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 2rdc_1_B DATA FIRST_RESID 18 DATA SEQUENCE ATETTXGRYK KVIEITGHDE VAAKLLEGLI DAGTRYFSKV VEXEHRXASA DATA SEQUENCE RFRLDGEELR ELTETLDRSR RLAHESLISS LHVFNRYIVK EYGEELKEAG DATA SEQUENCE IEGGIFPKPE ANRDRIAIAD WAGELLTGIY ENRHR 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.611 177.584 0.045 0.000 1.274 18 A CA 0.000 52.058 52.037 0.035 0.000 0.836 18 A CB 0.000 19.019 19.000 0.032 0.000 0.831 19 T N -0.616 113.964 114.554 0.044 0.000 3.052 19 T HA -0.111 4.238 4.350 -0.001 0.000 0.270 19 T C 1.199 175.931 174.700 0.053 0.000 1.147 19 T CA 2.064 64.197 62.100 0.054 0.000 1.089 19 T CB -0.225 68.671 68.868 0.047 0.000 0.875 19 T HN 0.550 nan 8.240 nan 0.000 0.541 20 E N 1.451 121.676 120.200 0.042 0.000 2.216 20 E HA -0.007 4.342 4.350 -0.001 0.000 0.192 20 E C 0.970 177.595 176.600 0.042 0.000 0.988 20 E CA 0.828 57.250 56.400 0.035 0.000 0.834 20 E CB 0.008 29.724 29.700 0.027 0.000 0.772 20 E HN 0.800 nan 8.360 nan 0.000 0.479 21 T N -1.832 112.754 114.554 0.054 0.000 2.899 21 T HA 0.218 4.567 4.350 -0.001 0.000 0.284 21 T C 0.633 175.392 174.700 0.097 0.000 1.004 21 T CA -0.733 61.405 62.100 0.063 0.000 1.043 21 T CB 1.558 70.460 68.868 0.057 0.000 1.013 21 T HN -0.157 nan 8.240 nan 0.000 0.518 25 R N -0.382 120.214 120.500 0.160 0.000 2.092 25 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 25 R C 2.174 178.613 176.300 0.233 0.000 1.119 25 R CA 1.877 58.081 56.100 0.173 0.000 0.970 25 R CB -0.428 29.980 30.300 0.180 0.000 0.864 25 R HN 0.416 nan 8.270 nan 0.000 0.440 26 Y N 1.463 121.856 120.300 0.154 0.000 2.145 26 Y HA -0.175 4.374 4.550 -0.002 0.000 0.286 26 Y C 1.708 177.673 175.900 0.108 0.000 1.145 26 Y CA 1.530 59.723 58.100 0.156 0.000 1.148 26 Y CB -0.019 38.519 38.460 0.130 0.000 0.981 26 Y HN -0.126 nan 8.280 nan 0.000 0.507 27 K N 0.434 120.781 120.400 -0.089 0.000 2.097 27 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 27 K C 2.206 178.741 176.600 -0.108 0.000 1.050 27 K CA 1.221 57.377 56.287 -0.218 0.000 0.938 27 K CB -0.407 32.051 32.500 -0.069 0.000 0.718 27 K HN 0.208 nan 8.250 nan 0.000 0.442 28 K N 0.661 121.054 120.400 -0.012 0.000 2.057 28 K HA -0.038 4.281 4.320 -0.001 0.000 0.207 28 K C 2.383 178.991 176.600 0.014 0.000 1.049 28 K CA 0.996 57.289 56.287 0.010 0.000 0.931 28 K CB -0.886 31.639 32.500 0.042 0.000 0.714 28 K HN 0.032 nan 8.250 nan 0.000 0.440 29 V N 1.203 121.146 119.914 0.048 0.000 2.332 29 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 29 V C 2.132 178.250 176.094 0.040 0.000 1.055 29 V CA 1.951 64.310 62.300 0.098 0.000 1.038 29 V CB -0.526 31.444 31.823 0.245 0.000 0.651 29 V HN 0.368 nan 8.190 nan 0.000 0.450 30 I N -0.387 120.146 120.570 -0.061 0.000 2.179 30 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 30 I C 2.718 178.803 176.117 -0.053 0.000 1.088 30 I CA 1.658 62.903 61.300 -0.091 0.000 1.357 30 I CB -0.457 37.412 38.000 -0.220 0.000 1.051 30 I HN 0.352 nan 8.210 nan 0.000 0.409 31 E N 1.399 121.566 120.200 -0.055 0.000 2.077 31 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 31 E C 2.218 178.810 176.600 -0.013 0.000 0.989 31 E CA 1.549 57.931 56.400 -0.030 0.000 0.800 31 E CB -0.028 29.655 29.700 -0.028 0.000 0.746 31 E HN 0.512 nan 8.360 nan 0.000 0.452 32 I N 0.168 120.725 120.570 -0.022 0.000 2.406 32 I HA -0.164 4.005 4.170 -0.001 0.000 0.249 32 I C 2.333 178.361 176.117 -0.149 0.000 1.122 32 I CA 1.589 62.864 61.300 -0.042 0.000 1.431 32 I CB 0.012 38.000 38.000 -0.020 0.000 1.087 32 I HN 0.140 nan 8.210 nan 0.000 0.424 33 T N -3.439 111.002 114.554 -0.189 0.000 3.010 33 T HA 0.185 4.535 4.350 -0.001 0.000 0.257 33 T C 1.737 176.267 174.700 -0.283 0.000 1.020 33 T CA 0.406 62.243 62.100 -0.437 0.000 0.938 33 T CB 0.211 68.954 68.868 -0.209 0.000 1.049 33 T HN 0.269 nan 8.240 nan 0.000 0.522 34 G N 1.936 110.684 108.800 -0.087 