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 1bgc_1_A DATA FIRST_RESID 9 DATA SEQUENCE SLPQSFLLKC LEQVRKIQAD GAELQERLcA AHKLcHPEEL MLLRHSLGIP DATA SEQUENCE QAPLSScSSQ SLQLRGcLNQ LHGGLFLYQG LLQALAGISP ELAPTLDTLQ DATA SEQUENCE LDVTDFATNI WLQMEDLGAA PXXXXXXXAM PTFTSAFQRR AGGVLVASQL DATA SEQUENCE HRFLELAYRG LRYLA 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.585 174.600 -0.025 0.000 1.055 9 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 9 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 10 L N 3.170 124.398 121.223 0.008 0.000 2.289 10 L HA 0.448 nan 4.340 nan 0.000 0.285 10 L C -2.589 174.329 176.870 0.080 0.000 1.049 10 L CA -2.445 52.412 54.840 0.028 0.000 0.804 10 L CB 0.794 42.939 42.059 0.143 0.000 1.195 10 L HN -0.543 7.704 8.230 0.029 0.000 0.428 11 P HA 0.083 nan 4.420 nan 0.000 0.271 11 P C 0.477 177.868 177.300 0.152 0.000 1.218 11 P CA -0.728 62.434 63.100 0.102 0.000 0.780 11 P CB 0.845 32.598 31.700 0.088 0.000 0.901 12 Q N 1.909 121.770 119.800 0.102 0.000 2.181 12 Q HA -0.332 nan 4.340 nan 0.000 0.205 12 Q C 2.095 178.155 176.000 0.099 0.000 0.980 12 Q CA 3.585 59.443 55.803 0.090 0.000 0.862 12 Q CB -0.982 27.791 28.738 0.059 0.000 0.905 12 Q HN 0.715 9.031 8.270 0.076 0.000 0.429 13 S N -0.348 115.417 115.700 0.108 0.000 2.382 13 S HA -0.228 nan 4.470 nan 0.000 0.228 13 S C 1.798 176.480 174.600 0.135 0.000 1.027 13 S CA 3.048 61.310 58.200 0.103 0.000 0.991 13 S CB -0.923 62.336 63.200 0.098 0.000 0.823 13 S HN 0.249 8.609 8.310 0.103 0.012 0.469 14 F N 4.273 124.255 119.950 0.053 0.000 2.146 14 F HA -0.180 nan 4.527 nan 0.000 0.298 14 F C 1.147 177.004 175.800 0.095 0.000 1.096 14 F CA 2.734 60.777 58.000 0.071 0.000 1.275 14 F CB 0.079 39.114 39.000 0.058 0.000 1.008 14 F HN -1.001 7.489 8.300 0.316 0.000 0.480 15 L N -0.592 120.655 121.223 0.040 0.000 2.083 15 L HA -0.365 nan 4.340 nan 0.000 0.209 15 L C 1.585 178.454 176.870 -0.001 0.000 1.083 15 L CA 3.753 58.586 54.840 -0.012 0.000 0.752 15 L CB -0.253 41.843 42.059 0.062 0.000 0.899 15 L HN -0.345 7.933 8.230 0.197 0.070 0.433 16 L N -1.622 119.606 121.223 0.009 0.000 2.141 16 L HA -0.404 nan 4.340 nan 0.000 0.209 16 L C 1.586 178.425 176.870 -0.052 0.000 1.094 16 L CA 3.622 58.463 54.840 0.001 0.000 0.763 16 L CB -0.415 41.650 42.059 0.010 0.000 0.908 16 L HN 0.078 8.327 8.230 0.031 0.000 0.437 17 K N 0.124 120.475 120.400 -0.080 0.000 2.057 17 K HA -0.268 nan 4.320 nan 0.000 0.206 17 K C 2.119 178.627 176.600 -0.153 0.000 1.050 17 K CA 2.686 58.913 56.287 -0.098 0.000 0.935 17 K CB -0.852 31.608 32.500 -0.067 0.000 0.715 17 K HN -0.341 7.868 8.250 -0.069 0.000 0.439 18 C N 0.040 119.212 119.300 -0.215 0.000 2.429 18 C HA -0.213 nan 4.460 nan 0.000 0.277 18 C C 2.244 177.126 174.990 -0.180 0.000 1.262 18 C CA 4.368 63.310 59.018 -0.127 0.000 1.733 18 C CB -1.987 25.725 27.740 -0.048 0.000 2.010 18 C HN 0.116 8.148 8.230 -0.331 0.000 0.483 19 L N 0.093 121.240 121.223 -0.126 0.000 2.012 19 L HA -0.417 nan 4.340 nan 0.000 0.210 19 L C 1.498 178.172 176.870 -0.326 0.000 1.073 19 L CA 3.553 58.185 54.840 -0.346 0.000 0.748 19 L CB -0.465 41.467 42.059 -0.211 0.000 0.891 19 L HN 0.282 8.427 8.230 -0.021 0.073 0.431 20 E N -1.340 118.726 120.200 -0.223 0.000 2.031 20 E HA -0.500 nan 4.350 nan 0.000 0.193 20 E C 2.321 178.774 176.600 -0.245 0.000 0.994 20 E CA 3.491 59.776 56.400 -0.192 0.000 0.800 20 E CB -0.176 29.448 29.700 -0.127 0.000 0.752 20 E HN -0.314 7.944 8.360 -0.171 0.000 0.447 21 Q N -1.593 118.020 119.800 -0.311 0.000 2.084 21 Q HA -0.272 nan 4.340 nan 0.000 0.202 21 Q C 2.745 178.386 176.000 -0.598 0.000 0.978 21 Q CA 3.153 58.697 55.803 -0.432 0.000 0.844 21 Q CB 0.273 28.703 28.738 -0.513 0.000 0.898 21 Q HN -0.141 7.963 8.270 -0.277 0.000 0.426 22 V N -3.919 115.581 119.914 -0.690 0.000 2.427 22 V HA -0.310 nan 4.120 nan 0.000 0.248 22 V C 1.751 177.622 176.094 -0.370 0.000 1.051 22 V CA 3.658 65.628 62.300 -0.550 0.000 1.048 22 V CB -1.186 30.350 31.823 -0.477 0.000 0.666 22 V HN 0.410 8.192 8.190 -0.680 0.000 0.456 23 R N 0.066 120.366 120.500 -0.334 0.000 2.115 23 R HA -0.338 nan 4.340 nan 0.000 0.230 23 R C 2.150 178.346 176.300 -0.174 0.000 1.111 23 R CA 3.543 59.503 56.100 -0.233 0.000 0.976 23 R CB -0.411 29.764 30.300 -0.208 0.000 0.870 23 R HN 0.117 8.168 8.270 -0.365 0.000 0.445 24 K N 0.553 120.843 120.400 -0.184 0.000 2.026 24 K HA -0.204 nan 4.320 nan 0.000 0.208 24 K C 2.308 178.835 176.600 -0.121 0.000 1.048 24 K CA 2.500 58.706 56.287 -0.136 0.000 0.929 24 K CB -0.669 31.752 32.500 -0.132 0.000 0.713 24 K HN -0.326 7.789 8.250 -0.225 0.000 0.439 25 I N -0.554 119.924 120.570 -0.153 0.000 2.226 25 I HA -0.600 nan 4.170 nan 0.000 0.245 25 I C 1.985 178.051 176.117 -0.085 0.000 1.100 25 I CA 3.955 65.187 61.300 -0.112 0.000 1.374 25 I CB -0.249 37.678 38.000 -0.122 0.000 1.057 25 I HN -0.172 7.911 8.210 -0.212 0.000 0.413 26 Q N -0.944 118.798 119.800 -0.096 0.000 2.096 26 Q HA -0.416 nan 4.340 nan 0.000 0.204 26 Q C 2.572 178.573 176.000 0.003 0.000 0.982 26 Q CA 3.464 59.262 55.803 -0.009 0.000 0.850 26 Q CB -0.320 28.403 28.738 -0.025 0.000 0.901 26 Q HN 0.056 8.236 8.270 -0.150 0.000 0.422 27 A N -0.488 122.308 122.820 -0.039 0.000 1.969 27 A HA -0.311 nan 4.320 nan 0.000 0.218 27 A C 1.952 179.511 177.584 -0.041 0.000 1.169 27 A CA 3.055 55.068 52.037 -0.040 0.000 0.635 27 A CB -0.901 18.068 19.000 -0.053 0.000 0.810 27 A HN -0.076 