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 2wcv_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSLXAPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 2.317 123.547 121.223 0.011 0.000 2.424 2 L HA 0.598 4.938 4.340 0.000 0.000 0.258 2 L C -0.822 176.054 176.870 0.009 0.000 0.995 2 L CA -1.130 53.716 54.840 0.010 0.000 0.821 2 L CB 2.630 44.697 42.059 0.012 0.000 1.383 2 L HN 0.669 nan 8.230 nan 0.000 0.410 3 K N 0.045 120.449 120.400 0.007 0.000 2.202 3 K HA 0.283 4.603 4.320 0.000 0.000 0.264 3 K C 0.752 177.356 176.600 0.006 0.000 1.010 3 K CA 0.710 57.001 56.287 0.006 0.000 0.940 3 K CB 0.749 33.252 32.500 0.005 0.000 0.983 3 K HN 0.892 nan 8.250 nan 0.000 0.475 4 T N -1.784 112.774 114.554 0.005 0.000 7.578 4 T HA -0.229 4.121 4.350 0.000 0.000 0.299 4 T C 0.104 174.807 174.700 0.006 0.000 2.097 4 T CA 1.103 63.206 62.100 0.005 0.000 3.248 4 T CB -1.920 66.951 68.868 0.005 0.000 2.014 4 T HN 0.519 nan 8.240 nan 0.000 1.198 5 I N 1.570 122.145 120.570 0.008 0.000 2.433 5 I HA 0.518 4.688 4.170 0.000 0.000 0.292 5 I C 0.765 176.887 176.117 0.007 0.000 1.001 5 I CA -0.948 60.358 61.300 0.010 0.000 1.119 5 I CB 1.914 39.923 38.000 0.014 0.000 1.289 5 I HN 0.291 nan 8.210 nan 0.000 0.438 6 S N 7.611 123.314 115.700 0.005 0.000 2.575 6 S HA 0.076 4.546 4.470 0.000 0.000 0.295 6 S C -1.112 173.492 174.600 0.006 0.000 1.267 6 S CA -0.800 57.400 58.200 0.001 0.000 1.074 6 S CB 0.456 63.652 63.200 -0.007 0.000 0.829 6 S HN 0.500 nan 8.310 nan 0.000 0.497 7 P HA 0.002 nan 4.420 nan 0.000 0.242 7 P C 1.013 178.319 177.300 0.011 0.000 1.197 7 P CA 0.527 63.632 63.100 0.009 0.000 0.765 7 P CB 0.039 31.743 31.700 0.007 0.000 0.936 8 L N -0.851 120.377 121.223 0.008 0.000 2.478 8 L HA 0.107 4.447 4.340 0.000 0.000 0.223 8 L C 1.320 178.202 176.870 0.021 0.000 1.140 8 L CA 0.297 55.143 54.840 0.010 0.000 0.842 8 L CB -0.350 41.709 42.059 -0.001 0.000 0.953 8 L HN -0.107 nan 8.230 nan 0.000 0.452 9 I N 0.615 121.199 120.570 0.024 0.000 2.301 9 I HA 0.067 4.237 4.170 0.000 0.000 0.292 9 I C 0.839 176.979 176.117 0.037 0.000 1.046 9 I CA -0.336 60.988 61.300 0.040 0.000 1.282 9 I CB 1.098 39.124 38.000 0.042 0.000 1.409 9 I HN 0.083 nan 8.210 nan 0.000 0.484 10 S N 6.233 121.957 115.700 0.040 0.000 2.579 10 S HA 0.201 4.671 4.470 0.000 0.000 0.275 10 S C -1.781 172.841 174.600 0.035 0.000 1.345 10 S CA -0.944 57.277 58.200 0.034 0.000 1.031 10 S CB 0.812 64.032 63.200 0.033 0.000 0.892 10 S HN 0.382 nan 8.310 nan 0.000 0.529 11 P HA -0.142 nan 4.420 nan 0.000 0.216 11 P C 1.491 178.813 177.300 0.037 0.000 1.153 11 P CA 1.415 64.534 63.100 0.031 0.000 0.858 11 P CB 0.050 31.766 31.700 0.026 0.000 0.789 12 E N -0.594 119.628 120.200 0.036 0.000 2.110 12 E HA -0.171 4.180 4.350 0.000 0.000 0.193 12 E C 1.759 178.390 176.600 0.052 0.000 0.988 12 E CA 0.854 57.279 56.400 0.042 0.000 0.804 12 E CB -1.166 28.555 29.700 0.035 0.000 0.745 12 E HN 0.009 nan 8.360 nan 0.000 0.458 13 L N -0.173 121.079 121.223 0.048 0.000 2.093 13 L HA -0.058 4.282 4.340 0.000 0.000 0.208 13 L C 1.951 178.862 176.870 0.068 0.000 1.085 13 L CA 1.271 56.144 54.840 0.054 0.000 0.755 13 L CB -0.701 41.391 42.059 0.056 0.000 0.904 13 L HN 0.231 nan 8.230 nan 0.000 0.435 14 L N 0.130 121.389 121.223 0.060 0.000 2.012 14 L HA -0.261 4.079 4.340 0.000 0.000 0.210 14 L C 2.635 179.540 176.870 0.060 0.000 1.073 14 L CA 2.040 56.915 54.840 0.059 0.000 0.748 14 L CB -1.135 40.952 42.059 0.046 0.000 0.891 14 L HN 0.432 nan 8.230 nan 0.000 0.431 15 K N -1.021 119.416 120.400 0.060 0.000 2.002 15 K HA -0.151 4.169 4.320 0.000 0.000 0.209 15 K C 2.022 178.677 176.600 0.091 0.000 1.048 15 K CA 1.725 58.052 56.287 0.067 0.000 0.930 15 K CB -0.134 32.406 32.500 0.067 0.000 0.714 15 K HN 0.148 nan 8.250 nan 0.000 0.438 16 V N 2.048 122.033 119.914 0.118 0.000 2.255 16 V HA -0.294 3.827 4.120 0.000 0.000 0.247 16 V C 2.428 178.550 176.094 0.047 0.000 1.051 16 V CA 1.874 64.286 62.300 0.186 0.000 1.018 16 V CB -0.411 31.537 31.823 0.209 0.000 0.641 16 V HN 0.351 nan 8.190 nan 0.000 0.445 17 L N -0.058 121.202 121.223 0.061 0.000 2.013 17 L HA -0.251 4.089 4.340 0.000 0.000 0.212 17 L C 2.677 179.559 176.870 0.020 0.000 1.073 17 L CA 1.882 56.773 54.840 0.085 0.000 0.753 17 L CB -0.804 41.346 42.059 0.152 0.000 0.890 17 L HN 0.400 nan 8.230 nan 0.000 0.432 18 A N -0.455 122.375 122.820 0.017 0.000 1.930 18 A HA -0.184 4.136 4.320 0.000 0.000 0.217 18 A C 2.128 179.686 177.584 -0.044 0.000 1.175 18 A CA 1.403 53.436 52.037 -0.008 0.000 0.627 18 A CB -0.378 18.631 19.000 0.015 0.000 0.815 18 A HN 0.469 nan 8.150 nan 0.000 0.443 