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 1yg8_1_B DATA FIRST_RESID 15 DATA SEQUENCE RSFDIYSRLL KERVIFLTGQ VEDHMANLIV AQMLFLEAEN PEKDIYLYIN DATA SEQUENCE SPGGVITAGM SIYDTMQFIK PDVSTICMGQ AASMGAFLLT AGAKGKRFCL DATA SEQUENCE PNSRVMIHQP LGGYQGQATD IEIHAREILK VKGRMNELMA LHTGQSLEQI DATA SEQUENCE ERDTERDRFL SAPEAVEYGL VDSILTHRN 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.339 176.300 0.064 0.000 0.893 15 R CA 0.000 56.124 56.100 0.040 0.000 0.921 15 R CB 0.000 30.315 30.300 0.025 0.000 0.687 16 S N 0.120 115.880 115.700 0.101 0.000 3.029 16 S HA 0.263 4.722 4.470 -0.017 0.000 0.244 16 S C 0.121 174.792 174.600 0.118 0.000 0.814 16 S CA -0.341 57.904 58.200 0.076 0.000 1.148 16 S CB -0.414 62.804 63.200 0.030 0.000 1.253 16 S HN 0.235 nan 8.310 nan 0.000 0.555 17 F N 2.921 122.861 119.950 -0.017 0.000 2.085 17 F HA -0.013 4.517 4.527 0.005 0.000 0.299 17 F C 0.859 176.646 175.800 -0.020 0.000 1.096 17 F CA 2.171 60.162 58.000 -0.015 0.000 1.227 17 F CB 0.187 39.184 39.000 -0.005 0.000 0.983 17 F HN 0.397 nan 8.300 nan 0.000 0.482 18 D N -0.878 119.561 120.400 0.064 0.000 2.476 18 D HA 0.128 4.758 4.640 -0.017 0.000 0.251 18 D C 0.806 177.093 176.300 -0.021 0.000 1.291 18 D CA -0.336 53.643 54.000 -0.035 0.000 0.939 18 D CB 0.499 41.300 40.800 0.001 0.000 1.221 18 D HN 0.084 nan 8.370 nan 0.000 0.567 19 I N 3.936 124.428 120.570 -0.131 0.000 2.185 19 I HA -0.292 3.868 4.170 -0.017 0.000 0.246 19 I C 1.108 177.125 176.117 -0.167 0.000 1.088 19 I CA 1.781 62.955 61.300 -0.211 0.000 1.347 19 I CB -0.123 37.629 38.000 -0.414 0.000 1.041 19 I HN 0.473 nan 8.210 nan 0.000 0.415 20 Y N 0.034 120.349 120.300 0.024 0.000 2.314 20 Y HA -0.114 4.426 4.550 -0.017 0.000 0.293 20 Y C 2.759 178.729 175.900 0.117 0.000 1.129 20 Y CA 1.292 59.446 58.100 0.090 0.000 1.201 20 Y CB -0.957 37.540 38.460 0.061 0.000 0.999 20 Y HN 0.153 nan 8.280 nan 0.000 0.541 21 S N -0.500 115.322 115.700 0.203 0.000 2.371 21 S HA -0.131 4.329 4.470 -0.017 0.000 0.224 21 S C 2.050 176.734 174.600 0.139 0.000 1.029 21 S CA 0.948 59.237 58.200 0.147 0.000 0.978 21 S CB -0.174 63.088 63.200 0.104 0.000 0.833 21 S HN 0.226 nan 8.310 nan 0.000 0.466 22 R N 1.632 122.201 120.500 0.115 0.000 2.091 22 R HA 0.085 4.415 4.340 -0.017 0.000 0.238 22 R C 1.846 178.221 176.300 0.126 0.000 1.136 22 R CA 1.322 57.483 56.100 0.101 0.000 0.959 22 R CB -0.787 29.552 30.300 0.066 0.000 0.856 22 R HN 0.378 nan 8.270 nan 0.000 0.437 23 L N 0.061 121.382 121.223 0.164 0.000 2.478 23 L HA -0.034 4.296 4.340 -0.017 0.000 0.223 23 L C 1.682 178.684 176.870 0.221 0.000 1.140 23 L CA 0.061 55.027 54.840 0.211 0.000 0.842 23 L CB -0.190 42.066 42.059 0.329 0.000 0.953 23 L HN 0.220 nan 8.230 nan 0.000 0.452 24 L N -0.384 120.970 121.223 0.219 0.000 2.313 24 L HA -0.106 4.224 4.340 -0.017 0.000 0.214 24 L C 2.218 179.213 176.870 0.209 0.000 1.119 24 L CA 1.546 56.515 54.840 0.215 0.000 0.809 24 L CB -0.393 41.787 42.059 0.200 0.000 0.933 24 L HN 0.052 nan 8.230 nan 0.000 0.449 25 K N -0.523 119.984 120.400 0.178 0.000 2.288 25 K HA -0.047 4.263 4.320 -0.017 0.000 0.201 25 K C 0.974 177.656 176.600 0.136 0.000 1.048 25 K CA 0.690 57.072 56.287 0.158 0.000 0.956 25 K CB 0.143 32.719 32.500 0.126 0.000 0.746 25 K HN 0.279 nan 8.250 nan 0.000 0.461 26 E N 0.524 120.809 120.200 0.141 0.000 2.437 26 E HA 0.043 4.382 4.350 -0.017 0.000 0.189 26 E C -0.309 176.400 176.600 0.182 0.000 1.054 26 E CA 0.000 56.480 56.400 0.134 0.000 0.874 26 E CB 0.233 29.999 29.700 0.111 0.000 1.011 26 E HN 0.163 nan 8.360 nan 0.000 0.474 27 R N -0.616 119.993 120.500 0.181 0.000 3.651 27 R HA -0.128 4.202 4.340 -0.017 0.000 0.292 27 R C -0.559 175.870 176.300 0.215 0.000 1.161 27 R CA 0.340 56.548 56.100 0.181 0.000 0.787 27 R CB -2.300 28.098 30.300 0.163 0.000 1.249 27 R HN -0.072 nan 8.270 nan 0.000 0.476 28 V N 2.086 122.113 119.914 0.187 0.000 2.370 28 V HA 0.508 4.617 4.120 -0.017 0.000 0.283 28 V C 0.541 176.647 176.094 0.020 0.000 1.023 28 V CA -0.407 61.964 62.300 0.117 0.000 0.857 28 V CB 1.769 33.645 31.823 0.090 0.000 0.985 28 V HN 0.141 nan 8.190 nan 0.000 0.443 29 I N 4.566 125.097 120.570 -0.065 0.000 2.646 29 I HA 0.552 4.712 4.170 -0.017 0.000 0.299 29 I C -1.132 174.872 176.117 -0.188 0.000 1.036 29 I CA -0.528 60.755 61.300 -0.029 0.000 1.074 29 I CB 2.261 40.286 38.000 0.042 0.000 1.258 29 I HN 0.393 nan 8.210 nan 0.000 0.430 30 F N 5.371 125.390 119.950 0.114 0.000 2.467 30 F HA 0.352 4.867 4.527 -0.019 0.000 0.336 30 F C -0.285 175.532 175.800 0.028 0.000 1.123 30 F CA -0.736 57.321 58.000 0.094 0.000 0.964 30 F CB 1.632 40.646 39.000 0.023 0.000 1.136 30 F HN 0.149 nan 8.300 nan 0.000 0.447 31 L N 4.566 125.924 121.223 0.226 0.000 2.314 31 L HA 0.471 4.801 4.340 -0.017 0.000 0.275 31 L C -0.679 176.278 176.870 0.144 0.000 1.068 31 L CA 0.195 55.118 54.840 0.137 0.000 0.894 31 L CB -0.304 41.821 42.059 0.110 0.000 1.275 31 L HN 0.569 nan 8.230 nan 0.000 0.432 32 T N 3.809 118.422 114.554 0.098 0.000 2.791 32 T HA 0.757 5.096 4.350 -0.017 0.000 0.288 32 T C 0.336 175.061 174.700 0.041 0.000 0.999 32 T CA 0.185 62.328 62.100 0.071 0.000 0.952 32 T CB 1.426 70.309 68.868 0.025 0.000 0.938 32 T HN 1.035 nan 8.240 nan 0.000 0.444 33 G N 2.968 111.796 108.800 0.047 0.000 2.545 33 G HA2 -0.163 3.786 3.960 -0.017 0.000 0.216 33 G HA3 -0.163 3.786 3.960 -0.017 0.000 0.216 33 G C -0.681 174.240 174.900 0.036 0.000 1.314 33 G CA -0.977 44.145 45.100 0.036 0.000 0.906 33 G HN 0.754 nan 8.290 nan 0.000 0.563 34 Q N -0.487 119.332 119.800 0.031 0.000 2.315 34 Q HA 0.348 4.678 4.340 -0.017 0.000 0.289 34 Q C 0.429 176.449 176.000 0.033 0.000 1.044 34 Q CA 0.109 55.931 55.803 0.031 0.000 0.920 34 Q CB 1.082 29.837 28.738 0.029 0.000 1.214 34 Q HN 0.533 nan 8.270 nan 0.000 0.392 35 V N 3.652 123.585 119.914 0.033 0.000 2.461 35 V HA 0.170 4.280 4.120 -0.017 0.000 0.275 35 V C -0.144 175.967 176.094 0.028 0.000 1.047 35 V CA -0.030 62.290 62.300 0.033 0.000 0.955 35 V CB 0.908 32.751 31.823 0.033 0.000 0.988 35 V HN 0.836 nan 8.190 nan 0.000 0.471 36 E N 1.817 122.035 120.200 0.030 0.000 2.407 36 E HA 0.393 4.733 4.350 -0.017 0.000 0.279 36 E C -0.166 176.440 176.600 0.011 0.000 1.012 36 E CA -0.783 55.632 56.400 0.026 0.000 0.800 36 