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 1yau_1_E DATA FIRST_RESID 12 DATA SEQUENCE ITVFSPDGRL FQVEYAREAV KKGSTALGMK FANGVLLISD KKVRSRLIEQ DATA SEQUENCE NSIEKIQLID DYVAAVTSGL VADARVLVDF ARISAQQEKV TYGSLVNIEN DATA SEQUENCE LVKRVADQMQ QYTQYGGVRP YGVSLIFAGI DQIGPRLFDC DPAGTINEYK DATA SEQUENCE ATAIGSGKDA VVSFLEREYK ENLPEKEAVT LGIKALKSSL EEGEELKAPE DATA SEQUENCE IASITVGNKY RIYDQEEVKK FL 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.069 176.117 -0.079 0.000 1.063 12 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 12 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 13 T N 0.638 115.137 114.554 -0.092 0.000 3.327 13 T HA 0.780 5.130 4.350 0.000 0.000 0.373 13 T C -0.830 173.776 174.700 -0.158 0.000 1.589 13 T CA -0.462 61.552 62.100 -0.143 0.000 1.497 13 T CB 0.367 69.163 68.868 -0.120 0.000 1.032 13 T HN 0.113 nan 8.240 nan 0.000 0.640 14 V N 3.337 123.136 119.914 -0.192 0.000 2.851 14 V HA 0.522 4.642 4.120 0.000 0.000 0.307 14 V C -1.050 174.929 176.094 -0.192 0.000 1.129 14 V CA -1.134 61.089 62.300 -0.129 0.000 0.932 14 V CB 2.044 33.851 31.823 -0.028 0.000 1.024 14 V HN 0.761 nan 8.190 nan 0.000 0.426 15 F N 3.214 123.153 119.950 -0.018 0.000 2.443 15 F HA 0.408 4.935 4.527 0.000 0.000 0.353 15 F C 1.199 177.014 175.800 0.025 0.000 1.101 15 F CA 0.310 58.299 58.000 -0.019 0.000 1.226 15 F CB 1.322 40.306 39.000 -0.027 0.000 1.140 15 F HN 0.591 nan 8.300 nan 0.000 0.557 16 S N 3.091 118.931 115.700 0.234 0.000 2.624 16 S HA 0.288 4.758 4.470 0.000 0.000 0.263 16 S C -1.846 172.868 174.600 0.190 0.000 1.287 16 S CA -1.079 57.268 58.200 0.246 0.000 0.990 16 S CB 1.116 64.556 63.200 0.400 0.000 0.950 16 S HN 0.408 nan 8.310 nan 0.000 0.561 17 P HA -0.057 nan 4.420 nan 0.000 0.218 17 P C 0.216 177.559 177.300 0.072 0.000 1.146 17 P CA 1.132 64.286 63.100 0.091 0.000 0.813 17 P CB -0.049 31.697 31.700 0.077 0.000 0.778 18 D N -1.779 118.678 120.400 0.095 0.000 2.319 18 D HA 0.156 4.796 4.640 0.000 0.000 0.230 18 D C 1.280 177.608 176.300 0.046 0.000 1.094 18 D CA 0.615 54.651 54.000 0.060 0.000 0.856 18 D CB -0.427 40.413 40.800 0.068 0.000 0.915 18 D HN 0.112 nan 8.370 nan 0.000 0.517 19 G N 1.617 110.469 108.800 0.086 0.000 2.160 19 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 19 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 19 G C 0.173 175.209 174.900 0.226 0.000 1.022 19 G CA -0.305 44.886 45.100 0.152 0.000 0.741 19 G HN 0.290 nan 8.290 nan 0.000 0.508 20 R N -0.962 119.564 120.500 0.044 0.000 2.598 20 R HA 0.682 5.023 4.340 0.000 0.000 0.279 20 R C 0.367 176.461 176.300 -0.344 0.000 0.984 20 R CA -0.818 55.128 56.100 -0.256 0.000 0.999 20 R CB 1.083 30.979 30.300 -0.672 0.000 1.114 20 R HN 0.175 nan 8.270 nan 0.000 0.493 21 L N 3.603 124.565 121.223 -0.435 0.000 2.360 21 L HA 0.244 4.584 4.340 0.000 0.000 0.265 21 L C 0.310 176.923 176.870 -0.428 0.000 1.066 21 L CA -0.284 54.308 54.840 -0.412 0.000 0.929 21 L CB 0.229 42.063 42.059 -0.376 0.000 1.306 21 L HN 0.679 nan 8.230 nan 0.000 0.434 22 F N 0.081 119.841 119.950 -0.317 0.000 2.202 22 F HA -0.201 4.326 4.527 0.000 0.000 0.301 22 F C 2.485 177.757 175.800 -0.879 0.000 1.082 22 F CA 1.145 58.788 58.000 -0.594 0.000 1.313 22 F CB -0.087 38.550 39.000 -0.606 0.000 1.024 22 F HN 0.519 nan 8.300 nan 0.000 0.495 23 Q N 0.143 119.724 119.800 -0.364 0.000 2.135 23 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 23 Q C 2.564 178.501 176.000 -0.106 0.000 0.981 23 Q CA 1.314 56.995 55.803 -0.203 0.000 0.856 23 Q CB -0.712 27.980 28.738 -0.078 0.000 0.902 23 Q HN 0.317 nan 8.270 nan 0.000 0.425 24 V N 0.828 120.660 119.914 -0.138 0.000 2.323 24 V HA -0.206 3.914 4.120 0.000 0.000 0.244 24 V C 2.120 178.191 176.094 -0.039 0.000 1.041 24 V CA 1.637 63.896 62.300 -0.070 0.000 1.025 24 V CB -0.501 31.266 31.823 -0.094 0.000 0.656 24 V HN 0.359 nan 8.190 nan 0.000 0.451 25 E N -0.689 119.448 120.200 -0.106 0.000 2.130 25 E HA -0.240 4.110 4.350 0.000 0.000 0.196 25 E C 2.125 178.843 176.600 0.195 0.000 0.998 25 E CA 1.850 58.248 56.400 -0.003 0.000 0.806 25 E CB -0.255 29.410 29.700 -0.058 0.000 0.738 25 E HN 0.757 nan 8.360 nan 0.000 0.459 26 Y N -0.013 120.340 120.300 0.089 0.000 2.263 26 Y HA -0.102 4.448 4.550 0.000 0.000 0.292 26 Y C 2.572 178.501 175.900 0.049 0.000 1.130 26 Y CA -0.056 58.089 58.100 0.074 0.000 1.179 26 Y CB -0.055 38.450 38.460 0.074 0.000 0.998 26 Y HN 0.084 nan 8.280 nan 0.000 0.532 27 A N 0.830 123.766 122.820 0.194 0.000 1.972 27 A HA -0.188 4.132 4.320 0.000 0.000 0.219 27 A C 2.150 179.795 177.584 0.102 0.000 1.169 27 A CA 1.228 53.340 52.037 0.124 0.000 0.635 27 A CB -0.493 18.563 19.000 0.095 0.000 0.810 27 A HN 0.377 nan 8.150 nan 0.000 0.446 28 R N -0.542 120.019 120.500 0.102 0.000 2.092 28 R HA -0.088 4.252 4.340 0.000 0.000 0.231 28 R C 1.823 178.169 176.300 0.077 0.000 1.119 28 R CA 1.139 57.287 56.100 0.079 0.000 0.970 28 R CB -0.248 30.096 30.300 0.073 0.000 0.864 28 R HN 0.484 nan 8.270 nan 0.000 0.440 29 E N 0.702 120.962 120.200 0.100 0.000 2.160 29 E HA -0.171 4.179 4.350 0.000 0.000 0.195 29 E C 1.875 178.504 176.600 0.048 0.000 0.991 29 E CA 1.349 57.793 56.400 0.074 0.000 0.810 29 E CB -0.128 29.619 29.700 0.078 0.000 0.742 29 E HN 0.330 nan 8.360 nan 0.000 0.466 30 A N 0.707 123.559 122.820 0.053 0.000 1.968 30 A HA -0.087 4.234 4.320 0.000 0.000 0.217 30 A C 2.575 180.177 177.584 0.030 0.000 1.169 30 A CA 1.031 53.090 52.037 0.038 0.000 0.638 30 A CB -0.390 18.638 19.000 0.046 0.000 0.812 30 A HN 0.132 nan 8.150 nan 0.000 0.446 31 V N 0.313 120.248 119.914 0.035 0.000 2.358 31 V HA -0.251 3.869 4.120 0.000 0.000 0.246 31 V C 2.246 178.347 176.094 0.012 0.000 1.047 31 V CA 2.210 64.523 62.300 0.022 0.000 1.035 31 V CB -0.686 31.152 31.823 0.025 0.000 0.658 31 V HN 0.541 nan 8.190 nan 0.000 0.452 32 K N 0.119 120.530 120.400 0.018 0.000 2.360 32 K HA -0.165 4.156 4.320 0.000 0.000 0.201 32 K C 1.824 178.426 176.600 0.004 0.000 1.046 32 K CA 1.075 57.369 56.287 0.012 0.000 0.940 32 K CB -0.147 32.365 32.500 0.019 0.000 0.748 32 K HN 0.458 nan 8.250 nan 0.000 0.465 33 K N 0.230 120.633 120.400 0.005 0.000 2.393 33 K HA 0.058 4.378 4.320 0.000 0.000 0.193 33 K C 0.896 177.493 176.600 -0.006 0.000 1.026 33 K CA -0.109 56.177 56.287 -0.000 0.000 1.064 33 K CB 0.777 33.278 32.500 0.001 0.000 0.833 33 K HN 0.092 nan 8.250 nan 0.000 0.521 34 G N 0.736 109.532 108.800 -0.007 0.000 2.572 34 G HA2 0.117 4.077 3.960 0.000 0.000 0.261 34 G HA3 0.117 4.077 3.960 0.000 0.000 0.261 34 G C -0.366 174.521 174.900 -0.021 0.000 1.197 34 G CA -0.587 44.504 45.100 -0.014 0.000 0.870 34 G HN 0.048 nan 8.290 nan 0.000 0.548 35 S N 0.026 115.710 115.700 -0.027 0.000 2.549 35 S HA 0.231 4.701 4.470 0.000 0.000 0.283 35 S C 0.741 175.317 174.600 -0.041 0.000 1.320 35 S CA -0.388 57.792 58.200 -0.033 0.000 1.058 35 S CB 0.768 63.946 63.200 -0.035 0.000 0.882 35 S HN 0.693 nan 8.310 nan 0.000 0.498 36 T N 2.863 117.391 114.554 -0.044 0.000 2.933 36 T HA 0.404 4.754 4.350 0.000 0.000 0.306 36 T C 0.296 174.958 174.700 -0.065 0.000 1.045 36 T CA 0.059 62.127 62.100 -0.054 0.000 1.143 36 T CB 0.121 68.954 68.868 -0.058 0.000 1.003 36 T HN 0.866 nan 8.240 nan 0.000 0.540 37 A N 2.345 125.122 122.820 -0.071 0.000 2.566 37 A HA 0.861 5.181 4.320 0.000 0.000 0.292 37 A C -1.172 176.360 177.584 -0.087 0.000 1.112 37 A CA -1.087 50.902 52.037 -0.081 0.000 0.707 37 A CB 1.370 20.321 19.000 -0.082 0.000 1.302 37 A HN 0.954 nan 8.150 nan 0.000 0.409 38 L N -1.913 119.257 121.223 -0.089 0.000 2.479 38 L HA 1.050 5.391 4.340 0.000 0.000 0.255 38 L C -0.195 176.631 176.870 -0.074 0.000 1.026 38 L CA -0.181 54.603 54.840 -0.092 0.000 0.842 38 L CB 1.650 43.654 42.059 -0.092 0.000 1.444 38 L HN 1.321 nan 8.230 nan 0.000 0.409 39 G N 0.970 109.727 108.800 -0.072 0.000 2.659 39 G HA2 0.763 4.723 3.960 0.000 0.000 0.296 39 G HA3 0.763 4.723 3.960 0.000 0.000 0.296 39 G C -1.421 173.457 174.900 -0.037 0.000 1.369 39 G CA -0.556 44.527 45.100 -0.027 0.000 0.937 39 G HN 1.166 nan 8.290 nan 0.000 0.485 40 M N -0.021 119.599 119.600 0.033 0.000 2.470 40 M HA 0.656 5.136 4.480 0.000 0.000 0.285 40 M C -1.624 174.777 176.300 0.169 0.000 1.213 40 M CA -0.933 54.394 55.300 0.045 0.000 0.901 40 M CB 2.449 35.102 32.600 0.089 0.000 1.718 40 M HN 0.262 nan 8.290 nan 0.000 0.469 41 K N 2.729 123.211 120.400 0.135 0.000 2.249 41 K HA 0.630 4.950 4.320 0.000 0.000 0.280 41 K C -1.098 175.682 176.600 0.299 0.000 1.033 41 K CA -0.161 56.199 56.287 0.122 0.000 0.946 41 K CB 0.844 33.377 32.500 0.054 0.000 1.005 41 K HN 0.561 nan 8.250 nan 0.000 0.469 42 F N -0.430 119.586 119.950 0.111 0.000 2.782 42 F HA 0.674 5.202 4.527 0.000 0.000 0.366 42 F C -0.412 175.421 175.800 0.054 0.000 1.171 42 F CA -1.770 56.283 58.000 0.088 0.000 1.064 42 F CB 0.274 39.319 39.000 0.074 0.000 1.449 42 F HN 0.367 nan 8.300 nan 0.000 0.520 43 A N 1.335 124.328 122.820 0.288 0.000 2.524 43 A HA 0.149 4.469 4.320 0.000 0.000 0.271 43 A C 0.259 177.837 177.584 -0.011 0.000 1.097 43 A CA 0.623 52.737 52.037 0.128 0.000 0.791 43 A CB -2.129 16.975 19.000 0.174 0.000 1.028 43 A HN 0.938 nan 8.150 nan 0.000 0.518 44 N N 0.171 118.799 118.700 -0.120 0.000 2.747 44 N HA -0.184 4.556 4.740 0.000 0.000 0.249 44 N C 0.292 175.600 175.510 -0.336 0.000 1.107 44 N CA 0.832 53.788 53.050 -0.156 0.000 0.707 44 N CB -0.960 37.497 38.487 -0.050 0.000 1.054 44 N HN 1.229 nan 8.380 nan 0.000 0.555 45 G N -1.374 106.993 108.800 -0.723 0.000 2.608 45 G HA2 0.687 4.647 3.960 0.000 0.000 0.291 45 G HA3 0.687 4.647 3.960 0.000 0.000 0.291 45 G C -1.782 172.417 174.900 -1.168 0.000 1.425 45 G CA -0.164 44.231 45.100 -1.175 0.000 0.787 45 G HN 0.313 nan 8.290 nan 0.000 0.484 46 V N -0.193 119.301 119.914 -0.701 0.000 3.048 46 V HA 0.809 4.929 4.120 0.000 0.000 0.303 46 V C -1.573 174.645 176.094 0.206 0.000 1.214 46 V CA -0.613 61.593 62.300 -0.157 0.000 0.984 46 V CB 1.964 33.751 31.823 -0.060 0.000 1.054 46 V HN 1.504 nan 8.190 nan 0.000 0.430 47 L N 4.368 125.778 121.223 0.311 0.000 2.376 47 L HA 0.844 5.184 4.340 0.000 0.000 0.258 47 L C -1.613 175.334 176.870 0.129 0.000 1.013 47 L CA -0.675 54.315 54.840 0.250 0.000 0.822 47 L CB 2.032 44.212 42.059 0.200 0.000 1.388 47 L HN 0.553 nan 8.230 nan 0.000 0.413 48 L N 2.468 123.736 121.223 0.075 0.000 2.365 48 L HA 0.678 5.018 4.340 0.000 0.000 0.273 48 L C -0.919 175.901 176.870 -0.084 0.000 1.000 48 L CA -0.484 54.357 54.840 0.002 0.000 0.819 48 L CB 2.148 44.212 42.059 0.008 0.000 1.284 48 L HN 0.619 nan 8.230 nan 0.000 0.418 49 I N 1.489 121.999 120.570 -0.101 0.000 2.582 49 I HA 0.389 4.559 4.170 0.000 0.000 0.292 49 I C -0.532 175.520 176.117 -0.108 0.000 1.066 49 I CA -0.376 60.843 61.300 -0.135 0.000 1.053 49 I CB 2.324 40.229 38.000 -0.158 0.000 1.241 49 I HN 0.438 nan 8.210 nan 0.000 0.421 50 S N 3.509 119.147 115.700 -0.103 0.000 2.594 50 S HA 0.281 4.751 4.470 0.000 0.000 0.296 50 S C -0.995 173.561 174.600 -0.074 0.000 1.124 50 S CA -0.621 57.528 58.200 -0.085 0.000 1.011 50 S CB 1.331 64.482 63.200 -0.081 0.000 1.016 50 S HN 0.628 nan 8.310 nan 0.000 0.485 51 D N 2.890 123.249 120.400 -0.067 0.000 2.424 51 D HA 0.120 4.760 4.640 0.000 0.000 0.244 51 D C -0.389 175.884 176.300 -0.045 0.000 1.134 51 D CA 0.563 54.530 54.000 -0.055 0.000 0.881 51 D CB 0.552 41.320 40.800 -0.053 0.000 1.191 51 D HN 0.369 nan 8.370 nan 0.000 0.445 52 K N 3.606 123.984 120.400 -0.036 0.000 2.354 52 K HA 0.158 4.479 4.320 0.000 0.000 0.257 52 K C -0.171 176.415 176.600 -0.023 0.000 1.062 52 K CA -0.472 55.798 56.287 -0.028 0.000 0.971 52 K CB 0.751 33.237 32.500 -0.023 0.000 1.305 52 K HN 0.258 nan 8.250 nan 0.000 0.449 53 K N 2.496 122.882 120.400 -0.023 0.000 2.243 53 K HA 0.093 4.413 4.320 0.000 0.000 0.232 53 K C -0.244 176.347 176.600 -0.015 0.000 1.237 53 K CA -0.124 56.151 56.287 -0.019 0.000 1.161 53 K CB 0.300 32.788 32.500 -0.019 0.000 1.505 53 K HN 0.177 nan 8.250 nan 0.000 0.271 54 V N 2.991 122.898 119.914 -0.013 0.000 2.455 54 V HA 0.082 4.202 4.120 0.000 0.000 0.273 54 V C 1.277 177.366 176.094 -0.008 0.000 1.045 54 V CA 0.055 62.349 62.300 -0.010 0.000 0.976 54 V CB 0.990 32.809 31.823 -0.008 0.000 0.993 54 V HN 0.604 nan 8.190 nan 0.000 0.475 55 R N 2.310 122.806 120.500 -0.007 0.000 2.335 55 R HA 0.273 4.613 4.340 0.000 0.000 0.210 55 R C 0.372 176.669 176.300 -0.005 0.000 0.892 55 R CA 0.206 56.302 56.100 -0.006 0.000 1.048 55 R CB 1.035 31.331 30.300 -0.007 0.000 1.067 55 R HN 0.607 nan 8.270 nan 0.000 0.524 56 S N -0.299 115.399 115.700 -0.004 0.000 2.533 56 S HA 0.196 4.666 4.470 0.000 0.000 0.271 56 S C 0.404 175.003 174.600 -0.003 0.000 1.143 56 S CA -0.792 57.406 58.200 -0.003 0.000 0.891 56 S CB 1.505 64.703 63.200 -0.003 0.000 1.105 56 S HN 0.336 nan 8.310 nan 0.000 0.468 57 R N 3.604 124.103 120.500 -0.002 0.000 2.323 57 R HA 0.229 4.569 4.340 0.000 0.000 0.198 57 R C 0.668 176.968 176.300 -0.001 0.000 0.988 57 R CA 0.746 56.845 56.100 -0.001 0.000 1.041 57 R CB -0.440 29.860 30.300 -0.001 0.000 0.926 57 R HN 0.610 nan 8.270 nan 0.000 0.476 58 L N 0.830 122.052 121.223 -0.002 0.000 2.558 58 L HA 0.279 4.619 4.340 0.000 0.000 0.225 58 L C 0.709 177.578 176.870 -0.002 0.000 1.128 58 L CA -0.050 54.789 54.840 -0.001 0.000 0.868 58 L CB 0.082 42.140 42.059 -0.001 0.000 1.006 58 L HN 0.133 nan 8.230 nan 0.000 0.454 59 I N 0.441 121.010 120.570 -0.002 0.000 2.395 59 I HA 0.057 4.227 4.170 0.000 0.000 0.289 59 I C 0.531 176.647 176.117 -0.002 0.000 1.023 59 I CA -0.412 60.886 61.300 -0.003 0.000 1.350 59 I CB 0.934 38.932 38.000 -0.004 0.000 1.409 59 I HN 0.002 nan 8.210 nan 0.000 0.507 60 E N 6.071 126.270 120.200 -0.002 0.000 2.351 60 E HA -0.044 4.306 4.350 0.000 0.000 0.266 60 E C 0.530 177.128 176.600 -0.003 0.000 1.031 60 E CA -0.162 56.237 56.400 -0.002 0.000 0.911 60 E CB 1.061 30.760 29.700 -0.002 0.000 0.986 60 E HN 0.479 nan 8.360 nan 0.000 0.446 61 Q N 3.711 123.510 119.800 -0.002 0.000 1.990 61 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 61 Q C 1.409 177.408 176.000 -0.002 0.000 0.980 61 Q CA 1.565 57.367 55.803 -0.002 0.000 0.832 61 Q CB -0.766 27.972 28.738 0.001 0.000 0.897 61 Q HN 0.474 nan 8.270 nan 0.000 0.427 62 N N 0.196 118.896 118.700 -0.000 0.000 2.165 62 N HA -0.286 4.454 4.740 0.000 0.000 0.200 62 N C 1.756 177.263 175.510 -0.004 0.000 0.991 62 N CA 2.352 55.402 53.050 -0.001 0.000 0.904 62 N CB -0.536 37.951 38.487 0.000 0.000 1.068 62 N HN 0.279 nan 8.380 nan 0.000 0.530 63 S N -0.312 115.385 115.700 -0.006 0.000 2.362 63 S HA 0.113 4.583 4.470 0.000 0.000 0.221 63 S C 0.459 175.051 174.600 -0.013 0.000 1.032 63 S CA 0.174 58.369 58.200 -0.008 0.000 0.973 63 S CB -0.180 63.017 63.200 -0.007 0.000 0.849 63 S HN 0.268 nan 8.310 nan 0.000 0.465 64 I N 2.626 123.188 120.570 -0.013 0.000 2.691 64 I HA 0.142 4.312 4.170 0.000 0.000 0.288 64 I C -0.174 175.929 176.117 -0.023 0.000 1.143 64 I CA 0.485 61.775 61.300 -0.017 0.000 1.364 64 I CB -0.113 37.878 38.000 -0.016 0.000 1.435 64 I HN 0.118 nan 8.210 nan 0.000 0.551 65 E N 5.952 126.134 120.200 -0.029 0.000 2.165 65 E HA 0.208 4.559 4.350 0.000 0.000 0.266 65 E C 0.047 176.617 176.600 -0.051 0.000 0.889 65 E CA -0.621 55.755 56.400 -0.040 0.000 0.756 65 E CB 2.575 32.250 29.700 -0.041 0.000 1.131 65 E HN 0.453 nan 8.360 nan 0.000 0.411 66 K N 1.850 122.216 120.400 -0.057 0.000 2.262 66 K HA 0.188 4.508 4.320 0.000 0.000 0.200 66 K C 0.632 177.176 176.600 -0.092 0.000 1.049 66 K CA 0.428 56.674 56.287 -0.069 0.000 0.979 66 K CB 0.370 32.832 32.500 -0.064 0.000 0.773 66 K HN 0.453 nan 8.250 nan 0.000 0.474 67 I N 2.270 122.783 