0.000 2.471 34 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.219 34 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.219 34 G C 1.534 176.421 174.900 -0.023 0.000 1.125 34 G CA 0.850 45.933 45.100 -0.029 0.000 0.775 34 G HN 0.802 nan 8.290 nan 0.000 0.548 35 H N -0.662 118.378 119.070 -0.050 0.000 2.548 35 H HA 0.065 4.620 4.556 -0.001 0.000 0.268 35 H C -0.328 175.020 175.328 0.032 0.000 0.975 35 H CA 0.467 56.509 56.048 -0.011 0.000 1.195 35 H CB 0.086 29.839 29.762 -0.015 0.000 1.397 35 H HN 0.214 nan 8.280 nan 0.000 0.572 36 D N 2.450 122.540 120.400 -0.516 0.000 2.316 36 D HA -0.036 4.603 4.640 -0.001 0.000 0.245 36 D C 1.148 177.431 176.300 -0.028 0.000 1.171 36 D CA -0.205 53.676 54.000 -0.198 0.000 0.856 36 D CB 1.327 42.080 40.800 -0.080 0.000 1.090 36 D HN 0.632 nan 8.370 nan 0.000 0.476 37 E N 2.353 122.562 120.200 0.014 0.000 2.153 37 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 37 E C 1.411 178.010 176.600 -0.002 0.000 0.988 37 E CA 0.684 57.092 56.400 0.014 0.000 0.811 37 E CB 0.036 29.748 29.700 0.021 0.000 0.746 37 E HN 0.260 nan 8.360 nan 0.000 0.466 38 V N 1.765 121.667 119.914 -0.020 0.000 2.323 38 V HA -0.211 3.909 4.120 -0.001 0.000 0.244 38 V C 2.637 178.639 176.094 -0.153 0.000 1.041 38 V CA 1.773 63.985 62.300 -0.146 0.000 1.025 38 V CB -0.659 30.988 31.823 -0.293 0.000 0.656 38 V HN 0.493 nan 8.190 nan 0.000 0.451 39 A N 0.091 122.908 122.820 -0.006 0.000 1.908 39 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 39 A C 2.423 180.142 177.584 0.225 0.000 1.181 39 A CA 2.237 54.402 52.037 0.213 0.000 0.627 39 A CB -0.823 18.364 19.000 0.313 0.000 0.818 39 A HN 0.573 nan 8.150 nan 0.000 0.445 40 A N -0.466 122.412 122.820 0.096 0.000 1.877 40 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 40 A C 2.131 179.736 177.584 0.036 0.000 1.186 40 A CA 1.836 53.909 52.037 0.060 0.000 0.620 40 A CB -0.360 18.655 19.000 0.025 0.000 0.822 40 A HN 0.357 nan 8.150 nan 0.000 0.443 41 K N -0.257 120.154 120.400 0.019 0.000 2.057 41 K HA 0.023 4.342 4.320 -0.001 0.000 0.206 41 K C 1.929 178.533 176.600 0.007 0.000 1.050 41 K CA 1.002 57.290 56.287 0.003 0.000 0.935 41 K CB -0.604 31.889 32.500 -0.012 0.000 0.715 41 K HN 0.553 nan 8.250 nan 0.000 0.439 42 L N 0.532 121.779 121.223 0.040 0.000 2.093 42 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 42 L C 2.406 179.260 176.870 -0.028 0.000 1.085 42 L CA 0.480 55.376 54.840 0.093 0.000 0.755 42 L CB -0.401 41.807 42.059 0.249 0.000 0.904 42 L HN 0.078 nan 8.230 nan 0.000 0.435 43 L N 0.191 121.325 121.223 -0.148 0.000 2.093 43 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 43 L C 2.444 179.206 176.870 -0.181 0.000 1.085 43 L CA 1.707 56.266 54.840 -0.468 0.000 0.755 43 L CB -0.582 41.226 42.059 -0.418 0.000 0.904 43 L HN 0.269 nan 8.230 nan 0.000 0.435 44 E N -0.891 119.265 120.200 -0.073 0.000 2.118 44 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 44 E C 2.034 178.614 176.600 -0.033 0.000 0.992 44 E CA 1.187 57.568 56.400 -0.033 0.000 0.804 44 E CB -0.406 29.288 29.700 -0.012 0.000 0.741 44 E HN 0.600 nan 8.360 nan 0.000 0.458 45 G N 1.004 109.785 108.800 -0.033 0.000 2.421 45 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 45 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 45 G C 1.461 176.353 174.900 -0.013 0.000 1.143 45 G CA 0.635 45.727 45.100 -0.013 0.000 0.784 45 G HN 0.301 nan 8.290 nan 0.000 0.541 46 L N 0.798 121.993 121.223 -0.048 0.000 2.056 46 L HA 0.093 4.432 4.340 -0.001 0.000 0.207 46 L C 2.467 179.332 176.870 -0.009 0.000 1.078 46 L CA 1.230 56.058 54.840 -0.021 0.000 0.749 46 L CB -0.386 41.617 42.059 -0.092 0.000 0.901 46 L HN 0.061 nan 8.230 nan 0.000 0.433 47 I N -0.030 120.513 120.570 -0.046 0.000 2.179 47 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 47 I C 2.324 178.414 176.117 -0.044 0.000 1.088 47 I CA 1.686 62.947 