19 E N -0.533 119.645 120.200 -0.038 0.000 2.268 19 E HA -0.042 4.308 4.350 0.000 0.000 0.195 19 E C 0.273 176.742 176.600 -0.218 0.000 0.995 19 E CA 0.091 56.476 56.400 -0.024 0.000 0.836 19 E CB -0.200 29.606 29.700 0.177 0.000 0.763 19 E HN 0.622 nan 8.360 nan 0.000 0.491 20 M N 0.891 120.214 119.600 -0.461 0.000 2.249 20 M HA 0.089 4.569 4.480 0.000 0.000 0.340 20 M C 0.641 176.774 176.300 -0.279 0.000 1.166 20 M CA 0.145 55.083 55.300 -0.604 0.000 1.115 20 M CB 0.794 33.086 32.600 -0.513 0.000 1.606 20 M HN -0.023 nan 8.290 nan 0.000 0.448 21 G N 0.136 108.813 108.800 -0.205 0.000 2.932 21 G HA2 0.270 4.231 3.960 0.000 0.000 0.283 21 G HA3 0.270 4.231 3.960 0.000 0.000 0.283 21 G C -1.218 173.641 174.900 -0.068 0.000 1.336 21 G CA -0.639 44.399 45.100 -0.104 0.000 1.056 21 G HN 0.834 nan 8.290 nan 0.000 0.522 22 H N -0.538 118.438 119.070 -0.158 0.000 3.125 22 H HA 0.246 4.802 4.556 0.000 0.000 0.310 22 H C 1.545 176.795 175.328 -0.130 0.000 0.980 22 H CA 1.167 57.112 56.048 -0.173 0.000 1.422 22 H CB 0.139 29.775 29.762 -0.210 0.000 1.432 22 H HN 1.019 nan 8.280 nan 0.000 0.577 23 G N 4.285 112.976 108.800 -0.181 0.000 2.241 23 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 23 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 23 G C 0.077 174.937 174.900 -0.066 0.000 0.998 23 G CA 0.187 45.154 45.100 -0.222 0.000 0.621 23 G HN 0.677 nan 8.290 nan 0.000 0.519 24 D N 1.701 122.079 120.400 -0.037 0.000 2.399 24 D HA 0.427 5.067 4.640 0.000 0.000 0.241 24 D C 0.621 176.972 176.300 0.085 0.000 1.133 24 D CA 0.568 54.583 54.000 0.025 0.000 0.890 24 D CB 0.654 41.413 40.800 -0.069 0.000 1.201 24 D HN 0.590 nan 8.370 nan 0.000 0.432 25 E N 0.790 121.062 120.200 0.120 0.000 2.212 25 E HA 0.604 4.954 4.350 0.000 0.000 0.268 25 E C -0.435 176.237 176.600 0.120 0.000 0.902 25 E CA -0.728 55.743 56.400 0.119 0.000 0.779 25 E CB 2.708 32.442 29.700 0.056 0.000 1.172 25 E HN 0.325 nan 8.360 nan 0.000 0.409 26 I N 2.988 123.605 120.570 0.077 0.000 2.647 26 I HA 0.439 4.609 4.170 0.000 0.000 0.295 26 I C -1.512 174.546 176.117 -0.099 0.000 1.078 26 I CA -0.853 60.428 61.300 -0.031 0.000 1.048 26 I CB 1.260 39.200 38.000 -0.100 0.000 1.239 26 I HN 0.528 nan 8.210 nan 0.000 0.421 27 I N 6.815 127.269 120.570 -0.193 0.000 2.404 27 I HA 0.332 4.502 4.170 0.000 0.000 0.293 27 I C -1.257 174.640 176.117 -0.366 0.000 0.992 27 I CA -0.485 60.727 61.300 -0.147 0.000 1.149 27 I CB 1.610 39.563 38.000 -0.079 0.000 1.315 27 I HN 0.390 nan 8.210 nan 0.000 0.446 28 F N 4.531 124.413 119.950 -0.113 0.000 2.325 28 F HA 0.307 4.834 4.527 0.000 0.000 0.369 28 F C 0.739 176.443 175.800 -0.160 0.000 1.095 28 F CA -0.523 57.393 58.000 -0.140 0.000 1.082 28 F CB 1.380 40.270 39.000 -0.183 0.000 1.289 28 F HN 0.400 nan 8.300 nan 0.000 0.462 29 S N 0.845 116.489 115.700 -0.094 0.000 2.687 29 S HA 0.567 5.037 4.470 0.000 0.000 0.283 29 S C -0.443 174.146 174.600 -0.019 0.000 1.170 29 S CA -1.028 57.064 58.200 -0.180 0.000 1.008 29 S CB 1.385 64.361 63.200 -0.374 0.000 1.026 29 S HN 0.511 nan 8.310 nan 0.000 0.541 30 D N 0.466 120.877 120.400 0.019 0.000 2.414 30 D HA 0.483 5.123 4.640 0.000 0.000 0.251 30 D C 1.129 177.451 176.300 0.037 0.000 1.252 30 D CA -0.345 53.691 54.000 0.061 0.000 0.999 30 D CB 0.157 41.028 40.800 0.118 0.000 1.093 30 D HN 0.587 nan 8.370 nan 0.000 0.515 31 A N -0.755 122.007 122.820 -0.095 0.000 2.172 31 A HA -0.118 4.202 4.320 0.000 0.000 0.216 31 A C 1.251 178.696 177.584 -0.232 0.000 1.154 31 A CA 1.026 52.950 52.037 -0.188 0.000 0.701 31 A CB -1.008 17.823 19.000 -0.282 0.000 0.789 31 A HN 0.680 nan 8.150 nan 0.000 0.465 32 H N -3.144 115.980 119.070 0.090 0.000 2.575 32 H HA 0.275 4.831 4.556 0.000 0.000 0.267 32 H C 0.117 175.517 175.328 0.120 0.000 0.966 32 H CA -0.272 55.819 56.048 0.072 0.000 1.165 32 H CB 0.098 29.870 29.762 0.017 0.000 1.433 32 H HN 0.472 nan 8.280 nan 0.000 0.544 33 F N 4.438 124.446 119.950 0.097 0.000 2.529 33 F HA 0.146 4.673 4.527 0.000 0.000 0.365 33 F C -1.674 174.168 175.800 0.070 0.000 1.102 33 F CA -3.001 55.063 58.000 0.106 0.000 1.271 33 F CB 0.937 39.998 39.000 0.102 0.000 1.120 33 F HN -0.030 nan 8.300 nan 0.000 0.579 34 P HA 0.128 nan 4.420 nan 0.000 0.218 34 P C 0.075 177.143 177.300 -0.387 0.000 1.793 34 P CA 0.305 63.152 63.100 -0.422 0.000 0.941 34 P CB 0.096 31.474 31.700 -0.535 0.000 1.919 35 A N 1.234 124.016 122.820 -0.062 0.000 1.908 35 A HA -0.222 4.098 4.320 0.000 0.000 0.218 35 A C 1.949 179.481 177.584 -0.087 0.000 1.181 35 A CA 1.329 53.419 52.037 0.089 0.000 0.627 35 A CB -1.413 17.628 19.000 0.069 0.000 0.818 35 A HN 0.403 