120.570 -0.095 0.000 2.371 67 I HA 0.076 4.246 4.170 0.000 0.000 0.290 67 I C -0.451 175.587 176.117 -0.132 0.000 1.028 67 I CA -0.327 60.899 61.300 -0.124 0.000 1.345 67 I CB 1.132 39.060 38.000 -0.119 0.000 1.407 67 I HN 0.100 nan 8.210 nan 0.000 0.501 68 Q N 7.248 126.950 119.800 -0.162 0.000 2.309 68 Q HA 0.460 4.800 4.340 0.000 0.000 0.270 68 Q C -0.750 175.145 176.000 -0.174 0.000 1.023 68 Q CA -0.724 54.994 55.803 -0.142 0.000 0.758 68 Q CB 2.706 31.374 28.738 -0.116 0.000 1.247 68 Q HN 0.591 nan 8.270 nan 0.000 0.455 69 L N 3.507 124.629 121.223 -0.168 0.000 2.455 69 L HA 0.034 4.375 4.340 0.000 0.000 0.272 69 L C 1.190 178.011 176.870 -0.082 0.000 1.174 69 L CA -0.126 54.609 54.840 -0.176 0.000 0.869 69 L CB 0.315 42.287 42.059 -0.144 0.000 1.130 69 L HN 0.546 nan 8.230 nan 0.000 0.474 70 I N 1.190 121.738 120.570 -0.036 0.000 2.556 70 I HA 0.001 4.171 4.170 0.000 0.000 0.251 70 I C 0.858 176.999 176.117 0.040 0.000 1.105 70 I CA 1.052 62.376 61.300 0.040 0.000 1.436 70 I CB -0.791 37.295 38.000 0.143 0.000 1.139 70 I HN 0.719 nan 8.210 nan 0.000 0.438 71 D N -1.358 119.074 120.400 0.053 0.000 3.076 71 D HA 0.076 4.716 4.640 0.000 0.000 0.301 71 D C 0.319 176.618 176.300 -0.001 0.000 1.260 71 D CA -0.377 53.645 54.000 0.038 0.000 1.027 71 D CB 0.120 40.970 40.800 0.083 0.000 1.370 71 D HN -0.247 nan 8.370 nan 0.000 0.602 72 D N -1.542 118.794 120.400 -0.106 0.000 2.371 72 D HA -0.004 4.636 4.640 0.000 0.000 0.221 72 D C 0.342 176.431 176.300 -0.352 0.000 0.986 72 D CA 0.918 54.732 54.000 -0.310 0.000 0.899 72 D CB 0.120 40.565 40.800 -0.592 0.000 0.902 72 D HN 0.375 nan 8.370 nan 0.000 0.530 73 Y N -0.743 119.701 120.300 0.239 0.000 2.527 73 Y HA 0.249 4.799 4.550 0.000 0.000 0.247 73 Y C 0.078 176.191 175.900 0.355 0.000 1.138 73 Y CA -0.326 57.916 58.100 0.236 0.000 1.228 73 Y CB 1.342 39.871 38.460 0.115 0.000 1.252 73 Y HN -0.322 nan 8.280 nan 0.000 0.531 74 V N 0.417 120.606 119.914 0.459 0.000 2.777 74 V HA 0.837 4.957 4.120 0.000 0.000 0.306 74 V C -0.619 175.552 176.094 0.129 0.000 1.112 74 V CA -1.116 61.408 62.300 0.375 0.000 0.917 74 V CB 1.426 33.418 31.823 0.282 0.000 1.018 74 V HN 0.082 nan 8.190 nan 0.000 0.426 75 A N 3.128 125.976 122.820 0.048 0.000 2.469 75 A HA 1.083 5.403 4.320 0.000 0.000 0.299 75 A C -0.543 176.977 177.584 -0.108 0.000 1.098 75 A CA -0.179 51.722 52.037 -0.226 0.000 0.737 75 A CB 2.134 20.701 19.000 -0.721 0.000 1.312 75 A HN 1.780 nan 8.150 nan 0.000 0.414 76 A N -0.362 122.316 122.820 -0.237 0.000 2.469 76 A HA 0.856 5.176 4.320 0.000 0.000 0.299 76 A C -1.293 176.118 177.584 -0.289 0.000 1.098 76 A CA -0.575 51.218 52.037 -0.407 0.000 0.737 76 A CB 1.626 20.171 19.000 -0.759 0.000 1.312 76 A HN 2.095 nan 8.150 nan 0.000 0.414 77 V N 0.707 120.453 119.914 -0.279 0.000 2.841 77 V HA 0.841 4.962 4.120 0.000 0.000 0.310 77 V C -0.311 175.666 176.094 -0.195 0.000 1.090 77 V CA 0.450 62.636 62.300 -0.190 0.000 0.930 77 V CB 2.468 34.210 31.823 -0.135 0.000 1.014 77 V HN 1.609 nan 8.190 nan 0.000 0.425 78 T N 1.927 116.394 114.554 -0.145 0.000 2.916 78 T HA 0.825 5.176 4.350 0.000 0.000 0.292 78 T C -0.604 174.050 174.700 -0.076 0.000 1.064 78 T CA -0.681 61.349 62.100 -0.117 0.000 1.011 78 T CB 1.819 70.621 68.868 -0.110 0.000 1.152 78 T HN 1.002 nan 8.240 nan 0.000 0.510 79 S N -0.667 115.001 115.700 -0.053 0.000 2.536 79 S HA 0.808 5.278 4.470 0.000 0.000 0.271 79 S C 0.061 174.653 174.600 -0.014 0.000 1.134 79 S CA 0.652 58.832 58.200 -0.034 0.000 0.897 79 S CB 0.873 64.053 63.200 -0.033 0.000 1.094 79 S HN 2.211 nan 8.310 nan 0.000 0.473 80 G N 2.556 111.353 108.800 -0.005 0.000 2.341 80 G HA2 -0.048 3.912 3.960 0.000 0.000 0.196 80 G HA3 -0.048 3.912 3.960 0.000 0.000 0.196 80 G C -1.346 173.562 174.900 0.013 0.000 1.231 80 G CA -0.533 44.574 45.100 0.011 0.000 1.155 80 G HN 1.022 nan 8.290 nan 0.000 0.529 81 L N 1.811 123.050 121.223 0.027 0.000 2.477 81 L HA 0.247 4.588 4.340 0.000 0.000 0.272 81 L C 2.238 179.123 176.870 0.025 0.000 1.157 81 L CA 0.091 54.947 54.840 0.028 0.000 0.889 81 L CB 0.958 43.041 42.059 0.040 0.000 1.158 81 L HN 0.789 nan 8.230 nan 0.000 0.473 82 V N 0.678 120.601 119.914 0.015 0.000 2.719 82 V HA -0.107 4.013 4.120 0.000 0.000 0.252 82 V C 2.196 178.300 176.094 0.016 0.000 1.065 82 V CA 1.338 63.642 62.300 0.007 0.000 1.086 82 V CB -0.658 31.164 31.823 -0.002 0.000 0.700 82 V HN 0.880 nan 8.190 nan 0.000 0.467 83 A N 0.993 123.828 122.820 0.025 0.000 1.873 83 A HA -0.195 4.125 4.320 0.000 0.000 0.215 83 A C 1.901 179.521 177.584 0.060 0.000 1.186 83 A CA 2.046 54.104 52.037 0.035 0.000 0.616 83 A CB -0.902 18.117 19.000 0.031 0.000 0.823 83 A HN 0.511 nan 8.150 nan 0.000 0.442 84 D N 0.157 120.605 120.400 0.081 0.000 2.116 84 D HA -0.115 4.525 4.640 0.000 0.000 0.193 84 D C 2.231 178.604 176.300 0.122 0.000 0.998 84 D CA 1.799 55.896 54.000 0.162 0.000 0.836 84 D CB -0.453 40.461 40.800 0.190 0.000 0.951 84 D HN 0.418 nan 8.370 nan 0.000 0.449 85 A N 0.592 123.445 122.820 0.055 0.000 1.883 85 A HA -0.228 4.092 4.320 0.000 0.000 0.217 85 A C 2.167 179.747 177.584 -0.007 0.000 1.186 85 A CA 1.863 53.899 52.037 -0.002 0.000 0.624 85 A CB -0.589 18.399 19.000 -0.019 0.000 0.822 85 A HN 0.155 nan 8.150 nan 0.000 0.444 86 R N -0.484 120.023 120.500 0.011 0.000 2.091 86 R HA -0.125 4.215 4.340 0.000 0.000 0.238 86 R C 1.953 178.273 176.300 0.032 0.000 1.136 86 R CA 1.902 58.010 56.100 0.013 0.000 0.959 86 R CB -0.446 29.865 30.300 0.018 0.000 0.856 86 R HN 0.314 nan 8.270 nan 0.000 0.437 87 V N 1.228 121.176 119.914 0.057 0.000 2.358 87 V HA -0.234 3.886 4.120 0.000 0.000 0.246 87 V C 2.327 178.459 176.094 0.063 0.000 1.047 87 V CA 1.637 63.987 62.300 0.085 0.000 1.035 87 V CB -0.296 31.612 31.823 0.143 0.000 0.658 87 V HN 0.344 nan 8.190 nan 0.000 0.452 88 L N -0.804 120.403 121.223 -0.026 0.000 2.093 88 L HA -0.136 4.204 4.340 0.000 0.000 0.208 88 L C 2.444 179.353 176.870 0.064 0.000 1.085 88 L CA 0.997 55.787 54.840 -0.082 0.000 0.755 88 L CB -0.607 41.311 42.059 -0.236 0.000 0.904 88 L HN 0.181 nan 8.230 nan 0.000 0.435 89 V N -0.137 119.794 119.914 0.029 0.000 2.343 89 V HA -0.288 3.832 4.120 0.000 0.000 0.247 89 V C 2.143 178.279 176.094 0.070 0.000 1.051 89 V CA 1.884 64.206 62.300 0.037 0.000 1.036 89 V CB -0.503 31.307 31.823 -0.021 0.000 0.654 89 V HN 0.448 nan 8.190 nan 0.000 0.451 90 D N -0.402 120.040 120.400 0.069 0.000 2.104 90 D HA -0.215 4.425 4.640 0.000 0.000 0.194 90 D C 1.915 178.265 176.300 0.083 0.000 0.994 90 D CA 1.531 55.570 54.000 0.064 0.000 0.830 90 D CB -0.435 40.407 40.800 0.069 0.000 0.959 90 D HN 0.458 nan 8.370 nan 0.000 0.452 91 F N 1.724 121.666 119.950 -0.013 0.000 2.091 91 F HA -0.243 4.284 4.527 0.000 0.000 0.299 91 F C 2.265 178.061 175.800 -0.007 0.000 1.103 91 F CA 1.940 59.928 58.000 -0.020 0.000 1.228 91 F CB -0.166 38.800 39.000 -0.057 0.000 0.984 91 F HN -0.051 nan 8.300 nan 0.000 0.477 92 A N 0.445 123.383 122.820 0.198 0.000 1.902 92 A HA -0.179 4.141 4.320 0.000 0.000 0.217 92 A C 2.284 179.876 177.584 0.014 0.000 1.181 92 A CA 1.669 53.784 52.037 0.129 0.000 0.623 92 A CB -0.792 18.404 19.000 0.328 0.000 0.818 92 A HN 0.454 nan 8.150 nan 0.000 0.443 93 R N -0.638 119.876 120.500 0.023 0.000 2.094 93 R HA -0.165 4.176 4.340 0.000 0.000 0.239 93 R C 2.015 178.278 176.300 -0.061 0.000 1.137 93 R CA 2.010 58.105 56.100 -0.008 0.000 0.943 93 R CB -0.565 29.734 30.300 -0.001 0.000 0.850 93 R HN 0.592 nan 8.270 nan 0.000 0.433 94 I N -0.241 120.261 120.570 -0.113 0.000 2.252 94 I HA -0.276 3.894 4.170 0.000 0.000 0.245 94 I C 2.612 178.603 176.117 -0.210 0.000 1.102 94 I CA 1.153 62.361 61.300 -0.152 0.000 1.385 94 I CB -0.267 37.632 38.000 -0.169 0.000 1.064 94 I HN 0.179 nan 8.210 nan 0.000 0.414 95 S N 0.419 115.921 115.700 -0.331 