61.300 -0.064 0.000 1.357 47 I CB -1.374 36.590 38.000 -0.060 0.000 1.051 47 I HN 0.386 nan 8.210 nan 0.000 0.409 48 D N 0.897 121.284 120.400 -0.022 0.000 2.123 48 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 48 D C 2.194 178.506 176.300 0.019 0.000 0.992 48 D CA 1.601 55.598 54.000 -0.005 0.000 0.833 48 D CB 0.164 40.965 40.800 0.002 0.000 0.954 48 D HN 0.280 nan 8.370 nan 0.000 0.455 49 A N -0.086 122.752 122.820 0.030 0.000 1.933 49 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 49 A C 2.337 179.975 177.584 0.090 0.000 1.175 49 A CA 1.896 53.969 52.037 0.060 0.000 0.628 49 A CB -1.259 17.775 19.000 0.055 0.000 0.814 49 A HN 0.374 nan 8.150 nan 0.000 0.444 50 G N -0.220 108.614 108.800 0.057 0.000 2.433 50 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 50 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 50 G C 1.791 176.735 174.900 0.074 0.000 1.186 50 G CA 2.164 47.295 45.100 0.052 0.000 0.779 50 G HN 0.704 nan 8.290 nan 0.000 0.543 51 T N -1.018 113.540 114.554 0.008 0.000 2.867 51 T HA -0.012 4.337 4.350 -0.001 0.000 0.268 51 T C 2.314 177.065 174.700 0.085 0.000 1.057 51 T CA 1.132 63.234 62.100 0.004 0.000 1.136 51 T CB -0.208 68.627 68.868 -0.056 0.000 0.874 51 T HN 0.303 nan 8.240 nan 0.000 0.466 52 R N -0.580 119.973 120.500 0.088 0.000 2.066 52 R HA 0.004 4.344 4.340 -0.001 0.000 0.232 52 R C 2.344 178.718 176.300 0.123 0.000 1.131 52 R CA 1.595 57.751 56.100 0.093 0.000 0.955 52 R CB -0.577 29.776 30.300 0.088 0.000 0.851 52 R HN 0.482 nan 8.270 nan 0.000 0.432 53 Y N 0.499 120.825 120.300 0.044 0.000 2.145 53 Y HA -0.249 4.300 4.550 -0.001 0.000 0.286 53 Y C 1.974 177.887 175.900 0.022 0.000 1.145 53 Y CA 1.339 59.451 58.100 0.020 0.000 1.148 53 Y CB -0.545 37.914 38.460 -0.001 0.000 0.981 53 Y HN -0.011 nan 8.280 nan 0.000 0.507 54 F N 0.452 120.299 119.950 -0.172 0.000 2.065 54 F HA -0.303 4.223 4.527 -0.002 0.000 0.298 54 F C 2.509 178.167 175.800 -0.236 0.000 1.112 54 F CA 2.346 60.201 58.000 -0.242 0.000 1.212 54 F CB -0.800 38.114 39.000 -0.142 0.000 0.975 54 F HN 0.019 nan 8.300 nan 0.000 0.476 55 S N 0.406 116.165 115.700 0.098 0.000 2.359 55 S HA -0.209 4.261 4.470 -0.001 0.000 0.224 55 S C 1.959 176.490 174.600 -0.115 0.000 1.035 55 S CA 1.403 59.609 58.200 0.012 0.000 1.018 55 S CB -0.355 62.875 63.200 0.050 0.000 0.876 55 S HN 0.308 nan 8.310 nan 0.000 0.448 56 K N 0.930 121.251 120.400 -0.131 0.000 2.097 56 K HA 0.023 4.342 4.320 -0.001 0.000 0.206 56 K C 2.157 178.621 176.600 -0.226 0.000 1.049 56 K CA 0.771 56.977 56.287 -0.134 0.000 0.933 56 K CB -0.806 31.644 32.500 -0.083 0.000 0.717 56 K HN 0.275 nan 8.250 nan 0.000 0.442 57 V N 1.133 120.800 119.914 -0.413 0.000 2.307 57 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 57 V C 2.515 178.410 176.094 -0.331 0.000 1.045 57 V CA 1.323 63.358 62.300 -0.441 0.000 1.024 57 V CB -0.368 31.047 31.823 -0.680 0.000 0.651 57 V HN -0.032 nan 8.190 nan 0.000 0.449 58 V N -0.242 119.436 119.914 -0.394 0.000 2.343 58 V HA -0.188 3.931 4.120 -0.001 0.000 0.247 58 V C 1.600 177.615 176.094 -0.131 0.000 1.051 58 V CA 1.547 63.668 62.300 -0.298 0.000 1.036 58 V CB -0.459 31.137 31.823 -0.379 0.000 0.654 58 V HN 0.689 nan 8.190 nan 0.000 0.451 62 H N 2.287 121.312 119.070 -0.074 0.000 2.321 62 H HA 0.130 4.685 4.556 -0.001 0.000 0.300 62 H C 1.099 176.414 175.328 -0.023 0.000 1.087 62 H CA 1.911 57.929 56.048 -0.051 0.000 1.319 62 H CB 0.236 29.962 29.762 -0.060 0.000 1.379 62 H HN -0.131 nan 8.280 nan 0.000 0.501 66 S N -0.316 115.356 115.700 -0.047 0.000 2.564 66 S HA 0.500 4.969 4.470 -0.001 0.000 0.231 66 S C 1.890 176.568 174.600 0.129 0.000 1.067 66 S CA 1.211 59.436 58.200 0.041 0.000 0.908 66 S CB 0.031 63.081 63.200 -0.250 0.000 0.809 66 S HN 1.435 nan 8.310 nan 0.000 0.491 67 A N 3.706 126.529 122.820 0.006 0.000 2.019 67 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 