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_E 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 0.000 176.348 176.300 0.080 0.000 0.893 15 R CA 0.000 56.142 56.100 0.069 0.000 0.921 15 R CB 0.000 30.343 30.300 0.071 0.000 0.687 16 S N 0.152 115.906 115.700 0.089 0.000 2.843 16 S HA 0.184 4.652 4.470 -0.003 0.000 0.249 16 S C 0.384 175.033 174.600 0.082 0.000 1.047 16 S CA -0.488 57.743 58.200 0.051 0.000 1.042 16 S CB 0.322 63.530 63.200 0.013 0.000 0.936 16 S HN 0.438 nan 8.310 nan 0.000 0.531 17 F N 3.031 122.967 119.950 -0.023 0.000 2.325 17 F HA 0.186 4.715 4.527 0.003 0.000 0.299 17 F C 0.489 176.278 175.800 -0.020 0.000 1.090 17 F CA 0.883 58.871 58.000 -0.018 0.000 1.392 17 F CB 0.259 39.254 39.000 -0.007 0.000 1.053 17 F HN 0.266 nan 8.300 nan 0.000 0.521 18 D N 0.153 120.525 120.400 -0.047 0.000 2.846 18 D HA 0.063 4.701 4.640 -0.003 0.000 0.279 18 D C 1.275 177.537 176.300 -0.064 0.000 1.222 18 D CA -0.180 53.749 54.000 -0.119 0.000 0.769 18 D CB -0.424 40.339 40.800 -0.063 0.000 1.299 18 D HN 0.111 nan 8.370 nan 0.000 0.537 19 I N 1.838 122.315 120.570 -0.156 0.000 2.237 19 I HA -0.398 3.770 4.170 -0.003 0.000 0.245 19 I C 1.139 177.147 176.117 -0.182 0.000 1.013 19 I CA 2.062 63.221 61.300 -0.234 0.000 1.298 19 I CB -0.296 37.430 38.000 -0.456 0.000 0.995 19 I HN 0.336 nan 8.210 nan 0.000 0.422 20 Y N 0.132 120.432 120.300 0.000 0.000 2.293 20 Y HA -0.124 4.424 4.550 -0.003 0.000 0.291 20 Y C 2.758 178.707 175.900 0.081 0.000 1.137 20 Y CA 1.432 59.570 58.100 0.064 0.000 1.202 20 Y CB -1.016 37.463 38.460 0.032 0.000 0.990 20 Y HN 0.175 nan 8.280 nan 0.000 0.537 21 S N -0.300 115.506 115.700 0.176 0.000 2.368 21 S HA -0.166 4.302 4.470 -0.003 0.000 0.224 21 S C 2.072 176.740 174.600 0.113 0.000 1.029 21 S CA 1.202 59.469 58.200 0.112 0.000 0.988 21 S CB -0.214 63.033 63.200 0.078 0.000 0.838 21 S HN 0.243 nan 8.310 nan 0.000 0.462 22 R N 1.983 122.541 120.500 0.097 0.000 2.081 22 R HA 0.104 4.442 4.340 -0.003 0.000 0.235 22 R C 1.890 178.255 176.300 0.107 0.000 1.131 22 R CA 1.421 57.573 56.100 0.087 0.000 0.960 22 R CB -1.127 29.206 30.300 0.055 0.000 0.856 22 R HN 0.416 nan 8.270 nan 0.000 0.436 23 L N 0.230 121.536 121.223 0.138 0.000 2.291 23 L HA -0.084 4.254 4.340 -0.003 0.000 0.214 23 L C 2.062 179.039 176.870 0.179 0.000 1.120 23 L CA 0.345 55.288 54.840 0.172 0.000 0.799 23 L CB -0.430 41.802 42.059 0.289 0.000 0.925 23 L HN 0.206 nan 8.230 nan 0.000 0.446 24 L N 0.522 121.857 121.223 0.188 0.000 2.093 24 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 24 L C 2.386 179.371 176.870 0.192 0.000 1.085 24 L CA 1.725 56.675 54.840 0.183 0.000 0.755 24 L CB -0.559 41.584 42.059 0.140 0.000 0.904 24 L HN 0.102 nan 8.230 nan 0.000 0.435 25 K N -0.679 119.820 120.400 0.166 0.000 2.519 25 K HA -0.113 4.206 4.320 -0.003 0.000 0.196 25 K C 0.455 177.130 176.600 0.125 0.000 1.041 25 K CA 0.906 57.285 56.287 0.155 0.000 0.954 25 K CB 0.162 32.736 32.500 0.123 0.000 0.774 25 K HN 0.326 nan 8.250 nan 0.000 0.480 26 E N 0.371 120.644 120.200 0.122 0.000 2.624 26 E HA 0.091 4.440 4.350 -0.003 0.000 0.210 26 E C -0.572 176.111 176.600 0.139 0.000 0.997 26 E CA -0.117 56.341 56.400 0.096 0.000 0.999 26 E CB 0.565 30.297 29.700 0.054 0.000 1.040 26 E HN 0.202 nan 8.360 nan 0.000 0.469 27 R N -0.319 120.284 120.500 0.171 0.000 3.531 27 R HA -0.114 4.224 4.340 -0.003 0.000 0.280 27 R C -0.562 175.883 176.300 0.242 0.000 1.130 27 R CA 0.365 56.588 56.100 0.205 0.000 0.757 27 R CB -2.269 28.162 30.300 0.218 0.000 1.218 27 R HN -0.079 nan 8.270 nan 0.000 0.454 28 V N 2.014 122.038 119.914 0.182 0.000 2.384 28 V HA 0.511 4.630 4.120 -0.003 0.000 0.287 28 V C 0.519 176.645 176.094 0.055 0.000 1.020 28 V CA -0.490 61.889 62.300 0.131 0.000 0.850 28 V CB 1.953 33.822 31.823 0.076 0.000 0.987 28 V HN 0.146 nan 8.190 nan 0.000 0.436 29 I N 4.749 125.320 120.570 0.001 0.000 2.474 29 I HA 0.520 4.688 4.170 -0.003 0.000 0.294 29 I C -0.955 175.107 176.117 -0.091 0.000 1.005 29 I CA -0.382 60.929 61.300 0.019 0.000 1.113 29 I CB 1.952 39.990 38.000 0.064 0.000 1.289 29 I HN 0.400 nan 8.210 nan 0.000 0.436 30 F N 6.054 126.088 119.950 0.139 0.000 2.443 30 F HA 0.452 4.977 4.527 -0.004 0.000 0.335 30 F C -0.247 175.584 175.800 0.051 0.000 1.104 30 F CA -0.780 57.292 58.000 0.121 0.000 1.013 30 F CB 1.701 40.734 39.000 0.055 0.000 1.136 30 F HN 0.193 nan 8.300 nan 0.000 0.470 31 L N 3.956 125.339 121.223 0.267 0.000 2.384 31 L HA 0.544 4.882 4.340 -0.003 0.000 0.261 31 L C -0.757 176.206 176.870 0.154 0.000 1.024 31 L CA -0.060 54.874 54.840 0.157 0.000 0.899 31 L CB 0.428 42.560 42.059 0.123 0.000 1.243 31 L HN 0.516 nan 8.230 nan 0.000 0.449 32 T N 2.868 117.486 114.554 0.107 0.000 2.856 32 T HA 0.857 5.205 4.350 -0.003 0.000 0.283 32 T C 0.224 174.949 174.700 0.041 0.000 1.008 32 T CA 0.026 62.171 62.100 0.075 0.000 0.997 32 T CB 1.589 70.481 68.868 0.040 0.000 0.992 32 T HN 1.092 nan 8.240 nan 0.000 0.454 33 G N 1.882 110.707 108.800 0.041 0.000 2.698 33 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.233 33 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.233 33 G C -0.273 174.647 174.900 0.033 0.000 1.352 33 G CA -0.410 44.708 45.100 0.030 0.000 0.879 33 G HN 0.918 nan 8.290 nan 0.000 0.567 34 Q N -1.141 118.676 119.800 0.028 0.000 2.349 34 Q HA 0.394 4.733 4.340 -0.003 0.000 0.287 34 Q C 0.393 176.412 176.000 0.033 0.000 1.044 34 Q CA -0.024 55.797 55.803 0.030 0.000 0.918 34 Q CB 0.601 29.355 28.738 0.027 0.000 1.242 34 Q HN 0.731 nan 8.270 nan 0.000 0.405 35 V N 4.574 124.508 119.914 0.033 0.000 2.406 35 V HA 0.319 4.437 4.120 -0.003 0.000 0.272 35 V C -0.585 175.525 176.094 0.026 0.000 1.043 35 V CA -0.144 62.176 62.300 0.034 0.000 0.915 35 V CB 0.662 32.508 31.823 0.038 0.000 0.988 35 V HN 0.911 nan 8.190 nan 0.000 0.466 36 E N 2.002 122.217 120.200 0.025 0.000 2.412 36 E HA 0.413 4.762 4.350 -0.003 0.000 0.279 36 E C -0.112 176.482 176.600 -0.010 0.000 0.984 36 E CA -0.810 55.598 56.400 0.013 0.000 0.788 36 E CB 0.690 30.409 29.700 0.031 0.000 1.277 36 E HN 0.188 nan 8.360 nan 0.000 0.455 37 D N 0.449 120.808 120.400 -0.067 0.000 2.268 37 D HA -0.266 4.372 4.640 -0.003 0.000 0.189 37 D C 1.304 177.498 176.300 -0.176 0.000 1.010 37 D CA 2.511 