0.000 2.382 95 S HA -0.163 4.307 4.470 0.000 0.000 0.228 95 S C 2.203 176.711 174.600 -0.153 0.000 1.027 95 S CA 1.333 59.336 58.200 -0.327 0.000 0.991 95 S CB -0.193 62.706 63.200 -0.501 0.000 0.823 95 S HN 0.461 nan 8.310 nan 0.000 0.469 96 A N 1.273 124.034 122.820 -0.098 0.000 1.877 96 A HA -0.099 4.221 4.320 0.000 0.000 0.216 96 A C 2.230 179.803 177.584 -0.019 0.000 1.186 96 A CA 1.500 53.516 52.037 -0.034 0.000 0.620 96 A CB -0.779 18.224 19.000 0.006 0.000 0.822 96 A HN 0.540 nan 8.150 nan 0.000 0.443 97 Q N -0.096 119.684 119.800 -0.033 0.000 2.135 97 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 97 Q C 2.156 178.132 176.000 -0.039 0.000 0.981 97 Q CA 1.894 57.681 55.803 -0.026 0.000 0.856 97 Q CB -0.571 28.148 28.738 -0.032 0.000 0.902 97 Q HN 0.840 nan 8.270 nan 0.000 0.425 98 Q N 0.333 120.092 119.800 -0.067 0.000 2.096 98 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 98 Q C 2.008 177.973 176.000 -0.059 0.000 0.982 98 Q CA 1.417 57.175 55.803 -0.075 0.000 0.850 98 Q CB -0.131 28.547 28.738 -0.100 0.000 0.901 98 Q HN 0.480 nan 8.270 nan 0.000 0.422 99 E N 1.009 121.200 120.200 -0.016 0.000 2.150 99 E HA -0.164 4.186 4.350 0.000 0.000 0.193 99 E C 1.623 178.275 176.600 0.087 0.000 0.985 99 E CA 0.785 57.228 56.400 0.071 0.000 0.814 99 E CB 0.232 29.999 29.700 0.110 0.000 0.752 99 E HN 0.201 nan 8.360 nan 0.000 0.466 100 K N 0.071 120.497 120.400 0.043 0.000 2.103 100 K HA -0.063 4.257 4.320 0.000 0.000 0.204 100 K C 2.161 178.768 176.600 0.012 0.000 1.052 100 K CA 1.012 57.327 56.287 0.047 0.000 0.945 100 K CB 0.071 32.596 32.500 0.043 0.000 0.722 100 K HN 0.071 nan 8.250 nan 0.000 0.443 101 V N 1.452 121.350 119.914 -0.026 0.000 2.358 101 V HA -0.225 3.895 4.120 0.000 0.000 0.246 101 V C 2.206 178.239 176.094 -0.102 0.000 1.047 101 V CA 1.995 64.264 62.300 -0.052 0.000 1.035 101 V CB -0.528 31.261 31.823 -0.058 0.000 0.658 101 V HN 0.375 nan 8.190 nan 0.000 0.452 102 T N -0.741 113.701 114.554 -0.186 0.000 2.668 102 T HA -0.153 4.197 4.350 0.000 0.000 0.262 102 T C 1.626 176.065 174.700 -0.436 0.000 1.045 102 T CA 2.034 63.895 62.100 -0.398 0.000 1.152 102 T CB -0.275 68.197 68.868 -0.660 0.000 0.864 102 T HN 0.549 nan 8.240 nan 0.000 0.419 103 Y N -0.061 120.228 120.300 -0.017 0.000 2.458 103 Y HA 0.432 4.982 4.550 0.000 0.000 0.254 103 Y C 2.052 177.944 175.900 -0.013 0.000 1.120 103 Y CA -0.059 58.031 58.100 -0.016 0.000 1.282 103 Y CB 0.070 38.519 38.460 -0.019 0.000 1.109 103 Y HN 0.374 nan 8.280 nan 0.000 0.526 104 G N 0.256 109.117 108.800 0.102 0.000 2.234 104 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 104 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 104 G C 0.302 175.242 174.900 0.067 0.000 0.997 104 G CA 0.276 45.415 45.100 0.065 0.000 0.623 104 G HN 0.714 nan 8.290 nan 0.000 0.514 105 S N -1.587 114.168 115.700 0.091 0.000 2.636 105 S HA 0.682 5.152 4.470 0.000 0.000 0.268 105 S C -1.196 173.441 174.600 0.062 0.000 1.159 105 S CA -0.431 57.804 58.200 0.058 0.000 0.815 105 S CB 1.759 64.969 63.200 0.018 0.000 1.130 105 S HN 1.114 nan 8.310 nan 0.000 0.471 106 L N 2.757 123.997 121.223 0.028 0.000 2.297 106 L HA 0.501 4.841 4.340 0.000 0.000 0.277 106 L C 0.442 177.294 176.870 -0.029 0.000 1.040 106 L CA -0.474 54.374 54.840 0.013 0.000 0.867 106 L CB 0.965 43.045 42.059 0.035 0.000 1.244 106 L HN 0.766 nan 8.230 nan 0.000 0.433 107 V N 2.888 122.766 119.914 -0.060 0.000 2.407 107 V HA -0.022 4.098 4.120 0.000 0.000 0.245 107 V C 0.738 176.796 176.094 -0.059 0.000 1.041 107 V CA 1.098 63.354 62.300 -0.073 0.000 1.040 107 V CB -0.326 31.434 31.823 -0.104 0.000 0.671 107 V HN 0.744 nan 8.190 nan 0.000 0.455 108 N N -0.465 118.197 118.700 -0.064 0.000 2.576 108 N HA 0.313 5.053 4.740 0.000 0.000 0.269 108 N C 0.426 175.899 175.510 -0.062 0.000 1.058 108 N CA -0.250 52.774 53.050 -0.044 0.000 0.860 108 N CB 1.291 39.748 38.487 -0.051 0.000 1.249 108 N HN 0.144 nan 8.380 nan 0.000 0.525 109 I N 1.408 121.962 120.570 -0.027 0.000 2.381 109 I HA -0.294 3.876 4.170 0.000 0.000 0.255 109 I C 2.105 178.035 176.117 -0.311 0.000 1.140 109 I CA 1.132 62.383 61.300 -0.081 0.000 1.404 109 I CB 0.097 38.141 38.000 0.074 0.000 1.075 109 I HN 0.657 nan 8.210 nan 0.000 0.433 110 E N 1.338 121.338 120.200 -0.333 0.000 2.118 110 E HA -0.262 4.088 4.350 0.000 0.000 0.195 110 E C 1.762 178.100 176.600 -0.437 0.000 0.992 110 E CA 1.835 57.851 56.400 -0.640 0.000 0.804 110 E CB -0.003 29.548 29.700 -0.249 0.000 0.741 110 E HN 0.609 nan 8.360 nan 0.000 0.458 111 N N 0.427 118.973 118.700 -0.256 0.000 2.084 111 N HA -0.173 4.567 4.740 0.000 0.000 0.190 111 N C 1.786 177.175 175.510 -0.202 0.000 1.030 111 N CA 1.088 54.026 53.050 -0.186 0.000 0.849 111 N CB -0.254 38.159 38.487 -0.122 0.000 1.012 111 N HN 0.097 nan 8.380 nan 0.000 0.423 112 L N 0.920 122.006 121.223 -0.229 0.000 2.013 112 L HA -0.157 4.183 4.340 0.000 0.000 0.212 112 L C 1.845 178.480 176.870 -0.391 0.000 1.073 112 L CA 1.529 56.217 54.840 -0.254 0.000 0.753 112 L CB -0.588 41.327 42.059 -0.240 0.000 0.890 112 L HN 0.034 nan 8.230 nan 0.000 0.432 113 V N -0.413 119.140 119.914 -0.602 0.000 2.343 113 V HA -0.304 3.816 4.120 0.000 0.000 0.247 113 V C 2.617 178.478 176.094 -0.387 0.000 1.051 113 V CA 2.066 63.920 62.300 -0.743 0.000 1.036 113 V CB -0.665 30.615 31.823 -0.906 0.000 0.654 113 V HN 0.467 nan 8.190 nan 0.000 0.451 114 K N -0.280 119.935 120.400 -0.308 0.000 2.063 114 K HA -0.201 4.119 4.320 0.000 0.000 0.208 114 K C 2.402 178.948 176.600 -0.090 0.000 1.048 114 K CA 1.604 57.791 56.287 -0.166 0.000 0.928 114 K CB -0.240 32.175 32.500 -0.140 0.000 0.713 114 K HN 0.421 nan 8.250 nan 0.000 0.442 115 R N 0.339 120.799 120.500 -0.066 0.000 2.070 115 R HA -0.112 4.228 4.340 0.000 0.000 0.233 115 R C 2.353 178.724 176.300 0.119 0.000 1.137 115 R CA 1.443 57.577 56.100 0.057 0.000 0.945 115 R CB -0.600 29.751 30.300 0.085 0.000 0.845 115 R HN 0.013 nan 8.270 nan 0.000 0.430 116 V N 1.252 121.216 119.914 0.084 0.000 2.287 116 V HA -0.284 3.836 4.120 0.000 0.000 0.248 116 V C 2.477 178.489 176.094 -0.136 0.000 1.053 116 V CA 2.104 64.408 62.300 0.007 0.000 1.027 116 V CB -0.813 31.041 31.823 0.052 0.000 0.646 116 V HN 0.442 nan 8.190 nan 0.000 0.447 117 A N -0.349 122.414 122.820 -0.094 0.000 1.969 117 A HA -0.215 4.105 4.320 0.000 0.000 0.218 117 A C 1.942 179.488 177.584 -0.064 0.000 1.169 117 A CA 1.824 53.818 52.037 -0.071 0.000 0.635 117 A CB -0.542 18.429 19.000 -0.048 0.000 0.810 117 A HN 0.551 nan 8.150 nan 0.000 0.445 118 D N -0.782 119.585 120.400 -0.054 0.000 2.117 118 D HA -0.144 4.497 4.640 0.000 0.000 0.198 118 D C 2.061 178.338 176.300 -0.040 0.000 0.982 118 D CA 1.678 55.666 54.000 -0.020 0.000 0.828 118 D CB -0.363 40.444 40.800 0.010 0.000 0.967 118 D HN 0.579 nan 8.370 nan 0.000 0.464 119 Q N 0.313 120.015 119.800 -0.164 0.000 2.096 119 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 119 Q C 2.020 177.895 176.000 -0.207 0.000 0.982 119 Q CA 1.475 57.100 55.803 -0.297 0.000 0.850 119 Q CB -0.219 28.022 28.738 -0.828 0.000 0.901 119 Q HN 0.280 nan 8.270 nan 0.000 0.422 120 M N -0.369 119.097 119.600 -0.222 0.000 2.175 120 M HA -0.147 4.333 4.480 0.000 0.000 0.264 120 M C 2.305 178.657 176.300 0.086 0.000 1.063 120 M CA 1.526 56.790 55.300 -0.059 0.000 1.119 120 M CB -0.384 32.147 32.600 -0.115 0.000 1.377 120 M HN 0.260 nan 8.290 nan 0.000 0.415 121 Q N 1.179 121.010 119.800 0.052 0.000 2.096 121 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 121 Q C 1.891 177.987 176.000 0.159 0.000 0.982 121 Q CA 1.998 57.852 55.803 0.085 0.000 0.850 121 Q CB -0.313 28.461 28.738 0.059 0.000 0.901 121 Q HN 0.680 nan 8.270 nan 0.000 0.422 122 Q N -0.928 119.003 119.800 0.219 0.000 2.124 122 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 