67 A C 2.334 179.932 177.584 0.023 0.000 1.164 67 A CA 1.276 53.318 52.037 0.010 0.000 0.644 67 A CB -0.764 18.221 19.000 -0.025 0.000 0.805 67 A HN 0.697 nan 8.150 nan 0.000 0.449 68 R N -1.460 119.036 120.500 -0.007 0.000 2.120 68 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 68 R C 1.227 177.428 176.300 -0.165 0.000 1.123 68 R CA 1.678 57.706 56.100 -0.120 0.000 0.975 68 R CB -0.854 29.307 30.300 -0.232 0.000 0.866 68 R HN 0.420 nan 8.270 nan 0.000 0.446 69 F N 1.773 121.699 119.950 -0.041 0.000 2.699 69 F HA 0.058 4.584 4.527 -0.001 0.000 0.298 69 F C 2.174 177.959 175.800 -0.025 0.000 1.154 69 F CA 1.116 59.098 58.000 -0.030 0.000 1.457 69 F CB 0.083 39.065 39.000 -0.030 0.000 1.106 69 F HN 0.181 nan 8.300 nan 0.000 0.585 70 R N -1.513 119.051 120.500 0.108 0.000 2.532 70 R HA 0.244 4.583 4.340 -0.001 0.000 0.312 70 R C -0.486 175.829 176.300 0.024 0.000 0.923 70 R CA -0.059 56.079 56.100 0.063 0.000 1.115 70 R CB -0.159 30.182 30.300 0.069 0.000 1.703 70 R HN 0.165 nan 8.270 nan 0.000 0.498 71 L N 3.376 124.604 121.223 0.008 0.000 2.322 71 L HA 0.367 4.706 4.340 -0.001 0.000 0.279 71 L C -0.348 176.511 176.870 -0.017 0.000 1.036 71 L CA -1.089 53.749 54.840 -0.004 0.000 0.807 71 L CB 1.653 43.708 42.059 -0.007 0.000 1.226 71 L HN 0.175 nan 8.230 nan 0.000 0.433 72 D N 1.363 121.754 120.400 -0.015 0.000 2.372 72 D HA 0.047 4.686 4.640 -0.001 0.000 0.243 72 D C 1.231 177.518 176.300 -0.023 0.000 1.297 72 D CA -0.010 53.978 54.000 -0.019 0.000 0.958 72 D CB 0.681 41.473 40.800 -0.014 0.000 1.114 72 D HN 0.546 nan 8.370 nan 0.000 0.496 73 G N -1.093 107.693 108.800 -0.024 0.000 2.408 73 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 73 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 73 G C 1.395 176.284 174.900 -0.019 0.000 1.150 73 G CA 0.846 45.931 45.100 -0.025 0.000 0.776 73 G HN 0.570 nan 8.290 nan 0.000 0.542 74 E N 0.899 121.091 120.200 -0.015 0.000 2.060 74 E HA 0.007 4.356 4.350 -0.001 0.000 0.189 74 E C 2.339 178.933 176.600 -0.010 0.000 0.974 74 E CA 1.011 57.404 56.400 -0.011 0.000 0.808 74 E CB -0.329 29.366 29.700 -0.009 0.000 0.768 74 E HN 0.520 nan 8.360 nan 0.000 0.453 75 E N -0.056 120.138 120.200 -0.009 0.000 2.086 75 E HA -0.241 4.109 4.350 -0.001 0.000 0.200 75 E C 2.036 178.630 176.600 -0.010 0.000 1.012 75 E CA 1.400 57.795 56.400 -0.008 0.000 0.812 75 E CB -0.245 29.451 29.700 -0.007 0.000 0.743 75 E HN 0.185 nan 8.360 nan 0.000 0.453 76 L N 0.973 122.187 121.223 -0.015 0.000 2.056 76 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 76 L C 2.390 179.250 176.870 -0.017 0.000 1.078 76 L CA 1.605 56.434 54.840 -0.019 0.000 0.749 76 L CB -0.241 41.801 42.059 -0.028 0.000 0.901 76 L HN -0.054 nan 8.230 nan 0.000 0.433 77 R N -0.709 119.782 120.500 -0.015 0.000 2.081 77 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 77 R C 2.102 178.397 176.300 -0.008 0.000 1.131 77 R CA 1.546 57.639 56.100 -0.012 0.000 0.960 77 R CB -0.103 30.190 30.300 -0.011 0.000 0.856 77 R HN 0.428 nan 8.270 nan 0.000 0.436 78 E N 0.654 120.850 120.200 -0.007 0.000 2.047 78 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 78 E C 2.044 178.642 176.600 -0.003 0.000 0.987 78 E CA 0.898 57.296 56.400 -0.004 0.000 0.799 78 E CB -0.328 29.370 29.700 -0.003 0.000 0.752 78 E HN 0.237 nan 8.360 nan 0.000 0.449 79 L N 1.429 122.649 121.223 -0.005 0.000 2.012 79 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 79 L C 2.293 179.160 176.870 -0.006 0.000 1.073 79 L CA 2.008 56.845 54.840 -0.005 0.000 0.748 79 L CB -0.948 41.106 42.059 -0.008 0.000 0.891 79 L HN 0.039 nan 8.230 nan 0.000 0.431 80 T N -0.723 113.825 114.554 -0.010 0.000 2.699 80 T HA -0.281 4.068 4.350 -0.001 0.000 0.268 80 T C 1.754 176.452 174.700 -0.003 0.000 1.036 80 T CA 1.840 63.934 62.100 -0.010 0.000 1.147 80 T CB -0.275 68.586 68.868 -0.013 0.000 0.862 80 T HN 0.530 