E CB 0.829 30.556 29.700 0.045 0.000 1.276 36 E HN 0.189 nan 8.360 nan 0.000 0.452 37 D N 0.263 120.643 120.400 -0.033 0.000 2.200 37 D HA -0.233 4.397 4.640 -0.017 0.000 0.192 37 D C 1.132 177.332 176.300 -0.167 0.000 1.008 37 D CA 2.151 56.077 54.000 -0.122 0.000 0.872 37 D CB -0.184 40.487 40.800 -0.215 0.000 0.923 37 D HN 0.614 nan 8.370 nan 0.000 0.447 38 H N -0.853 118.222 119.070 0.008 0.000 2.372 38 H HA -0.017 4.529 4.556 -0.017 0.000 0.301 38 H C 2.127 177.458 175.328 0.005 0.000 1.065 38 H CA 1.525 57.577 56.048 0.006 0.000 1.364 38 H CB -0.051 29.713 29.762 0.002 0.000 1.406 38 H HN 0.180 nan 8.280 nan 0.000 0.521 39 M N -0.184 119.488 119.600 0.121 0.000 2.229 39 M HA 0.123 4.593 4.480 -0.017 0.000 0.264 39 M C 2.310 178.639 176.300 0.049 0.000 1.063 39 M CA 1.801 57.141 55.300 0.066 0.000 1.114 39 M CB -0.400 32.228 32.600 0.046 0.000 1.387 39 M HN 0.122 nan 8.290 nan 0.000 0.420 40 A N 0.652 123.496 122.820 0.039 0.000 1.898 40 A HA -0.135 4.174 4.320 -0.017 0.000 0.216 40 A C 2.171 179.770 177.584 0.024 0.000 1.181 40 A CA 2.037 54.093 52.037 0.030 0.000 0.620 40 A CB -1.218 17.793 19.000 0.018 0.000 0.819 40 A HN 0.658 nan 8.150 nan 0.000 0.442 41 N N -0.381 118.326 118.700 0.011 0.000 2.120 41 N HA -0.134 4.596 4.740 -0.017 0.000 0.188 41 N C 1.550 177.081 175.510 0.036 0.000 1.024 41 N CA 1.489 54.546 53.050 0.011 0.000 0.852 41 N CB -0.340 38.143 38.487 -0.007 0.000 1.003 41 N HN 0.313 nan 8.380 nan 0.000 0.424 42 L N 0.481 121.733 121.223 0.049 0.000 2.012 42 L HA -0.022 4.308 4.340 -0.017 0.000 0.210 42 L C 1.948 178.846 176.870 0.045 0.000 1.073 42 L CA 1.422 56.289 54.840 0.045 0.000 0.748 42 L CB -0.450 41.631 42.059 0.037 0.000 0.891 42 L HN 0.292 nan 8.230 nan 0.000 0.431 43 I N -1.968 118.630 120.570 0.046 0.000 2.226 43 I HA -0.295 3.864 4.170 -0.017 0.000 0.245 43 I C 2.330 178.480 176.117 0.055 0.000 1.100 43 I CA 1.037 62.368 61.300 0.052 0.000 1.374 43 I CB -0.359 37.672 38.000 0.051 0.000 1.057 43 I HN 0.069 nan 8.210 nan 0.000 0.413 44 V N 0.920 120.863 119.914 0.047 0.000 2.261 44 V HA -0.333 3.777 4.120 -0.017 0.000 0.246 44 V C 2.743 178.875 176.094 0.064 0.000 1.047 44 V CA 2.111 64.439 62.300 0.046 0.000 1.015 44 V CB -0.971 30.869 31.823 0.029 0.000 0.642 44 V HN 0.514 nan 8.190 nan 0.000 0.446 45 A N -0.924 121.934 122.820 0.063 0.000 1.892 45 A HA -0.360 3.950 4.320 -0.017 0.000 0.218 45 A C 2.132 179.792 177.584 0.127 0.000 1.188 45 A CA 2.422 54.508 52.037 0.082 0.000 0.631 45 A CB -0.600 18.435 19.000 0.058 0.000 0.822 45 A HN 0.668 nan 8.150 nan 0.000 0.447 46 Q N -1.222 118.644 119.800 0.111 0.000 2.084 46 Q HA -0.140 4.190 4.340 -0.017 0.000 0.202 46 Q C 2.257 178.367 176.000 0.183 0.000 0.978 46 Q CA 1.771 57.668 55.803 0.157 0.000 0.844 46 Q CB -0.267 28.542 28.738 0.118 0.000 0.898 46 Q HN 0.738 nan 8.270 nan 0.000 0.426 47 M N 0.120 119.790 119.600 0.116 0.000 2.086 47 M HA -0.186 4.284 4.480 -0.017 0.000 0.261 47 M C 2.113 178.466 176.300 0.088 0.000 1.067 47 M CA 1.408 56.757 55.300 0.082 0.000 1.116 47 M CB -0.222 32.407 32.600 0.048 0.000 1.348 47 M HN 0.225 nan 8.290 nan 0.000 0.407 48 L N -0.991 120.297 121.223 0.109 0.000 2.083 48 L HA -0.226 4.104 4.340 -0.017 0.000 0.209 48 L C 2.507 179.439 176.870 0.103 0.000 1.083 48 L CA 1.229 56.132 54.840 0.105 0.000 0.752 48 L CB -0.700 41.425 42.059 0.111 0.000 0.899 48 L HN 0.258 nan 8.230 nan 0.000 0.433 49 F N 0.683 120.655 119.950 0.037 0.000 2.102 49 F HA -0.227 4.289 4.527 -0.019 0.000 0.298 49 F C 2.196 178.015 175.800 0.032 0.000 1.105 49 F CA 1.520 59.541 58.000 0.036 0.000 1.239 49 F CB -0.249 38.776 39.000 0.041 0.000 0.991 49 F HN -0.127 nan 8.300 nan 0.000 0.474 50 L N 0.220 121.390 121.223 -0.089 0.000 2.131 50 L HA -0.193 4.137 4.340 -0.017 0.000 0.210 50 L C 2.576 179.338 176.870 -0.180 0.000 1.092 50 L CA 1.806 56.545 54.840 -0.167 0.000 0.759 50 L CB -0.749 41.324 42.059 0.024 0.000 0.903 50 L HN 0.333 nan 8.230 nan 0.000 0.435 51 E N 0.528 120.662 120.200 -0.112 0.000 2.047 51 E HA -0.238 4.102 4.350 -0.017 0.000 0.191 51 E C 2.199 178.724 176.600 -0.125 0.000 0.987 51 E CA 1.187 57.531 56.400 -0.094 0.000 0.799 51 E CB -0.003 29.671 29.700 -0.044 0.000 0.752 51 E HN 0.425 nan 8.360 nan 0.000 0.449 52 A N 1.380 124.110 122.820 -0.149 0.000 1.940 52 A HA -0.189 4.121 4.320 -0.017 0.000 0.219 52 A C 1.922 179.383 177.584 -0.205 0.000 1.176 52 A CA 1.472 53.420 52.037 -0.148 0.000 0.631 52 A CB -0.488 18.435 19.000 -0.128 0.000 0.814 52 A HN 0.337 nan 8.150 nan 0.000 0.446 53 E N -0.786 119.209 120.200 -0.341 0.000 2.516 53 E HA -0.060 4.280 4.350 -0.017 0.000 0.199 53 E C -0.509 175.994 176.600 -0.161 0.000 1.069 53 E CA 0.166 56.386 56.400 -0.300 0.000 0.876 53 E CB -0.014 29.408 29.700 -0.464 0.000 0.843 53 E HN 0.515 nan 8.360 nan 0.000 0.530 54 N N -0.740 117.881 118.700 -0.133 0.000 6.334 54 N HA -0.039 4.691 4.740 -0.017 0.000 0.126 54 N C -2.760 172.701 175.510 -0.082 0.000 1.087 54 N CA -0.360 52.638 53.050 -0.086 0.000 1.116 54 N CB 0.373 38.821 38.487 -0.065 0.000 1.481 54 N HN -0.179 nan 8.380 nan 0.000 1.167 55 P HA 0.077 nan 4.420 nan 0.000 0.252 55 P C 0.395 177.650 177.300 -0.074 0.000 1.265 55 P CA 0.743 63.795 63.100 -0.080 0.000 0.775 55 P CB 0.645 32.297 31.700 -0.081 0.000 1.128 56 E N -0.013 120.150 120.200 -0.062 0.000 2.306 56 E HA 0.124 4.464 4.350 -0.017 0.000 0.201 56 E C 0.527 177.097 176.600 -0.050 0.000 0.874 56 E CA 0.396 56.764 56.400 -0.053 0.000 0.972 56 E CB 0.064 29.740 29.700 -0.040 0.000 0.957 56 E HN 0.128 nan 8.360 nan 0.000 0.492 57 K N 1.807 122.182 120.400 -0.042 0.000 2.382 57 K HA 0.058 4.368 4.320 -0.017 0.000 0.275 57 K C -0.613 175.943 176.600 -0.073 0.000 1.009 57 K CA -0.200 56.070 56.287 -0.028 0.000 0.970 57 K CB 0.407 32.908 32.500 0.001 0.000 0.934 57 K HN 0.058 nan 8.250 nan 0.000 0.479 58 D N 1.862 122.204 120.400 -0.096 0.000 2.399 58 D HA 0.128 4.757 4.640 -0.017 0.000 0.241 58 D C 0.182 176.248 176.300 -0.391 0.000 1.133 58 D CA 0.175 54.018 54.000 -0.261 0.000 0.890 58 D CB 0.629 41.231 40.800 -0.330 0.000 1.201 58 D HN 0.258 nan 8.370 nan 0.000 0.432 59 I N 1.412 121.710 120.570 -0.454 0.000 2.460 59 I HA 0.213 4.373 4.170 -0.017 0.000 0.298 59 I C -0.692 175.045 176.117 -0.633 0.000 