nan 8.150 nan 0.000 0.445 36 H N 0.090 119.168 119.070 0.013 0.000 2.521 36 H HA -0.027 4.529 4.556 0.000 0.000 0.286 36 H C 2.103 177.411 175.328 -0.033 0.000 1.034 36 H CA 1.436 57.480 56.048 -0.007 0.000 1.278 36 H CB -0.028 29.726 29.762 -0.012 0.000 1.386 36 H HN 0.689 nan 8.280 nan 0.000 0.567 37 S N -0.639 115.073 115.700 0.020 0.000 2.540 37 S HA 0.060 4.530 4.470 0.000 0.000 0.218 37 S C 1.862 176.434 174.600 -0.047 0.000 0.977 37 S CA -0.239 57.945 58.200 -0.028 0.000 0.918 37 S CB 0.148 63.302 63.200 -0.078 0.000 0.806 37 S HN 0.049 nan 8.310 nan 0.000 0.496 38 M N 1.367 120.947 119.600 -0.034 0.000 2.156 38 M HA 0.190 4.670 4.480 0.000 0.000 0.264 38 M C 2.082 178.390 176.300 0.013 0.000 1.067 38 M CA 1.805 57.106 55.300 0.002 0.000 1.131 38 M CB -1.495 31.155 32.600 0.084 0.000 1.368 38 M HN 0.668 nan 8.290 nan 0.000 0.416 39 G N -0.577 108.228 108.800 0.009 0.000 3.330 39 G HA2 -0.100 3.860 3.960 0.000 0.000 0.197 39 G HA3 -0.100 3.860 3.960 0.000 0.000 0.197 39 G C -1.958 172.933 174.900 -0.015 0.000 1.284 39 G CA -0.338 44.761 45.100 -0.002 0.000 0.921 39 G HN 0.399 nan 8.290 nan 0.000 0.466 40 P HA 0.321 nan 4.420 nan 0.000 0.272 40 P C 0.014 177.284 177.300 -0.050 0.000 1.240 40 P CA -0.123 62.945 63.100 -0.052 0.000 0.791 40 P CB 0.179 31.854 31.700 -0.041 0.000 0.978 41 Q N -0.172 119.581 119.800 -0.080 0.000 2.361 41 Q HA 0.270 4.610 4.340 0.000 0.000 0.276 41 Q C -0.775 175.197 176.000 -0.047 0.000 1.022 41 Q CA -0.427 55.343 55.803 -0.054 0.000 0.898 41 Q CB 0.147 28.844 28.738 -0.069 0.000 1.246 41 Q HN 0.143 nan 8.270 nan 0.000 0.410 42 V N 4.282 124.174 119.914 -0.036 0.000 2.581 42 V HA 0.513 4.633 4.120 0.000 0.000 0.303 42 V C -0.072 176.001 176.094 -0.034 0.000 1.041 42 V CA -0.781 61.468 62.300 -0.085 0.000 0.907 42 V CB 1.515 33.192 31.823 -0.244 0.000 0.994 42 V HN 0.738 nan 8.190 nan 0.000 0.442 43 I N 4.631 125.167 120.570 -0.056 0.000 2.466 43 I HA 0.511 4.681 4.170 0.000 0.000 0.289 43 I C -0.222 175.886 176.117 -0.016 0.000 1.026 43 I CA -0.781 60.507 61.300 -0.019 0.000 1.078 43 I CB 1.814 39.796 38.000 -0.029 0.000 1.249 43 I HN 0.458 nan 8.210 nan 0.000 0.429 44 R N 4.711 125.226 120.500 0.025 0.000 2.410 44 R HA 0.633 4.973 4.340 0.000 0.000 0.288 44 R C -0.149 176.169 176.300 0.029 0.000 1.051 44 R CA -0.498 55.624 56.100 0.036 0.000 1.021 44 R CB 1.339 31.678 30.300 0.065 0.000 1.032 44 R HN 0.740 nan 8.270 nan 0.000 0.481 45 A N 2.419 125.257 122.820 0.030 0.000 3.045 45 A HA 0.155 4.475 4.320 0.000 0.000 0.244 45 A C 0.399 178.001 177.584 0.030 0.000 0.917 45 A CA -0.503 51.555 52.037 0.035 0.000 1.075 45 A CB 0.124 19.156 19.000 0.052 0.000 1.202 45 A HN 0.613 nan 8.150 nan 0.000 0.486 46 D N 0.896 121.312 120.400 0.026 0.000 2.203 46 D HA -0.165 4.475 4.640 0.000 0.000 0.199 46 D C 1.609 177.917 176.300 0.013 0.000 0.997 46 D CA 2.064 56.076 54.000 0.019 0.000 0.863 46 D CB 0.172 40.984 40.800 0.020 0.000 0.928 46 D HN 0.581 nan 8.370 nan 0.000 0.458 47 G N -0.358 108.451 108.800 0.015 0.000 3.284 47 G HA2 0.342 4.302 3.960 0.000 0.000 0.236 47 G HA3 0.342 4.302 3.960 0.000 0.000 0.236 47 G C 0.463 175.370 174.900 0.012 0.000 1.158 47 G CA -0.186 44.922 45.100 0.012 0.000 0.774 47 G HN 0.099 nan 8.290 nan 0.000 0.545 48 L N -0.221 121.011 121.223 0.015 0.000 2.319 48 L HA 0.602 4.942 4.340 0.000 0.000 0.267 48 L C -0.639 176.240 176.870 0.014 0.000 1.011 48 L CA -1.229 53.618 54.840 0.013 0.000 0.818 48 L CB 2.049 44.117 42.059 0.015 0.000 1.316 48 L HN -0.142 nan 8.230 nan 0.000 0.432 49 L N 0.328 121.556 121.223 0.009 0.000 2.360 49 L HA 0.342 4.682 4.340 0.000 0.000 0.271 49 L C 0.941 177.800 176.870 -0.020 0.000 1.057 49 L CA 0.167 55.019 54.840 0.019 0.000 0.803 49 L CB 1.882 43.961 42.059 0.034 0.000 1.207 49 L HN 0.328 nan 8.230 nan 0.000 0.445 50 V N 0.738 120.636 119.914 -0.027 0.000 2.332 50 V HA -0.269 3.851 4.120 0.000 0.000 0.248 50 V C 2.195 178.089 176.094 -0.332 0.000 1.055 50 V CA 2.093 64.276 62.300 -0.196 0.000 1.038 50 V CB -0.689 30.942 31.823 -0.319 0.000 0.651 50 V HN 1.052 nan 8.190 nan 0.000 0.450 51 S N -0.317 115.263 115.700 -0.200 0.000 2.420 51 S HA -0.274 4.197 4.470 0.000 0.000 0.237 51 S C 1.611 176.126 174.600 -0.141 0.000 1.023 51 S CA 1.699 59.811 58.200 -0.148 0.000 0.991 51 S CB -0.550 62.680 63.200 0.051 0.000 0.792 51 S HN 0.632 nan 8.310 nan 0.000 0.488 52 D N 1.880 122.216 120.400 -0.107 0.000 2.097 52 D HA 0.028 4.669 4.640 0.000 0.000 0.197 52 D C 2.039 178.258 176.300 -0.135 0.000 0.984 52 D CA 1.082 55.030 54.000 -0.087 0.000 0.826 52 D CB -0.359 40.414 40.800 -0.046 0.000 0.973 52 D HN 