8.035 8.150 -0.065 0.000 0.445 28 D N -1.293 119.080 120.400 -0.046 0.000 2.117 28 D HA -0.221 nan 4.640 nan 0.000 0.198 28 D C 2.667 178.942 176.300 -0.041 0.000 0.982 28 D CA 3.059 57.032 54.000 -0.044 0.000 0.828 28 D CB -0.346 40.425 40.800 -0.048 0.000 0.967 28 D HN -0.319 7.940 8.370 -0.054 0.079 0.464 29 G N -1.033 107.746 108.800 -0.035 0.000 2.418 29 G HA2 -0.294 nan 3.960 nan 0.000 0.217 29 G HA3 -0.294 nan 3.960 nan 0.000 0.217 29 G C 0.697 175.575 174.900 -0.037 0.000 1.158 29 G CA 1.958 47.039 45.100 -0.032 0.000 0.771 29 G HN 0.153 8.423 8.290 -0.033 0.000 0.545 30 A N 1.621 124.420 122.820 -0.035 0.000 1.877 30 A HA -0.256 nan 4.320 nan 0.000 0.216 30 A C 1.798 179.351 177.584 -0.052 0.000 1.186 30 A CA 3.027 55.033 52.037 -0.051 0.000 0.620 30 A CB -0.666 18.304 19.000 -0.049 0.000 0.822 30 A HN -0.023 8.043 8.150 -0.022 0.071 0.443 31 E N -0.897 119.275 120.200 -0.047 0.000 2.110 31 E HA -0.267 nan 4.350 nan 0.000 0.193 31 E C 2.073 178.642 176.600 -0.051 0.000 0.988 31 E CA 2.224 58.595 56.400 -0.048 0.000 0.804 31 E CB -0.356 29.318 29.700 -0.045 0.000 0.745 31 E HN -0.538 7.795 8.360 -0.044 0.000 0.458 32 L N -0.373 120.821 121.223 -0.050 0.000 1.990 32 L HA -0.484 nan 4.340 nan 0.000 0.213 32 L C 1.987 178.825 176.870 -0.053 0.000 1.072 32 L CA 3.570 58.380 54.840 -0.050 0.000 0.755 32 L CB -0.342 41.687 42.059 -0.050 0.000 0.889 32 L HN -0.079 8.123 8.230 -0.047 0.000 0.432 33 Q N -2.208 117.559 119.800 -0.055 0.000 2.124 33 Q HA -0.439 nan 4.340 nan 0.000 0.202 33 Q C 2.586 178.548 176.000 -0.063 0.000 0.977 33 Q CA 3.518 59.286 55.803 -0.058 0.000 0.850 33 Q CB -0.259 28.442 28.738 -0.062 0.000 0.901 33 Q HN -0.253 7.985 8.270 -0.054 0.000 0.429 34 E N 0.419 120.580 120.200 -0.064 0.000 2.051 34 E HA -0.369 nan 4.350 nan 0.000 0.192 34 E C 2.491 179.047 176.600 -0.072 0.000 0.991 34 E CA 3.502 59.862 56.400 -0.067 0.000 0.799 34 E CB -0.225 29.438 29.700 -0.061 0.000 0.748 34 E HN -0.245 8.079 8.360 -0.061 0.000 0.449 35 R N -0.949 119.506 120.500 -0.074 0.000 2.081 35 R HA -0.295 nan 4.340 nan 0.000 0.235 35 R C 2.688 178.915 176.300 -0.122 0.000 1.131 35 R CA 3.435 59.478 56.100 -0.095 0.000 0.960 35 R CB -0.025 30.224 30.300 -0.084 0.000 0.856 35 R HN -0.070 8.160 8.270 -0.066 0.000 0.436 36 L N -1.146 120.029 121.223 -0.080 0.000 2.079 36 L HA -0.405 nan 4.340 nan 0.000 0.210 36 L C 2.469 179.315 176.870 -0.040 0.000 1.081 36 L CA 3.209 58.025 54.840 -0.040 0.000 0.752 36 L CB -0.330 41.728 42.059 -0.003 0.000 0.896 36 L HN 0.185 8.377 8.230 -0.063 0.000 0.433 37 c N -1.160 117.407 118.600 -0.056 0.000 2.453 37 c HA -0.368 nan 4.570 nan 0.000 0.277 37 c C 2.130 176.183 174.090 -0.062 0.000 1.262 37 c CA 3.188 59.483 56.329 -0.056 0.000 1.718 37 c CB -1.894 40.567 42.510 -0.082 0.000 2.031 37 c HN -0.092 8.100 8.230 -0.063 0.000 0.480 38 A N 0.242 123.012 122.820 -0.084 0.000 1.835 38 A HA -0.322 nan 4.320 nan 0.000 0.215 38 A C 2.196 179.710 177.584 -0.117 0.000 1.199 38 A CA 3.099 55.084 52.037 -0.087 0.000 0.615 38 A CB -0.870 18.077 19.000 -0.088 0.000 0.838 38 A HN 0.163 8.261 8.150 -0.087 0.000 0.444 39 A N -2.227 120.462 122.820 -0.219 0.000 1.898 39 A HA -0.168 nan 4.320 nan 0.000 0.216 39 A C 1.283 178.687 177.584 -0.301 0.000 1.181 39 A CA 2.431 54.254 52.037 -0.356 0.000 0.620 39 A CB 0.144 18.734 19.000 -0.683 0.000 0.819 39 A HN 0.109 8.122 8.150 -0.228 0.000 0.442 40 H N -5.091 113.979 119.070 0.001 0.000 2.784 40 H HA 0.191 nan 4.556 nan 0.000 0.273 40 H C -0.692 174.655 175.328 0.031 0.000 1.112 40 H CA -1.122 54.937 56.048 0.018 0.000 1.162 40 H CB 0.975 30.749 29.762 0.020 0.000 1.586 40 H HN -0.381 7.670 8.280 -0.197 0.111 0.548 41 K N -3.840 116.608 120.400 0.080 0.000 3.020 41 K HA -0.402 nan 4.320 nan 0.000 0.266 41 K C -1.120 175.528 176.600 0.080 0.000 1.067 41 K CA 0.923 57.246 56.287 0.061 0.000 0.780 41 K CB -2.531 30.010 32.500 0.069 0.000 1.220 41 K HN -0.002 8.182 8.250 0.021 0.079 0.483 42 L N -0.497 120.775 121.223 0.083 0.000 2.302 42 L HA 0.026 nan 4.340 nan 0.000 0.285 42 L C -0.766 176.102 176.870 -0.004 0.000 1.090 42 L CA 0.014 54.905 54.840 0.085 0.000 0.866 42 L CB -0.459 41.656 42.059 0.093 0.000 1.244 42 L HN -0.670 7.572 8.230 0.079 0.036 0.435 43 c N 0.220 118.770 118.600 -0.082 0.000 3.385 43 c HA 0.248 nan 4.570 nan 0.000 0.288 43 c C -0.639 173.138 174.090 -0.522 0.000 1.429 43 c CA -1.264 54.893 56.329 -0.287 0.000 1.778 43 c CB 0.396 42.689 42.510 -0.361 0.000 2.503 43 c HN 0.090 8.317 8.230 -0.004 0.000 0.646 44 H N 0.162 119.246 119.070 0.024 0.000 2.541 44 H HA 0.383 nan 4.556 nan 0.000 0.246 44 H C -1.396 173.945 175.328 0.022 0.000 1.341 44 H CA -2.948 53.112 56.048 0.020 0.000 1.469 44 H CB 0.596 30.374 29.762 0.027 0.000 1.472 44 H HN -0.459 7.847 8.280 0.044 0.000 0.503 45 P HA -0.247 nan 4.420 nan 0.000 0.218 45 P C 0.594 177.933 177.300 0.066 0.000 1.148 45 P CA 1.972 65.103 63.100 0.051 0.000 0.822 45 P CB 0.299 32.006 31.700 0.011 0.000 0.784 46 E N -1.666 118.579 120.200 0.075 0.000 2.153 46 E HA -0.272 nan 4.350 nan 0.000 0.194 46 E C 1.901 178.543 176.600 0.071 0.000 0.988 46 E CA 2.450 58.889 56.400 0.066 0.000 0.811 46 E CB -1.291 28.444 29.700 0.059 0.000 0.746 46 E HN 0.457 8.863 8.360 0.077 0.000 0.466 47 E N -0.637 119.617 120.200 0.090 0.000 2.047 47 E HA -0.217 nan 4.350 nan 0.000 0.191 47 E C 2.724 179.380 176.600 0.093 0.000 0.987 47 E CA 2.217 58.664 56.400 0.078 