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 2jbf_1_B DATA FIRST_RESID 10 DATA SEQUENCE TLPPERPLTN LQQQIQQLVS RQPNLTAGLY FFNLDSGASL NVGGDQVFPA DATA SEQUENCE ASTIKFPILV AFFKAVDEGR VTLQERLTMR PDLIAPEAGT LQYQKPNSQY DATA SEQUENCE AALEVAELMI TISDNTATNM IIDRLGGAAE LNQQFQEWGL ENTVINNPEP DATA SEQUENCE DMKGTNTTSP RDLATLMLKI GQGEILSPRS RDRLLDIMRR TVTNTLLPAG DATA SEQUENCE LGKGATIAHK TGDIGIVVGD AGMVDMPNGQ RYVAAMMVKR PYNDPRGSEL DATA SEQUENCE IRQVSRMVYQ AFEKL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.734 174.700 0.057 0.000 1.109 10 T CA 0.000 62.123 62.100 0.038 0.000 1.349 10 T CB 0.000 68.886 68.868 0.030 0.000 0.612 11 L N 6.769 128.042 121.223 0.083 0.000 2.426 11 L HA 0.517 4.857 4.340 0.001 0.000 0.271 11 L C -1.378 175.582 176.870 0.150 0.000 1.169 11 L CA -1.305 53.622 54.840 0.146 0.000 0.836 11 L CB -0.008 42.172 42.059 0.201 0.000 1.112 11 L HN 0.554 nan 8.230 nan 0.000 0.465 12 P HA 0.287 nan 4.420 nan 0.000 0.274 12 P C -2.690 174.755 177.300 0.242 0.000 1.237 12 P CA -1.321 61.867 63.100 0.147 0.000 0.793 12 P CB -0.263 31.479 31.700 0.069 0.000 0.977 13 P HA 0.118 nan 4.420 nan 0.000 0.272 13 P C -0.247 177.215 177.300 0.269 0.000 1.223 13 P CA -0.039 63.161 63.100 0.168 0.000 0.784 13 P CB 0.597 32.357 31.700 0.099 0.000 0.923 14 E N 1.456 121.816 120.200 0.267 0.000 2.465 14 E HA -0.004 4.346 4.350 0.001 0.000 0.260 14 E C 0.123 176.840 176.600 0.195 0.000 0.980 14 E CA 0.528 57.121 56.400 0.322 0.000 0.927 14 E CB 0.171 30.015 29.700 0.240 0.000 0.934 14 E HN 0.254 nan 8.360 nan 0.000 0.459 15 R N 4.281 124.882 120.500 0.167 0.000 2.513 15 R HA 0.241 4.581 4.340 0.001 0.000 0.283 15 R C -2.528 173.819 176.300 0.077 0.000 1.535 15 R CA -2.017 54.137 56.100 0.090 0.000 1.315 15 R CB 1.048 31.377 30.300 0.048 0.000 1.163 15 R HN 0.325 nan 8.270 nan 0.000 0.573 16 P HA -0.079 nan 4.420 nan 0.000 0.262 16 P C -0.248 177.073 177.300 0.035 0.000 1.182 16 P CA 0.251 63.390 63.100 0.065 0.000 0.761 16 P CB 0.683 32.420 31.700 0.063 0.000 0.795 17 L N 3.446 124.681 121.223 0.020 0.000 2.375 17 L HA 0.070 4.411 4.340 0.001 0.000 0.276 17 L C 1.820 178.679 176.870 -0.019 0.000 1.162 17 L CA -0.032 54.804 54.840 -0.006 0.000 0.991 17 L CB -0.315 41.725 42.059 -0.030 0.000 1.315 17 L HN 0.509 nan 8.230 nan 0.000 0.431 18 T N -1.960 112.590 114.554 -0.007 0.000 2.867 18 T HA -0.121 4.229 4.350 0.001 0.000 0.268 18 T C 1.522 176.212 174.700 -0.016 0.000 1.057 18 T CA 0.807 62.904 62.100 -0.004 0.000 1.136 18 T CB -0.004 68.866 68.868 0.004 0.000 0.874 18 T HN 0.440 nan 8.240 nan 0.000 0.466 19 N N 1.437 120.122 118.700 -0.024 0.000 2.106 19 N HA 0.020 4.760 4.740 0.001 0.000 0.188 19 N C 1.825 177.308 175.510 -0.046 0.000 1.029 19 N CA 1.036 54.068 53.050 -0.030 0.000 0.848 19 N CB -0.547 37.921 38.487 -0.031 0.000 1.007 19 N HN 0.308 nan 8.380 nan 0.000 0.423 20 L N 1.774 122.957 121.223 -0.066 0.000 2.093 20 L HA -0.090 4.251 4.340 0.001 0.000 0.208 20 L C 2.344 179.159 176.870 -0.091 0.000 1.085 20 L CA 1.584 56.365 54.840 -0.099 0.000 0.755 20 L CB -0.669 41.299 42.059 -0.151 0.000 0.904 20 L HN 0.160 nan 8.230 nan 0.000 0.435 21 Q N -1.027 118.733 119.800 -0.068 0.000 2.124 21 Q HA -0.262 4.078 4.340 0.001 0.000 0.202 21 Q C 2.216 178.202 176.000 -0.023 0.000 0.977 21 Q CA 1.905 57.682 55.803 -0.042 0.000 0.850 21 Q CB -0.052 28.678 28.738 -0.013 0.000 0.901 21 Q HN 0.669 nan 8.270 nan 0.000 0.429 22 Q N -0.187 119.600 119.800 -0.020 0.000 2.050 22 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 22 Q C 2.135 178.124 176.000 -0.019 0.000 0.980 22 Q CA 1.733 57.528 55.803 -0.013 0.000 0.840 22 Q CB -0.008 28.723 28.738 -0.012 0.000 0.898 22 Q HN 0.473 nan 8.270 nan 0.000 0.424 23 Q N 0.192 119.972 119.800 -0.034 0.000 2.050 23 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 23 Q C 2.087 178.065 176.000 -0.038 0.000 0.980 23 Q CA 1.238 57.018 55.803 -0.038 0.000 0.840 23 Q CB -0.108 28.596 28.738 -0.055 0.000 0.898 23 Q HN 0.417 nan 8.270 nan 0.000 0.424 24 I N 0.299 120.840 120.570 -0.048 0.000 2.163 24 I HA -0.302 3.868 4.170 0.001 0.000 0.240 24 I C 2.594 178.705 176.117 -0.009 0.000 1.081 24 I CA 1.174 62.450 61.300 -0.041 0.000 1.353 24 I CB -0.236 37.728 38.000 -0.061 0.000 1.054 24 I HN 0.226 nan 8.210 nan 0.000 0.407 25 Q N 1.037 120.837 119.800 0.001 0.000 2.112 25 Q HA -0.311 4.029 4.340 0.001 0.000 0.206 25 Q C 2.072 178.080 176.000 0.014 0.000 0.987 25 Q CA 2.049 57.862 55.803 0.017 0.000 0.858 25 Q CB -0.263 28.487 28.738 0.020 0.000 0.905 25 Q HN 0.385 nan 8.270 nan 0.000 0.420 26 Q N -0.812 118.990 119.800 0.004 0.000 2.083 26 Q HA -0.062 4.279 4.340 0.001 0.000 0.198 26 Q C 1.854 177.856 176.000 0.003 0.000 0.969 26 Q CA 1.284 57.089 55.803 0.003 0.000 0.838 26 Q CB -0.415 28.322 28.738 -0.003 0.000 0.900 26 Q HN 0.478 nan 8.270 nan 0.000 0.436 27 L N -0.181 121.040 121.223 -0.003 0.000 2.013 27 L HA -0.164 4.176 4.340 0.001 0.000 0.212 27 L C 2.200 179.075 176.870 0.007 0.000 1.073 27 L CA 2.091 56.929 54.840 -0.004 0.000 0.753 27 L CB -0.767 41.284 42.059 -0.014 0.000 0.890 27 L HN 0.334 nan 8.230 nan 0.000 0.432 28 V N -4.562 115.361 119.914 0.015 0.000 2.453 28 V HA -0.119 4.001 4.120 0.001 0.000 0.247 28 V C 2.252 178.364 176.094 0.030 0.000 1.048 28 V CA 1.768 64.085 62.300 0.028 0.000 1.049 28 V CB -1.073 30.776 31.823 0.042 0.000 0.672 28 V HN 0.416 nan 8.190 nan 0.000 0.457 29 S N 1.413 117.128 115.700 0.025 0.000 2.447 29 S HA -0.061 4.409 4.470 0.001 0.000 0.233 29 S C 1.835 176.446 174.600 0.020 0.000 1.006 29 S CA 1.494 59.709 58.200 0.024 0.000 0.957 29 S CB -0.384 62.828 63.200 0.021 0.000 0.773 29 S HN 0.898 nan 8.310 nan 0.000 0.507 30 R N 0.834 121.343 120.500 0.015 0.000 2.334 30 R HA 0.181 4.521 4.340 0.001 0.000 0.220 30 R C -0.505 175.803 176.300 0.014 0.000 0.917 30 R CA -0.020 56.087 56.100 0.012 0.000 1.073 30 R CB -0.006 30.298 30.300 0.008 0.000 1.056 30 R HN 0.185 nan 8.270 nan 0.000 0.506 31 Q N 1.273 121.084 119.800 0.018 0.000 2.431 31 Q HA 0.252 4.593 4.340 0.001 0.000 0.249 31 Q C -2.189 173.827 176.000 0.025 0.000 1.025 31 Q CA -2.464 53.352 55.803 0.021 0.000 0.835 31 Q CB 1.734 30.485 28.738 0.022 0.000 1.207 31 Q HN 0.011 nan 8.270 nan 0.000 0.490 32 P HA -0.085 nan 4.420 nan 0.000 0.216 32 P C 0.587 177.904 177.300 0.029 0.000 1.153 32 P CA 0.998 64.112 63.100 0.025 0.000 0.844 32 P CB 0.479 32.191 31.700 0.021 0.000 0.787 33 N N -0.669 118.049 118.700 0.030 0.000 2.461 33 N HA 0.055 4.796 4.740 0.001 0.000 0.188 33 N C 0.209 175.743 175.510 0.041 0.000 1.134 33 N CA 0.468 53.538 53.050 0.034 0.000 0.878 33 N CB -0.097 38.410 38.487 0.033 0.000 0.972 33 N HN 0.253 nan 8.380 nan 0.000 0.456 34 L N 0.384 121.633 121.223 0.044 0.000 2.322 34 L HA 0.377 4.717 4.340 0.001 0.000 0.281 34 L C 0.355 177.269 176.870 0.073 0.000 1.014 34 L CA -0.709 54.165 54.840 0.055 0.000 0.815 34 L CB 1.905 43.991 42.059 0.045 0.000 1.247 34 L HN -0.116 nan 8.230 nan 0.000 0.421 35 T N 0.296 114.915 114.554 0.108 0.000 2.786 35 T HA 0.796 5.147 4.350 0.001 0.000 0.283 35 T C -0.463 174.386 174.700 0.248 0.000 0.992 35 T CA -0.559 61.632 62.100 0.153 0.000 0.954 35 T CB 1.618 70.562 68.868 0.128 0.000 0.934 35 T HN 0.690 nan 8.240 nan 0.000 0.440 36 A N 2.745 125.691 122.820 0.209 0.000 2.340 36 A HA 0.961 5.281 4.320 0.001 0.000 0.331 36 A C 0.288 178.016 177.584 0.241 0.000 1.140 36 A CA -0.759 51.369 52.037 0.153 0.000 0.801 36 A CB 1.391 20.436 19.000 0.074 0.000 1.234 36 A HN 1.385 nan 8.150 nan 0.000 0.469 37 G N 0.345 109.169 108.800 0.040 0.000 2.643 37 G HA2 0.697 4.657 3.960 0.001 0.000 0.305 37 G HA3 0.697 4.657 3.960 0.001 0.000 0.305 37 G C -1.119 173.767 174.900 -0.023 0.000 1.387 37 G CA -0.417 44.751 45.100 0.113 0.000 0.982 37 G HN 1.600 nan 8.290 nan 0.000 0.501 38 L N -0.103 121.185 121.223 0.108 0.000 2.466 38 L HA 0.879 5.219 4.340 0.001 0.000 0.258 38 L C -1.688 175.324 176.870 0.236 0.000 0.973 38 L CA -1.419 53.498 54.840 0.128 0.000 0.826 38 L CB 2.188 44.380 42.059 0.221 0.000 1.372 38 L HN 0.493 nan 8.230 nan 0.000 0.409 39 Y N 2.049 122.360 120.300 0.019 0.000 2.396 39 Y HA 0.804 5.354 4.550 0.001 0.000 0.332 39 Y C -2.045 173.848 175.900 -0.011 0.000 1.034 39 Y CA -0.959 57.191 58.100 0.083 0.000 1.057 39 Y CB 1.813 40.301 38.460 0.046 0.000 1.220 39 Y HN 0.603 nan 8.280 nan 0.000 0.440 40 F N 6.701 126.332 119.950 -0.531 0.000 2.565 40 F HA 0.609 5.136 4.527 0.000 0.000 0.313 40 F C -1.409 174.217 175.800 -0.290 0.000 1.091 40 F CA -1.055 56.815 58.000 -0.217 0.000 0.915 40 F CB 2.068 41.016 39.000 -0.086 0.000 1.208 40 F HN 0.385 nan 8.300 nan 0.000 0.453 41 F N 3.599 123.580 119.950 0.052 0.000 2.588 41 F HA 0.377 4.904 4.527 0.000 0.000 0.318 41 F C -1.219 174.658 175.800 0.128 0.000 1.155 41 F CA -0.724 57.302 58.000 0.044 0.000 0.967 41 F CB 1.140 40.204 39.000 0.107 0.000 1.236 41 F HN 0.419 nan 8.300 nan 0.000 0.455 42 N N 5.797 124.065 118.700 -0.720 0.000 2.422 42 N HA 0.175 4.915 4.740 0.001 0.000 0.264 42 N C 0.420 175.348 175.510 -0.971 0.000 1.063 42 N CA -0.093 52.499 53.050 -0.763 0.000 0.959 42 N CB 1.425 39.270 38.487 -1.070 0.000 1.087 42 N HN 0.816 nan 8.380 nan 0.000 0.483 43 L N 2.975 123.905 