56.415 54.000 -0.160 0.000 0.862 37 D CB -0.490 40.137 40.800 -0.288 0.000 0.943 37 D HN 0.669 nan 8.370 nan 0.000 0.451 38 H N -0.458 118.618 119.070 0.010 0.000 2.353 38 H HA -0.087 4.467 4.556 -0.003 0.000 0.300 38 H C 2.153 177.483 175.328 0.004 0.000 1.090 38 H CA 1.810 57.862 56.048 0.006 0.000 1.327 38 H CB -0.172 29.591 29.762 0.002 0.000 1.383 38 H HN 0.259 nan 8.280 nan 0.000 0.508 39 M N -0.538 119.126 119.600 0.107 0.000 2.349 39 M HA 0.238 4.716 4.480 -0.003 0.000 0.266 39 M C 2.248 178.574 176.300 0.044 0.000 1.076 39 M CA 1.648 56.983 55.300 0.058 0.000 1.126 39 M CB -0.131 32.493 32.600 0.040 0.000 1.392 39 M HN 0.110 nan 8.290 nan 0.000 0.440 40 A N 0.487 123.328 122.820 0.035 0.000 2.014 40 A HA -0.028 4.290 4.320 -0.003 0.000 0.218 40 A C 2.094 179.696 177.584 0.031 0.000 1.163 40 A CA 1.692 53.749 52.037 0.033 0.000 0.652 40 A CB -1.038 17.976 19.000 0.023 0.000 0.808 40 A HN 0.640 nan 8.150 nan 0.000 0.449 41 N N -0.679 118.033 118.700 0.020 0.000 2.354 41 N HA -0.049 4.690 4.740 -0.003 0.000 0.179 41 N C 1.463 176.999 175.510 0.042 0.000 1.021 41 N CA 0.847 53.911 53.050 0.023 0.000 0.887 41 N CB -0.220 38.270 38.487 0.005 0.000 0.974 41 N HN 0.295 nan 8.380 nan 0.000 0.437 42 L N 0.452 121.703 121.223 0.046 0.000 2.027 42 L HA 0.129 4.467 4.340 -0.003 0.000 0.206 42 L C 1.807 178.701 176.870 0.040 0.000 1.074 42 L CA 1.424 56.288 54.840 0.039 0.000 0.745 42 L CB -0.484 41.592 42.059 0.028 0.000 0.898 42 L HN 0.214 nan 8.230 nan 0.000 0.433 43 I N -1.727 118.870 120.570 0.045 0.000 2.315 43 I HA -0.253 3.915 4.170 -0.003 0.000 0.248 43 I C 2.332 178.487 176.117 0.063 0.000 1.117 43 I CA 0.887 62.221 61.300 0.055 0.000 1.404 43 I CB -0.335 37.701 38.000 0.059 0.000 1.071 43 I HN 0.048 nan 8.210 nan 0.000 0.419 44 V N 1.018 120.969 119.914 0.060 0.000 2.407 44 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 44 V C 2.665 178.807 176.094 0.081 0.000 1.055 44 V CA 2.011 64.352 62.300 0.068 0.000 1.049 44 V CB -0.834 31.024 31.823 0.058 0.000 0.662 44 V HN 0.508 nan 8.190 nan 0.000 0.455 45 A N -1.115 121.749 122.820 0.074 0.000 1.969 45 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 45 A C 2.142 179.796 177.584 0.117 0.000 1.169 45 A CA 1.648 53.737 52.037 0.086 0.000 0.635 45 A CB -0.362 18.673 19.000 0.059 0.000 0.810 45 A HN 0.615 nan 8.150 nan 0.000 0.445 46 Q N -1.134 118.725 119.800 0.099 0.000 2.123 46 Q HA -0.041 4.297 4.340 -0.003 0.000 0.199 46 Q C 2.133 178.249 176.000 0.193 0.000 0.966 46 Q CA 1.438 57.321 55.803 0.134 0.000 0.845 46 Q CB -0.219 28.576 28.738 0.094 0.000 0.907 46 Q HN 0.705 nan 8.270 nan 0.000 0.439 47 M N 0.126 119.805 119.600 0.132 0.000 2.067 47 M HA -0.194 4.284 4.480 -0.003 0.000 0.260 47 M C 2.032 178.399 176.300 0.112 0.000 1.069 47 M CA 1.503 56.865 55.300 0.104 0.000 1.117 47 M CB -0.205 32.438 32.600 0.072 0.000 1.334 47 M HN 0.216 nan 8.290 nan 0.000 0.407 48 L N -0.985 120.314 121.223 0.128 0.000 2.127 48 L HA -0.237 4.102 4.340 -0.003 0.000 0.211 48 L C 2.434 179.383 176.870 0.132 0.000 1.089 48 L CA 1.274 56.187 54.840 0.121 0.000 0.757 48 L CB -0.642 41.496 42.059 0.132 0.000 0.899 48 L HN 0.295 nan 8.230 nan 0.000 0.434 49 F N 0.227 120.200 119.950 0.038 0.000 2.163 49 F HA -0.146 4.378 4.527 -0.004 0.000 0.297 49 F C 2.179 177.998 175.800 0.031 0.000 1.094 49 F CA 1.290 59.312 58.000 0.036 0.000 1.290 49 F CB -0.055 38.971 39.000 0.043 0.000 1.017 49 F HN -0.157 nan 8.300 nan 0.000 0.483 50 L N 0.381 121.670 121.223 0.109 0.000 2.141 50 L HA -0.175 4.163 4.340 -0.003 0.000 0.209 50 L C 2.465 179.274 176.870 -0.103 0.000 1.094 50 L CA 1.780 56.608 54.840 -0.019 0.000 0.763 50 L CB -0.763 41.367 42.059 0.118 0.000 0.908 50 L HN 0.360 nan 8.230 nan 0.000 0.437 51 E N 0.666 120.828 120.200 -0.063 0.000 2.015 51 E HA -0.242 4.106 4.350 -0.003 0.000 0.191 51 E C 2.243 178.772 176.600 -0.118 0.000 0.991 51 E CA 1.287 57.640 56.400 -0.078 0.000 0.802 51 E CB -0.067 29.601 29.700 -0.054 0.000 0.759 51 E HN 0.367 nan 8.360 nan 0.000 0.447 52 A N 1.205 123.944 122.820 -0.134 0.000 1.927 52 A HA -0.280 4.039 4.320 -0.003 0.000 0.220 52 A C 2.009 179.467 177.584 -0.211 0.000 1.185 52 A CA 2.019 53.963 52.037 -0.155 0.000 0.639 52 A CB -0.716 18.191 19.000 -0.155 0.000 0.820 52 A HN 0.450 nan 8.150 nan 0.000 0.451 53 E N -1.359 118.645 120.200 -0.328 0.000 2.427 53 E HA -0.044 4.304 4.350 -0.003 0.000 0.196 53 E C -0.325 176.185 176.600 -0.151 0.000 1.028 53 E CA 0.221 56.450 56.400 -0.284 0.000 0.864 53 E CB 0.095 29.548 29.700 -0.412 0.000 0.813 53 E HN 0.534 nan 8.360 nan 0.000 0.514 54 N N -1.095 117.531 118.700 -0.122 0.000 5.698 54 N HA -0.019 4.720 4.740 -0.003 0.000 0.140 54 N C -2.662 172.804 175.510 -0.073 0.000 1.032 54 N CA -0.505 52.498 53.050 -0.077 0.000 1.114 54 N CB 1.080 39.536 38.487 -0.052 0.000 1.506 54 N HN -0.229 nan 8.380 nan 0.000 1.091 55 P HA 0.107 nan 4.420 nan 0.000 0.235 55 P C 0.606 177.863 177.300 -0.071 0.000 1.177 55 P CA 0.724 63.777 63.100 -0.078 0.000 0.785 55 P CB 0.856 32.507 31.700 -0.082 0.000 0.885 56 E N 0.301 120.468 120.200 -0.055 0.000 2.285 56 E HA 0.028 4.376 4.350 -0.003 0.000 0.194 56 E C 0.609 177.184 176.600 -0.043 0.000 0.997 56 E CA 0.715 57.087 56.400 -0.047 0.000 0.845 56 E CB -0.209 29.471 29.700 -0.033 0.000 0.782 56 E HN 0.277 nan 8.360 nan 0.000 0.491 57 K N 1.225 121.602 120.400 -0.039 0.000 2.144 57 K HA 0.146 4.465 4.320 -0.003 0.000 0.270 57 K C -0.707 175.857 176.600 -0.059 0.000 1.005 57 K CA -0.662 55.609 56.287 -0.028 0.000 0.932 57 K CB 0.862 33.364 32.500 0.003 0.000 1.021 57 K HN -0.061 nan 8.250 nan 0.000 0.462 58 D N 1.698 122.051 120.400 -0.078 0.000 2.414 58 D HA 0.123 4.761 4.640 -0.003 0.000 0.242 58 D C -0.259 175.877 176.300 -0.273 0.000 1.129 58 D CA 0.282 54.153 54.000 -0.216 0.000 0.885 58 D CB 0.513 41.137 40.800 -0.294 0.000 1.198 58 D HN 0.235 nan 8.370 nan 0.000 0.437 59 I N 2.409 122.776 120.570 -0.337 0.000 2.378 59 I HA 0.167 4.335 4.170 -0.003 0.000 0.291 59 I C -0.715 175.153 176.117 -0.415 0.000 0.992 59 I CA -0.862 60.302 61.300 -0.228 0.000 1.154 59 I CB 0.912 38.854 38.000 -0.097 0.000 1.315 59 I HN 0.223 nan 8.210 nan 0.000 0.448 60 Y N 6.856 127.138 120.300 -0.030 0.000 2.477 60 Y HA 0.366 4.914 4.550 -0.003 0.000 