0.000 0.799 47 E CB 0.070 29.815 29.700 0.076 0.000 0.752 47 E HN -0.653 7.687 8.360 0.126 0.095 0.449 48 L N -0.148 121.140 121.223 0.109 0.000 2.201 48 L HA -0.229 nan 4.340 nan 0.000 0.212 48 L C 2.183 179.105 176.870 0.086 0.000 1.105 48 L CA 2.659 57.563 54.840 0.107 0.000 0.775 48 L CB -0.447 41.663 42.059 0.086 0.000 0.913 48 L HN -0.495 7.805 8.230 0.116 0.000 0.440 49 M N -0.498 119.146 119.600 0.074 0.000 2.267 49 M HA -0.328 nan 4.480 nan 0.000 0.263 49 M C 2.323 178.670 176.300 0.079 0.000 1.063 49 M CA 1.962 57.305 55.300 0.071 0.000 1.090 49 M CB -1.573 31.065 32.600 0.064 0.000 1.392 49 M HN -0.015 8.297 8.290 0.072 0.021 0.422 50 L N -2.510 118.760 121.223 0.078 0.000 2.362 50 L HA -0.172 nan 4.340 nan 0.000 0.219 50 L C 1.902 178.830 176.870 0.096 0.000 1.134 50 L CA 1.712 56.599 54.840 0.079 0.000 0.807 50 L CB -1.584 40.516 42.059 0.068 0.000 0.927 50 L HN -0.621 7.621 8.230 0.077 0.034 0.447 51 L N -5.076 116.210 121.223 0.105 0.000 2.611 51 L HA -0.041 nan 4.340 nan 0.000 0.229 51 L C 0.992 177.931 176.870 0.115 0.000 1.137 51 L CA -0.143 54.767 54.840 0.117 0.000 0.901 51 L CB -1.548 40.596 42.059 0.142 0.000 1.098 51 L HN 0.261 8.391 8.230 0.102 0.161 0.456 52 R N 0.188 120.759 120.500 0.118 0.000 2.091 52 R HA -0.399 nan 4.340 nan 0.000 0.238 52 R C 1.439 177.826 176.300 0.145 0.000 1.136 52 R CA 3.108 59.283 56.100 0.125 0.000 0.959 52 R CB -1.495 28.878 30.300 0.122 0.000 0.856 52 R HN -0.334 7.951 8.270 0.110 0.052 0.437 53 H N -0.818 118.283 119.070 0.052 0.000 2.357 53 H HA -0.162 nan 4.556 nan 0.000 0.301 53 H C 2.838 178.186 175.328 0.033 0.000 1.082 53 H CA 2.576 58.647 56.048 0.037 0.000 1.342 53 H CB -0.329 29.453 29.762 0.033 0.000 1.389 53 H HN 0.180 8.596 8.280 0.227 0.000 0.511 54 S N 0.727 116.414 115.700 -0.021 0.000 2.383 54 S HA -0.266 nan 4.470 nan 0.000 0.229 54 S C 1.243 175.808 174.600 -0.059 0.000 1.030 54 S CA 3.236 61.394 58.200 -0.071 0.000 1.002 54 S CB -0.195 63.022 63.200 0.027 0.000 0.829 54 S HN 0.123 8.491 8.310 0.097 0.000 0.467 55 L N -3.859 117.366 121.223 0.004 0.000 2.558 55 L HA 0.057 nan 4.340 nan 0.000 0.225 55 L C -0.089 176.746 176.870 -0.058 0.000 1.128 55 L CA 0.142 54.990 54.840 0.012 0.000 0.868 55 L CB 0.194 42.333 42.059 0.134 0.000 1.006 55 L HN -0.571 7.687 8.230 0.047 0.000 0.454 56 G N -2.259 106.505 108.800 -0.059 0.000 2.147 56 G HA2 -0.321 nan 3.960 nan 0.000 0.244 56 G HA3 -0.321 nan 3.960 nan 0.000 0.244 56 G C -0.036 174.864 174.900 0.001 0.000 1.005 56 G CA 0.014 45.075 45.100 -0.065 0.000 0.713 56 G HN -0.704 7.373 8.290 -0.055 0.180 0.515 57 I N 2.339 122.955 120.570 0.077 0.000 2.379 57 I HA 0.069 nan 4.170 nan 0.000 0.290 57 I C -1.059 175.102 176.117 0.073 0.000 1.063 57 I CA -2.029 59.339 61.300 0.113 0.000 1.351 57 I CB 0.224 38.325 38.000 0.169 0.000 1.410 57 I HN -0.431 7.834 8.210 0.091 0.000 0.505 58 P HA 0.254 nan 4.420 nan 0.000 0.278 58 P C -2.145 175.147 177.300 -0.012 0.000 1.266 58 P CA -0.460 62.642 63.100 0.004 0.000 0.807 58 P CB 1.044 32.724 31.700 -0.033 0.000 1.094 59 Q N -1.715 118.088 119.800 0.004 0.000 2.345 59 Q HA 0.246 nan 4.340 nan 0.000 0.268 59 Q C -1.892 174.108 176.000 0.000 0.000 1.054 59 Q CA -0.930 54.891 55.803 0.030 0.000 0.835 59 Q CB 2.579 31.373 28.738 0.093 0.000 1.339 59 Q HN 0.390 8.668 8.270 0.014 0.000 0.447 60 A N 3.371 126.191 122.820 -0.001 0.000 2.320 60 A HA 0.373 nan 4.320 nan 0.000 0.287 60 A C -1.166 176.540 177.584 0.203 0.000 1.181 60 A CA -2.038 50.015 52.037 0.025 0.000 0.831 60 A CB -0.661 18.264 19.000 -0.124 0.000 1.102 60 A HN 0.412 8.590 8.150 0.047 0.000 0.513 61 P HA 0.110 nan 4.420 nan 0.000 0.275 61 P C -1.389 176.029 177.300 0.196 0.000 1.227 61 P CA -0.235 62.960 63.100 0.159 0.000 0.781 61 P CB 0.908 32.670 31.700 0.103 0.000 0.906 62 L N 0.001 121.320 121.223 0.160 0.000 3.347 62 L HA 0.290 nan 4.340 nan 0.000 0.306 62 L C 1.181 178.100 176.870 0.082 0.000 1.301 62 L CA -0.514 54.399 54.840 0.121 0.000 0.985 62 L CB 0.298 42.405 42.059 0.079 0.000 1.400 62 L HN -0.078 8.235 8.230 0.139 0.000 0.601 63 S N 2.108 117.855 115.700 0.078 0.000 2.400 63 S HA -0.258 nan 4.470 nan 0.000 0.232 63 S C 2.134 176.766 174.600 0.053 0.000 1.025 63 S CA 2.654 60.890 58.200 0.061 0.000 0.993 63 S CB -0.368 62.863 63.200 0.053 0.000 0.808 63 S HN 0.067 8.428 8.310 0.085 0.000 0.478 64 S N 2.566 118.298 115.700 0.054 0.000 2.561 64 S HA 0.066 nan 4.470 nan 0.000 0.225 64 S C 0.161 174.793 174.600 0.053 0.000 0.977 64 S CA 1.891 60.118 58.200 0.046 0.000 0.926 64 S CB -0.323 62.903 63.200 0.043 0.000 0.769 64 S HN -0.066 8.584 8.310 0.062 -0.303 0.533 65 c N -0.881 117.757 118.600 0.062 0.000 2.906 65 c HA 0.258 nan 4.570 nan 0.000 0.274 65 c C -0.778 173.386 174.090 0.124 0.000 1.257 65 c CA -1.457 54.919 56.329 0.078 0.000 1.695 65 c CB -0.763 41.768 42.510 0.036 0.000 1.958 65 c HN -0.313 7.773 8.230 0.061 0.181 0.619 66 S N 1.654 117.413 115.700 0.098 0.000 2.584 66 S HA 0.086 nan 4.470 nan 0.000 0.273 66 S C 1.399 176.051 174.600 0.088 0.000 1.311 66 S CA -0.905 57.367 58.200 0.120 0.000 1.034 66 S CB 1.791 65.036 63.200 0.075 0.000 0.939 66 S HN -0.544 7.652 8.310 0.071 0.157 0.513 67 S N 5.802 121.543 115.700 0.068 0.000 2.387 67 S HA -0.437 nan 4.470 nan 0.000 0.230 67 S C 1.780 176.302 174.600 -0.130 0.000 1.035 67 S CA 3.420 61.491 58.200 -0.215 0.000 1.014 67 S CB -0.495 62.522 63.200 -0.305 0.000 0.836 67 S HN 0.901 9.334 