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 3cvh_1_H DATA FIRST_RESID 1 DATA SEQUENCE VLLQQSGPEL VKPGASVKIP cKASGYTFTD YNMDWVKQSH GKSLEWIGDI DATA SEQUENCE NPNNGGTIYN QKFKGKATLT VDKSSSAAYM EVRSLTSEDT AVYYcARKPY DATA SEQUENCE YGNFAWFAYW GQGTLVTVSA AKTTPPSVYP LAPGXXXXXX SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVP 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.031 176.094 -0.105 0.000 1.182 1 V CA 0.000 62.179 62.300 -0.201 0.000 1.235 1 V CB 0.000 31.337 31.823 -0.809 0.000 1.184 2 L N 5.847 127.053 121.223 -0.029 0.000 2.493 2 L HA 0.796 5.137 4.340 0.002 0.000 0.265 2 L C -1.789 175.100 176.870 0.032 0.000 0.954 2 L CA -0.140 54.711 54.840 0.017 0.000 0.844 2 L CB 2.057 44.127 42.059 0.019 0.000 1.302 2 L HN 0.591 nan 8.230 nan 0.000 0.405 3 L N 4.574 125.821 121.223 0.041 0.000 2.342 3 L HA 0.573 4.915 4.340 0.002 0.000 0.276 3 L C -0.494 176.387 176.870 0.019 0.000 0.997 3 L CA -0.501 54.352 54.840 0.021 0.000 0.838 3 L CB 1.562 43.620 42.059 -0.002 0.000 1.224 3 L HN 0.588 nan 8.230 nan 0.000 0.416 4 Q N 3.391 123.191 119.800 0.000 0.000 2.303 4 Q HA 0.413 4.754 4.340 0.002 0.000 0.257 4 Q C -0.858 175.148 176.000 0.010 0.000 0.941 4 Q CA -0.373 55.436 55.803 0.010 0.000 0.931 4 Q CB 2.222 30.961 28.738 0.001 0.000 1.215 4 Q HN 0.561 nan 8.270 nan 0.000 0.437 5 Q N 0.544 120.363 119.800 0.033 0.000 2.306 5 Q HA 0.434 4.776 4.340 0.002 0.000 0.269 5 Q C -0.258 175.774 176.000 0.053 0.000 1.053 5 Q CA -0.685 55.150 55.803 0.052 0.000 0.879 5 Q CB 1.845 30.622 28.738 0.066 0.000 1.344 5 Q HN 0.710 nan 8.270 nan 0.000 0.464 6 S N -0.502 115.239 115.700 0.068 0.000 2.624 6 S HA 0.509 4.980 4.470 0.002 0.000 0.263 6 S C 0.495 175.120 174.600 0.041 0.000 1.287 6 S CA -0.332 57.900 58.200 0.054 0.000 0.990 6 S CB 0.825 64.064 63.200 0.064 0.000 0.950 6 S HN 0.697 nan 8.310 nan 0.000 0.561 7 G N 0.224 109.041 108.800 0.029 0.000 2.553 7 G HA2 0.499 4.460 3.960 0.002 0.000 0.278 7 G HA3 0.499 4.460 3.960 0.002 0.000 0.278 7 G C -2.790 172.121 174.900 0.018 0.000 1.349 7 G CA -1.589 43.521 45.100 0.018 0.000 1.037 7 G HN 0.628 nan 8.290 nan 0.000 0.508 8 P HA 0.167 nan 4.420 nan 0.000 0.266 8 P C -0.603 176.706 177.300 0.015 0.000 1.195 8 P CA 0.306 63.412 63.100 0.010 0.000 0.768 8 P CB 0.698 32.394 31.700 -0.007 0.000 0.838 9 E N 2.092 122.309 120.200 0.028 0.000 2.176 9 E HA 0.352 4.703 4.350 0.002 0.000 0.267 9 E C -0.882 175.745 176.600 0.044 0.000 0.893 9 E CA -0.883 55.535 56.400 0.030 0.000 0.761 9 E CB 2.182 31.898 29.700 0.027 0.000 1.133 9 E HN 0.283 nan 8.360 nan 0.000 0.409 10 L N 4.002 125.254 121.223 0.048 0.000 2.287 10 L HA 0.412 4.753 4.340 0.002 0.000 0.287 10 L C -0.751 176.173 176.870 0.090 0.000 1.022 10 L CA -0.607 54.283 54.840 0.083 0.000 0.814 10 L CB 1.208 43.321 42.059 0.091 0.000 1.217 10 L HN 0.351 nan 8.230 nan 0.000 0.420 11 V N 1.334 121.308 119.914 0.100 0.000 3.130 11 V HA 0.648 4.770 4.120 0.002 0.000 0.310 11 V C -0.713 175.428 176.094 0.079 0.000 1.158 11 V CA -1.172 61.172 62.300 0.073 0.000 1.029 11 V CB 1.870 33.718 31.823 0.042 0.000 1.057 11 V HN 0.665 nan 8.190 nan 0.000 0.436 12 K N 1.606 122.037 120.400 0.052 0.000 2.110 12 K HA 0.583 4.904 4.320 0.002 0.000 0.263 12 K C -2.768 173.848 176.600 0.027 0.000 0.975 12 K CA -1.863 54.447 56.287 0.039 0.000 0.895 12 K CB 1.471 33.986 32.500 0.024 0.000 1.060 12 K HN 0.501 nan 8.250 nan 0.000 0.448 13 P HA -0.091 nan 4.420 nan 0.000 0.262 13 P C 0.611 177.915 177.300 0.007 0.000 1.182 13 P CA 1.042 64.151 63.100 0.016 0.000 0.761 13 P CB 0.530 32.234 31.700 0.008 0.000 0.795 14 G N 1.760 110.563 108.800 0.005 0.000 2.336 14 G HA2 -0.230 3.731 3.960 0.002 0.000 0.233 14 G HA3 -0.230 3.731 3.960 0.002 0.000 0.233 14 G C 0.577 175.473 174.900 -0.006 0.000 1.053 14 G CA 0.122 45.221 45.100 -0.002 0.000 0.625 14 G HN 0.847 nan 8.290 nan 0.000 0.511 15 A N 0.121 122.940 122.820 -0.003 0.000 2.292 15 A HA 0.803 5.124 4.320 0.002 0.000 0.265 15 A C 0.889 178.463 177.584 -0.017 0.000 1.133 15 A CA 1.255 53.287 52.037 -0.008 0.000 0.807 15 A CB 0.425 19.424 19.000 -0.001 0.000 1.102 15 A HN 2.071 nan 8.150 nan 0.000 0.502 16 S N -1.966 113.718 115.700 -0.027 0.000 2.667 16 S HA 0.749 5.220 4.470 0.002 0.000 0.292 16 S C -0.824 173.745 174.600 -0.051 0.000 1.126 16 S CA -0.401 57.772 58.200 -0.046 0.000 0.881 16 S CB 1.324 64.490 63.200 -0.057 0.000 1.132 16 S HN 1.823 nan 8.310 nan 0.000 0.492 17 V N 0.164 120.031 119.914 -0.078 0.000 3.049 17 V HA 0.744 4.866 4.120 0.002 0.000 0.309 17 V C -1.665 174.363 176.094 -0.110 0.000 1.148 17 V CA -0.770 61.483 62.300 -0.079 0.000 0.990 17 V CB 2.240 34.022 31.823 -0.068 0.000 1.039 17 V HN 1.076 nan 8.190 nan 0.000 0.430 18 K N 5.065 125.417 120.400 -0.080 0.000 2.450 18 K HA 0.673 4.994 4.320 0.002 0.000 0.257 18 K C -1.324 175.271 176.600 -0.008 0.000 0.953 18 K CA -0.473 55.771 56.287 -0.072 0.000 0.844 18 K CB 1.400 33.858 32.500 -0.069 0.000 1.103 18 K HN 0.667 nan 8.250 nan 0.000 0.429 19 I N 6.851 127.414 120.570 -0.012 0.000 2.336 19 I HA 0.384 4.555 4.170 0.002 0.000 0.292 19 I C -2.083 174.187 176.117 0.254 0.000 0.991 19 I CA -2.276 59.081 61.300 0.094 0.000 1.227 19 I CB 1.591 39.639 38.000 0.080 0.000 1.366 19 I HN 0.508 nan 8.210 nan 0.000 0.466 20 P HA 0.244 nan 4.420 nan 0.000 0.285 20 P C -1.239 176.159 177.300 0.164 0.000 1.269 20 P CA -0.738 62.509 63.100 0.245 0.000 0.844 20 P CB 1.871 33.718 31.700 0.244 0.000 1.094 21 c N 2.714 121.318 118.600 0.007 0.000 2.781 21 c HA 0.492 5.063 4.570 0.002 0.000 0.348 21 c C -0.523 173.492 174.090 -0.126 0.000 1.051 21 c CA -0.608 55.686 56.329 -0.057 0.000 1.347 21 c CB -0.697 41.695 42.510 -0.198 0.000 1.846 21 c HN 0.537 nan 8.230 nan 0.000 0.473 22 K N 3.890 124.230 120.400 -0.101 0.000 2.248 22 K HA 0.752 5.073 4.320 0.002 0.000 0.281 22 K C -0.052 176.487 176.600 -0.102 0.000 1.054 22 K CA 0.192 56.399 56.287 -0.133 0.000 0.903 22 K CB 1.177 33.617 32.500 -0.099 0.000 1.077 22 K HN 0.850 nan 8.250 nan 0.000 0.474 23 A N 3.043 125.777 122.820 -0.143 0.000 2.324 23 A HA 0.708 5.029 4.320 0.002 0.000 0.330 23 A C -0.864 176.607 177.584 -0.189 0.000 1.165 23 A CA -0.453 51.545 52.037 -0.065 0.000 0.813 23 A CB 0.838 19.929 19.000 0.151 0.000 1.197 23 A HN 0.832 nan 8.150 nan 0.000 0.484 24 S N 0.091 115.718 115.700 -0.122 0.000 2.607 24 S HA 0.745 5.216 4.470 0.002 0.000 0.273 24 S C 0.319 174.880 174.600 -0.065 0.000 1.148 24 S CA 0.094 58.204 58.200 -0.150 0.000 0.833 24 S CB 1.182 64.325 63.200 -0.094 0.000 1.130 24 S HN 2.615 nan 8.310 nan 0.000 0.470 25 G N 0.089 108.850 108.800 -0.065 0.000 2.132 25 G HA2 -0.041 3.920 3.960 0.002 0.000 0.234 25 G HA3 -0.041 3.920 3.960 0.002 0.000 0.234 25 G C -0.336 174.634 174.900 0.117 0.000 0.989 25 G CA 0.749 45.861 45.100 0.019 0.000 0.676 25 G HN 2.195 nan 8.290 nan 0.000 0.522 26 Y N -3.238 117.038 120.300 -0.041 0.000 2.702 26 Y HA 0.636 5.187 4.550 0.002 0.000 0.336 26 Y C -0.070 175.885 175.900 0.092 0.000 1.203 26 Y CA -0.877 57.222 58.100 -0.002 0.000 1.072 26 Y CB 0.239 38.632 38.460 -0.112 0.000 1.327 26 Y HN 0.168 nan 8.280 nan 0.000 0.456 27 T N 4.061 118.769 114.554 0.257 0.000 2.771 27 T HA 0.024 4.375 4.350 0.002 0.000 0.277 27 T C 0.644 