0.349 60 Y C -0.172 175.655 175.900 -0.121 0.000 0.977 60 Y CA -0.625 57.421 58.100 -0.090 0.000 1.214 60 Y CB 0.855 39.271 38.460 -0.073 0.000 1.124 60 Y HN 0.363 nan 8.280 nan 0.000 0.521 61 L N 5.312 126.482 121.223 -0.087 0.000 2.276 61 L HA 0.468 4.806 4.340 -0.003 0.000 0.286 61 L C -1.390 175.405 176.870 -0.125 0.000 1.024 61 L CA -0.752 54.049 54.840 -0.065 0.000 0.826 61 L CB -0.134 41.900 42.059 -0.040 0.000 1.211 61 L HN 0.410 nan 8.230 nan 0.000 0.422 62 Y N 5.292 125.534 120.300 -0.097 0.000 2.299 62 Y HA 0.516 5.064 4.550 -0.003 0.000 0.326 62 Y C 0.123 176.066 175.900 0.072 0.000 1.164 62 Y CA 0.084 58.176 58.100 -0.014 0.000 1.234 62 Y CB 1.117 39.543 38.460 -0.056 0.000 1.219 62 Y HN 0.428 nan 8.280 nan 0.000 0.497 63 I N 3.599 124.306 120.570 0.228 0.000 2.468 63 I HA 0.215 4.383 4.170 -0.003 0.000 0.284 63 I C -0.764 175.455 176.117 0.171 0.000 1.038 63 I CA -0.603 60.800 61.300 0.171 0.000 1.083 63 I CB 1.303 39.361 38.000 0.096 0.000 1.223 63 I HN 0.527 nan 8.210 nan 0.000 0.443 64 N N 4.750 123.550 118.700 0.167 0.000 2.746 64 N HA 0.364 5.103 4.740 -0.003 0.000 0.250 64 N C -1.564 174.002 175.510 0.093 0.000 1.146 64 N CA -0.034 53.093 53.050 0.128 0.000 0.828 64 N CB 1.399 39.967 38.487 0.135 0.000 1.158 64 N HN 0.555 nan 8.380 nan 0.000 0.519 65 S N 2.494 118.238 115.700 0.073 0.000 2.546 65 S HA 0.636 5.104 4.470 -0.003 0.000 0.274 65 S C -2.456 172.165 174.600 0.034 0.000 1.121 65 S CA -1.165 57.067 58.200 0.054 0.000 0.887 65 S CB 1.787 65.021 63.200 0.057 0.000 1.094 65 S HN 0.332 nan 8.310 nan 0.000 0.474 66 P HA 0.327 nan 4.420 nan 0.000 0.261 66 P C 0.803 178.098 177.300 -0.008 0.000 1.268 66 P CA 0.689 63.795 63.100 0.009 0.000 0.833 66 P CB 0.135 31.848 31.700 0.022 0.000 1.231 67 G N -0.986 107.819 108.800 0.009 0.000 2.378 67 G HA2 0.301 4.260 3.960 -0.003 0.000 0.198 67 G HA3 0.301 4.260 3.960 -0.003 0.000 0.198 67 G C -0.246 174.669 174.900 0.026 0.000 1.223 67 G CA -0.217 44.890 45.100 0.012 0.000 1.088 67 G HN 0.580 nan 8.290 nan 0.000 0.530 68 G N -2.745 106.073 108.800 0.029 0.000 2.373 68 G HA2 0.501 4.459 3.960 -0.003 0.000 0.250 68 G HA3 0.501 4.459 3.960 -0.003 0.000 0.250 68 G C -0.602 174.309 174.900 0.019 0.000 1.304 68 G CA 0.603 45.719 45.100 0.027 0.000 0.948 68 G HN 1.860 nan 8.290 nan 0.000 0.474 69 V N 2.377 122.298 119.914 0.012 0.000 2.450 69 V HA 0.148 4.266 4.120 -0.003 0.000 0.281 69 V C 2.052 178.138 176.094 -0.013 0.000 1.019 69 V CA 0.395 62.695 62.300 0.001 0.000 1.062 69 V CB 0.300 32.123 31.823 0.000 0.000 0.979 69 V HN 0.594 nan 8.190 nan 0.000 0.477 70 I N 4.149 124.699 120.570 -0.033 0.000 2.118 70 I HA -0.284 3.885 4.170 -0.003 0.000 0.241 70 I C 2.704 178.784 176.117 -0.062 0.000 1.070 70 I CA 2.178 63.435 61.300 -0.072 0.000 1.327 70 I CB -0.533 37.404 38.000 -0.106 0.000 1.034 70 I HN 0.900 nan 8.210 nan 0.000 0.405 71 T N -0.575 113.953 114.554 -0.043 0.000 2.759 71 T HA -0.175 4.174 4.350 -0.003 0.000 0.269 71 T C 1.927 176.621 174.700 -0.011 0.000 1.042 71 T CA 1.184 63.266 62.100 -0.030 0.000 1.140 71 T CB -0.548 68.305 68.868 -0.024 0.000 0.864 71 T HN 0.397 nan 8.240 nan 0.000 0.455 72 A N 1.724 124.539 122.820 -0.009 0.000 1.898 72 A HA 0.321 4.639 4.320 -0.003 0.000 0.216 72 A C 2.753 180.356 177.584 0.031 0.000 1.181 72 A CA 1.487 53.525 52.037 0.002 0.000 0.620 72 A CB -1.563 17.434 19.000 -0.005 0.000 0.819 72 A HN 0.615 nan 8.150 nan 0.000 0.442 73 G N -0.591 108.228 108.800 0.031 0.000 2.446 73 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.217 73 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.217 73 G C 1.479 176.454 174.900 0.125 0.000 1.168 73 G CA 1.345 46.489 45.100 0.074 0.000 0.771 73 G HN 0.331 nan 8.290 nan 0.000 0.551 74 M N 2.004 121.645 119.600 0.068 0.000 2.213 74 M HA -0.071 4.407 4.480 -0.003 0.000 0.263 74 M C 2.891 179.285 176.300 0.158 0.000 1.062 74 M CA 1.559 56.934 55.300 0.125 0.000 1.105 74 M CB -1.266 31.348 32.600 0.023 0.000 1.385 74 M HN 0.451 nan 8.290 nan 0.000 0.417 75 S N 0.262 116.016 115.700 0.089 0.000 2.419 75 S HA -0.085 4.383 4.470 -0.003 0.000 0.233 75 S C 1.850 176.506 174.600 0.092 0.000 1.016 75 S CA 0.948 59.190 58.200 0.069 0.000 0.974 75 S CB -0.645 62.573 63.200 0.031 0.000 0.786 75 S HN 0.537 nan 8.310 nan 0.000 0.492 76 I N -0.508 120.134 120.570 0.121 0.000 2.703 76 I HA 0.046 4.215 4.170 -0.003 0.000 0.259 76 I C 2.405 178.613 176.117 0.152 0.000 1.151 76 I CA 0.927 62.299 61.300 0.119 0.000 1.470 76 I CB -0.416 37.654 38.000 0.117 0.000 1.112 76 I HN 0.290 nan 8.210 nan 0.000 0.437 77 Y N 2.294 122.659 120.300 0.109 0.000 2.133 77 Y HA -0.280 4.268 4.550 -0.003 0.000 0.287 77 Y C 2.069 178.036 175.900 0.112 0.000 1.134 77 Y CA 1.818 59.996 58.100 0.132 0.000 1.133 77 Y CB -0.247 38.390 38.460 0.294 0.000 0.987 77 Y HN 0.118 nan 8.280 nan 0.000 0.502 78 D N -0.598 119.896 120.400 0.157 0.000 2.123 78 D HA -0.164 4.474 4.640 -0.003 0.000 0.196 78 D C 2.150 178.467 176.300 0.029 0.000 0.992 78 D CA 2.051 56.080 54.000 0.048 0.000 0.833 78 D CB -0.531 40.333 40.800 0.107 0.000 0.954 78 D HN 0.384 nan 8.370 nan 0.000 0.455 79 T N 0.428 115.020 114.554 0.063 0.000 2.746 79 T HA -0.114 4.235 4.350 -0.003 0.000 0.267 79 T C 2.088 176.832 174.700 0.074 0.000 1.039 79 T CA 0.893 63.067 62.100 0.123 0.000 1.142 79 T CB -0.152 68.776 68.868 0.101 0.000 0.866 79 T HN 0.128 nan 8.240 nan 0.000 0.444 80 M N 0.773 120.358 119.600 -0.025 0.000 2.065 80 M HA -0.166 4.313 4.480 -0.003 0.000 0.259 80 M C 2.670 178.899 176.300 -0.119 0.000 1.069 80 M CA 1.510 56.757 55.300 -0.087 0.000 1.110 80 M CB -0.358 32.157 32.600 -0.143 0.000 1.328 80 M HN 0.069 nan 8.290 nan 0.000 0.405 81 Q N -0.345 119.333 119.800 -0.204 0.000 2.061 81 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 81 Q C 1.963 177.946 176.000 -0.029 0.000 0.984 81 Q CA 1.764 57.472 55.803 -0.158 0.000 0.846 81 Q CB -1.017 27.578 28.738 -0.238 0.000 0.902 81 Q HN 0.507 nan 8.270 nan 0.000 0.421 82 F N 1.905 121.791 119.950 -0.106 0.000 2.095 82 F HA -0.097 4.428 4.527 -0.003 0.000 0.298 82 F C 1.215 176.986 175.800 -0.050 0.000 1.104 82 F CA 0.332 58.295 58.000 -0.061 0.000 1.232 82 F CB -0.357 38.619 39.000 -0.041 0.000 0.987 82 F HN 0.049 nan 8.300 nan 0.000 0.475 83 I N -0.842 119.557 120.570 -0.286 0.000 2.993 83 I HA -0.005 4.163 4.170 -0.003 0.000 0.286 83 I C 1.643 177.581 176.117 -0.299 0.000 1.215 83 I CA -0.461 60.625 61.300 -0.358 0.000 1.393 83 I CB 0.303 38.221 38.000 -0.138 0.000 1.371 83 I HN -0.031 nan 8.210 nan 0.000 0.602 84 K N 2.479 122.715 120.400 -0.273 0.000 2.057 84 K HA 0.076 4.394 4.320 -0.003 0.000 0.206 84 K C -1.391 175.125 176.600 -0.141 0.000 1.050 84 K CA 0.820 56.990 56.287 -0.194 0.000 0.935 84 K CB -1.368 31.033 32.500 -0.164 0.000 0.715 84 K HN 0.548 nan 8.250 nan 0.000 0.439 85 P HA -0.017 nan 4.420 nan 0.000 0.268 85 P C -0.722 176.508 177.300 -0.117 0.000 1.204 85 P CA 0.155 63.191 63.100 -0.108 0.000 0.768 85 P CB 0.340 31.985 31.700 -0.093 0.000 0.842 86 D N 1.930 122.259 120.400 -0.117 0.000 2.450 86 D HA 0.062 4.700 4.640 -0.003 0.000 0.247 86 D C -0.320 175.887 176.300 -0.155 0.000 1.162 86 D CA 0.404 54.329 54.000 -0.124 0.000 0.879 86 D CB 0.404 41.135 40.800 -0.114 0.000 1.163 86 D HN -0.056 nan 8.370 nan 0.000 0.472 87 V N 2.824 122.652 119.914 -0.143 0.000 2.383 87 V HA 0.205 4.323 4.120 -0.003 0.000 0.275 87 V C 0.432 176.422 176.094 -0.173 0.000 1.036 87 V CA -0.486 61.720 62.300 -0.158 0.000 0.889 87 V CB 1.488 33.240 31.823 -0.118 0.000 0.985 87 V HN 0.470 nan 8.190 nan 0.000 0.459 88 S N 4.154 119.713 115.700 -0.236 0.000 2.429 88 S HA 0.520 4.989 4.470 -0.003 0.000 0.302 88 S C 0.196 174.721 174.600 -0.124 0.000 1.115 88 S CA -0.579 57.513 58.200 -0.180 0.000 1.095 88 S CB 0.699 63.770 63.200 -0.216 0.000 0.987 88 S HN 0.946 nan 8.310 nan 0.000 0.474 89 T N 3.378 117.877 114.554 -0.091 0.000 2.882 89 T HA 0.685 5.033 4.350 -0.003 0.000 0.287 89 T C -0.167 174.513 174.700 -0.033 0.000 0.992 89 T CA -0.698 61.354 62.100 -0.081 0.000 1.076 89 T CB 0.447 69.268 68.868 -0.079 0.000 0.961 89 T HN 0.533 nan 8.240 nan 0.000 0.490 90 I N 1.873 122.375 120.570 -0.115 0.000 2.512 90 I HA 0.313 4.481 4.170 -0.003 0.000 0.287 90 I C -0.218 175.907 176.117 0.013 0.000 1.069 90 I CA -0.959 60.288 61.300 -0.088 0.000 1.056 90 I CB 1.851 39.590 38.000 -0.435 0.000 1.229 90 I HN 0.743 nan 8.210 nan 0.000 0.429 91 C N 8.764 128.119 119.300 0.091 0.000 2.369 91 C HA 0.748 5.207 4.460 -0.003 0.000 0.358 91 C C 0.199 175.288 174.990 0.166 0.000 1.274 91 C CA -0.385 58.705 59.018 0.121 0.000 1.935 91 C CB -0.087 27.705 27.740 0.087 0.000 2.431 91 C HN 0.820 nan 8.230 nan 0.000 0.545 92 M N 5.891 125.605 119.600 0.189 0.000 2.386 92 M HA 0.649 5.128 4.480 -0.003 0.000 0.293 92 M C 0.454 176.830 176.300 0.128 0.000 1.120 92 M CA 0.442 55.845 55.300 0.173 0.000 0.909 92 M CB 1.669 34.404 32.600 0.226 0.000 1.661 92 M HN 1.025 nan 8.290 nan 0.000 0.452 93 G N 2.919 111.776 108.800 0.094 0.000 3.879 93 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.318 93 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.318 93 G C -0.322 174.623 174.900 0.075 0.000 1.344 93 G CA 0.919 46.064 45.100 0.075 0.000 1.024 93 G HN 1.288 nan 8.290 nan 0.000 0.681 94 Q N -0.793 119.054 119.800 0.078 0.000 2.501 94 Q HA 0.767 5.105 4.340 -0.003 0.000 0.288 94 Q C -0.900 175.137 176.000 0.062 0.000 1.051 94 Q CA -0.486 55.359 55.803 0.071 0.000 0.788 94 Q CB 2.229 31.009 28.738 0.070 0.000 1.469 94 Q HN 2.098 nan 8.270 nan 0.000 0.416 95 A N 0.542 123.386 122.820 0.040 0.000 2.684 95 A HA 0.750 5.069 4.320 -0.003 0.000 0.289 95 A C -1.297 176.267 177.584 -0.033 0.000 1.139 95 A CA -0.003 52.043 52.037 0.016 0.000 0.793 95 A CB 0.868 19.880 19.000 0.020 0.000 1.334 95 A HN 0.907 nan 8.150 nan 0.000 0.408 96 A N 1.526 124.309 122.820 -0.061 0.000 2.355 96 A HA 0.920 5.238 4.320 -0.003 0.000 0.324 96 A C 0.846 178.315 177.584 -0.192 0.000 1.117 96 A CA 0.354 52.290 52.037 -0.168 0.000 0.785 96 A CB 0.558 19.453 19.000 -0.174 0.000 1.254 96 A HN 2.096 nan 8.150 nan 0.000 0.453 97 S N -0.205 115.289 115.700 -0.343 0.000 3.927 97 S HA -0.343 4.125 4.470 -0.003 0.000 0.618 97 S C 1.479 176.059 174.600 -0.034 0.000 2.201 97 S CA 1.829 59.881 58.200 -0.247 0.000 4.160 97 S CB -1.242 61.839 63.200 -0.198 0.000 0.266 97 S HN 1.635 nan 8.310 nan 0.000 0.760 98 M N 2.630 122.239 119.600 0.015 0.000 2.255 98 M HA -0.053 4.425 4.480 -0.003 0.000 0.259 98 M C 1.885 178.251 176.300 0.110 0.000 1.071 98 M CA 2.492 57.841 55.300 0.080 0.000 1.074 98 M CB -1.245 31.385 32.600 0.049 0.000 1.384 98 M HN 0.640 nan 8.290 nan 0.000 0.415 99 G N -1.247 107.580 108.800 0.044 0.000 2.402 99 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.216 99 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.216 99 G C 1.511 176.428 174.900 0.029 0.000 1.162 99 G CA 0.874 45.997 45.100 0.039 0.000 0.777 99 G HN 0.651 nan 8.290 nan 0.000 0.539 100 A N 0.251 123.075 122.820 0.006 0.000 1.897 100 A HA 0.190 4.508 4.320 -0.003 0.000 0.215 100 A C 2.124 179.711 177.584 0.006 0.000 1.181 100 A CA 1.304 53.334 52.037 -0.012 0.000 0.620 100 A CB -0.500 18.470 19.000 -0.051 0.000 0.821 100 A HN 0.354 nan 8.150 nan 0.000 0.443 101 F N 0.857 120.765 119.950 -0.069 0.000 2.095 101 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 101 F C 1.894 177.655 175.800 -0.065 0.000 1.104 101 F CA 1.830 59.780 58.000 -0.084 0.000 1.232 101 F CB -0.249 38.689 39.000 -0.103 0.000 0.987 101 F HN 0.131 nan 8.300 nan 0.000 0.475 102 L N -0.408 120.840 121.223 0.041 0.000 2.131 102 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 102 L C 2.362 179.166 176.870 -0.109 0.000 1.092 102 L CA 0.785 55.611 54.840 -0.024 0.000 0.759 102 L CB -0.709 41.408 42.059 0.098 0.000 0.903 102 L HN 0.314 nan 8.230 nan 0.000 0.435 103 L N -0.607 120.565 121.223 -0.085 0.000 2.044 103 L HA -0.158 4.180 4.340 -0.003 0.000 0.205 103 L C 2.444 179.232 176.870 -0.137 0.000 1.075 103 L CA 1.983 56.774 54.840 -0.081 0.000 0.747 103 L CB -0.716 41.321 42.059 -0.038 0.000 0.903 103 L HN 0.032 nan 8.230 nan 0.000 0.435 104 T N -0.978 113.466 114.554 -0.182 0.000 3.098 104 T HA 0.005 4.354 4.350 -0.003 0.000 0.266 104 T C 1.364 175.877 174.700 -0.310 0.000 1.145 104 T CA 0.847 62.834 62.100 -0.188 0.000 1.092 104 T CB -0.274 68.504 68.868 -0.150 0.000 0.908 104 T HN 0.487 nan 8.240 nan 0.000 0.526 105 A N 0.085 122.629 122.820 -0.460 0.000 2.345 105 A HA 0.595 4.914 4.320 -0.003 0.000 0.225 105 A C 1.227 178.696 