8.310 0.204 0.000 0.466 68 Q N 1.866 121.636 119.800 -0.050 0.000 2.135 68 Q HA -0.073 nan 4.340 nan 0.000 0.204 68 Q C 0.708 176.691 176.000 -0.029 0.000 0.981 68 Q CA 2.254 58.036 55.803 -0.035 0.000 0.856 68 Q CB -0.343 28.390 28.738 -0.008 0.000 0.902 68 Q HN 0.343 8.602 8.270 -0.020 0.000 0.425 69 S N -3.604 112.087 115.700 -0.015 0.000 2.825 69 S HA 0.094 nan 4.470 nan 0.000 0.242 69 S C -1.240 173.360 174.600 -0.000 0.000 0.980 69 S CA -0.818 57.377 58.200 -0.007 0.000 1.107 69 S CB 1.823 65.026 63.200 0.005 0.000 1.172 69 S HN -0.326 7.856 8.310 -0.005 0.125 0.483 70 L N 1.671 122.886 121.223 -0.014 0.000 2.559 70 L HA -0.149 nan 4.340 nan 0.000 0.274 70 L C -0.920 175.950 176.870 -0.001 0.000 1.205 70 L CA 1.644 56.484 54.840 0.001 0.000 0.907 70 L CB 0.268 42.307 42.059 -0.032 0.000 1.153 70 L HN -0.563 7.644 8.230 -0.039 0.000 0.490 71 Q N 5.305 125.113 119.800 0.013 0.000 2.315 71 Q HA 0.217 nan 4.340 nan 0.000 0.273 71 Q C -1.006 174.999 176.000 0.008 0.000 1.053 71 Q CA -1.085 54.720 55.803 0.004 0.000 0.817 71 Q CB 3.757 32.497 28.738 0.003 0.000 1.326 71 Q HN 0.304 8.590 8.270 0.027 0.000 0.423 72 L N 5.586 126.808 121.223 -0.003 0.000 2.005 72 L HA -0.178 nan 4.340 nan 0.000 0.207 72 L C 1.041 177.902 176.870 -0.015 0.000 1.072 72 L CA 3.136 57.973 54.840 -0.006 0.000 0.744 72 L CB -0.146 41.899 42.059 -0.022 0.000 0.895 72 L HN 0.340 8.564 8.230 -0.010 0.000 0.433 73 R N -2.060 118.424 120.500 -0.027 0.000 2.066 73 R HA -0.278 nan 4.340 nan 0.000 0.232 73 R C 2.053 178.345 176.300 -0.013 0.000 1.131 73 R CA 3.854 59.931 56.100 -0.038 0.000 0.955 73 R CB -0.679 29.593 30.300 -0.047 0.000 0.851 73 R HN 0.269 8.523 8.270 -0.027 0.000 0.432 74 G N -1.858 106.942 108.800 0.000 0.000 2.440 74 G HA2 -0.347 nan 3.960 nan 0.000 0.218 74 G HA3 -0.347 nan 3.960 nan 0.000 0.218 74 G C 0.752 175.676 174.900 0.039 0.000 1.154 74 G CA 1.940 47.052 45.100 0.020 0.000 0.767 74 G HN -0.049 8.238 8.290 -0.005 0.000 0.552 75 c N 2.698 121.320 118.600 0.038 0.000 2.462 75 c HA -0.170 nan 4.570 nan 0.000 0.278 75 c C 1.849 175.977 174.090 0.062 0.000 1.253 75 c CA 3.260 59.620 56.329 0.051 0.000 1.713 75 c CB -1.533 41.006 42.510 0.048 0.000 2.049 75 c HN 0.133 8.276 8.230 0.027 0.103 0.477 76 L N -0.004 121.247 121.223 0.048 0.000 2.079 76 L HA -0.436 nan 4.340 nan 0.000 0.210 76 L C 1.971 178.890 176.870 0.082 0.000 1.081 76 L CA 3.089 57.962 54.840 0.055 0.000 0.752 76 L CB -0.690 41.373 42.059 0.008 0.000 0.896 76 L HN -0.106 8.142 8.230 0.030 0.000 0.433 77 N N -1.365 117.372 118.700 0.061 0.000 2.216 77 N HA -0.327 nan 4.740 nan 0.000 0.183 77 N C 2.240 177.841 175.510 0.151 0.000 1.017 77 N CA 3.622 56.724 53.050 0.086 0.000 0.861 77 N CB 0.262 38.771 38.487 0.037 0.000 0.986 77 N HN 0.145 8.440 8.380 0.038 0.108 0.428 78 Q N -0.045 119.837 119.800 0.136 0.000 2.172 78 Q HA -0.260 nan 4.340 nan 0.000 0.200 78 Q C 2.578 178.734 176.000 0.261 0.000 0.964 78 Q CA 3.053 58.962 55.803 0.175 0.000 0.855 78 Q CB 0.166 28.994 28.738 0.149 0.000 0.918 78 Q HN -0.043 8.289 8.270 0.102 0.000 0.444 79 L N 0.852 122.218 121.223 0.238 0.000 2.056 79 L HA -0.337 nan 4.340 nan 0.000 0.207 79 L C 1.025 178.111 176.870 0.359 0.000 1.078 79 L CA 3.086 58.110 54.840 0.306 0.000 0.749 79 L CB -0.529 41.617 42.059 0.145 0.000 0.901 79 L HN 0.204 8.536 8.230 0.170 0.000 0.433 80 H N -0.814 118.372 119.070 0.192 0.000 2.321 80 H HA -0.303 nan 4.556 nan 0.000 0.300 80 H C 2.175 177.670 175.328 0.278 0.000 1.087 80 H CA 4.482 60.663 56.048 0.221 0.000 1.319 80 H CB 0.526 30.382 29.762 0.157 0.000 1.379 80 H HN 0.179 8.652 8.280 0.322 0.000 0.501 81 G N -2.384 106.535 108.800 0.198 0.000 2.422 81 G HA2 -0.371 nan 3.960 nan 0.000 0.218 81 G HA3 -0.371 nan 3.960 nan 0.000 0.218 81 G C 1.074 176.038 174.900 0.108 0.000 1.146 81 G CA 1.784 46.954 45.100 0.116 0.000 0.769 81 G HN 0.275 8.725 8.290 0.266 0.000 0.547 82 G N 1.283 110.181 108.800 0.163 0.000 2.418 82 G HA2 -0.221 nan 3.960 nan 0.000 0.217 82 G HA3 -0.221 nan 3.960 nan 0.000 0.217 82 G C 0.978 175.850 174.900 -0.046 0.000 1.158 82 G CA 1.698 46.797 45.100 -0.002 0.000 0.771 82 G HN -0.096 8.352 8.290 0.263 0.000 0.545 83 L N 1.247 122.569 121.223 0.166 0.000 2.201 83 L HA -0.163 nan 4.340 nan 0.000 0.212 83 L C 1.968 178.829 176.870 -0.014 0.000 1.105 83 L CA 1.803 56.733 54.840 0.150 0.000 0.775 83 L CB -0.603 41.568 42.059 0.186 0.000 0.913 83 L HN 0.032 8.426 8.230 0.274 0.000 0.440 84 F N -0.812 119.055 119.950 -0.138 0.000 2.293 84 F HA -0.239 nan 4.527 nan 0.000 0.297 84 F C 2.027 177.760 175.800 -0.112 0.000 1.089 84 F CA 4.355 62.278 58.000 -0.128 0.000 1.377 84 F CB -0.318 38.582 39.000 -0.166 0.000 1.051 84 F HN -0.416 7.960 8.300 0.297 0.103 0.511 85 L N 0.648 121.847 121.223 -0.039 0.000 2.017 85 L HA -0.428 nan 4.340 nan 0.000 0.208 85 L C 1.211 177.917 176.870 -0.272 0.000 1.073 85 L CA 3.698 58.421 54.840 -0.196 0.000 0.745 85 L CB -0.548 41.295 42.059 -0.361 0.000 0.894 85 L HN -0.241 7.899 8.230 -0.014 0.081 0.432 86 Y N -2.671 117.541 120.300 -0.146 0.000 2.274 86 Y HA -0.501 nan 4.550 nan 0.000 0.290 86 Y C 2.425 178.247 175.900 -0.131 0.000 1.145 86 Y CA 3.912 61.927 58.100 -0.142 0.000 1.203 86 Y CB -0.853 37.502 38.460 -0.175 0.000 0.984 86 Y HN -0.312 7.791 8.280 -0.295 0.000 0.533 87 Q N -0.629 119.135 119.800 -0.061 0.000 2.061 87 Q HA -0.451 nan 4.340 nan 0.000 0.204 87 Q C 2.878 178.833 176.000 -0.075 