121.223 -0.489 0.000 2.291 43 L HA 0.002 4.342 4.340 0.001 0.000 0.214 43 L C 1.755 178.495 176.870 -0.217 0.000 1.120 43 L CA 1.112 55.792 54.840 -0.266 0.000 0.799 43 L CB -0.111 41.938 42.059 -0.017 0.000 0.925 43 L HN 0.579 nan 8.230 nan 0.000 0.446 44 D N -1.528 118.716 120.400 -0.260 0.000 2.269 44 D HA -0.035 4.605 4.640 0.001 0.000 0.220 44 D C 2.083 178.259 176.300 -0.207 0.000 0.962 44 D CA 1.548 55.434 54.000 -0.190 0.000 0.884 44 D CB 0.248 40.944 40.800 -0.173 0.000 1.023 44 D HN 0.376 nan 8.370 nan 0.000 0.484 45 S N -0.625 114.894 115.700 -0.302 0.000 2.503 45 S HA 0.244 4.715 4.470 0.001 0.000 0.217 45 S C 1.835 176.296 174.600 -0.232 0.000 0.999 45 S CA 0.903 58.953 58.200 -0.251 0.000 0.914 45 S CB 0.779 63.802 63.200 -0.295 0.000 0.782 45 S HN 0.305 nan 8.310 nan 0.000 0.520 46 G N 1.411 109.990 108.800 -0.369 0.000 2.184 46 G HA2 -0.208 3.753 3.960 0.001 0.000 0.264 46 G HA3 -0.208 3.753 3.960 0.001 0.000 0.264 46 G C 0.388 175.161 174.900 -0.213 0.000 0.975 46 G CA 0.127 45.050 45.100 -0.293 0.000 0.642 46 G HN 1.431 nan 8.290 nan 0.000 0.536 47 A N 0.092 122.749 122.820 -0.271 0.000 2.565 47 A HA 0.569 4.890 4.320 0.001 0.000 0.237 47 A C 0.879 178.466 177.584 0.005 0.000 1.053 47 A CA 1.512 53.488 52.037 -0.101 0.000 0.755 47 A CB 0.150 19.099 19.000 -0.085 0.000 0.980 47 A HN 2.156 nan 8.150 nan 0.000 0.506 48 S N 1.585 117.350 115.700 0.109 0.000 2.546 48 S HA 0.775 5.245 4.470 0.001 0.000 0.274 48 S C -1.001 173.634 174.600 0.058 0.000 1.121 48 S CA -0.777 57.501 58.200 0.129 0.000 0.887 48 S CB 1.172 64.515 63.200 0.238 0.000 1.094 48 S HN 0.663 nan 8.310 nan 0.000 0.474 49 L N 2.337 123.563 121.223 0.006 0.000 2.385 49 L HA 0.664 5.004 4.340 0.001 0.000 0.273 49 L C -0.752 176.158 176.870 0.066 0.000 0.990 49 L CA -0.595 54.255 54.840 0.016 0.000 0.821 49 L CB 2.039 44.064 42.059 -0.057 0.000 1.279 49 L HN 0.793 nan 8.230 nan 0.000 0.412 50 N N 2.535 121.315 118.700 0.133 0.000 2.594 50 N HA 0.372 5.113 4.740 0.001 0.000 0.280 50 N C -1.872 173.740 175.510 0.171 0.000 1.156 50 N CA -0.184 53.005 53.050 0.231 0.000 0.831 50 N CB 2.034 40.718 38.487 0.329 0.000 1.379 50 N HN 0.249 nan 8.380 nan 0.000 0.536 51 V N 2.222 122.238 119.914 0.170 0.000 2.340 51 V HA 0.523 4.643 4.120 0.001 0.000 0.277 51 V C 1.149 177.339 176.094 0.160 0.000 1.017 51 V CA -0.118 62.263 62.300 0.135 0.000 0.820 51 V CB 0.900 32.785 31.823 0.104 0.000 1.028 51 V HN 0.842 nan 8.190 nan 0.000 0.436 52 G N 3.697 112.593 108.800 0.160 0.000 2.179 52 G HA2 -0.244 3.716 3.960 0.001 0.000 0.257 52 G HA3 -0.244 3.716 3.960 0.001 0.000 0.257 52 G C 1.042 176.085 174.900 0.238 0.000 1.010 52 G CA 0.597 45.813 45.100 0.194 0.000 0.736 52 G HN 1.149 nan 8.290 nan 0.000 0.513 53 G N -0.342 108.587 108.800 0.215 0.000 2.443 53 G HA2 0.016 3.976 3.960 0.001 0.000 0.219 53 G HA3 0.016 3.976 3.960 0.001 0.000 0.219 53 G C 1.041 176.031 174.900 0.151 0.000 1.131 53 G CA 1.300 46.532 45.100 0.220 0.000 0.775 53 G HN 0.525 nan 8.290 nan 0.000 0.547 54 D N -0.017 120.455 120.400 0.121 0.000 2.349 54 D HA 0.063 4.704 4.640 0.001 0.000 0.214 54 D C 0.630 176.979 176.300 0.083 0.000 1.063 54 D CA 0.162 54.203 54.000 0.068 0.000 0.847 54 D CB 0.376 41.195 40.800 0.030 0.000 0.933 54 D HN 0.207 nan 8.370 nan 0.000 0.513 55 Q N 0.776 120.658 119.800 0.137 0.000 2.354 55 Q HA 0.217 4.557 4.340 0.001 0.000 0.244 55 Q C 0.179 176.222 176.000 0.072 0.000 0.969 55 Q CA -0.290 55.543 55.803 0.050 0.000 0.885 55 Q CB 2.011 30.741 28.738 -0.014 0.000 1.241 55 Q HN -0.076 nan 8.270 nan 0.000 0.461 56 V N 2.904 122.768 119.914 -0.083 0.000 2.546 56 V HA 0.371 4.491 4.120 0.001 0.000 0.284 56 V C -0.283 175.663 176.094 -0.246 0.000 1.050 56 V CA -0.041 62.236 62.300 -0.038 0.000 0.981 56 V CB 0.228 32.025 31.823 -0.044 0.000 0.990 56 V HN 0.506 nan 8.190 nan 0.000 0.474 57 F N 3.419 123.377 119.950 0.013 0.000 2.603 57 F HA 0.554 5.081 4.527 0.000 0.000 0.317 57 F C -2.356 173.451 175.800 0.012 0.000 1.066 57 F CA -2.669 55.339 58.000 0.013 0.000 0.941 57 F CB 1.941 40.950 39.000 0.014 0.000 1.291 57 F HN 0.287 nan 8.300 nan 0.000 0.472 58 P HA 0.043 nan 4.420 nan 0.000 0.261 58 P C -0.216 177.163 177.300 0.133 0.000 1.183 58 P CA 0.448 63.623 63.100 0.126 0.000 0.761 58 P CB 0.736 32.496 31.700 0.100 0.000 0.785 59 A N 4.369 127.243 122.820 0.090 0.000 2.067 59 A HA 0.313 4.634 4.320 0.001 0.000 0.217 59 A C 1.215 178.824 177.584 0.042 0.000 1.156 59 A CA 1.282 53.358 52.037 0.065 0.000 0.683 59 A CB -1.087 17.941 19.000 0.048 0.000 0.808 59 A HN 0.700 nan 8.150 nan 0.000 0.455 60 A N -1.218 121.626 122.820 0.040 0.000 5.920 60 A HA -0.254 4.067 4.320 0.001 0.000 0.295 60 A C 1.470 179.068 177.584 0.024 0.000 1.933 60 A CA 1.272 53.324 52.037 0.024 0.000 0.728 60 A CB -1.831 17.174 19.000 0.009 0.000 1.235 60 A HN 0.974 nan 8.150 nan 0.000 0.386 61 S N 0.234 115.944 115.700 0.016 0.000 2.595 61 S HA -0.009 4.461 4.470 0.001 0.000 0.235 61 S C 1.900 176.517 174.600 0.028 0.000 0.974 61 S CA 1.813 60.024 58.200 0.018 0.000 0.942 61 S CB -0.837 62.367 63.200 0.007 0.000 0.766 61 S HN 1.598 nan 8.310 nan 0.000 0.536 62 T N 0.109 114.681 114.554 0.030 0.000 2.881 62 T HA 0.034 4.385 4.350 0.001 0.000 0.270 62 T C 1.550 176.292 174.700 0.070 0.000 1.068 62 T CA 0.610 62.740 62.100 0.051 0.000 1.131 62 T CB -0.494 68.398 68.868 0.040 0.000 0.871 62 T HN 0.434 nan 8.240 nan 0.000 0.479 63 I N 0.525 121.116 120.570 0.034 0.000 2.756 63 I HA -0.025 4.146 4.170 0.001 0.000 0.262 63 I C 2.213 178.344 176.117 0.023 0.000 1.225 63 I CA 0.848 62.144 61.300 -0.007 0.000 1.472 63 I CB -0.110 37.895 38.000 0.008 0.000 1.094 63 I HN 0.191 nan 8.210 nan 0.000 0.454 64 K N 0.003 120.441 120.400 0.064 0.000 2.211 64 K HA -0.226 4.095 4.320 0.001 0.000 0.204 64 K C 1.876 178.561 176.600 0.140 0.000 1.047 64 K CA 1.433 57.770 56.287 0.083 0.000 0.935 64 K CB -0.294 32.238 32.500 0.054 0.000 0.728 64 K HN 0.323 nan 8.250 nan 0.000 0.452 65 F N 2.512 122.460 119.950 -0.003 0.000 2.060 65 F HA -0.045 4.483 4.527 0.001 0.000 0.295 65 F C -1.275 174.546 175.800 0.034 0.000 1.120 65 F CA 0.350 58.353 58.000 0.004 0.000 1.205 65 F CB -1.407 37.576 39.000 -0.029 0.000 0.986 65 F HN -0.097 nan 8.300 nan 0.000 0.470 66 P HA -0.195 nan 4.420 nan 0.000 0.217 66 P C 2.070 179.443 177.300 0.122 0.000 1.148 66 P CA 2.175 65.004 63.100 -0.453 0.000 0.828 66 P CB -0.221 30.976 31.700 -0.838 0.000 0.783 67 I N -1.919 118.757 120.570 0.176 0.000 2.315 67 I HA -0.200 3.971 4.170 0.001 0.000 0.248 67 I C 2.209 178.486 176.117 0.266 0.000 1.117 67 I CA 0.864 62.345 61.300 0.301 0.000 1.404 67 I CB -0.566 37.558 38.000 0.208 0.000 1.071 67 I HN -0.072 nan 8.210 nan 0.000 0.419 68 L N 0.520 121.874 121.223 0.218 0.000 2.046 68 L HA -0.158 4.182 4.340 0.001 0.000 0.208 68 L C 2.459 179.582 176.870 0.422 0.000 1.077 68 L CA 1.694 56.706 54.840 0.286 0.000 0.747 68 L CB -0.372 41.877 42.059 0.317 0.000 0.896 68 L HN -0.021 nan 8.230 nan 0.000 0.432 69 V N 0.065 120.156 119.914 0.295 0.000 2.282 69 V HA -0.358 3.763 4.120 0.001 0.000 0.249 69 V C 2.778 179.137 176.094 0.442 0.000 1.057 69 V CA 1.831 64.279 62.300 0.247 0.000 1.032 69 V CB -1.612 30.091 31.823 -0.200 0.000 0.645 69 V HN 0.608 nan 8.190 nan 0.000 0.447 70 A N -0.532 122.640 122.820 0.586 0.000 1.933 70 A HA -0.223 4.098 4.320 0.001 0.000 0.218 70 A C 2.106 179.861 177.584 0.285 0.000 1.175 70 A CA 1.937 54.275 52.037 0.502 0.000 0.628 70 A CB -0.704 18.515 19.000 0.366 0.000 0.814 70 A HN 0.546 nan 8.150 nan 0.000 0.444 71 F N -0.300 119.714 119.950 0.107 0.000 2.095 71 F HA -0.169 4.359 4.527 0.001 0.000 0.298 71 F C 1.805 177.546 175.800 -0.098 0.000 1.104 71 F CA 1.808 59.769 58.000 -0.065 0.000 1.232 71 F CB -0.389 38.485 39.000 -0.209 0.000 0.987 71 F HN 0.201 nan 8.300 nan 0.000 0.475 72 F N 0.828 120.849 119.950 0.118 0.000 2.325 72 F HA -0.045 4.482 4.527 0.000 0.000 0.299 72 F C 2.450 178.230 175.800 -0.033 0.000 1.090 72 F CA 1.443 59.433 58.000 -0.018 0.000 1.392 72 F CB -0.789 38.282 39.000 0.118 0.000 1.053 72 F HN -0.052 nan 8.300 nan 0.000 0.521 73 K N 0.666 121.194 120.400 0.213 0.000 2.057 73 K HA -0.164 4.157 4.320 0.001 0.000 0.207 73 K C 2.292 178.923 176.600 0.051 0.000 1.049 73 K CA 1.259 57.647 56.287 0.169 0.000 0.931 73 K CB -0.293 32.380 32.500 0.288 0.000 0.714 73 K HN 0.180 nan 8.250 nan 0.000 0.440 74 A N 0.707 123.508 122.820 -0.030 0.000 1.940 74 A HA -0.114 4.206 4.320 0.001 0.000 0.219 74 A C 2.221 179.711 177.584 -0.156 0.000 1.176 74 A CA 1.693 53.667 52.037 -0.105 0.000 0.631 74 A CB -0.606 18.306 19.000 -0.148 0.000 0.814 74 A HN 0.188 nan 8.150 nan 0.000 0.446 75 V N 0.635 120.400 119.914 -0.249 0.000 2.270 75 V HA -0.242 3.878 4.120 0.001 0.000 0.245 75 V C 2.178 178.244 176.094 -0.047 0.000 1.043 75 V CA 2.225 64.409 62.300 -0.193 0.000 1.014 75 V CB -0.885 30.797 31.823 -0.236 0.000 0.645 75 V HN 0.493 nan 8.190 nan 0.000 0.447 76 D N 0.209 120.616 120.400 0.012 0.000 2.158 76 D HA -0.194 4.446 4.640 0.001 0.000 0.197 76 D C 2.012 178.320 176.300 0.013 0.000 0.995 76 D CA 1.437 55.455 54.000 0.031 0.000 0.846 76 D CB -0.209 40.626 40.800 0.057 0.000 0.941 76 D HN 0.580 nan 8.370 