177.584 -0.193 0.000 1.243 105 A CA 0.032 51.731 52.037 -0.563 0.000 0.875 105 A CB -0.293 18.404 19.000 -0.505 0.000 0.929 105 A HN 0.516 nan 8.150 nan 0.000 0.502 106 G N -0.875 107.842 108.800 -0.138 0.000 2.599 106 G HA2 0.467 4.425 3.960 -0.003 0.000 0.264 106 G HA3 0.467 4.425 3.960 -0.003 0.000 0.264 106 G C 0.446 175.302 174.900 -0.073 0.000 1.200 106 G CA 0.010 45.046 45.100 -0.107 0.000 0.896 106 G HN 0.841 nan 8.290 nan 0.000 0.536 107 A N 0.547 123.309 122.820 -0.096 0.000 2.553 107 A HA 0.310 4.628 4.320 -0.003 0.000 0.258 107 A C 0.905 178.433 177.584 -0.094 0.000 1.069 107 A CA 0.084 52.068 52.037 -0.089 0.000 0.767 107 A CB -0.118 18.818 19.000 -0.106 0.000 0.997 107 A HN 0.658 nan 8.150 nan 0.000 0.512 108 K N 2.734 123.094 120.400 -0.067 0.000 2.440 108 K HA 0.241 4.559 4.320 -0.003 0.000 0.275 108 K C 1.231 177.775 176.600 -0.094 0.000 1.082 108 K CA 1.545 57.788 56.287 -0.073 0.000 1.135 108 K CB -0.625 31.838 32.500 -0.061 0.000 0.864 108 K HN 1.714 nan 8.250 nan 0.000 0.479 109 G N 4.077 112.800 108.800 -0.128 0.000 2.218 109 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.216 109 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.216 109 G C -0.071 174.693 174.900 -0.227 0.000 0.994 109 G CA 0.220 45.239 45.100 -0.136 0.000 0.637 109 G HN 0.573 nan 8.290 nan 0.000 0.505 110 K N 0.385 120.614 120.400 -0.284 0.000 3.123 110 K HA 0.343 4.661 4.320 -0.003 0.000 0.209 110 K C 0.018 176.277 176.600 -0.568 0.000 1.132 110 K CA -0.511 55.529 56.287 -0.412 0.000 0.992 110 K CB 1.009 33.434 32.500 -0.125 0.000 0.773 110 K HN 0.218 nan 8.250 nan 0.000 0.458 111 R N 1.124 121.226 120.500 -0.662 0.000 2.272 111 R HA 0.350 4.688 4.340 -0.003 0.000 0.323 111 R C -0.813 175.191 176.300 -0.494 0.000 1.002 111 R CA -0.446 55.403 56.100 -0.418 0.000 0.900 111 R CB 0.411 30.576 30.300 -0.226 0.000 1.151 111 R HN -0.004 nan 8.270 nan 0.000 0.507 112 F N 0.571 120.501 119.950 -0.033 0.000 2.411 112 F HA 0.496 5.022 4.527 -0.003 0.000 0.324 112 F C 0.597 176.393 175.800 -0.007 0.000 1.086 112 F CA -0.865 57.127 58.000 -0.014 0.000 1.028 112 F CB 1.258 40.250 39.000 -0.014 0.000 1.284 112 F HN 0.262 nan 8.300 nan 0.000 0.501 113 C N 2.731 122.168 119.300 0.229 0.000 2.599 113 C HA 0.470 4.928 4.460 -0.003 0.000 0.354 113 C C -0.199 174.872 174.990 0.135 0.000 1.092 113 C CA -1.069 58.033 59.018 0.140 0.000 1.280 113 C CB 0.004 27.802 27.740 0.096 0.000 1.829 113 C HN 0.625 nan 8.230 nan 0.000 0.454 114 L N 6.055 127.350 121.223 0.121 0.000 2.483 114 L HA 0.128 4.466 4.340 -0.003 0.000 0.276 114 L C -1.105 175.811 176.870 0.076 0.000 1.213 114 L CA -0.660 54.236 54.840 0.094 0.000 0.843 114 L CB 0.670 42.787 42.059 0.097 0.000 1.107 114 L HN 0.475 nan 8.230 nan 0.000 0.487 115 P HA -0.226 nan 4.420 nan 0.000 0.218 115 P C 0.361 177.690 177.300 0.048 0.000 1.165 115 P CA 1.835 64.966 63.100 0.051 0.000 0.922 115 P CB 0.103 31.826 31.700 0.038 0.000 0.794 116 N N -1.840 116.886 118.700 0.043 0.000 2.270 116 N HA 0.041 4.779 4.740 -0.003 0.000 0.198 116 N C -0.180 175.358 175.510 0.046 0.000 1.117 116 N CA -0.117 52.956 53.050 0.039 0.000 0.845 116 N CB -0.137 38.367 38.487 0.028 0.000 0.980 116 N HN 0.178 nan 8.380 nan 0.000 0.486 117 S N 1.045 116.780 115.700 0.059 0.000 2.576 117 S HA 0.227 4.695 4.470 -0.003 0.000 0.276 117 S C 0.265 174.904 174.600 0.066 0.000 1.339 117 S CA -0.803 57.437 58.200 0.067 0.000 1.039 117 S CB 1.022 64.271 63.200 0.081 0.000 0.902 117 S HN 0.371 nan 8.310 nan 0.000 0.516 118 R N 0.436 120.980 120.500 0.074 0.000 2.778 118 R HA 0.816 5.154 4.340 -0.003 0.000 0.277 118 R C -1.614 174.742 176.300 0.093 0.000 0.977 118 R CA -0.994 55.162 56.100 0.093 0.000 0.950 118 R CB 1.366 31.733 30.300 0.113 0.000 1.165 118 R HN 0.468 nan 8.270 nan 0.000 0.474 119 V N 3.021 122.985 119.914 0.084 0.000 2.960 119 V HA 0.590 4.709 4.120 -0.003 0.000 0.315 119 V C -0.467 175.607 176.094 -0.035 0.000 1.087 119 V CA -1.036 61.273 62.300 0.014 0.000 0.982 119 V CB 1.961 33.770 31.823 -0.023 0.000 1.039 119 V HN 0.906 nan 8.190 nan 0.000 0.437 120 M N 5.293 124.788 119.600 -0.174 0.000 2.238 120 M HA 0.646 5.124 4.480 -0.003 0.000 0.278 120 M C -1.771 174.310 176.300 -0.366 0.000 1.040 120 M CA -0.430 54.618 55.300 -0.420 0.000 0.969 120 M CB 1.678 33.848 32.600 -0.717 0.000 1.694 120 M HN 0.734 nan 8.290 nan 0.000 0.472 121 I N 1.439 121.813 120.570 -0.327 0.000 2.750 121 I HA 0.829 4.997 4.170 -0.003 0.000 0.308 121 I C -0.765 175.278 176.117 -0.123 0.000 1.016 121 I CA -0.419 60.754 61.300 -0.212 0.000 1.098 121 I CB 2.024 39.931 38.000 -0.155 0.000 1.279 121 I HN 0.948 nan 8.210 nan 0.000 0.454 122 H N 1.013 120.014 119.070 -0.115 0.000 2.904 122 H HA 0.354 4.908 4.556 -0.003 0.000 0.290 122 H C -1.759 173.529 175.328 -0.066 0.000 1.437 122 H CA -1.309 54.680 56.048 -0.098 0.000 1.147 122 H CB 0.855 30.545 29.762 -0.120 0.000 1.824 122 H HN 0.752 nan 8.280 nan 0.000 0.505 123 Q N 0.229 119.989 119.800 -0.066 0.000 2.407 123 Q HA 0.398 4.736 4.340 -0.003 0.000 0.214 123 Q C -2.533 173.322 176.000 -0.242 0.000 1.043 123 Q CA -1.803 53.931 55.803 -0.116 0.000 0.983 123 Q CB 0.097 28.765 28.738 -0.116 0.000 1.211 123 Q HN 0.356 nan 8.270 nan 0.000 0.564 124 P HA 0.116 nan 4.420 nan 0.000 0.272 124 P C -1.050 176.151 177.300 -0.164 0.000 1.230 124 P CA 0.023 63.045 63.100 -0.130 0.000 0.788 124 P CB 0.510 32.154 31.700 -0.094 0.000 0.949 125 L N 0.775 121.929 121.223 -0.115 0.000 2.341 125 L HA 0.884 5.223 4.340 -0.003 0.000 0.267 125 L C 0.684 177.529 176.870 -0.041 0.000 1.009 125 L CA -0.190 54.596 54.840 -0.091 0.000 0.819 125 L CB 2.228 44.240 42.059 -0.078 0.000 1.323 125 L HN 0.597 nan 8.230 nan 0.000 0.425 126 G N 0.138 108.922 108.800 -0.026 0.000 2.348 126 G HA2 0.655 4.613 3.960 -0.003 0.000 0.296 126 G HA3 0.655 4.613 3.960 -0.003 0.000 0.296 126 G C -1.313 173.593 174.900 0.011 0.000 1.258 126 G CA 0.060 45.160 45.100 0.000 0.000 0.868 126 G HN 0.969 nan 8.290 nan 0.000 0.488 127 G N -2.103 106.720 108.800 0.038 0.000 2.338 127 G HA2 0.637 4.595 3.960 -0.003 0.000 0.295 127 G HA3 0.637 4.595 3.960 -0.003 0.000 0.295 127 G C -2.229 172.734 174.900 0.106 0.000 1.461 127 G CA 0.060 45.191 45.100 0.051 0.000 0.817 127 G HN 1.730 nan 8.290 nan 