0.000 0.984 87 Q CA 3.542 59.263 55.803 -0.137 0.000 0.846 87 Q CB -0.314 28.214 28.738 -0.350 0.000 0.902 87 Q HN -0.074 8.064 8.270 -0.107 0.068 0.421 88 G N -0.424 108.340 108.800 -0.060 0.000 2.418 88 G HA2 -0.292 nan 3.960 nan 0.000 0.217 88 G HA3 -0.292 nan 3.960 nan 0.000 0.217 88 G C 1.299 176.208 174.900 0.014 0.000 1.158 88 G CA 1.930 47.021 45.100 -0.016 0.000 0.771 88 G HN -0.114 8.129 8.290 -0.079 0.000 0.545 89 L N 1.917 123.148 121.223 0.012 0.000 2.056 89 L HA -0.200 nan 4.340 nan 0.000 0.207 89 L C 2.206 179.094 176.870 0.031 0.000 1.078 89 L CA 2.172 57.054 54.840 0.069 0.000 0.749 89 L CB -0.515 41.573 42.059 0.048 0.000 0.901 89 L HN -0.003 8.208 8.230 -0.031 0.000 0.433 90 L N -3.116 118.112 121.223 0.008 0.000 2.093 90 L HA -0.434 nan 4.340 nan 0.000 0.208 90 L C 2.978 179.833 176.870 -0.026 0.000 1.085 90 L CA 2.748 57.572 54.840 -0.027 0.000 0.755 90 L CB -0.623 41.424 42.059 -0.021 0.000 0.904 90 L HN -0.098 8.146 8.230 0.024 0.000 0.435 91 Q N 0.131 119.927 119.800 -0.007 0.000 2.079 91 Q HA -0.273 nan 4.340 nan 0.000 0.200 91 Q C 2.229 178.247 176.000 0.030 0.000 0.974 91 Q CA 2.537 58.342 55.803 0.002 0.000 0.840 91 Q CB -0.511 28.226 28.738 -0.001 0.000 0.898 91 Q HN -0.286 7.966 8.270 -0.007 0.014 0.430 92 A N -1.431 121.433 122.820 0.073 0.000 2.070 92 A HA -0.153 nan 4.320 nan 0.000 0.220 92 A C 1.615 179.303 177.584 0.173 0.000 1.159 92 A CA 2.468 54.603 52.037 0.163 0.000 0.656 92 A CB -0.737 18.448 19.000 0.308 0.000 0.800 92 A HN -0.076 8.039 8.150 0.070 0.077 0.453 93 L N -4.045 117.182 121.223 0.006 0.000 2.376 93 L HA -0.217 nan 4.340 nan 0.000 0.219 93 L C 0.168 177.020 176.870 -0.031 0.000 1.133 93 L CA 0.432 55.209 54.840 -0.104 0.000 0.816 93 L CB -0.160 41.770 42.059 -0.214 0.000 0.933 93 L HN -0.811 7.257 8.230 -0.024 0.147 0.449 94 A N -2.814 120.005 122.820 -0.001 0.000 2.687 94 A HA -0.425 nan 4.320 nan 0.000 0.299 94 A C 0.639 178.218 177.584 -0.010 0.000 1.497 94 A CA 0.499 52.538 52.037 0.003 0.000 0.751 94 A CB -2.367 16.645 19.000 0.020 0.000 1.048 94 A HN -0.324 7.784 8.150 0.006 0.046 0.464 95 G N -4.156 104.631 108.800 -0.021 0.000 2.253 95 G HA2 -0.541 nan 3.960 nan 0.000 0.251 95 G HA3 -0.541 nan 3.960 nan 0.000 0.251 95 G C 0.892 175.780 174.900 -0.020 0.000 0.998 95 G CA 0.076 45.165 45.100 -0.018 0.000 0.621 95 G HN 0.260 8.534 8.290 -0.027 0.000 0.524 96 I N -2.965 117.583 120.570 -0.036 0.000 4.497 96 I HA -0.619 nan 4.170 nan 0.000 0.059 96 I C -1.544 174.563 176.117 -0.017 0.000 0.607 96 I CA 3.102 64.376 61.300 -0.043 0.000 0.958 96 I CB -0.533 37.444 38.000 -0.038 0.000 0.864 96 I HN -0.035 7.958 8.210 -0.041 0.192 0.166 97 S N -3.316 112.400 115.700 0.025 0.000 2.567 97 S HA 0.346 nan 4.470 nan 0.000 0.270 97 S C -2.361 172.271 174.600 0.054 0.000 1.152 97 S CA -1.455 56.775 58.200 0.050 0.000 0.835 97 S CB 0.958 64.238 63.200 0.134 0.000 1.115 97 S HN -0.342 7.912 8.310 0.027 0.072 0.459 98 P HA -0.094 nan 4.420 nan 0.000 0.218 98 P C -0.341 176.977 177.300 0.029 0.000 1.146 98 P CA 2.493 65.612 63.100 0.032 0.000 0.813 98 P CB -0.042 31.675 31.700 0.028 0.000 0.778 99 E N -4.219 116.009 120.200 0.047 0.000 2.158 99 E HA -0.082 nan 4.350 nan 0.000 0.191 99 E C 0.869 177.464 176.600 -0.009 0.000 0.982 99 E CA 2.481 58.885 56.400 0.007 0.000 0.823 99 E CB -0.415 29.270 29.700 -0.026 0.000 0.766 99 E HN -0.026 8.358 8.360 0.089 0.029 0.468 100 L N -1.787 119.450 121.223 0.023 0.000 2.463 100 L HA 0.164 nan 4.340 nan 0.000 0.219 100 L C 1.742 178.609 176.870 -0.006 0.000 1.088 100 L CA 0.271 55.114 54.840 0.004 0.000 0.849 100 L CB -0.323 41.755 42.059 0.032 0.000 1.012 100 L HN -0.462 7.695 8.230 0.061 0.110 0.468 101 A N 0.617 123.438 122.820 0.001 0.000 1.892 101 A HA -0.232 nan 4.320 nan 0.000 0.218 101 A C -1.467 176.109 177.584 -0.014 0.000 1.188 101 A CA 5.280 57.313 52.037 -0.007 0.000 0.631 101 A CB -2.868 16.131 19.000 -0.002 0.000 0.822 101 A HN 0.283 8.441 8.150 0.013 0.000 0.447 102 P HA -0.257 nan 4.420 nan 0.000 0.215 102 P C 1.830 179.117 177.300 -0.022 0.000 1.153 102 P CA 3.357 66.447 63.100 -0.017 0.000 0.853 102 P CB -0.481 31.208 31.700 -0.017 0.000 0.788 103 T N 0.960 115.498 114.554 -0.026 0.000 2.821 103 T HA -0.218 nan 4.350 nan 0.000 0.267 103 T C 2.203 176.883 174.700 -0.033 0.000 1.046 103 T CA 4.793 66.874 62.100 -0.031 0.000 1.139 103 T CB -0.447 68.399 68.868 -0.036 0.000 0.871 103 T HN -0.534 7.691 8.240 -0.025 0.000 0.454 104 L N 1.018 122.222 121.223 -0.032 0.000 2.056 104 L HA -0.452 nan 4.340 nan 0.000 0.207 104 L C 1.208 178.059 176.870 -0.031 0.000 1.078 104 L CA 3.313 58.132 54.840 -0.035 0.000 0.749 104 L CB -0.258 41.780 42.059 -0.036 0.000 0.901 104 L HN -0.337 7.877 8.230 -0.028 0.000 0.433 105 D N -1.046 119.338 120.400 -0.026 0.000 2.117 105 D HA -0.296 nan 4.640 nan 0.000 0.197 105 D C 2.522 178.807 176.300 -0.024 0.000 0.987 105 D CA 3.773 57.759 54.000 -0.023 0.000 0.829 105 D CB -0.430 40.359 40.800 -0.019 0.000 0.961 105 D HN 0.065 8.421 8.370 -0.024 0.000 0.460 106 T N 3.555 118.094 114.554 -0.025 0.000 2.746 106 T HA -0.252 nan 4.350 nan 0.000 0.267 106 T C 2.123 176.806 174.700 -0.028 0.000 1.039 106 T CA 4.821 66.906 62.100 -0.025 0.000 1.142 106 T CB -0.436 68.415 68.868 -0.027 0.000 0.866 106 T HN -0.510 7.715 8.240 -0.025 0.000 0.444 107 L N 1.069 122.272 121.223 -0.033 0.000 2.042 107 L HA -0.544 nan 4.340 nan 0.000 0.210 107 L C 1.536 178.386 