nan 0.000 0.456 77 E N -0.655 119.546 120.200 0.002 0.000 2.489 77 E HA 0.217 4.567 4.350 0.001 0.000 0.193 77 E C 1.127 177.718 176.600 -0.015 0.000 1.057 77 E CA 0.260 56.659 56.400 -0.002 0.000 0.866 77 E CB 0.338 30.038 29.700 0.000 0.000 0.916 77 E HN 0.276 nan 8.360 nan 0.000 0.500 78 G N 2.018 110.802 108.800 -0.025 0.000 2.155 78 G HA2 -0.369 3.591 3.960 0.001 0.000 0.257 78 G HA3 -0.369 3.591 3.960 0.001 0.000 0.257 78 G C 0.922 175.799 174.900 -0.037 0.000 0.983 78 G CA 0.552 45.635 45.100 -0.028 0.000 0.676 78 G HN 0.282 nan 8.290 nan 0.000 0.528 79 R N -1.134 119.335 120.500 -0.051 0.000 2.210 79 R HA 0.348 4.689 4.340 0.001 0.000 0.203 79 R C 0.566 176.827 176.300 -0.064 0.000 1.010 79 R CA 1.055 57.124 56.100 -0.051 0.000 1.008 79 R CB 0.501 30.771 30.300 -0.051 0.000 0.923 79 R HN 0.361 nan 8.270 nan 0.000 0.469 80 V N 0.470 120.322 119.914 -0.103 0.000 2.925 80 V HA 0.244 4.365 4.120 0.001 0.000 0.311 80 V C -0.108 175.911 176.094 -0.125 0.000 1.104 80 V CA -0.938 61.288 62.300 -0.123 0.000 0.954 80 V CB 2.204 33.883 31.823 -0.241 0.000 1.022 80 V HN 0.215 nan 8.190 nan 0.000 0.427 81 T N 0.642 115.156 114.554 -0.067 0.000 2.940 81 T HA 0.625 4.975 4.350 0.001 0.000 0.288 81 T C 0.868 175.571 174.700 0.006 0.000 1.033 81 T CA -0.690 61.389 62.100 -0.035 0.000 1.033 81 T CB 1.446 70.313 68.868 -0.001 0.000 1.079 81 T HN 0.349 nan 8.240 nan 0.000 0.496 82 L N 0.488 121.736 121.223 0.042 0.000 2.201 82 L HA -0.080 4.260 4.340 0.001 0.000 0.212 82 L C 2.341 179.283 176.870 0.119 0.000 1.105 82 L CA 1.174 56.090 54.840 0.126 0.000 0.775 82 L CB -0.434 41.712 42.059 0.144 0.000 0.913 82 L HN 0.688 nan 8.230 nan 0.000 0.440 83 Q N -0.495 119.351 119.800 0.077 0.000 2.384 83 Q HA 0.027 4.367 4.340 0.001 0.000 0.207 83 Q C 0.346 176.377 176.000 0.053 0.000 0.904 83 Q CA -0.069 55.772 55.803 0.063 0.000 0.933 83 Q CB 0.060 28.826 28.738 0.047 0.000 1.077 83 Q HN 0.499 nan 8.270 nan 0.000 0.522 84 E N 1.312 121.544 120.200 0.053 0.000 2.415 84 E HA 0.074 4.424 4.350 0.001 0.000 0.262 84 E C -0.416 176.215 176.600 0.051 0.000 1.038 84 E CA -0.255 56.171 56.400 0.042 0.000 0.921 84 E CB 0.649 30.371 29.700 0.036 0.000 0.950 84 E HN -0.089 nan 8.360 nan 0.000 0.438 85 R N 2.903 123.423 120.500 0.032 0.000 2.221 85 R HA 0.335 4.676 4.340 0.001 0.000 0.327 85 R C -0.395 175.927 176.300 0.037 0.000 1.033 85 R CA -0.532 55.584 56.100 0.025 0.000 0.887 85 R CB 0.555 30.852 30.300 -0.006 0.000 1.057 85 R HN 0.550 nan 8.270 nan 0.000 0.455 86 L N 2.067 123.328 121.223 0.064 0.000 2.322 86 L HA 0.403 4.743 4.340 0.001 0.000 0.279 86 L C 0.436 177.356 176.870 0.084 0.000 1.036 86 L CA -0.610 54.275 54.840 0.074 0.000 0.807 86 L CB 1.723 43.835 42.059 0.090 0.000 1.226 86 L HN 0.419 nan 8.230 nan 0.000 0.433 87 T N 3.174 117.765 114.554 0.062 0.000 2.767 87 T HA 0.272 4.622 4.350 0.001 0.000 0.288 87 T C 0.131 174.881 174.700 0.084 0.000 0.963 87 T CA -0.334 61.801 62.100 0.058 0.000 1.019 87 T CB 1.140 70.024 68.868 0.026 0.000 0.923 87 T HN 0.511 nan 8.240 nan 0.000 0.468 88 M N 5.178 124.854 119.600 0.126 0.000 3.011 88 M HA 0.194 4.674 4.480 0.001 0.000 0.292 88 M C 0.118 176.452 176.300 0.056 0.000 1.440 88 M CA -0.398 54.965 55.300 0.105 0.000 1.552 88 M CB -0.319 32.382 32.600 0.168 0.000 1.187 88 M HN 0.429 nan 8.290 nan 0.000 0.520 89 R N 3.455 123.975 120.500 0.033 0.000 2.643 89 R HA 0.138 4.478 4.340 0.001 0.000 0.270 89 R C -1.820 174.486 176.300 0.010 0.000 1.061 89 R CA -1.402 54.710 56.100 0.019 0.000 1.107 89 R CB -0.229 30.079 30.300 0.012 0.000 0.999 89 R HN 0.388 nan 8.270 nan 0.000 0.460 90 P HA -0.258 nan 4.420 nan 0.000 0.216 90 P C 0.631 177.928 177.300 -0.005 0.000 1.154 90 P CA 1.579 64.679 63.100 0.000 0.000 0.865 90 P CB -0.003 31.698 31.700 0.002 0.000 0.789 91 D N -0.704 119.695 120.400 -0.003 0.000 2.310 91 D HA -0.114 4.526 4.640 0.001 0.000 0.212 91 D C 1.525 177.820 176.300 -0.009 0.000 0.965 91 D CA 0.861 54.858 54.000 -0.005 0.000 0.879 91 D CB -0.526 40.272 40.800 -0.003 0.000 0.921 91 D HN 0.263 nan 8.370 nan 0.000 0.510 92 L N 0.265 121.482 121.223 -0.010 0.000 2.554 92 L HA 0.249 4.589 4.340 0.001 0.000 0.225 92 L C 1.120 177.972 176.870 -0.030 0.000 1.104 92 L CA -0.197 54.634 54.840 -0.015 0.000 0.866 92 L CB 0.162 42.215 42.059 -0.010 0.000 1.047 92 L HN -0.129 nan 8.230 nan 0.000 0.468 93 I N 1.098 121.648 120.570 -0.034 0.000 2.618 93 I HA 0.197 4.367 4.170 0.001 0.000 0.284 93 I C 0.421 176.503 176.117 -0.058 0.000 1.146 93 I CA 0.132 61.398 61.300 -0.057 0.000 1.425 93 I CB 0.691 38.657 38.000 -0.057 0.000 1.383 93 I HN 0.023 nan 8.210 nan 0.000 0.562 94 A N 8.736 131.509 122.820 -0.079 0.000 2.475 94 A HA 0.869 5.189 4.320 0.001 0.000 0.301 94 A C -2.627 174.904 177.584 -0.089 0.000 1.059 94 A CA -1.335 50.663 52.037 -0.064 0.000 0.710 94 A CB 1.698 20.670 19.000 -0.048 0.000 1.288 94 A HN 0.443 nan 8.150 nan 0.000 0.408 95 P HA 0.461 nan 4.420 nan 0.000 0.328 95 P C -0.213 177.070 177.300 -0.029 0.000 1.305 95 P CA 0.200 63.268 63.100 -0.053 0.000 0.745 95 P CB 0.395 32.087 31.700 -0.014 0.000 1.462 96 E N -2.542 117.663 120.200 0.009 0.000 3.148 96 E HA -0.240 4.111 4.350 0.001 0.000 0.288 96 E C 0.362 176.978 176.600 0.028 0.000 1.422 96 E CA 1.335 57.754 56.400 0.032 0.000 1.799 96 E CB -2.236 27.482 29.700 0.029 0.000 1.952 96 E HN 0.720 nan 8.360 nan 0.000 0.525 97 A N 1.219 124.051 122.820 0.020 0.000 2.498 97 A HA 0.457 4.777 4.320 0.001 0.000 0.239 97 A C 0.812 178.392 177.584 -0.007 0.000 1.068 97 A CA 1.563 53.611 52.037 0.018 0.000 0.766 97 A CB 0.007 19.012 19.000 0.008 0.000 1.003 97 A HN 1.548 nan 8.150 nan 0.000 0.497 98 G N 0.302 109.108 108.800 0.010 0.000 2.402 98 G HA2 0.342 4.302 3.960 0.001 0.000 0.666 98 G HA3 0.342 4.302 3.960 0.001 0.000 0.666 98 G C 0.140 175.044 174.900 0.007 0.000 1.402 98 G CA 0.487 45.571 45.100 -0.026 0.000 0.920 98 G HN 1.801 nan 8.290 nan 0.000 0.651 99 T N -0.870 113.681 114.554 -0.005 0.000 3.023 99 T HA 0.231 4.582 4.350 0.001 0.000 0.249 99 T C 2.469 177.152 174.700 -0.027 0.000 1.050 99 T CA 1.000 63.148 62.100 0.081 0.000 1.088 99 T CB -0.057 68.842 68.868 0.051 0.000 0.946 99 T HN 0.482 nan 8.240 nan 0.000 0.480 100 L N 1.816 122.944 121.223 -0.158 0.000 2.127 100 L HA -0.145 4.195 4.340 0.001 0.000 0.211 100 L C 3.130 179.888 176.870 -0.186 0.000 1.089 100 L CA 1.833 56.536 54.840 -0.228 0.000 0.757 100 L CB -0.782 41.081 42.059 -0.325 0.000 0.899 100 L HN 0.510 nan 8.230 nan 0.000 0.434 101 Q N -0.542 119.072 119.800 -0.310 0.000 2.364 101 Q HA -0.216 4.124 4.340 0.001 0.000 0.209 101 Q C 1.053 176.805 176.000 -0.413 0.000 0.977 101 Q CA 1.591 57.153 55.803 -0.402 0.000 0.885 101 Q CB -0.329 28.061 28.738 -0.580 0.000 0.941 101 Q HN 0.510 nan 8.270 nan 0.000 0.464 102 Y N 0.631 120.929 120.300 -0.004 0.000 2.485 102 Y HA 0.278 4.828 4.550 0.001 0.000 0.260 102 Y C 0.735 176.650 175.900 0.025 0.000 1.173 102 Y CA -0.439 57.666 58.100 0.008 0.000 1.252 102 Y CB 0.358 38.821 38.460 0.004 0.000 1.123 102 Y HN 0.056 nan 8.280 nan 0.000 0.524 103 Q N 0.589 120.463 119.800 0.122 0.000 2.185 103 Q HA 0.214 4.554 4.340 0.001 0.000 0.225 103 Q C 0.088 176.150 176.000 0.104 0.000 0.983 103 Q CA -0.629 55.255 55.803 0.134 0.000 0.950 103 Q CB 0.801 29.659 28.738 0.200 0.000 1.176 103 Q HN -0.017 nan 8.270 nan 0.000 0.510 104 K N 1.592 122.051 120.400 0.099 0.000 2.401 104 K HA 0.268 4.589 4.320 0.001 0.000 0.278 104 K C -2.237 174.401 176.600 0.064 0.000 1.018 104 K CA -1.765 54.562 56.287 0.067 0.000 0.981 104 K CB -0.667 31.861 32.500 0.048 0.000 0.933 104 K HN 0.306 nan 8.250 nan 0.000 0.477 105 P HA 0.028 nan 4.420 nan 0.000 0.267 105 P C -0.421 176.901 177.300 0.036 0.000 1.200 105 P CA 0.309 63.431 63.100 0.037 0.000 0.772 105 P CB 0.210 31.923 31.700 0.022 0.000 0.855 106 N N -1.990 116.734 118.700 0.040 0.000 2.828 106 N HA -0.167 4.574 4.740 0.001 0.000 0.248 106 N C -0.344 175.171 175.510 0.009 0.000 1.044 106 N CA 0.654 53.720 53.050 0.026 0.000 0.851 106 N CB -1.493 37.000 38.487 0.011 0.000 1.136 106 N HN 0.573 nan 8.380 nan 0.000 0.572 107 S N 0.051 115.767 115.700 0.027 0.000 2.573 107 S HA 0.223 4.693 4.470 0.001 0.000 0.277 107 S C 0.074 174.577 174.600 -0.161 0.000 1.346 107 S CA -0.227 57.931 58.200 -0.068 0.000 1.034 107 S CB 1.449 64.642 63.200 -0.011 0.000 0.879 107 S HN 0.188 nan 8.310 nan 0.000 0.528 108 Q N 0.656 120.183 119.800 -0.455 0.000 2.345 108 Q HA 0.578 4.919 4.340 0.001 0.000 0.268 108 Q C -1.719 173.784 176.000 -0.829 0.000 1.054 108 Q CA -0.599 54.960 55.803 -0.406 0.000 0.835 108 Q CB 1.837 30.456 28.738 -0.197 0.000 1.339 108 Q HN 0.786 nan 8.270 nan 0.000 0.447 109 Y N -0.611 119.690 120.300 0.002 0.000 2.534 109 Y HA 0.502 5.053 4.550 0.001 0.000 0.345 109 Y C -0.240 175.665 175.900 0.007 0.000 1.031 109 Y CA -1.132 56.969 58.100 0.001 0.000 1.022 109 Y CB 1.731 40.185 38.460 -0.009 0.000 1.292 109 Y HN 0.745 nan 8.280 nan 0.000 0.459 110 A N 1.289 124.190 122.820 0.134 0.000 2.540 110 A HA 0.428 4.749 4.320 0.001 0.000 0.239 110 A C 1.378 179.028 177.584 0.109 0.000 1.061 110 A CA 0.414 52.512 52.037 0.102 0.000 0.758 110 A CB -0.091 18.962 19.000 0.088 0.000 0.991 