0.000 0.556 128 Y N -0.317 119.940 120.300 -0.071 0.000 2.689 128 Y HA 0.803 5.351 4.550 -0.003 0.000 0.333 128 Y C -0.953 174.888 175.900 -0.098 0.000 1.190 128 Y CA -0.786 57.236 58.100 -0.131 0.000 1.063 128 Y CB 2.437 40.782 38.460 -0.191 0.000 1.294 128 Y HN 0.829 nan 8.280 nan 0.000 0.466 129 Q N 1.972 121.181 119.800 -0.984 0.000 2.295 129 Q HA 0.626 4.964 4.340 -0.003 0.000 0.268 129 Q C -0.990 174.507 176.000 -0.839 0.000 1.010 129 Q CA 0.019 55.464 55.803 -0.598 0.000 0.856 129 Q CB 2.170 30.681 28.738 -0.379 0.000 1.349 129 Q HN 1.220 nan 8.270 nan 0.000 0.412 130 G N 1.917 110.556 108.800 -0.269 0.000 2.373 130 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.250 130 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.250 130 G C -1.453 173.500 174.900 0.089 0.000 1.304 130 G CA -0.862 44.197 45.100 -0.068 0.000 0.948 130 G HN 0.547 nan 8.290 nan 0.000 0.474 131 Q N 0.053 119.940 119.800 0.145 0.000 2.354 131 Q HA 0.516 4.855 4.340 -0.003 0.000 0.244 131 Q C 1.609 177.683 176.000 0.123 0.000 0.969 131 Q CA 0.032 55.900 55.803 0.108 0.000 0.885 131 Q CB 1.598 30.387 28.738 0.086 0.000 1.241 131 Q HN 0.906 nan 8.270 nan 0.000 0.461 132 A N 1.925 124.791 122.820 0.075 0.000 1.873 132 A HA -0.224 4.095 4.320 -0.003 0.000 0.218 132 A C 2.073 179.688 177.584 0.051 0.000 1.193 132 A CA 2.405 54.478 52.037 0.061 0.000 0.629 132 A CB -1.019 18.003 19.000 0.037 0.000 0.826 132 A HN 0.858 nan 8.150 nan 0.000 0.447 133 T N 0.342 114.921 114.554 0.041 0.000 2.665 133 T HA -0.173 4.175 4.350 -0.003 0.000 0.268 133 T C 1.537 176.247 174.700 0.015 0.000 1.035 133 T CA 1.757 63.870 62.100 0.022 0.000 1.151 133 T CB -0.521 68.359 68.868 0.020 0.000 0.862 133 T HN 0.536 nan 8.240 nan 0.000 0.438 134 D N 0.786 121.216 120.400 0.051 0.000 2.097 134 D HA 0.008 4.646 4.640 -0.003 0.000 0.197 134 D C 2.173 178.442 176.300 -0.052 0.000 0.984 134 D CA 0.658 54.680 54.000 0.036 0.000 0.826 134 D CB -0.490 40.407 40.800 0.161 0.000 0.973 134 D HN 0.348 nan 8.370 nan 0.000 0.460 135 I N 1.221 121.812 120.570 0.036 0.000 2.087 135 I HA -0.280 3.888 4.170 -0.003 0.000 0.240 135 I C 2.569 178.676 176.117 -0.017 0.000 1.054 135 I CA 1.309 62.632 61.300 0.039 0.000 1.311 135 I CB -0.232 37.849 38.000 0.135 0.000 1.024 135 I HN 0.017 nan 8.210 nan 0.000 0.402 136 E N 1.276 121.472 120.200 -0.008 0.000 2.049 136 E HA -0.247 4.101 4.350 -0.003 0.000 0.198 136 E C 2.271 178.831 176.600 -0.067 0.000 1.007 136 E CA 1.749 58.134 56.400 -0.026 0.000 0.809 136 E CB -0.224 29.465 29.700 -0.019 0.000 0.749 136 E HN 0.491 nan 8.360 nan 0.000 0.450 137 I N 0.586 121.096 120.570 -0.099 0.000 2.145 137 I HA -0.330 3.838 4.170 -0.003 0.000 0.244 137 I C 2.530 178.477 176.117 -0.283 0.000 1.075 137 I CA 1.435 62.623 61.300 -0.187 0.000 1.332 137 I CB -0.503 37.356 38.000 -0.235 0.000 1.033 137 I HN 0.236 nan 8.210 nan 0.000 0.410 138 H N 0.144 119.049 119.070 -0.274 0.000 2.403 138 H HA 0.036 4.591 4.556 -0.003 0.000 0.298 138 H C 2.366 177.605 175.328 -0.149 0.000 1.059 138 H CA 1.240 57.129 56.048 -0.266 0.000 1.363 138 H CB 0.036 29.506 29.762 -0.487 0.000 1.410 138 H HN 0.360 nan 8.280 nan 0.000 0.528 139 A N 1.754 124.565 122.820 -0.013 0.000 1.865 139 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 139 A C 2.468 180.031 177.584 -0.035 0.000 1.191 139 A CA 1.841 53.872 52.037 -0.010 0.000 0.623 139 A CB -0.624 18.373 19.000 -0.005 0.000 0.826 139 A HN 0.368 nan 8.150 nan 0.000 0.444 140 R N -0.263 120.203 120.500 -0.055 0.000 2.097 140 R HA -0.259 4.079 4.340 -0.003 0.000 0.236 140 R C 2.100 178.359 176.300 -0.069 0.000 1.135 140 R CA 2.275 58.339 56.100 -0.060 0.000 0.934 140 R CB -0.466 29.792 30.300 -0.070 0.000 0.846 140 R HN 0.443 nan 8.270 nan 0.000 0.431 141 E N 0.782 120.923 120.200 -0.098 0.000 2.086 141 E HA -0.247 4.101 4.350 -0.003 0.000 0.205 141 E C 1.842 178.402 176.600 -0.067 0.000 1.027 141 E CA 2.077 58.418 56.400 -0.099 0.000 0.830 141 E CB -0.443 29.169 29.700 -0.146 0.000 0.751 141 E HN 0.572 nan 8.360 nan 0.000 0.456 142 I N -0.210 120.331 120.570 -0.048 0.000 2.614 142 I HA -0.199 3.969 4.170 -0.003 0.000 0.258 142 I C 1.698 177.787 176.117 -0.046 0.000 1.189 142 I CA 0.681 61.957 61.300 -0.040 0.000 1.462 142 I CB 0.070 38.057 38.000 -0.021 0.000 1.092 142 I HN 0.193 nan 8.210 nan 0.000 0.442 143 L N 0.093 121.290 121.223 -0.044 0.000 2.240 143 L HA -0.131 4.207 4.340 -0.003 0.000 0.211 143 L C 2.462 179.306 176.870 -0.044 0.000 1.106 143 L CA 0.736 55.552 54.840 -0.041 0.000 0.793 143 L CB -0.498 41.541 42.059 -0.035 0.000 0.927 143 L HN 0.110 nan 8.230 nan 0.000 0.446 144 K N -0.138 120.232 120.400 -0.049 0.000 2.062 144 K HA -0.062 4.257 4.320 -0.003 0.000 0.205 144 K C 2.125 178.692 176.600 -0.055 0.000 1.051 144 K CA 0.932 57.190 56.287 -0.048 0.000 0.941 144 K CB -0.235 32.234 32.500 -0.052 0.000 0.719 144 K HN 0.110 nan 8.250 nan 0.000 0.440 145 V N 2.323 122.198 119.914 -0.066 0.000 2.261 145 V HA -0.269 3.849 4.120 -0.003 0.000 0.246 145 V C 2.559 178.598 176.094 -0.092 0.000 1.047 145 V CA 1.795 64.044 62.300 -0.086 0.000 1.015 145 V CB -0.438 31.333 31.823 -0.087 0.000 0.642 145 V HN 0.371 nan 8.190 nan 0.000 0.446 146 K N 0.102 120.457 120.400 -0.075 0.000 2.044 146 K HA -0.211 4.107 4.320 -0.003 0.000 0.210 146 K C 2.147 178.714 176.600 -0.055 0.000 1.049 146 K CA 1.976 58.222 56.287 -0.069 0.000 0.927 146 K CB -0.739 31.729 32.500 -0.054 0.000 0.713 146 K HN 0.496 nan 8.250 nan 0.000 0.443 147 G N 1.123 109.898 108.800 -0.043 0.000 2.446 147 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.217 147 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.217 147 G C 1.593 176.478 174.900 -0.025 0.000 1.168 147 G CA 1.148 46.232 45.100 -0.027 0.000 0.771 147 G HN 0.311 nan 8.290 nan 0.000 0.551 148 R N -0.082 120.394 120.500 -0.040 0.000 2.096 148 R HA 0.025 4.364 4.340 -0.003 0.000 0.235 148 R C 2.509 178.778 176.300 -0.052 0.000 1.127 148 R CA 1.330 57.407 56.100 -0.038 0.000 0.968 148 R CB -0.424 29.843 30.300 -0.054 0.000 0.861 148 R HN 0.294 nan 8.270 nan 0.000 0.440 149 M N 0.575 120.111 119.600 -0.106 0.000 2.077 149 M HA -0.062 4.416 4.480 -0.003 0.000 0.261 149 M C 1.657 177.962 176.300 0.008 0.000 1.070 149 M CA 1.485 56.694 55.300 -0.152 0.000 