176.870 -0.033 0.000 1.076 107 L CA 3.655 58.473 54.840 -0.036 0.000 0.749 107 L CB -0.312 41.721 42.059 -0.042 0.000 0.893 107 L HN -0.203 8.007 8.230 -0.034 0.000 0.432 108 Q N -1.359 118.421 119.800 -0.034 0.000 2.084 108 Q HA -0.400 nan 4.340 nan 0.000 0.202 108 Q C 2.643 178.621 176.000 -0.037 0.000 0.978 108 Q CA 3.354 59.133 55.803 -0.040 0.000 0.844 108 Q CB -0.125 28.589 28.738 -0.040 0.000 0.898 108 Q HN 0.041 8.291 8.270 -0.034 0.000 0.426 109 L N 0.651 121.859 121.223 -0.025 0.000 2.017 109 L HA -0.388 nan 4.340 nan 0.000 0.208 109 L C 1.441 178.312 176.870 0.001 0.000 1.073 109 L CA 3.400 58.232 54.840 -0.014 0.000 0.745 109 L CB -0.332 41.722 42.059 -0.010 0.000 0.894 109 L HN -0.010 8.205 8.230 -0.025 0.000 0.432 110 D N -0.743 119.655 120.400 -0.003 0.000 2.144 110 D HA -0.278 nan 4.640 nan 0.000 0.199 110 D C 2.918 179.247 176.300 0.049 0.000 0.984 110 D CA 3.674 57.679 54.000 0.010 0.000 0.834 110 D CB -0.253 40.533 40.800 -0.022 0.000 0.955 110 D HN 0.010 8.372 8.370 -0.014 0.000 0.465 111 V N 0.171 120.105 119.914 0.033 0.000 2.295 111 V HA -0.384 nan 4.120 nan 0.000 0.246 111 V C 2.068 178.198 176.094 0.061 0.000 1.049 111 V CA 4.779 67.121 62.300 0.070 0.000 1.024 111 V CB -0.588 31.238 31.823 0.006 0.000 0.648 111 V HN 0.405 8.595 8.190 0.001 0.000 0.447 112 T N 1.657 116.198 114.554 -0.023 0.000 2.867 112 T HA -0.271 nan 4.350 nan 0.000 0.268 112 T C 1.590 176.324 174.700 0.057 0.000 1.057 112 T CA 4.731 66.790 62.100 -0.068 0.000 1.136 112 T CB -0.766 68.038 68.868 -0.107 0.000 0.874 112 T HN -0.093 8.127 8.240 -0.033 0.000 0.466 113 D N 2.449 122.904 120.400 0.092 0.000 2.117 113 D HA -0.239 nan 4.640 nan 0.000 0.197 113 D C 1.355 177.794 176.300 0.231 0.000 0.987 113 D CA 3.230 57.309 54.000 0.133 0.000 0.829 113 D CB -0.159 40.702 40.800 0.101 0.000 0.961 113 D HN -0.011 8.399 8.370 0.066 0.000 0.460 114 F N 0.663 120.658 119.950 0.074 0.000 2.146 114 F HA -0.288 nan 4.527 nan 0.000 0.298 114 F C 0.932 176.851 175.800 0.199 0.000 1.096 114 F CA 2.249 60.314 58.000 0.109 0.000 1.275 114 F CB -0.217 38.828 39.000 0.074 0.000 1.008 114 F HN -0.639 7.846 8.300 0.308 0.000 0.480 115 A N -1.473 121.430 122.820 0.139 0.000 1.940 115 A HA -0.405 nan 4.320 nan 0.000 0.219 115 A C 2.061 179.887 177.584 0.404 0.000 1.176 115 A CA 3.396 55.560 52.037 0.212 0.000 0.631 115 A CB -0.931 18.205 19.000 0.226 0.000 0.814 115 A HN -0.018 8.254 8.150 0.203 0.000 0.446 116 T N 1.507 116.249 114.554 0.315 0.000 2.821 116 T HA -0.319 nan 4.350 nan 0.000 0.267 116 T C 2.176 177.051 174.700 0.292 0.000 1.046 116 T CA 5.148 67.426 62.100 0.296 0.000 1.139 116 T CB -0.653 68.329 68.868 0.189 0.000 0.871 116 T HN -0.228 8.159 8.240 0.245 0.000 0.454 117 N N 1.897 120.752 118.700 0.258 0.000 2.166 117 N HA -0.222 nan 4.740 nan 0.000 0.186 117 N C 1.989 177.677 175.510 0.297 0.000 1.019 117 N CA 2.900 56.117 53.050 0.279 0.000 0.856 117 N CB -0.671 37.999 38.487 0.305 0.000 0.993 117 N HN -0.405 8.123 8.380 0.246 0.000 0.426 118 I N -0.080 120.621 120.570 0.218 0.000 2.179 118 I HA -0.418 nan 4.170 nan 0.000 0.242 118 I C 1.569 177.765 176.117 0.130 0.000 1.088 118 I CA 2.882 64.291 61.300 0.182 0.000 1.357 118 I CB -1.163 36.879 38.000 0.069 0.000 1.051 118 I HN -0.291 8.005 8.210 0.143 0.000 0.409 119 W N 0.590 121.857 121.300 -0.056 0.000 2.335 119 W HA -0.426 nan 4.660 nan 0.000 0.311 119 W C 2.100 178.557 176.519 -0.104 0.000 1.213 119 W CA 4.788 62.007 57.345 -0.211 0.000 1.274 119 W CB 0.050 29.373 29.460 -0.228 0.000 1.148 119 W HN -0.511 7.889 8.180 0.366 0.000 0.498 120 L N -2.192 119.223 121.223 0.321 0.000 2.083 120 L HA -0.466 nan 4.340 nan 0.000 0.209 120 L C 2.386 179.241 176.870 -0.024 0.000 1.083 120 L CA 3.032 57.985 54.840 0.188 0.000 0.752 120 L CB -1.054 41.144 42.059 0.233 0.000 0.899 120 L HN -0.068 8.408 8.230 0.409 0.000 0.433 121 Q N -0.668 119.100 119.800 -0.053 0.000 2.119 121 Q HA -0.271 nan 4.340 nan 0.000 0.201 121 Q C 2.647 178.481 176.000 -0.276 0.000 0.972 121 Q CA 2.463 58.123 55.803 -0.238 0.000 0.847 121 Q CB -0.457 27.995 28.738 -0.477 0.000 0.903 121 Q HN -0.366 7.934 8.270 0.050 0.000 0.433 122 M N -1.120 118.316 119.600 -0.274 0.000 2.117 122 M HA -0.498 nan 4.480 nan 0.000 0.262 122 M C 2.134 178.208 176.300 -0.376 0.000 1.065 122 M CA 4.280 59.384 55.300 -0.327 0.000 1.114 122 M CB -0.095 32.262 32.600 -0.405 0.000 1.361 122 M HN 0.049 8.204 8.290 -0.225 0.000 0.408 123 E N -0.083 119.833 120.200 -0.474 0.000 2.038 123 E HA -0.330 nan 4.350 nan 0.000 0.195 123 E C 2.082 178.541 176.600 -0.234 0.000 1.000 123 E CA 2.790 58.941 56.400 -0.416 0.000 0.803 123 E CB -0.986 28.452 29.700 -0.436 0.000 0.750 123 E HN 0.015 8.061 8.360 -0.523 0.000 0.448 124 D N -1.126 119.166 120.400 -0.180 0.000 2.350 124 D HA -0.127 nan 4.640 nan 0.000 0.216 124 D C 1.080 177.295 176.300 -0.141 0.000 0.968 124 D CA 1.923 55.843 54.000 -0.134 0.000 0.894 124 D CB 0.397 41.131 40.800 -0.110 0.000 0.909 124 D HN -0.175 8.090 8.370 -0.175 0.000 0.520 125 L N -2.005 119.114 121.223 -0.173 0.000 2.349 125 L HA 0.216 nan 4.340 nan 0.000 0.200 125 L C 0.201 176.988 176.870 -0.139 0.000 1.064 125 L CA -0.003 54.744 54.840 -0.155 0.000 0.821 125 L CB 2.222 44.172 42.059 -0.182 0.000 1.027 125 L HN -0.716 7.216 8.230 -0.206 0.175 0.476 126 G N -2.413 106.287 108.800 -0.167 0.000 2.026 126 G HA2 -0.084 nan 3.960 nan 0.000 0.208 126 G HA3 -0.084 nan 3.960 nan 