0.989 59 I CA -0.840 60.246 61.300 -0.357 0.000 1.173 59 I CB 0.992 38.890 38.000 -0.170 0.000 1.338 59 I HN 0.185 nan 8.210 nan 0.000 0.456 60 Y N 5.985 126.261 120.300 -0.040 0.000 2.334 60 Y HA 0.445 4.985 4.550 -0.018 0.000 0.336 60 Y C -0.443 175.382 175.900 -0.124 0.000 0.960 60 Y CA -0.750 57.296 58.100 -0.090 0.000 1.164 60 Y CB 1.484 39.895 38.460 -0.081 0.000 1.155 60 Y HN 0.302 nan 8.280 nan 0.000 0.478 61 L N 5.141 126.322 121.223 -0.070 0.000 2.294 61 L HA 0.492 4.821 4.340 -0.017 0.000 0.283 61 L C -1.548 175.275 176.870 -0.077 0.000 1.015 61 L CA -0.841 53.964 54.840 -0.059 0.000 0.831 61 L CB -0.071 41.961 42.059 -0.044 0.000 1.217 61 L HN 0.446 nan 8.230 nan 0.000 0.420 62 Y N 5.344 125.581 120.300 -0.105 0.000 2.304 62 Y HA 0.496 5.036 4.550 -0.017 0.000 0.328 62 Y C 0.163 176.113 175.900 0.082 0.000 1.123 62 Y CA 0.132 58.236 58.100 0.005 0.000 1.218 62 Y CB 1.055 39.533 38.460 0.031 0.000 1.207 62 Y HN 0.432 nan 8.280 nan 0.000 0.495 63 I N 3.576 124.278 120.570 0.219 0.000 2.436 63 I HA 0.261 4.421 4.170 -0.017 0.000 0.289 63 I C -0.488 175.731 176.117 0.171 0.000 1.010 63 I CA -0.645 60.753 61.300 0.164 0.000 1.098 63 I CB 1.497 39.549 38.000 0.087 0.000 1.266 63 I HN 0.547 nan 8.210 nan 0.000 0.434 64 N N 4.154 122.948 118.700 0.156 0.000 2.711 64 N HA 0.185 4.915 4.740 -0.017 0.000 0.263 64 N C -1.453 174.112 175.510 0.091 0.000 1.667 64 N CA -0.133 52.993 53.050 0.126 0.000 0.785 64 N CB 1.065 39.636 38.487 0.139 0.000 1.231 64 N HN 0.568 nan 8.380 nan 0.000 0.503 65 S N 1.009 116.753 115.700 0.073 0.000 2.542 65 S HA 0.661 5.121 4.470 -0.017 0.000 0.293 65 S C -2.126 172.496 174.600 0.036 0.000 1.089 65 S CA -1.473 56.759 58.200 0.054 0.000 0.961 65 S CB 1.755 64.987 63.200 0.054 0.000 1.062 65 S HN 0.247 nan 8.310 nan 0.000 0.483 66 P HA 0.305 nan 4.420 nan 0.000 0.239 66 P C 0.832 178.133 177.300 0.001 0.000 1.188 66 P CA 0.831 63.944 63.100 0.021 0.000 0.794 66 P CB 0.111 31.832 31.700 0.034 0.000 0.937 67 G N -1.350 107.455 108.800 0.009 0.000 2.265 67 G HA2 0.365 4.314 3.960 -0.017 0.000 0.246 67 G HA3 0.365 4.314 3.960 -0.017 0.000 0.246 67 G C -0.471 174.440 174.900 0.018 0.000 1.299 67 G CA -0.173 44.928 45.100 0.001 0.000 1.117 67 G HN 0.532 nan 8.290 nan 0.000 0.485 68 G N -2.559 106.252 108.800 0.018 0.000 2.350 68 G HA2 0.525 4.474 3.960 -0.017 0.000 0.276 68 G HA3 0.525 4.474 3.960 -0.017 0.000 0.276 68 G C -0.617 174.290 174.900 0.012 0.000 1.313 68 G CA 0.513 45.625 45.100 0.020 0.000 0.903 68 G HN 1.790 nan 8.290 nan 0.000 0.490 69 V N 1.714 121.633 119.914 0.008 0.000 2.599 69 V HA 0.135 4.245 4.120 -0.017 0.000 0.300 69 V C 1.902 177.986 176.094 -0.017 0.000 1.034 69 V CA 0.395 62.694 62.300 -0.002 0.000 1.115 69 V CB 0.860 32.683 31.823 -0.001 0.000 0.934 69 V HN 0.597 nan 8.190 nan 0.000 0.485 70 I N 3.493 124.040 120.570 -0.037 0.000 2.252 70 I HA -0.180 3.980 4.170 -0.017 0.000 0.245 70 I C 2.590 178.670 176.117 -0.062 0.000 1.102 70 I CA 1.759 63.014 61.300 -0.075 0.000 1.385 70 I CB -0.476 37.459 38.000 -0.110 0.000 1.064 70 I HN 0.940 nan 8.210 nan 0.000 0.414 71 T N -0.252 114.278 114.554 -0.041 0.000 2.759 71 T HA -0.150 4.189 4.350 -0.017 0.000 0.269 71 T C 1.990 176.682 174.700 -0.012 0.000 1.042 71 T CA 1.138 63.221 62.100 -0.028 0.000 1.140 71 T CB -0.527 68.328 68.868 -0.022 0.000 0.864 71 T HN 0.360 nan 8.240 nan 0.000 0.455 72 A N 1.793 124.605 122.820 -0.012 0.000 1.930 72 A HA 0.307 4.616 4.320 -0.017 0.000 0.217 72 A C 2.709 180.307 177.584 0.023 0.000 1.175 72 A CA 1.517 53.552 52.037 -0.003 0.000 0.627 72 A CB -1.535 17.461 19.000 -0.007 0.000 0.815 72 A HN 0.599 nan 8.150 nan 0.000 0.443 73 G N -0.673 108.141 108.800 0.024 0.000 2.433 73 G HA2 -0.182 3.767 3.960 -0.017 0.000 0.216 73 G HA3 -0.182 3.767 3.960 -0.017 0.000 0.216 73 G C 1.446 176.417 174.900 0.118 0.000 1.186 73 G CA 1.260 46.398 45.100 0.064 0.000 0.779 73 G HN 0.312 nan 8.290 nan 0.000 0.543 74 M N 2.225 121.865 119.600 0.067 0.000 2.267 74 M HA -0.090 4.380 4.480 -0.017 0.000 0.263 74 M C 2.823 179.223 176.300 0.167 0.000 1.063 74 M CA 1.520 56.899 55.300 0.132 0.000 1.090 74 M CB -1.281 31.336 32.600 0.027 0.000 1.392 74 M HN 0.451 nan 8.290 nan 0.000 0.422 75 S N -0.136 115.618 115.700 0.089 0.000 2.423 75 S HA -0.040 4.420 4.470 -0.017 0.000 0.231 75 S C 1.946 176.590 174.600 0.074 0.000 1.014 75 S CA 0.774 59.009 58.200 0.059 0.000 0.965 75 S CB -0.614 62.596 63.200 0.017 0.000 0.785 75 S HN 0.516 nan 8.310 nan 0.000 0.495 76 I N -0.172 120.460 120.570 0.104 0.000 2.400 76 I HA -0.020 4.140 4.170 -0.017 0.000 0.248 76 I C 2.485 178.667 176.117 0.108 0.000 1.109 76 I CA 1.246 62.602 61.300 0.093 0.000 1.425 76 I CB -0.495 37.563 38.000 0.096 0.000 1.094 76 I HN 0.275 nan 8.210 nan 0.000 0.425 77 Y N 2.275 122.626 120.300 0.085 0.000 2.128 77 Y HA -0.335 4.204 4.550 -0.017 0.000 0.284 77 Y C 2.145 178.095 175.900 0.083 0.000 1.154 77 Y CA 1.942 60.100 58.100 0.098 0.000 1.149 77 Y CB -0.292 38.324 38.460 0.259 0.000 0.976 77 Y HN 0.184 nan 8.280 nan 0.000 0.505 78 D N -1.073 119.373 120.400 0.077 0.000 2.178 78 D HA -0.119 4.511 4.640 -0.017 0.000 0.202 78 D C 2.080 178.370 176.300 -0.018 0.000 0.974 78 D CA 1.697 55.699 54.000 0.003 0.000 0.841 78 D CB -0.297 40.568 40.800 0.108 0.000 0.953 78 D HN 0.377 nan 8.370 nan 0.000 0.478 79 T N 0.509 115.062 114.554 -0.002 0.000 2.904 79 T HA -0.019 4.321 4.350 -0.017 0.000 0.267 79 T C 2.080 176.797 174.700 0.029 0.000 1.059 79 T CA 0.566 62.689 62.100 0.039 0.000 1.137 79 T CB 0.019 68.903 68.868 0.027 0.000 0.879 79 T HN 0.104 nan 8.240 nan 0.000 0.467 80 M N 0.714 120.273 119.600 -0.069 0.000 2.086 80 M HA -0.114 4.355 4.480 -0.017 0.000 0.261 80 M C 2.515 178.726 176.300 -0.148 0.000 1.067 80 M CA 1.353 56.579 55.300 -0.122 0.000 1.116 80 M CB -0.177 32.309 32.600 -0.190 0.000 1.348 80 M HN 0.085 nan 8.290 nan 0.000 0.407 81 Q N -0.770 118.895 119.800 -0.224 0.000 2.123 81 Q HA -0.084 4.245 4.340 -0.017 0.000 0.199 81 Q C 1.865 177.848 176.000 -0.028 0.000 0.966 81 Q CA 1.372 57.073 55.803 -0.170 0.000 0.845 81 Q CB -0.724 27.860 28.738 -0.257 0.000 0.907 81 Q HN 0.543 nan 8.270 nan 0.000 0.439 82 F N 2.126 122.005 119.950 -0.117 0.000 2.293 82 F HA 0.010 4.526 4.527 -0.018 