110 A HN 1.157 nan 8.150 nan 0.000 0.502 111 A N 2.238 125.129 122.820 0.118 0.000 1.927 111 A HA -0.160 4.161 4.320 0.001 0.000 0.220 111 A C 1.984 179.601 177.584 0.056 0.000 1.185 111 A CA 2.052 54.177 52.037 0.145 0.000 0.639 111 A CB -0.647 18.518 19.000 0.275 0.000 0.820 111 A HN 1.362 nan 8.150 nan 0.000 0.451 112 L N 0.034 121.336 121.223 0.132 0.000 2.012 112 L HA -0.174 4.167 4.340 0.001 0.000 0.210 112 L C 2.163 179.011 176.870 -0.036 0.000 1.073 112 L CA 2.558 57.438 54.840 0.067 0.000 0.748 112 L CB -0.874 41.281 42.059 0.161 0.000 0.891 112 L HN 0.553 nan 8.230 nan 0.000 0.431 113 E N -1.093 119.115 120.200 0.014 0.000 2.058 113 E HA -0.218 4.133 4.350 0.001 0.000 0.194 113 E C 2.133 178.691 176.600 -0.069 0.000 0.997 113 E CA 1.749 58.152 56.400 0.005 0.000 0.801 113 E CB -0.236 29.508 29.700 0.073 0.000 0.746 113 E HN 0.419 nan 8.360 nan 0.000 0.450 114 V N 1.309 121.168 119.914 -0.091 0.000 2.261 114 V HA -0.300 3.821 4.120 0.001 0.000 0.246 114 V C 2.344 178.288 176.094 -0.249 0.000 1.047 114 V CA 1.909 64.114 62.300 -0.159 0.000 1.015 114 V CB -0.876 30.880 31.823 -0.111 0.000 0.642 114 V HN 0.354 nan 8.190 nan 0.000 0.446 115 A N -0.508 122.048 122.820 -0.440 0.000 1.940 115 A HA -0.271 4.050 4.320 0.001 0.000 0.219 115 A C 2.192 179.612 177.584 -0.273 0.000 1.176 115 A CA 2.065 53.748 52.037 -0.590 0.000 0.631 115 A CB -0.497 17.704 19.000 -1.332 0.000 0.814 115 A HN 0.653 nan 8.150 nan 0.000 0.446 116 E N -0.311 119.785 120.200 -0.174 0.000 2.047 116 E HA -0.138 4.212 4.350 0.001 0.000 0.191 116 E C 1.985 178.545 176.600 -0.067 0.000 0.987 116 E CA 1.186 57.550 56.400 -0.061 0.000 0.799 116 E CB -0.299 29.392 29.700 -0.015 0.000 0.752 116 E HN 0.651 nan 8.360 nan 0.000 0.449 117 L N 0.707 121.876 121.223 -0.091 0.000 2.141 117 L HA -0.151 4.189 4.340 0.001 0.000 0.209 117 L C 2.727 179.548 176.870 -0.082 0.000 1.094 117 L CA 0.705 55.495 54.840 -0.085 0.000 0.763 117 L CB -0.358 41.632 42.059 -0.114 0.000 0.908 117 L HN 0.243 nan 8.230 nan 0.000 0.437 118 M N -0.256 119.285 119.600 -0.099 0.000 2.106 118 M HA -0.275 4.205 4.480 0.001 0.000 0.259 118 M C 2.023 178.295 176.300 -0.046 0.000 1.068 118 M CA 1.971 57.225 55.300 -0.077 0.000 1.100 118 M CB 0.080 32.623 32.600 -0.095 0.000 1.351 118 M HN 0.130 nan 8.290 nan 0.000 0.404 119 I N -0.246 120.299 120.570 -0.042 0.000 2.512 119 I HA -0.117 4.053 4.170 0.001 0.000 0.247 119 I C 2.641 178.726 176.117 -0.053 0.000 1.094 119 I CA 1.748 63.029 61.300 -0.031 0.000 1.427 119 I CB -1.644 36.354 38.000 -0.004 0.000 1.149 119 I HN 0.451 nan 8.210 nan 0.000 0.438 120 T N 0.640 115.165 114.554 -0.048 0.000 2.746 120 T HA -0.114 4.236 4.350 0.001 0.000 0.267 120 T C 1.521 176.195 174.700 -0.044 0.000 1.039 120 T CA 1.392 63.462 62.100 -0.049 0.000 1.142 120 T CB -0.596 68.252 68.868 -0.033 0.000 0.866 120 T HN 0.503 nan 8.240 nan 0.000 0.444 121 I N -3.137 117.410 120.570 -0.038 0.000 4.050 121 I HA 0.577 4.747 4.170 0.001 0.000 0.327 121 I C 0.759 176.860 176.117 -0.026 0.000 1.473 121 I CA -0.469 60.815 61.300 -0.027 0.000 1.124 121 I CB 0.319 38.308 38.000 -0.019 0.000 1.129 121 I HN 0.165 nan 8.210 nan 0.000 0.428 122 S N 2.165 117.844 115.700 -0.034 0.000 3.635 122 S HA -0.200 4.271 4.470 0.001 0.000 0.328 122 S C 0.319 174.900 174.600 -0.031 0.000 1.135 122 S CA 0.904 59.088 58.200 -0.028 0.000 0.942 122 S CB -1.686 61.503 63.200 -0.018 0.000 0.930 122 S HN 0.824 nan 8.310 nan 0.000 0.512 123 D N 1.105 121.477 120.400 -0.046 0.000 2.412 123 D HA 0.079 4.719 4.640 0.001 0.000 0.257 123 D C 1.345 177.608 176.300 -0.062 0.000 1.217 123 D CA 0.028 53.992 54.000 -0.062 0.000 0.897 123 D CB 0.298 41.045 40.800 -0.089 0.000 1.132 123 D HN 0.410 nan 8.370 nan 0.000 0.493 124 N N 2.423 121.089 118.700 -0.056 0.000 2.171 124 N HA -0.113 4.627 4.740 0.001 0.000 0.184 124 N C 1.524 176.999 175.510 -0.059 0.000 1.021 124 N CA 0.988 54.011 53.050 -0.046 0.000 0.854 124 N CB -0.089 38.377 38.487 -0.035 0.000 0.994 124 N HN 0.445 nan 8.380 nan 0.000 0.426 125 T N 1.483 115.986 114.554 -0.085 0.000 2.708 125 T HA -0.076 4.275 4.350 0.001 0.000 0.266 125 T C 2.052 176.700 174.700 -0.087 0.000 1.037 125 T CA 1.408 63.454 62.100 -0.090 0.000 1.146 125 T CB -0.346 68.448 68.868 -0.124 0.000 0.865 125 T HN 0.321 nan 8.240 nan 0.000 0.435 126 A N 1.398 124.151 122.820 -0.111 0.000 1.908 126 A HA -0.165 4.156 4.320 0.001 0.000 0.218 126 A C 2.556 180.087 177.584 -0.087 0.000 1.181 126 A CA 2.224 54.191 52.037 -0.117 0.000 0.627 126 A CB -1.320 17.595 19.000 -0.141 0.000 0.818 126 A HN 0.499 nan 8.150 nan 0.000 0.445 127 T N 0.765 115.280 114.554 -0.065 0.000 2.708 127 T HA -0.140 4.210 4.350 0.001 0.000 0.266 127 T C 1.812 176.498 174.700 -0.023 0.000 1.037 127 T CA 1.488 63.565 62.100 -0.038 0.000 1.146 127 T CB -0.440 68.418 68.868 -0.017 0.000 0.865 127 T HN 0.513 nan 8.240 nan 0.000 0.435 128 N N 1.079 119.764 118.700 -0.025 0.000 2.166 128 N HA 0.025 4.765 4.740 0.001 0.000 0.186 128 N C 1.820 177.322 175.510 -0.013 0.000 1.019 128 N CA 1.034 54.075 53.050 -0.015 0.000 0.856 128 N CB -0.372 38.103 38.487 -0.019 0.000 0.993 128 N HN 0.429 nan 8.380 nan 0.000 0.426 129 M N -0.043 119.544 119.600 -0.023 0.000 2.132 129 M HA -0.067 4.414 4.480 0.001 0.000 0.263 129 M C 1.584 177.883 176.300 -0.001 0.000 1.065 129 M CA 0.996 56.289 55.300 -0.011 0.000 1.122 129 M CB -0.063 32.527 32.600 -0.017 0.000 1.365 129 M HN 0.032 nan 8.290 nan 0.000 0.411 130 I N 0.358 120.918 120.570 -0.017 0.000 2.202 130 I HA -0.229 3.941 4.170 0.001 0.000 0.242 130 I C 2.346 178.486 176.117 0.039 0.000 1.091 130 I CA 1.734 63.038 61.300 0.007 0.000 1.368 130 I CB -1.029 36.941 38.000 -0.051 0.000 1.058 130 I HN 0.300 nan 8.210 nan 0.000 0.410 131 I N 0.926 121.510 120.570 0.023 0.000 2.179 131 I HA -0.341 3.830 4.170 0.001 0.000 0.242 131 I C 2.320 178.441 176.117 0.006 0.000 1.088 131 I CA 1.891 63.203 61.300 0.019 0.000 1.357 131 I CB -0.413 37.596 38.000 0.016 0.000 1.051 131 I HN 0.240 nan 8.210 nan 0.000 0.409 132 D N 0.602 121.005 120.400 0.005 0.000 2.104 132 D HA -0.275 4.365 4.640 0.001 0.000 0.194 132 D C 2.267 178.571 176.300 0.007 0.000 0.994 132 D CA 1.342 55.343 54.000 0.002 0.000 0.830 132 D CB 0.042 40.843 40.800 0.003 0.000 0.959 132 D HN -0.021 nan 8.370 nan 0.000 0.452 133 R N 0.121 120.635 120.500 0.023 0.000 2.096 133 R HA 0.039 4.379 4.340 0.001 0.000 0.235 133 R C 1.880 178.194 176.300 0.023 0.000 1.127 133 R CA 1.071 57.190 56.100 0.032 0.000 0.968 133 R CB -0.546 29.792 30.300 0.064 0.000 0.861 133 R HN 0.314 nan 8.270 nan 0.000 0.440 134 L N -0.801 120.438 121.223 0.027 0.000 2.610 134 L HA 0.228 4.568 4.340 0.001 0.000 0.232 134 L C 0.943 177.793 176.870 -0.034 0.000 1.149 134 L CA 0.618 55.460 54.840 0.003 0.000 0.872 134 L CB -0.014 42.058 42.059 0.022 0.000 0.992 134 L HN 0.621 nan 8.230 nan 0.000 0.447 135 G N -0.762 108.020 108.800 -0.030 0.000 2.154 135 G HA2 0.015 3.975 3.960 0.001 0.000 0.186 135 G HA3 0.015 3.975 3.960 0.001 0.000 0.186 135 G C 0.492 175.361 174.900 -0.051 0.000 1.000 135 G CA -0.256 44.819 45.100 -0.043 0.000 0.664 135 G HN 0.801 nan 8.290 nan 0.000 0.513 136 G N -1.577 107.196 108.800 -0.046 0.000 2.663 136 G HA2 0.420 4.380 3.960 0.001 0.000 0.686 136 G HA3 0.420 4.380 3.960 0.001 0.000 0.686 136 G C 1.011 175.867 174.900 -0.073 0.000 1.288 136 G CA 0.766 45.837 45.100 -0.048 0.000 0.836 136 G HN 1.838 nan 8.290 nan 0.000 0.584 137 A N 0.102 122.887 122.820 -0.058 0.000 1.883 137 A HA 0.237 4.557 4.320 0.001 0.000 0.217 137 A C 3.009 180.523 177.584 -0.117 0.000 1.186 137 A CA 3.770 55.765 52.037 -0.070 0.000 0.624 137 A CB -1.021 17.961 19.000 -0.030 0.000 0.822 137 A HN 2.544 nan 8.150 nan 0.000 0.444 138 A N -0.421 122.341 122.820 -0.097 0.000 1.908 138 A HA -0.183 4.138 4.320 0.001 0.000 0.218 138 A C 1.982 179.468 177.584 -0.163 0.000 1.181 138 A CA 2.248 54.219 52.037 -0.110 0.000 0.627 138 A CB -0.518 18.435 19.000 -0.079 0.000 0.818 138 A HN 0.572 nan 8.150 nan 0.000 0.445 139 E N 0.168 120.269 120.200 -0.165 0.000 2.077 139 E HA -0.125 4.225 4.350 0.001 0.000 0.193 139 E C 1.818 178.224 176.600 -0.324 0.000 0.989 139 E CA 1.341 57.622 56.400 -0.198 0.000 0.800 139 E CB -0.373 29.235 29.700 -0.153 0.000 0.746 139 E HN 0.607 nan 8.360 nan 0.000 0.452 140 L N 0.376 121.365 121.223 -0.389 0.000 2.109 140 L HA -0.112 4.229 4.340 0.001 0.000 0.207 140 L C 2.083 178.293 176.870 -1.100 0.000 1.086 140 L CA 0.900 55.301 54.840 -0.731 0.000 0.760 140 L CB -0.530 41.167 42.059 -0.602 0.000 0.910 140 L HN 0.157 nan 8.230 nan 0.000 0.437 141 N N 0.056 118.384 118.700 -0.619 0.000 2.149 141 N HA -0.248 4.493 4.740 0.001 0.000 0.188 141 N C 1.846 177.172 175.510 -0.307 0.000 1.019 141 N CA 1.205 54.027 53.050 -0.380 0.000 0.857 141 N CB -0.277 38.130 38.487 -0.135 0.000 0.997 141 N HN 0.294 nan 8.380 nan 0.000 0.426 142 Q N 1.208 120.826 119.800 -0.303 0.000 2.084 142 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 142 Q C 1.986 177.790 176.000 -0.328 0.000 0.978 142 Q CA 1.658 57.315 55.803 -0.244 0.000 0.844 142 Q CB -0.401 28.215 28.738 -0.204 0.000 0.898 142 Q HN 0.292 nan 8.270 nan 0.000 0.426 143 Q N -0.812 118.678 