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_C 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 0.000 176.338 176.300 0.063 0.000 0.893 15 R CA 0.000 56.149 56.100 0.081 0.000 0.921 15 R CB 0.000 30.367 30.300 0.111 0.000 0.687 16 S N -0.874 114.872 115.700 0.077 0.000 2.585 16 S HA 0.167 4.643 4.470 0.010 0.000 0.201 16 S C -0.094 174.534 174.600 0.047 0.000 0.826 16 S CA -0.222 57.995 58.200 0.027 0.000 1.552 16 S CB -0.328 62.862 63.200 -0.017 0.000 1.270 16 S HN 0.355 nan 8.310 nan 0.000 0.586 17 F N 2.329 122.270 119.950 -0.017 0.000 2.502 17 F HA 0.256 4.785 4.527 0.003 0.000 0.298 17 F C 0.641 176.430 175.800 -0.018 0.000 1.111 17 F CA 1.112 59.103 58.000 -0.015 0.000 1.445 17 F CB 0.385 39.382 39.000 -0.005 0.000 1.081 17 F HN 0.208 nan 8.300 nan 0.000 0.558 18 D N -0.107 120.415 120.400 0.204 0.000 2.763 18 D HA 0.068 4.714 4.640 0.010 0.000 0.235 18 D C 0.536 176.854 176.300 0.030 0.000 1.334 18 D CA -0.290 53.777 54.000 0.111 0.000 0.950 18 D CB 1.450 42.325 40.800 0.124 0.000 1.433 18 D HN 0.058 nan 8.370 nan 0.000 0.580 19 I N 4.343 124.852 120.570 -0.101 0.000 2.226 19 I HA -0.224 3.951 4.170 0.010 0.000 0.245 19 I C 1.227 177.263 176.117 -0.135 0.000 1.100 19 I CA 1.665 62.845 61.300 -0.199 0.000 1.374 19 I CB -0.244 37.507 38.000 -0.416 0.000 1.057 19 I HN 0.455 nan 8.210 nan 0.000 0.413 20 Y N -0.110 120.210 120.300 0.034 0.000 2.314 20 Y HA -0.069 4.487 4.550 0.010 0.000 0.293 20 Y C 2.769 178.739 175.900 0.117 0.000 1.129 20 Y CA 1.205 59.364 58.100 0.099 0.000 1.201 20 Y CB -1.137 37.373 38.460 0.084 0.000 0.999 20 Y HN 0.088 nan 8.280 nan 0.000 0.541 21 S N -0.186 115.644 115.700 0.216 0.000 2.382 21 S HA -0.198 4.278 4.470 0.010 0.000 0.228 21 S C 2.096 176.778 174.600 0.137 0.000 1.027 21 S CA 1.349 59.633 58.200 0.142 0.000 0.991 21 S CB -0.215 63.038 63.200 0.088 0.000 0.823 21 S HN 0.271 nan 8.310 nan 0.000 0.469 22 R N 1.680 122.251 120.500 0.118 0.000 2.073 22 R HA 0.095 4.441 4.340 0.010 0.000 0.234 22 R C 1.962 178.336 176.300 0.124 0.000 1.134 22 R CA 1.408 57.569 56.100 0.101 0.000 0.952 22 R CB -0.921 29.416 30.300 0.062 0.000 0.850 22 R HN 0.391 nan 8.270 nan 0.000 0.433 23 L N 0.255 121.574 121.223 0.160 0.000 2.275 23 L HA -0.118 4.228 4.340 0.010 0.000 0.215 23 L C 2.092 179.081 176.870 0.198 0.000 1.119 23 L CA 0.397 55.350 54.840 0.190 0.000 0.790 23 L CB -0.442 41.797 42.059 0.300 0.000 0.919 23 L HN 0.229 nan 8.230 nan 0.000 0.443 24 L N 0.157 121.509 121.223 0.215 0.000 2.046 24 L HA -0.181 4.165 4.340 0.010 0.000 0.208 24 L C 2.370 179.369 176.870 0.216 0.000 1.077 24 L CA 1.733 56.703 54.840 0.217 0.000 0.747 24 L CB -0.514 41.666 42.059 0.202 0.000 0.896 24 L HN 0.058 nan 8.230 nan 0.000 0.432 25 K N 0.124 120.638 120.400 0.189 0.000 2.520 25 K HA -0.096 4.230 4.320 0.010 0.000 0.197 25 K C 1.099 177.780 176.600 0.135 0.000 1.043 25 K CA 0.586 56.975 56.287 0.170 0.000 0.944 25 K CB -0.279 32.301 32.500 0.135 0.000 0.770 25 K HN 0.438 nan 8.250 nan 0.000 0.480 26 E N 0.204 120.486 120.200 0.136 0.000 2.501 26 E HA 0.101 4.457 4.350 0.010 0.000 0.200 26 E C -0.409 176.282 176.600 0.152 0.000 1.016 26 E CA -0.232 56.235 56.400 0.112 0.000 0.921 26 E CB 0.317 30.065 29.700 0.079 0.000 1.034 26 E HN 0.146 nan 8.360 nan 0.000 0.468 27 R N -0.235 120.373 120.500 0.180 0.000 3.332 27 R HA -0.123 4.223 4.340 0.010 0.000 0.263 27 R C -0.799 175.667 176.300 0.276 0.000 1.053 27 R CA 0.263 56.492 56.100 0.215 0.000 0.705 27 R CB -2.023 28.407 30.300 0.217 0.000 1.166 27 R HN -0.096 nan 8.270 nan 0.000 0.427 28 V N 1.927 121.959 119.914 0.197 0.000 2.531 28 V HA 0.564 4.690 4.120 0.010 0.000 0.301 28 V C 0.303 176.417 176.094 0.035 0.000 1.034 28 V CA -0.574 61.807 62.300 0.135 0.000 0.865 28 V CB 2.184 34.056 31.823 0.081 0.000 0.995 28 V HN 0.175 nan 8.190 nan 0.000 0.424 29 I N 4.385 124.926 120.570 -0.048 0.000 2.646 29 I HA 0.560 4.736 4.170 0.010 0.000 0.299 29 I C -1.201 174.769 176.117 -0.245 0.000 1.036 29 I CA -0.529 60.743 61.300 -0.047 0.000 1.074 29 I CB 2.362 40.390 38.000 0.048 0.000 1.258 29 I HN 0.407 nan 8.210 nan 0.000 0.430 30 F N 5.653 125.649 119.950 0.076 0.000 2.469 30 F HA 0.447 4.979 4.527 0.009 0.000 0.332 30 F C -0.288 175.518 175.800 0.011 0.000 1.103 30 F CA -0.805 57.224 58.000 0.050 0.000 0.979 30 F CB 1.650 40.603 39.000 -0.078 0.000 1.137 30 F HN 0.121 nan 8.300 nan 0.000 0.463 31 L N 3.707 125.062 121.223 0.219 0.000 2.384 31 L HA 0.535 4.881 4.340 0.010 0.000 0.261 31 L C -0.780 176.181 176.870 0.150 0.000 1.024 31 L CA -0.264 54.660 54.840 0.140 0.000 0.899 31 L CB 0.260 42.386 42.059 0.112 0.000 1.243 31 L HN 0.521 nan 8.230 nan 0.000 0.449 32 T N 3.478 118.100 114.554 0.114 0.000 2.779 32 T HA 0.793 5.149 4.350 0.010 0.000 0.280 32 T C 0.399 175.134 174.700 0.059 0.000 0.987 32 T CA 0.161 62.316 62.100 0.091 0.000 0.966 32 T CB 1.333 70.233 68.868 0.054 0.000 0.933 32 T HN 1.118 nan 8.240 nan 0.000 0.442 33 G N 2.893 111.730 108.800 0.062 0.000 2.593 33 G HA2 -0.204 3.762 3.960 0.010 0.000 0.237 33 G HA3 -0.204 3.762 3.960 0.010 0.000 0.237 33 G C -0.215 174.715 174.900 0.049 0.000 1.312 33 G CA -0.472 44.658 45.100 0.050 0.000 0.896 33 G HN 0.867 nan 8.290 nan 0.000 0.574 34 Q N -0.676 119.149 119.800 0.042 0.000 2.308 34 Q HA 0.357 4.703 4.340 0.010 0.000 0.313 34 Q C 0.391 176.418 176.000 0.045 0.000 1.075 34 Q CA 0.507 56.335 55.803 0.041 0.000 0.995 34 Q CB 0.516 29.276 28.738 0.037 0.000 1.107 34 Q HN 0.894 nan 8.270 nan 0.000 0.380 35 V N 5.265 125.205 119.914 0.044 0.000 2.432 35 V HA 0.448 4.573 4.120 0.010 0.000 0.275 35 V C -0.304 175.814 176.094 0.040 0.000 1.043 35 V CA -0.127 62.200 62.300 0.044 0.000 0.925 35 V CB 0.978 32.826 31.823 0.042 0.000 0.985 35 V HN 0.979 nan 8.190 nan 0.000 0.466 36 E N 2.017 122.245 120.200 0.045 0.000 2.447 36 E HA 0.386 4.742 4.350 0.010 0.000 0.279 36 E C -0.126 176.498 176.600 0.040 0.000 1.053 36 E CA -0.757 55.672 56.400 0.049 0.000 0.840 36 E CB 0.444 30.187 29.700 0.072 0.000 1.409 36 E HN 0.183 nan 8.360 nan 0.000 0.461 37 D N -0.256 120.151 120.400 0.011 0.000 2.158 37 D HA -0.169 4.477 4.640 0.010 0.000 0.197 37 D C 1.139 177.340 176.300 -0.165 0.000 0.995 37 D CA 