0.000 0.300 82 F C 1.126 176.888 175.800 -0.063 0.000 1.086 82 F CA 0.002 57.959 58.000 -0.071 0.000 1.375 82 F CB 0.195 39.166 39.000 -0.048 0.000 1.045 82 F HN -0.018 nan 8.300 nan 0.000 0.516 83 I N -1.103 119.450 120.570 -0.029 0.000 2.662 83 I HA 0.157 4.317 4.170 -0.017 0.000 0.291 83 I C 1.083 177.090 176.117 -0.184 0.000 1.046 83 I CA -0.705 60.518 61.300 -0.129 0.000 1.361 83 I CB 1.127 39.122 38.000 -0.009 0.000 1.429 83 I HN -0.057 nan 8.210 nan 0.000 0.558 84 K N 2.013 122.298 120.400 -0.190 0.000 2.148 84 K HA 0.102 4.411 4.320 -0.017 0.000 0.204 84 K C -1.662 174.864 176.600 -0.123 0.000 1.050 84 K CA 0.644 56.835 56.287 -0.160 0.000 0.942 84 K CB -1.244 31.169 32.500 -0.145 0.000 0.724 84 K HN 0.545 nan 8.250 nan 0.000 0.446 85 P HA 0.062 nan 4.420 nan 0.000 0.277 85 P C -0.790 176.435 177.300 -0.125 0.000 1.240 85 P CA -0.179 62.854 63.100 -0.112 0.000 0.798 85 P CB 0.591 32.226 31.700 -0.108 0.000 0.979 86 D N 0.217 120.535 120.400 -0.137 0.000 2.341 86 D HA 0.166 4.796 4.640 -0.017 0.000 0.245 86 D C -0.399 175.783 176.300 -0.195 0.000 1.106 86 D CA 0.192 54.102 54.000 -0.150 0.000 0.905 86 D CB 0.675 41.391 40.800 -0.142 0.000 1.202 86 D HN -0.068 nan 8.370 nan 0.000 0.426 87 V N 2.027 121.830 119.914 -0.184 0.000 2.304 87 V HA 0.115 4.224 4.120 -0.017 0.000 0.278 87 V C 0.387 176.356 176.094 -0.208 0.000 1.018 87 V CA -0.645 61.532 62.300 -0.205 0.000 0.814 87 V CB 1.158 32.887 31.823 -0.156 0.000 1.021 87 V HN 0.503 nan 8.190 nan 0.000 0.440 88 S N 4.543 120.081 115.700 -0.270 0.000 2.528 88 S HA 0.409 4.869 4.470 -0.017 0.000 0.277 88 S C 0.337 174.869 174.600 -0.113 0.000 1.297 88 S CA -0.122 57.975 58.200 -0.172 0.000 1.052 88 S CB 0.662 63.797 63.200 -0.108 0.000 0.917 88 S HN 0.935 nan 8.310 nan 0.000 0.492 89 T N 3.432 117.921 114.554 -0.107 0.000 2.797 89 T HA 0.683 5.022 4.350 -0.017 0.000 0.279 89 T C -0.343 174.335 174.700 -0.037 0.000 0.991 89 T CA -0.816 61.230 62.100 -0.089 0.000 0.979 89 T CB 0.506 69.314 68.868 -0.101 0.000 0.943 89 T HN 0.566 nan 8.240 nan 0.000 0.444 90 I N 2.444 122.954 120.570 -0.100 0.000 2.466 90 I HA 0.397 4.556 4.170 -0.017 0.000 0.289 90 I C -0.171 175.947 176.117 0.001 0.000 1.026 90 I CA -1.024 60.222 61.300 -0.089 0.000 1.078 90 I CB 1.885 39.601 38.000 -0.474 0.000 1.249 90 I HN 0.784 nan 8.210 nan 0.000 0.429 91 C N 9.077 128.426 119.300 0.082 0.000 2.273 91 C HA 0.715 5.164 4.460 -0.017 0.000 0.328 91 C C 0.128 175.210 174.990 0.154 0.000 1.275 91 C CA -0.569 58.519 59.018 0.116 0.000 1.704 91 C CB -0.305 27.483 27.740 0.081 0.000 2.326 91 C HN 0.798 nan 8.230 nan 0.000 0.517 92 M N 6.421 126.136 119.600 0.192 0.000 2.253 92 M HA 0.670 5.139 4.480 -0.017 0.000 0.314 92 M C 0.640 177.016 176.300 0.126 0.000 1.019 92 M CA 0.376 55.779 55.300 0.171 0.000 0.932 92 M CB 1.461 34.194 32.600 0.221 0.000 1.606 92 M HN 1.001 nan 8.290 nan 0.000 0.430 93 G N 3.113 111.970 108.800 0.095 0.000 4.951 93 G HA2 -0.246 3.704 3.960 -0.017 0.000 0.295 93 G HA3 -0.246 3.704 3.960 -0.017 0.000 0.295 93 G C -0.365 174.582 174.900 0.079 0.000 1.540 93 G CA 0.529 45.676 45.100 0.079 0.000 1.044 93 G HN 1.168 nan 8.290 nan 0.000 0.731 94 Q N -0.824 119.024 119.800 0.080 0.000 2.462 94 Q HA 0.752 5.082 4.340 -0.017 0.000 0.285 94 Q C -0.959 175.075 176.000 0.055 0.000 1.035 94 Q CA -0.458 55.386 55.803 0.070 0.000 0.799 94 Q CB 2.120 30.903 28.738 0.075 0.000 1.452 94 Q HN 2.036 nan 8.270 nan 0.000 0.404 95 A N 0.782 123.619 122.820 0.028 0.000 2.768 95 A HA 0.755 5.065 4.320 -0.017 0.000 0.299 95 A C -1.060 176.498 177.584 -0.043 0.000 1.171 95 A CA -0.044 51.998 52.037 0.009 0.000 0.759 95 A CB 0.703 19.712 19.000 0.015 0.000 1.267 95 A HN 0.865 nan 8.150 nan 0.000 0.421 96 A N 1.331 124.114 122.820 -0.063 0.000 2.325 96 A HA 0.868 5.178 4.320 -0.017 0.000 0.333 96 A C 1.027 178.501 177.584 -0.183 0.000 1.155 96 A CA 0.425 52.370 52.037 -0.155 0.000 0.814 96 A CB 0.296 19.216 19.000 -0.134 0.000 1.206 96 A HN 1.965 nan 8.150 nan 0.000 0.482 97 S N 0.156 115.655 115.700 -0.335 0.000 4.138 97 S HA -0.363 4.096 4.470 -0.017 0.000 0.574 97 S C 1.507 176.031 174.600 -0.126 0.000 1.895 97 S CA 2.042 60.019 58.200 -0.372 0.000 4.239 97 S CB -1.292 61.669 63.200 -0.398 0.000 0.264 97 S HN 1.750 nan 8.310 nan 0.000 0.489 98 M N 3.152 122.709 119.600 -0.072 0.000 2.358 98 M HA 0.088 4.557 4.480 -0.017 0.000 0.264 98 M C 1.767 178.116 176.300 0.081 0.000 1.064 98 M CA 2.353 57.658 55.300 0.009 0.000 1.093 98 M CB -1.195 31.398 32.600 -0.012 0.000 1.401 98 M HN 0.575 nan 8.290 nan 0.000 0.440 99 G N -1.077 107.739 108.800 0.026 0.000 2.430 99 G HA2 0.075 4.025 3.960 -0.017 0.000 0.216 99 G HA3 0.075 4.025 3.960 -0.017 0.000 0.216 99 G C 1.469 176.388 174.900 0.031 0.000 1.146 99 G CA 0.611 45.733 45.100 0.037 0.000 0.793 99 G HN 0.630 nan 8.290 nan 0.000 0.537 100 A N 0.307 123.132 122.820 0.008 0.000 1.970 100 A HA 0.239 4.549 4.320 -0.017 0.000 0.216 100 A C 2.038 179.638 177.584 0.026 0.000 1.170 100 A CA 1.016 53.050 52.037 -0.005 0.000 0.645 100 A CB -0.420 18.549 19.000 -0.053 0.000 0.816 100 A HN 0.373 nan 8.150 nan 0.000 0.447 101 F N 0.461 120.365 119.950 -0.077 0.000 2.234 101 F HA -0.020 4.496 4.527 -0.017 0.000 0.299 101 F C 1.546 177.304 175.800 -0.071 0.000 1.087 101 F CA 1.348 59.299 58.000 -0.081 0.000 1.340 101 F CB -0.031 38.909 39.000 -0.101 0.000 1.031 101 F HN 0.110 nan 8.300 nan 0.000 0.500 102 L N -0.244 120.996 121.223 0.028 0.000 2.554 102 L HA -0.035 4.295 4.340 -0.017 0.000 0.226 102 L C 1.863 178.666 176.870 -0.112 0.000 1.137 102 L CA -0.004 54.819 54.840 -0.029 0.000 0.863 102 L CB -0.237 41.883 42.059 0.102 0.000 0.985 102 L HN 0.292 nan 8.230 nan 0.000 0.451 103 L N -1.066 120.092 121.223 -0.109 0.000 2.200 103 L HA -0.016 4.314 4.340 -0.017 0.000 0.200 103 L C 2.306 179.086 176.870 -0.151 0.000 1.072 103 L CA 1.750 56.532 54.840 -0.097 0.000 0.787 103 L CB -0.458 41.575 42.059 -0.044 0.000 0.957 103 L HN -0.017 nan 8.230 nan 0.000 0.459 104 T N -0.862 113.581 114.554 -0.184 0.000 3.072 104 T HA 0.033 4.373 4.350 -0.017 0.000 0.266 104 T C 1.543 176.039 174.700 -0.339 0.000 1.127 104 T CA 0.884 62.879 62.100 -0.175 0.000 1.107 104 T CB -0.220 68.584 68.868 -0.107 0.000 0.910 104 T HN 0.462 nan 8.240 