0.384 nan 8.370 nan 0.000 0.460 53 L N 0.216 121.324 121.223 -0.191 0.000 2.093 53 L HA -0.148 4.193 4.340 0.000 0.000 0.208 53 L C 2.379 178.991 176.870 -0.429 0.000 1.085 53 L CA 0.245 54.927 54.840 -0.263 0.000 0.755 53 L CB -0.223 41.683 42.059 -0.254 0.000 0.904 53 L HN 0.042 nan 8.230 nan 0.000 0.435 54 L N -0.040 120.869 121.223 -0.523 0.000 1.989 54 L HA -0.289 4.051 4.340 0.000 0.000 0.211 54 L C 2.634 179.340 176.870 -0.273 0.000 1.071 54 L CA 1.871 56.416 54.840 -0.490 0.000 0.749 54 L CB -0.962 40.823 42.059 -0.458 0.000 0.890 54 L HN 0.341 nan 8.230 nan 0.000 0.431 55 Q N -1.430 118.256 119.800 -0.190 0.000 2.224 55 Q HA -0.130 4.211 4.340 0.000 0.000 0.203 55 Q C 2.045 177.991 176.000 -0.090 0.000 0.970 55 Q CA 1.312 57.049 55.803 -0.110 0.000 0.865 55 Q CB 0.041 28.734 28.738 -0.075 0.000 0.922 55 Q HN 0.507 nan 8.270 nan 0.000 0.445 56 A N -0.024 122.732 122.820 -0.106 0.000 1.930 56 A HA -0.052 4.268 4.320 0.000 0.000 0.215 56 A C 1.734 179.284 177.584 -0.058 0.000 1.176 56 A CA 0.852 52.849 52.037 -0.068 0.000 0.632 56 A CB -0.101 18.863 19.000 -0.059 0.000 0.819 56 A HN 0.400 nan 8.150 nan 0.000 0.445 57 I N -1.078 119.429 120.570 -0.104 0.000 3.035 57 I HA 0.016 4.186 4.170 0.000 0.000 0.271 57 I C 1.938 178.047 176.117 -0.013 0.000 1.190 57 I CA 0.248 61.509 61.300 -0.065 0.000 1.472 57 I CB -0.074 37.839 38.000 -0.145 0.000 1.116 57 I HN 0.282 nan 8.210 nan 0.000 0.443 58 I N 2.465 123.005 120.570 -0.050 0.000 2.248 58 I HA -0.191 3.979 4.170 0.000 0.000 0.248 58 I C -0.526 175.619 176.117 0.047 0.000 1.107 58 I CA 1.906 63.213 61.300 0.011 0.000 1.373 58 I CB -1.069 36.917 38.000 -0.024 0.000 1.055 58 I HN 0.176 nan 8.210 nan 0.000 0.418 59 P HA -0.065 nan 4.420 nan 0.000 0.237 59 P C 1.365 178.689 177.300 0.041 0.000 1.178 59 P CA 1.014 64.130 63.100 0.026 0.000 0.766 59 P CB 0.224 31.931 31.700 0.011 0.000 0.876 60 L N -2.375 118.890 121.223 0.070 0.000 2.425 60 L HA 0.289 4.629 4.340 0.000 0.000 0.215 60 L C 0.978 177.927 176.870 0.131 0.000 1.065 60 L CA 0.391 55.282 54.840 0.085 0.000 0.842 60 L CB -0.980 41.135 42.059 0.093 0.000 1.033 60 L HN -0.132 nan 8.230 nan 0.000 0.474 61 F N 1.250 121.192 119.950 -0.013 0.000 2.334 61 F HA 0.407 4.935 4.527 0.001 0.000 0.367 61 F C 0.636 176.432 175.800 -0.006 0.000 1.115 61 F CA -1.034 56.961 58.000 -0.008 0.000 1.116 61 F CB 0.613 39.614 39.000 0.002 0.000 1.230 61 F HN -0.107 nan 8.300 nan 0.000 0.484 62 E N 5.581 125.645 120.200 -0.228 0.000 2.290 62 E HA 0.241 4.592 4.350 0.000 0.000 0.277 62 E C -0.999 175.486 176.600 -0.193 0.000 1.035 62 E CA -0.035 56.272 56.400 -0.155 0.000 0.873 62 E CB 0.557 30.153 29.700 -0.172 0.000 1.029 62 E HN 0.655 nan 8.360 nan 0.000 0.419 63 L N 3.482 124.715 121.223 0.016 0.000 2.371 63 L HA 0.223 4.564 4.340 0.000 0.000 0.272 63 L C 0.584 177.492 176.870 0.063 0.000 1.124 63 L CA -0.654 54.244 54.840 0.098 0.000 0.816 63 L CB 0.734 42.880 42.059 0.146 0.000 1.129 63 L HN 0.587 nan 8.230 nan 0.000 0.448 64 D N 0.688 121.153 120.400 0.108 0.000 2.414 64 D HA 0.001 4.641 4.640 0.000 0.000 0.242 64 D C 0.748 177.155 176.300 0.180 0.000 1.129 64 D CA 0.177 54.282 54.000 0.174 0.000 0.885 64 D CB 1.279 42.198 40.800 0.199 0.000 1.198 64 D HN 0.568 nan 8.370 nan 0.000 0.437 65 S N 2.332 118.181 115.700 0.248 0.000 2.540 65 S HA -0.004 4.467 4.470 0.000 0.000 0.222 65 S C 1.229 175.887 174.600 0.097 0.000 1.008 65 S CA -0.254 58.021 58.200 0.125 0.000 0.939 65 S CB -0.188 63.033 63.200 0.035 0.000 0.865 65 S HN 0.475 nan 8.310 nan 0.000 0.499 66 Y N 2.720 123.085 120.300 0.109 0.000 2.490 66 Y HA 0.659 5.210 4.550 0.001 0.000 0.281 66 Y C 1.087 177.022 175.900 0.059 0.000 1.174 66 Y CA -0.191 57.970 58.100 0.101 0.000 1.295 66 Y CB 0.005 38.573 38.460 0.181 0.000 1.062 66 Y HN 0.552 nan 8.280 nan 0.000 0.522 67 A N -1.239 121.694 122.820 0.188 0.000 2.586 67 A HA 0.569 4.889 4.320 0.000 0.000 0.291 67 A C -2.973 174.667 177.584 0.093 0.000 1.062 67 A CA -1.636 50.468 52.037 0.111 0.000 0.666 67 A CB 0.412 19.467 19.000 0.091 0.000 1.281 67 A HN -0.192 nan 8.150 nan 0.000 0.421 68 P HA 0.122 nan 4.420 nan 0.000 0.257 68 P C -1.766 175.584 177.300 0.084 0.000 1.189 68 P CA -0.429 62.712 63.100 0.068 0.000 0.780 68 P CB 0.404 32.138 31.700 0.056 0.000 0.772 69 P HA -0.038 nan 4.420 nan 0.000 0.222 69 P C -0.177 177.199 177.300 0.126 0.000 1.153 69 P CA 1.136 64.311 63.100 0.125 0.000 0.798 69 P CB 0.636 32.414 31.700 0.130 0.000 0.796 70 L N 0.103 121.389 121.223 0.104 0.000 2.376 70 L HA 0.490 4.831 4.340 0.000 0.000 0.275 70 L C -0.654 176.284 176.870 0.113 0.000 0.987 70 L CA -0.954 