119.800 -0.516 0.000 2.084 143 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 143 Q C 1.552 177.114 176.000 -0.730 0.000 0.978 143 Q CA 1.757 57.114 55.803 -0.743 0.000 0.844 143 Q CB -0.423 27.765 28.738 -0.916 0.000 0.898 143 Q HN 0.456 nan 8.270 nan 0.000 0.426 144 F N 0.534 120.217 119.950 -0.444 0.000 2.134 144 F HA -0.147 4.381 4.527 0.001 0.000 0.299 144 F C 2.314 178.067 175.800 -0.078 0.000 1.097 144 F CA 1.090 58.989 58.000 -0.168 0.000 1.264 144 F CB -1.028 37.945 39.000 -0.045 0.000 1.001 144 F HN 0.190 nan 8.300 nan 0.000 0.479 145 Q N 0.578 120.412 119.800 0.057 0.000 2.084 145 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 145 Q C 2.088 178.092 176.000 0.006 0.000 0.978 145 Q CA 1.407 57.228 55.803 0.030 0.000 0.844 145 Q CB -0.674 28.057 28.738 -0.013 0.000 0.898 145 Q HN 0.541 nan 8.270 nan 0.000 0.426 146 E N -0.634 119.511 120.200 -0.091 0.000 2.204 146 E HA -0.163 4.187 4.350 0.001 0.000 0.195 146 E C 1.349 177.994 176.600 0.075 0.000 0.990 146 E CA 0.530 56.886 56.400 -0.074 0.000 0.821 146 E CB -0.017 29.573 29.700 -0.184 0.000 0.750 146 E HN 0.417 nan 8.360 nan 0.000 0.477 147 W N 0.043 121.370 121.300 0.046 0.000 3.180 147 W HA 0.220 4.880 4.660 0.001 0.000 0.254 147 W C 1.250 177.778 176.519 0.015 0.000 1.318 147 W CA 0.956 58.321 57.345 0.034 0.000 1.608 147 W CB -0.198 29.290 29.460 0.046 0.000 1.124 147 W HN 0.167 nan 8.180 nan 0.000 0.694 148 G N 0.678 109.599 108.800 0.202 0.000 2.136 148 G HA2 -0.289 3.671 3.960 0.001 0.000 0.242 148 G HA3 -0.289 3.671 3.960 0.001 0.000 0.242 148 G C 0.057 175.013 174.900 0.093 0.000 0.989 148 G CA -0.283 44.885 45.100 0.112 0.000 0.682 148 G HN 0.186 nan 8.290 nan 0.000 0.522 149 L N 1.031 122.334 121.223 0.134 0.000 2.387 149 L HA 0.270 4.610 4.340 0.001 0.000 0.267 149 L C 1.652 178.567 176.870 0.076 0.000 1.197 149 L CA -0.420 54.474 54.840 0.089 0.000 1.070 149 L CB -0.016 42.102 42.059 0.098 0.000 1.349 149 L HN 0.320 nan 8.230 nan 0.000 0.422 150 E N 0.792 121.020 120.200 0.046 0.000 2.118 150 E HA -0.180 4.171 4.350 0.001 0.000 0.195 150 E C 0.682 177.306 176.600 0.040 0.000 0.992 150 E CA 1.063 57.486 56.400 0.038 0.000 0.804 150 E CB 0.107 29.818 29.700 0.019 0.000 0.741 150 E HN 0.604 nan 8.360 nan 0.000 0.458 151 N N 0.292 119.015 118.700 0.038 0.000 2.235 151 N HA 0.055 4.796 4.740 0.001 0.000 0.231 151 N C -0.857 174.682 175.510 0.048 0.000 1.177 151 N CA 0.209 53.283 53.050 0.040 0.000 0.874 151 N CB 1.435 39.943 38.487 0.036 0.000 1.097 151 N HN -0.090 nan 8.380 nan 0.000 0.518 152 T N 1.085 115.672 114.554 0.055 0.000 2.801 152 T HA 0.478 4.829 4.350 0.001 0.000 0.306 152 T C -0.214 174.581 174.700 0.159 0.000 1.020 152 T CA -0.291 61.829 62.100 0.034 0.000 0.948 152 T CB 1.489 70.291 68.868 -0.111 0.000 0.962 152 T HN -0.267 nan 8.240 nan 0.000 0.465 153 V N 4.920 124.921 119.914 0.145 0.000 2.733 153 V HA 0.463 4.583 4.120 0.001 0.000 0.306 153 V C -0.474 175.706 176.094 0.144 0.000 1.084 153 V CA -0.944 61.456 62.300 0.167 0.000 0.905 153 V CB 2.181 34.059 31.823 0.091 0.000 1.010 153 V HN 0.795 nan 8.190 nan 0.000 0.424 154 I N 4.177 124.841 120.570 0.156 0.000 2.304 154 I HA 0.384 4.555 4.170 0.001 0.000 0.291 154 I C 0.803 176.953 176.117 0.056 0.000 1.018 154 I CA -0.124 61.241 61.300 0.109 0.000 1.260 154 I CB 0.966 39.036 38.000 0.115 0.000 1.390 154 I HN 0.615 nan 8.210 nan 0.000 0.475 155 N N 4.452 123.180 118.700 0.046 0.000 2.348 155 N HA 0.168 4.908 4.740 0.001 0.000 0.183 155 N C -0.091 175.432 175.510 0.022 0.000 1.094 155 N CA 0.355 53.421 53.050 0.028 0.000 0.885 155 N CB 0.492 38.995 38.487 0.027 0.000 1.065 155 N HN 0.575 nan 8.380 nan 0.000 0.472 156 N N 0.245 118.961 118.700 0.027 0.000 2.494 156 N HA 0.362 5.103 4.740 0.001 0.000 0.270 156 N C -2.856 172.667 175.510 0.021 0.000 1.285 156 N CA -0.943 52.119 53.050 0.020 0.000 0.812 156 N CB 2.504 41.003 38.487 0.020 0.000 1.557 156 N HN -0.180 nan 8.380 nan 0.000 0.487 157 P HA 0.083 nan 4.420 nan 0.000 0.270 157 P C -0.256 177.052 177.300 0.013 0.000 1.223 157 P CA -0.003 63.103 63.100 0.012 0.000 0.785 157 P CB 0.665 32.367 31.700 0.004 0.000 0.923 158 E N 2.327 122.533 120.200 0.010 0.000 2.390 158 E HA 0.053 4.403 4.350 0.001 0.000 0.261 158 E C -1.480 175.121 176.600 0.000 0.000 1.076 158 E CA -1.422 54.983 56.400 0.008 0.000 0.905 158 E CB -0.098 29.605 29.700 0.004 0.000 0.984 158 E HN 0.362 nan 8.360 nan 0.000 0.427 159 P HA -0.057 nan 4.420 nan 0.000 0.241 159 P C -0.169 177.144 177.300 0.021 0.000 1.191 159 P CA 0.336 63.443 63.100 0.012 0.000 0.771 159 P CB 0.167 31.876 31.700 0.014 0.000 0.929 160 D N -0.491 119.922 120.400 0.023 0.000 2.803 160 D HA -0.175 4.465 4.640 0.001 0.000 0.233 160 D C 0.906 177.227 176.300 0.035 0.000 1.182 160 D CA 0.294 54.312 54.000 0.029 0.000 0.726 160 D CB -0.869 39.950 40.800 0.031 0.000 0.987 160 D HN -0.067 nan 8.370 nan 0.000 0.412 161 M N 0.383 120.008 119.600 0.041 0.000 2.374 161 M HA -0.060 4.421 4.480 0.001 0.000 0.264 161 M C 1.869 178.207 176.300 0.064 0.000 1.067 161 M CA 1.190 56.524 55.300 0.057 0.000 1.103 161 M CB -0.421 32.224 32.600 0.075 0.000 1.402 161 M HN 0.215 nan 8.290 nan 0.000 0.444 162 K N -0.004 120.428 120.400 0.053 0.000 2.439 162 K HA 0.082 4.403 4.320 0.001 0.000 0.197 162 K C 0.984 177.611 176.600 0.045 0.000 1.041 162 K CA 0.644 56.962 56.287 0.051 0.000 0.970 162 K CB -0.206 32.318 32.500 0.040 0.000 0.773 162 K HN 0.536 nan 8.250 nan 0.000 0.479 163 G N 1.536 110.362 108.800 0.043 0.000 2.198 163 G HA2 -0.290 3.670 3.960 0.001 0.000 0.257 163 G HA3 -0.290 3.670 3.960 0.001 0.000 0.257 163 G C 0.750 175.674 174.900 0.041 0.000 1.042 163 G CA 0.673 45.799 45.100 0.043 0.000 0.791 163 G HN 0.421 nan 8.290 nan 0.000 0.502 164 T N -2.661 111.915 114.554 0.037 0.000 3.023 164 T HA 0.067 4.418 4.350 0.001 0.000 0.266 164 T C 0.976 175.700 174.700 0.039 0.000 1.093 164 T CA 0.944 63.065 62.100 0.033 0.000 1.129 164 T CB 0.109 68.994 68.868 0.028 0.000 0.899 164 T HN 0.307 nan 8.240 nan 0.000 0.491 165 N N 3.160 121.887 118.700 0.046 0.000 2.497 165 N HA 0.339 5.079 4.740 0.001 0.000 0.271 165 N C 0.058 175.603 175.510 0.059 0.000 1.142 165 N CA 0.074 53.157 53.050 0.056 0.000 0.965 165 N CB 1.464 39.986 38.487 0.059 0.000 1.077 165 N HN 0.668 nan 8.380 nan 0.000 0.462 166 T N -1.911 112.681 114.554 0.063 0.000 2.942 166 T HA 0.785 5.135 4.350 0.001 0.000 0.289 166 T C 0.123 174.859 174.700 0.061 0.000 1.044 166 T CA -0.632 61.508 62.100 0.067 0.000 1.023 166 T CB 2.259 71.160 68.868 0.056 0.000 1.123 166 T HN 0.352 nan 8.240 nan 0.000 0.512 167 T N -0.335 114.267 114.554 0.081 0.000 2.661 167 T HA 0.661 5.011 4.350 0.001 0.000 0.305 167 T C -1.661 173.114 174.700 0.126 0.000 1.441 167 T CA -0.194 61.946 62.100 0.065 0.000 0.999 167 T CB 1.083 69.968 68.868 0.029 0.000 1.650 167 T HN 1.428 nan 8.240 nan 0.000 0.489 168 S N 0.553 116.315 115.700 0.102 0.000 2.595 168 S HA 0.675 5.145 4.470 0.001 0.000 0.281 168 S C -2.433 172.214 174.600 0.079 0.000 1.117 168 S CA -1.241 57.051 58.200 0.153 0.000 0.873 168 S CB 1.736 65.008 63.200 0.119 0.000 1.108 168 S HN 0.452 nan 8.310 nan 0.000 0.477 169 P HA -0.148 nan 4.420 nan 0.000 0.216 169 P C 1.611 178.931 177.300 0.033 0.000 1.153 169 P CA 1.231 64.349 63.100 0.029 0.000 0.858 169 P CB 0.014 31.740 31.700 0.044 0.000 0.789 170 R N 0.293 120.782 120.500 -0.018 0.000 2.083 170 R HA -0.159 4.182 4.340 0.001 0.000 0.237 170 R C 1.773 178.004 176.300 -0.115 0.000 1.137 170 R CA 2.057 58.042 56.100 -0.192 0.000 0.951 170 R CB -1.497 28.673 30.300 -0.216 0.000 0.851 170 R HN 0.060 nan 8.270 nan 0.000 0.434 171 D N -0.017 120.357 120.400 -0.043 0.000 2.123 171 D HA -0.142 4.498 4.640 0.001 0.000 0.196 171 D C 1.934 178.235 176.300 0.002 0.000 0.992 171 D CA 1.459 55.444 54.000 -0.025 0.000 0.833 171 D CB -0.157 40.634 40.800 -0.015 0.000 0.954 171 D HN 0.267 nan 8.370 nan 0.000 0.455 172 L N 0.367 121.614 121.223 0.040 0.000 2.044 172 L HA -0.081 4.259 4.340 0.001 0.000 0.205 172 L C 2.488 179.469 176.870 0.185 0.000 1.075 172 L CA 1.069 55.990 54.840 0.136 0.000 0.747 172 L CB -0.391 41.739 42.059 0.119 0.000 0.903 172 L HN -0.024 nan 8.230 nan 0.000 0.435 173 A N -0.560 122.325 122.820 0.108 0.000 1.933 173 A HA -0.171 4.149 4.320 0.001 0.000 0.218 173 A C 2.326 179.986 177.584 0.126 0.000 1.175 173 A CA 2.240 54.361 52.037 0.140 0.000 0.628 173 A CB -0.755 18.401 19.000 0.259 0.000 0.814 173 A HN 0.393 nan 8.150 nan 0.000 0.444 174 T N -0.193 114.388 114.554 0.044 0.000 2.896 174 T HA -0.039 4.311 4.350 0.001 0.000 0.263 174 T C 1.812 176.522 174.700 0.017 0.000 1.050 174 T CA 1.172 63.271 62.100 -0.002 0.000 1.140 174 T CB -0.293 68.525 68.868 -0.084 0.000 0.877 174 T HN 0.275 nan 8.240 nan 0.000 0.457 175 L N 1.160 122.397 121.223 0.024 0.000 2.012 175 L HA -0.026 4.315 4.340 0.001 0.000 0.210 175 L C 2.375 179.315 176.870 0.117 0.000 1.073 175 L CA 1.832 56.656 54.840 -0.026 0.000 0.748 175 L CB -0.672 41.285 42.059 -0.170 0.000 0.891 175 L HN 0.166 nan 8.230 nan 0.000 0.431 176 M N -1.308 118.474 119.600 0.303 0.000 2.159 176 M HA -0.179 4.302 4.480 0.001 0.000 0.263 176 M C 1.998 178.358 176.300 0.101 0.000 1.063 