1.933 55.872 54.000 -0.101 0.000 0.846 37 D CB -0.194 40.480 40.800 -0.209 0.000 0.941 37 D HN 0.531 nan 8.370 nan 0.000 0.456 38 H N -0.596 118.479 119.070 0.008 0.000 2.448 38 H HA 0.031 4.593 4.556 0.010 0.000 0.292 38 H C 2.040 177.373 175.328 0.008 0.000 1.035 38 H CA 1.316 57.368 56.048 0.007 0.000 1.349 38 H CB -0.121 29.644 29.762 0.004 0.000 1.425 38 H HN 0.196 nan 8.280 nan 0.000 0.539 39 M N -0.423 119.250 119.600 0.123 0.000 2.288 39 M HA 0.260 4.746 4.480 0.010 0.000 0.266 39 M C 2.250 178.581 176.300 0.051 0.000 1.072 39 M CA 1.706 57.049 55.300 0.072 0.000 1.132 39 M CB -0.280 32.355 32.600 0.058 0.000 1.386 39 M HN 0.078 nan 8.290 nan 0.000 0.432 40 A N 0.811 123.655 122.820 0.041 0.000 1.969 40 A HA -0.109 4.217 4.320 0.010 0.000 0.218 40 A C 2.216 179.812 177.584 0.020 0.000 1.169 40 A CA 1.813 53.869 52.037 0.032 0.000 0.635 40 A CB -1.096 17.918 19.000 0.023 0.000 0.810 40 A HN 0.662 nan 8.150 nan 0.000 0.445 41 N N 0.070 118.771 118.700 0.002 0.000 2.142 41 N HA -0.117 4.629 4.740 0.010 0.000 0.186 41 N C 1.563 177.084 175.510 0.019 0.000 1.023 41 N CA 1.406 54.452 53.050 -0.006 0.000 0.852 41 N CB -0.471 37.993 38.487 -0.038 0.000 0.998 41 N HN 0.279 nan 8.380 nan 0.000 0.424 42 L N 1.129 122.371 121.223 0.032 0.000 2.012 42 L HA -0.079 4.267 4.340 0.010 0.000 0.210 42 L C 2.143 179.037 176.870 0.040 0.000 1.073 42 L CA 1.335 56.195 54.840 0.033 0.000 0.748 42 L CB -0.735 41.344 42.059 0.033 0.000 0.891 42 L HN 0.163 nan 8.230 nan 0.000 0.431 43 I N -1.310 119.287 120.570 0.045 0.000 2.208 43 I HA -0.261 3.915 4.170 0.010 0.000 0.245 43 I C 2.564 178.717 176.117 0.060 0.000 1.097 43 I CA 1.196 62.529 61.300 0.056 0.000 1.363 43 I CB -1.236 36.799 38.000 0.058 0.000 1.051 43 I HN 0.107 nan 8.210 nan 0.000 0.413 44 V N 1.228 121.171 119.914 0.049 0.000 2.358 44 V HA -0.212 3.914 4.120 0.010 0.000 0.246 44 V C 2.804 178.936 176.094 0.063 0.000 1.047 44 V CA 1.667 63.996 62.300 0.049 0.000 1.035 44 V CB -0.900 30.937 31.823 0.025 0.000 0.658 44 V HN 0.448 nan 8.190 nan 0.000 0.452 45 A N -0.867 121.987 122.820 0.057 0.000 1.877 45 A HA -0.292 4.034 4.320 0.010 0.000 0.216 45 A C 2.150 179.806 177.584 0.120 0.000 1.186 45 A CA 1.928 54.008 52.037 0.072 0.000 0.620 45 A CB -0.511 18.513 19.000 0.040 0.000 0.822 45 A HN 0.601 nan 8.150 nan 0.000 0.443 46 Q N -1.065 118.799 119.800 0.107 0.000 2.181 46 Q HA -0.155 4.191 4.340 0.010 0.000 0.205 46 Q C 2.172 178.307 176.000 0.225 0.000 0.980 46 Q CA 1.785 57.686 55.803 0.164 0.000 0.862 46 Q CB -0.272 28.539 28.738 0.122 0.000 0.905 46 Q HN 0.741 nan 8.270 nan 0.000 0.429 47 M N -0.168 119.521 119.600 0.149 0.000 2.123 47 M HA -0.137 4.349 4.480 0.010 0.000 0.263 47 M C 2.069 178.443 176.300 0.124 0.000 1.069 47 M CA 1.260 56.632 55.300 0.120 0.000 1.133 47 M CB -0.177 32.473 32.600 0.084 0.000 1.356 47 M HN 0.192 nan 8.290 nan 0.000 0.415 48 L N -0.663 120.643 121.223 0.138 0.000 2.042 48 L HA -0.231 4.115 4.340 0.010 0.000 0.210 48 L C 2.537 179.487 176.870 0.133 0.000 1.076 48 L CA 1.363 56.284 54.840 0.135 0.000 0.749 48 L CB -0.757 41.379 42.059 0.128 0.000 0.893 48 L HN 0.235 nan 8.230 nan 0.000 0.432 49 F N 0.690 120.667 119.950 0.045 0.000 2.095 49 F HA -0.242 4.290 4.527 0.009 0.000 0.298 49 F C 2.185 178.009 175.800 0.039 0.000 1.104 49 F CA 1.599 59.624 58.000 0.041 0.000 1.232 49 F CB -0.254 38.771 39.000 0.041 0.000 0.987 49 F HN -0.126 nan 8.300 nan 0.000 0.475 50 L N 0.150 121.334 121.223 -0.066 0.000 2.141 50 L HA -0.181 4.164 4.340 0.010 0.000 0.209 50 L C 2.512 179.281 176.870 -0.168 0.000 1.094 50 L CA 1.767 56.503 54.840 -0.173 0.000 0.763 50 L CB -0.816 41.267 42.059 0.041 0.000 0.908 50 L HN 0.336 nan 8.230 nan 0.000 0.437 51 E N 0.673 120.819 120.200 -0.089 0.000 2.107 51 E HA -0.195 4.161 4.350 0.010 0.000 0.191 51 E C 2.160 178.694 176.600 -0.109 0.000 0.982 51 E CA 1.022 57.377 56.400 -0.075 0.000 0.809 51 E CB 0.068 29.755 29.700 -0.022 0.000 0.756 51 E HN 0.426 nan 8.360 nan 0.000 0.459 52 A N 0.921 123.658 122.820 -0.138 0.000 2.066 52 A HA -0.118 4.208 4.320 0.010 0.000 0.218 52 A C 1.875 179.332 177.584 -0.213 0.000 1.157 52 A CA 0.945 52.898 52.037 -0.139 0.000 0.670 52 A CB -0.191 18.755 19.000 -0.090 0.000 0.804 52 A HN 0.208 nan 8.150 nan 0.000 0.453 53 E N -0.305 119.688 120.200 -0.345 0.000 2.060 53 E HA -0.040 4.316 4.350 0.010 0.000 0.189 53 E C 0.071 176.575 176.600 -0.161 0.000 0.974 53 E CA 0.670 56.887 56.400 -0.305 0.000 0.808 53 E CB -0.018 29.426 29.700 -0.427 0.000 0.768 53 E HN 0.516 nan 8.360 nan 0.000 0.453 54 N N -0.037 118.579 118.700 -0.141 0.000 2.701 54 N HA 0.077 4.823 4.740 0.010 0.000 0.258 54 N C -2.485 172.978 175.510 -0.078 0.000 1.262 54 N CA -1.375 51.624 53.050 -0.085 0.000 0.780 54 N CB 1.422 39.873 38.487 -0.059 0.000 1.380 54 N HN -0.224 nan 8.380 nan 0.000 0.548 55 P HA -0.047 nan 4.420 nan 0.000 0.236 55 P C 0.426 177.686 177.300 -0.067 0.000 1.172 55 P CA 0.855 63.912 63.100 -0.072 0.000 0.759 55 P CB 0.818 32.476 31.700 -0.070 0.000 0.843 56 E N 0.406 120.572 120.200 -0.055 0.000 2.110 56 E HA 0.076 4.432 4.350 0.010 0.000 0.193 56 E C 0.579 177.153 176.600 -0.044 0.000 0.950 56 E CA 0.627 56.998 56.400 -0.048 0.000 0.840 56 E CB -0.190 29.489 29.700 -0.036 0.000 0.809 56 E HN 0.188 nan 8.360 nan 0.000 0.465 57 K N 1.738 122.119 120.400 -0.032 0.000 2.355 57 K HA 0.059 4.385 4.320 0.010 0.000 0.270 57 K C -0.410 176.162 176.600 -0.048 0.000 1.003 57 K CA -0.298 55.978 56.287 -0.018 0.000 0.957 57 K CB 0.266 32.774 32.500 0.014 0.000 0.939 57 K HN 0.044 nan 8.250 nan 0.000 0.482 58 D N 1.334 121.693 120.400 -0.069 0.000 2.443 58 D HA 0.034 4.679 4.640 0.010 0.000 0.234 58 D C -0.014 176.137 176.300 -0.249 0.000 1.172 58 D CA 0.515 54.386 54.000 -0.215 0.000 0.878 58 D CB 0.434 41.038 40.800 -0.327 0.000 1.204 58 D HN 0.260 nan 8.370 nan 0.000 0.453 59 I N 1.186 121.541 120.570 -0.359 0.000 2.603 59 I HA 0.271 4.447 4.170 0.010 0.000 0.300 59 I C -0.954 174.907 176.117 -0.427 0.000 1.017 59 I CA -0.898 60.279 61.300 -0.206 0.000 1.098 59 I CB 1.418 39.368 38.000 -0.083 0.000 1.279 59 I HN 0.212 nan 8.210 nan 0.000 0.437 60 Y N 5.688 125.989 120.300 0.002 0.000 2.338 60 Y