175.510 174.700 0.277 0.000 0.919 27 T CA 0.251 62.466 62.100 0.193 0.000 1.163 27 T CB -0.453 68.525 68.868 0.184 0.000 0.876 27 T HN 0.612 nan 8.240 nan 0.000 0.545 28 F N 3.877 123.750 119.950 -0.129 0.000 2.120 28 F HA -0.207 4.321 4.527 0.002 0.000 0.300 28 F C 2.641 178.527 175.800 0.144 0.000 1.095 28 F CA 2.118 60.059 58.000 -0.098 0.000 1.249 28 F CB -0.586 38.310 39.000 -0.173 0.000 0.995 28 F HN 0.601 nan 8.300 nan 0.000 0.480 29 T N -3.530 111.102 114.554 0.129 0.000 3.113 29 T HA -0.065 4.286 4.350 0.002 0.000 0.263 29 T C 1.201 175.867 174.700 -0.056 0.000 1.143 29 T CA 1.025 63.135 62.100 0.017 0.000 1.090 29 T CB -0.366 68.529 68.868 0.046 0.000 0.922 29 T HN 0.142 nan 8.240 nan 0.000 0.521 30 D N 0.040 120.419 120.400 -0.034 0.000 2.349 30 D HA 0.242 4.884 4.640 0.002 0.000 0.214 30 D C -0.604 175.398 176.300 -0.496 0.000 1.063 30 D CA 0.147 53.974 54.000 -0.288 0.000 0.847 30 D CB 0.214 40.809 40.800 -0.341 0.000 0.933 30 D HN 0.499 nan 8.370 nan 0.000 0.513 31 Y N -0.515 119.789 120.300 0.006 0.000 2.644 31 Y HA 0.345 4.896 4.550 0.002 0.000 0.338 31 Y C 0.357 176.243 175.900 -0.023 0.000 1.119 31 Y CA -1.225 56.897 58.100 0.038 0.000 1.060 31 Y CB 1.182 39.625 38.460 -0.028 0.000 1.294 31 Y HN -0.370 nan 8.280 nan 0.000 0.472 32 N N 0.486 119.289 118.700 0.173 0.000 2.530 32 N HA 0.574 5.316 4.740 0.002 0.000 0.283 32 N C -1.476 174.022 175.510 -0.020 0.000 1.238 32 N CA -0.729 52.343 53.050 0.037 0.000 0.971 32 N CB 0.902 39.405 38.487 0.028 0.000 1.195 32 N HN 0.525 nan 8.380 nan 0.000 0.583 33 M N 0.826 120.413 119.600 -0.022 0.000 2.134 33 M HA 0.381 4.862 4.480 0.002 0.000 0.310 33 M C -1.625 174.656 176.300 -0.032 0.000 0.966 33 M CA -0.426 54.833 55.300 -0.069 0.000 0.922 33 M CB 0.719 33.302 32.600 -0.029 0.000 1.537 33 M HN 0.397 nan 8.290 nan 0.000 0.424 34 D N 3.025 123.364 120.400 -0.101 0.000 2.326 34 D HA 0.652 5.293 4.640 0.002 0.000 0.251 34 D C -1.568 174.537 176.300 -0.324 0.000 1.023 34 D CA 0.478 54.486 54.000 0.014 0.000 0.966 34 D CB 0.993 41.997 40.800 0.341 0.000 1.156 34 D HN 0.520 nan 8.370 nan 0.000 0.494 35 W N 0.306 121.448 121.300 -0.264 0.000 2.915 35 W HA 0.625 5.287 4.660 0.002 0.000 0.337 35 W C -1.248 175.080 176.519 -0.320 0.000 1.102 35 W CA -0.709 56.484 57.345 -0.253 0.000 1.224 35 W CB 1.431 30.756 29.460 -0.224 0.000 1.416 35 W HN 0.007 nan 8.180 nan 0.000 0.503 36 V N 2.543 122.488 119.914 0.051 0.000 2.789 36 V HA 0.478 4.599 4.120 0.002 0.000 0.311 36 V C -0.575 175.605 176.094 0.144 0.000 1.073 36 V CA -1.566 60.759 62.300 0.041 0.000 0.921 36 V CB 1.929 33.757 31.823 0.009 0.000 1.009 36 V HN 0.429 nan 8.190 nan 0.000 0.426 37 K N 3.556 123.970 120.400 0.023 0.000 2.244 37 K HA 0.640 4.962 4.320 0.002 0.000 0.260 37 K C -0.914 175.666 176.600 -0.033 0.000 0.951 37 K CA -0.537 55.664 56.287 -0.143 0.000 0.826 37 K CB 1.870 34.242 32.500 -0.213 0.000 1.108 37 K HN 0.790 nan 8.250 nan 0.000 0.433 38 Q N 2.638 122.372 119.800 -0.109 0.000 2.330 38 Q HA 0.356 4.697 4.340 0.002 0.000 0.269 38 Q C -1.785 174.129 176.000 -0.144 0.000 1.022 38 Q CA -0.557 55.234 55.803 -0.020 0.000 0.796 38 Q CB 1.762 30.585 28.738 0.141 0.000 1.271 38 Q HN 0.804 nan 8.270 nan 0.000 0.450 39 S N 2.257 117.898 115.700 -0.099 0.000 2.537 39 S HA 0.368 4.839 4.470 0.002 0.000 0.271 39 S C -1.007 173.544 174.600 -0.081 0.000 1.148 39 S CA -0.991 57.119 58.200 -0.150 0.000 0.868 39 S CB 0.850 64.008 63.200 -0.070 0.000 1.115 39 S HN 0.668 nan 8.310 nan 0.000 0.461 40 H N 1.141 120.230 119.070 0.033 0.000 3.094 40 H HA 0.343 4.901 4.556 0.002 0.000 0.320 40 H C 1.641 176.994 175.328 0.042 0.000 1.000 40 H CA 2.064 58.134 56.048 0.038 0.000 1.413 40 H CB 0.316 30.102 29.762 0.039 0.000 1.405 40 H HN 1.422 nan 8.280 nan 0.000 0.586 41 G N 2.838 111.732 108.800 0.157 0.000 2.493 41 G HA2 -0.259 3.702 3.960 0.002 0.000 0.206 41 G HA3 -0.259 3.702 3.960 0.002 0.000 0.206 41 G C 1.057 176.009 174.900 0.087 0.000 1.109 41 G CA 0.188 45.352 45.100 0.107 0.000 0.689 41 G HN 0.489 nan 8.290 nan 0.000 0.516 42 K N 0.782 121.236 120.400 0.090 0.000 2.477 42 K HA 0.501 4.823 4.320 0.002 0.000 0.208 42 K C 1.275 177.936 176.600 0.100 0.000 1.117 42 K CA 1.422 57.766 56.287 0.095 0.000 1.039 42 K CB 1.216 33.781 32.500 0.108 0.000 0.937 42 K HN 1.422 nan 8.250 nan 0.000 0.570 43 S N -0.267 115.484 115.700 0.085 0.000 3.938 43 S HA -0.323 4.148 4.470 0.002 0.000 0.624 43 S C 0.043 174.697 174.600 0.091 0.000 2.186 43 S CA 0.603 58.849 58.200 0.076 0.000 4.144 43 S CB -1.166 62.081 63.200 0.078 0.000 0.230 43 S HN 0.138 nan 8.310 nan 0.000 0.755 44 L N 2.436 123.726 121.223 0.112 0.000 2.290 44 L HA 0.594 4.936 4.340 0.002 0.000 0.284 44 L C 0.505 177.495 176.870 0.201 0.000 1.078 44 L CA 0.022 54.954 54.840 0.153 0.000 0.815 44 L CB 0.852 43.006 42.059 0.158 0.000 1.162 44 L HN 0.563 nan 8.230 nan 0.000 0.435 45 E N 1.228 121.566 120.200 0.230 0.000 2.293 45 E HA 0.059 4.410 4.350 0.002 0.000 0.270 45 E C -0.557 176.229 176.600 0.311 0.000 0.879 45 E CA -0.708 55.885 56.400 0.321 0.000 0.756 45 E CB 2.116 32.083 29.700 0.444 0.000 1.208 45 E HN 0.522 nan 8.360 nan 0.000 0.428 46 W N 4.612 126.027 121.300 0.192 0.000 2.316 46 W HA -0.148 4.513 4.660 0.002 0.000 0.324 46 W C 1.046 177.578 176.519 0.023 0.000 1.196 46 W CA 2.159 59.578 57.345 0.123 0.000 1.232 46 W CB -0.011 29.559 29.460 0.184 0.000 1.191 46 W HN 0.750 nan 8.180 nan 0.000 0.453 47 I N -2.702 117.659 120.570 -0.349 0.000 4.429 47 I HA -0.181 3.990 4.170 0.002 0.000 0.185 47 I C 0.714 176.233 176.117 -0.997 0.000 0.972 47 I CA 0.892 61.773 61.300 -0.698 0.000 1.557 47 I CB -1.776 35.770 38.000 -0.756 0.000 2.827 47 I HN 0.440 nan 8.210 nan 0.000 0.753 48 G N 0.651 108.424 108.800 -1.711 0.000 2.313 48 G HA2 0.524 4.485 3.960 0.002 0.000 0.296 48 G HA3 0.524 4.485 3.960 0.002 0.000 0.296 48 G C -2.641 171.894 174.900 -0.608 0.000 1.356 48 G CA 0.151 44.407 45.100 -1.406 0.000 0.833 48 G HN 0.683 nan 8.290 nan 0.000 0.552 49 D N -1.637 118.641 120.400 -0.203 0.000 2.552 49 D HA 0.704 5.346 4.640 0.002 0.000 0.239 49 D C -0.389 175.889 176.300 -0.035 0.000 1.139 49 D CA -0.772 53.253 54.000 0.042 0.000 0.914 49 D CB 1.586 42.508 40.800 0.204 0.000 1.461 49 D HN 0.710 nan 8.370 nan 0.000 0.462 50 I N -0.614 119.982 120.570 0.044 0.000 2.569 50 I HA 0.455 4.626 4.170 0.002 0.000 0.296 50 I C -0.602 175.540 176.117 0.042 0.000 1.028 50 I CA -1.146 60.175 61.300 0.034 0.000 1.082 50 I CB 1.855 39.913 38.000 0.097 0.000 1.264 50 I HN 0.344 nan 8.210 nan 0.000 0.429 51 N N 6.587 125.314 118.700 0.044 0.000 2.422 51 N HA 0.295 5.036 4.740 0.002 0.000 0.264 51 N C -1.673 173.870 175.510 0.054 0.000 1.063 51 N CA -1.666 51.421 53.050 0.062 0.000 0.959 51 N CB 1.238 39.775 38.487 0.084 0.000 1.087 51 N HN 0.403 nan 8.380 nan 0.000 0.483 52 P HA -0.066 nan 4.420 nan 0.000 0.229 52 P C -0.106 177.246 177.300 0.086 0.000 1.160 52 P CA 0.952 64.081 63.100 0.048 0.000 0.777 52 P CB 0.373 31.992 31.700 -0.136 0.000 0.814 53 N N 0.776 119.507 118.700 0.052 0.000 2.395 53 N HA -0.052 4.689 4.740 0.002 0.000 0.175 53 N C 0.825 176.365 175.510 0.051 0.000 1.029 53 N CA 1.027 54.105 53.050 0.046 0.000 0.897 53 N CB -0.290 38.206 38.487 0.015 0.000 