nan 0.000 0.513 105 A N 0.195 122.703 122.820 -0.520 0.000 2.238 105 A HA 0.521 4.831 4.320 -0.017 0.000 0.208 105 A C 1.372 178.751 177.584 -0.343 0.000 1.177 105 A CA 0.306 51.915 52.037 -0.713 0.000 0.804 105 A CB -0.544 18.125 19.000 -0.552 0.000 0.823 105 A HN 0.548 nan 8.150 nan 0.000 0.482 106 G N -0.939 107.726 108.800 -0.225 0.000 2.651 106 G HA2 0.470 4.420 3.960 -0.017 0.000 0.260 106 G HA3 0.470 4.420 3.960 -0.017 0.000 0.260 106 G C 0.380 175.205 174.900 -0.125 0.000 1.216 106 G CA 0.032 45.030 45.100 -0.169 0.000 0.913 106 G HN 0.760 nan 8.290 nan 0.000 0.535 107 A N 0.120 122.865 122.820 -0.126 0.000 2.511 107 A HA 0.327 4.636 4.320 -0.017 0.000 0.242 107 A C 0.818 178.339 177.584 -0.106 0.000 1.069 107 A CA -0.034 51.944 52.037 -0.098 0.000 0.763 107 A CB 0.074 19.009 19.000 -0.108 0.000 1.001 107 A HN 0.675 nan 8.150 nan 0.000 0.498 108 K N 1.346 121.704 120.400 -0.071 0.000 2.472 108 K HA 0.281 4.591 4.320 -0.017 0.000 0.280 108 K C 1.323 177.860 176.600 -0.105 0.000 1.028 108 K CA 1.421 57.660 56.287 -0.080 0.000 1.045 108 K CB -0.111 32.357 32.500 -0.054 0.000 0.902 108 K HN 1.502 nan 8.250 nan 0.000 0.478 109 G N 3.669 112.383 108.800 -0.142 0.000 2.234 109 G HA2 -0.272 3.678 3.960 -0.017 0.000 0.235 109 G HA3 -0.272 3.678 3.960 -0.017 0.000 0.235 109 G C 0.408 175.149 174.900 -0.265 0.000 0.997 109 G CA 0.355 45.367 45.100 -0.147 0.000 0.623 109 G HN 0.645 nan 8.290 nan 0.000 0.514 110 K N 0.251 120.460 120.400 -0.318 0.000 2.537 110 K HA 0.280 4.590 4.320 -0.017 0.000 0.206 110 K C 0.513 176.729 176.600 -0.640 0.000 1.041 110 K CA -0.337 55.689 56.287 -0.435 0.000 1.090 110 K CB 0.676 33.075 32.500 -0.167 0.000 0.833 110 K HN 0.256 nan 8.250 nan 0.000 0.493 111 R N 0.650 120.731 120.500 -0.699 0.000 2.295 111 R HA 0.431 4.761 4.340 -0.017 0.000 0.324 111 R C -0.815 175.114 176.300 -0.620 0.000 0.968 111 R CA -0.343 55.464 56.100 -0.487 0.000 0.837 111 R CB 0.772 30.919 30.300 -0.255 0.000 1.133 111 R HN -0.078 nan 8.270 nan 0.000 0.450 112 F N 0.343 120.273 119.950 -0.033 0.000 2.631 112 F HA 0.593 5.110 4.527 -0.017 0.000 0.328 112 F C -0.012 175.778 175.800 -0.016 0.000 1.067 112 F CA -0.931 57.056 58.000 -0.022 0.000 0.969 112 F CB 1.794 40.776 39.000 -0.030 0.000 1.332 112 F HN 0.312 nan 8.300 nan 0.000 0.490 113 C N 1.494 120.934 119.300 0.234 0.000 2.797 113 C HA 0.658 5.108 4.460 -0.017 0.000 0.306 113 C C -0.543 174.508 174.990 0.102 0.000 1.207 113 C CA -0.951 58.146 59.018 0.131 0.000 1.507 113 C CB 1.669 29.468 27.740 0.098 0.000 2.028 113 C HN 0.572 nan 8.230 nan 0.000 0.475 114 L N 3.733 125.003 121.223 0.080 0.000 2.357 114 L HA 0.311 4.641 4.340 -0.017 0.000 0.273 114 L C -1.371 175.519 176.870 0.034 0.000 1.080 114 L CA -1.374 53.494 54.840 0.046 0.000 0.803 114 L CB 1.253 43.350 42.059 0.063 0.000 1.174 114 L HN 0.460 nan 8.230 nan 0.000 0.443 115 P HA -0.228 nan 4.420 nan 0.000 0.222 115 P C 0.001 177.315 177.300 0.024 0.000 1.155 115 P CA 1.718 64.822 63.100 0.008 0.000 0.890 115 P CB 0.103 31.791 31.700 -0.019 0.000 0.790 116 N N -2.488 116.228 118.700 0.027 0.000 2.282 116 N HA 0.076 4.805 4.740 -0.017 0.000 0.240 116 N C -0.541 174.998 175.510 0.048 0.000 1.182 116 N CA -0.145 52.926 53.050 0.035 0.000 0.874 116 N CB 0.010 38.513 38.487 0.027 0.000 1.126 116 N HN 0.094 nan 8.380 nan 0.000 0.516 117 S N 0.059 115.793 115.700 0.056 0.000 2.576 117 S HA 0.305 4.765 4.470 -0.017 0.000 0.276 117 S C 0.219 174.860 174.600 0.069 0.000 1.339 117 S CA -0.717 57.524 58.200 0.068 0.000 1.039 117 S CB 1.882 65.129 63.200 0.077 0.000 0.902 117 S HN 0.265 nan 8.310 nan 0.000 0.516 118 R N 0.903 121.451 120.500 0.079 0.000 2.778 118 R HA 0.731 5.061 4.340 -0.017 0.000 0.277 118 R C -1.702 174.644 176.300 0.076 0.000 0.977 118 R CA -0.750 55.411 56.100 0.102 0.000 0.950 118 R CB 1.496 31.883 30.300 0.146 0.000 1.165 118 R HN 0.627 nan 8.270 nan 0.000 0.474 119 V N 4.243 124.190 119.914 0.055 0.000 2.789 119 V HA 0.545 4.655 4.120 -0.017 0.000 0.311 119 V C -0.474 175.528 176.094 -0.152 0.000 1.073 119 V CA -0.794 61.485 62.300 -0.035 0.000 0.921 119 V CB 1.960 33.758 31.823 -0.042 0.000 1.009 119 V HN 0.782 nan 8.190 nan 0.000 0.426 120 M N 6.014 125.446 119.600 -0.281 0.000 2.324 120 M HA 0.691 5.160 4.480 -0.017 0.000 0.288 120 M C -1.770 174.281 176.300 -0.415 0.000 1.097 120 M CA -0.530 54.443 55.300 -0.545 0.000 0.928 120 M CB 2.063 34.104 32.600 -0.932 0.000 1.648 120 M HN 0.822 nan 8.290 nan 0.000 0.460 121 I N 1.128 121.477 120.570 -0.368 0.000 2.846 121 I HA 0.777 4.937 4.170 -0.017 0.000 0.307 121 I C -1.036 174.983 176.117 -0.163 0.000 1.053 121 I CA -0.447 60.691 61.300 -0.270 0.000 1.050 121 I CB 2.453 40.355 38.000 -0.164 0.000 1.239 121 I HN 0.947 nan 8.210 nan 0.000 0.439 122 H N 1.472 120.483 119.070 -0.098 0.000 2.888 122 H HA 0.342 4.887 4.556 -0.017 0.000 0.267 122 H C -1.859 173.438 175.328 -0.051 0.000 1.482 122 H CA -1.125 54.879 56.048 -0.073 0.000 1.165 122 H CB 1.100 30.814 29.762 -0.081 0.000 1.866 122 H HN 0.816 nan 8.280 nan 0.000 0.599 123 Q N 0.748 120.643 119.800 0.159 0.000 2.193 123 Q HA 0.550 4.880 4.340 -0.017 0.000 0.246 123 Q C -2.754 173.254 176.000 0.015 0.000 0.959 123 Q CA -1.915 53.923 55.803 0.058 0.000 0.904 123 Q CB 1.616 30.346 28.738 -0.013 0.000 1.238 123 Q HN 0.302 nan 8.270 nan 0.000 0.469 124 P HA 0.018 nan 4.420 nan 0.000 0.267 124 P C -1.073 176.185 177.300 -0.070 0.000 1.200 124 P CA 0.251 63.338 63.100 -0.023 0.000 0.772 124 P CB 0.410 32.087 31.700 -0.038 0.000 0.855 125 L N 1.552 122.742 121.223 -0.055 0.000 2.330 125 L HA 0.882 5.211 4.340 -0.017 0.000 0.271 125 L C 0.807 177.661 176.870 -0.027 0.000 1.013 125 L CA -0.282 54.520 54.840 -0.064 0.000 0.816 125 L CB 2.101 44.120 42.059 -0.066 0.000 1.287 125 L HN 0.548 nan 8.230 nan 0.000 0.435 126 G N -0.002 108.787 108.800 -0.018 0.000 2.550 126 G HA2 0.685 4.634 3.960 -0.017 0.000 0.293 126 G HA3 0.685 4.634 3.960 -0.017 0.000 0.293 126 G C -1.614 173.295 174.900 0.014 0.000 1.402 126 G CA -0.129 44.972 45.100 0.002 0.000 0.784 126 G HN 0.865 nan 8.290 nan 0.000 0.482 127 G N -1.727 107.095 108.800 0.036 0.000 2.732 127 G HA2 0.667 4.617 3.960 -0.017 0.000 0.296 127 G HA3 0.667 4.617 3.960 -0.017 0.000 0.296 127 G C -2.387 