176 M CA 1.701 57.135 55.300 0.223 0.000 1.110 176 M CB -0.676 31.954 32.600 0.050 0.000 1.374 176 M HN 0.331 nan 8.290 nan 0.000 0.411 177 L N 0.149 121.432 121.223 0.100 0.000 2.012 177 L HA -0.219 4.121 4.340 0.001 0.000 0.210 177 L C 2.064 178.964 176.870 0.049 0.000 1.073 177 L CA 2.020 56.918 54.840 0.097 0.000 0.748 177 L CB -0.754 41.371 42.059 0.111 0.000 0.891 177 L HN 0.309 nan 8.230 nan 0.000 0.431 178 K N -0.860 119.547 120.400 0.011 0.000 2.026 178 K HA -0.152 4.168 4.320 0.001 0.000 0.208 178 K C 2.006 178.583 176.600 -0.038 0.000 1.048 178 K CA 1.420 57.688 56.287 -0.030 0.000 0.929 178 K CB -0.241 32.205 32.500 -0.089 0.000 0.713 178 K HN 0.236 nan 8.250 nan 0.000 0.439 179 I N 0.867 121.417 120.570 -0.033 0.000 2.179 179 I HA -0.149 4.022 4.170 0.001 0.000 0.242 179 I C 2.511 178.620 176.117 -0.014 0.000 1.088 179 I CA 1.548 62.830 61.300 -0.030 0.000 1.357 179 I CB -1.768 36.247 38.000 0.025 0.000 1.051 179 I HN 0.264 nan 8.210 nan 0.000 0.409 180 G N 0.415 109.218 108.800 0.005 0.000 2.442 180 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 180 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 180 G C 1.419 176.322 174.900 0.004 0.000 1.141 180 G CA 0.303 45.404 45.100 0.003 0.000 0.763 180 G HN 0.396 nan 8.290 nan 0.000 0.554 181 Q N -0.121 119.685 119.800 0.011 0.000 2.444 181 Q HA 0.144 4.484 4.340 0.001 0.000 0.206 181 Q C 1.725 177.724 176.000 -0.001 0.000 0.948 181 Q CA 0.748 56.558 55.803 0.012 0.000 0.946 181 Q CB 0.413 29.165 28.738 0.023 0.000 1.027 181 Q HN 0.611 nan 8.270 nan 0.000 0.513 182 G N 1.193 109.986 108.800 -0.013 0.000 2.134 182 G HA2 -0.216 3.745 3.960 0.001 0.000 0.209 182 G HA3 -0.216 3.745 3.960 0.001 0.000 0.209 182 G C -0.179 174.709 174.900 -0.021 0.000 0.993 182 G CA -0.088 45.001 45.100 -0.018 0.000 0.669 182 G HN 0.348 nan 8.290 nan 0.000 0.519 183 E N -0.915 119.266 120.200 -0.030 0.000 2.314 183 E HA 0.718 5.069 4.350 0.001 0.000 0.262 183 E C 1.652 178.212 176.600 -0.065 0.000 1.093 183 E CA -0.231 56.147 56.400 -0.037 0.000 0.908 183 E CB 0.961 30.636 29.700 -0.042 0.000 1.091 183 E HN 0.336 nan 8.360 nan 0.000 0.425 184 I N -1.922 118.620 120.570 -0.046 0.000 4.407 184 I HA -0.410 3.761 4.170 0.001 0.000 0.066 184 I C 0.091 176.212 176.117 0.007 0.000 0.591 184 I CA 1.200 62.474 61.300 -0.043 0.000 1.050 184 I CB -0.996 36.857 38.000 -0.244 0.000 0.939 184 I HN 0.404 nan 8.210 nan 0.000 0.169 185 L N 1.455 122.667 121.223 -0.019 0.000 2.330 185 L HA 0.481 4.822 4.340 0.001 0.000 0.271 185 L C 0.772 177.640 176.870 -0.004 0.000 1.013 185 L CA -0.457 54.386 54.840 0.005 0.000 0.816 185 L CB 1.759 43.806 42.059 -0.020 0.000 1.287 185 L HN 0.350 nan 8.230 nan 0.000 0.435 186 S N 0.990 116.694 115.700 0.008 0.000 2.576 186 S HA 0.120 4.590 4.470 0.001 0.000 0.272 186 S C -1.932 172.653 174.600 -0.025 0.000 1.352 186 S CA -0.829 57.370 58.200 -0.001 0.000 1.021 186 S CB 0.544 63.750 63.200 0.011 0.000 0.887 186 S HN 0.438 nan 8.310 nan 0.000 0.542 187 P HA -0.127 nan 4.420 nan 0.000 0.216 187 P C 1.666 178.936 177.300 -0.050 0.000 1.153 187 P CA 1.119 64.199 63.100 -0.033 0.000 0.858 187 P CB 0.056 31.744 31.700 -0.020 0.000 0.789 188 R N -0.693 119.785 120.500 -0.036 0.000 2.081 188 R HA -0.018 4.322 4.340 0.001 0.000 0.235 188 R C 2.341 178.582 176.300 -0.099 0.000 1.131 188 R CA 1.418 57.494 56.100 -0.039 0.000 0.960 188 R CB -1.665 28.634 30.300 -0.002 0.000 0.856 188 R HN 0.225 nan 8.270 nan 0.000 0.436 189 S N 0.541 116.172 115.700 -0.115 0.000 2.377 189 S HA -0.043 4.428 4.470 0.001 0.000 0.223 189 S C 1.902 176.235 174.600 -0.445 0.000 1.030 189 S CA 0.719 58.740 58.200 -0.298 0.000 0.970 189 S CB -0.036 63.121 63.200 -0.071 0.000 0.830 189 S HN 0.317 nan 8.310 nan 0.000 0.473 190 R N 1.374 121.742 120.500 -0.220 0.000 2.080 190 R HA -0.173 4.168 4.340 0.001 0.000 0.236 190 R C 1.368 177.559 176.300 -0.183 0.000 1.137 190 R CA 2.133 58.129 56.100 -0.174 0.000 0.943 190 R CB -0.468 29.776 30.300 -0.093 0.000 0.846 190 R HN 0.224 nan 8.270 nan 0.000 0.431 191 D N -0.317 119.994 120.400 -0.148 0.000 2.117 191 D HA -0.161 4.480 4.640 0.001 0.000 0.197 191 D C 2.002 178.219 176.300 -0.137 0.000 0.987 191 D CA 1.157 55.089 54.000 -0.112 0.000 0.829 191 D CB -0.188 40.569 40.800 -0.072 0.000 0.961 191 D HN 0.130 nan 8.370 nan 0.000 0.460 192 R N 0.515 120.888 120.500 -0.212 0.000 2.075 192 R HA -0.005 4.335 4.340 0.001 0.000 0.232 192 R C 2.248 178.414 176.300 -0.224 0.000 1.126 192 R CA 0.715 56.696 56.100 -0.199 0.000 0.963 192 R CB -0.806 29.362 30.300 -0.220 0.000 0.858 192 R HN 0.260 nan 8.270 nan 0.000 0.435 193 L N -0.044 120.911 121.223 -0.447 0.000 2.012 193 L HA -0.167 4.174 4.340 0.001 0.000 0.210 193 L C 1.892 178.720 176.870 -0.070 0.000 1.073 193 L CA 1.658 56.374 54.840 -0.207 0.000 0.748 193 L CB -0.262 41.677 42.059 -0.200 0.000 0.891 193 L HN 0.271 nan 8.230 nan 0.000 0.431 194 L N -0.169 120.996 121.223 -0.096 0.000 2.093 194 L HA -0.213 4.127 4.340 0.001 0.000 0.208 194 L C 2.261 179.100 176.870 -0.053 0.000 1.085 194 L CA 1.483 56.280 54.840 -0.071 0.000 0.755 194 L CB -0.743 41.273 42.059 -0.071 0.000 0.904 194 L HN 0.446 nan 8.230 nan 0.000 0.435 195 D N 0.697 121.069 120.400 -0.047 0.000 2.097 195 D HA -0.213 4.428 4.640 0.001 0.000 0.195 195 D C 2.131 178.424 176.300 -0.012 0.000 0.989 195 D CA 1.454 55.440 54.000 -0.024 0.000 0.827 195 D CB -0.022 40.769 40.800 -0.015 0.000 0.966 195 D HN 0.259 nan 8.370 nan 0.000 0.456 196 I N -0.126 120.447 120.570 0.005 0.000 2.226 196 I HA -0.240 3.930 4.170 0.001 0.000 0.245 196 I C 2.378 178.483 176.117 -0.019 0.000 1.100 196 I CA 0.965 62.278 61.300 0.021 0.000 1.374 196 I CB -0.244 37.807 38.000 0.085 0.000 1.057 196 I HN 0.150 nan 8.210 nan 0.000 0.413 197 M N -0.402 119.175 119.600 -0.038 0.000 2.630 197 M HA -0.065 4.415 4.480 0.001 0.000 0.254 197 M C 1.761 178.001 176.300 -0.099 0.000 1.092 197 M CA 1.077 56.316 55.300 -0.102 0.000 1.087 197 M CB -0.137 32.382 32.600 -0.134 0.000 1.453 197 M HN 0.124 nan 8.290 nan 0.000 0.509 198 R N -0.321 120.151 120.500 -0.046 0.000 2.317 198 R HA 0.097 4.438 4.340 0.001 0.000 0.208 198 R C 0.798 177.094 176.300 -0.007 0.000 0.914 198 R CA 0.284 56.378 56.100 -0.010 0.000 1.060 198 R CB 0.264 30.559 30.300 -0.008 0.000 1.015 198 R HN 0.282 nan 8.270 nan 0.000 0.498 199 R N -0.064 120.420 120.500 -0.027 0.000 2.652 199 R HA 0.166 4.507 4.340 0.001 0.000 0.372 199 R C -0.318 175.961 176.300 -0.035 0.000 1.104 199 R CA -0.086 56.003 56.100 -0.018 0.000 1.072 199 R CB 1.214 31.508 30.300 -0.010 0.000 1.367 199 R HN -0.086 nan 8.270 nan 0.000 0.577 200 T N 0.325 114.836 114.554 -0.071 0.000 2.898 200 T HA 0.039 4.389 4.350 0.001 0.000 0.301 200 T C 1.481 176.157 174.700 -0.040 0.000 1.049 200 T CA -0.077 61.960 62.100 -0.104 0.000 1.095 200 T CB 1.461 70.154 68.868 -0.291 0.000 0.976 200 T HN 0.142 nan 8.240 nan 0.000 0.539 201 V N 0.478 120.374 119.914 -0.030 0.000 3.650 201 V HA 0.304 4.424 4.120 0.001 0.000 0.271 201 V C 0.774 176.876 176.094 0.014 0.000 1.281 201 V CA 0.199 62.497 62.300 -0.003 0.000 1.120 201 V CB -0.086 31.734 31.823 -0.005 0.000 0.856 201 V HN 0.740 nan 8.190 nan 0.000 0.443 202 T N 3.016 117.583 114.554 0.021 0.000 2.893 202 T HA 0.460 4.810 4.350 0.001 0.000 0.324 202 T C 0.123 174.895 174.700 0.121 0.000 1.082 202 T CA -0.184 61.944 62.100 0.048 0.000 0.983 202 T CB 0.328 69.215 68.868 0.031 0.000 1.005 202 T HN 0.374 nan 8.240 nan 0.000 0.475 203 N N 1.302 120.055 118.700 0.087 0.000 2.299 203 N HA 0.053 4.793 4.740 0.001 0.000 0.246 203 N C 1.277 176.789 175.510 0.002 0.000 1.254 203 N CA 0.019 53.114 53.050 0.076 0.000 0.879 203 N CB 1.136 39.660 38.487 0.062 0.000 1.214 203 N HN 0.626 nan 8.380 nan 0.000 0.510 204 T N -2.393 112.167 114.554 0.009 0.000 3.122 204 T HA 0.314 4.665 4.350 0.001 0.000 0.250 204 T C 1.375 176.064 174.700 -0.018 0.000 1.067 204 T CA 0.070 62.164 62.100 -0.009 0.000 0.966 204 T CB 0.388 69.255 68.868 -0.001 0.000 1.002 204 T HN -0.017 nan 8.240 nan 0.000 0.542 205 L N -0.385 120.823 121.223 -0.024 0.000 2.613 205 L HA 0.463 4.804 4.340 0.001 0.000 0.200 205 L C 2.234 179.070 176.870 -0.056 0.000 1.467 205 L CA -0.575 54.249 54.840 -0.028 0.000 2.933 205 L CB -0.556 41.498 42.059 -0.008 0.000 2.750 205 L HN -0.014 nan 8.230 nan 0.000 0.990 206 L N 0.401 121.576 121.223 -0.080 0.000 2.043 206 L HA -0.175 4.165 4.340 0.001 0.000 0.212 206 L C -0.494 176.299 176.870 -0.129 0.000 1.075 206 L CA 1.611 56.405 54.840 -0.076 0.000 0.752 206 L CB -1.726 40.277 42.059 -0.094 0.000 0.891 206 L HN 0.345 nan 8.230 nan 0.000 0.432 207 P HA -0.134 nan 4.420 nan 0.000 0.220 207 P C 1.306 178.524 177.300 -0.137 0.000 1.148 207 P CA 1.489 64.463 63.100 -0.211 0.000 0.803 207 P CB -0.015 31.535 31.700 -0.250 0.000 0.782 208 A N -0.189 122.569 122.820 -0.104 0.000 2.121 208 A HA 0.040 4.360 4.320 0.001 0.000 0.218 208 A C 2.231 179.760 177.584 -0.092 0.000 1.154 208 A CA 1.588 53.575 52.037 -0.083 0.000 0.679 208 A CB -1.546 17.421 19.000 -0.056 0.000 0.795 208 A HN 0.300 nan 8.150 nan 0.000 0.458 209 G N -0.885 107.862 108.800 -0.089 0.000 2.985 209 G HA2 0.356 4.317 3.960 0.001 0.000 0.209 209 