0.991 53 N HN 0.402 nan 8.380 nan 0.000 0.441 54 N N -2.317 116.416 118.700 0.056 0.000 1.986 54 N HA 0.163 4.904 4.740 0.002 0.000 0.227 54 N C 0.821 176.366 175.510 0.058 0.000 1.387 54 N CA 0.403 53.484 53.050 0.052 0.000 0.810 54 N CB 0.226 38.739 38.487 0.043 0.000 1.140 54 N HN 0.006 nan 8.380 nan 0.000 0.504 55 G N -0.374 108.467 108.800 0.068 0.000 2.155 55 G HA2 -0.207 3.754 3.960 0.002 0.000 0.257 55 G HA3 -0.207 3.754 3.960 0.002 0.000 0.257 55 G C 0.500 175.432 174.900 0.053 0.000 0.983 55 G CA 0.099 45.241 45.100 0.070 0.000 0.676 55 G HN 0.788 nan 8.290 nan 0.000 0.528 56 G N 0.300 109.128 108.800 0.047 0.000 2.305 56 G HA2 0.558 4.519 3.960 0.002 0.000 0.243 56 G HA3 0.558 4.519 3.960 0.002 0.000 0.243 56 G C 0.459 175.361 174.900 0.003 0.000 1.288 56 G CA 1.158 46.279 45.100 0.034 0.000 0.901 56 G HN 1.424 nan 8.290 nan 0.000 0.516 57 T N -0.490 114.052 114.554 -0.021 0.000 2.887 57 T HA 0.709 5.061 4.350 0.002 0.000 0.288 57 T C -0.269 174.331 174.700 -0.167 0.000 1.021 57 T CA -0.822 61.185 62.100 -0.155 0.000 1.000 57 T CB 1.992 70.724 68.868 -0.226 0.000 1.034 57 T HN 0.371 nan 8.240 nan 0.000 0.467 58 I N 2.012 122.410 120.570 -0.288 0.000 2.499 58 I HA 0.440 4.611 4.170 0.002 0.000 0.288 58 I C -1.375 174.560 176.117 -0.303 0.000 1.048 58 I CA -1.085 60.146 61.300 -0.115 0.000 1.062 58 I CB 1.855 39.912 38.000 0.094 0.000 1.238 58 I HN 0.667 nan 8.210 nan 0.000 0.426 59 Y N 3.660 124.002 120.300 0.071 0.000 2.429 59 Y HA 0.312 4.863 4.550 0.002 0.000 0.342 59 Y C 0.535 176.527 175.900 0.155 0.000 1.004 59 Y CA -0.879 57.223 58.100 0.003 0.000 1.075 59 Y CB 1.194 39.664 38.460 0.017 0.000 1.214 59 Y HN 0.472 nan 8.280 nan 0.000 0.455 60 N N 2.114 121.010 118.700 0.326 0.000 2.411 60 N HA -0.103 4.638 4.740 0.002 0.000 0.261 60 N C 0.885 176.589 175.510 0.324 0.000 1.248 60 N CA 0.438 53.755 53.050 0.445 0.000 0.885 60 N CB 1.020 39.841 38.487 0.556 0.000 1.062 60 N HN 0.748 nan 8.380 nan 0.000 0.471 61 Q N 3.351 123.296 119.800 0.242 0.000 2.268 61 Q HA -0.155 4.186 4.340 0.002 0.000 0.210 61 Q C 1.233 177.275 176.000 0.070 0.000 0.988 61 Q CA 1.691 57.579 55.803 0.142 0.000 0.883 61 Q CB 0.005 28.808 28.738 0.110 0.000 0.911 61 Q HN 0.609 nan 8.270 nan 0.000 0.430 62 K N -1.539 118.889 120.400 0.047 0.000 2.211 62 K HA -0.081 4.240 4.320 0.002 0.000 0.203 62 K C 0.910 177.301 176.600 -0.349 0.000 1.050 62 K CA 0.923 57.106 56.287 -0.174 0.000 0.945 62 K CB 0.041 32.375 32.500 -0.276 0.000 0.732 62 K HN 0.174 nan 8.250 nan 0.000 0.451 63 F N 0.686 120.664 119.950 0.046 0.000 2.682 63 F HA 0.146 4.674 4.527 0.002 0.000 0.308 63 F C 0.416 176.154 175.800 -0.102 0.000 1.093 63 F CA -0.503 57.498 58.000 0.002 0.000 1.244 63 F CB 0.350 39.371 39.000 0.034 0.000 1.052 63 F HN -0.254 nan 8.300 nan 0.000 0.573 64 K N 1.054 121.469 120.400 0.024 0.000 2.437 64 K HA 0.199 4.520 4.320 0.002 0.000 0.277 64 K C 1.232 177.722 176.600 -0.183 0.000 1.073 64 K CA 1.221 57.406 56.287 -0.169 0.000 1.105 64 K CB -0.234 32.235 32.500 -0.051 0.000 0.881 64 K HN 0.483 nan 8.250 nan 0.000 0.475 65 G N 3.875 112.498 108.800 -0.295 0.000 2.268 65 G HA2 -0.312 3.649 3.960 0.002 0.000 0.240 65 G HA3 -0.312 3.649 3.960 0.002 0.000 0.240 65 G C 0.862 175.682 174.900 -0.133 0.000 1.010 65 G CA 0.514 45.501 45.100 -0.187 0.000 0.618 65 G HN 0.657 nan 8.290 nan 0.000 0.516 66 K N 1.248 121.593 120.400 -0.092 0.000 2.284 66 K HA 0.682 5.003 4.320 0.002 0.000 0.198 66 K C 1.033 177.612 176.600 -0.036 0.000 1.048 66 K CA 1.693 57.969 56.287 -0.019 0.000 0.987 66 K CB 0.055 32.599 32.500 0.074 0.000 0.800 66 K HN 1.187 nan 8.250 nan 0.000 0.486 67 A N -0.262 122.508 122.820 -0.084 0.000 2.401 67 A HA 0.681 5.003 4.320 0.002 0.000 0.310 67 A C -1.142 176.342 177.584 -0.166 0.000 1.075 67 A CA -0.667 51.299 52.037 -0.118 0.000 0.746 67 A CB 1.629 20.584 19.000 -0.075 0.000 1.277 67 A HN 0.132 nan 8.150 nan 0.000 0.425 68 T N 2.244 116.730 114.554 -0.112 0.000 2.841 68 T HA 0.519 4.870 4.350 0.002 0.000 0.285 68 T C -0.993 173.686 174.700 -0.036 0.000 0.991 68 T CA -0.263 61.827 62.100 -0.015 0.000 0.966 68 T CB 0.807 69.643 68.868 -0.054 0.000 0.962 68 T HN 0.358 nan 8.240 nan 0.000 0.438 69 L N 4.069 125.332 121.223 0.067 0.000 2.289 69 L HA 0.681 5.022 4.340 0.002 0.000 0.285 69 L C 0.838 177.727 176.870 0.032 0.000 1.049 69 L CA -0.067 54.726 54.840 -0.079 0.000 0.804 69 L CB 1.327 43.296 42.059 -0.150 0.000 1.195 69 L HN 0.879 nan 8.230 nan 0.000 0.428 70 T N 0.250 114.852 114.554 0.081 0.000 2.901 70 T HA 0.913 5.264 4.350 0.002 0.000 0.293 70 T C -0.736 174.116 174.700 0.253 0.000 1.084 70 T CA -0.836 61.358 62.100 0.156 0.000 1.008 70 T CB 1.844 70.797 68.868 0.141 0.000 1.170 70 T HN 0.227 nan 8.240 nan 0.000 0.509 71 V N 0.252 120.310 119.914 0.241 0.000 2.686 71 V HA 0.587 4.708 4.120 0.002 0.000 0.306 71 V C -1.185 175.062 176.094 0.256 0.000 1.065 71 V CA -0.889 61.575 62.300 0.272 0.000 0.894 71 V CB 1.787 33.763 31.823 0.256 0.000 1.004 71 V HN 1.023 nan 8.190 nan 0.000 0.424 72 D N 3.368 123.923 120.400 0.259 0.000 2.485 72 D HA 0.219 4.860 4.640 0.002 0.000 0.221 72 D C 1.038 177.397 176.300 0.098 0.000 1.112 72 D CA -0.248 53.856 54.000 0.174 0.000 0.911 72 D CB 1.382 42.297 40.800 0.191 0.000 1.019 72 D HN 0.706 nan 8.370 nan 0.000 0.516 73 K N 1.829 122.324 120.400 0.159 0.000 2.089 73 K HA -0.229 4.092 4.320 0.002 0.000 0.210 73 K C 1.444 178.059 176.600 0.026 0.000 1.048 73 K CA 1.953 58.352 56.287 0.186 0.000 0.926 73 K CB 0.085 32.685 32.500 0.168 0.000 0.714 73 K HN 0.382 nan 8.250 nan 0.000 0.448 74 S N -0.128 115.573 115.700 0.000 0.000 2.406 74 S HA -0.073 4.398 4.470 0.002 0.000 0.228 74 S C 1.706 176.244 174.600 -0.103 0.000 1.020 74 S CA 1.050 59.229 58.200 -0.035 0.000 0.965 74 S CB -0.098 63.096 63.200 -0.009 0.000 0.798 74 S HN 0.404 nan 8.310 nan 0.000 0.488 75 S N 0.446 116.067 115.700 -0.131 0.000 2.583 75 S HA 0.390 4.861 4.470 0.002 0.000 0.239 75 S C 0.309 174.694 174.600 -0.357 0.000 0.966 75 S CA -0.088 58.008 58.200 -0.173 0.000 0.973 75 S CB -0.437 62.716 63.200 -0.079 0.000 0.794 75 S HN 0.354 nan 8.310 nan 0.000 0.463 76 S N 0.892 116.219 115.700 -0.621 0.000 3.447 76 S HA -0.085 4.386 4.470 0.002 0.000 0.371 76 S C 0.174 174.083 174.600 -1.152 0.000 0.951 76 S CA 0.563 57.883 58.200 -1.466 0.000 1.269 76 S CB -1.934 60.617 63.200 -1.082 0.000 0.919 76 S HN 1.342 nan 8.310 nan 0.000 0.516 77 A N 0.294 122.706 122.820 -0.680 0.000 2.374 77 A HA 0.868 5.189 4.320 0.002 0.000 0.305 77 A C -0.129 177.306 177.584 -0.248 0.000 1.053 77 A CA 0.038 51.834 52.037 -0.402 0.000 0.726 77 A CB 1.680 20.457 19.000 -0.372 0.000 1.229 77 A HN 1.313 nan 8.150 nan 0.000 0.431 78 A N 1.651 124.362 122.820 -0.182 0.000 2.330 78 A HA 0.822 5.143 4.320 0.002 0.000 0.327 78 A C -1.364 176.205 177.584 -0.026 0.000 1.155 78 A CA -0.373 51.702 52.037 0.064 0.000 0.803 78 A CB 0.604 19.833 19.000 0.382 0.000 1.208 78 A HN 0.802 nan 8.150 nan 0.000 0.477 79 Y N 0.705 121.189 120.300 0.306 0.000 2.446 79 Y HA 0.637 5.189 4.550 0.002 0.000 0.345 79 Y C 0.071 175.777 175.900 -0.324 0.000 0.984 79 Y CA -0.651 57.498 58.100 0.083 0.000 1.058 79 Y CB 2.240 40.710 38.460 0.016 0.000 1.220 79 Y HN 0.714 nan 8.280 