172.582 174.900 0.116 0.000 1.448 127 G CA -0.440 44.690 45.100 0.049 0.000 0.911 127 G HN 1.226 nan 8.290 nan 0.000 0.528 128 Y N -0.026 120.237 120.300 -0.062 0.000 2.638 128 Y HA 0.763 5.302 4.550 -0.017 0.000 0.335 128 Y C -0.953 174.907 175.900 -0.066 0.000 1.155 128 Y CA -0.846 57.197 58.100 -0.095 0.000 1.046 128 Y CB 2.552 40.950 38.460 -0.102 0.000 1.303 128 Y HN 0.732 nan 8.280 nan 0.000 0.460 129 Q N 2.453 121.613 119.800 -1.067 0.000 2.309 129 Q HA 0.643 4.973 4.340 -0.017 0.000 0.273 129 Q C -1.002 174.479 176.000 -0.867 0.000 1.040 129 Q CA -0.066 55.341 55.803 -0.659 0.000 0.834 129 Q CB 2.291 30.791 28.738 -0.397 0.000 1.345 129 Q HN 1.204 nan 8.270 nan 0.000 0.414 130 G N 1.870 110.465 108.800 -0.341 0.000 2.332 130 G HA2 -0.039 3.910 3.960 -0.017 0.000 0.265 130 G HA3 -0.039 3.910 3.960 -0.017 0.000 0.265 130 G C -1.488 173.429 174.900 0.029 0.000 1.329 130 G CA -0.946 44.066 45.100 -0.145 0.000 0.949 130 G HN 0.541 nan 8.290 nan 0.000 0.476 131 Q N 0.141 119.997 119.800 0.093 0.000 2.364 131 Q HA 0.438 4.768 4.340 -0.017 0.000 0.267 131 Q C 1.726 177.797 176.000 0.119 0.000 0.999 131 Q CA 0.252 56.108 55.803 0.088 0.000 0.886 131 Q CB 1.468 30.254 28.738 0.080 0.000 1.243 131 Q HN 1.013 nan 8.270 nan 0.000 0.415 132 A N 2.838 125.705 122.820 0.078 0.000 1.915 132 A HA -0.264 4.046 4.320 -0.017 0.000 0.220 132 A C 2.046 179.674 177.584 0.075 0.000 1.198 132 A CA 2.534 54.614 52.037 0.072 0.000 0.647 132 A CB -0.894 18.132 19.000 0.044 0.000 0.825 132 A HN 0.868 nan 8.150 nan 0.000 0.456 133 T N 0.133 114.725 114.554 0.063 0.000 2.665 133 T HA -0.158 4.182 4.350 -0.017 0.000 0.268 133 T C 1.530 176.261 174.700 0.051 0.000 1.035 133 T CA 1.645 63.771 62.100 0.044 0.000 1.151 133 T CB -0.468 68.421 68.868 0.035 0.000 0.862 133 T HN 0.541 nan 8.240 nan 0.000 0.438 134 D N 0.700 121.168 120.400 0.114 0.000 2.144 134 D HA 0.034 4.663 4.640 -0.017 0.000 0.200 134 D C 2.087 178.446 176.300 0.098 0.000 0.978 134 D CA 0.643 54.729 54.000 0.144 0.000 0.833 134 D CB -0.288 40.716 40.800 0.340 0.000 0.961 134 D HN 0.372 nan 8.370 nan 0.000 0.470 135 I N 1.100 121.798 120.570 0.214 0.000 2.361 135 I HA -0.233 3.927 4.170 -0.017 0.000 0.251 135 I C 2.477 178.626 176.117 0.053 0.000 1.133 135 I CA 1.021 62.441 61.300 0.200 0.000 1.413 135 I CB -0.078 38.052 38.000 0.217 0.000 1.073 135 I HN -0.012 nan 8.210 nan 0.000 0.424 136 E N 1.530 121.746 120.200 0.026 0.000 2.046 136 E HA -0.188 4.151 4.350 -0.017 0.000 0.190 136 E C 2.351 178.912 176.600 -0.065 0.000 0.982 136 E CA 1.061 57.454 56.400 -0.011 0.000 0.800 136 E CB -0.010 29.685 29.700 -0.009 0.000 0.756 136 E HN 0.415 nan 8.360 nan 0.000 0.449 137 I N 1.013 121.516 120.570 -0.111 0.000 2.194 137 I HA -0.313 3.847 4.170 -0.017 0.000 0.246 137 I C 2.305 178.236 176.117 -0.310 0.000 1.093 137 I CA 1.296 62.464 61.300 -0.220 0.000 1.355 137 I CB -0.369 37.450 38.000 -0.301 0.000 1.046 137 I HN 0.308 nan 8.210 nan 0.000 0.413 138 H N -0.127 118.779 119.070 -0.274 0.000 2.502 138 H HA 0.126 4.672 4.556 -0.017 0.000 0.283 138 H C 2.200 177.419 175.328 -0.181 0.000 1.015 138 H CA 1.151 57.011 56.048 -0.314 0.000 1.298 138 H CB 0.233 29.591 29.762 -0.673 0.000 1.411 138 H HN 0.362 nan 8.280 nan 0.000 0.556 139 A N 1.211 124.014 122.820 -0.028 0.000 1.935 139 A HA -0.073 4.237 4.320 -0.017 0.000 0.214 139 A C 2.382 179.949 177.584 -0.028 0.000 1.178 139 A CA 0.691 52.722 52.037 -0.010 0.000 0.640 139 A CB -0.233 18.770 19.000 0.006 0.000 0.825 139 A HN 0.258 nan 8.150 nan 0.000 0.447 140 R N -0.235 120.237 120.500 -0.046 0.000 2.235 140 R HA -0.117 4.213 4.340 -0.017 0.000 0.213 140 R C 1.602 177.867 176.300 -0.057 0.000 1.059 140 R CA 1.695 57.766 56.100 -0.049 0.000 0.997 140 R CB -0.081 30.186 30.300 -0.055 0.000 0.884 140 R HN 0.413 nan 8.270 nan 0.000 0.462 141 E N 0.867 121.024 120.200 -0.072 0.000 2.190 141 E HA -0.042 4.298 4.350 -0.017 0.000 0.191 141 E C 1.657 178.230 176.600 -0.046 0.000 0.978 141 E CA 0.660 57.017 56.400 -0.072 0.000 0.839 141 E CB -0.140 29.496 29.700 -0.107 0.000 0.787 141 E HN 0.465 nan 8.360 nan 0.000 0.473 142 I N -0.181 120.370 120.570 -0.033 0.000 2.876 142 I HA -0.070 4.090 4.170 -0.017 0.000 0.264 142 I C 1.395 177.493 176.117 -0.032 0.000 1.204 142 I CA 0.436 61.719 61.300 -0.028 0.000 1.485 142 I CB 0.189 38.180 38.000 -0.015 0.000 1.103 142 I HN 0.143 nan 8.210 nan 0.000 0.446 143 L N 0.512 121.717 121.223 -0.030 0.000 2.109 143 L HA -0.141 4.189 4.340 -0.017 0.000 0.207 143 L C 2.453 179.304 176.870 -0.031 0.000 1.086 143 L CA 1.112 55.936 54.840 -0.027 0.000 0.760 143 L CB -0.526 41.520 42.059 -0.023 0.000 0.910 143 L HN 0.050 nan 8.230 nan 0.000 0.437 144 K N -0.219 120.160 120.400 -0.035 0.000 2.032 144 K HA -0.151 4.159 4.320 -0.017 0.000 0.209 144 K C 2.063 178.638 176.600 -0.041 0.000 1.048 144 K CA 1.389 57.655 56.287 -0.036 0.000 0.927 144 K CB -0.260 32.216 32.500 -0.040 0.000 0.712 144 K HN 0.082 nan 8.250 nan 0.000 0.441 145 V N 1.738 121.622 119.914 -0.049 0.000 2.261 145 V HA -0.281 3.828 4.120 -0.017 0.000 0.246 145 V C 2.338 178.389 176.094 -0.071 0.000 1.047 145 V CA 1.783 64.042 62.300 -0.067 0.000 1.015 145 V CB -0.457 31.322 31.823 -0.073 0.000 0.642 145 V HN 0.354 nan 8.190 nan 0.000 0.446 146 K N 0.323 120.690 120.400 -0.054 0.000 2.089 146 K HA -0.231 4.079 4.320 -0.017 0.000 0.210 146 K C 2.020 178.600 176.600 -0.033 0.000 1.048 146 K CA 2.037 58.298 56.287 -0.043 0.000 0.926 146 K CB -0.605 31.878 32.500 -0.029 0.000 0.714 146 K HN 0.530 nan 8.250 nan 0.000 0.448 147 G N 0.090 108.874 108.800 -0.027 0.000 2.464 147 G HA2 -0.193 3.757 3.960 -0.017 0.000 0.217 147 G HA3 -0.193 3.757 3.960 -0.017 0.000 0.217 147 G C 1.523 176.413 174.900 -0.016 0.000 1.138 147 G CA 0.411 45.502 45.100 -0.016 0.000 0.793 147 G HN 0.252 nan 8.290 nan 0.000 0.539 148 R N -0.268 120.214 120.500 -0.032 0.000 2.119 148 R HA 0.156 4.486 4.340 -0.017 0.000 0.222 148 R C 2.408 178.686 176.300 -0.036 0.000 1.088 148 R CA 0.885 56.968 56.100 -0.028 0.000 0.984 148 R CB -0.267 30.009 30.300 -0.040 0.000 0.884 148 R HN 0.192 nan 8.270 nan 0.000 0.447 149 M N 0.582 120.132 119.600 -0.082 0.000 2.098 149 M HA -0.047 4.423 4.480 -0.017 0.000 0.262 149 M C 1.552 177.866 176.300 