1.125 149 M CB -1.368 31.090 32.600 -0.237 0.000 1.339 149 M HN 0.130 nan 8.290 nan 0.000 0.409 150 N N 0.978 119.683 118.700 0.008 0.000 2.094 150 N HA -0.181 4.557 4.740 -0.003 0.000 0.191 150 N C 1.628 177.182 175.510 0.073 0.000 1.023 150 N CA 1.402 54.481 53.050 0.049 0.000 0.857 150 N CB -0.353 38.151 38.487 0.027 0.000 1.013 150 N HN 0.533 nan 8.380 nan 0.000 0.426 151 E N 0.394 120.627 120.200 0.056 0.000 2.110 151 E HA -0.089 4.259 4.350 -0.003 0.000 0.193 151 E C 1.920 178.585 176.600 0.109 0.000 0.988 151 E CA 0.663 57.101 56.400 0.064 0.000 0.804 151 E CB -0.140 29.587 29.700 0.044 0.000 0.745 151 E HN 0.308 nan 8.360 nan 0.000 0.458 152 L N 0.226 121.545 121.223 0.159 0.000 2.313 152 L HA -0.077 4.261 4.340 -0.003 0.000 0.214 152 L C 2.359 179.435 176.870 0.344 0.000 1.119 152 L CA 0.355 55.367 54.840 0.287 0.000 0.809 152 L CB -0.104 42.156 42.059 0.335 0.000 0.933 152 L HN 0.187 nan 8.230 nan 0.000 0.449 153 M N -0.650 119.101 119.600 0.253 0.000 2.236 153 M HA -0.051 4.427 4.480 -0.003 0.000 0.266 153 M C 2.556 178.959 176.300 0.172 0.000 1.070 153 M CA 1.626 57.058 55.300 0.219 0.000 1.137 153 M CB -0.994 31.722 32.600 0.194 0.000 1.378 153 M HN 0.283 nan 8.290 nan 0.000 0.426 154 A N 0.229 123.125 122.820 0.127 0.000 1.877 154 A HA -0.165 4.154 4.320 -0.003 0.000 0.216 154 A C 2.205 179.821 177.584 0.053 0.000 1.186 154 A CA 1.394 53.474 52.037 0.072 0.000 0.620 154 A CB -0.960 18.069 19.000 0.048 0.000 0.822 154 A HN 0.416 nan 8.150 nan 0.000 0.443 155 L N -0.685 120.576 121.223 0.063 0.000 1.970 155 L HA -0.201 4.137 4.340 -0.003 0.000 0.212 155 L C 2.352 179.178 176.870 -0.073 0.000 1.071 155 L CA 2.733 57.559 54.840 -0.023 0.000 0.751 155 L CB -0.796 41.228 42.059 -0.058 0.000 0.889 155 L HN 0.539 nan 8.230 nan 0.000 0.432 156 H N -1.354 117.727 119.070 0.019 0.000 2.423 156 H HA -0.064 4.490 4.556 -0.003 0.000 0.297 156 H C 1.993 177.315 175.328 -0.011 0.000 1.075 156 H CA 1.738 57.781 56.048 -0.009 0.000 1.342 156 H CB -0.410 29.327 29.762 -0.043 0.000 1.395 156 H HN 0.558 nan 8.280 nan 0.000 0.530 157 T N -3.547 111.079 114.554 0.119 0.000 3.129 157 T HA 0.200 4.549 4.350 -0.003 0.000 0.251 157 T C 2.026 176.722 174.700 -0.007 0.000 1.117 157 T CA 0.479 62.623 62.100 0.072 0.000 1.034 157 T CB -0.083 68.859 68.868 0.124 0.000 0.968 157 T HN 0.534 nan 8.240 nan 0.000 0.526 158 G N 0.981 109.771 108.800 -0.016 0.000 2.257 158 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.267 158 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.267 158 G C 0.342 175.201 174.900 -0.068 0.000 0.984 158 G CA 0.446 45.519 45.100 -0.044 0.000 0.626 158 G HN 0.612 nan 8.290 nan 0.000 0.540 159 Q N 0.704 120.449 119.800 -0.093 0.000 2.697 159 Q HA 0.473 4.811 4.340 -0.003 0.000 0.196 159 Q C 1.052 177.012 176.000 -0.065 0.000 1.121 159 Q CA 0.767 56.487 55.803 -0.139 0.000 1.151 159 Q CB 0.486 29.092 28.738 -0.221 0.000 1.250 159 Q HN 0.872 nan 8.270 nan 0.000 0.658 160 S N -0.638 115.027 115.700 -0.058 0.000 2.549 160 S HA 0.238 4.706 4.470 -0.003 0.000 0.297 160 S C 0.896 175.495 174.600 -0.002 0.000 1.115 160 S CA -0.782 57.402 58.200 -0.026 0.000 1.059 160 S CB 1.146 64.330 63.200 -0.027 0.000 1.046 160 S HN 0.530 nan 8.310 nan 0.000 0.506 161 L N 1.810 123.037 121.223 0.008 0.000 2.021 161 L HA -0.164 4.175 4.340 -0.003 0.000 0.215 161 L C 2.359 179.242 176.870 0.021 0.000 1.074 161 L CA 2.057 56.909 54.840 0.020 0.000 0.760 161 L CB -1.135 40.934 42.059 0.015 0.000 0.889 161 L HN 0.939 nan 8.230 nan 0.000 0.433 162 E N -1.097 119.110 120.200 0.012 0.000 2.017 162 E HA -0.321 4.027 4.350 -0.003 0.000 0.193 162 E C 2.130 178.743 176.600 0.022 0.000 0.997 162 E CA 1.473 57.882 56.400 0.014 0.000 0.804 162 E CB -0.231 29.473 29.700 0.007 0.000 0.757 162 E HN 0.551 nan 8.360 nan 0.000 0.448 163 Q N 0.771 120.581 119.800 0.016 0.000 2.152 163 Q HA -0.190 4.149 4.340 -0.003 0.000 0.206 163 Q C 1.977 178.019 176.000 0.069 0.000 0.985 163 Q CA 1.356 57.174 55.803 0.026 0.000 0.863 163 Q CB -0.113 28.615 28.738 -0.017 0.000 0.904 163 Q HN 0.217 nan 8.270 nan 0.000 0.422 164 I N 0.759 121.372 120.570 0.071 0.000 2.315 164 I HA -0.201 3.968 4.170 -0.003 0.000 0.248 164 I C 1.940 178.107 176.117 0.084 0.000 1.117 164 I CA 1.469 62.837 61.300 0.113 0.000 1.404 164 I CB -1.199 36.863 38.000 0.103 0.000 1.071 164 I HN 0.400 nan 8.210 nan 0.000 0.419 165 E N 0.277 120.510 120.200 0.054 0.000 2.153 165 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 165 E C 2.297 178.919 176.600 0.037 0.000 0.988 165 E CA 0.797 57.219 56.400 0.037 0.000 0.811 165 E CB -0.050 29.664 29.700 0.023 0.000 0.746 165 E HN 0.490 nan 8.360 nan 0.000 0.466 166 R N 0.886 121.413 120.500 0.046 0.000 2.070 166 R HA -0.100 4.238 4.340 -0.003 0.000 0.227 166 R C 1.949 178.283 176.300 0.056 0.000 1.147 166 R CA 1.409 57.537 56.100 0.046 0.000 0.924 166 R CB -0.195 30.136 30.300 0.051 0.000 0.827 166 R HN 0.101 nan 8.270 nan 0.000 0.431 167 D N -0.005 120.447 120.400 0.087 0.000 2.311 167 D HA -0.101 4.537 4.640 -0.003 0.000 0.212 167 D C 1.219 177.547 176.300 0.046 0.000 0.972 167 D CA 1.418 55.472 54.000 0.091 0.000 0.887 167 D CB -0.029 40.881 40.800 0.184 0.000 0.915 167 D HN 0.392 nan 8.370 nan 0.000 0.497 168 T N -2.689 111.893 114.554 0.047 0.000 3.248 168 T HA 0.183 4.531 4.350 -0.003 0.000 0.271 168 T C 1.082 175.792 174.700 0.017 0.000 1.005 168 T CA -0.437 61.682 62.100 0.032 0.000 0.902 168 T CB 0.660 69.555 68.868 0.045 0.000 1.102 168 T HN -0.206 nan 8.240 nan 0.000 0.548 169 E N 1.547 121.754 120.200 0.011 0.000 2.216 169 E HA 0.224 4.573 4.350 -0.003 0.000 0.192 169 E C 0.644 177.237 176.600 -0.012 0.000 0.973 169 E CA 0.500 56.897 56.400 -0.005 0.000 0.851 169 E CB 0.510 30.212 29.700 0.004 0.000 0.804 169 E HN 0.584 nan 8.360 nan 0.000 0.477 170 R N 1.057 121.560 120.500 0.004 0.000 2.744 170 R HA 0.206 4.545 4.340 -0.003 0.000 0.279 170 R C -1.057 175.251 176.300 0.014 0.000 0.977 170 R CA -0.870 55.236 56.100 0.010 0.000 0.906 170 R CB 1.308 31.621 30.300 0.022 0.000 1.197 170 R HN -0.120 nan 8.270 nan 0.000 0.463 171 D N 2.111 122.524 120.400 0.021 0.000 2.772 171 D HA -0.115 4.523 4.640 -0.003 0.000 0.227 171 D C -0.014 176.210 176.300 -0.127 0.000 1.114 171 D CA 1.023 54.986 