nan 8.240 nan 0.000 0.446 81 E N 0.170 120.370 120.200 -0.001 0.000 2.072 81 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 81 E C 2.221 178.826 176.600 0.008 0.000 0.985 81 E CA 1.330 57.733 56.400 0.004 0.000 0.801 81 E CB -0.063 29.639 29.700 0.004 0.000 0.750 81 E HN 0.378 nan 8.360 nan 0.000 0.452 82 T N 1.422 115.979 114.554 0.006 0.000 2.708 82 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 82 T C 1.873 176.579 174.700 0.011 0.000 1.037 82 T CA 1.223 63.329 62.100 0.009 0.000 1.146 82 T CB -0.173 68.699 68.868 0.006 0.000 0.865 82 T HN 0.148 nan 8.240 nan 0.000 0.435 83 L N 0.698 121.924 121.223 0.006 0.000 2.056 83 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 83 L C 2.563 179.439 176.870 0.011 0.000 1.078 83 L CA 1.447 56.289 54.840 0.003 0.000 0.749 83 L CB -0.584 41.470 42.059 -0.008 0.000 0.901 83 L HN 0.240 nan 8.230 nan 0.000 0.433 84 D N 0.209 120.617 120.400 0.013 0.000 2.092 84 D HA -0.195 4.444 4.640 -0.001 0.000 0.193 84 D C 2.323 178.648 176.300 0.042 0.000 0.994 84 D CA 1.492 55.508 54.000 0.026 0.000 0.828 84 D CB 0.119 40.931 40.800 0.021 0.000 0.963 84 D HN 0.070 nan 8.370 nan 0.000 0.450 85 R N -0.201 120.319 120.500 0.034 0.000 2.081 85 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 85 R C 2.533 178.862 176.300 0.049 0.000 1.131 85 R CA 1.292 57.415 56.100 0.038 0.000 0.960 85 R CB -0.487 29.829 30.300 0.027 0.000 0.856 85 R HN 0.104 nan 8.270 nan 0.000 0.436 86 S N 0.548 116.274 115.700 0.044 0.000 2.368 86 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 86 S C 2.021 176.669 174.600 0.079 0.000 1.029 86 S CA 1.090 59.320 58.200 0.050 0.000 0.988 86 S CB -0.059 63.161 63.200 0.034 0.000 0.838 86 S HN 0.274 nan 8.310 nan 0.000 0.462 87 R N 0.570 121.118 120.500 0.079 0.000 2.083 87 R HA -0.045 4.294 4.340 -0.001 0.000 0.237 87 R C 2.579 179.028 176.300 0.248 0.000 1.137 87 R CA 1.505 57.684 56.100 0.132 0.000 0.951 87 R CB -0.264 30.075 30.300 0.066 0.000 0.851 87 R HN 0.369 nan 8.270 nan 0.000 0.434 88 R N 0.203 120.812 120.500 0.183 0.000 2.091 88 R HA -0.165 4.175 4.340 -0.001 0.000 0.238 88 R C 2.383 178.764 176.300 0.135 0.000 1.136 88 R CA 1.416 57.621 56.100 0.175 0.000 0.959 88 R CB -0.569 29.792 30.300 0.101 0.000 0.856 88 R HN 0.220 nan 8.270 nan 0.000 0.437 89 L N 0.873 122.158 121.223 0.103 0.000 2.042 89 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 89 L C 2.298 179.229 176.870 0.102 0.000 1.076 89 L CA 1.934 56.820 54.840 0.078 0.000 0.749 89 L CB -0.621 41.475 42.059 0.061 0.000 0.893 89 L HN 0.137 nan 8.230 nan 0.000 0.432 90 A N -1.919 120.997 122.820 0.160 0.000 1.972 90 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 90 A C 2.315 180.012 177.584 0.189 0.000 1.169 90 A CA 1.771 53.929 52.037 0.201 0.000 0.635 90 A CB -1.016 18.142 19.000 0.264 0.000 0.810 90 A HN 0.728 nan 8.150 nan 0.000 0.446 91 H N -0.972 118.104 119.070 0.010 0.000 2.389 91 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 91 H C 1.872 177.068 175.328 -0.220 0.000 1.081 91 H CA 1.019 56.838 56.048 -0.382 0.000 1.345 91 H CB 0.242 29.809 29.762 -0.326 0.000 1.393 91 H HN 0.387 nan 8.280 nan 0.000 0.520 92 E N 0.225 120.424 120.200 -0.003 0.000 2.106 92 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 92 E C 2.405 178.981 176.600 -0.039 0.000 0.984 92 E CA 0.715 57.075 56.400 -0.068 0.000 0.806 92 E CB -0.093 29.583 29.700 -0.040 0.000 0.750 92 E HN 0.387 nan 8.360 nan 0.000 0.458 93 S N 1.333 117.036 115.700 0.004 0.000 2.368 93 S HA -0.129 4.341 4.470 -0.001 0.000 0.224 93 S C 1.936 176.538 174.600 0.003 0.000 1.029 93 S CA 0.696 58.904 58.200 0.013 0.000 0.988 93 S CB -0.241 62.983 63.200 0.041 0.000 0.838 93 S HN 0.141 nan 8.310 nan 0.000 0.462 94 L N 2.161 123.386 121.223 0.004 0.000 1.989 94 L HA -0.055 4.284 4.340 -0.001 0.000 0.211 94 L C 1.934 178.772 176.870 -0.054 0.000 1.071 94 L CA 1.673 