53.951 54.840 0.107 0.000 0.828 70 L CB 2.682 44.798 42.059 0.095 0.000 1.249 70 L HN -0.369 nan 8.230 nan 0.000 0.409 71 V N 3.700 123.701 119.914 0.145 0.000 2.638 71 V HA 0.562 4.682 4.120 0.000 0.000 0.306 71 V C -0.105 176.169 176.094 0.299 0.000 1.052 71 V CA -0.383 62.026 62.300 0.181 0.000 0.885 71 V CB 2.150 34.060 31.823 0.144 0.000 0.999 71 V HN 0.748 nan 8.190 nan 0.000 0.424 72 M N 3.411 123.153 119.600 0.237 0.000 2.796 72 M HA 0.625 5.106 4.480 0.000 0.000 0.303 72 M C -0.565 175.783 176.300 0.080 0.000 1.240 72 M CA -0.705 54.691 55.300 0.161 0.000 0.831 72 M CB 2.404 35.053 32.600 0.080 0.000 1.750 72 M HN 0.622 nan 8.290 nan 0.000 0.484 73 M N 1.325 120.830 119.600 -0.159 0.000 2.233 73 M HA 0.575 5.055 4.480 0.000 0.000 0.355 73 M C -0.787 175.439 176.300 -0.123 0.000 1.191 73 M CA -0.425 54.772 55.300 -0.171 0.000 1.101 73 M CB 1.185 33.571 32.600 -0.358 0.000 1.592 73 M HN 0.764 nan 8.290 nan 0.000 0.461 74 A N 3.916 126.645 122.820 -0.152 0.000 2.327 74 A HA 0.719 5.039 4.320 0.000 0.000 0.283 74 A C -0.085 177.202 177.584 -0.494 0.000 1.127 74 A CA -0.548 51.332 52.037 -0.262 0.000 0.810 74 A CB 0.373 19.272 19.000 -0.168 0.000 1.066 74 A HN 0.995 nan 8.150 nan 0.000 0.492 75 A N 1.637 123.990 122.820 -0.780 0.000 2.462 75 A HA 0.471 4.792 4.320 0.000 0.000 0.243 75 A C 0.669 177.991 177.584 -0.437 0.000 1.076 75 A CA 0.238 51.596 52.037 -1.132 0.000 0.773 75 A CB -0.399 18.065 19.000 -0.895 0.000 1.010 75 A HN 2.095 nan 8.150 nan 0.000 0.493 76 V N 1.400 121.195 119.914 -0.199 0.000 2.811 76 V HA 0.336 4.456 4.120 0.000 0.000 0.302 76 V C 0.433 176.492 176.094 -0.059 0.000 1.063 76 V CA -0.419 61.834 62.300 -0.078 0.000 1.088 76 V CB 0.472 32.306 31.823 0.019 0.000 0.982 76 V HN 0.990 nan 8.190 nan 0.000 0.485 77 E N 2.913 123.091 120.200 -0.037 0.000 2.417 77 E HA 0.422 4.772 4.350 0.000 0.000 0.261 77 E C 0.865 177.464 176.600 -0.001 0.000 1.000 77 E CA 0.097 56.482 56.400 -0.024 0.000 0.919 77 E CB 0.116 29.811 29.700 -0.008 0.000 0.955 77 E HN 1.811 nan 8.360 nan 0.000 0.455 78 G N 2.425 111.221 108.800 -0.007 0.000 2.134 78 G HA2 -0.200 3.760 3.960 0.000 0.000 0.209 78 G HA3 -0.200 3.760 3.960 0.000 0.000 0.209 78 G C -0.430 174.480 174.900 0.016 0.000 0.993 78 G CA 0.073 45.178 45.100 0.007 0.000 0.669 78 G HN 0.710 nan 8.290 nan 0.000 0.519 79 D N -0.657 119.750 120.400 0.011 0.000 2.493 79 D HA 0.747 5.387 4.640 0.000 0.000 0.239 79 D C -0.297 176.013 176.300 0.017 0.000 1.049 79 D CA -0.039 53.989 54.000 0.045 0.000 1.008 79 D CB 1.805 42.685 40.800 0.133 0.000 1.398 79 D HN -0.061 nan 8.370 nan 0.000 0.513 80 T N 1.062 115.651 114.554 0.058 0.000 2.823 80 T HA 0.552 4.902 4.350 0.000 0.000 0.279 80 T C -0.473 174.267 174.700 0.067 0.000 0.998 80 T CA -0.493 61.624 62.100 0.029 0.000 0.994 80 T CB 0.742 69.624 68.868 0.022 0.000 0.960 80 T HN 0.279 nan 8.240 nan 0.000 0.448 81 L N 2.454 123.670 121.223 -0.012 0.000 2.323 81 L HA 0.740 5.080 4.340 0.000 0.000 0.265 81 L C -1.148 175.711 176.870 -0.019 0.000 1.012 81 L CA -0.846 53.989 54.840 -0.009 0.000 0.820 81 L CB 2.214 44.176 42.059 -0.162 0.000 1.334 81 L HN 0.528 nan 8.230 nan 0.000 0.427 82 D N 2.621 123.011 120.400 -0.017 0.000 2.349 82 D HA 0.403 5.043 4.640 0.000 0.000 0.232 82 D C -1.965 174.290 176.300 -0.075 0.000 1.071 82 D CA -1.919 52.057 54.000 -0.040 0.000 0.832 82 D CB 2.054 42.836 40.800 -0.030 0.000 1.086 82 D HN 0.244 nan 8.370 nan 0.000 0.504 83 P HA -0.122 nan 4.420 nan 0.000 0.218 83 P C 0.896 178.143 177.300 -0.088 0.000 1.148 83 P CA 0.746 63.800 63.100 -0.076 0.000 0.822 83 P CB 0.321 31.988 31.700 -0.055 0.000 0.784 84 E N -0.516 119.637 120.200 -0.078 0.000 2.106 84 E HA -0.091 4.260 4.350 0.000 0.000 0.192 84 E C 2.120 178.641 176.600 -0.131 0.000 0.984 84 E CA 0.798 57.151 56.400 -0.078 0.000 0.806 84 E CB -1.043 28.627 29.700 -0.050 0.000 0.750 84 E HN 0.100 nan 8.360 nan 0.000 0.458 85 V N 1.639 121.438 119.914 -0.191 0.000 2.231 85 V HA -0.296 3.824 4.120 0.000 0.000 0.248 85 V C 2.510 178.218 176.094 -0.643 0.000 1.054 85 V CA 2.349 64.416 62.300 -0.389 0.000 1.015 85 V CB -0.571 31.013 31.823 -0.398 0.000 0.638 85 V HN 0.323 nan 8.190 nan 0.000 0.444 86 E N -0.107 119.817 120.200 -0.459 0.000 2.204 86 E HA -0.285 4.065 4.350 0.000 0.000 0.195 86 E C 2.274 178.787 176.600 -0.145 0.000 0.990 86 E CA 1.172 57.371 56.400 -0.334 0.000 0.821 86 E CB -0.015 29.581 29.700 -0.174 0.000 0.750 86 E HN 0.429 nan 8.360 nan 0.000 0.477 87 R N 1.191 121.620 120.500 -0.119 0.000 2.066 87 R HA -0.132 4.209 4.340 0.000 0.000 0.232 87 R C 2.424 178.723 176.300 -0.001 0.000 1.131 87 