HA 0.443 4.998 4.550 0.010 0.000 0.328 60 Y C -0.573 175.292 175.900 -0.057 0.000 0.965 60 Y CA -0.708 57.371 58.100 -0.034 0.000 1.208 60 Y CB 1.555 40.004 38.460 -0.018 0.000 1.132 60 Y HN 0.275 nan 8.280 nan 0.000 0.469 61 L N 4.978 126.212 121.223 0.019 0.000 2.277 61 L HA 0.502 4.848 4.340 0.010 0.000 0.284 61 L C -1.336 175.511 176.870 -0.039 0.000 1.028 61 L CA -0.672 54.167 54.840 -0.001 0.000 0.835 61 L CB -0.195 41.867 42.059 0.003 0.000 1.215 61 L HN 0.447 nan 8.230 nan 0.000 0.425 62 Y N 5.213 125.446 120.300 -0.110 0.000 2.346 62 Y HA 0.462 5.018 4.550 0.010 0.000 0.330 62 Y C 0.256 176.191 175.900 0.058 0.000 1.178 62 Y CA 0.311 58.396 58.100 -0.024 0.000 1.331 62 Y CB 0.856 39.276 38.460 -0.067 0.000 1.253 62 Y HN 0.414 nan 8.280 nan 0.000 0.529 63 I N 3.319 124.015 120.570 0.210 0.000 2.512 63 I HA 0.222 4.398 4.170 0.010 0.000 0.287 63 I C -0.833 175.384 176.117 0.167 0.000 1.069 63 I CA -0.742 60.656 61.300 0.162 0.000 1.056 63 I CB 1.737 39.792 38.000 0.092 0.000 1.229 63 I HN 0.523 nan 8.210 nan 0.000 0.429 64 N N 4.336 123.132 118.700 0.159 0.000 2.727 64 N HA 0.315 5.061 4.740 0.010 0.000 0.252 64 N C -1.663 173.907 175.510 0.100 0.000 1.283 64 N CA -0.051 53.078 53.050 0.131 0.000 0.782 64 N CB 1.345 39.919 38.487 0.144 0.000 1.199 64 N HN 0.566 nan 8.380 nan 0.000 0.520 65 S N 1.787 117.536 115.700 0.081 0.000 2.569 65 S HA 0.702 5.178 4.470 0.010 0.000 0.280 65 S C -2.475 172.154 174.600 0.047 0.000 1.111 65 S CA -1.322 56.917 58.200 0.065 0.000 0.887 65 S CB 1.801 65.041 63.200 0.066 0.000 1.095 65 S HN 0.360 nan 8.310 nan 0.000 0.476 66 P HA 0.350 nan 4.420 nan 0.000 0.282 66 P C 0.659 177.972 177.300 0.022 0.000 1.327 66 P CA 0.404 63.522 63.100 0.030 0.000 0.949 66 P CB 0.425 32.151 31.700 0.043 0.000 1.445 67 G N -0.861 107.958 108.800 0.031 0.000 2.378 67 G HA2 0.317 4.282 3.960 0.010 0.000 0.198 67 G HA3 0.317 4.282 3.960 0.010 0.000 0.198 67 G C -0.255 174.670 174.900 0.041 0.000 1.223 67 G CA -0.111 45.011 45.100 0.036 0.000 1.088 67 G HN 0.567 nan 8.290 nan 0.000 0.530 68 G N -2.731 106.094 108.800 0.041 0.000 2.302 68 G HA2 0.479 4.445 3.960 0.010 0.000 0.264 68 G HA3 0.479 4.445 3.960 0.010 0.000 0.264 68 G C -0.473 174.436 174.900 0.016 0.000 1.335 68 G CA 0.568 45.687 45.100 0.031 0.000 0.982 68 G HN 1.896 nan 8.290 nan 0.000 0.473 69 V N 2.170 122.090 119.914 0.010 0.000 2.485 69 V HA 0.142 4.268 4.120 0.010 0.000 0.287 69 V C 2.039 178.116 176.094 -0.027 0.000 1.022 69 V CA 0.506 62.802 62.300 -0.006 0.000 1.067 69 V CB 0.510 32.334 31.823 0.001 0.000 0.967 69 V HN 0.592 nan 8.190 nan 0.000 0.479 70 I N 3.928 124.466 120.570 -0.053 0.000 2.208 70 I HA -0.227 3.949 4.170 0.010 0.000 0.245 70 I C 2.592 178.652 176.117 -0.095 0.000 1.097 70 I CA 1.918 63.155 61.300 -0.105 0.000 1.363 70 I CB -0.545 37.375 38.000 -0.134 0.000 1.051 70 I HN 0.903 nan 8.210 nan 0.000 0.413 71 T N -0.299 114.217 114.554 -0.063 0.000 2.746 71 T HA -0.126 4.230 4.350 0.010 0.000 0.267 71 T C 2.073 176.755 174.700 -0.030 0.000 1.039 71 T CA 1.045 63.116 62.100 -0.048 0.000 1.142 71 T CB -0.636 68.210 68.868 -0.036 0.000 0.866 71 T HN 0.360 nan 8.240 nan 0.000 0.444 72 A N 1.940 124.746 122.820 -0.023 0.000 1.940 72 A HA 0.177 4.503 4.320 0.010 0.000 0.219 72 A C 2.707 180.296 177.584 0.008 0.000 1.176 72 A CA 1.859 53.889 52.037 -0.010 0.000 0.631 72 A CB -1.647 17.351 19.000 -0.003 0.000 0.814 72 A HN 0.635 nan 8.150 nan 0.000 0.446 73 G N -0.981 107.819 108.800 -0.001 0.000 2.414 73 G HA2 -0.164 3.802 3.960 0.010 0.000 0.215 73 G HA3 -0.164 3.802 3.960 0.010 0.000 0.215 73 G C 1.442 176.377 174.900 0.059 0.000 1.188 73 G CA 1.226 46.339 45.100 0.022 0.000 0.783 73 G HN 0.321 nan 8.290 nan 0.000 0.537 74 M N 2.131 121.733 119.600 0.004 0.000 2.202 74 M HA -0.086 4.400 4.480 0.010 0.000 0.262 74 M C 2.845 179.230 176.300 0.142 0.000 1.063 74 M CA 1.511 56.857 55.300 0.077 0.000 1.097 74 M CB -1.289 31.310 32.600 -0.002 0.000 1.382 74 M HN 0.451 nan 8.290 nan 0.000 0.413 75 S N 0.110 115.852 115.700 0.070 0.000 2.399 75 S HA -0.076 4.400 4.470 0.010 0.000 0.231 75 S C 1.945 176.589 174.600 0.074 0.000 1.022 75 S CA 0.910 59.140 58.200 0.049 0.000 0.983 75 S CB -0.635 62.570 63.200 0.008 0.000 0.803 75 S HN 0.528 nan 8.310 nan 0.000 0.480 76 I N -0.288 120.344 120.570 0.104 0.000 2.500 76 I HA -0.021 4.155 4.170 0.010 0.000 0.252 76 I C 2.442 178.657 176.117 0.164 0.000 1.142 76 I CA 1.217 62.584 61.300 0.113 0.000 1.451 76 I CB -0.376 37.692 38.000 0.113 0.000 1.093 76 I HN 0.322 nan 8.210 nan 0.000 0.430 77 Y N 1.820 122.180 120.300 0.100 0.000 2.184 77 Y HA -0.227 4.329 4.550 0.010 0.000 0.290 77 Y C 2.095 178.066 175.900 0.119 0.000 1.129 77 Y CA 1.583 59.766 58.100 0.139 0.000 1.144 77 Y CB -0.130 38.497 38.460 0.279 0.000 0.995 77 Y HN 0.120 nan 8.280 nan 0.000 0.513 78 D N -0.937 119.534 120.400 0.119 0.000 2.312 78 D HA -0.103 4.543 4.640 0.010 0.000 0.211 78 D C 1.862 178.165 176.300 0.004 0.000 0.964 78 D CA 1.462 55.463 54.000 0.002 0.000 0.877 78 D CB -0.004 40.845 40.800 0.083 0.000 0.924 78 D HN 0.390 nan 8.370 nan 0.000 0.515 79 T N 0.267 114.835 114.554 0.022 0.000 2.937 79 T HA 0.023 4.379 4.350 0.010 0.000 0.260 79 T C 2.131 176.871 174.700 0.068 0.000 1.051 79 T CA 0.435 62.577 62.100 0.070 0.000 1.141 79 T CB 0.115 69.012 68.868 0.048 0.000 0.879 79 T HN 0.094 nan 8.240 nan 0.000 0.459 80 M N 0.982 120.573 119.600 -0.015 0.000 2.086 80 M HA -0.137 4.348 4.480 0.010 0.000 0.261 80 M C 2.594 178.843 176.300 -0.085 0.000 1.067 80 M CA 1.366 56.634 55.300 -0.053 0.000 1.116 80 M CB -0.310 32.242 32.600 -0.081 0.000 1.348 80 M HN 0.093 nan 8.290 nan 0.000 0.407 81 Q N -0.176 119.527 119.800 -0.162 0.000 2.020 81 Q HA -0.155 4.191 4.340 0.010 0.000 0.202 81 Q C 1.994 177.969 176.000 -0.042 0.000 0.982 81 Q CA 1.738 57.459 55.803 -0.137 0.000 0.838 81 Q CB -1.180 27.431 28.738 -0.212 0.000 0.899 81 Q HN 0.523 nan 8.270 nan 0.000 0.423 82 F N 2.226 122.110 119.950 -0.110 0.000 2.154 82 F HA -0.141 4.391 4.527 0.009 0.000 0.301 82 F C 1.204 176.970 175.800 -0.055 0.000 1.087 82 F CA 0.495 58.455 58.000 -0.068 0.000 1.274 82 F CB -0.113 38.857 39.000 -0.050 0.000 1.009 82 F HN 0.062 