0.024 0.000 1.072 149 M CA 1.399 56.627 55.300 -0.119 0.000 1.133 149 M CB -1.192 31.271 32.600 -0.228 0.000 1.344 149 M HN 0.126 nan 8.290 nan 0.000 0.414 150 N N 0.831 119.543 118.700 0.019 0.000 2.094 150 N HA -0.184 4.546 4.740 -0.017 0.000 0.191 150 N C 1.686 177.239 175.510 0.073 0.000 1.023 150 N CA 1.381 54.464 53.050 0.056 0.000 0.857 150 N CB -0.362 38.146 38.487 0.035 0.000 1.013 150 N HN 0.466 nan 8.380 nan 0.000 0.426 151 E N 0.635 120.866 120.200 0.053 0.000 2.033 151 E HA -0.118 4.222 4.350 -0.017 0.000 0.199 151 E C 2.111 178.759 176.600 0.080 0.000 1.011 151 E CA 0.928 57.358 56.400 0.050 0.000 0.815 151 E CB -0.170 29.550 29.700 0.035 0.000 0.755 151 E HN 0.269 nan 8.360 nan 0.000 0.451 152 L N 0.161 121.462 121.223 0.130 0.000 2.127 152 L HA -0.208 4.122 4.340 -0.017 0.000 0.211 152 L C 2.542 179.575 176.870 0.272 0.000 1.089 152 L CA 0.639 55.608 54.840 0.215 0.000 0.757 152 L CB -0.311 41.934 42.059 0.309 0.000 0.899 152 L HN 0.298 nan 8.230 nan 0.000 0.434 153 M N -0.773 118.981 119.600 0.257 0.000 2.156 153 M HA -0.111 4.358 4.480 -0.017 0.000 0.264 153 M C 2.629 179.012 176.300 0.137 0.000 1.067 153 M CA 1.669 57.102 55.300 0.221 0.000 1.131 153 M CB -0.895 31.842 32.600 0.227 0.000 1.368 153 M HN 0.299 nan 8.290 nan 0.000 0.416 154 A N 0.526 123.402 122.820 0.093 0.000 1.892 154 A HA -0.217 4.092 4.320 -0.017 0.000 0.218 154 A C 2.241 179.825 177.584 0.000 0.000 1.188 154 A CA 1.638 53.695 52.037 0.034 0.000 0.631 154 A CB -1.082 17.930 19.000 0.021 0.000 0.822 154 A HN 0.440 nan 8.150 nan 0.000 0.447 155 L N -1.358 119.859 121.223 -0.010 0.000 2.012 155 L HA -0.218 4.112 4.340 -0.017 0.000 0.210 155 L C 2.383 179.145 176.870 -0.181 0.000 1.073 155 L CA 2.379 57.154 54.840 -0.109 0.000 0.748 155 L CB -0.361 41.603 42.059 -0.158 0.000 0.891 155 L HN 0.581 nan 8.230 nan 0.000 0.431 156 H N -2.362 116.695 119.070 -0.021 0.000 2.535 156 H HA -0.019 4.527 4.556 -0.017 0.000 0.273 156 H C 2.079 177.380 175.328 -0.045 0.000 0.983 156 H CA 1.323 57.343 56.048 -0.046 0.000 1.238 156 H CB 0.046 29.756 29.762 -0.088 0.000 1.412 156 H HN 0.489 nan 8.280 nan 0.000 0.562 157 T N -4.515 110.079 114.554 0.067 0.000 3.010 157 T HA 0.251 4.591 4.350 -0.017 0.000 0.252 157 T C 2.037 176.698 174.700 -0.066 0.000 1.047 157 T CA 0.821 62.929 62.100 0.015 0.000 1.140 157 T CB 0.196 69.085 68.868 0.036 0.000 0.885 157 T HN 0.440 nan 8.240 nan 0.000 0.464 158 G N 0.681 109.438 108.800 -0.071 0.000 2.284 158 G HA2 -0.191 3.758 3.960 -0.017 0.000 0.216 158 G HA3 -0.191 3.758 3.960 -0.017 0.000 0.216 158 G C 0.167 175.002 174.900 -0.109 0.000 1.009 158 G CA -0.071 44.977 45.100 -0.087 0.000 0.625 158 G HN 0.643 nan 8.290 nan 0.000 0.501 159 Q N 1.445 121.147 119.800 -0.163 0.000 2.540 159 Q HA 0.424 4.754 4.340 -0.017 0.000 0.256 159 Q C 0.980 176.930 176.000 -0.083 0.000 1.084 159 Q CA 0.906 56.606 55.803 -0.171 0.000 0.956 159 Q CB 0.769 29.345 28.738 -0.270 0.000 1.303 159 Q HN 0.937 nan 8.270 nan 0.000 0.509 160 S N -0.034 115.629 115.700 -0.061 0.000 2.616 160 S HA 0.168 4.627 4.470 -0.017 0.000 0.277 160 S C 1.071 175.665 174.600 -0.010 0.000 1.234 160 S CA -0.806 57.375 58.200 -0.031 0.000 1.028 160 S CB 0.930 64.114 63.200 -0.025 0.000 0.988 160 S HN 0.558 nan 8.310 nan 0.000 0.522 161 L N 1.500 122.724 121.223 0.000 0.000 2.085 161 L HA -0.205 4.125 4.340 -0.017 0.000 0.218 161 L C 2.432 179.315 176.870 0.021 0.000 1.080 161 L CA 2.362 57.212 54.840 0.015 0.000 0.776 161 L CB -1.215 40.852 42.059 0.012 0.000 0.891 161 L HN 1.045 nan 8.230 nan 0.000 0.437 162 E N -1.172 119.036 120.200 0.013 0.000 2.033 162 E HA -0.356 3.984 4.350 -0.017 0.000 0.199 162 E C 2.163 178.781 176.600 0.031 0.000 1.011 162 E CA 1.663 58.073 56.400 0.018 0.000 0.815 162 E CB -0.206 29.500 29.700 0.010 0.000 0.755 162 E HN 0.596 nan 8.360 nan 0.000 0.451 163 Q N 0.324 120.141 119.800 0.027 0.000 2.197 163 Q HA -0.167 4.163 4.340 -0.017 0.000 0.207 163 Q C 1.889 177.948 176.000 0.099 0.000 0.984 163 Q CA 1.406 57.239 55.803 0.049 0.000 0.869 163 Q CB -0.123 28.621 28.738 0.009 0.000 0.906 163 Q HN 0.364 nan 8.270 nan 0.000 0.426 164 I N 0.444 121.067 120.570 0.088 0.000 2.193 164 I HA -0.187 3.973 4.170 -0.017 0.000 0.240 164 I C 2.018 178.188 176.117 0.089 0.000 1.084 164 I CA 1.457 62.830 61.300 0.120 0.000 1.365 164 I CB -1.268 36.791 38.000 0.097 0.000 1.064 164 I HN 0.383 nan 8.210 nan 0.000 0.410 165 E N 0.883 121.119 120.200 0.060 0.000 2.058 165 E HA -0.227 4.113 4.350 -0.017 0.000 0.194 165 E C 2.299 178.926 176.600 0.045 0.000 0.997 165 E CA 1.192 57.618 56.400 0.044 0.000 0.801 165 E CB -0.260 29.457 29.700 0.030 0.000 0.746 165 E HN 0.503 nan 8.360 nan 0.000 0.450 166 R N 0.819 121.348 120.500 0.049 0.000 2.081 166 R HA -0.120 4.209 4.340 -0.017 0.000 0.235 166 R C 1.860 178.193 176.300 0.055 0.000 1.131 166 R CA 1.382 57.509 56.100 0.046 0.000 0.960 166 R CB -0.191 30.137 30.300 0.047 0.000 0.856 166 R HN 0.100 nan 8.270 nan 0.000 0.436 167 D N -0.567 119.879 120.400 0.077 0.000 2.310 167 D HA -0.087 4.543 4.640 -0.017 0.000 0.212 167 D C 1.594 177.920 176.300 0.043 0.000 0.965 167 D CA 1.428 55.473 54.000 0.076 0.000 0.879 167 D CB 0.131 41.017 40.800 0.143 0.000 0.921 167 D HN 0.392 nan 8.370 nan 0.000 0.510 168 T N -3.593 110.990 114.554 0.048 0.000 2.985 168 T HA 0.100 4.440 4.350 -0.017 0.000 0.254 168 T C 1.491 176.216 174.700 0.041 0.000 1.021 168 T CA -0.318 61.809 62.100 0.046 0.000 0.957 168 T CB 0.402 69.304 68.868 0.057 0.000 1.047 168 T HN -0.194 nan 8.240 nan 0.000 0.511 169 E N 1.838 122.055 120.200 0.028 0.000 2.136 169 E HA -0.077 4.263 4.350 -0.017 0.000 0.202 169 E C 0.868 177.470 176.600 0.004 0.000 1.019 169 E CA 1.236 57.642 56.400 0.012 0.000 0.819 169 E CB 0.042 29.750 29.700 0.012 0.000 0.739 169 E HN 0.623 nan 8.360 nan 0.000 0.458 170 R N 0.495 121.006 120.500 0.019 0.000 2.892 170 R HA 0.210 4.540 4.340 -0.017 0.000 0.265 170 R C -0.580 175.747 176.300 0.045 0.000 1.025 170 R CA -0.907 55.206 56.100 0.022 0.000 0.982 170 R CB 1.011 31.328 30.300 0.029 0.000 1.185 170 R HN -0.095 nan 8.270 nan 0.000 0.484 171 D N 1.425 121.861 120.400 0.061 0.000 2.525 171 D HA -0.009 4.621 4.640 -0.017 0.000 0.235 171 D C -0.165 176.146 176.300 0.019 0.000 