R CA 2.234 58.306 56.100 -0.045 0.000 0.955 87 R CB -0.315 29.959 30.300 -0.044 0.000 0.851 87 R HN 0.231 nan 8.270 nan 0.000 0.432 88 R N -1.406 119.097 120.500 0.005 0.000 2.189 88 R HA -0.069 4.271 4.340 0.000 0.000 0.218 88 R C 1.560 177.970 176.300 0.184 0.000 1.074 88 R CA 1.039 57.184 56.100 0.075 0.000 0.991 88 R CB -0.625 29.720 30.300 0.075 0.000 0.883 88 R HN 0.192 nan 8.270 nan 0.000 0.457 89 Y N 2.007 122.288 120.300 -0.031 0.000 2.145 89 Y HA -0.027 4.524 4.550 0.001 0.000 0.286 89 Y C 2.464 178.341 175.900 -0.039 0.000 1.145 89 Y CA 0.769 58.843 58.100 -0.044 0.000 1.148 89 Y CB -0.502 37.936 38.460 -0.037 0.000 0.981 89 Y HN 0.006 nan 8.280 nan 0.000 0.507 90 R N -0.087 120.502 120.500 0.149 0.000 2.081 90 R HA -0.166 4.174 4.340 0.000 0.000 0.235 90 R C 1.910 178.237 176.300 0.044 0.000 1.131 90 R CA 1.423 57.566 56.100 0.072 0.000 0.960 90 R CB -0.270 30.058 30.300 0.046 0.000 0.856 90 R HN 0.341 nan 8.270 nan 0.000 0.436 91 N N 0.740 119.466 118.700 0.043 0.000 2.142 91 N HA -0.124 4.616 4.740 0.000 0.000 0.186 91 N C 1.665 177.183 175.510 0.014 0.000 1.023 91 N CA 1.525 54.590 53.050 0.024 0.000 0.852 91 N CB -0.387 38.114 38.487 0.023 0.000 0.998 91 N HN 0.210 nan 8.380 nan 0.000 0.424 92 A N 0.883 123.712 122.820 0.016 0.000 1.933 92 A HA -0.017 4.303 4.320 0.000 0.000 0.218 92 A C 2.200 179.761 177.584 -0.039 0.000 1.175 92 A CA 0.918 52.942 52.037 -0.021 0.000 0.628 92 A CB -0.600 18.371 19.000 -0.047 0.000 0.814 92 A HN 0.233 nan 8.150 nan 0.000 0.444 93 L N 0.052 121.258 121.223 -0.029 0.000 2.554 93 L HA 0.052 4.392 4.340 0.000 0.000 0.226 93 L C 0.345 177.212 176.870 -0.004 0.000 1.137 93 L CA -0.070 54.753 54.840 -0.029 0.000 0.863 93 L CB 0.056 42.102 42.059 -0.022 0.000 0.985 93 L HN 0.108 nan 8.230 nan 0.000 0.451 94 S N 1.189 116.889 115.700 0.001 0.000 2.416 94 S HA 0.301 4.771 4.470 0.000 0.000 0.302 94 S C 0.140 174.741 174.600 0.002 0.000 1.120 94 S CA -0.258 57.946 58.200 0.006 0.000 1.067 94 S CB 0.442 63.647 63.200 0.008 0.000 1.057 94 S HN 0.139 nan 8.310 nan 0.000 0.518 98 P HA 0.385 nan 4.420 nan 0.000 0.270 98 P C -0.144 177.166 177.300 0.017 0.000 1.223 98 P CA 0.548 63.655 63.100 0.011 0.000 0.785 98 P CB 0.597 32.303 31.700 0.009 0.000 0.923 99 C N 0.932 120.245 119.300 0.021 0.000 2.435 99 C HA 0.712 5.172 4.460 0.000 0.000 0.333 99 C C -2.307 172.702 174.990 0.031 0.000 1.202 99 C CA -2.346 56.690 59.018 0.029 0.000 1.830 99 C CB 0.215 27.974 27.740 0.032 0.000 2.326 99 C HN 0.406 nan 8.230 nan 0.000 0.507 100 P HA 0.167 nan 4.420 nan 0.000 0.270 100 P C -0.456 176.867 177.300 0.038 0.000 1.221 100 P CA 0.385 63.507 63.100 0.037 0.000 0.788 100 P CB 0.357 32.086 31.700 0.047 0.000 0.904 101 D N -0.165 120.254 120.400 0.032 0.000 2.368 101 D HA 0.187 4.827 4.640 0.000 0.000 0.240 101 D C 0.046 176.371 176.300 0.042 0.000 1.169 101 D CA 0.415 54.434 54.000 0.031 0.000 0.906 101 D CB 0.137 40.950 40.800 0.023 0.000 1.187 101 D HN 0.179 nan 8.370 nan 0.000 0.435 102 I N 1.678 122.274 120.570 0.043 0.000 2.377 102 I HA 0.331 4.502 4.170 0.000 0.000 0.293 102 I C -0.256 175.889 176.117 0.046 0.000 0.987 102 I CA -0.631 60.703 61.300 0.057 0.000 1.185 102 I CB 1.051 39.092 38.000 0.068 0.000 1.341 102 I HN 0.116 nan 8.210 nan 0.000 0.455 103 I N 5.956 126.560 120.570 0.057 0.000 2.493 103 I HA 0.447 4.617 4.170 0.000 0.000 0.298 103 I C -0.113 176.040 176.117 0.060 0.000 0.998 103 I CA -0.879 60.449 61.300 0.047 0.000 1.137 103 I CB 1.492 39.519 38.000 0.045 0.000 1.310 103 I HN 0.421 nan 8.210 nan 0.000 0.445 104 R N 6.380 126.901 120.500 0.034 0.000 2.407 104 R HA 0.650 4.991 4.340 0.000 0.000 0.303 104 R C -0.665 175.656 176.300 0.035 0.000 0.981 104 R CA -0.663 55.456 56.100 0.031 0.000 0.905 104 R CB 2.069 32.354 30.300 -0.026 0.000 1.099 104 R HN 0.643 nan 8.270 nan 0.000 0.459 105 I N -0.741 119.872 120.570 0.072 0.000 2.846 105 I HA 0.416 4.586 4.170 0.000 0.000 0.307 105 I C -0.170 175.965 176.117 0.030 0.000 1.053 105 I CA -1.470 59.869 61.300 0.066 0.000 1.050 105 I CB 1.948 40.013 38.000 0.108 0.000 1.239 105 I HN 0.458 nan 8.210 nan 0.000 0.439 106 N N 3.280 121.977 118.700 -0.006 0.000 2.454 106 N HA 0.037 4.777 4.740 0.000 0.000 0.254 106 N C 1.076 176.493 175.510 -0.154 0.000 1.228 106 N CA -0.186 52.805 53.050 -0.099 0.000 0.900 106 N CB 0.789 39.224 38.487 -0.085 0.000 1.089 106 N HN 0.865 nan 8.380 nan 0.000 0.449 107 R N 0.936 121.234 120.500 -0.337 0.000 2.159 107 R HA -0.297 4.043 4.340 0.000 0.000 0.252 107 R C 0.821 176.814 176.300 -0.512 0.000 1.144 107 R CA 2.079 57.889 56.100 -0.483 0.000 0.961 107 R CB -1.002 