122 Q C 1.068 177.327 176.000 0.431 0.000 0.977 122 Q CA 1.260 57.268 55.803 0.341 0.000 0.850 122 Q CB -0.117 28.788 28.738 0.278 0.000 0.901 122 Q HN 0.394 nan 8.270 nan 0.000 0.429 123 Y N 0.410 120.781 120.300 0.117 0.000 2.632 123 Y HA -0.008 4.542 4.550 0.000 0.000 0.301 123 Y C 1.961 177.885 175.900 0.040 0.000 1.172 123 Y CA 1.238 59.379 58.100 0.068 0.000 1.328 123 Y CB -0.180 38.284 38.460 0.007 0.000 1.016 123 Y HN 0.333 nan 8.280 nan 0.000 0.529 124 T N -4.748 109.906 114.554 0.167 0.000 3.044 124 T HA 0.085 4.435 4.350 0.000 0.000 0.260 124 T C 1.404 176.085 174.700 -0.031 0.000 1.019 124 T CA 0.233 62.358 62.100 0.041 0.000 0.921 124 T CB 0.312 69.187 68.868 0.011 0.000 1.053 124 T HN 0.350 nan 8.240 nan 0.000 0.533 125 Q N -0.737 119.069 119.800 0.009 0.000 2.477 125 Q HA 0.310 4.651 4.340 0.000 0.000 0.252 125 Q C -0.713 175.137 176.000 -0.250 0.000 0.869 125 Q CA -0.248 55.480 55.803 -0.126 0.000 0.969 125 Q CB 0.578 29.233 28.738 -0.138 0.000 1.144 125 Q HN 0.616 nan 8.270 nan 0.000 0.577 126 Y N 0.342 120.608 120.300 -0.057 0.000 2.308 126 Y HA 0.469 5.020 4.550 0.000 0.000 0.329 126 Y C 0.948 176.784 175.900 -0.107 0.000 1.111 126 Y CA -0.285 57.766 58.100 -0.081 0.000 1.179 126 Y CB 1.252 39.650 38.460 -0.104 0.000 1.201 126 Y HN 0.104 nan 8.280 nan 0.000 0.483 127 G N 0.635 109.449 108.800 0.023 0.000 2.667 127 G HA2 0.372 4.332 3.960 0.000 0.000 0.250 127 G HA3 0.372 4.332 3.960 0.000 0.000 0.250 127 G C 0.892 175.775 174.900 -0.028 0.000 1.212 127 G CA -0.005 45.087 45.100 -0.012 0.000 0.874 127 G HN 1.269 nan 8.290 nan 0.000 0.561 128 G N -2.501 106.269 108.800 -0.049 0.000 2.176 128 G HA2 0.076 4.036 3.960 0.000 0.000 0.253 128 G HA3 0.076 4.036 3.960 0.000 0.000 0.253 128 G C 0.288 175.117 174.900 -0.118 0.000 0.979 128 G CA 0.861 45.920 45.100 -0.069 0.000 0.641 128 G HN 2.245 nan 8.290 nan 0.000 0.530 129 V N -2.719 117.110 119.914 -0.142 0.000 3.087 129 V HA 0.924 5.044 4.120 0.000 0.000 0.306 129 V C -0.286 175.742 176.094 -0.111 0.000 1.187 129 V CA -0.810 61.371 62.300 -0.199 0.000 0.999 129 V CB 1.581 33.096 31.823 -0.513 0.000 1.049 129 V HN 1.040 nan 8.190 nan 0.000 0.431 130 R N 1.873 122.331 120.500 -0.070 0.000 2.598 130 R HA 0.839 5.179 4.340 0.000 0.000 0.279 130 R C -2.830 173.478 176.300 0.012 0.000 0.984 130 R CA -1.791 54.295 56.100 -0.023 0.000 0.999 130 R CB 0.873 31.164 30.300 -0.015 0.000 1.114 130 R HN 0.503 nan 8.270 nan 0.000 0.493 131 P HA -0.067 nan 4.420 nan 0.000 0.269 131 P C -1.113 176.197 177.300 0.017 0.000 1.217 131 P CA 0.043 63.193 63.100 0.083 0.000 0.783 131 P CB 0.196 31.944 31.700 0.080 0.000 0.898 132 Y N -0.256 120.062 120.300 0.031 0.000 2.359 132 Y HA 0.331 4.881 4.550 0.000 0.000 0.330 132 Y C 1.827 177.731 175.900 0.008 0.000 1.143 132 Y CA 0.354 58.449 58.100 -0.009 0.000 1.318 132 Y CB 0.076 38.488 38.460 -0.080 0.000 1.234 132 Y HN 0.381 nan 8.280 nan 0.000 0.522 133 G N 2.935 111.823 108.800 0.146 0.000 3.717 133 G HA2 0.439 4.399 3.960 0.000 0.000 0.258 133 G HA3 0.439 4.399 3.960 0.000 0.000 0.258 133 G C -1.016 173.934 174.900 0.083 0.000 1.088 133 G CA -0.129 45.030 45.100 0.098 0.000 1.737 133 G HN 0.390 nan 8.290 nan 0.000 0.648 134 V N -0.253 119.712 119.914 0.086 0.000 2.888 134 V HA 0.602 4.722 4.120 0.000 0.000 0.309 134 V C -0.288 175.821 176.094 0.024 0.000 1.114 134 V CA -0.811 61.514 62.300 0.041 0.000 0.940 134 V CB 2.181 34.018 31.823 0.024 0.000 1.021 134 V HN 0.272 nan 8.190 nan 0.000 0.426 135 S N 3.335 119.038 115.700 0.005 0.000 2.532 135 S HA 0.894 5.364 4.470 0.000 0.000 0.301 135 S C -0.948 173.633 174.600 -0.033 0.000 1.083 135 S CA -0.494 57.708 58.200 0.004 0.000 1.025 135 S CB 1.561 64.767 63.200 0.010 0.000 1.056 135 S HN 0.479 nan 8.310 nan 0.000 0.494 136 L N 2.437 123.645 121.223 -0.025 0.000 2.354 136 L HA 0.655 4.995 4.340 0.000 0.000 0.269 136 L C -0.837 175.990 176.870 -0.071 0.000 1.005 136 L CA -0.335 54.427 54.840 -0.129 0.000 0.819 136 L CB 1.395 43.312 42.059 -0.236 0.000 1.311 136 L HN 0.540 nan 8.230 nan 0.000 0.423 137 I N 1.874 122.349 120.570 -0.158 0.000 2.389 137 I HA 0.397 4.567 4.170 0.000 0.000 0.288 137 I C -1.014 175.033 176.117 -0.117 0.000 0.999 137 I CA -0.209 61.073 61.300 -0.030 0.000 1.129 137 I CB 1.168 39.150 38.000 -0.031 0.000 1.288 137 I HN 0.335 nan 8.210 nan 0.000 0.444 138 F N 4.895 124.925 119.950 0.134 0.000 2.421 138 F HA 0.738 5.265 4.527 0.000 0.000 0.337 138 F C 0.418 176.347 175.800 0.215 0.000 1.105 138 F CA -0.520 57.573 58.000 0.155 0.000 1.049 138 F CB 1.769 40.866 39.000 0.161 0.000 1.139 138 F HN 0.415 nan 8.300 nan 0.000 0.479 139 A N 2.163 125.208 122.820 0.375 0.000 2.408 139 A HA 0.886 5.206 4.320 0.000 0.000 0.295 139 A C -0.483 177.331 177.584 0.384 0.000 1.040 139 A CA -0.100 52.132 52.037 0.324 0.000 0.707 139 A CB 1.300 20.454 19.000 0.257 0.000 1.235 139 A HN 1.065 nan 8.150 nan 0.000 0.418 140 G N 0.517 109.490 108.800 0.289 0.000 2.489 140 G HA2 0.524 4.484 3.960 0.000 0.000 0.305 140 G HA3 0.524 4.484 3.960 0.000 0.000 0.305 140 G C -1.708 173.269 174.900 0.127 0.000 1.311 140 G CA -0.596 44.657 45.100 0.255 0.000 0.813 140 G HN 0.656 nan 8.290 nan 0.000 0.480 141 I N 2.156 122.794 120.570 0.112 0.000 2.378 141 I HA 0.422 4.592 4.170 0.000 0.000 0.291 141 I C -0.524 175.605 176.117 0.021 0.000 0.992 141 I CA -0.535 60.785 61.300 0.034 0.000 1.154 141 I CB 1.046 39.044 38.000 -0.005 0.000 1.315 141 I HN 0.815 nan 8.210 nan 0.000 0.448 142 D N 5.074 125.474 120.400 -0.001 0.000 2.707 142 D HA 0.183 4.823 4.640 0.000 0.000 0.223 142 D C 0.372 176.636 176.300 -0.061 0.000 1.208 142 D CA -0.251 53.729 54.000 -0.034 0.000 1.081 142 D CB 0.539 41.343 40.800 0.006 0.000 1.216 142 D HN 0.213 nan 8.370 nan 0.000 0.633 143 Q N -0.997 118.771 119.800 -0.055 0.000 2.360 143 Q HA 0.281 4.621 4.340 0.000 0.000 0.202 143 Q C 1.552 177.528 176.000 -0.040 0.000 0.915 143 Q CA 0.189 55.958 55.803 -0.057 0.000 0.943 143 Q CB 0.365 29.067 28.738 -0.059 0.000 1.064 143 Q HN 0.465 nan 8.270 nan 0.000 0.511 144 I N -0.946 119.609 120.570 -0.025 0.000 2.867 144 I HA 0.130 4.300 4.170 0.000 0.000 0.265 144 I C 1.216 177.320 176.117 -0.023 0.000 1.162 144 I CA 0.975 62.265 61.300 -0.017 0.000 1.471 144 I CB 0.418 38.419 38.000 0.002 0.000 1.123 144 I HN 0.197 nan 8.210 nan 0.000 0.440 145 G N -0.488 108.298 108.800 -0.024 0.000 2.302 145 G HA2 0.047 4.007 3.960 0.000 0.000 0.264 145 G HA3 0.047 4.007 3.960 0.000 0.000 0.264 145 G C -3.036 171.844 174.900 -0.033 0.000 1.335 145 G CA -1.003 44.074 45.100 -0.038 0.000 0.982 145 G HN -0.209 nan 8.290 nan 0.000 0.473 146 P HA 0.524 nan 4.420 nan 0.000 0.276 146 P C -0.659 176.618 177.300 -0.038 0.000 1.230 146 P CA -0.070 62.990 63.100 -0.067 0.000 0.776 146 P CB 0.756 32.366 31.700 -0.150 0.000 0.888 147 R N 2.392 122.898 120.500 0.011 0.000 2.744 147 R HA 0.754 5.094 4.340 0.000 0.000 0.279 147 R C -1.348 174.956 176.300 0.007 0.000 0.977 147 R CA -1.059 55.040 56.100 -0.001 0.000 0.906 147 R CB 1.611 32.050 30.300 0.231 0.000 1.197 147 R HN 0.373 nan 8.270 nan 0.000 0.463 148 L N 2.039 123.138 121.223 -0.208 0.000 2.516 148 L HA 0.588 4.928 4.340 0.000 0.000 0.267 148 L C -1.843 174.882 176.870 -0.242 0.000 0.957 148 L CA -0.344 54.462 54.840 -0.056 0.000 0.860 148 L CB 1.405 43.453 42.059 -0.019 0.000 1.265 148 L HN 0.543 nan 8.230 nan 0.000 0.403 149 F N 2.351 122.436 119.950 0.225 0.000 2.588 149 F HA 0.645 5.172 4.527 0.000 0.000 0.314 149 F C -0.364 175.615 175.800 0.299 0.000 1.069 149 F CA -0.597 57.553 58.000 0.249 0.000 0.931 149 F CB 2.076 41.178 39.000 0.170 0.000 1.260 149 F HN 0.593 nan 8.300 nan 0.000 0.465 150 D N -0.070 120.638 120.400 0.513 0.000 2.414 150 D HA 0.595 5.235 4.640 0.000 0.000 0.241 150 D C -1.371 175.120 176.300 0.318 0.000 1.008 