1.137 171 D CA 0.780 54.815 54.000 0.057 0.000 0.868 171 D CB 0.619 41.483 40.800 0.106 0.000 1.180 171 D HN 0.147 nan 8.370 nan 0.000 0.465 172 R N 1.826 122.260 120.500 -0.109 0.000 2.561 172 R HA 0.439 4.769 4.340 -0.017 0.000 0.297 172 R C -1.653 174.499 176.300 -0.246 0.000 0.969 172 R CA -0.546 55.505 56.100 -0.081 0.000 0.879 172 R CB 0.567 30.811 30.300 -0.094 0.000 1.178 172 R HN 0.160 nan 8.270 nan 0.000 0.445 173 F N 4.591 124.514 119.950 -0.045 0.000 2.450 173 F HA 0.564 5.080 4.527 -0.017 0.000 0.332 173 F C -0.648 175.112 175.800 -0.067 0.000 1.093 173 F CA -0.675 57.296 58.000 -0.048 0.000 1.003 173 F CB 1.499 40.485 39.000 -0.022 0.000 1.151 173 F HN 0.233 nan 8.300 nan 0.000 0.474 174 L N 2.322 123.586 121.223 0.068 0.000 2.438 174 L HA 0.454 4.784 4.340 -0.017 0.000 0.270 174 L C -0.098 176.807 176.870 0.057 0.000 0.972 174 L CA -0.491 54.358 54.840 0.015 0.000 0.831 174 L CB 2.061 44.061 42.059 -0.098 0.000 1.273 174 L HN 0.639 nan 8.230 nan 0.000 0.405 175 S N 1.175 116.912 115.700 0.063 0.000 2.655 175 S HA 0.614 5.074 4.470 -0.017 0.000 0.265 175 S C 1.372 176.003 174.600 0.053 0.000 1.240 175 S CA -0.068 58.169 58.200 0.062 0.000 0.986 175 S CB 1.206 64.438 63.200 0.053 0.000 0.985 175 S HN 0.730 nan 8.310 nan 0.000 0.562 176 A N 1.252 124.104 122.820 0.054 0.000 1.873 176 A HA 0.002 4.312 4.320 -0.017 0.000 0.218 176 A C -0.296 177.323 177.584 0.060 0.000 1.193 176 A CA 1.877 53.948 52.037 0.057 0.000 0.629 176 A CB -2.363 16.670 19.000 0.056 0.000 0.826 176 A HN 0.736 nan 8.150 nan 0.000 0.447 177 P HA -0.181 nan 4.420 nan 0.000 0.215 177 P C 1.040 178.379 177.300 0.066 0.000 1.157 177 P CA 1.709 64.844 63.100 0.057 0.000 0.874 177 P CB -0.148 31.582 31.700 0.049 0.000 0.790 178 E N -0.802 119.438 120.200 0.066 0.000 2.268 178 E HA -0.071 4.268 4.350 -0.017 0.000 0.195 178 E C 1.997 178.662 176.600 0.108 0.000 0.995 178 E CA 0.863 57.312 56.400 0.082 0.000 0.836 178 E CB -0.430 29.307 29.700 0.061 0.000 0.763 178 E HN 0.199 nan 8.360 nan 0.000 0.491 179 A N 0.998 123.867 122.820 0.082 0.000 1.897 179 A HA -0.093 4.216 4.320 -0.017 0.000 0.215 179 A C 2.473 180.128 177.584 0.118 0.000 1.181 179 A CA 0.793 52.886 52.037 0.093 0.000 0.620 179 A CB -0.476 18.558 19.000 0.055 0.000 0.821 179 A HN 0.095 nan 8.150 nan 0.000 0.443 180 V N 0.189 120.157 119.914 0.090 0.000 2.237 180 V HA -0.296 3.814 4.120 -0.017 0.000 0.245 180 V C 2.535 178.676 176.094 0.078 0.000 1.046 180 V CA 2.344 64.688 62.300 0.073 0.000 1.007 180 V CB -0.829 31.033 31.823 0.065 0.000 0.638 180 V HN 0.787 nan 8.190 nan 0.000 0.445 181 E N -0.888 119.365 120.200 0.089 0.000 2.160 181 E HA -0.296 4.044 4.350 -0.017 0.000 0.195 181 E C 2.069 178.727 176.600 0.097 0.000 0.991 181 E CA 1.645 58.094 56.400 0.082 0.000 0.810 181 E CB -0.207 29.546 29.700 0.089 0.000 0.742 181 E HN 0.724 nan 8.360 nan 0.000 0.466 182 Y N -0.495 119.813 120.300 0.013 0.000 2.516 182 Y HA 0.061 4.601 4.550 -0.017 0.000 0.291 182 Y C 1.434 177.338 175.900 0.006 0.000 1.131 182 Y CA 1.446 59.553 58.100 0.011 0.000 1.281 182 Y CB 0.449 38.916 38.460 0.013 0.000 1.013 182 Y HN 0.221 nan 8.280 nan 0.000 0.554 183 G N -0.638 108.193 108.800 0.051 0.000 2.176 183 G HA2 -0.309 3.641 3.960 -0.017 0.000 0.232 183 G HA3 -0.309 3.641 3.960 -0.017 0.000 0.232 183 G C 0.824 175.763 174.900 0.066 0.000 0.986 183 G CA 0.426 45.524 45.100 -0.003 0.000 0.643 183 G HN 0.401 nan 8.290 nan 0.000 0.522 184 L N 0.401 121.719 121.223 0.158 0.000 2.007 184 L HA 0.391 4.721 4.340 -0.017 0.000 0.205 184 L C 1.823 178.711 176.870 0.031 0.000 1.073 184 L CA 2.455 57.368 54.840 0.122 0.000 0.744 184 L CB -0.047 42.093 42.059 0.135 0.000 0.898 184 L HN 0.737 nan 8.230 nan 0.000 0.435 185 V N -5.168 114.760 119.914 0.024 0.000 3.046 185 V HA 0.396 4.506 4.120 -0.017 0.000 0.316 185 V C 0.164 176.236 176.094 -0.037 0.000 1.104 185 V CA -0.796 61.486 62.300 -0.029 0.000 1.006 185 V CB 1.491 33.314 31.823 -0.001 0.000 1.058 185 V HN 0.107 nan 8.190 nan 0.000 0.440 186 D N 1.070 121.401 120.400 -0.115 0.000 2.271 186 D HA 0.139 4.769 4.640 -0.017 0.000 0.206 186 D C 0.815 177.119 176.300 0.006 0.000 0.967 186 D CA 1.607 55.553 54.000 -0.089 0.000 0.867 186 D CB 0.750 41.437 40.800 -0.189 0.000 0.960 186 D HN 0.882 nan 8.370 nan 0.000 0.509 187 S N -0.829 114.923 115.700 0.086 0.000 2.643 187 S HA 0.412 4.871 4.470 -0.017 0.000 0.266 187 S C -0.951 173.804 174.600 0.257 0.000 1.130 187 S CA -0.946 57.362 58.200 0.180 0.000 0.817 187 S CB 1.192 64.523 63.200 0.219 0.000 1.107 187 S HN -0.031 nan 8.310 nan 0.000 0.471 188 I N 0.861 121.531 120.570 0.167 0.000 2.577 188 I HA 0.415 4.574 4.170 -0.017 0.000 0.300 188 I C -0.754 175.399 176.117 0.060 0.000 0.990 188 I CA -0.934 60.436 61.300 0.116 0.000 1.283 188 I CB 1.158 39.196 38.000 0.063 0.000 1.411 188 I HN 0.482 nan 8.210 nan 0.000 0.515 189 L N 5.091 126.303 121.223 -0.019 0.000 2.298 189 L HA 0.339 4.668 4.340 -0.017 0.000 0.284 189 L C 0.418 177.212 176.870 -0.126 0.000 1.013 189 L CA -0.035 54.713 54.840 -0.152 0.000 0.824 189 L CB 1.628 43.513 42.059 -0.291 0.000 1.221 189 L HN 0.719 nan 8.230 nan 0.000 0.418 190 T N -0.534 113.934 114.554 -0.144 0.000 3.087 190 T HA 0.152 4.492 4.350 -0.017 0.000 0.237 190 T C -0.064 174.329 174.700 -0.512 0.000 0.990 190 T CA 0.418 62.353 62.100 -0.275 0.000 1.160 190 T CB 0.170 68.933 68.868 -0.176 0.000 0.923 190 T HN 0.430 nan 8.240 nan 0.000 0.442 191 H N 0.823 119.873 119.070 -0.034 0.000 2.744 191 H HA 0.605 5.150 4.556 -0.018 0.000 0.339 191 H C -0.413 174.887 175.328 -0.046 0.000 1.004 191 H CA -1.062 54.967 56.048 -0.031 0.000 1.257 191 H CB 1.309 31.060 29.762 -0.019 0.000 1.552 191 H HN 0.000 nan 8.280 nan 0.000 0.522 192 R N 2.639 123.176 120.500 0.061 0.000 2.566 192 R HA 0.009 4.339 4.340 -0.017 0.000 0.273 192 R C -0.609 175.706 176.300 0.025 0.000 0.981 192 R CA 0.565 56.670 56.100 0.008 0.000 1.091 192 R CB 0.045 30.350 30.300 0.008 0.000 0.924 192 R HN 0.677 nan 8.270 nan 0.000 0.411 193 N N 0.000 118.698 118.700 -0.003 0.000 1.763 193 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 193 N CA 0.000 53.051 53.050 0.002 0.000 0.885 193 N CB 0.000 38.489 38.487 0.004 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667