28.958 30.300 -0.566 0.000 0.877 107 R HN 0.556 nan 8.270 nan 0.000 0.444 108 F N 1.291 121.207 119.950 -0.055 0.000 2.146 108 F HA 0.122 4.649 4.527 0.000 0.000 0.298 108 F C 2.923 178.791 175.800 0.113 0.000 1.096 108 F CA 0.642 58.695 58.000 0.089 0.000 1.275 108 F CB -0.996 38.080 39.000 0.126 0.000 1.008 108 F HN 0.222 nan 8.300 nan 0.000 0.480 109 A N -0.385 122.573 122.820 0.230 0.000 1.933 109 A HA -0.195 4.125 4.320 0.000 0.000 0.218 109 A C 2.167 179.842 177.584 0.152 0.000 1.175 109 A CA 1.288 53.427 52.037 0.170 0.000 0.628 109 A CB -1.382 17.690 19.000 0.121 0.000 0.814 109 A HN 0.376 nan 8.150 nan 0.000 0.444 110 F N -0.925 119.024 119.950 -0.001 0.000 2.146 110 F HA -0.134 4.393 4.527 0.001 0.000 0.298 110 F C 2.169 178.072 175.800 0.170 0.000 1.096 110 F CA 1.644 59.657 58.000 0.022 0.000 1.275 110 F CB -0.253 38.706 39.000 -0.069 0.000 1.008 110 F HN 0.358 nan 8.300 nan 0.000 0.480 111 Y N 0.069 120.641 120.300 0.453 0.000 2.145 111 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 111 Y C 2.602 178.609 175.900 0.178 0.000 1.145 111 Y CA 1.203 59.510 58.100 0.346 0.000 1.148 111 Y CB -0.635 37.982 38.460 0.261 0.000 0.981 111 Y HN 0.123 nan 8.280 nan 0.000 0.507 112 E N 0.859 121.250 120.200 0.318 0.000 2.130 112 E HA -0.296 4.054 4.350 0.000 0.000 0.196 112 E C 2.245 178.901 176.600 0.094 0.000 0.998 112 E CA 1.520 58.026 56.400 0.177 0.000 0.806 112 E CB -0.101 29.691 29.700 0.152 0.000 0.738 112 E HN 0.299 nan 8.360 nan 0.000 0.459 113 R N -0.710 119.809 120.500 0.033 0.000 2.161 113 R HA 0.079 4.420 4.340 0.000 0.000 0.213 113 R C 2.060 178.322 176.300 -0.065 0.000 1.055 113 R CA 0.873 56.939 56.100 -0.057 0.000 0.996 113 R CB -0.048 30.153 30.300 -0.165 0.000 0.901 113 R HN 0.200 nan 8.270 nan 0.000 0.456 114 A N 0.492 123.306 122.820 -0.009 0.000 2.015 114 A HA -0.145 4.175 4.320 0.000 0.000 0.219 114 A C 1.818 179.465 177.584 0.104 0.000 1.163 114 A CA 0.950 53.039 52.037 0.086 0.000 0.646 114 A CB -0.229 19.021 19.000 0.415 0.000 0.806 114 A HN 0.419 nan 8.150 nan 0.000 0.448 115 Q N -0.612 119.248 119.800 0.099 0.000 2.291 115 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 115 Q C 1.032 177.051 176.000 0.031 0.000 0.970 115 Q CA 1.393 57.234 55.803 0.064 0.000 0.876 115 Q CB -0.054 28.721 28.738 0.062 0.000 0.935 115 Q HN 0.626 nan 8.270 nan 0.000 0.455 116 K N -0.511 119.903 120.400 0.024 0.000 2.373 116 K HA 0.270 4.591 4.320 0.000 0.000 0.202 116 K C -0.037 176.575 176.600 0.019 0.000 1.025 116 K CA -0.179 56.116 56.287 0.013 0.000 1.115 116 K CB 1.079 33.586 32.500 0.011 0.000 0.858 116 K HN 0.027 nan 8.250 nan 0.000 0.525 117 A N 0.348 123.181 122.820 0.023 0.000 2.366 117 A HA 0.118 4.439 4.320 0.000 0.000 0.249 117 A C 0.599 178.228 177.584 0.074 0.000 1.084 117 A CA -0.267 51.800 52.037 0.049 0.000 0.794 117 A CB 0.015 19.031 19.000 0.027 0.000 1.034 117 A HN 0.333 nan 8.150 nan 0.000 0.491 118 F N 0.899 120.840 119.950 -0.015 0.000 2.186 118 F HA 0.285 4.812 4.527 -0.000 0.000 0.299 118 F C 1.051 176.836 175.800 -0.025 0.000 1.090 118 F CA 1.755 59.749 58.000 -0.010 0.000 1.307 118 F CB 0.048 39.054 39.000 0.010 0.000 1.019 118 F HN 0.790 nan 8.300 nan 0.000 0.489 119 A N -0.618 122.298 122.820 0.161 0.000 2.586 119 A HA 0.619 4.940 4.320 0.000 0.000 0.290 119 A C -1.588 175.971 177.584 -0.042 0.000 1.086 119 A CA -0.624 51.436 52.037 0.039 0.000 0.665 119 A CB 0.653 19.722 19.000 0.115 0.000 1.279 119 A HN 0.038 nan 8.150 nan 0.000 0.423 120 I N 0.699 121.216 120.570 -0.089 0.000 2.499 120 I HA 0.449 4.619 4.170 0.000 0.000 0.288 120 I C -1.096 174.904 176.117 -0.195 0.000 1.048 120 I CA -0.910 60.309 61.300 -0.136 0.000 1.062 120 I CB 2.249 40.235 38.000 -0.023 0.000 1.238 120 I HN 0.332 nan 8.210 nan 0.000 0.426 121 V N 7.082 126.805 119.914 -0.320 0.000 2.313 121 V HA 0.376 4.496 4.120 0.000 0.000 0.278 121 V C -0.028 175.982 176.094 -0.140 0.000 1.017 121 V CA -0.539 61.601 62.300 -0.266 0.000 0.823 121 V CB 1.664 33.214 31.823 -0.456 0.000 1.010 121 V HN 0.542 nan 8.190 nan 0.000 0.443 122 I N 5.929 126.458 120.570 -0.068 0.000 2.325 122 I HA 0.500 4.670 4.170 0.000 0.000 0.291 122 I C 0.877 177.003 176.117 0.016 0.000 1.019 122 I CA 0.320 61.615 61.300 -0.009 0.000 1.302 122 I CB 1.221 39.228 38.000 0.011 0.000 1.401 122 I HN 0.838 nan 8.210 nan 0.000 0.485 123 T N 2.409 116.980 114.554 0.028 0.000 2.892 123 T HA 0.475 4.826 4.350 0.000 0.000 0.280 123 T C 0.933 175.639 174.700 0.010 0.000 1.004 123 T CA -0.183 61.936 62.100 0.032 0.000 0.950 123 T CB 1.282 70.179 68.868 0.049 0.000 1.309 123 T HN 0.599 nan 8.240 nan 0.000 0.592 124 