nan 0.000 0.455 80 M N 3.191 122.437 119.600 -0.591 0.000 2.311 80 M HA 0.414 4.895 4.480 0.002 0.000 0.325 80 M C -1.307 174.749 176.300 -0.408 0.000 1.061 80 M CA -0.492 54.327 55.300 -0.802 0.000 0.957 80 M CB 1.659 33.326 32.600 -1.555 0.000 1.646 80 M HN 0.870 nan 8.290 nan 0.000 0.434 81 E N 4.379 124.403 120.200 -0.294 0.000 2.113 81 E HA 0.459 4.810 4.350 0.002 0.000 0.273 81 E C -1.770 174.697 176.600 -0.220 0.000 0.924 81 E CA -0.714 55.558 56.400 -0.213 0.000 0.764 81 E CB 1.497 31.112 29.700 -0.141 0.000 1.104 81 E HN 0.605 nan 8.360 nan 0.000 0.406 82 V N 5.832 125.604 119.914 -0.236 0.000 2.364 82 V HA 0.375 4.496 4.120 0.002 0.000 0.272 82 V C 0.420 176.444 176.094 -0.117 0.000 1.036 82 V CA -0.537 61.647 62.300 -0.193 0.000 0.880 82 V CB 0.885 32.539 31.823 -0.282 0.000 0.991 82 V HN 0.687 nan 8.190 nan 0.000 0.460 83 R N 2.311 122.762 120.500 -0.082 0.000 2.596 83 R HA 0.490 4.831 4.340 0.002 0.000 0.267 83 R C 0.709 176.989 176.300 -0.034 0.000 1.026 83 R CA -0.385 55.680 56.100 -0.059 0.000 1.087 83 R CB 1.071 31.334 30.300 -0.062 0.000 1.132 83 R HN 0.737 nan 8.270 nan 0.000 0.531 84 S N 0.907 116.590 115.700 -0.028 0.000 3.405 84 S HA -0.151 4.320 4.470 0.002 0.000 0.373 84 S C -0.180 174.419 174.600 -0.002 0.000 0.939 84 S CA -0.170 58.021 58.200 -0.016 0.000 1.295 84 S CB -1.064 62.125 63.200 -0.018 0.000 0.919 84 S HN 0.345 nan 8.310 nan 0.000 0.535 85 L N 3.001 124.226 121.223 0.003 0.000 2.410 85 L HA 0.372 4.713 4.340 0.002 0.000 0.273 85 L C 1.215 178.104 176.870 0.032 0.000 1.152 85 L CA 0.353 55.206 54.840 0.023 0.000 0.855 85 L CB 0.858 42.931 42.059 0.024 0.000 1.129 85 L HN 0.602 nan 8.230 nan 0.000 0.463 86 T N -1.896 112.685 114.554 0.045 0.000 2.937 86 T HA 0.220 4.572 4.350 0.002 0.000 0.283 86 T C 1.160 175.898 174.700 0.064 0.000 1.012 86 T CA -0.153 61.974 62.100 0.045 0.000 0.997 86 T CB 1.561 70.451 68.868 0.036 0.000 1.136 86 T HN 0.592 nan 8.240 nan 0.000 0.551 87 S N -0.727 115.008 115.700 0.058 0.000 2.465 87 S HA -0.132 4.340 4.470 0.002 0.000 0.241 87 S C 1.546 176.195 174.600 0.083 0.000 1.000 87 S CA 1.335 59.578 58.200 0.072 0.000 0.964 87 S CB -0.759 62.475 63.200 0.057 0.000 0.763 87 S HN 0.825 nan 8.310 nan 0.000 0.512 88 E N 0.591 120.837 120.200 0.076 0.000 2.482 88 E HA -0.024 4.328 4.350 0.002 0.000 0.196 88 E C 0.649 177.320 176.600 0.119 0.000 1.047 88 E CA 0.625 57.075 56.400 0.083 0.000 0.869 88 E CB 0.086 29.822 29.700 0.060 0.000 0.836 88 E HN 0.566 nan 8.360 nan 0.000 0.520 89 D N -0.166 120.318 120.400 0.140 0.000 2.350 89 D HA -0.017 4.624 4.640 0.002 0.000 0.213 89 D C -0.011 176.436 176.300 0.244 0.000 1.031 89 D CA 0.344 54.477 54.000 0.221 0.000 0.861 89 D CB 0.315 41.229 40.800 0.191 0.000 0.926 89 D HN -0.027 nan 8.370 nan 0.000 0.520 90 T N 1.614 116.265 114.554 0.162 0.000 2.829 90 T HA 0.421 4.772 4.350 0.002 0.000 0.293 90 T C 0.209 174.953 174.700 0.074 0.000 0.970 90 T CA 0.159 62.344 62.100 0.142 0.000 1.168 90 T CB 0.651 69.594 68.868 0.125 0.000 0.911 90 T HN 0.189 nan 8.240 nan 0.000 0.535 91 A N 3.267 126.111 122.820 0.040 0.000 2.452 91 A HA 0.554 4.875 4.320 0.002 0.000 0.294 91 A C -1.374 176.073 177.584 -0.229 0.000 1.010 91 A CA -0.801 51.132 52.037 -0.174 0.000 0.613 91 A CB 0.646 19.433 19.000 -0.355 0.000 1.363 91 A HN 0.550 nan 8.150 nan 0.000 0.463 92 V N 0.933 120.635 119.914 -0.353 0.000 2.394 92 V HA 0.505 4.627 4.120 0.002 0.000 0.282 92 V C -1.210 174.555 176.094 -0.548 0.000 1.031 92 V CA -0.078 62.011 62.300 -0.351 0.000 0.881 92 V CB 0.794 32.399 31.823 -0.363 0.000 0.982 92 V HN 0.655 nan 8.190 nan 0.000 0.451 93 Y N 4.226 124.391 120.300 -0.225 0.000 2.328 93 Y HA 0.577 5.128 4.550 0.002 0.000 0.337 93 Y C -0.346 175.471 175.900 -0.138 0.000 0.966 93 Y CA -0.556 57.490 58.100 -0.090 0.000 1.136 93 Y CB 1.217 39.695 38.460 0.030 0.000 1.170 93 Y HN 0.524 nan 8.280 nan 0.000 0.470 94 Y N 2.051 122.493 120.300 0.236 0.000 2.361 94 Y HA 0.480 5.031 4.550 0.002 0.000 0.332 94 Y C 0.461 176.333 175.900 -0.047 0.000 1.101 94 Y CA -1.372 56.814 58.100 0.144 0.000 1.137 94 Y CB 1.050 39.667 38.460 0.260 0.000 1.207 94 Y HN 0.699 nan 8.280 nan 0.000 0.463 95 c N 0.938 119.414 118.600 -0.206 0.000 2.364 95 c HA 1.010 5.581 4.570 0.002 0.000 0.356 95 c C 0.058 173.850 174.090 -0.496 0.000 1.201 95 c CA -0.656 55.189 56.329 -0.806 0.000 2.227 95 c CB 0.076 41.765 42.510 -1.369 0.000 2.387 95 c HN 1.021 nan 8.230 nan 0.000 0.546 96 A N 2.521 124.974 122.820 -0.612 0.000 2.609 96 A HA 0.895 5.217 4.320 0.002 0.000 0.291 96 A C -1.025 176.355 177.584 -0.340 0.000 1.096 96 A CA -0.671 51.008 52.037 -0.596 0.000 0.684 96 A CB 1.416 19.684 19.000 -1.220 0.000 1.282 96 A HN 1.022 nan 8.150 nan 0.000 0.412 97 R N 1.056 121.420 120.500 -0.228 0.000 2.513 97 R HA 0.372 4.713 4.340 0.002 0.000 0.301 97 R C -0.680 175.518 176.300 -0.170 0.000 0.968 97 R CA -0.727 55.268 56.100 -0.175 0.000 0.872 97 R CB 1.234 31.351 30.300 -0.306 0.000 1.177 97 R HN 0.789 nan 8.270 nan 0.000 0.444 98 K N 4.272 124.523 120.400 -0.249 0.000 2.286 98 K HA 0.083 4.404 4.320 0.002 0.000 0.256 98 K C -1.767 174.532 176.600 -0.501 0.000 0.999 98 K CA -1.366 54.594 56.287 -0.546 0.000 0.908 98 K CB 0.583 32.697 32.500 -0.644 0.000 0.981 98 K HN 0.422 nan 8.250 nan 0.000 0.500 99 P HA -0.096 nan 4.420 nan 0.000 0.229 99 P C -0.381 176.829 177.300 -0.151 0.000 1.160 99 P CA 1.363 64.202 63.100 -0.434 0.000 0.777 99 P CB 0.045 31.431 31.700 -0.523 0.000 0.814 100 Y N -3.339 116.913 120.300 -0.081 0.000 2.728 100 Y HA 0.553 5.104 4.550 0.002 0.000 0.330 100 Y C -0.824 175.088 175.900 0.020 0.000 1.234 100 Y CA -2.935 55.191 58.100 0.044 0.000 1.070 100 Y CB -0.138 38.286 38.460 -0.059 0.000 1.300 100 Y HN -0.283 nan 8.280 nan 0.000 0.467 101 Y N 1.375 121.749 120.300 0.124 0.000 2.359 101 Y HA 0.611 5.162 4.550 0.002 0.000 0.334 101 Y C 0.153 176.110 175.900 0.095 0.000 1.058 101 Y CA 0.943 59.053 58.100 0.017 0.000 1.244 101 Y CB 0.316 38.706 38.460 -0.117 0.000 1.187 101 Y HN 1.051 nan 8.280 nan 0.000 0.510 102 G N 4.408 112.994 108.800 -0.358 0.000 2.316 102 G HA2 -0.056 3.905 3.960 0.002 0.000 0.296 102 G HA3 -0.056 3.905 3.960 0.002 0.000 0.296 102 G C -0.741 173.886 174.900 -0.454 0.000 1.399 102 G CA -0.852 44.041 45.100 -0.345 0.000 0.833 102 G HN 0.470 nan 8.290 nan 0.000 0.565 103 N N -1.011 117.311 118.700 -0.629 0.000 2.416 103 N HA 0.128 4.870 4.740 0.002 0.000 0.177 103 N C -0.080 174.785 175.510 -1.074 0.000 1.036 103 N CA 0.889 53.342 53.050 -0.995 0.000 0.901 103 N CB -0.034 37.578 38.487 -1.459 0.000 0.976 103 N HN 0.348 nan 8.380 nan 0.000 0.444 104 F N 0.372 120.214 119.950 -0.180 0.000 2.443 104 F HA 0.712 5.240 4.527 0.002 0.000 0.369 104 F C 0.297 176.007 175.800 -0.150 0.000 1.090 104 F CA -0.930 56.973 58.000 -0.163 0.000 1.129 104 F CB 0.989 39.938 39.000 -0.084 0.000 1.367 104 F HN -0.153 nan 8.300 nan 0.000 0.465 105 A N 1.872 124.552 122.820 -0.233 0.000 2.594 105 A HA 0.849 5.170 4.320 0.002 0.000 0.307 105 A C -2.020 175.269 177.584 -0.492 0.000 1.203 105 A CA -0.835 50.924 52.037 -0.464 0.000 0.644 105 A CB 0.847 19.208 19.000 -1.064 0.000 1.349 105 A HN 0.672 nan 8.150 nan 0.000 0.510 106 W N -2.021 118.941 121.300 -0.563 0.000 2.804 106 W HA 0.827 5.488 4.660 0.002 0.000 0.352 106 W C -1.556 174.501 176.519 -0.770 0.000 1.153 106 W CA -1.298 55.698 57.345 -0.581 0.000 1.119 106 W CB 0.286 29.600 29.460 -0.243 0.000 1.448 106 W HN 0.365 nan 8.180 nan 0.000 0.600 107 F N 1.764 121.761 119.950 0.078 0.000 2.361 107 F HA 0.552 5.080 4.527 0.002 0.000 0.364 107 F C 1.072 176.870 175.800 -0.005 0.000 1.120 107 F CA -0.681 57.197 58.000 -0.204 0.000 1.102 107 F CB 1.308 39.956 39.000 -0.587 0.000 1.183 107 F HN 0.718 nan 8.300 nan 0.000 0.476 108 A N 3.062 125.856 122.820 -0.043 0.000 2.081 108 A HA 0.167 4.489 4.320 0.002 0.000 0.214 108 A C -0.348 176.931 177.584 -0.509 0.000 1.158 108 A CA 0.861 52.775 52.037 -0.205 0.000 0.724 108 A CB -0.199 18.570 19.000 -0.384 0.000 0.826 108 A HN 0.624 nan 8.150 nan 0.000 0.463 109 Y N -2.903 117.380 120.300 -0.028 0.000 2.492 109 Y HA 0.528 5.079 4.550 0.002 0.000 0.346 109 Y C -1.120 174.687 175.900 -0.155 0.000 0.997 109 Y CA -1.131 56.968 58.100 -0.001 0.000 1.025 109 Y CB 1.245 39.635 38.460 -0.116 0.000 1.263 109 Y HN 0.242 nan 8.280 nan 0.000 0.454 110 W N 0.725 122.075 121.300 0.084 0.000 2.819 110 W HA 0.694 5.356 4.660 0.002 0.000 0.337 110 W C 0.269 176.815 176.519 0.046 0.000 1.077 110 W CA -1.230 56.113 57.345 -0.002 0.000 1.226 110 W CB 1.747 31.138 29.460 -0.114 0.000 1.419 110 W HN 0.732 nan 8.180 nan 0.000 0.502 111 G N 1.529 110.477 108.800 0.247 0.000 2.606 111 G HA2 0.186 4.147 3.960 0.002 0.000 0.252 111 G HA3 0.186 4.147 3.960 0.002 0.000 0.252 111 G C 0.770 175.866 174.900 0.327 0.000 1.206 111 G CA -0.407 44.814 45.100 0.201 0.000 0.861 111 G HN 0.582 nan 8.290 nan 0.000 0.561 112 Q N 0.252 120.177 119.800 0.209 0.000 2.437 112 Q HA 0.148 4.489 4.340 0.002 0.000 0.210 112 Q C 0.897 177.011 176.000 0.188 0.000 0.972 112 Q CA 0.990 56.913 55.803 0.199 0.000 0.903 112 Q CB -0.475 28.328 28.738 0.108 0.000 0.967 112 Q HN 1.785 nan 8.270 nan 0.000 0.486 113 G N 0.282 109.147 108.800 0.108 0.000 2.777 113 G HA2 -0.164 3.798 3.960 0.002 0.000 0.686 113 G HA3 -0.164 3.798 3.960 0.002 0.000 0.686 113 G C -0.850 173.970 174.900 -0.134 0.000 1.177 113 G CA -0.145 44.793 45.100 -0.271 0.000 0.775 113 G HN 0.213 nan 8.290 nan 0.000 0.613 114 T N 2.572 117.068 114.554 -0.097 0.000 2.791 114 T HA 0.496 4.847 4.350 0.002 0.000 0.288 114 T C 0.281 174.998 174.700 0.028 0.000 0.999 114 T CA -0.401 61.703 62.100 0.007 0.000 0.952 114 T CB 1.428 70.345 68.868 0.082 0.000 0.938 114 T HN 1.035 nan 8.240 nan 0.000 0.444 115 L N 5.664 126.888 121.223 0.003 0.000 2.367 115 L HA 0.552 4.893 4.340 0.002 0.000 0.275 115 L C -0.774 176.145 176.870 0.081 0.000 1.129 115 L CA 0.177 55.031 54.840 0.022 0.000 0.839 115 L CB 0.488 42.543 42.059 -0.007 0.000 1.133 115 L HN 0.397 nan 8.230 nan 0.000 0.453 116 V N 4.549 124.548 119.914 0.142 0.000 2.444 116 V HA 0.486 4.607 4.120 0.002 0.000 0.294 116 V C -0.151 176.025 176.094 0.136 0.000 1.022 116 V CA -0.473 61.916 62.300 0.149 0.000 0.850 116 V CB 1.853 33.806 31.823 0.216 0.000 0.992 116 V HN 0.882 nan 8.190 nan 0.000 0.426 117 T N 4.451 119.073 114.554 0.113 0.000 2.770 117 T HA 0.498 4.849 4.350 0.002 0.000 0.283 117 T C -0.320 174.468 174.700 0.147 0.000 0.988 117 T CA -0.404 61.776 62.100 0.134 0.000 0.957 117 T CB 1.514 70.461 68.868 0.132 0.000 0.930 117 T HN 0.316 nan 8.240 nan 0.000 0.443 118 V N 3.393 123.394 119.914 0.144 0.000 2.348 118 V HA 0.713 4.834 4.120 0.002 0.000 0.270 118 V C 0.230 176.407 176.094 0.138 0.000 1.037 118 V CA -0.365 62.010 62.300 0.124 0.000 0.872 118 V CB 0.882 32.763 31.823 0.096 0.000 1.002 118 V HN 0.936 nan 8.190 nan 0.000 0.464 119 S N 3.438 119.228 115.700 0.150 0.000 2.550 119 S HA 0.734 5.205 4.470 0.002 0.000 0.270 119 S C 0.392 175.004 174.600 0.021 0.000 1.145 119 S CA 0.250 58.516 58.200 0.110 0.000 0.852 119 S CB 2.160 65.514 63.200 0.257 0.000 1.119 119 S HN 0.883 nan 8.310 nan 0.000 0.465 120 A N 1.762 124.531 122.820 -0.086 0.000 2.303 120 A HA 0.731 5.052 4.320 0.002 0.000 0.217 120 A C 1.032 178.485 177.584 -0.219 0.000 1.205 120 A CA 0.552 52.525 52.037 -0.106 0.000 0.875 120 A CB -0.590 18.363 19.000 -0.078 0.000 0.910 120 A HN 1.357 nan 8.150 nan 0.000 0.501 121 A N 1.129 123.661 122.820 -0.480 0.000 2.498 121 A HA 0.441 4.763 4.320 0.002 0.000 0.239 121 A C 0.425 177.689 177.584 -0.533 0.000 1.068 121 A CA 0.075 51.681 52.037 -0.718 0.000 0.766 121 A CB -0.088 18.080 19.000 -1.386 0.000 1.003 121 A HN 0.607 nan 8.150 nan 0.000 0.497 122 K N 1.129 121.387 120.400 -0.236 0.000 2.087 122 K HA 0.537 4.858 4.320 0.002 0.000 0.255 122 K C -0.285 176.413 176.600 0.163 0.000 0.988 122 K CA -0.433 55.852 56.287 -0.003 0.000 0.915 122 K CB 0.454 32.960 32.500 0.009 0.000 1.043 122 K HN 0.411 nan 8.250 nan 0.000 0.457 123 T N 2.101 116.817 114.554 0.271 0.000 2.891 123 T HA 0.024 4.375 4.350 0.002 0.000 0.296 123 T C -0.446 174.417 174.700 0.270 0.000 1.025 123 T CA 0.268 62.570 62.100 0.335 0.000 1.149 123 T CB -0.076 68.919 68.868 0.213 0.000 1.007 123 T HN 0.613 nan 8.240 nan 0.000 0.528 124 T N 6.063 120.823 114.554 0.344 0.000 3.071 124 T HA 0.436 4.787 4.350 0.002 0.000 0.311 124 T C -2.691 172.157 174.700 0.247 0.000 1.042 124 T CA -1.066 61.179 62.100 0.240 0.000 1.028 124 T CB 2.164 71.144 68.868 0.186 0.000 1.068 124 T HN 0.312 nan 8.240 nan 0.000 0.451 125 P HA 0.370 nan 4.420 nan 0.000 0.277 125 P C -2.782 174.531 177.300 0.022 0.000 1.240 125 P CA -1.838 61.339 63.100 0.129 0.000 0.798 125 P CB -0.067 31.706 31.700 0.122 0.000 0.979 126 P HA 0.120 nan 4.420 nan 0.000 0.275 126 P C -0.461 176.773 177.300 -0.110 0.000 1.228 126 P CA -0.034 63.026 63.100 -0.068 0.000 0.786 126 P CB 0.483 32.040 31.700 -0.238 0.000 0.927 127 S N 0.827 116.439 115.700 -0.147 0.000 2.499 127 S HA 0.352 4.823 4.470 0.002 0.000 0.279 127 S C 0.055 174.269 174.600 -0.644 0.000 1.219 127 S CA -0.589 57.395 58.200 -0.360 0.000 1.062 127 S CB 0.680 63.690 63.200 -0.318 0.000 0.978 127 S HN 0.220 nan 8.310 nan 0.000 0.489 128 V N 4.489 124.009 119.914 -0.657 0.000 2.378 128 V HA 0.422 4.543 4.120 0.002 0.000 0.288 128 V C -1.430 174.389 176.094 -0.459 0.000 1.016 128 V CA -0.610 61.398 62.300 -0.488 0.000 0.840 128 V CB 0.549 32.224 31.823 -0.248 0.000 0.994 128 V HN 0.784 nan 8.190 nan 0.000 0.431 129 Y N 6.138 126.451 120.300 0.021 0.000 2.393 129 Y HA 0.595 5.146 4.550 0.002 0.000 0.341 129 Y C -2.235 173.695 175.900 0.051 0.000 0.988 129 Y CA -3.435 54.687 58.100 0.036 0.000 1.078 129 Y CB 1.782 40.266 38.460 0.039 0.000 1.203 129 Y HN 0.411 nan 8.280 nan 0.000 0.453 130 P HA 0.280 nan 4.420 nan 0.000 0.279 130 P C -0.963 176.436 177.300 0.165 0.000 1.239 130 P CA -0.190 63.019 63.100 0.182 0.000 0.789 130 P CB 1.411 33.214 31.700 0.172 0.000 0.933 131 L N 2.156 123.469 121.223 0.150 0.000 2.353 131 L HA 0.614 4.955 4.340 0.002 0.000 0.270 131 L C 0.258 177.152 176.870 0.040 0.000 1.003 131 L CA -0.704 54.194 54.840 0.096 0.000 0.862 131 L CB 1.400 43.514 42.059 0.092 0.000 1.221 131 L HN 0.360 nan 8.230 nan 0.000 0.430 132 A N 4.820 127.675 122.820 0.058 0.000 2.324 132 A HA 0.938 5.260 4.320 0.002 0.000 0.330 132 A C -2.157 175.452 177.584 0.041 0.000 1.165 132 A CA -1.142 50.918 52.037 0.039 0.000 0.813 