150 D CA -0.739 53.475 54.000 0.358 0.000 1.001 150 D CB 1.810 42.741 40.800 0.219 0.000 1.277 150 D HN 0.639 nan 8.370 nan 0.000 0.538 151 C N 1.573 121.012 119.300 0.232 0.000 2.701 151 C HA 0.639 5.099 4.460 0.000 0.000 0.336 151 C C -1.707 173.350 174.990 0.110 0.000 1.123 151 C CA -0.385 58.739 59.018 0.177 0.000 1.326 151 C CB 0.605 28.484 27.740 0.232 0.000 1.833 151 C HN 0.811 nan 8.230 nan 0.000 0.473 152 D N 4.346 124.795 120.400 0.082 0.000 2.553 152 D HA 0.518 5.159 4.640 0.000 0.000 0.249 152 D C -2.291 174.038 176.300 0.048 0.000 1.062 152 D CA -1.493 52.543 54.000 0.060 0.000 1.085 152 D CB 0.899 41.736 40.800 0.061 0.000 1.350 152 D HN 0.185 nan 8.370 nan 0.000 0.575 153 P HA -0.084 nan 4.420 nan 0.000 0.217 153 P C 0.979 178.314 177.300 0.058 0.000 1.148 153 P CA 2.543 65.683 63.100 0.067 0.000 0.834 153 P CB 0.017 31.758 31.700 0.068 0.000 0.783 154 A N -1.232 121.610 122.820 0.038 0.000 2.206 154 A HA 0.356 4.676 4.320 0.000 0.000 0.211 154 A C 1.645 179.247 177.584 0.030 0.000 1.158 154 A CA 0.851 52.903 52.037 0.025 0.000 0.761 154 A CB -1.273 17.732 19.000 0.007 0.000 0.801 154 A HN 0.248 nan 8.150 nan 0.000 0.473 155 G N -0.853 107.965 108.800 0.030 0.000 2.176 155 G HA2 -0.222 3.739 3.960 0.000 0.000 0.252 155 G HA3 -0.222 3.739 3.960 0.000 0.000 0.252 155 G C 0.265 175.181 174.900 0.027 0.000 1.024 155 G CA 0.429 45.540 45.100 0.019 0.000 0.755 155 G HN 0.571 nan 8.290 nan 0.000 0.507 156 T N 1.332 115.910 114.554 0.040 0.000 2.832 156 T HA 0.539 4.889 4.350 0.000 0.000 0.296 156 T C 0.839 175.585 174.700 0.076 0.000 0.968 156 T CA 0.514 62.644 62.100 0.050 0.000 1.107 156 T CB 1.157 70.055 68.868 0.050 0.000 0.916 156 T HN 0.916 nan 8.240 nan 0.000 0.517 157 I N 1.032 121.647 120.570 0.075 0.000 2.646 157 I HA 0.714 4.884 4.170 0.000 0.000 0.299 157 I C -1.008 175.178 176.117 0.115 0.000 1.036 157 I CA -1.059 60.315 61.300 0.124 0.000 1.074 157 I CB 2.274 40.337 38.000 0.106 0.000 1.258 157 I HN 0.452 nan 8.210 nan 0.000 0.430 158 N N 3.114 121.902 118.700 0.147 0.000 2.229 158 N HA 0.340 5.080 4.740 0.000 0.000 0.298 158 N C -1.544 173.892 175.510 -0.122 0.000 1.114 158 N CA -0.797 52.200 53.050 -0.087 0.000 0.776 158 N CB 2.421 40.677 38.487 -0.385 0.000 1.501 158 N HN 0.686 nan 8.380 nan 0.000 0.474 159 E N 1.041 121.048 120.200 -0.320 0.000 2.301 159 E HA 0.326 4.676 4.350 0.000 0.000 0.275 159 E C -1.322 174.894 176.600 -0.639 0.000 1.030 159 E CA -0.235 55.820 56.400 -0.574 0.000 0.852 159 E CB 0.753 30.099 29.700 -0.589 0.000 1.060 159 E HN 0.454 nan 8.360 nan 0.000 0.401 160 Y N 1.388 121.529 120.300 -0.264 0.000 2.609 160 Y HA 0.235 4.785 4.550 0.000 0.000 0.342 160 Y C 0.630 176.420 175.900 -0.183 0.000 1.058 160 Y CA -0.833 57.161 58.100 -0.176 0.000 1.055 160 Y CB 1.717 40.091 38.460 -0.143 0.000 1.292 160 Y HN 0.427 nan 8.280 nan 0.000 0.476 161 K N 1.075 121.490 120.400 0.025 0.000 2.211 161 K HA 0.479 4.799 4.320 0.000 0.000 0.201 161 K C -0.302 176.109 176.600 -0.315 0.000 1.052 161 K CA 0.824 57.058 56.287 -0.089 0.000 0.973 161 K CB 0.576 33.061 32.500 -0.026 0.000 0.766 161 K HN 0.540 nan 8.250 nan 0.000 0.466 162 A N -0.088 122.528 122.820 -0.341 0.000 2.589 162 A HA 0.632 4.952 4.320 0.000 0.000 0.296 162 A C -0.918 176.469 177.584 -0.329 0.000 1.062 162 A CA -0.532 51.260 52.037 -0.409 0.000 0.686 162 A CB 1.948 20.495 19.000 -0.754 0.000 1.282 162 A HN -0.059 nan 8.150 nan 0.000 0.404 163 T N -0.753 113.602 114.554 -0.332 0.000 2.718 163 T HA 0.806 5.156 4.350 0.000 0.000 0.306 163 T C -1.508 173.023 174.700 -0.283 0.000 1.485 163 T CA 0.427 62.241 62.100 -0.476 0.000 0.997 163 T CB 1.468 69.722 68.868 -1.023 0.000 1.504 163 T HN 2.416 nan 8.240 nan 0.000 0.497 164 A N 1.528 124.194 122.820 -0.257 0.000 2.587 164 A HA 0.912 5.232 4.320 0.000 0.000 0.293 164 A C -1.237 176.271 177.584 -0.126 0.000 1.087 164 A CA -0.787 51.158 52.037 -0.154 0.000 0.692 164 A CB 1.127 20.060 19.000 -0.112 0.000 1.291 164 A HN 1.185 nan 8.150 nan 0.000 0.407 165 I N -1.753 118.763 120.570 -0.090 0.000 3.074 165 I HA 0.955 5.125 4.170 0.000 0.000 0.310 165 I C 0.308 176.396 176.117 -0.049 0.000 1.153 165 I CA -0.366 60.897 61.300 -0.062 0.000 0.993 165 I CB 2.034 40.002 38.000 -0.054 0.000 1.237 165 I HN 2.026 nan 8.210 nan 0.000 0.443 166 G N 2.696 111.477 108.800 -0.033 0.000 2.500 166 G HA2 -0.173 3.787 3.960 0.000 0.000 0.209 166 G HA3 -0.173 3.787 3.960 0.000 0.000 0.209 166 G C 0.329 175.217 174.900 -0.020 0.000 1.283 166 G CA 0.109 45.193 45.100 -0.027 0.000 0.960 166 G HN 1.344 nan 8.290 nan 0.000 0.528 167 S N -0.715 114.974 115.700 -0.019 0.000 2.356 167 S HA 0.117 4.588 4.470 0.000 0.000 0.223 167 S C 2.428 177.019 174.600 -0.016 0.000 1.032 167 S CA 2.126 60.318 58.200 -0.013 0.000 1.005 167 S CB -0.660 62.532 63.200 -0.013 0.000 0.867 167 S HN 2.212 nan 8.310 nan 0.000 0.449 168 G N 1.630 110.414 108.800 -0.025 0.000 2.990 168 G HA2 0.013 3.974 3.960 0.000 0.000 0.206 168 G HA3 0.013 3.974 3.960 0.000 0.000 0.206 168 G C 1.076 175.958 174.900 -0.029 0.000 1.169 168 G CA 0.376 45.458 45.100 -0.029 0.000 0.819 168 G HN 0.656 nan 8.290 nan 0.000 0.517 169 K N 0.506 120.890 120.400 -0.026 0.000 2.032 169 K HA -0.147 4.173 4.320 0.000 0.000 0.209 169 K C 1.690 178.279 176.600 -0.018 0.000 1.048 169 K CA 1.742 58.009 56.287 -0.032 0.000 0.927 169 K CB -0.086 32.395 32.500 -0.031 0.000 0.712 169 K HN 0.096 nan 8.250 nan 0.000 0.441 170 D N 0.397 120.795 120.400 -0.003 0.000 2.117 170 D HA -0.107 4.533 4.640 0.000 0.000 0.198 170 D C 1.871 178.186 176.300 0.025 0.000 0.982 170 D CA 1.458 55.465 54.000 0.011 0.000 0.828 170 D CB -0.315 40.495 40.800 0.016 0.000 0.967 170 D HN 0.414 nan 8.370 nan 0.000 0.464 171 A N 0.483 123.317 122.820 0.023 0.000 1.902 171 A HA -0.139 4.181 4.320 0.000 0.000 0.217 171 A C 2.507 180.130 177.584 0.064 0.000 1.181 171 A CA 1.326 53.388 52.037 0.042 0.000 0.623 171 A CB -0.719 18.291 19.000 0.018 0.000 0.818 171 A HN 0.153 nan 8.150 nan 0.000 0.443 172 V N -0.590 119.335 119.914 0.020 0.000 2.379 172 V HA -0.185 3.935 4.120 0.000 0.000 0.245 172 V C 2.552 178.689 176.094 0.072 0.000 1.044 172 V CA 1.812 64.121 62.300 0.016 0.000 1.036 172 V CB -0.634 31.161 31.823 -0.047 0.000 0.664 172 V HN 0.356 nan 8.190 nan 0.000 0.453 173 V N -0.280 119.652 119.914 0.029 0.000 2.358 173 V HA -0.229 3.891 4.120 0.000 0.000 0.246 173 V C 2.589 178.720 176.094 0.063 0.000 1.047 173 V CA 2.231 64.542 62.300 0.018 0.000 1.035 173 V CB -0.562 31.250 31.823 -0.020 0.000 0.658 173 V HN 0.534 nan 8.190 nan 0.000 0.452 174 S N -0.362 115.385 115.700 0.079 0.000 2.353 174 S HA -0.225 4.245 4.470 0.000 0.000 0.222 174 S C 1.771 176.443 174.600 0.119 0.000 1.035 174 S CA 2.069 60.320 58.200 0.086 0.000 1.025 174 S CB -0.506 62.741 63.200 0.080 0.000 0.902 174 S HN 0.563 nan 8.310 nan 0.000 0.440 175 F N 2.212 122.170 119.950 0.012 0.000 2.043 175 F HA -0.208 4.319 4.527 0.000 0.000 0.297 175 F C 1.970 177.794 175.800 0.040 0.000 1.118 175 F CA 1.607 59.620 58.000 0.022 0.000 1.202 175 F CB -0.519 38.490 39.000 0.015 0.000 0.965 175 F HN 0.105 nan 8.300 nan 0.000 0.482 176 L N -0.083 121.327 121.223 0.312 0.000 2.043 176 L HA -0.264 4.076 4.340 0.000 0.000 0.212 176 L C 2.384 179.336 176.870 0.136 0.000 1.075 176 L CA 1.833 56.805 54.840 0.219 0.000 0.752 176 L CB -0.864 41.273 42.059 0.130 0.000 0.891 176 L HN 0.249 nan 8.230 nan 0.000 0.432 177 E N -0.174 120.076 120.200 0.082 0.000 2.110 177 E HA -0.210 4.140 4.350 0.000 0.000 0.193 177 E C 2.362 178.978 176.600 0.025 0.000 0.988 177 E CA 0.963 57.400 56.400 0.062 0.000 0.804 177 E CB -0.025 29.703 29.700 0.046 0.000 0.745 177 E HN 0.449 nan 8.360 nan 0.000 0.458 178 R N 0.292 120.769 120.500 -0.037 0.000 2.115 178 R HA -0.043 4.297 4.340 0.000 0.000 0.226 178 