56.516 54.840 0.005 0.000 0.749 94 L CB -0.706 41.339 42.059 -0.023 0.000 0.890 94 L HN 0.271 nan 8.230 nan 0.000 0.431 95 I N -1.116 119.380 120.570 -0.123 0.000 2.163 95 I HA -0.335 3.835 4.170 -0.001 0.000 0.243 95 I C 2.716 178.590 176.117 -0.404 0.000 1.085 95 I CA 1.640 62.745 61.300 -0.325 0.000 1.347 95 I CB -0.592 37.217 38.000 -0.318 0.000 1.044 95 I HN 0.399 nan 8.210 nan 0.000 0.408 96 S N 0.164 115.760 115.700 -0.172 0.000 2.359 96 S HA -0.208 4.262 4.470 -0.001 0.000 0.224 96 S C 2.251 176.845 174.600 -0.011 0.000 1.035 96 S CA 2.111 60.276 58.200 -0.057 0.000 1.018 96 S CB -0.242 62.955 63.200 -0.006 0.000 0.876 96 S HN 0.427 nan 8.310 nan 0.000 0.448 97 S N 1.504 117.203 115.700 -0.002 0.000 2.370 97 S HA -0.108 4.361 4.470 -0.001 0.000 0.226 97 S C 1.715 176.374 174.600 0.098 0.000 1.033 97 S CA 1.422 59.655 58.200 0.054 0.000 1.011 97 S CB -0.638 62.592 63.200 0.051 0.000 0.852 97 S HN 0.503 nan 8.310 nan 0.000 0.457 98 L N 1.582 122.816 121.223 0.019 0.000 2.005 98 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 98 L C 1.993 178.928 176.870 0.109 0.000 1.072 98 L CA 1.925 56.785 54.840 0.034 0.000 0.744 98 L CB -0.912 41.034 42.059 -0.188 0.000 0.895 98 L HN 0.385 nan 8.230 nan 0.000 0.433 99 H N -1.958 117.111 119.070 -0.001 0.000 2.353 99 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 99 H C 2.205 177.556 175.328 0.037 0.000 1.090 99 H CA 1.203 57.240 56.048 -0.018 0.000 1.327 99 H CB -0.004 29.730 29.762 -0.047 0.000 1.383 99 H HN 0.246 nan 8.280 nan 0.000 0.508 100 V N 0.799 120.831 119.914 0.197 0.000 2.295 100 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 100 V C 2.124 178.340 176.094 0.203 0.000 1.049 100 V CA 1.824 64.222 62.300 0.163 0.000 1.024 100 V CB -0.608 31.293 31.823 0.130 0.000 0.648 100 V HN 0.329 nan 8.190 nan 0.000 0.447 101 F N 1.701 121.713 119.950 0.104 0.000 2.102 101 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 101 F C 2.332 178.234 175.800 0.169 0.000 1.105 101 F CA 2.050 60.131 58.000 0.135 0.000 1.239 101 F CB -0.421 38.651 39.000 0.120 0.000 0.991 101 F HN 0.164 nan 8.300 nan 0.000 0.474 102 N N 0.549 119.263 118.700 0.023 0.000 2.188 102 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 102 N C 2.011 177.468 175.510 -0.089 0.000 1.018 102 N CA 1.084 54.078 53.050 -0.095 0.000 0.858 102 N CB -0.374 38.137 38.487 0.040 0.000 0.989 102 N HN 0.369 nan 8.380 nan 0.000 0.426 103 R N -0.357 120.134 120.500 -0.014 0.000 2.091 103 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 103 R C 2.023 178.300 176.300 -0.038 0.000 1.136 103 R CA 1.209 57.297 56.100 -0.021 0.000 0.959 103 R CB -0.496 29.811 30.300 0.011 0.000 0.856 103 R HN 0.320 nan 8.270 nan 0.000 0.437 104 Y N 1.979 122.210 120.300 -0.115 0.000 2.114 104 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 104 Y C 2.153 177.966 175.900 -0.144 0.000 1.143 104 Y CA 1.991 60.023 58.100 -0.114 0.000 1.135 104 Y CB -0.254 38.159 38.460 -0.079 0.000 0.980 104 Y HN 0.068 nan 8.280 nan 0.000 0.499 105 I N -2.793 117.656 120.570 -0.202 0.000 2.439 105 I HA -0.111 4.058 4.170 -0.001 0.000 0.251 105 I C 1.848 177.893 176.117 -0.120 0.000 1.139 105 I CA 1.209 62.421 61.300 -0.147 0.000 1.438 105 I CB -0.888 36.959 38.000 -0.254 0.000 1.085 105 I HN 0.032 nan 8.210 nan 0.000 0.427 106 V N 1.641 121.468 119.914 -0.145 0.000 2.358 106 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 106 V C 2.772 178.765 176.094 -0.168 0.000 1.047 106 V CA 2.292 64.525 62.300 -0.111 0.000 1.035 106 V CB -0.834 30.941 31.823 -0.081 0.000 0.658 106 V HN 0.488 nan 8.190 nan 0.000 0.452 107 K N -0.218 120.045 120.400 -0.229 0.000 2.032 107 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 107 K C 2.068 178.445 176.600 -0.371 0.000 1.048 107 K CA 1.749 57.875 56.287 -0.268 0.000 0.927 107 K CB 0.001 32.327 32.500 -0.290 0.000 0.712 107 K HN 0.398 nan 8.250 