132 A CB 0.690 19.825 19.000 0.224 0.000 1.197 132 A HN 0.493 nan 8.150 nan 0.000 0.484 133 P HA 0.557 nan 4.420 nan 0.000 0.275 133 P C 0.123 177.467 177.300 0.073 0.000 1.266 133 P CA 0.006 63.121 63.100 0.026 0.000 0.793 133 P CB 0.895 32.597 31.700 0.003 0.000 1.074 142 M N 1.804 121.411 119.600 0.012 0.000 2.163 142 M HA 0.537 5.019 4.480 0.002 0.000 0.356 142 M C -0.151 176.135 176.300 -0.024 0.000 0.863 142 M CA 0.077 55.375 55.300 -0.005 0.000 1.113 142 M CB 1.017 33.610 32.600 -0.011 0.000 2.038 142 M HN 0.477 nan 8.290 nan 0.000 0.691 143 V N 2.748 122.651 119.914 -0.018 0.000 4.015 143 V HA -0.234 3.887 4.120 0.002 0.000 0.524 143 V C -0.367 175.641 176.094 -0.144 0.000 0.686 143 V CA 1.272 63.536 62.300 -0.060 0.000 2.034 143 V CB -0.636 31.177 31.823 -0.017 0.000 2.413 143 V HN 0.595 nan 8.190 nan 0.000 0.515 144 T N 8.826 123.288 114.554 -0.153 0.000 2.867 144 T HA 0.740 5.091 4.350 0.002 0.000 0.282 144 T C -0.105 174.429 174.700 -0.277 0.000 1.000 144 T CA -0.411 61.572 62.100 -0.194 0.000 1.042 144 T CB 1.265 70.068 68.868 -0.109 0.000 0.973 144 T HN 0.627 nan 8.240 nan 0.000 0.465 145 L N 1.247 122.254 121.223 -0.360 0.000 2.309 145 L HA 0.920 5.261 4.340 0.002 0.000 0.261 145 L C 0.497 177.217 176.870 -0.249 0.000 1.021 145 L CA -0.966 53.647 54.840 -0.379 0.000 0.823 145 L CB 2.342 44.052 42.059 -0.582 0.000 1.366 145 L HN 0.813 nan 8.230 nan 0.000 0.423 146 G N -0.761 108.034 108.800 -0.008 0.000 2.788 146 G HA2 0.621 4.582 3.960 0.002 0.000 0.293 146 G HA3 0.621 4.582 3.960 0.002 0.000 0.293 146 G C -2.212 172.961 174.900 0.456 0.000 1.392 146 G CA -0.385 44.857 45.100 0.237 0.000 0.810 146 G HN 0.592 nan 8.290 nan 0.000 0.508 147 c N -0.359 118.485 118.600 0.407 0.000 2.701 147 c HA 0.661 5.233 4.570 0.002 0.000 0.336 147 c C -1.201 172.990 174.090 0.167 0.000 1.123 147 c CA -0.624 55.840 56.329 0.225 0.000 1.326 147 c CB 0.830 43.361 42.510 0.035 0.000 1.833 147 c HN 0.734 nan 8.230 nan 0.000 0.473 148 L N 5.875 127.185 121.223 0.145 0.000 2.298 148 L HA 0.685 5.026 4.340 0.002 0.000 0.284 148 L C -0.618 176.295 176.870 0.073 0.000 1.013 148 L CA 0.054 54.986 54.840 0.154 0.000 0.824 148 L CB 1.421 43.623 42.059 0.238 0.000 1.221 148 L HN 0.476 nan 8.230 nan 0.000 0.418 149 V N 5.935 125.890 119.914 0.069 0.000 2.277 149 V HA 0.411 4.532 4.120 0.002 0.000 0.269 149 V C 0.018 176.201 176.094 0.148 0.000 1.036 149 V CA -0.634 61.673 62.300 0.012 0.000 0.821 149 V CB 0.784 32.581 31.823 -0.044 0.000 1.052 149 V HN 0.742 nan 8.190 nan 0.000 0.462 150 K N 3.563 124.014 120.400 0.085 0.000 2.292 150 K HA 0.652 4.973 4.320 0.002 0.000 0.257 150 K C 0.485 177.177 176.600 0.152 0.000 0.940 150 K CA 0.162 56.545 56.287 0.160 0.000 0.811 150 K CB 1.612 34.244 32.500 0.220 0.000 1.120 150 K HN 0.855 nan 8.250 nan 0.000 0.428 151 G N 3.731 112.615 108.800 0.140 0.000 2.325 151 G HA2 -0.240 3.722 3.960 0.002 0.000 0.248 151 G HA3 -0.240 3.722 3.960 0.002 0.000 0.248 151 G C -0.975 174.000 174.900 0.125 0.000 1.108 151 G CA 0.493 45.646 45.100 0.087 0.000 0.881 151 G HN 0.705 nan 8.290 nan 0.000 0.494 152 Y N -1.806 118.521 120.300 0.044 0.000 2.562 152 Y HA 0.891 5.442 4.550 0.002 0.000 0.343 152 Y C -0.613 175.424 175.900 0.229 0.000 1.025 152 Y CA -2.969 55.126 58.100 -0.009 0.000 1.082 152 Y CB 1.685 39.947 38.460 -0.328 0.000 1.264 152 Y HN 0.517 nan 8.280 nan 0.000 0.478 153 F N 4.128 124.194 119.950 0.194 0.000 2.615 153 F HA 0.708 5.237 4.527 0.002 0.000 0.312 153 F C -2.993 173.038 175.800 0.384 0.000 1.119 153 F CA -2.196 55.965 58.000 0.269 0.000 0.979 153 F CB 2.472 41.578 39.000 0.175 0.000 1.266 153 F HN 0.451 nan 8.300 nan 0.000 0.444 154 P HA 0.327 nan 4.420 nan 0.000 0.344 154 P C -1.176 176.041 177.300 -0.137 0.000 1.282 154 P CA -0.212 62.394 63.100 -0.822 0.000 0.769 154 P CB 1.285 32.361 31.700 -1.040 0.000 1.561 155 E N -0.301 119.701 120.200 -0.331 0.000 2.283 155 E HA 0.383 4.735 4.350 0.002 0.000 0.267 155 E C -1.807 174.733 176.600 -0.100 0.000 1.045 155 E CA -1.434 54.865 56.400 -0.169 0.000 0.884 155 E CB -0.016 29.473 29.700 -0.352 0.000 1.106 155 E HN 0.425 nan 8.360 nan 0.000 0.408 156 P HA 0.341 nan 4.420 nan 0.000 0.289 156 P C -1.190 176.115 177.300 0.008 0.000 1.300 156 P CA -0.602 62.481 63.100 -0.029 0.000 0.828 156 P CB 0.883 32.554 31.700 -0.048 0.000 1.235 157 V N -0.742 119.119 119.914 -0.087 0.000 2.656 157 V HA 0.412 4.533 4.120 0.002 0.000 0.307 157 V C -0.165 175.846 176.094 -0.138 0.000 1.051 157 V CA -0.268 61.907 62.300 -0.210 0.000 0.893 157 V CB 2.157 33.609 31.823 -0.618 0.000 0.999 157 V HN 0.618 nan 8.190 nan 0.000 0.426 158 T N 4.160 118.637 114.554 -0.129 0.000 2.895 158 T HA 0.732 5.084 4.350 0.002 0.000 0.283 158 T C -0.961 173.658 174.700 -0.135 0.000 1.014 158 T CA -0.281 61.756 62.100 -0.105 0.000 1.037 158 T CB 1.431 70.248 68.868 -0.086 0.000 1.006 158 T HN 0.435 nan 8.240 nan 0.000 0.468 159 V N 3.524 123.363 119.914 -0.124 0.000 2.668 159 V HA 0.664 4.786 4.120 0.002 0.000 0.304 159 V C -0.109 175.874 176.094 -0.185 0.000 1.071 159 V CA -0.988 61.198 62.300 -0.190 0.000 0.894 159 V CB 1.968 33.689 31.823 -0.170 0.000 1.008 159 V HN 1.097 nan 8.190 nan 0.000 0.425 160 T N -0.189 114.199 114.554 -0.277 0.000 2.906 160 T HA 0.743 5.094 4.350 0.002 0.000 0.295 160 T C -1.424 173.065 174.700 -0.351 0.000 1.075 160 T CA -0.697 61.292 62.100 -0.185 0.000 1.005 160 T CB 1.881 70.700 68.868 -0.081 0.000 1.136 160 T HN 0.440 nan 8.240 nan 0.000 0.498 161 W N 0.963 122.251 121.300 -0.021 0.000 2.478 161 W HA 0.536 5.197 4.660 0.002 0.000 0.318 161 W C 0.104 176.618 176.519 -0.008 0.000 1.062 161 W CA -0.307 57.029 57.345 -0.015 0.000 1.210 161 W CB 0.656 30.102 29.460 -0.023 0.000 1.325 161 W HN 0.826 nan 8.180 nan 0.000 0.496 162 N N 1.776 120.600 118.700 0.207 0.000 2.714 162 N HA -0.253 4.488 4.740 0.002 0.000 0.252 162 N C 0.208 175.760 175.510 0.071 0.000 1.014 162 N CA 1.530 54.656 53.050 0.128 0.000 0.735 162 N CB -1.677 36.893 38.487 0.139 0.000 0.924 162 N HN 0.504 nan 8.380 nan 0.000 0.540 163 S N -2.984 112.735 115.700 0.031 0.000 3.521 163 S HA -0.146 4.325 4.470 0.002 0.000 0.328 163 S C 1.431 176.042 174.600 0.019 0.000 1.165 163 S CA 1.784 59.988 58.200 0.007 0.000 0.941 163 S CB -1.514 61.690 63.200 0.006 0.000 0.951 163 S HN 1.669 nan 8.310 nan 0.000 0.539 164 G N -0.929 107.898 108.800 0.045 0.000 2.213 164 G HA2 -0.298 3.663 3.960 0.002 0.000 0.226 164 G HA3 -0.298 3.663 3.960 0.002 0.000 0.226 164 G C 0.846 175.779 174.900 0.056 0.000 0.992 164 G CA 0.630 45.760 45.100 0.049 0.000 0.632 164 G HN 0.747 nan 8.290 nan 0.000 0.511 165 S N -0.217 115.519 115.700 0.060 0.000 2.383 165 S HA 0.082 4.553 4.470 0.002 0.000 0.229 165 S C 1.123 175.755 174.600 0.054 0.000 1.030 165 S CA 0.902 59.133 58.200 0.051 0.000 1.002 165 S CB -0.111 63.120 63.200 0.053 0.000 0.829 165 S HN 0.490 nan 8.310 nan 0.000 0.467 166 L N 1.262 122.538 121.223 0.089 0.000 2.272 166 L HA 0.374 4.715 4.340 0.002 0.000 0.284 166 L C 0.823 177.738 176.870 0.075 0.000 1.045 166 L CA -0.259 54.620 54.840 0.065 0.000 0.842 166 L CB 1.322 43.425 42.059 0.074 0.000 1.224 166 L HN 0.081 nan 8.230 nan 0.000 0.430 167 S N 0.155 115.866 115.700 0.018 0.000 2.930 