G HA3 0.356 4.317 3.960 0.001 0.000 0.209 209 G C 0.467 175.243 174.900 -0.208 0.000 1.165 209 G CA -0.249 44.795 45.100 -0.094 0.000 0.776 209 G HN 0.387 nan 8.290 nan 0.000 0.541 210 L N 0.932 121.976 121.223 -0.299 0.000 2.375 210 L HA 0.544 4.885 4.340 0.001 0.000 0.271 210 L C 1.213 177.667 176.870 -0.694 0.000 1.107 210 L CA -0.904 53.540 54.840 -0.659 0.000 0.806 210 L CB 1.144 42.976 42.059 -0.379 0.000 1.146 210 L HN 0.085 nan 8.230 nan 0.000 0.447 211 G N 0.850 108.945 108.800 -1.175 0.000 2.616 211 G HA2 0.128 4.089 3.960 0.001 0.000 0.268 211 G HA3 0.128 4.089 3.960 0.001 0.000 0.268 211 G C -0.434 174.345 174.900 -0.201 0.000 1.213 211 G CA -0.588 44.234 45.100 -0.464 0.000 0.926 211 G HN 0.644 nan 8.290 nan 0.000 0.523 212 K N -0.220 120.137 120.400 -0.072 0.000 2.472 212 K HA 0.303 4.623 4.320 0.001 0.000 0.280 212 K C 1.242 177.847 176.600 0.009 0.000 1.028 212 K CA 1.053 57.322 56.287 -0.030 0.000 1.045 212 K CB -0.139 32.355 32.500 -0.009 0.000 0.902 212 K HN 1.156 nan 8.250 nan 0.000 0.478 213 G N 1.967 110.768 108.800 0.001 0.000 2.175 213 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 213 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 213 G C 0.089 175.012 174.900 0.038 0.000 0.982 213 G CA 0.068 45.181 45.100 0.021 0.000 0.641 213 G HN 0.922 nan 8.290 nan 0.000 0.527 214 A N 0.345 123.191 122.820 0.043 0.000 2.371 214 A HA 0.785 5.105 4.320 0.001 0.000 0.257 214 A C 0.775 178.364 177.584 0.007 0.000 1.089 214 A CA 1.193 53.272 52.037 0.071 0.000 0.794 214 A CB 0.470 19.536 19.000 0.111 0.000 1.029 214 A HN 1.798 nan 8.150 nan 0.000 0.488 215 T N -0.744 113.811 114.554 0.002 0.000 2.924 215 T HA 0.704 5.054 4.350 0.001 0.000 0.291 215 T C -0.498 174.172 174.700 -0.050 0.000 1.045 215 T CA -0.572 61.514 62.100 -0.023 0.000 1.015 215 T CB 1.273 70.131 68.868 -0.017 0.000 1.103 215 T HN 0.953 nan 8.240 nan 0.000 0.496 216 I N 1.050 121.593 120.570 -0.045 0.000 2.610 216 I HA 0.620 4.790 4.170 0.001 0.000 0.289 216 I C -1.089 175.049 176.117 0.035 0.000 1.163 216 I CA -1.100 60.166 61.300 -0.057 0.000 1.044 216 I CB 1.529 39.449 38.000 -0.134 0.000 1.251 216 I HN 1.049 nan 8.210 nan 0.000 0.424 217 A N 6.529 129.343 122.820 -0.010 0.000 2.252 217 A HA 0.724 5.045 4.320 0.001 0.000 0.309 217 A C -0.855 176.709 177.584 -0.033 0.000 1.285 217 A CA 0.003 52.023 52.037 -0.028 0.000 0.900 217 A CB -0.154 18.786 19.000 -0.099 0.000 1.157 217 A HN 0.971 nan 8.150 nan 0.000 0.536 218 H N -0.334 118.621 119.070 -0.192 0.000 2.981 218 H HA 0.830 5.386 4.556 0.001 0.000 0.327 218 H C -1.182 174.046 175.328 -0.168 0.000 1.342 218 H CA -1.049 54.869 56.048 -0.216 0.000 1.123 218 H CB 1.295 30.968 29.762 -0.150 0.000 1.851 218 H HN 0.386 nan 8.280 nan 0.000 0.531 219 K N 1.318 121.571 120.400 -0.244 0.000 2.541 219 K HA 0.348 4.669 4.320 0.001 0.000 0.250 219 K C -0.863 175.710 176.600 -0.045 0.000 0.950 219 K CA -0.129 56.038 56.287 -0.200 0.000 0.805 219 K CB 1.760 34.211 32.500 -0.082 0.000 1.166 219 K HN 0.937 nan 8.250 nan 0.000 0.430 220 T N -0.108 114.426 114.554 -0.034 0.000 2.847 220 T HA 0.807 5.158 4.350 0.001 0.000 0.279 220 T C 0.324 175.026 174.700 0.003 0.000 0.984 220 T CA -0.540 61.575 62.100 0.025 0.000 0.988 220 T CB 1.427 70.323 68.868 0.047 0.000 1.040 220 T HN 0.588 nan 8.240 nan 0.000 0.528 221 G N 0.075 108.875 108.800 0.002 0.000 2.753 221 G HA2 0.516 4.476 3.960 0.001 0.000 0.297 221 G HA3 0.516 4.476 3.960 0.001 0.000 0.297 221 G C -2.139 172.752 174.900 -0.016 0.000 1.430 221 G CA -0.638 44.460 45.100 -0.004 0.000 1.040 221 G HN 0.816 nan 8.290 nan 0.000 0.530 222 D N 1.289 121.677 120.400 -0.021 0.000 2.764 222 D HA 0.255 4.895 4.640 0.001 0.000 0.227 222 D C 0.476 176.744 176.300 -0.054 0.000 1.347 222 D CA -0.589 53.385 54.000 -0.044 0.000 0.953 222 D CB 1.357 42.133 40.800 -0.039 0.000 1.476 222 D HN 0.520 nan 8.370 nan 0.000 0.585 223 I N 1.280 121.798 120.570 -0.086 0.000 3.707 223 I HA 0.619 4.789 4.170 0.001 0.000 0.330 223 I C 1.106 177.052 176.117 -0.286 0.000 1.572 223 I CA -0.167 61.074 61.300 -0.099 0.000 1.104 223 I CB 0.579 38.559 38.000 -0.033 0.000 1.240 223 I HN 0.524 nan 8.210 nan 0.000 0.475 224 G N 3.585 112.124 108.800 -0.434 0.000 3.909 224 G HA2 -0.387 3.573 3.960 0.001 0.000 0.218 224 G HA3 -0.387 3.573 3.960 0.001 0.000 0.218 224 G C 0.866 175.370 174.900 -0.659 0.000 1.404 224 G CA 0.656 45.160 45.100 -0.995 0.000 0.905 224 G HN 0.647 nan 8.290 nan 0.000 0.589 225 I N -0.206 120.106 120.570 -0.429 0.000 3.578 225 I HA 0.554 4.725 4.170 0.001 0.000 0.295 225 I C 0.251 176.335 176.117 -0.055 0.000 1.280 225 I CA 0.148 61.361 61.300 -0.144 0.000 1.347 225 I CB 0.085 38.076 38.000 -0.015 0.000 1.051 225 I HN 0.164 nan 8.210 nan 0.000 0.460 226 V N 1.273 121.146 119.914 -0.069 0.000 2.808 226 V HA 0.528 4.648 4.120 0.001 0.000 0.308 226 V C -0.692 175.372 176.094 -0.048 0.000 1.099 226 V CA -0.746 61.547 62.300 -0.011 0.000 0.920 226 V CB 2.461 34.312 31.823 0.047 0.000 1.014 226 V HN 0.058 nan 8.190 nan 0.000 0.425 227 V N 2.812 122.699 119.914 -0.044 0.000 2.841 227 V HA 1.052 5.173 4.120 0.001 0.000 0.310 227 V C -0.050 176.007 176.094 -0.062 0.000 1.090 227 V CA 0.680 62.950 62.300 -0.050 0.000 0.930 227 V CB 1.892 33.687 31.823 -0.047 0.000 1.014 227 V HN 1.260 nan 8.190 nan 0.000 0.425 228 G N 3.486 112.254 108.800 -0.053 0.000 2.608 228 G HA2 0.635 4.596 3.960 0.001 0.000 0.291 228 G HA3 0.635 4.596 3.960 0.001 0.000 0.291 228 G C -2.273 172.608 174.900 -0.032 0.000 1.425 228 G CA -0.292 44.766 45.100 -0.070 0.000 0.787 228 G HN 0.833 nan 8.290 nan 0.000 0.484 229 D N -1.341 119.036 120.400 -0.037 0.000 2.706 229 D HA 0.698 5.338 4.640 0.001 0.000 0.225 229 D C -0.810 175.472 176.300 -0.031 0.000 1.241 229 D CA 0.396 54.400 54.000 0.007 0.000 0.784 229 D CB 2.061 42.877 40.800 0.026 0.000 1.521 229 D HN 1.080 nan 8.370 nan 0.000 0.461 230 A N 0.948 123.760 122.820 -0.013 0.000 2.547 230 A HA 0.918 5.239 4.320 0.001 0.000 0.297 230 A C -0.252 177.276 177.584 -0.093 0.000 1.056 230 A CA 0.168 52.167 52.037 -0.063 0.000 0.688 230 A CB 1.677 20.660 19.000 -0.028 0.000 1.282 230 A HN 0.905 nan 8.150 nan 0.000 0.400 231 G N -0.125 108.601 108.800 -0.123 0.000 2.348 231 G HA2 0.558 4.518 3.960 0.001 0.000 0.296 231 G HA3 0.558 4.518 3.960 0.001 0.000 0.296 231 G C -1.479 173.336 174.900 -0.141 0.000 1.258 231 G CA -0.136 44.864 45.100 -0.168 0.000 0.868 231 G HN 1.124 nan 8.290 nan 0.000 0.488 232 M N 0.927 120.435 119.600 -0.152 0.000 2.311 232 M HA 0.685 5.165 4.480 0.001 0.000 0.325 232 M C -1.325 174.850 176.300 -0.209 0.000 1.061 232 M CA -0.753 54.456 55.300 -0.153 0.000 0.957 232 M CB 1.977 34.513 32.600 -0.107 0.000 1.646 232 M HN 0.320 nan 8.290 nan 0.000 0.434 233 V N 4.206 123.896 119.914 -0.374 0.000 2.459 233 V HA 0.437 4.557 4.120 0.001 0.000 0.295 233 V C -0.739 175.182 176.094 -0.287 0.000 1.029 233 V CA -0.767 61.282 62.300 -0.419 0.000 0.874 233 V CB 1.871 33.175 31.823 -0.865 0.000 0.985 233 V HN 0.752 nan 8.190 nan 0.000 0.438 234 D N 5.351 125.677 120.400 -0.124 0.000 2.256 234 D HA 0.489 5.130 4.640 0.001 0.000 0.240 234 D C -0.325 175.996 176.300 0.035 0.000 1.062 234 D CA -0.226 53.748 54.000 -0.044 0.000 0.832 234 D CB 1.991 42.773 40.800 -0.031 0.000 1.135 234 D HN 0.390 nan 8.370 nan 0.000 0.484 235 M N 2.303 121.946 119.600 0.071 0.000 2.314 235 M HA 0.213 4.694 4.480 0.001 0.000 0.342 235 M C -1.470 174.879 176.300 0.081 0.000 1.171 235 M CA -1.812 53.567 55.300 0.132 0.000 1.098 235 M CB 1.353 34.001 32.600 0.078 0.000 1.559 235 M HN -0.005 nan 8.290 nan 0.000 0.459 236 P HA -0.157 nan 4.420 nan 0.000 0.219 236 P C 0.506 177.826 177.300 0.034 0.000 1.146 236 P CA 1.348 64.486 63.100 0.064 0.000 0.808 236 P CB -0.325 31.422 31.700 0.079 0.000 0.779 237 N N -0.862 117.852 118.700 0.023 0.000 2.550 237 N HA -0.007 4.734 4.740 0.001 0.000 0.186 237 N C 1.316 176.817 175.510 -0.014 0.000 1.110 237 N CA 1.266 54.314 53.050 -0.003 0.000 0.912 237 N CB -1.123 37.351 38.487 -0.022 0.000 0.968 237 N HN 0.231 nan 8.380 nan 0.000 0.448 238 G N -1.314 107.481 108.800 -0.008 0.000 2.194 238 G HA2 -0.282 3.679 3.960 0.001 0.000 0.236 238 G HA3 -0.282 3.679 3.960 0.001 0.000 0.236 238 G C -0.245 174.638 174.900 -0.029 0.000 0.987 238 G CA 0.097 45.188 45.100 -0.016 0.000 0.635 238 G HN 0.504 nan 8.290 nan 0.000 0.520 239 Q N -0.181 119.596 119.800 -0.037 0.000 2.368 239 Q HA 0.604 4.945 4.340 0.001 0.000 0.237 239 Q C 0.417 176.404 176.000 -0.022 0.000 0.987 239 Q CA -0.119 55.648 55.803 -0.061 0.000 0.896 239 Q CB 0.961 29.632 28.738 -0.112 0.000 1.241 239 Q HN 0.454 nan 8.270 nan 0.000 0.485 240 R N 1.229 121.709 120.500 -0.033 0.000 2.686 240 R HA 0.453 4.793 4.340 0.001 0.000 0.283 240 R C -1.890 174.443 176.300 0.055 0.000 0.978 240 R CA -0.505 55.589 56.100 -0.011 0.000 0.897 240 R CB 1.201 31.484 30.300 -0.028 0.000 1.192 240 R HN 0.707 nan 8.270 nan 0.000 0.457 241 Y N 0.850 121.147 120.300 -0.006 0.000 2.562 241 Y HA 0.585 5.136 4.550 0.000 0.000 0.345 241 Y C -1.075 174.899 175.900 0.123 0.000 1.045 241 Y CA -1.310 56.817 58.100 0.045 0.000 1.028 241 Y CB 1.126 39.678 38.460 0.154 0.000 1.297 241 Y HN 0.310 