nan 0.000 0.441 108 E N -1.023 118.837 120.200 -0.567 0.000 2.307 108 E HA -0.035 4.314 4.350 -0.001 0.000 0.195 108 E C 0.473 176.423 176.600 -1.082 0.000 0.975 108 E CA 0.756 56.638 56.400 -0.864 0.000 0.878 108 E CB 0.437 29.423 29.700 -1.190 0.000 0.845 108 E HN 0.416 nan 8.360 nan 0.000 0.488 109 Y N -0.843 119.368 120.300 -0.149 0.000 2.738 109 Y HA 0.342 4.891 4.550 -0.001 0.000 0.249 109 Y C 1.759 177.623 175.900 -0.059 0.000 1.153 109 Y CA -0.169 57.889 58.100 -0.071 0.000 1.165 109 Y CB 0.478 38.913 38.460 -0.041 0.000 1.235 109 Y HN -0.025 nan 8.280 nan 0.000 0.559 110 G N 0.368 109.147 108.800 -0.035 0.000 2.469 110 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 110 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 110 G C 1.525 176.428 174.900 0.004 0.000 1.136 110 G CA 1.650 46.737 45.100 -0.023 0.000 0.759 110 G HN 0.343 nan 8.290 nan 0.000 0.562 111 E N 0.572 120.773 120.200 0.002 0.000 2.046 111 E HA -0.035 4.314 4.350 -0.001 0.000 0.190 111 E C 2.509 179.131 176.600 0.036 0.000 0.982 111 E CA 1.378 57.786 56.400 0.012 0.000 0.800 111 E CB -0.423 29.278 29.700 0.003 0.000 0.756 111 E HN 0.706 nan 8.360 nan 0.000 0.449 112 E N 0.755 120.996 120.200 0.067 0.000 2.085 112 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 112 E C 2.186 178.825 176.600 0.064 0.000 0.994 112 E CA 1.032 57.479 56.400 0.078 0.000 0.801 112 E CB -0.382 29.395 29.700 0.129 0.000 0.743 112 E HN 0.293 nan 8.360 nan 0.000 0.453 113 L N 0.569 121.835 121.223 0.071 0.000 2.017 113 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 113 L C 2.520 179.415 176.870 0.041 0.000 1.073 113 L CA 1.414 56.288 54.840 0.058 0.000 0.745 113 L CB -0.392 41.701 42.059 0.057 0.000 0.894 113 L HN 0.075 nan 8.230 nan 0.000 0.432 114 K N 0.480 120.898 120.400 0.031 0.000 2.026 114 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 114 K C 1.944 178.557 176.600 0.022 0.000 1.048 114 K CA 1.636 57.937 56.287 0.022 0.000 0.929 114 K CB -0.016 32.492 32.500 0.014 0.000 0.713 114 K HN 0.299 nan 8.250 nan 0.000 0.439 115 E N -0.335 119.879 120.200 0.023 0.000 2.160 115 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 115 E C 1.589 178.202 176.600 0.022 0.000 0.991 115 E CA 1.074 57.486 56.400 0.021 0.000 0.810 115 E CB -0.064 29.649 29.700 0.021 0.000 0.742 115 E HN 0.427 nan 8.360 nan 0.000 0.466 116 A N -0.097 122.739 122.820 0.028 0.000 2.238 116 A HA 0.264 4.583 4.320 -0.001 0.000 0.208 116 A C 1.691 179.292 177.584 0.029 0.000 1.177 116 A CA 0.797 52.851 52.037 0.028 0.000 0.804 116 A CB -0.131 18.889 19.000 0.033 0.000 0.823 116 A HN 0.335 nan 8.150 nan 0.000 0.482 117 G N -0.326 108.491 108.800 0.028 0.000 2.157 117 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.248 117 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.248 117 G C 0.375 175.295 174.900 0.032 0.000 0.979 117 G CA 0.319 45.435 45.100 0.027 0.000 0.650 117 G HN 1.369 nan 8.290 nan 0.000 0.529 118 I N -1.639 118.955 120.570 0.039 0.000 2.998 118 I HA 0.593 4.763 4.170 -0.001 0.000 0.338 118 I C 0.223 176.368 176.117 0.046 0.000 1.413 118 I CA -0.807 60.522 61.300 0.048 0.000 0.880 118 I CB 0.621 38.662 38.000 0.067 0.000 2.051 118 I HN 0.158 nan 8.210 nan 0.000 0.561 119 E N 2.079 122.300 120.200 0.034 0.000 2.437 119 E HA 0.252 4.601 4.350 -0.001 0.000 0.263 119 E C 1.404 178.022 176.600 0.030 0.000 1.030 119 E CA 1.216 57.632 56.400 0.027 0.000 0.934 119 E CB 0.587 30.297 29.700 0.017 0.000 0.943 119 E HN 0.765 nan 8.360 nan 0.000 0.444 120 G N 2.306 111.119 108.800 0.022 0.000 2.234 120 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 120 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 120 G C 0.720 175.645 174.900 0.042 0.000 0.987 120 G CA 0.342 45.456 45.100 0.024 0.000 0.625 120 G HN 1.567 nan 8.290 nan 0.000 0.532 121 G N -0.745 108.091 108.800 0.060 0.000 2.408 121 G HA2 0.043 4.002 