54.000 -0.063 0.000 0.832 171 D CB 0.397 41.164 40.800 -0.054 0.000 1.154 171 D HN 0.156 nan 8.370 nan 0.000 0.514 172 R N 2.751 123.107 120.500 -0.240 0.000 2.480 172 R HA 0.449 4.787 4.340 -0.003 0.000 0.306 172 R C -1.671 174.444 176.300 -0.309 0.000 0.958 172 R CA -0.568 55.434 56.100 -0.165 0.000 0.861 172 R CB 0.227 30.456 30.300 -0.118 0.000 1.171 172 R HN 0.141 nan 8.270 nan 0.000 0.445 173 F N 4.265 124.185 119.950 -0.049 0.000 2.450 173 F HA 0.658 5.183 4.527 -0.003 0.000 0.328 173 F C -0.531 175.229 175.800 -0.066 0.000 1.068 173 F CA -0.670 57.297 58.000 -0.055 0.000 1.007 173 F CB 1.253 40.235 39.000 -0.030 0.000 1.251 173 F HN 0.242 nan 8.300 nan 0.000 0.492 174 L N 0.065 121.376 121.223 0.146 0.000 2.545 174 L HA 0.377 4.715 4.340 -0.003 0.000 0.258 174 L C -0.338 176.575 176.870 0.072 0.000 0.942 174 L CA -0.835 54.041 54.840 0.060 0.000 0.855 174 L CB 1.499 43.535 42.059 -0.037 0.000 1.374 174 L HN 0.577 nan 8.230 nan 0.000 0.411 175 S N 0.400 116.137 115.700 0.062 0.000 2.655 175 S HA 0.680 5.148 4.470 -0.003 0.000 0.265 175 S C 1.330 175.962 174.600 0.053 0.000 1.240 175 S CA -0.027 58.206 58.200 0.056 0.000 0.986 175 S CB 1.157 64.385 63.200 0.047 0.000 0.985 175 S HN 0.882 nan 8.310 nan 0.000 0.562 176 A N 0.835 123.688 122.820 0.055 0.000 1.908 176 A HA 0.053 4.371 4.320 -0.003 0.000 0.218 176 A C -0.445 177.175 177.584 0.060 0.000 1.181 176 A CA 1.601 53.674 52.037 0.060 0.000 0.627 176 A CB -2.166 16.874 19.000 0.066 0.000 0.818 176 A HN 0.727 nan 8.150 nan 0.000 0.445 177 P HA -0.092 nan 4.420 nan 0.000 0.217 177 P C 1.096 178.434 177.300 0.064 0.000 1.151 177 P CA 1.277 64.411 63.100 0.058 0.000 0.828 177 P CB -0.038 31.692 31.700 0.051 0.000 0.788 178 E N -0.445 119.794 120.200 0.065 0.000 2.150 178 E HA -0.099 4.249 4.350 -0.003 0.000 0.193 178 E C 2.017 178.676 176.600 0.098 0.000 0.985 178 E CA 0.938 57.386 56.400 0.080 0.000 0.814 178 E CB -0.448 29.293 29.700 0.068 0.000 0.752 178 E HN 0.150 nan 8.360 nan 0.000 0.466 179 A N 0.980 123.842 122.820 0.070 0.000 1.858 179 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 179 A C 2.505 180.148 177.584 0.098 0.000 1.190 179 A CA 1.126 53.204 52.037 0.069 0.000 0.617 179 A CB -0.851 18.173 19.000 0.040 0.000 0.827 179 A HN 0.116 nan 8.150 nan 0.000 0.443 180 V N 0.198 120.155 119.914 0.072 0.000 2.252 180 V HA -0.338 3.780 4.120 -0.003 0.000 0.249 180 V C 2.570 178.707 176.094 0.071 0.000 1.056 180 V CA 2.572 64.906 62.300 0.057 0.000 1.022 180 V CB -0.735 31.117 31.823 0.048 0.000 0.641 180 V HN 0.773 nan 8.190 nan 0.000 0.445 181 E N -1.368 118.882 120.200 0.084 0.000 2.171 181 E HA -0.287 4.061 4.350 -0.003 0.000 0.197 181 E C 1.994 178.658 176.600 0.107 0.000 0.997 181 E CA 1.679 58.129 56.400 0.083 0.000 0.810 181 E CB -0.154 29.598 29.700 0.087 0.000 0.738 181 E HN 0.776 nan 8.360 nan 0.000 0.467 182 Y N -0.634 119.673 120.300 0.011 0.000 2.523 182 Y HA 0.130 4.678 4.550 -0.003 0.000 0.279 182 Y C 1.154 177.057 175.900 0.005 0.000 1.139 182 Y CA 0.977 59.083 58.100 0.011 0.000 1.296 182 Y CB 0.758 39.227 38.460 0.015 0.000 1.045 182 Y HN 0.158 nan 8.280 nan 0.000 0.538 183 G N 0.367 109.243 108.800 0.126 0.000 2.149 183 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.235 183 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.235 183 G C 0.680 175.646 174.900 0.110 0.000 1.018 183 G CA 0.484 45.622 45.100 0.063 0.000 0.728 183 G HN 0.457 nan 8.290 nan 0.000 0.508 184 L N -0.828 120.482 121.223 0.145 0.000 2.168 184 L HA 0.331 4.670 4.340 -0.003 0.000 0.203 184 L C 1.616 178.495 176.870 0.015 0.000 1.078 184 L CA 1.491 56.386 54.840 0.092 0.000 0.780 184 L CB 0.132 42.234 42.059 0.071 0.000 0.939 184 L HN 0.454 nan 8.230 nan 0.000 0.451 185 V N -5.466 114.451 119.914 0.005 0.000 3.046 185 V HA 0.378 4.497 4.120 -0.003 0.000 0.316 185 V C -0.002 176.049 176.094 -0.071 0.000 1.104 185 V CA -0.861 61.407 62.300 -0.053 0.000 1.006 185 V CB 1.709 33.511 31.823 -0.035 0.000 1.058 185 V HN 0.007 nan 8.190 nan 0.000 0.440 186 D N 1.093 121.395 120.400 -0.163 0.000 2.216 186 D HA 0.121 4.760 4.640 -0.003 0.000 0.208 186 D C 0.917 177.163 176.300 -0.091 0.000 0.960 186 D CA 1.691 55.603 54.000 -0.147 0.000 0.861 186 D CB 0.718 41.381 40.800 -0.229 0.000 0.985 186 D HN 0.859 nan 8.370 nan 0.000 0.493 187 S N -0.746 114.902 115.700 -0.087 0.000 2.643 187 S HA 0.535 5.003 4.470 -0.003 0.000 0.270 187 S C -1.058 173.643 174.600 0.168 0.000 1.166 187 S CA -0.941 57.293 58.200 0.057 0.000 0.815 187 S CB 1.482 64.748 63.200 0.110 0.000 1.139 187 S HN -0.022 nan 8.310 nan 0.000 0.472 188 I N 1.203 121.881 120.570 0.180 0.000 2.377 188 I HA 0.402 4.570 4.170 -0.003 0.000 0.293 188 I C -0.735 175.493 176.117 0.186 0.000 0.987 188 I CA -0.850 60.558 61.300 0.180 0.000 1.185 188 I CB 1.470 39.537 38.000 0.112 0.000 1.341 188 I HN 0.490 nan 8.210 nan 0.000 0.455 189 L N 5.619 126.934 121.223 0.153 0.000 2.312 189 L HA 0.379 4.717 4.340 -0.003 0.000 0.281 189 L C 0.641 177.534 176.870 0.038 0.000 1.070 189 L CA 0.193 55.052 54.840 0.031 0.000 0.805 189 L CB 1.559 43.562 42.059 -0.093 0.000 1.174 189 L HN 0.735 nan 8.230 nan 0.000 0.434 190 T N -0.799 113.776 114.554 0.036 0.000 3.321 190 T HA 0.101 4.449 4.350 -0.003 0.000 0.251 190 T C -0.392 174.326 174.700 0.029 0.000 0.999 190 T CA 0.110 62.236 62.100 0.044 0.000 1.186 190 T CB 0.227 69.143 68.868 0.079 0.000 1.163 190 T HN 0.504 nan 8.240 nan 0.000 0.399 191 H N 1.097 120.165 119.070 -0.003 0.000 2.840 191 H HA 0.581 5.135 4.556 -0.003 0.000 0.340 191 H C -0.454 174.861 175.328 -0.021 0.000 1.004 191 H CA -1.005 55.038 56.048 -0.009 0.000 1.288 191 H CB 1.273 31.034 29.762 -0.001 0.000 1.607 191 H HN -0.031 nan 8.280 nan 0.000 0.522 192 R N 3.174 123.786 120.500 0.187 0.000 2.587 192 R HA -0.033 4.306 4.340 -0.003 0.000 0.268 192 R C -0.842 175.512 176.300 0.090 0.000 0.978 192 R CA 1.004 57.163 56.100 0.098 0.000 1.097 192 R CB 0.010 30.355 30.300 0.075 0.000 0.917 192 R HN 0.727 nan 8.270 nan 0.000 0.414 193 N N 0.000 118.717 118.700 0.029 0.000 1.763 193 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 193 N CA 0.000 53.056 53.050 0.011 0.000 0.885 193 N CB 0.000 38.492 38.487 0.009 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667