nan 8.280 nan 0.000 0.463 242 V N 0.345 120.453 119.914 0.324 0.000 2.617 242 V HA 1.019 5.139 4.120 0.001 0.000 0.298 242 V C -0.215 176.025 176.094 0.243 0.000 1.048 242 V CA -0.315 62.114 62.300 0.216 0.000 0.964 242 V CB 0.767 32.727 31.823 0.229 0.000 1.004 242 V HN 1.484 nan 8.190 nan 0.000 0.466 243 A N 2.894 125.713 122.820 -0.002 0.000 2.520 243 A HA 1.026 5.347 4.320 0.001 0.000 0.298 243 A C -0.391 176.970 177.584 -0.371 0.000 1.051 243 A CA -0.179 51.602 52.037 -0.428 0.000 0.690 243 A CB 1.705 20.530 19.000 -0.291 0.000 1.281 243 A HN 2.510 nan 8.150 nan 0.000 0.402 244 A N 1.602 124.118 122.820 -0.508 0.000 2.547 244 A HA 0.835 5.156 4.320 0.001 0.000 0.297 244 A C -0.983 176.447 177.584 -0.256 0.000 1.056 244 A CA -0.115 51.771 52.037 -0.251 0.000 0.688 244 A CB 1.366 20.319 19.000 -0.078 0.000 1.282 244 A HN 1.779 nan 8.150 nan 0.000 0.400 245 M N 3.119 122.613 119.600 -0.176 0.000 2.322 245 M HA 0.637 5.117 4.480 0.001 0.000 0.285 245 M C -2.124 174.053 176.300 -0.206 0.000 1.119 245 M CA -0.456 54.756 55.300 -0.147 0.000 0.953 245 M CB 1.730 34.306 32.600 -0.039 0.000 1.701 245 M HN 0.675 nan 8.290 nan 0.000 0.479 246 M N 4.602 123.975 119.600 -0.378 0.000 2.395 246 M HA 0.667 5.147 4.480 0.001 0.000 0.307 246 M C -1.364 174.641 176.300 -0.492 0.000 1.091 246 M CA -0.806 54.171 55.300 -0.538 0.000 0.919 246 M CB 1.871 33.853 32.600 -1.029 0.000 1.662 246 M HN 0.482 nan 8.290 nan 0.000 0.440 247 V N 2.754 122.534 119.914 -0.223 0.000 2.577 247 V HA 0.439 4.560 4.120 0.001 0.000 0.303 247 V C -0.186 175.941 176.094 0.055 0.000 1.042 247 V CA -1.057 61.215 62.300 -0.046 0.000 0.872 247 V CB 2.368 34.178 31.823 -0.021 0.000 0.998 247 V HN 0.720 nan 8.190 nan 0.000 0.423 248 K N 4.890 125.393 120.400 0.172 0.000 2.205 248 K HA 0.786 5.107 4.320 0.001 0.000 0.279 248 K C -0.205 176.445 176.600 0.083 0.000 1.027 248 K CA -0.641 55.734 56.287 0.146 0.000 0.932 248 K CB 1.477 34.088 32.500 0.185 0.000 1.032 248 K HN 0.859 nan 8.250 nan 0.000 0.466 249 R N 1.135 121.664 120.500 0.048 0.000 2.692 249 R HA 0.410 4.750 4.340 0.001 0.000 0.269 249 R C -3.213 173.107 176.300 0.034 0.000 1.030 249 R CA -2.013 54.107 56.100 0.033 0.000 0.882 249 R CB 0.408 30.715 30.300 0.012 0.000 1.250 249 R HN 0.234 nan 8.270 nan 0.000 0.465 250 P HA -0.079 nan 4.420 nan 0.000 0.267 250 P C -1.036 176.318 177.300 0.090 0.000 1.200 250 P CA -0.042 63.103 63.100 0.076 0.000 0.772 250 P CB 0.143 31.885 31.700 0.069 0.000 0.855 251 Y N 3.564 123.878 120.300 0.024 0.000 2.852 251 Y HA -0.199 4.351 4.550 -0.001 0.000 0.343 251 Y C 1.152 177.064 175.900 0.020 0.000 1.280 251 Y CA 1.286 59.399 58.100 0.023 0.000 1.604 251 Y CB -0.751 37.721 38.460 0.020 0.000 1.216 251 Y HN 0.450 nan 8.280 nan 0.000 0.541 252 N N 1.863 120.530 118.700 -0.054 0.000 2.708 252 N HA -0.291 4.449 4.740 0.001 0.000 0.251 252 N C -0.880 174.655 175.510 0.041 0.000 1.123 252 N CA 1.290 54.352 53.050 0.021 0.000 0.739 252 N CB -1.229 37.354 38.487 0.160 0.000 1.113 252 N HN 0.666 nan 8.380 nan 0.000 0.561 253 D N 0.977 121.395 120.400 0.030 0.000 2.401 253 D HA 0.056 4.696 4.640 0.001 0.000 0.254 253 D C -0.837 175.473 176.300 0.016 0.000 1.192 253 D CA -1.326 52.693 54.000 0.032 0.000 0.885 253 D CB 0.937 41.756 40.800 0.031 0.000 1.147 253 D HN 0.161 nan 8.370 nan 0.000 0.478 254 P HA -0.108 nan 4.420 nan 0.000 0.222 254 P C 1.105 178.409 177.300 0.007 0.000 1.147 254 P CA 0.668 63.774 63.100 0.011 0.000 0.790 254 P CB 0.391 32.098 31.700 0.013 0.000 0.780 255 R N -0.062 120.444 120.500 0.010 0.000 2.127 255 R HA -0.076 4.264 4.340 0.001 0.000 0.238 255 R C 2.683 178.987 176.300 0.007 0.000 1.134 255 R CA 1.664 57.770 56.100 0.009 0.000 0.975 255 R CB -1.281 29.027 30.300 0.013 0.000 0.865 255 R HN 0.261 nan 8.270 nan 0.000 0.447 256 G N 0.265 109.068 108.800 0.005 0.000 2.421 256 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 256 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 256 G C 1.492 176.389 174.900 -0.005 0.000 1.171 256 G CA 0.989 46.090 45.100 0.001 0.000 0.775 256 G HN 0.462 nan 8.290 nan 0.000 0.543 257 S N 0.887 116.583 115.700 -0.007 0.000 2.368 257 S HA -0.103 4.368 4.470 0.001 0.000 0.224 257 S C 2.056 176.653 174.600 -0.006 0.000 1.029 257 S CA 1.723 59.918 58.200 -0.008 0.000 0.988 257 S CB -0.283 62.912 63.200 -0.008 0.000 0.838 257 S HN 0.360 nan 8.310 nan 0.000 0.462 258 E N 1.531 121.729 120.200 -0.004 0.000 2.118 258 E HA -0.108 4.242 4.350 0.001 0.000 0.195 258 E C 1.836 178.433 176.600 -0.004 0.000 0.992 258 E CA 0.944 57.341 56.400 -0.005 0.000 0.804 258 E CB -0.689 29.009 29.700 -0.004 0.000 0.741 258 E HN 0.452 nan 8.360 nan 0.000 0.458 259 L N 0.269 121.492 121.223 -0.000 0.000 2.046 259 L HA -0.092 4.248 4.340 0.001 0.000 0.208 259 L C 2.207 179.082 176.870 0.008 0.000 1.077 259 L CA 1.663 56.504 54.840 0.003 0.000 0.747 259 L CB -0.465 41.599 42.059 0.008 0.000 0.896 259 L HN 0.273 nan 8.230 nan 0.000 0.432 260 I N -0.931 119.645 120.570 0.010 0.000 2.179 260 I HA -0.322 3.848 4.170 0.001 0.000 0.242 260 I C 2.620 178.752 176.117 0.026 0.000 1.088 260 I CA 1.288 62.603 61.300 0.024 0.000 1.357 260 I CB -0.356 37.649 38.000 0.009 0.000 1.051 260 I HN 0.229 nan 8.210 nan 0.000 0.409 261 R N 0.358 120.860 120.500 0.003 0.000 2.091 261 R HA -0.202 4.138 4.340 0.001 0.000 0.238 261 R C 2.355 178.646 176.300 -0.015 0.000 1.136 261 R CA 1.464 57.559 56.100 -0.009 0.000 0.959 261 R CB -0.348 29.941 30.300 -0.019 0.000 0.856 261 R HN 0.501 nan 8.270 nan 0.000 0.437 262 Q N -0.016 119.773 119.800 -0.017 0.000 2.046 262 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 262 Q C 2.266 178.236 176.000 -0.050 0.000 0.975 262 Q CA 1.482 57.266 55.803 -0.032 0.000 0.836 262 Q CB 0.002 28.724 28.738 -0.027 0.000 0.896 262 Q HN 0.187 nan 8.270 nan 0.000 0.428 263 V N 0.426 120.319 119.914 -0.035 0.000 2.343 263 V HA -0.250 3.870 4.120 0.001 0.000 0.247 263 V C 2.384 178.401 176.094 -0.127 0.000 1.051 263 V CA 1.818 64.072 62.300 -0.077 0.000 1.036 263 V CB -0.563 31.256 31.823 -0.006 0.000 0.654 263 V HN 0.353 nan 8.190 nan 0.000 0.451 264 S N -0.320 115.386 115.700 0.009 0.000 2.365 264 S HA -0.305 4.166 4.470 0.001 0.000 0.225 264 S C 2.238 176.825 174.600 -0.023 0.000 1.039 264 S CA 2.274 60.513 58.200 0.064 0.000 1.033 264 S CB -0.321 62.942 63.200 0.105 0.000 0.887 264 S HN 0.564 nan 8.310 nan 0.000 0.447 265 R N -0.157 120.317 120.500 -0.043 0.000 2.081 265 R HA -0.010 4.330 4.340 0.001 0.000 0.235 265 R C 2.511 178.761 176.300 -0.083 0.000 1.131 265 R CA 1.815 57.890 56.100 -0.042 0.000 0.960 265 R CB -0.302 29.969 30.300 -0.049 0.000 0.856 265 R HN 0.474 nan 8.270 nan 0.000 0.436 266 M N -0.299 119.210 119.600 -0.151 0.000 2.108 266 M HA -0.180 4.300 4.480 0.001 0.000 0.261 266 M C 2.204 178.296 176.300 -0.348 0.000 1.066 266 M CA 1.515 56.691 55.300 -0.208 0.000 1.107 266 M CB -0.086 32.389 32.600 -0.208 0.000 1.356 266 M HN 0.036 nan 8.290 nan 0.000 0.406 267 V N -1.005 118.592 119.914 -0.528 0.000 2.307 267 V HA -0.272 3.848 4.120 0.001 0.000 0.245 267 V C 2.111 177.673 176.094 -0.888 0.000 1.045 267 V CA 1.805 63.545 62.300 -0.934 0.000 1.024 267 V CB -0.866 30.134 31.823 -1.371 0.000 0.651 267 V HN 0.406 nan 8.190 nan 0.000 0.449 268 Y N 1.057 121.050 120.300 -0.512 0.000 2.165 268 Y HA -0.284 4.267 4.550 0.001 0.000 0.286 268 Y C 2.668 178.462 175.900 -0.176 0.000 1.155 268 Y CA 2.062 60.026 58.100 -0.227 0.000 1.164 268 Y CB -0.169 38.289 38.460 -0.003 0.000 0.978 268 Y HN 0.304 nan 8.280 nan 0.000 0.513 269 Q N -0.586 119.212 119.800 -0.004 0.000 2.119 269 Q HA -0.118 4.223 4.340 0.001 0.000 0.201 269 Q C 2.502 178.429 176.000 -0.121 0.000 0.972 269 Q CA 1.064 56.863 55.803 -0.007 0.000 0.847 269 Q CB -0.287 28.456 28.738 0.009 0.000 0.903 269 Q HN 0.594 nan 8.270 nan 0.000 0.433 270 A N 0.621 123.304 122.820 -0.230 0.000 1.902 270 A HA -0.160 4.160 4.320 0.001 0.000 0.217 270 A C 1.681 179.212 177.584 -0.090 0.000 1.181 270 A CA 1.116 53.032 52.037 -0.203 0.000 0.623 270 A CB -0.546 18.266 19.000 -0.314 0.000 0.818 270 A HN 0.263 nan 8.150 nan 0.000 0.443 271 F N 0.324 120.096 119.950 -0.297 0.000 2.186 271 F HA -0.041 4.487 4.527 0.002 0.000 0.299 271 F C 2.342 177.975 175.800 -0.279 0.000 1.090 271 F CA 0.804 58.613 58.000 -0.319 0.000 1.307 271 F CB -1.044 37.692 39.000 -0.441 0.000 1.019 271 F HN 0.365 nan 8.300 nan 0.000 0.489 272 E N 0.344 120.469 120.200 -0.125 0.000 2.058 272 E HA -0.222 4.128 4.350 0.001 0.000 0.194 272 E C 2.185 178.753 176.600 -0.054 0.000 0.997 272 E CA 1.252 57.583 56.400 -0.116 0.000 0.801 272 E CB -0.117 29.530 29.700 -0.088 0.000 0.746 272 E HN 0.366 nan 8.360 nan 0.000 0.450 273 K N 0.145 120.519 120.400 -0.044 0.000 2.097 273 K HA -0.091 4.230 4.320 0.001 0.000 0.206 273 K C 1.234 177.816 176.600 -0.030 0.000 1.049 273 K CA 0.688 56.955 56.287 -0.033 0.000 0.933 273 K CB -0.084 32.394 32.500 -0.036 0.000 0.717 273 K HN 0.071 nan 8.250 nan 0.000 0.442 274 L N 0.000 121.207 121.223 -0.027 0.000 2.949 274 L HA 0.000 4.340 4.340 0.001 0.000 0.249 274 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 274 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502