R C 1.539 177.765 176.300 -0.125 0.000 1.100 178 R CA 0.933 56.972 56.100 -0.101 0.000 0.980 178 R CB 0.167 30.357 30.300 -0.183 0.000 0.875 178 R HN 0.190 nan 8.270 nan 0.000 0.445 179 E N -1.327 118.795 120.200 -0.129 0.000 2.571 179 E HA 0.016 4.366 4.350 0.000 0.000 0.222 179 E C -0.642 175.954 176.600 -0.006 0.000 0.904 179 E CA -0.233 56.082 56.400 -0.141 0.000 1.157 179 E CB 0.463 29.942 29.700 -0.369 0.000 1.158 179 E HN 0.115 nan 8.360 nan 0.000 0.540 180 Y N 3.829 124.118 120.300 -0.018 0.000 2.335 180 Y HA 0.136 4.686 4.550 0.000 0.000 0.331 180 Y C -0.132 175.781 175.900 0.022 0.000 1.094 180 Y CA -0.261 57.856 58.100 0.028 0.000 1.253 180 Y CB 0.451 38.942 38.460 0.051 0.000 1.203 180 Y HN -0.202 nan 8.280 nan 0.000 0.508 181 K N 4.351 124.263 120.400 -0.813 0.000 2.435 181 K HA 0.478 4.798 4.320 0.000 0.000 0.251 181 K C -1.219 174.825 176.600 -0.927 0.000 0.954 181 K CA -0.924 54.955 56.287 -0.681 0.000 0.820 181 K CB 1.940 34.277 32.500 -0.272 0.000 1.292 181 K HN 0.633 nan 8.250 nan 0.000 0.436 182 E N 1.403 121.343 120.200 -0.434 0.000 2.404 182 E HA 0.029 4.379 4.350 0.000 0.000 0.261 182 E C -0.373 176.176 176.600 -0.087 0.000 1.074 182 E CA -0.304 56.008 56.400 -0.147 0.000 0.917 182 E CB 0.195 29.910 29.700 0.025 0.000 0.965 182 E HN 0.725 nan 8.360 nan 0.000 0.433 183 N N 0.072 118.782 118.700 0.017 0.000 2.901 183 N HA -0.174 4.566 4.740 0.000 0.000 0.248 183 N C -0.508 175.046 175.510 0.073 0.000 1.044 183 N CA 0.505 53.587 53.050 0.053 0.000 0.847 183 N CB -1.545 36.956 38.487 0.024 0.000 1.127 183 N HN 0.419 nan 8.380 nan 0.000 0.562 184 L N 1.161 122.423 121.223 0.066 0.000 2.499 184 L HA 0.098 4.438 4.340 0.000 0.000 0.281 184 L C -1.456 175.489 176.870 0.125 0.000 1.234 184 L CA -0.773 54.105 54.840 0.063 0.000 0.839 184 L CB -0.127 41.951 42.059 0.031 0.000 1.104 184 L HN -0.129 nan 8.230 nan 0.000 0.500 185 P HA 0.006 nan 4.420 nan 0.000 0.272 185 P C 0.331 177.580 177.300 -0.085 0.000 1.230 185 P CA -0.316 62.817 63.100 0.055 0.000 0.788 185 P CB 0.585 32.306 31.700 0.035 0.000 0.949 186 E N 1.836 121.895 120.200 -0.234 0.000 2.049 186 E HA -0.294 4.057 4.350 0.000 0.000 0.198 186 E C 1.686 178.095 176.600 -0.318 0.000 1.007 186 E CA 1.455 57.441 56.400 -0.689 0.000 0.809 186 E CB -0.128 29.242 29.700 -0.550 0.000 0.749 186 E HN 0.277 nan 8.360 nan 0.000 0.450 187 K N 0.297 120.668 120.400 -0.049 0.000 2.103 187 K HA -0.225 4.095 4.320 0.000 0.000 0.207 187 K C 2.035 178.716 176.600 0.134 0.000 1.048 187 K CA 1.619 58.007 56.287 0.167 0.000 0.930 187 K CB -0.037 32.577 32.500 0.189 0.000 0.716 187 K HN 0.166 nan 8.250 nan 0.000 0.444 188 E N -0.535 119.687 120.200 0.038 0.000 2.152 188 E HA -0.098 4.252 4.350 0.000 0.000 0.192 188 E C 1.742 178.355 176.600 0.022 0.000 0.983 188 E CA 0.761 57.188 56.400 0.045 0.000 0.818 188 E CB 0.045 29.761 29.700 0.026 0.000 0.758 188 E HN 0.370 nan 8.360 nan 0.000 0.467 189 A N 0.298 123.088 122.820 -0.049 0.000 1.877 189 A HA -0.151 4.169 4.320 0.000 0.000 0.216 189 A C 2.374 179.914 177.584 -0.074 0.000 1.186 189 A CA 1.317 53.333 52.037 -0.035 0.000 0.620 189 A CB -0.700 18.245 19.000 -0.093 0.000 0.822 189 A HN 0.163 nan 8.150 nan 0.000 0.443 190 V N -0.225 119.573 119.914 -0.193 0.000 2.255 190 V HA -0.274 3.846 4.120 0.000 0.000 0.247 190 V C 2.734 178.708 176.094 -0.200 0.000 1.051 190 V CA 2.595 64.691 62.300 -0.341 0.000 1.018 190 V CB -1.510 29.869 31.823 -0.740 0.000 0.641 190 V HN 0.596 nan 8.190 nan 0.000 0.445 191 T N 0.431 114.990 114.554 0.007 0.000 2.665 191 T HA -0.243 4.107 4.350 0.000 0.000 0.268 191 T C 1.898 176.652 174.700 0.090 0.000 1.035 191 T CA 2.091 64.280 62.100 0.148 0.000 1.151 191 T CB -0.434 68.559 68.868 0.209 0.000 0.862 191 T HN 0.286 nan 8.240 nan 0.000 0.438 192 L N 1.257 122.537 121.223 0.094 0.000 2.012 192 L HA 0.015 4.355 4.340 0.000 0.000 0.210 192 L C 2.587 179.512 176.870 0.091 0.000 1.073 192 L CA 2.216 57.149 54.840 0.155 0.000 0.748 192 L CB -1.273 40.895 42.059 0.182 0.000 0.891 192 L HN 0.309 nan 8.230 nan 0.000 0.431 193 G N -0.028 108.779 108.800 0.012 0.000 2.459 193 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 193 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 193 G C 1.559 176.388 174.900 -0.119 0.000 1.183 193 G CA 1.056 46.122 45.100 -0.055 0.000 0.776 193 G HN 0.403 nan 8.290 nan 0.000 0.552 194 I N 0.949 121.451 120.570 -0.113 0.000 2.194 194 I HA -0.204 3.967 4.170 0.000 0.000 0.246 194 I C 2.659 178.684 176.117 -0.154 0.000 1.093 194 I CA 1.564 62.801 61.300 -0.105 0.000 1.355 194 I CB -0.891 37.088 38.000 -0.035 0.000 1.046 194 I HN 0.254 nan 8.210 nan 0.000 0.413 195 K N 0.922 121.225 120.400 -0.161 0.000 2.026 195 K HA -0.125 4.196 4.320 0.000 0.000 0.208 195 K C 2.315 178.378 176.600 -0.895 0.000 1.048 195 K CA 1.565 57.659 56.287 -0.321 0.000 0.929 195 K CB -0.264 32.203 32.500 -0.055 0.000 0.713 195 K HN 0.308 nan 8.250 nan 0.000 0.439 196 A N 1.481 123.722 122.820 -0.965 0.000 1.917 196 A HA -0.208 4.112 4.320 0.000 0.000 0.219 196 A C 2.126 179.393 177.584 -0.528 0.000 1.182 196 A CA 1.466 52.905 52.037 -0.998 0.000 0.633 196 A CB -0.615 18.222 19.000 -0.272 0.000 0.819 196 A HN 0.234 nan 8.150 nan 0.000 0.448 197 L N -0.265 120.760 121.223 -0.329 0.000 2.005 197 L HA -0.118 4.222 4.340 0.000 0.000 0.207 197 L C 2.328 179.087 176.870 -0.185 0.000 1.072 197 L CA 2.203 56.921 54.840 -0.204 0.000 0.744 197 L CB -0.501 41.469 42.059 -0.148 0.000 0.895 197 L HN 0.330 nan 8.230 nan 0.000 0.433 198 K N -0.609 119.674 120.400 -0.195 0.000 2.074 198 K HA -0.198 4.122 4.320 0.000 0.000 0.209 198 K C 2.107 178.622 176.600 -0.142 0.000 1.048 198 K CA 1.715 57.917 56.287 -0.141 0.000 0.926 198 K CB -0.496 31.934 32.500 -0.116 0.000 0.713 198 K HN 0.566 nan 8.250 nan 0.000 0.444 199 S N 0.682 116.240 115.700 -0.236 0.000 2.537 199 S HA -0.093 4.377 4.470 0.000 0.000 0.240 199 S C 1.746 176.306 174.600 -0.066 0.000 0.981 199 S CA 1.480 59.598 58.200 -0.138 0.000 0.948 199 S CB -0.213 62.882 63.200 -0.175 0.000 0.759 199 S HN 0.312 nan 8.310 nan 0.000 0.531 200 S N -0.279 115.368 115.700 -0.087 0.000 2.524 200 S HA 0.292 4.762 4.470 0.000 0.000 0.215 200 S C 1.418 175.995 174.600 -0.039 0.000 0.986 200 S CA -0.284 57.886 58.200 -0.050 0.000 0.911 200 S CB -0.287 62.877 63.200 -0.060 0.000 0.805 200 S HN 0.301 nan 8.310 nan 0.000 0.501 201 L N 1.513 122.710 121.223 -0.044 0.000 2.017 201 L HA 0.274 4.614 4.340 0.000 0.000 0.208 201 L C 0.370 177.229 176.870 -0.019 0.000 1.073 201 L CA 1.603 56.423 54.840 -0.033 0.000 0.745 201 L CB -1.259 40.779 42.059 -0.035 0.000 0.894 201 L HN 0.511 nan 8.230 nan 0.000 0.432 202 E N 0.475 120.668 120.200 -0.012 0.000 7.495 202 E HA -0.088 4.262 4.350 0.000 0.000 0.210 202 E C -0.470 176.128 176.600 -0.003 0.000 0.881 202 E CA 0.257 56.654 56.400 -0.005 0.000 1.662 202 E CB -0.434 29.263 29.700 -0.005 0.000 0.897 202 E HN 0.420 nan 8.360 nan 0.000 0.263 203 E N 2.031 122.232 120.200 0.001 0.000 1.701 203 E HA -0.275 4.075 4.350 0.000 0.000 0.353 203 E C 0.955 177.555 176.600 0.001 0.000 0.620 203 E CA 1.642 58.044 56.400 0.003 0.000 1.322 203 E CB -0.723 28.981 29.700 0.006 0.000 0.440 203 E HN 1.263 nan 8.360 nan 0.000 0.397 204 G N 2.639 111.439 108.800 0.001 0.000 2.220 204 G HA2 -0.432 3.528 3.960 0.000 0.000 0.269 204 G HA3 -0.432 3.528 3.960 0.000 0.000 0.269 204 G C 0.187 175.085 174.900 -0.002 0.000 0.977 204 G CA 0.679 45.779 45.100 0.000 0.000 0.634 204 G HN 0.808 nan 8.290 nan 0.000 0.539 205 E N 0.929 121.126 120.200 -0.005 0.000 2.344 205 E HA 0.412 4.762 4.350 0.000 0.000 0.270 205 E C 0.043 176.638 176.600 -0.010 0.000 1.021 205 E CA -0.294 56.102 56.400 -0.008 0.000 0.887 205 E CB 0.336 30.030 29.700 -0.010 0.000 0.997 205 E HN 0.448 nan 8.360 nan 0.000 0.429 