nan 8.300 nan 0.000 0.485 83 I N -1.175 119.383 120.570 -0.020 0.000 2.823 83 I HA 0.092 4.268 4.170 0.010 0.000 0.290 83 I C 1.274 177.276 176.117 -0.192 0.000 1.091 83 I CA -0.683 60.544 61.300 -0.123 0.000 1.365 83 I CB 0.702 38.716 38.000 0.022 0.000 1.427 83 I HN -0.039 nan 8.210 nan 0.000 0.583 84 K N 2.013 122.299 120.400 -0.190 0.000 2.025 84 K HA 0.068 4.394 4.320 0.010 0.000 0.207 84 K C -1.520 175.011 176.600 -0.116 0.000 1.049 84 K CA 0.753 56.945 56.287 -0.158 0.000 0.933 84 K CB -1.556 30.861 32.500 -0.138 0.000 0.714 84 K HN 0.537 nan 8.250 nan 0.000 0.438 85 P HA -0.048 nan 4.420 nan 0.000 0.266 85 P C -0.653 176.584 177.300 -0.104 0.000 1.195 85 P CA 0.269 63.313 63.100 -0.093 0.000 0.768 85 P CB 0.367 32.018 31.700 -0.082 0.000 0.838 86 D N 0.961 121.292 120.400 -0.115 0.000 2.382 86 D HA 0.166 4.812 4.640 0.010 0.000 0.240 86 D C -0.448 175.754 176.300 -0.164 0.000 1.146 86 D CA 0.375 54.299 54.000 -0.126 0.000 0.897 86 D CB 0.463 41.188 40.800 -0.124 0.000 1.197 86 D HN -0.069 nan 8.370 nan 0.000 0.432 87 V N 1.627 121.448 119.914 -0.156 0.000 2.443 87 V HA 0.260 4.386 4.120 0.010 0.000 0.293 87 V C 0.051 176.036 176.094 -0.181 0.000 1.021 87 V CA -0.819 61.378 62.300 -0.171 0.000 0.848 87 V CB 1.599 33.356 31.823 -0.110 0.000 0.998 87 V HN 0.471 nan 8.190 nan 0.000 0.424 88 S N 3.939 119.487 115.700 -0.253 0.000 2.475 88 S HA 0.558 5.034 4.470 0.010 0.000 0.281 88 S C 0.236 174.795 174.600 -0.069 0.000 1.198 88 S CA -0.402 57.708 58.200 -0.150 0.000 1.063 88 S CB 0.689 63.819 63.200 -0.117 0.000 0.972 88 S HN 0.933 nan 8.310 nan 0.000 0.486 89 T N 3.324 117.843 114.554 -0.058 0.000 2.767 89 T HA 0.665 5.020 4.350 0.010 0.000 0.284 89 T C -0.487 174.210 174.700 -0.006 0.000 0.973 89 T CA -0.688 61.383 62.100 -0.049 0.000 0.996 89 T CB 0.442 69.272 68.868 -0.064 0.000 0.927 89 T HN 0.393 nan 8.240 nan 0.000 0.456 90 I N 2.888 123.399 120.570 -0.097 0.000 2.410 90 I HA 0.319 4.495 4.170 0.010 0.000 0.286 90 I C 0.251 176.343 176.117 -0.042 0.000 1.009 90 I CA -0.736 60.502 61.300 -0.103 0.000 1.111 90 I CB 1.435 39.155 38.000 -0.467 0.000 1.262 90 I HN 0.882 nan 8.210 nan 0.000 0.443 91 C N 9.087 128.416 119.300 0.048 0.000 2.394 91 C HA 0.777 5.243 4.460 0.010 0.000 0.362 91 C C 0.224 175.287 174.990 0.122 0.000 1.268 91 C CA -0.612 58.457 59.018 0.085 0.000 1.828 91 C CB -0.995 26.784 27.740 0.065 0.000 2.442 91 C HN 0.827 nan 8.230 nan 0.000 0.549 92 M N 6.727 126.425 119.600 0.164 0.000 2.259 92 M HA 0.670 5.156 4.480 0.010 0.000 0.304 92 M C 0.518 176.897 176.300 0.131 0.000 1.019 92 M CA 0.445 55.844 55.300 0.166 0.000 0.922 92 M CB 1.703 34.449 32.600 0.243 0.000 1.600 92 M HN 1.080 nan 8.290 nan 0.000 0.433 93 G N 3.105 111.964 108.800 0.099 0.000 5.347 93 G HA2 -0.261 3.705 3.960 0.010 0.000 0.299 93 G HA3 -0.261 3.705 3.960 0.010 0.000 0.299 93 G C -0.340 174.608 174.900 0.079 0.000 1.492 93 G CA 0.630 45.779 45.100 0.082 0.000 0.991 93 G HN 1.253 nan 8.290 nan 0.000 0.749 94 Q N -1.059 118.791 119.800 0.083 0.000 2.575 94 Q HA 0.747 5.093 4.340 0.010 0.000 0.290 94 Q C -1.019 175.021 176.000 0.066 0.000 0.963 94 Q CA -0.402 55.447 55.803 0.076 0.000 0.783 94 Q CB 1.891 30.676 28.738 0.079 0.000 1.467 94 Q HN 2.114 nan 8.270 nan 0.000 0.402 95 A N 0.586 123.432 122.820 0.044 0.000 2.611 95 A HA 0.813 5.139 4.320 0.010 0.000 0.282 95 A C -1.336 176.238 177.584 -0.017 0.000 1.114 95 A CA 0.088 52.141 52.037 0.026 0.000 0.800 95 A CB 1.039 20.057 19.000 0.030 0.000 1.325 95 A HN 1.018 nan 8.150 nan 0.000 0.411 96 A N 1.723 124.520 122.820 -0.039 0.000 2.401 96 A HA 0.933 5.258 4.320 0.010 0.000 0.310 96 A C 0.699 178.201 177.584 -0.137 0.000 1.075 96 A CA 0.309 52.267 52.037 -0.132 0.000 0.746 96 A CB 0.634 19.549 19.000 -0.142 0.000 1.277 96 A HN 2.234 nan 8.150 nan 0.000 0.425 97 S N -0.182 115.358 115.700 -0.267 0.000 3.949 97 S HA -0.328 4.148 4.470 0.010 0.000 0.626 97 S C 1.399 175.993 174.600 -0.010 0.000 2.168 97 S CA 1.605 59.700 58.200 -0.175 0.000 4.124 97 S CB -1.264 61.923 63.200 -0.023 0.000 0.220 97 S HN 1.954 nan 8.310 nan 0.000 0.750 98 M N 2.944 122.561 119.600 0.029 0.000 2.337 98 M HA -0.016 4.470 4.480 0.010 0.000 0.261 98 M C 1.781 178.142 176.300 0.103 0.000 1.067 98 M CA 2.510 57.844 55.300 0.058 0.000 1.074 98 M CB -1.328 31.282 32.600 0.018 0.000 1.395 98 M HN 0.634 nan 8.290 nan 0.000 0.431 99 G N -1.010 107.824 108.800 0.057 0.000 2.404 99 G HA2 -0.044 3.921 3.960 0.010 0.000 0.215 99 G HA3 -0.044 3.921 3.960 0.010 0.000 0.215 99 G C 1.544 176.474 174.900 0.050 0.000 1.174 99 G CA 0.848 45.982 45.100 0.055 0.000 0.780 99 G HN 0.657 nan 8.290 nan 0.000 0.537 100 A N 0.220 123.054 122.820 0.024 0.000 1.933 100 A HA 0.093 4.419 4.320 0.010 0.000 0.218 100 A C 2.156 179.760 177.584 0.033 0.000 1.175 100 A CA 1.484 53.525 52.037 0.006 0.000 0.628 100 A CB -0.520 18.456 19.000 -0.039 0.000 0.814 100 A HN 0.378 nan 8.150 nan 0.000 0.444 101 F N 0.632 120.542 119.950 -0.067 0.000 2.075 101 F HA -0.131 4.402 4.527 0.010 0.000 0.297 101 F C 1.928 177.675 175.800 -0.088 0.000 1.113 101 F CA 1.847 59.793 58.000 -0.089 0.000 1.218 101 F CB -0.243 38.694 39.000 -0.106 0.000 0.984 101 F HN 0.128 nan 8.300 nan 0.000 0.472 102 L N -0.188 121.147 121.223 0.188 0.000 2.191 102 L HA -0.193 4.153 4.340 0.010 0.000 0.212 102 L C 2.344 179.196 176.870 -0.031 0.000 1.103 102 L CA 0.679 55.582 54.840 0.106 0.000 0.769 102 L CB -0.773 41.381 42.059 0.158 0.000 0.908 102 L HN 0.322 nan 8.230 nan 0.000 0.438 103 L N -0.685 120.514 121.223 -0.039 0.000 2.027 103 L HA -0.171 4.175 4.340 0.010 0.000 0.206 103 L C 2.441 179.238 176.870 -0.122 0.000 1.074 103 L CA 2.154 56.960 54.840 -0.057 0.000 0.745 103 L CB -0.810 41.234 42.059 -0.025 0.000 0.898 103 L HN 0.051 nan 8.230 nan 0.000 0.433 104 T N -1.002 113.441 114.554 -0.184 0.000 3.023 104 T HA 0.053 4.409 4.350 0.010 0.000 0.266 104 T C 1.584 176.058 174.700 -0.377 0.000 1.093 104 T CA 0.789 62.755 62.100 -0.223 0.000 1.129 104 T CB -0.257 68.497 68.868 -0.190 0.000 0.899 104 T HN 0.494 nan 8.240 nan 0.000 0.491 105 A N 0.574 123.068 122.820 -0.544 0.000 2.255 105 A HA 0.470 4.796 4.320 0.010 0.000 0.206 105 A C 1.282 178.705 