0.000 0.208 126 G C -1.407 173.383 174.900 -0.183 0.000 1.640 126 G CA 0.435 45.444 45.100 -0.152 0.000 0.946 126 G HN -0.100 7.957 8.290 -0.203 0.111 0.709 127 A N 3.438 126.133 122.820 -0.209 0.000 2.362 127 A HA -0.410 nan 4.320 nan 0.000 0.290 127 A C -0.584 176.836 177.584 -0.272 0.000 1.441 127 A CA 0.650 52.554 52.037 -0.222 0.000 0.743 127 A CB -1.042 17.876 19.000 -0.137 0.000 1.125 127 A HN 0.534 8.563 8.150 -0.201 0.000 0.378 128 A N 0.500 123.039 122.820 -0.469 0.000 2.332 128 A HA 0.458 nan 4.320 nan 0.000 0.258 128 A C -1.776 175.671 177.584 -0.229 0.000 1.087 128 A CA -1.736 50.016 52.037 -0.476 0.000 0.802 128 A CB 0.374 18.785 19.000 -0.981 0.000 1.042 128 A HN 0.317 8.084 8.150 -0.639 0.000 0.489 138 M N 2.037 121.611 119.600 -0.042 0.000 2.383 138 M HA 0.441 nan 4.480 nan 0.000 0.325 138 M C -2.484 173.752 176.300 -0.107 0.000 1.092 138 M CA -2.411 52.857 55.300 -0.053 0.000 0.961 138 M CB 0.821 33.406 32.600 -0.026 0.000 1.672 138 M HN 0.160 8.426 8.290 -0.039 0.000 0.438 139 P HA 0.059 nan 4.420 nan 0.000 0.272 139 P C -1.988 175.022 177.300 -0.483 0.000 1.223 139 P CA 0.061 62.947 63.100 -0.358 0.000 0.784 139 P CB 0.738 32.159 31.700 -0.465 0.000 0.923 140 T N -0.022 114.219 114.554 -0.523 0.000 2.902 140 T HA 0.214 nan 4.350 nan 0.000 0.283 140 T C -0.901 173.421 174.700 -0.630 0.000 1.009 140 T CA -0.439 61.426 62.100 -0.392 0.000 1.051 140 T CB 1.894 70.650 68.868 -0.186 0.000 0.999 140 T HN 0.016 7.974 8.240 -0.470 0.000 0.474 141 F N 3.022 122.958 119.950 -0.024 0.000 2.532 141 F HA 0.275 nan 4.527 nan 0.000 0.365 141 F C -0.386 175.402 175.800 -0.020 0.000 1.112 141 F CA -0.775 57.209 58.000 -0.028 0.000 1.082 141 F CB 0.391 39.367 39.000 -0.040 0.000 1.319 141 F HN 0.416 8.788 8.300 0.121 0.000 0.457 142 T N 3.179 117.795 114.554 0.104 0.000 2.983 142 T HA 0.172 nan 4.350 nan 0.000 0.250 142 T C -0.192 174.548 174.700 0.066 0.000 1.037 142 T CA 0.970 63.107 62.100 0.062 0.000 1.142 142 T CB 0.854 69.736 68.868 0.024 0.000 0.876 142 T HN 0.470 9.052 8.240 0.079 -0.295 0.455 143 S N 0.337 116.086 115.700 0.082 0.000 2.713 143 S HA 0.314 nan 4.470 nan 0.000 0.283 143 S C 0.725 175.367 174.600 0.069 0.000 1.161 143 S CA -1.738 56.508 58.200 0.076 0.000 0.999 143 S CB 2.508 65.768 63.200 0.100 0.000 1.039 143 S HN -0.714 7.874 8.310 0.100 -0.219 0.548 144 A N 2.544 125.395 122.820 0.052 0.000 1.883 144 A HA -0.236 nan 4.320 nan 0.000 0.217 144 A C 2.143 179.745 177.584 0.030 0.000 1.186 144 A CA 2.930 54.974 52.037 0.012 0.000 0.624 144 A CB -0.509 18.487 19.000 -0.006 0.000 0.822 144 A HN 0.721 8.902 8.150 0.052 0.000 0.444 145 F N -0.633 119.303 119.950 -0.024 0.000 2.102 145 F HA -0.379 nan 4.527 nan 0.000 0.298 145 F C 1.655 177.467 175.800 0.020 0.000 1.105 145 F CA 2.431 60.425 58.000 -0.010 0.000 1.239 145 F CB -0.043 38.960 39.000 0.005 0.000 0.991 145 F HN -0.149 8.288 8.300 0.228 0.000 0.474 146 Q N -1.569 118.242 119.800 0.017 0.000 2.096 146 Q HA -0.467 nan 4.340 nan 0.000 0.204 146 Q C 2.731 178.698 176.000 -0.056 0.000 0.982 146 Q CA 3.688 59.502 55.803 0.019 0.000 0.850 146 Q CB -0.264 28.595 28.738 0.200 0.000 0.901 146 Q HN -0.424 7.952 8.270 0.176 0.000 0.422 147 R N -1.136 119.321 120.500 -0.071 0.000 2.075 147 R HA -0.285 nan 4.340 nan 0.000 0.232 147 R C 2.674 178.822 176.300 -0.253 0.000 1.126 147 R CA 3.433 59.429 56.100 -0.172 0.000 0.963 147 R CB -0.143 30.105 30.300 -0.086 0.000 0.858 147 R HN -0.091 8.088 8.270 -0.019 0.080 0.435 148 R N -0.726 119.629 120.500 -0.242 0.000 2.073 148 R HA -0.227 nan 4.340 nan 0.000 0.229 148 R C 2.267 178.394 176.300 -0.289 0.000 1.120 148 R CA 3.161 59.132 56.100 -0.215 0.000 0.967 148 R CB -0.144 30.054 30.300 -0.169 0.000 0.862 148 R HN 0.161 8.298 8.270 -0.222 0.000 0.436 149 A N -1.835 120.681 122.820 -0.506 0.000 1.929 149 A HA -0.058 nan 4.320 nan 0.000 0.216 149 A C 2.050 179.456 177.584 -0.296 0.000 1.176 149 A CA 2.823 54.575 52.037 -0.475 0.000 0.628 149 A CB -0.803 17.694 19.000 -0.839 0.000 0.816 149 A HN 0.395 8.143 8.150 -0.671 0.000 0.444 150 G N -1.643 106.952 108.800 -0.340 0.000 2.469 150 G HA2 -0.424 nan 3.960 nan 0.000 0.219 150 G HA3 -0.424 nan 3.960 nan 0.000 0.219 150 G C 0.983 175.677 174.900 -0.343 0.000 1.150 150 G CA 2.200 47.043 45.100 -0.429 0.000 0.763 150 G HN 0.136 8.204 8.290 -0.370 0.000 0.561 151 G N 0.409 109.030 108.800 -0.297 0.000 2.421 151 G HA2 -0.285 nan 3.960 nan 0.000 0.216 151 G HA3 -0.285 nan 3.960 nan 0.000 0.216 151 G C 0.762 175.589 174.900 -0.123 0.000 1.171 151 G CA 1.817 46.802 45.100 -0.191 0.000 0.775 151 G HN -0.299 7.721 8.290 -0.318 0.079 0.543 152 V N 1.360 121.208 119.914 -0.110 0.000 2.548 152 V HA -0.145 nan 4.120 nan 0.000 0.249 152 V C 1.146 177.212 176.094 -0.046 0.000 1.055 152 V CA 2.526 64.786 62.300 -0.067 0.000 1.065 152 V CB -0.662 31.132 31.823 -0.049 0.000 0.681 152 V HN -0.627 7.479 8.190 -0.139 0.000 0.462 153 L N -0.423 120.772 121.223 -0.048 0.000 2.072 153 L HA -0.313 nan 4.340 nan 0.000 0.205 153 L C 2.034 178.921 176.870 0.028 0.000 1.079 153 L CA 3.238 58.079 54.840 0.001 0.000 0.752 153 L CB -0.631 41.440 42.059 0.019 0.000 0.906 153 L HN -0.331 7.850 8.230 -0.083 0.000 0.436 154 V N -0.772 119.147 119.914 0.008 0.000 2.343 154 V HA -0.499 nan 4.120 nan 0.000 0.247 154 V C 1.810 177.905 176.094 0.001 0.000 1.051 154 V CA 4.562 66.902 62.300 0.065 0.000 1.036 154 V CB -1.418 30.425 31.823 0.034 0.000 