167 S HA -0.086 4.385 4.470 0.002 0.000 0.253 167 S C 1.914 176.478 174.600 -0.059 0.000 1.083 167 S CA 0.741 58.945 58.200 0.006 0.000 0.836 167 S CB 0.253 63.461 63.200 0.014 0.000 0.814 167 S HN 0.640 nan 8.310 nan 0.000 0.467 168 S N 1.120 116.782 115.700 -0.063 0.000 2.374 168 S HA 0.011 4.482 4.470 0.002 0.000 0.227 168 S C 1.369 175.885 174.600 -0.139 0.000 1.037 168 S CA 1.808 59.958 58.200 -0.084 0.000 1.024 168 S CB -0.944 62.221 63.200 -0.059 0.000 0.861 168 S HN 0.638 nan 8.310 nan 0.000 0.456 169 G N 1.209 109.913 108.800 -0.160 0.000 4.178 169 G HA2 0.547 4.508 3.960 0.002 0.000 0.287 169 G HA3 0.547 4.508 3.960 0.002 0.000 0.287 169 G C -0.795 173.919 174.900 -0.310 0.000 1.293 169 G CA -0.325 44.645 45.100 -0.216 0.000 1.393 169 G HN 0.360 nan 8.290 nan 0.000 0.623 170 V N 0.182 119.877 119.914 -0.365 0.000 2.680 170 V HA 0.492 4.613 4.120 0.002 0.000 0.309 170 V C -0.972 174.832 176.094 -0.484 0.000 1.052 170 V CA -0.924 61.179 62.300 -0.328 0.000 0.908 170 V CB 1.976 33.731 31.823 -0.113 0.000 1.001 170 V HN 0.560 nan 8.190 nan 0.000 0.431 171 H N 1.105 120.124 119.070 -0.086 0.000 2.906 171 H HA 0.526 5.083 4.556 0.002 0.000 0.324 171 H C -0.572 174.599 175.328 -0.262 0.000 0.973 171 H CA -0.346 55.550 56.048 -0.253 0.000 1.321 171 H CB 1.608 31.171 29.762 -0.332 0.000 1.535 171 H HN 0.621 nan 8.280 nan 0.000 0.518 172 T N 4.277 118.737 114.554 -0.157 0.000 2.771 172 T HA 0.327 4.679 4.350 0.002 0.000 0.281 172 T C -0.404 174.192 174.700 -0.174 0.000 0.982 172 T CA -0.594 61.494 62.100 -0.019 0.000 0.978 172 T CB 0.398 69.309 68.868 0.071 0.000 0.930 172 T HN 0.228 nan 8.240 nan 0.000 0.447 173 F N 3.087 123.106 119.950 0.116 0.000 2.422 173 F HA 0.431 4.959 4.527 0.002 0.000 0.333 173 F C -1.793 174.061 175.800 0.090 0.000 1.095 173 F CA -2.671 55.384 58.000 0.092 0.000 1.038 173 F CB 0.391 39.439 39.000 0.080 0.000 1.156 173 F HN 0.320 nan 8.300 nan 0.000 0.483 174 P HA -0.034 nan 4.420 nan 0.000 0.264 174 P C -0.593 176.830 177.300 0.205 0.000 1.173 174 P CA 0.026 63.230 63.100 0.174 0.000 0.761 174 P CB 0.298 32.084 31.700 0.144 0.000 0.794 175 A N 2.918 125.859 122.820 0.201 0.000 2.366 175 A HA 0.425 4.747 4.320 0.002 0.000 0.249 175 A C -0.205 177.531 177.584 0.254 0.000 1.084 175 A CA -0.070 52.121 52.037 0.257 0.000 0.794 175 A CB 0.311 19.481 19.000 0.283 0.000 1.034 175 A HN 0.376 nan 8.150 nan 0.000 0.491 176 V N 1.950 121.988 119.914 0.207 0.000 2.789 176 V HA 0.273 4.394 4.120 0.002 0.000 0.311 176 V C -0.155 175.906 176.094 -0.055 0.000 1.073 176 V CA -0.524 61.831 62.300 0.091 0.000 0.921 176 V CB 1.828 33.678 31.823 0.045 0.000 1.009 176 V HN 0.776 nan 8.190 nan 0.000 0.426 177 L N 4.381 125.488 121.223 -0.192 0.000 2.433 177 L HA 0.165 4.507 4.340 0.002 0.000 0.275 177 L C 1.308 178.061 176.870 -0.194 0.000 1.128 177 L CA 0.360 54.983 54.840 -0.362 0.000 0.875 177 L CB 0.624 42.479 42.059 -0.340 0.000 1.171 177 L HN 0.810 nan 8.230 nan 0.000 0.463 178 Q N 1.676 121.366 119.800 -0.184 0.000 1.615 178 Q HA -0.086 4.255 4.340 0.002 0.000 0.457 178 Q C 1.389 177.327 176.000 -0.103 0.000 0.949 178 Q CA 1.398 57.137 55.803 -0.105 0.000 0.901 178 Q CB 0.014 28.703 28.738 -0.081 0.000 0.929 178 Q HN 0.729 nan 8.270 nan 0.000 0.395 179 S N 0.059 115.698 115.700 -0.101 0.000 2.460 179 S HA 0.007 4.478 4.470 0.002 0.000 0.185 179 S C 0.843 175.369 174.600 -0.124 0.000 0.908 179 S CA 0.464 58.609 58.200 -0.092 0.000 0.894 179 S CB 0.075 63.233 63.200 -0.070 0.000 0.855 179 S HN 0.310 nan 8.310 nan 0.000 0.574 180 D N 0.571 120.889 120.400 -0.137 0.000 2.513 180 D HA 0.319 4.960 4.640 0.002 0.000 0.222 180 D C -0.648 175.547 176.300 -0.176 0.000 1.210 180 D CA 0.127 54.022 54.000 -0.174 0.000 0.825 180 D CB 0.563 41.250 40.800 -0.188 0.000 1.037 180 D HN 0.218 nan 8.370 nan 0.000 0.506 181 L N 0.285 121.410 121.223 -0.163 0.000 2.334 181 L HA 0.407 4.748 4.340 0.002 0.000 0.270 181 L C -0.390 176.294 176.870 -0.311 0.000 1.018 181 L CA -1.005 53.767 54.840 -0.114 0.000 0.811 181 L CB 0.973 43.005 42.059 -0.045 0.000 1.271 181 L HN -0.166 nan 8.230 nan 0.000 0.443 182 Y N -0.442 119.629 120.300 -0.381 0.000 2.403 182 Y HA 0.511 5.062 4.550 0.002 0.000 0.323 182 Y C 0.253 175.852 175.900 -0.502 0.000 1.226 182 Y CA -0.297 57.465 58.100 -0.563 0.000 1.235 182 Y CB 1.970 39.842 38.460 -0.980 0.000 1.248 182 Y HN 0.411 nan 8.280 nan 0.000 0.489 183 T N 4.053 118.602 114.554 -0.009 0.000 2.971 183 T HA 0.595 4.946 4.350 0.002 0.000 0.304 183 T C -1.425 173.411 174.700 0.227 0.000 1.038 183 T CA -0.713 61.476 62.100 0.148 0.000 1.007 183 T CB 0.987 69.909 68.868 0.090 0.000 1.055 183 T HN 0.478 nan 8.240 nan 0.000 0.451 184 L N 0.385 121.785 121.223 0.296 0.000 2.322 184 L HA 1.066 5.408 4.340 0.002 0.000 0.252 184 L C -0.423 176.569 176.870 0.203 0.000 1.055 184 L CA -0.963 54.025 54.840 0.248 0.000 0.849 184 L CB 1.623 43.847 42.059 0.274 0.000 1.446 184 L HN 0.658 nan 8.230 nan 0.000 0.416 185 S N -0.861 114.979 115.700 0.233 0.000 2.588 185 S HA 0.879 5.350 4.470 0.002 0.000 0.275 185 S C -0.818 174.025 174.600 0.405 0.000 1.130 185 S CA -0.370 57.973 58.200 0.238 0.000 0.855 185 S CB 1.399 64.673 63.200 0.125 0.000 1.116 185 S HN 1.140 nan 8.310 nan 0.000 0.472 186 S N 0.836 116.779 115.700 0.405 0.000 2.547 186 S HA 0.766 5.237 4.470 0.002 0.000 0.281 186 S C -0.662 174.269 174.600 0.551 0.000 1.118 186 S CA -0.336 58.173 58.200 0.516 0.000 0.947 186 S CB 1.292 64.784 63.200 0.487 0.000 1.053 186 S HN 1.439 nan 8.310 nan 0.000 0.482 187 S N 2.994 118.952 115.700 0.431 0.000 2.578 187 S HA 0.865 5.336 4.470 0.002 0.000 0.301 187 S C -0.873 173.591 174.600 -0.226 0.000 1.091 187 S CA -0.660 57.632 58.200 0.153 0.000 1.032 187 S CB 1.607 64.947 63.200 0.234 0.000 1.064 187 S HN 0.991 nan 8.310 nan 0.000 0.508 188 V N 1.703 121.271 119.914 -0.576 0.000 2.760 188 V HA 0.692 4.814 4.120 0.002 0.000 0.309 188 V C -1.025 174.783 176.094 -0.475 0.000 1.077 188 V CA -0.225 61.604 62.300 -0.785 0.000 0.910 188 V CB 2.387 33.228 31.823 -1.637 0.000 1.008 188 V HN 1.139 nan 8.190 nan 0.000 0.424 189 T N 6.005 120.360 114.554 -0.331 0.000 2.770 189 T HA 0.649 5.000 4.350 0.002 0.000 0.283 189 T C -0.493 174.094 174.700 -0.189 0.000 0.988 189 T CA -0.311 61.657 62.100 -0.220 0.000 0.957 189 T CB 1.191 69.983 68.868 -0.126 0.000 0.930 189 T HN 0.999 nan 8.240 nan 0.000 0.443 190 V N 1.615 121.429 119.914 -0.167 0.000 2.960 190 V HA 0.811 4.932 4.120 0.002 0.000 0.315 190 V C -3.035 173.035 176.094 -0.039 0.000 1.087 190 V CA -3.491 58.752 62.300 -0.095 0.000 0.982 190 V CB 1.647 33.422 31.823 -0.080 0.000 1.039 190 V HN 0.442 nan 8.190 nan 0.000 0.437 191 P HA 0.185 nan 4.420 nan 0.000 0.268 191 P C 0.966 178.301 177.300 0.057 0.000 1.204 191 P CA 0.354 63.465 63.100 0.019 0.000 0.768 191 P CB 1.011 32.724 31.700 0.022 0.000 0.842 192 S N 1.298 117.034 115.700 0.061 0.000 2.419 192 S HA -0.154 4.317 4.470 0.002 0.000 0.233 192 S C 1.600 176.270 174.600 0.117 0.000 1.016 192 S CA 1.453 59.718 58.200 0.109 0.000 0.974 192 S CB -1.360 61.891 63.200 0.085 0.000 0.786 192 S HN 0.479 nan 8.310 nan 0.000 0.492 193 S N 1.803 117.548 115.700 0.075 0.000 2.469 193 S HA -0.078 4.394 4.470 0.002 0.000 0.238 