177.584 -0.268 0.000 1.193 105 A CA 0.324 51.938 52.037 -0.705 0.000 0.794 105 A CB -0.766 17.981 19.000 -0.422 0.000 0.794 105 A HN 0.533 nan 8.150 nan 0.000 0.481 106 G N -1.214 107.474 108.800 -0.186 0.000 2.599 106 G HA2 0.473 4.439 3.960 0.010 0.000 0.264 106 G HA3 0.473 4.439 3.960 0.010 0.000 0.264 106 G C 0.410 175.254 174.900 -0.094 0.000 1.200 106 G CA -0.030 44.996 45.100 -0.124 0.000 0.896 106 G HN 0.842 nan 8.290 nan 0.000 0.536 107 A N 0.576 123.335 122.820 -0.101 0.000 2.561 107 A HA 0.315 4.641 4.320 0.010 0.000 0.251 107 A C 0.884 178.407 177.584 -0.101 0.000 1.062 107 A CA 0.142 52.125 52.037 -0.090 0.000 0.761 107 A CB -0.053 18.882 19.000 -0.107 0.000 0.986 107 A HN 0.667 nan 8.150 nan 0.000 0.510 108 K N 2.386 122.745 120.400 -0.068 0.000 2.530 108 K HA 0.269 4.595 4.320 0.010 0.000 0.280 108 K C 1.381 177.917 176.600 -0.108 0.000 1.004 108 K CA 1.695 57.935 56.287 -0.077 0.000 1.071 108 K CB -0.283 32.184 32.500 -0.055 0.000 0.876 108 K HN 1.790 nan 8.250 nan 0.000 0.487 109 G N 3.852 112.566 108.800 -0.143 0.000 2.253 109 G HA2 -0.312 3.654 3.960 0.010 0.000 0.251 109 G HA3 -0.312 3.654 3.960 0.010 0.000 0.251 109 G C 0.233 174.967 174.900 -0.277 0.000 0.998 109 G CA 0.583 45.588 45.100 -0.159 0.000 0.621 109 G HN 0.594 nan 8.290 nan 0.000 0.524 110 K N 0.238 120.440 120.400 -0.330 0.000 2.758 110 K HA 0.324 4.650 4.320 0.010 0.000 0.208 110 K C 0.338 176.551 176.600 -0.646 0.000 1.091 110 K CA -0.369 55.645 56.287 -0.456 0.000 1.059 110 K CB 0.790 33.207 32.500 -0.138 0.000 0.801 110 K HN 0.241 nan 8.250 nan 0.000 0.470 111 R N 0.769 120.825 120.500 -0.739 0.000 2.310 111 R HA 0.417 4.763 4.340 0.010 0.000 0.324 111 R C -0.858 175.066 176.300 -0.628 0.000 0.955 111 R CA -0.413 55.398 56.100 -0.483 0.000 0.830 111 R CB 0.718 30.862 30.300 -0.260 0.000 1.154 111 R HN -0.043 nan 8.270 nan 0.000 0.458 112 F N 0.473 120.400 119.950 -0.039 0.000 2.613 112 F HA 0.602 5.135 4.527 0.010 0.000 0.342 112 F C 0.067 175.853 175.800 -0.025 0.000 1.066 112 F CA -0.977 57.006 58.000 -0.027 0.000 1.002 112 F CB 1.666 40.647 39.000 -0.031 0.000 1.319 112 F HN 0.296 nan 8.300 nan 0.000 0.495 113 C N 2.177 121.612 119.300 0.225 0.000 2.551 113 C HA 0.575 5.040 4.460 0.010 0.000 0.332 113 C C -0.382 174.676 174.990 0.114 0.000 1.139 113 C CA -0.939 58.154 59.018 0.126 0.000 1.328 113 C CB 0.383 28.176 27.740 0.088 0.000 1.903 113 C HN 0.631 nan 8.230 nan 0.000 0.459 114 L N 5.995 127.272 121.223 0.089 0.000 2.436 114 L HA 0.243 4.589 4.340 0.010 0.000 0.265 114 L C -1.203 175.697 176.870 0.049 0.000 1.168 114 L CA -1.090 53.786 54.840 0.059 0.000 0.815 114 L CB 0.930 43.029 42.059 0.067 0.000 1.109 114 L HN 0.484 nan 8.230 nan 0.000 0.462 115 P HA -0.219 nan 4.420 nan 0.000 0.218 115 P C 0.168 177.485 177.300 0.028 0.000 1.165 115 P CA 1.789 64.903 63.100 0.023 0.000 0.922 115 P CB 0.091 31.790 31.700 -0.001 0.000 0.794 116 N N -1.578 117.138 118.700 0.026 0.000 2.295 116 N HA 0.075 4.821 4.740 0.010 0.000 0.221 116 N C -0.294 175.240 175.510 0.039 0.000 1.129 116 N CA -0.225 52.842 53.050 0.028 0.000 0.836 116 N CB -0.062 38.436 38.487 0.019 0.000 1.040 116 N HN 0.195 nan 8.380 nan 0.000 0.494 117 S N 0.100 115.830 115.700 0.050 0.000 2.601 117 S HA 0.403 4.879 4.470 0.010 0.000 0.271 117 S C 0.141 174.779 174.600 0.063 0.000 1.305 117 S CA -0.689 57.547 58.200 0.062 0.000 1.022 117 S CB 1.739 64.982 63.200 0.072 0.000 0.940 117 S HN 0.136 nan 8.310 nan 0.000 0.525 118 R N 0.527 121.073 120.500 0.075 0.000 2.670 118 R HA 0.692 5.038 4.340 0.010 0.000 0.289 118 R C -1.482 174.875 176.300 0.094 0.000 0.965 118 R CA -0.802 55.357 56.100 0.099 0.000 0.899 118 R CB 2.076 32.457 30.300 0.134 0.000 1.173 118 R HN 0.533 nan 8.270 nan 0.000 0.456 119 V N 3.808 123.768 119.914 0.076 0.000 2.628 119 V HA 0.524 4.650 4.120 0.010 0.000 0.306 119 V C -0.212 175.848 176.094 -0.057 0.000 1.045 119 V CA -0.728 61.577 62.300 0.008 0.000 0.905 119 V CB 1.863 33.679 31.823 -0.013 0.000 0.997 119 V HN 0.717 nan 8.190 nan 0.000 0.436 120 M N 6.336 125.822 119.600 -0.191 0.000 2.457 120 M HA 0.749 5.235 4.480 0.010 0.000 0.300 120 M C -1.677 174.373 176.300 -0.416 0.000 1.141 120 M CA -0.638 54.387 55.300 -0.458 0.000 0.901 120 M CB 2.147 34.294 32.600 -0.755 0.000 1.687 120 M HN 0.793 nan 8.290 nan 0.000 0.449 121 I N 0.812 121.130 120.570 -0.422 0.000 2.828 121 I HA 0.739 4.915 4.170 0.010 0.000 0.302 121 I C -1.194 174.780 176.117 -0.239 0.000 1.101 121 I CA -0.495 60.612 61.300 -0.322 0.000 1.031 121 I CB 2.480 40.378 38.000 -0.169 0.000 1.231 121 I HN 1.000 nan 8.210 nan 0.000 0.427 122 H N 1.754 120.771 119.070 -0.088 0.000 2.954 122 H HA 0.389 4.951 4.556 0.010 0.000 0.262 122 H C -1.778 173.525 175.328 -0.041 0.000 1.515 122 H CA -1.173 54.834 56.048 -0.070 0.000 1.179 122 H CB 0.989 30.700 29.762 -0.085 0.000 1.888 122 H HN 0.778 nan 8.280 nan 0.000 0.645 123 Q N 0.484 120.341 119.800 0.094 0.000 2.204 123 Q HA 0.562 4.907 4.340 0.010 0.000 0.254 123 Q C -2.805 173.118 176.000 -0.129 0.000 0.981 123 Q CA -2.021 53.777 55.803 -0.009 0.000 0.897 123 Q CB 1.470 30.189 28.738 -0.032 0.000 1.273 123 Q HN 0.275 nan 8.270 nan 0.000 0.464 124 P HA 0.026 nan 4.420 nan 0.000 0.267 124 P C -1.075 176.139 177.300 -0.143 0.000 1.200 124 P CA 0.207 63.242 63.100 -0.107 0.000 0.772 124 P CB 0.400 32.054 31.700 -0.077 0.000 0.855 125 L N 1.623 122.765 121.223 -0.135 0.000 2.334 125 L HA 0.823 5.169 4.340 0.010 0.000 0.276 125 L C 0.817 177.651 176.870 -0.059 0.000 1.014 125 L CA -0.170 54.600 54.840 -0.115 0.000 0.815 125 L CB 2.024 44.005 42.059 -0.129 0.000 1.268 125 L HN 0.539 nan 8.230 nan 0.000 0.428 126 G N 0.495 109.273 108.800 -0.037 0.000 2.721 126 G HA2 0.791 4.757 3.960 0.010 0.000 0.296 126 G HA3 0.791 4.757 3.960 0.010 0.000 0.296 126 G C -1.415 173.492 174.900 0.012 0.000 1.383 126 G CA -0.329 44.767 45.100 -0.007 0.000 0.788 126 G HN 0.852 nan 8.290 nan 0.000 0.500 127 G N -1.890 106.936 108.800 0.043 0.000 2.616 127 G HA2 0.647 4.612 3.960 0.010 0.000 0.294 127 G HA3 0.647 4.612 3.960 0.010 0.000 0.294 127 G C -2.352 172.627 174.900 0.133 0.000 1.489 127 G CA -0.367 44.768 45.100 0.058 0.000 0.836 127 G HN 1.536 