206 E N 4.138 124.332 120.200 -0.009 0.000 2.191 206 E HA 0.173 4.523 4.350 0.000 0.000 0.278 206 E C -0.981 175.612 176.600 -0.012 0.000 0.972 206 E CA -0.950 55.445 56.400 -0.008 0.000 0.804 206 E CB 0.943 30.640 29.700 -0.004 0.000 1.110 206 E HN 0.387 nan 8.360 nan 0.000 0.394 207 L N 5.799 127.013 121.223 -0.014 0.000 2.500 207 L HA 0.062 4.402 4.340 0.000 0.000 0.272 207 L C -0.218 176.647 176.870 -0.008 0.000 1.149 207 L CA 0.064 54.893 54.840 -0.017 0.000 0.897 207 L CB 0.019 42.064 42.059 -0.024 0.000 1.178 207 L HN 0.382 nan 8.230 nan 0.000 0.473 208 K N 4.894 125.288 120.400 -0.010 0.000 2.126 208 K HA 0.503 4.823 4.320 0.000 0.000 0.257 208 K C -0.354 176.244 176.600 -0.003 0.000 1.007 208 K CA -0.320 55.964 56.287 -0.005 0.000 0.928 208 K CB 0.167 32.662 32.500 -0.008 0.000 1.013 208 K HN 0.569 nan 8.250 nan 0.000 0.473 209 A N 3.384 126.207 122.820 0.006 0.000 2.515 209 A HA 0.246 4.566 4.320 0.000 0.000 0.263 209 A C -1.798 175.784 177.584 -0.002 0.000 1.096 209 A CA -0.859 51.186 52.037 0.013 0.000 0.769 209 A CB -0.894 18.123 19.000 0.029 0.000 1.040 209 A HN 0.647 nan 8.150 nan 0.000 0.505 210 P HA 0.223 nan 4.420 nan 0.000 0.279 210 P C -0.342 176.932 177.300 -0.043 0.000 1.282 210 P CA -0.497 62.578 63.100 -0.041 0.000 0.788 210 P CB 0.739 32.398 31.700 -0.068 0.000 1.139 211 E N -0.027 120.136 120.200 -0.061 0.000 2.249 211 E HA 0.432 4.782 4.350 0.000 0.000 0.280 211 E C -0.425 176.101 176.600 -0.124 0.000 1.016 211 E CA -0.427 55.933 56.400 -0.066 0.000 0.830 211 E CB 0.610 30.273 29.700 -0.062 0.000 1.081 211 E HN 0.338 nan 8.360 nan 0.000 0.395 212 I N 1.567 122.042 120.570 -0.160 0.000 2.582 212 I HA 0.556 4.726 4.170 0.000 0.000 0.292 212 I C -0.653 175.293 176.117 -0.284 0.000 1.066 212 I CA -0.801 60.292 61.300 -0.345 0.000 1.053 212 I CB 2.100 39.669 38.000 -0.718 0.000 1.241 212 I HN 0.424 nan 8.210 nan 0.000 0.421 213 A N 3.821 126.523 122.820 -0.196 0.000 2.449 213 A HA 0.911 5.231 4.320 0.000 0.000 0.302 213 A C -0.695 176.994 177.584 0.175 0.000 1.048 213 A CA -0.483 51.594 52.037 0.067 0.000 0.708 213 A CB 1.946 21.010 19.000 0.107 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 S N 1.008 116.896 115.700 0.313 0.000 2.588 214 S HA 0.856 5.326 4.470 0.000 0.000 0.275 214 S C -0.916 173.673 174.600 -0.018 0.000 1.130 214 S CA -0.573 57.771 58.200 0.240 0.000 0.855 214 S CB 1.454 64.843 63.200 0.316 0.000 1.116 214 S HN 1.547 nan 8.310 nan 0.000 0.472 215 I N 1.601 122.053 120.570 -0.197 0.000 2.752 215 I HA 0.673 4.844 4.170 0.000 0.000 0.295 215 I C -1.080 174.960 176.117 -0.129 0.000 1.219 215 I CA -0.274 60.829 61.300 -0.329 0.000 1.030 215 I CB 2.310 39.785 38.000 -0.875 0.000 1.259 215 I HN 1.118 nan 8.210 nan 0.000 0.423 216 T N 3.231 117.756 114.554 -0.048 0.000 2.916 216 T HA 0.575 4.925 4.350 0.000 0.000 0.292 216 T C -0.347 174.333 174.700 -0.034 0.000 1.055 216 T CA -0.720 61.349 62.100 -0.053 0.000 1.009 216 T CB 1.635 70.538 68.868 0.058 0.000 1.118 216 T HN 0.313 nan 8.240 nan 0.000 0.497 217 V N 2.286 122.168 119.914 -0.053 0.000 2.681 217 V HA 0.360 4.480 4.120 0.000 0.000 0.306 217 V C 1.912 178.007 176.094 0.001 0.000 1.077 217 V CA 1.643 63.924 62.300 -0.033 0.000 1.224 217 V CB -0.196 31.600 31.823 -0.045 0.000 0.879 217 V HN 1.587 nan 8.190 nan 0.000 0.494 218 G N 3.510 112.316 108.800 0.011 0.000 2.217 218 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 218 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 218 G C 0.166 175.115 174.900 0.081 0.000 0.990 218 G CA 0.182 45.302 45.100 0.033 0.000 0.627 218 G HN 0.644 nan 8.290 nan 0.000 0.522 219 N N -0.114 118.647 118.700 0.103 0.000 2.619 219 N HA 0.558 5.298 4.740 0.000 0.000 0.294 219 N C -0.340 175.289 175.510 0.198 0.000 1.279 219 N CA -0.581 52.544 53.050 0.125 0.000 0.867 219 N CB 1.157 39.686 38.487 0.069 0.000 1.329 219 N HN 0.245 nan 8.380 nan 0.000 0.557 220 K N 0.041 120.492 120.400 0.086 0.000 2.095 220 K HA 0.304 4.624 4.320 0.000 0.000 0.252 220 K C -0.532 176.062 176.600 -0.010 0.000 0.977 220 K CA -0.524 55.730 56.287 -0.055 0.000 0.900 220 K CB 0.809 33.234 32.500 -0.125 0.000 1.060 220 K HN 0.373 nan 8.250 nan 0.000 0.449 221 Y N 1.700 121.978 120.300 -0.036 0.000 2.890 221 Y HA -0.158 4.392 4.550 0.000 0.000 0.341 221 Y C 0.762 176.686 175.900 0.041 0.000 1.269 221 Y CA 0.713 58.828 58.100 0.025 0.000 1.517 221 Y CB 0.471 38.933 38.460 0.004 0.000 1.314 221 Y HN 0.494 nan 8.280 nan 0.000 0.622 222 R N 2.415 123.094 120.500 0.297 0.000 2.750 222 R HA 0.712 5.052 4.340 0.000 0.000 0.281 222 R C -2.051 174.441 176.300 0.319 0.000 0.972 222 R CA -1.007 55.243 56.100 0.250 0.000 0.912 222 R CB 1.258 31.663 30.300 0.174 0.000 1.187 222 R HN 0.445 nan 8.270 nan 0.000 0.464 223 I N 3.126 123.832 120.570 0.227 0.000 2.315 223 I HA 0.208 4.378 4.170 0.000 0.000 0.291 223 I C -0.481 175.805 176.117 0.281 0.000 1.006 223 I CA -0.653 60.773 61.300 0.210 0.000 1.265 223 I CB 0.603 38.663 38.000 0.100 0.000 1.387 223 I HN 0.450 nan 8.210 nan 0.000 0.475 224 Y N 4.291 124.619 120.300 0.047 0.000 2.610 224 Y HA 0.105 4.655 4.550 0.000 0.000 0.332 224 Y C 0.742 176.663 175.900 0.036 0.000 1.201 224 Y CA -1.034 57.093 58.100 0.044 0.000 1.465 224 Y CB -0.206 38.275 38.460 0.035 0.000 1.283 224 Y HN 0.649 nan 8.280 nan 0.000 0.563 225 D N 0.349 120.841 120.400 0.153 0.000 2.383 225 D HA 0.093 4.733 4.640 0.000 0.000 0.248 225 D C 0.585 176.953 176.300 0.113 0.000 1.170 225 D CA -0.411 53.650 54.000 0.101 0.000 0.977 225 D CB 0.628 41.462 40.800 0.056 0.000 1.120 225 D HN 0.572 nan 8.370 nan 0.000 0.481 226 Q N -0.529 119.318 119.800 0.078 0.000 2.135 226 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 226 Q C 1.526 177.574 176.000 0.079 0.000 0.981 226 Q CA 1.484 57.331 55.803 0.073 0.000 0.856 226 Q CB -0.120 28.645 28.738 0.046 0.000 0.902 226 Q HN 0.523 nan 8.270 nan 0.000 0.425 227 E N 0.821 121.058 120.200 0.062 0.000 2.106 227 E HA -0.170 4.180 4.350 0.000 0.000 0.192 227 E C 1.601 178.242 176.600 0.069 0.000 0.984 227 E CA 0.871 57.302 56.400 0.050 0.000 0.806 227 E CB -0.030 29.686 29.700 0.026 0.000 0.750 227 E HN 0.348 nan 8.360 nan 0.000 0.458 228 E N 0.056 120.311 120.200 0.090 0.000 2.106 228 E HA -0.141 4.209 4.350 0.000 0.000 0.192 228 E C 1.802 178.593 176.600 0.318 0.000 0.984 228 E CA 1.009 57.486 56.400 0.129 0.000 0.806 228 E CB 0.203 29.932 29.700 0.048 0.000 0.750 228 E HN 0.078 nan 8.360 nan 0.000 0.458 229 V N 1.274 121.373 119.914 0.309 0.000 2.358 229 V HA -0.236 3.885 4.120 0.000 0.000 0.246 229 V C 2.198 178.462 176.094 0.282 0.000 1.047 229 V CA 1.750 64.249 62.300 0.332 0.000 1.035 229 V CB -0.406 31.522 31.823 0.176 0.000 0.658 229 V HN 0.214 nan 8.190 nan 0.000 0.452 230 K N 0.076 120.575 120.400 0.164 0.000 2.074 230 K HA -0.268 4.052 4.320 0.000 0.000 0.209 230 K C 2.203 178.854 176.600 0.085 0.000 1.048 230 K CA 1.624 57.973 56.287 0.103 0.000 0.926 230 K CB -0.256 32.278 32.500 0.058 0.000 0.713 230 K HN 0.229 nan 8.250 nan 0.000 0.444 231 K N 0.053 120.486 120.400 0.054 0.000 2.218 231 K HA -0.134 4.186 4.320 0.000 0.000 0.205 231 K C 1.467 177.948 176.600 -0.198 0.000 1.046 231 K CA 1.385 57.611 56.287 -0.101 0.000 0.933 231 K CB -0.176 32.203 32.500 -0.202 0.000 0.728 231 K HN 0.135 nan 8.250 nan 0.000 0.454 232 F N -0.423 119.547 119.950 0.033 0.000 2.776 232 F HA 0.185 4.712 4.527 0.000 0.000 0.300 232 F C 0.860 176.666 175.800 0.011 0.000 1.116 232 F CA -0.229 57.786 58.000 0.026 0.000 1.375 232 F CB 0.111 39.134 39.000 0.038 0.000 1.109 232 F HN -0.145 nan 8.300 nan 0.000 0.585 233 L N 0.000 121.314 121.223 0.152 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.894 54.840 0.089 0.000 0.813 233 L CB 0.000 42.101 42.059 0.069 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502