0.654 154 V HN 0.205 8.365 8.190 -0.049 0.000 0.451 155 A N -1.237 121.562 122.820 -0.035 0.000 1.902 155 A HA -0.332 nan 4.320 nan 0.000 0.217 155 A C 2.176 179.750 177.584 -0.016 0.000 1.181 155 A CA 3.495 55.504 52.037 -0.047 0.000 0.623 155 A CB -0.843 18.130 19.000 -0.046 0.000 0.818 155 A HN -0.180 7.943 8.150 -0.044 0.000 0.443 156 S N -1.339 114.362 115.700 0.002 0.000 2.368 156 S HA -0.353 nan 4.470 nan 0.000 0.225 156 S C 2.447 177.091 174.600 0.072 0.000 1.030 156 S CA 3.774 61.991 58.200 0.029 0.000 0.999 156 S CB -0.526 62.687 63.200 0.023 0.000 0.844 156 S HN -0.368 7.937 8.310 -0.008 0.000 0.459 157 Q N 0.983 120.828 119.800 0.076 0.000 2.083 157 Q HA -0.252 nan 4.340 nan 0.000 0.198 157 Q C 2.534 178.568 176.000 0.057 0.000 0.969 157 Q CA 3.035 58.917 55.803 0.132 0.000 0.838 157 Q CB 0.231 29.104 28.738 0.226 0.000 0.900 157 Q HN -0.107 8.203 8.270 0.065 0.000 0.436 158 L N -0.189 120.905 121.223 -0.214 0.000 2.083 158 L HA -0.351 nan 4.340 nan 0.000 0.209 158 L C 1.403 178.229 176.870 -0.074 0.000 1.083 158 L CA 2.736 57.290 54.840 -0.476 0.000 0.752 158 L CB -0.395 41.283 42.059 -0.636 0.000 0.899 158 L HN 0.227 8.350 8.230 -0.179 0.000 0.433 159 H N -0.224 118.806 119.070 -0.066 0.000 2.321 159 H HA -0.354 nan 4.556 nan 0.000 0.300 159 H C 2.047 177.386 175.328 0.018 0.000 1.087 159 H CA 4.434 60.465 56.048 -0.028 0.000 1.319 159 H CB 0.119 29.861 29.762 -0.033 0.000 1.379 159 H HN -0.318 7.924 8.280 0.085 0.089 0.501 160 R N -1.433 119.172 120.500 0.175 0.000 2.081 160 R HA -0.365 nan 4.340 nan 0.000 0.235 160 R C 2.127 178.495 176.300 0.113 0.000 1.131 160 R CA 3.323 59.511 56.100 0.146 0.000 0.960 160 R CB -0.175 30.227 30.300 0.170 0.000 0.856 160 R HN -0.667 7.733 8.270 0.217 0.000 0.436 161 F N 1.504 121.470 119.950 0.026 0.000 2.120 161 F HA -0.334 nan 4.527 nan 0.000 0.300 161 F C 1.618 177.441 175.800 0.038 0.000 1.095 161 F CA 3.610 61.648 58.000 0.065 0.000 1.249 161 F CB -0.013 39.056 39.000 0.115 0.000 0.995 161 F HN 0.122 8.601 8.300 0.298 0.000 0.480 162 L N -2.172 119.019 121.223 -0.053 0.000 2.109 162 L HA -0.322 nan 4.340 nan 0.000 0.207 162 L C 2.272 179.051 176.870 -0.151 0.000 1.086 162 L CA 1.998 56.755 54.840 -0.139 0.000 0.760 162 L CB -1.369 40.632 42.059 -0.096 0.000 0.910 162 L HN -0.227 8.048 8.230 0.085 0.006 0.437 163 E N 0.350 120.452 120.200 -0.164 0.000 2.058 163 E HA -0.388 nan 4.350 nan 0.000 0.194 163 E C 2.750 179.318 176.600 -0.054 0.000 0.997 163 E CA 3.546 59.888 56.400 -0.095 0.000 0.801 163 E CB -0.185 29.471 29.700 -0.073 0.000 0.746 163 E HN -0.494 7.749 8.360 -0.195 0.000 0.450 164 L N -1.566 119.607 121.223 -0.084 0.000 2.046 164 L HA -0.354 nan 4.340 nan 0.000 0.208 164 L C 2.186 178.975 176.870 -0.136 0.000 1.077 164 L CA 2.901 57.688 54.840 -0.089 0.000 0.747 164 L CB -0.346 41.673 42.059 -0.066 0.000 0.896 164 L HN -0.124 8.058 8.230 -0.080 0.000 0.432 165 A N -0.939 121.740 122.820 -0.236 0.000 1.902 165 A HA -0.318 nan 4.320 nan 0.000 0.217 165 A C 1.723 179.262 177.584 -0.075 0.000 1.181 165 A CA 3.051 54.966 52.037 -0.203 0.000 0.623 165 A CB -0.978 17.822 19.000 -0.334 0.000 0.818 165 A HN -0.039 7.905 8.150 -0.343 0.000 0.443 166 Y N 0.216 120.432 120.300 -0.141 0.000 2.224 166 Y HA -0.411 nan 4.550 nan 0.000 0.289 166 Y C 1.604 177.409 175.900 -0.158 0.000 1.146 166 Y CA 3.130 61.163 58.100 -0.113 0.000 1.182 166 Y CB 0.101 38.484 38.460 -0.128 0.000 0.983 166 Y HN -0.049 8.260 8.280 0.048 0.000 0.524 167 R N -0.736 119.616 120.500 -0.246 0.000 2.091 167 R HA -0.474 nan 4.340 nan 0.000 0.238 167 R C 2.277 178.215 176.300 -0.603 0.000 1.136 167 R CA 3.761 59.594 56.100 -0.446 0.000 0.959 167 R CB -0.299 29.821 30.300 -0.300 0.000 0.856 167 R HN -0.099 8.121 8.270 -0.083 0.000 0.437 168 G N -1.289 107.334 108.800 -0.295 0.000 2.418 168 G HA2 -0.264 nan 3.960 nan 0.000 0.217 168 G HA3 -0.264 nan 3.960 nan 0.000 0.217 168 G C 1.494 176.342 174.900 -0.086 0.000 1.158 168 G CA 1.769 46.813 45.100 -0.093 0.000 0.771 168 G HN -0.368 7.694 8.290 -0.207 0.104 0.545 169 L N 0.971 122.094 121.223 -0.166 0.000 2.017 169 L HA -0.285 nan 4.340 nan 0.000 0.208 169 L C 2.854 179.606 176.870 -0.197 0.000 1.073 169 L CA 2.353 57.115 54.840 -0.131 0.000 0.745 169 L CB -0.742 41.230 42.059 -0.146 0.000 0.894 169 L HN 0.058 8.097 8.230 -0.198 0.073 0.432 170 R N -0.863 119.380 120.500 -0.429 0.000 2.119 170 R HA -0.384 nan 4.340 nan 0.000 0.246 170 R C 3.058 179.295 176.300 -0.104 0.000 1.146 170 R CA 2.990 58.880 56.100 -0.350 0.000 0.962 170 R CB -0.640 29.370 30.300 -0.484 0.000 0.863 170 R HN 0.186 8.082 8.270 -0.623 0.000 0.442 171 Y N -2.193 118.043 120.300 -0.107 0.000 2.352 171 Y HA -0.158 nan 4.550 nan 0.000 0.292 171 Y C 1.559 177.433 175.900 -0.042 0.000 1.136 171 Y CA 1.910 59.973 58.100 -0.061 0.000 1.227 171 Y CB -0.357 38.073 38.460 -0.050 0.000 0.991 171 Y HN -0.569 7.559 8.280 -0.230 0.015 0.545 172 L N -4.355 116.937 121.223 0.116 0.000 2.607 172 L HA 0.096 nan 4.340 nan 0.000 0.228 172 L C -0.496 176.404 176.870 0.049 0.000 1.123 172 L CA -0.846 54.035 54.840 0.069 0.000 0.890 172 L CB -0.527 41.567 42.059 0.059 0.000 1.103 172 L HN -0.418 7.693 8.230 0.074 0.164 0.468 173 A N 0.000 122.847 122.820 0.046 0.000 2.254 173 A HA 0.000 nan 4.320 nan 0.000 0.244 173 A CA 0.000 52.064 52.037 0.045 0.000 0.836 173 A CB 0.000 19.016 19.000 0.026 0.000 0.831 173 A HN 0.000 8.095 8.150 0.045 0.081 0.486