G N -0.515 108.289 108.800 0.008 0.000 3.141 124 G HA2 0.167 4.127 3.960 0.000 0.000 0.218 124 G HA3 0.167 4.127 3.960 0.000 0.000 0.218 124 G C 0.363 175.256 174.900 -0.011 0.000 1.170 124 G CA -0.303 44.790 45.100 -0.012 0.000 0.769 124 G HN 0.650 nan 8.290 nan 0.000 0.546 125 E N 0.607 120.816 120.200 0.015 0.000 2.585 125 E HA -0.011 4.340 4.350 0.000 0.000 0.252 125 E C 1.055 177.672 176.600 0.028 0.000 0.981 125 E CA 0.089 56.519 56.400 0.050 0.000 0.943 125 E CB 0.877 30.637 29.700 0.099 0.000 0.923 125 E HN 0.329 nan 8.360 nan 0.000 0.486 126 R N 2.747 123.281 120.500 0.057 0.000 2.189 126 R HA 0.104 4.445 4.340 0.000 0.000 0.203 126 R C 0.418 176.860 176.300 0.237 0.000 1.012 126 R CA 0.390 56.559 56.100 0.115 0.000 1.015 126 R CB 0.365 30.720 30.300 0.092 0.000 0.938 126 R HN 0.468 nan 8.270 nan 0.000 0.472 127 A N 2.171 125.073 122.820 0.136 0.000 2.531 127 A HA 0.036 4.357 4.320 0.000 0.000 0.236 127 A C -0.351 177.294 177.584 0.101 0.000 1.062 127 A CA 0.257 52.352 52.037 0.097 0.000 0.760 127 A CB 0.167 19.198 19.000 0.052 0.000 0.995 127 A HN 0.269 nan 8.150 nan 0.000 0.501 128 K N 0.783 121.205 120.400 0.037 0.000 2.355 128 K HA 0.209 4.529 4.320 0.000 0.000 0.270 128 K C -0.844 175.788 176.600 0.054 0.000 1.003 128 K CA 0.251 56.497 56.287 -0.068 0.000 0.957 128 K CB 0.041 32.505 32.500 -0.061 0.000 0.939 128 K HN 0.622 nan 8.250 nan 0.000 0.482 129 Y N -0.799 119.486 120.300 -0.026 0.000 3.078 129 Y HA -0.228 4.323 4.550 0.000 0.000 0.202 129 Y C 1.086 176.943 175.900 -0.072 0.000 1.322 129 Y CA 0.423 58.474 58.100 -0.082 0.000 1.118 129 Y CB -1.834 36.555 38.460 -0.117 0.000 1.343 129 Y HN 0.953 nan 8.280 nan 0.000 0.499 130 G N -0.191 108.653 108.800 0.073 0.000 3.284 130 G HA2 0.042 4.002 3.960 0.000 0.000 0.236 130 G HA3 0.042 4.002 3.960 0.000 0.000 0.236 130 G C 0.384 175.388 174.900 0.174 0.000 1.158 130 G CA -0.373 44.815 45.100 0.146 0.000 0.774 130 G HN 0.297 nan 8.290 nan 0.000 0.545 131 N N 0.802 119.483 118.700 -0.032 0.000 2.513 131 N HA 0.313 5.053 4.740 0.000 0.000 0.268 131 N C -0.944 174.533 175.510 -0.054 0.000 1.180 131 N CA 0.161 53.093 53.050 -0.197 0.000 0.948 131 N CB 2.313 40.396 38.487 -0.672 0.000 1.083 131 N HN 0.203 nan 8.380 nan 0.000 0.455 132 I N 1.563 122.193 120.570 0.100 0.000 2.722 132 I HA 0.381 4.551 4.170 0.000 0.000 0.295 132 I C -1.491 174.795 176.117 0.281 0.000 1.161 132 I CA -0.891 60.539 61.300 0.216 0.000 1.032 132 I CB 2.219 40.301 38.000 0.137 0.000 1.244 132 I HN 0.343 nan 8.210 nan 0.000 0.421 133 L N 7.372 128.769 121.223 0.291 0.000 2.329 133 L HA 0.647 4.987 4.340 0.000 0.000 0.279 133 L C -1.847 175.100 176.870 0.129 0.000 1.014 133 L CA -0.636 54.303 54.840 0.165 0.000 0.814 133 L CB 1.527 43.602 42.059 0.027 0.000 1.257 133 L HN 0.532 nan 8.230 nan 0.000 0.424 134 L N 4.975 126.265 121.223 0.113 0.000 2.346 134 L HA 0.532 4.872 4.340 0.000 0.000 0.276 134 L C -0.454 176.564 176.870 0.247 0.000 1.006 134 L CA -0.179 54.742 54.840 0.135 0.000 0.817 134 L CB 1.733 43.760 42.059 -0.053 0.000 1.272 134 L HN 0.505 nan 8.230 nan 0.000 0.421 135 K N 2.636 123.210 120.400 0.291 0.000 2.244 135 K HA 0.401 4.722 4.320 0.000 0.000 0.260 135 K C -0.636 176.133 176.600 0.282 0.000 0.951 135 K CA -0.761 55.673 56.287 0.245 0.000 0.826 135 K CB 1.214 33.795 32.500 0.137 0.000 1.108 135 K HN 0.486 nan 8.250 nan 0.000 0.433 136 K N 2.143 122.626 120.400 0.139 0.000 2.249 136 K HA 0.252 4.572 4.320 0.000 0.000 0.280 136 K C 0.035 176.585 176.600 -0.082 0.000 1.033 136 K CA -0.305 55.801 56.287 -0.300 0.000 0.946 136 K CB 1.055 33.229 32.500 -0.543 0.000 1.005 136 K HN 0.798 nan 8.250 nan 0.000 0.469 137 G N 1.230 109.943 108.800 -0.145 0.000 2.641 137 G HA2 0.266 4.227 3.960 0.000 0.000 0.239 137 G HA3 0.266 4.227 3.960 0.000 0.000 0.239 137 G C -0.902 173.871 174.900 -0.212 0.000 1.402 137 G CA -0.679 44.407 45.100 -0.024 0.000 1.046 137 G HN 0.442 nan 8.290 nan 0.000 0.565 138 V N 1.389 121.093 119.914 -0.350 0.000 2.322 138 V HA 0.201 4.321 4.120 0.000 0.000 0.258 138 V C 0.417 176.394 176.094 -0.194 0.000 1.074 138 V CA -0.413 61.674 62.300 -0.355 0.000 0.909 138 V CB 0.074 31.659 31.823 -0.396 0.000 1.090 138 V HN 0.615 nan 8.190 nan 0.000 0.486 139 T N 8.231 122.679 114.554 -0.177 0.000 2.778 139 T HA 0.113 4.463 4.350 0.000 0.000 0.282 139 T C -0.987 173.657 174.700 -0.095 0.000 0.983 139 T CA -0.325 61.694 62.100 -0.134 0.000 1.193 139 T CB 0.195 68.984 68.868 -0.132 0.000 0.938 139 T HN 0.655 nan 8.240 nan 0.000 0.523 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 140 P CB 0.000 31.676 31.700 -0.040 0.000 0.726