nan 8.290 nan 0.000 0.527 128 Y N -0.166 120.098 120.300 -0.061 0.000 2.662 128 Y HA 0.650 5.206 4.550 0.010 0.000 0.334 128 Y C -1.373 174.475 175.900 -0.085 0.000 1.185 128 Y CA -0.746 57.290 58.100 -0.108 0.000 1.074 128 Y CB 1.598 39.968 38.460 -0.150 0.000 1.330 128 Y HN 0.714 nan 8.280 nan 0.000 0.458 129 Q N 2.062 121.275 119.800 -0.980 0.000 2.456 129 Q HA 0.764 5.110 4.340 0.010 0.000 0.283 129 Q C -0.698 174.738 176.000 -0.940 0.000 1.084 129 Q CA -0.608 54.787 55.803 -0.680 0.000 0.801 129 Q CB 3.160 31.675 28.738 -0.373 0.000 1.434 129 Q HN 1.206 nan 8.270 nan 0.000 0.419 130 G N 0.507 109.036 108.800 -0.452 0.000 2.293 130 G HA2 -0.104 3.862 3.960 0.010 0.000 0.282 130 G HA3 -0.104 3.862 3.960 0.010 0.000 0.282 130 G C -1.430 173.407 174.900 -0.105 0.000 1.299 130 G CA -1.029 43.901 45.100 -0.283 0.000 1.018 130 G HN 0.453 nan 8.290 nan 0.000 0.478 131 Q N 0.100 119.889 119.800 -0.017 0.000 2.392 131 Q HA 0.441 4.787 4.340 0.010 0.000 0.262 131 Q C 1.762 177.801 176.000 0.065 0.000 1.003 131 Q CA 0.244 56.063 55.803 0.026 0.000 0.888 131 Q CB 1.313 30.076 28.738 0.042 0.000 1.260 131 Q HN 1.143 nan 8.270 nan 0.000 0.435 132 A N 2.643 125.490 122.820 0.045 0.000 1.927 132 A HA -0.245 4.081 4.320 0.010 0.000 0.220 132 A C 2.039 179.667 177.584 0.075 0.000 1.185 132 A CA 2.462 54.531 52.037 0.054 0.000 0.639 132 A CB -0.879 18.141 19.000 0.033 0.000 0.820 132 A HN 0.862 nan 8.150 nan 0.000 0.451 133 T N 0.118 114.713 114.554 0.068 0.000 2.720 133 T HA -0.136 4.220 4.350 0.010 0.000 0.268 133 T C 1.442 176.204 174.700 0.104 0.000 1.037 133 T CA 1.569 63.709 62.100 0.068 0.000 1.144 133 T CB -0.396 68.504 68.868 0.054 0.000 0.864 133 T HN 0.522 nan 8.240 nan 0.000 0.444 134 D N 0.740 121.240 120.400 0.167 0.000 2.162 134 D HA 0.088 4.734 4.640 0.010 0.000 0.203 134 D C 2.129 178.647 176.300 0.363 0.000 0.967 134 D CA 0.506 54.677 54.000 0.285 0.000 0.840 134 D CB -0.275 40.770 40.800 0.408 0.000 0.972 134 D HN 0.356 nan 8.370 nan 0.000 0.482 135 I N 1.227 122.006 120.570 0.348 0.000 2.208 135 I HA -0.261 3.914 4.170 0.010 0.000 0.245 135 I C 2.519 178.737 176.117 0.169 0.000 1.097 135 I CA 1.162 62.658 61.300 0.328 0.000 1.363 135 I CB -0.154 37.969 38.000 0.206 0.000 1.051 135 I HN 0.008 nan 8.210 nan 0.000 0.413 136 E N 1.574 121.838 120.200 0.106 0.000 2.031 136 E HA -0.236 4.119 4.350 0.010 0.000 0.193 136 E C 2.331 178.938 176.600 0.011 0.000 0.994 136 E CA 1.462 57.891 56.400 0.049 0.000 0.800 136 E CB -0.085 29.635 29.700 0.033 0.000 0.752 136 E HN 0.414 nan 8.360 nan 0.000 0.447 137 I N 0.867 121.435 120.570 -0.003 0.000 2.151 137 I HA -0.333 3.843 4.170 0.010 0.000 0.243 137 I C 2.467 178.453 176.117 -0.219 0.000 1.080 137 I CA 1.442 62.680 61.300 -0.103 0.000 1.339 137 I CB -0.378 37.551 38.000 -0.118 0.000 1.039 137 I HN 0.312 nan 8.210 nan 0.000 0.409 138 H N -0.065 118.883 119.070 -0.204 0.000 2.462 138 H HA 0.028 4.590 4.556 0.010 0.000 0.292 138 H C 2.297 177.536 175.328 -0.147 0.000 1.049 138 H CA 1.243 57.123 56.048 -0.278 0.000 1.334 138 H CB 0.098 29.474 29.762 -0.642 0.000 1.404 138 H HN 0.382 nan 8.280 nan 0.000 0.544 139 A N 1.324 124.152 122.820 0.014 0.000 1.898 139 A HA -0.134 4.192 4.320 0.010 0.000 0.216 139 A C 2.473 180.045 177.584 -0.020 0.000 1.181 139 A CA 0.831 52.876 52.037 0.012 0.000 0.620 139 A CB -0.321 18.698 19.000 0.032 0.000 0.819 139 A HN 0.245 nan 8.150 nan 0.000 0.442 140 R N -0.800 119.678 120.500 -0.037 0.000 2.083 140 R HA -0.176 4.170 4.340 0.010 0.000 0.237 140 R C 2.265 178.530 176.300 -0.058 0.000 1.137 140 R CA 1.626 57.699 56.100 -0.044 0.000 0.951 140 R CB -0.271 29.997 30.300 -0.052 0.000 0.851 140 R HN 0.563 nan 8.270 nan 0.000 0.434 141 E N 1.071 121.217 120.200 -0.089 0.000 2.070 141 E HA -0.192 4.164 4.350 0.010 0.000 0.197 141 E C 1.735 178.293 176.600 -0.070 0.000 1.004 141 E CA 1.107 57.447 56.400 -0.100 0.000 0.805 141 E CB -0.308 29.293 29.700 -0.165 0.000 0.744 141 E HN 0.115 nan 8.360 nan 0.000 0.451 142 I N 0.421 120.958 120.570 -0.054 0.000 2.361 142 I HA -0.207 3.969 4.170 0.010 0.000 0.251 142 I C 1.999 178.092 176.117 -0.040 0.000 1.133 142 I CA 1.130 62.405 61.300 -0.042 0.000 1.413 142 I CB -0.617 37.369 38.000 -0.024 0.000 1.073 142 I HN 0.223 nan 8.210 nan 0.000 0.424 143 L N -0.404 120.798 121.223 -0.035 0.000 2.179 143 L HA -0.170 4.176 4.340 0.010 0.000 0.208 143 L C 2.420 179.271 176.870 -0.031 0.000 1.096 143 L CA 0.838 55.661 54.840 -0.029 0.000 0.779 143 L CB -0.470 41.576 42.059 -0.022 0.000 0.922 143 L HN 0.113 nan 8.230 nan 0.000 0.443 144 K N -0.161 120.216 120.400 -0.038 0.000 2.025 144 K HA -0.130 4.196 4.320 0.010 0.000 0.207 144 K C 2.076 178.651 176.600 -0.041 0.000 1.049 144 K CA 1.133 57.398 56.287 -0.037 0.000 0.933 144 K CB -0.200 32.274 32.500 -0.044 0.000 0.714 144 K HN 0.029 nan 8.250 nan 0.000 0.438 145 V N 1.983 121.865 119.914 -0.053 0.000 2.332 145 V HA -0.303 3.823 4.120 0.010 0.000 0.248 145 V C 2.333 178.387 176.094 -0.066 0.000 1.055 145 V CA 1.883 64.142 62.300 -0.068 0.000 1.038 145 V CB -0.398 31.379 31.823 -0.078 0.000 0.651 145 V HN 0.363 nan 8.190 nan 0.000 0.450 146 K N 0.039 120.409 120.400 -0.051 0.000 2.147 146 K HA -0.127 4.199 4.320 0.010 0.000 0.205 146 K C 2.047 178.635 176.600 -0.020 0.000 1.049 146 K CA 1.575 57.839 56.287 -0.037 0.000 0.936 146 K CB -0.430 32.053 32.500 -0.029 0.000 0.722 146 K HN 0.500 nan 8.250 nan 0.000 0.446 147 G N 0.798 109.587 108.800 -0.018 0.000 2.396 147 G HA2 -0.224 3.742 3.960 0.010 0.000 0.214 147 G HA3 -0.224 3.742 3.960 0.010 0.000 0.214 147 G C 1.581 176.482 174.900 0.001 0.000 1.166 147 G CA 0.477 45.574 45.100 -0.005 0.000 0.793 147 G HN 0.235 nan 8.290 nan 0.000 0.533 148 R N 0.016 120.508 120.500 -0.012 0.000 2.075 148 R HA 0.069 4.415 4.340 0.010 0.000 0.232 148 R C 2.452 178.755 176.300 0.005 0.000 1.126 148 R CA 1.225 57.324 56.100 -0.003 0.000 0.963 148 R CB -0.560 29.729 30.300 -0.019 0.000 0.858 148 R HN 0.211 nan 8.270 nan 0.000 0.435 149 M N 1.038 120.613 119.600 -0.041 0.000 2.080 149 M HA -0.114 4.372 4.480 0.010 0.000 0.260 149 M C 1.633 177.989 176.300 0.094 0.000 1.068 149 M CA 1.586 56.858 55.300 -0.047 0.000 1.109 149 M CB -1.373 31.137 32.600 -0.150 0.000 1.342 149 M HN 0.168 nan 8.290 nan 0.000 0.405 150 N N 0.557 119.293 118.700 0.061 0.000 2.205 150 N HA -0.147 4.598 4.740 0.010 0.000 0.186 150 N C 1.626 177.187 175.510 0.085 0.000 1.015 150 N CA 1.077 54.175 53.050 0.081 0.000 0.862 150 N CB -0.202 38.316 38.487 0.051 0.000 0.986 150 N HN 0.543 nan 8.380 nan 0.000 0.429 151 E N 0.468 120.711 120.200 0.072 0.000 2.072 151 E HA -0.027 4.329 4.350 0.010 0.000 0.190 151 E C 2.022 178.675 176.600 0.088 0.000 0.982 151 E CA 0.481 56.918 56.400 0.062 0.000 0.803 151 E CB -0.024 29.703 29.700 0.045 0.000 0.755 151 E HN 0.306 nan 8.360 nan 0.000 0.453 152 L N 0.376 121.689 121.223 0.150 0.000 2.056 152 L HA -0.158 4.187 4.340 0.010 0.000 0.207 152 L C 2.625 179.632 176.870 0.229 0.000 1.078 152 L CA 0.689 55.661 54.840 0.221 0.000 0.749 152 L CB -0.441 41.812 42.059 0.322 0.000 0.901 152 L HN 0.244 nan 8.230 nan 0.000 0.433 153 M N -0.032 119.698 119.600 0.217 0.000 2.106 153 M HA -0.211 4.275 4.480 0.010 0.000 0.259 153 M C 2.477 178.834 176.300 0.095 0.000 1.068 153 M CA 2.170 57.556 55.300 0.143 0.000 1.100 153 M CB -1.098 31.609 32.600 0.177 0.000 1.351 153 M HN 0.313 nan 8.290 nan 0.000 0.404 154 A N -0.219 122.643 122.820 0.070 0.000 1.872 154 A HA -0.135 4.190 4.320 0.010 0.000 0.214 154 A C 2.167 179.742 177.584 -0.014 0.000 1.187 154 A CA 1.301 53.346 52.037 0.014 0.000 0.614 154 A CB -0.980 18.024 19.000 0.008 0.000 0.826 154 A HN 0.434 nan 8.150 nan 0.000 0.442 155 L N -0.228 120.982 121.223 -0.022 0.000 1.976 155 L HA -0.299 4.047 4.340 0.010 0.000 0.223 155 L C 2.302 179.085 176.870 -0.145 0.000 1.081 155 L CA 2.945 57.720 54.840 -0.108 0.000 0.784 155 L CB -0.949 41.009 42.059 -0.168 0.000 0.896 155 L HN 0.574 nan 8.230 nan 0.000 0.438 156 H N -1.589 117.451 119.070 -0.051 0.000 2.457 156 H HA -0.072 4.490 4.556 0.010 0.000 0.294 156 H C 2.072 177.351 175.328 -0.082 0.000 1.064 156 H CA 1.676 57.678 56.048 -0.076 0.000 1.330 156 H CB -0.230 29.459 29.762 -0.123 0.000 1.395 156 H HN 0.637 nan 8.280 nan 0.000 0.541 157 T N -4.620 109.953 114.554 0.032 0.000 3.051 157 T HA 0.247 4.603 4.350 0.010 0.000 0.255 157 T C 1.979 176.620 174.700 -0.098 0.000 1.085 157 T CA 0.580 62.660 62.100 -0.034 0.000 1.109 157 T CB 0.313 69.144 68.868 -0.060 0.000 0.921 157 T HN 0.492 nan 8.240 nan 0.000 0.488 158 G N 0.823 109.568 108.800 -0.091 0.000 2.213 158 G HA2 -0.206 3.759 3.960 0.010 0.000 0.236 158 G HA3 -0.206 3.759 3.960 0.010 0.000 0.236 158 G C 0.070 174.893 174.900 -0.128 0.000 0.991 158 G CA -0.068 44.972 45.100 -0.101 0.000 0.629 158 G HN 0.632 nan 8.290 nan 0.000 0.517 159 Q N 1.131 120.824 119.800 -0.179 0.000 2.368 159 Q HA 0.497 4.843 4.340 0.010 0.000 0.237 159 Q C 1.048 176.987 176.000 -0.101 0.000 0.987 159 Q CA 0.503 56.188 55.803 -0.197 0.000 0.896 159 Q CB 1.322 29.859 28.738 -0.335 0.000 1.241 159 Q HN 0.802 nan 8.270 nan 0.000 0.485 160 S N 0.428 116.083 115.700 -0.076 0.000 2.584 160 S HA 0.031 4.507 4.470 0.010 0.000 0.270 160 S C 1.111 175.700 174.600 -0.019 0.000 1.346 160 S CA -0.613 57.563 58.200 -0.039 0.000 1.018 160 S CB 0.492 63.675 63.200 -0.027 0.000 0.899 160 S HN 0.573 nan 8.310 nan 0.000 0.542 161 L N 1.740 122.959 121.223 -0.006 0.000 1.943 161 L HA -0.050 4.295 4.340 0.010 0.000 0.215 161 L C 2.657 179.537 176.870 0.018 0.000 1.074 161 L CA 2.554 57.400 54.840 0.010 0.000 0.759 161 L CB -1.579 40.485 42.059 0.009 0.000 0.888 161 L HN 1.052 nan 8.230 nan 0.000 0.433 162 E N -1.111 119.097 120.200 0.013 0.000 2.136 162 E HA -0.404 3.951 4.350 0.010 0.000 0.208 162 E C 2.190 178.807 176.600 0.029 0.000 1.035 162 E CA 1.995 58.406 56.400 0.018 0.000 0.838 162 E CB -0.205 29.502 29.700 0.012 0.000 0.748 162 E HN 0.583 nan 8.360 nan 0.000 0.459 163 Q N 0.172 119.987 119.800 0.024 0.000 2.135 163 Q HA -0.163 4.183 4.340 0.010 0.000 0.204 163 Q C 1.979 178.030 176.000 0.086 0.000 0.981 163 Q CA 1.556 57.385 55.803 0.043 0.000 0.856 163 Q CB -0.150 28.594 28.738 0.011 0.000 0.902 163 Q HN 0.367 nan 8.270 nan 0.000 0.425 164 I N 0.773 121.390 120.570 0.078 0.000 2.315 164 I HA -0.209 3.967 4.170 0.010 0.000 0.248 164 I C 1.866 178.039 176.117 0.094 0.000 1.117 164 I CA 1.468 62.840 61.300 0.120 0.000 1.404 164 I CB -1.178 36.882 38.000 0.101 0.000 1.071 164 I HN 0.403 nan 8.210 nan 0.000 0.419 165 E N 0.451 120.689 120.200 0.064 0.000 2.153 165 E HA -0.203 4.153 4.350 0.010 0.000 0.194 165 E C 2.282 178.911 176.600 0.048 0.000 0.988 165 E CA 0.899 57.329 56.400 0.048 0.000 0.811 165 E CB -0.118 29.602 29.700 0.034 0.000 0.746 165 E HN 0.508 nan 8.360 nan 0.000 0.466 166 R N 0.772 121.305 120.500 0.056 0.000 2.075 166 R HA -0.052 4.294 4.340 0.010 0.000 0.226 166 R C 1.406 177.738 176.300 0.054 0.000 1.114 166 R CA 1.154 57.285 56.100 0.051 0.000 0.972 166 R CB 0.070 30.401 30.300 0.052 0.000 0.869 166 R HN 0.125 nan 8.270 nan 0.000 0.437 167 D N -0.166 120.279 120.400 0.075 0.000 2.363 167 D HA -0.042 4.604 4.640 0.010 0.000 0.226 167 D C 0.973 177.287 176.300 0.023 0.000 1.020 167 D CA 0.945 54.973 54.000 0.047 0.000 0.892 167 D CB 0.410 41.243 40.800 0.055 0.000 0.900 167 D HN 0.365 nan 8.370 nan 0.000 0.531 168 T N -2.899 111.681 114.554 0.044 0.000 3.003 168 T HA 0.084 4.440 4.350 0.010 0.000 0.261 168 T C 1.486 176.215 174.700 0.047 0.000 1.003 168 T CA -0.298 61.831 62.100 0.047 0.000 0.917 168 T CB 0.619 69.526 68.868 0.065 0.000 1.084 168 T HN -0.201 nan 8.240 nan 0.000 0.522 169 E N 1.889 122.108 120.200 0.032 0.000 2.110 169 E HA 0.082 4.438 4.350 0.010 0.000 0.193 169 E C 0.845 177.457 176.600 0.019 0.000 0.988 169 E CA 0.926 57.339 56.400 0.020 0.000 0.804 169 E CB 0.169 29.880 29.700 0.018 0.000 0.745 169 E HN 0.585 nan 8.360 nan 0.000 0.458 170 R N 0.505 121.022 120.500 0.027 0.000 2.854 170 R HA 0.211 4.557 4.340 0.010 0.000 0.271 170 R C -0.698 175.621 176.300 0.032 0.000 0.994 170 R CA -0.875 55.244 56.100 0.031 0.000 0.945 170 R CB 1.209 31.527 30.300 0.030 0.000 1.194 170 R HN -0.089 nan 8.270 nan 0.000 0.476 171 D N 1.474 121.895 120.400 0.035 0.000 2.525 171 D HA -0.013 4.633 4.640 0.010 0.000 0.235 171 D C -0.189 176.047 176.300 -0.107 0.000 1.137 171 D CA 0.794 54.758 54.000 -0.060 0.000 0.868 171 D CB 0.654 41.410 40.800 -0.073 0.000 1.180 171 D HN 0.155 nan 8.370 nan 0.000 0.465 172 R N 1.958 122.310 120.500 -0.248 0.000 2.502 172 R HA 0.330 4.676 4.340 0.010 0.000 0.298 172 R C -1.558 174.575 176.300 -0.278 0.000 1.018 172 R CA -0.519 55.484 56.100 -0.162 0.000 0.899 172 R CB 0.329 30.546 30.300 -0.138 0.000 1.181 172 R HN 0.127 nan 8.270 nan 0.000 0.444 173 F N 4.089 123.995 119.950 -0.073 0.000 2.377 173 F HA 0.540 5.073 4.527 0.010 0.000 0.328 173 F C 0.002 175.747 175.800 -0.092 0.000 1.094 173 F CA -0.549 57.407 58.000 -0.074 0.000 1.093 173 F CB 1.161 40.134 39.000 -0.045 0.000 1.214 173 F HN 0.203 nan 8.300 nan 0.000 0.518 174 L N 1.933 123.211 121.223 0.091 0.000 2.438 174 L HA 0.374 4.720 4.340 0.010 0.000 0.270 174 L C -0.249 176.653 176.870 0.053 0.000 0.972 174 L CA -0.681 54.166 54.840 0.012 0.000 0.831 174 L CB 2.163 44.172 42.059 -0.084 0.000 1.273 174 L HN 0.763 nan 8.230 nan 0.000 0.405 175 S N 1.709 117.437 115.700 0.048 0.000 2.608 175 S HA 0.446 4.922 4.470 0.010 0.000 0.261 175 S C 1.259 175.886 174.600 0.044 0.000 1.314 175 S CA -0.008 58.220 58.200 0.047 0.000 0.992 175 S CB 1.513 64.735 63.200 0.036 0.000 0.935 175 S HN 0.716 nan 8.310 nan 0.000 0.564 176 A N 2.343 125.190 122.820 0.046 0.000 1.852 176 A HA -0.047 4.279 4.320 0.010 0.000 0.217 176 A C 0.263 177.877 177.584 0.051 0.000 1.215 176 A CA 1.859 53.926 52.037 0.050 0.000 0.641 176 A CB -2.377 16.653 19.000 0.050 0.000 0.838 176 A HN 0.837 nan 8.150 nan 0.000 0.450 177 P HA -0.200 nan 4.420 nan 0.000 0.217 177 P C 0.898 178.230 177.300 0.054 0.000 1.148 177 P CA 1.716 64.846 63.100 0.049 0.000 0.828 177 P CB -0.285 31.441 31.700 0.043 0.000 0.783 178 E N -0.341 119.890 120.200 0.051 0.000 2.338 178 E HA -0.038 4.318 4.350 0.010 0.000 0.197 178 E C 2.023 178.671 176.600 0.079 0.000 1.007 178 E CA 0.821 57.257 56.400 0.059 0.000 0.849 178 E CB -0.259 29.464 29.700 0.039 0.000 0.774 178 E HN 0.280 nan 8.360 nan 0.000 0.506 179 A N 0.485 123.346 122.820 0.067 0.000 2.132 179 A HA 0.030 4.355 4.320 0.010 0.000 0.213 179 A C 2.236 179.875 177.584 0.091 0.000 1.154 179 A CA 0.209 52.296 52.037 0.083 0.000 0.753 179 A CB 0.185 19.213 19.000 0.048 0.000 0.826 179 A HN 0.061 nan 8.150 nan 0.000 0.469 180 V N -0.397 119.560 119.914 0.071 0.000 2.379 180 V HA -0.167 3.959 4.120 0.010 0.000 0.243 180 V C 2.380 178.510 176.094 0.060 0.000 1.035 180 V CA 1.894 64.225 62.300 0.052 0.000 1.035 180 V CB -0.479 31.372 31.823 0.046 0.000 0.673 180 V HN 0.675 nan 8.190 nan 0.000 0.457 181 E N -0.376 119.870 120.200 0.077 0.000 2.038 181 E HA -0.298 4.058 4.350 0.010 0.000 0.195 181 E C 2.148 178.808 176.600 0.101 0.000 1.000 181 E CA 1.917 58.363 56.400 0.078 0.000 0.803 181 E CB -0.251 29.500 29.700 0.085 0.000 0.750 181 E HN 0.654 nan 8.360 nan 0.000 0.448 182 Y N -0.069 120.234 120.300 0.004 0.000 2.465 182 Y HA -0.113 4.443 4.550 0.010 0.000 0.289 182 Y C 1.257 177.154 175.900 -0.005 0.000 1.150 182 Y CA 1.600 59.701 58.100 0.002 0.000 1.293 182 Y CB 0.045 38.507 38.460 0.003 0.000 0.977 182 Y HN 0.287 nan 8.280 nan 0.000 0.556 183 G N -0.200 108.629 108.800 0.049 0.000 2.132 183 G HA2 -0.313 3.653 3.960 0.010 0.000 0.234 183 G HA3 -0.313 3.653 3.960 0.010 0.000 0.234 183 G C 0.832 175.747 174.900 0.025 0.000 0.989 183 G CA 0.391 45.480 45.100 -0.018 0.000 0.676 183 G HN 0.499 nan 8.290 nan 0.000 0.522 184 L N -0.278 121.010 121.223 0.109 0.000 2.162 184 L HA 0.472 4.818 4.340 0.010 0.000 0.205 184 L C 1.504 178.377 176.870 0.006 0.000 1.086 184 L CA 1.563 56.456 54.840 0.089 0.000 0.778 184 L CB 0.301 42.444 42.059 0.140 0.000 0.928 184 L HN 0.628 nan 8.230 nan 0.000 0.446 185 V N -5.606 114.307 119.914 -0.000 0.000 3.102 185 V HA 0.423 4.548 4.120 0.010 0.000 0.312 185 V C -0.099 175.954 176.094 -0.068 0.000 1.135 185 V CA -0.827 61.441 62.300 -0.054 0.000 1.022 185 V CB 1.600 33.407 31.823 -0.027 0.000 1.056 185 V HN -0.044 nan 8.190 nan 0.000 0.436 186 D N 1.163 121.475 120.400 -0.147 0.000 2.197 186 D HA 0.142 4.788 4.640 0.010 0.000 0.212 186 D C 0.873 177.136 176.300 -0.061 0.000 0.963 186 D CA 1.720 55.641 54.000 -0.132 0.000 0.864 186 D CB 0.602 41.266 40.800 -0.227 0.000 1.009 186 D HN 0.849 nan 8.370 nan 0.000 0.479 187 S N -0.669 115.009 115.700 -0.037 0.000 2.656 187 S HA 0.561 5.037 4.470 0.010 0.000 0.273 187 S C -0.584 174.136 174.600 0.200 0.000 1.168 187 S CA -0.912 57.352 58.200 0.106 0.000 0.817 187 S CB 1.857 65.165 63.200 0.180 0.000 1.146 187 S HN -0.034 nan 8.310 nan 0.000 0.475 188 I N 0.930 121.606 120.570 0.177 0.000 2.498 188 I HA 0.427 4.603 4.170 0.010 0.000 0.301 188 I C -0.757 175.447 176.117 0.144 0.000 0.984 188 I CA -0.965 60.426 61.300 0.152 0.000 1.204 188 I CB 1.331 39.384 38.000 0.090 0.000 1.362 188 I HN 0.440 nan 8.210 nan 0.000 0.471 189 L N 4.124 125.395 121.223 0.080 0.000 2.331 189 L HA 0.486 4.832 4.340 0.010 0.000 0.275 189 L C 0.368 177.222 176.870 -0.027 0.000 1.022 189 L CA -0.027 54.797 54.840 -0.027 0.000 0.812 189 L CB 1.977 43.960 42.059 -0.126 0.000 1.257 189 L HN 0.701 nan 8.230 nan 0.000 0.435 190 T N -1.759 112.765 114.554 -0.050 0.000 3.449 190 T HA 0.182 4.537 4.350 0.010 0.000 0.268 190 T C -0.484 174.033 174.700 -0.306 0.000 0.996 190 T CA -0.054 61.975 62.100 -0.118 0.000 1.125 190 T CB 0.349 69.217 68.868 -0.001 0.000 1.172 190 T HN 0.464 nan 8.240 nan 0.000 0.430 191 H N 0.760 119.825 119.070 -0.009 0.000 2.717 191 H HA 0.642 5.204 4.556 0.010 0.000 0.366 191 H C -0.499 174.813 175.328 -0.027 0.000 1.132 191 H CA -0.908 55.132 56.048 -0.012 0.000 1.180 191 H CB 1.441 31.199 29.762 -0.006 0.000 1.678 191 H HN -0.009 nan 8.280 nan 0.000 0.537 192 R N 2.846 123.394 120.500 0.080 0.000 2.474 192 R HA 0.066 4.412 4.340 0.010 0.000 0.339 192 R C -0.938 175.383 176.300 0.036 0.000 1.033 192 R CA 0.263 56.376 56.100 0.021 0.000 0.997 192 R CB -0.627 29.679 30.300 0.009 0.000 0.963 192 R HN 0.548 nan 8.270 nan 0.000 0.438 193 N N 0.000 118.712 118.700 0.020 0.000 1.763 193 N HA 0.000 4.746 4.740 0.010 0.000 0.220 193 N CA 0.000 53.061 53.050 0.019 0.000 0.885 193 N CB 0.000 38.505 38.487 0.031 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667