193 S C 1.791 176.430 174.600 0.065 0.000 0.998 193 S CA 1.157 59.391 58.200 0.057 0.000 0.957 193 S CB -1.113 62.109 63.200 0.037 0.000 0.764 193 S HN 0.867 nan 8.310 nan 0.000 0.514 194 T N -4.151 110.461 114.554 0.098 0.000 3.069 194 T HA 0.249 4.600 4.350 0.002 0.000 0.252 194 T C -0.359 174.452 174.700 0.186 0.000 1.053 194 T CA -0.636 61.528 62.100 0.107 0.000 0.964 194 T CB -0.309 68.611 68.868 0.087 0.000 1.005 194 T HN 0.531 nan 8.240 nan 0.000 0.532 195 W N 3.028 124.329 121.300 0.002 0.000 2.683 195 W HA 0.559 5.220 4.660 0.002 0.000 0.329 195 W C -2.380 174.145 176.519 0.010 0.000 1.037 195 W CA -2.301 55.049 57.345 0.008 0.000 1.232 195 W CB 2.255 31.717 29.460 0.004 0.000 1.390 195 W HN -0.178 nan 8.180 nan 0.000 0.465 196 P HA -0.016 nan 4.420 nan 0.000 0.255 196 P C 1.472 178.591 177.300 -0.302 0.000 1.248 196 P CA 0.651 63.194 63.100 -0.928 0.000 0.807 196 P CB 0.712 31.853 31.700 -0.932 0.000 1.150 197 S N 0.612 116.216 115.700 -0.159 0.000 2.393 197 S HA -0.195 4.277 4.470 0.002 0.000 0.235 197 S C 0.737 175.324 174.600 -0.022 0.000 1.061 197 S CA 1.411 59.570 58.200 -0.068 0.000 1.129 197 S CB -0.456 62.730 63.200 -0.024 0.000 1.011 197 S HN 0.338 nan 8.310 nan 0.000 0.436 198 E N 0.869 121.089 120.200 0.032 0.000 2.231 198 E HA 0.337 4.689 4.350 0.002 0.000 0.277 198 E C -0.430 176.245 176.600 0.124 0.000 0.999 198 E CA -0.318 56.123 56.400 0.068 0.000 0.827 198 E CB 1.400 31.148 29.700 0.081 0.000 1.101 198 E HN 0.097 nan 8.360 nan 0.000 0.393 199 T N 1.707 116.329 114.554 0.113 0.000 2.928 199 T HA 0.108 4.459 4.350 0.002 0.000 0.305 199 T C -0.387 174.452 174.700 0.232 0.000 1.035 199 T CA -0.010 62.185 62.100 0.159 0.000 1.145 199 T CB 0.226 69.159 68.868 0.108 0.000 0.963 199 T HN 0.097 nan 8.240 nan 0.000 0.545 200 V N 5.188 125.300 119.914 0.331 0.000 2.349 200 V HA 0.350 4.471 4.120 0.002 0.000 0.284 200 V C 0.295 176.581 176.094 0.321 0.000 1.014 200 V CA -0.742 61.746 62.300 0.313 0.000 0.826 200 V CB 1.559 33.532 31.823 0.249 0.000 1.009 200 V HN 0.957 nan 8.190 nan 0.000 0.431 201 T N 3.261 117.973 114.554 0.263 0.000 2.918 201 T HA 0.476 4.827 4.350 0.002 0.000 0.286 201 T C -0.464 174.281 174.700 0.075 0.000 1.026 201 T CA -0.399 61.800 62.100 0.165 0.000 1.031 201 T CB 1.791 70.709 68.868 0.083 0.000 1.046 201 T HN 0.784 nan 8.240 nan 0.000 0.479 202 c N 4.013 122.503 118.600 -0.183 0.000 2.369 202 c HA 0.647 5.218 4.570 0.002 0.000 0.322 202 c C -0.990 172.840 174.090 -0.434 0.000 1.258 202 c CA -0.888 55.028 56.329 -0.687 0.000 1.487 202 c CB -0.348 41.575 42.510 -0.978 0.000 2.165 202 c HN 0.832 nan 8.230 nan 0.000 0.483 203 N N 5.089 123.524 118.700 -0.443 0.000 2.476 203 N HA 0.442 5.183 4.740 0.002 0.000 0.257 203 N C -1.086 174.268 175.510 -0.260 0.000 0.970 203 N CA -0.256 52.635 53.050 -0.265 0.000 0.938 203 N CB 1.999 40.378 38.487 -0.180 0.000 1.144 203 N HN 0.556 nan 8.380 nan 0.000 0.500 204 V N 0.999 120.784 119.914 -0.214 0.000 2.459 204 V HA 0.774 4.895 4.120 0.002 0.000 0.295 204 V C 0.035 176.043 176.094 -0.144 0.000 1.029 204 V CA -0.759 61.423 62.300 -0.197 0.000 0.874 204 V CB 1.357 33.051 31.823 -0.214 0.000 0.985 204 V HN 0.778 nan 8.190 nan 0.000 0.438 205 A N 2.890 125.632 122.820 -0.129 0.000 2.401 205 A HA 0.802 5.123 4.320 0.002 0.000 0.310 205 A C -1.028 176.525 177.584 -0.053 0.000 1.075 205 A CA -0.508 51.478 52.037 -0.084 0.000 0.746 205 A CB 1.281 20.235 19.000 -0.077 0.000 1.277 205 A HN 1.016 nan 8.150 nan 0.000 0.425 206 H N 2.990 121.970 119.070 -0.150 0.000 2.488 206 H HA 0.383 4.941 4.556 0.002 0.000 0.237 206 H C -2.282 172.993 175.328 -0.089 0.000 1.395 206 H CA -1.880 54.078 56.048 -0.151 0.000 1.491 206 H CB 0.971 30.631 29.762 -0.170 0.000 1.567 206 H HN 0.320 nan 8.280 nan 0.000 0.508 207 P HA -0.344 nan 4.420 nan 0.000 0.221 207 P C 1.510 178.634 177.300 -0.294 0.000 1.160 207 P CA 2.722 65.698 63.100 -0.208 0.000 0.933 207 P CB -0.007 31.597 31.700 -0.160 0.000 0.793 208 A N -0.096 122.443 122.820 -0.470 0.000 1.927 208 A HA -0.240 4.081 4.320 0.002 0.000 0.220 208 A C 2.224 179.641 177.584 -0.279 0.000 1.185 208 A CA 2.891 54.700 52.037 -0.381 0.000 0.639 208 A CB -1.532 17.221 19.000 -0.411 0.000 0.820 208 A HN 0.430 nan 8.150 nan 0.000 0.451 209 S N -1.552 113.926 115.700 -0.370 0.000 2.597 209 S HA 0.279 4.750 4.470 0.002 0.000 0.224 209 S C 0.522 175.105 174.600 -0.029 0.000 0.955 209 S CA 0.792 58.964 58.200 -0.048 0.000 0.933 209 S CB -0.575 62.758 63.200 0.222 0.000 0.788 209 S HN 0.992 nan 8.310 nan 0.000 0.488 210 S N 1.006 116.656 115.700 -0.083 0.000 3.581 210 S HA -0.147 4.324 4.470 0.002 0.000 0.354 210 S C 0.338 174.924 174.600 -0.024 0.000 1.059 210 S CA 1.053 59.223 58.200 -0.050 0.000 1.060 210 S CB -2.855 60.327 63.200 -0.030 0.000 0.908 210 S HN 1.163 nan 8.310 nan 0.000 0.475 211 T N -1.740 112.807 114.554 -0.012 0.000 2.829 211 T HA 0.730 5.081 4.350 0.002 0.000 0.280 211 T C -0.894 173.796 174.700 -0.017 0.000 0.999 211 T CA -0.955 61.145 62.100 0.001 0.000 0.983 211 T CB 2.336 71.222 68.868 0.031 0.000 0.968 211 T HN 0.303 nan 8.240 nan 0.000 0.446 212 K N 2.111 122.493 120.400 -0.031 0.000 2.426 212 K HA 0.675 4.996 4.320 0.002 0.000 0.254 212 K C -1.830 174.738 176.600 -0.053 0.000 0.936 212 K CA -0.711 55.548 56.287 -0.048 0.000 0.801 212 K CB 1.794 34.268 32.500 -0.044 0.000 1.139 212 K HN 0.576 nan 8.250 nan 0.000 0.424 213 V N 3.835 123.703 119.914 -0.075 0.000 2.588 213 V HA 0.381 4.502 4.120 0.002 0.000 0.304 213 V C -1.164 174.873 176.094 -0.095 0.000 1.042 213 V CA -0.887 61.365 62.300 -0.079 0.000 0.877 213 V CB 1.996 33.764 31.823 -0.091 0.000 0.996 213 V HN 0.836 nan 8.190 nan 0.000 0.425 214 D N 3.569 123.926 120.400 -0.071 0.000 2.217 214 D HA 0.523 5.164 4.640 0.002 0.000 0.243 214 D C -0.427 175.842 176.300 -0.051 0.000 1.054 214 D CA -0.509 53.449 54.000 -0.071 0.000 0.838 214 D CB 2.260 43.034 40.800 -0.042 0.000 1.162 214 D HN 0.313 nan 8.370 nan 0.000 0.472 215 K N 1.616 121.980 120.400 -0.061 0.000 2.535 215 K HA 0.170 4.491 4.320 0.002 0.000 0.253 215 K C -0.598 176.028 176.600 0.042 0.000 0.953 215 K CA -0.686 55.596 56.287 -0.009 0.000 0.863 215 K CB 1.100 33.588 32.500 -0.019 0.000 1.111 215 K HN 0.106 nan 8.250 nan 0.000 0.431 216 K N 5.229 125.678 120.400 0.081 0.000 2.368 216 K HA 0.153 4.475 4.320 0.002 0.000 0.282 216 K C -0.355 176.364 176.600 0.199 0.000 1.035 216 K CA -0.369 56.002 56.287 0.141 0.000 0.973 216 K CB 0.470 33.041 32.500 0.118 0.000 0.957 216 K HN 0.529 nan 8.250 nan 0.000 0.474 217 I N 6.696 127.443 120.570 0.295 0.000 2.291 217 I HA 0.067 4.239 4.170 0.002 0.000 0.292 217 I C 0.321 176.775 176.117 0.562 0.000 1.064 217 I CA -0.522 60.994 61.300 0.361 0.000 1.269 217 I CB 0.311 38.480 38.000 0.281 0.000 1.418 217 I HN 0.327 nan 8.210 nan 0.000 0.485 218 V N 6.253 126.409 119.914 0.404 0.000 2.630 218 V HA 0.716 4.837 4.120 0.002 0.000 0.305 218 V C -2.311 173.996 176.094 0.356 0.000 1.046 218 V CA -1.741 60.736 62.300 0.295 0.000 0.934 218 V CB 1.182 33.079 31.823 0.123 0.000 1.003 218 V HN 0.465 nan 8.190 nan 0.000 0.451 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.194 63.100 0.156 0.000 0.800 219 P CB 0.000 31.586 31.700 -0.190 0.000 0.726