3.960 -0.001 0.000 0.204 121 G HA3 0.043 4.002 3.960 -0.001 0.000 0.204 121 G C 0.757 175.752 174.900 0.158 0.000 1.186 121 G CA 0.276 45.430 45.100 0.090 0.000 1.139 121 G HN 1.205 nan 8.290 nan 0.000 0.563 122 I N 0.066 120.782 120.570 0.245 0.000 3.059 122 I HA 0.375 4.544 4.170 -0.001 0.000 0.270 122 I C 0.723 176.960 176.117 0.199 0.000 1.238 122 I CA 0.141 61.634 61.300 0.322 0.000 1.478 122 I CB -0.123 38.192 38.000 0.525 0.000 1.097 122 I HN 0.291 nan 8.210 nan 0.000 0.455 123 F N 2.048 121.911 119.950 -0.146 0.000 2.410 123 F HA 0.383 4.909 4.527 -0.002 0.000 0.349 123 F C -1.827 173.878 175.800 -0.159 0.000 1.117 123 F CA -2.757 55.001 58.000 -0.404 0.000 1.104 123 F CB 0.879 39.585 39.000 -0.489 0.000 1.122 123 F HN -0.140 nan 8.300 nan 0.000 0.483 124 P HA -0.027 nan 4.420 nan 0.000 0.223 124 P C -0.281 176.857 177.300 -0.270 0.000 1.151 124 P CA 1.043 63.957 63.100 -0.310 0.000 0.787 124 P CB -0.145 31.407 31.700 -0.247 0.000 0.788 125 K N -0.318 119.824 120.400 -0.431 0.000 2.218 125 K HA 0.525 4.844 4.320 -0.001 0.000 0.276 125 K C -1.320 175.347 176.600 0.112 0.000 1.022 125 K CA -0.791 55.461 56.287 -0.060 0.000 0.946 125 K CB -1.061 31.512 32.500 0.122 0.000 1.000 125 K HN -0.009 nan 8.250 nan 0.000 0.468 126 P HA 0.047 nan 4.420 nan 0.000 0.213 126 P C 1.733 179.083 177.300 0.083 0.000 1.156 126 P CA 1.788 64.931 63.100 0.072 0.000 0.884 126 P CB -0.192 nan 31.700 nan 0.000 0.774 127 E N -0.488 119.756 120.200 0.073 0.000 2.085 127 E HA 0.062 4.411 4.350 -0.001 0.000 0.194 127 E C 1.895 178.552 176.600 0.095 0.000 0.994 127 E CA 1.895 58.335 56.400 0.067 0.000 0.801 127 E CB -1.200 28.532 29.700 0.054 0.000 0.743 127 E HN 0.564 nan 8.360 nan 0.000 0.453 128 A N 1.166 124.085 122.820 0.166 0.000 2.460 128 A HA 0.141 4.460 4.320 -0.001 0.000 0.258 128 A C 1.642 179.371 177.584 0.242 0.000 1.300 128 A CA 0.686 52.847 52.037 0.207 0.000 0.913 128 A CB -0.366 18.771 19.000 0.229 0.000 1.031 128 A HN 0.477 nan 8.150 nan 0.000 0.512 129 N N 0.169 118.962 118.700 0.156 0.000 2.573 129 N HA -0.129 4.610 4.740 -0.001 0.000 0.187 129 N C 0.847 176.307 175.510 -0.083 0.000 1.107 129 N CA 0.578 53.516 53.050 -0.185 0.000 0.918 129 N CB -0.124 38.289 38.487 -0.125 0.000 0.966 129 N HN 0.316 nan 8.380 nan 0.000 0.448 130 R N 0.027 120.524 120.500 -0.005 0.000 2.334 130 R HA 0.123 4.462 4.340 -0.001 0.000 0.212 130 R C -0.265 176.044 176.300 0.015 0.000 0.897 130 R CA -0.194 55.922 56.100 0.027 0.000 1.056 130 R CB -0.475 29.820 30.300 -0.010 0.000 1.046 130 R HN 0.234 nan 8.270 nan 0.000 0.513 131 D N 1.814 122.233 120.400 0.031 0.000 2.352 131 D HA 0.068 4.707 4.640 -0.001 0.000 0.245 131 D C 0.980 177.319 176.300 0.066 0.000 1.224 131 D CA -0.037 53.999 54.000 0.060 0.000 0.879 131 D CB 0.831 41.697 40.800 0.111 0.000 1.057 131 D HN -0.143 nan 8.370 nan 0.000 0.491 132 R N 3.381 123.893 120.500 0.020 0.000 2.112 132 R HA -0.175 4.164 4.340 -0.001 0.000 0.242 132 R C 1.965 178.421 176.300 0.261 0.000 1.137 132 R CA 1.313 57.415 56.100 0.004 0.000 0.944 132 R CB -0.401 29.816 30.300 -0.139 0.000 0.857 132 R HN 0.597 nan 8.270 nan 0.000 0.435 133 I N 0.451 121.146 120.570 0.209 0.000 2.252 133 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 133 I C 2.697 178.946 176.117 0.220 0.000 1.102 133 I CA 1.139 62.568 61.300 0.216 0.000 1.385 133 I CB -0.533 37.560 38.000 0.155 0.000 1.064 133 I HN 0.117 nan 8.210 nan 0.000 0.414 134 A N 1.295 124.250 122.820 0.226 0.000 1.933 134 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 134 A C 2.325 180.181 177.584 0.452 0.000 1.175 134 A CA 1.473 53.690 52.037 0.299 0.000 0.628 134 A CB -0.807 18.376 19.000 0.304 0.000 0.814 134 A HN 0.377 nan 8.150 nan 0.000 0.444 135 I N -0.269 120.533 120.570 0.387 0.000 2.226 135 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 135 I C 2.970 179.359 176.117 0.452 0.000 1.100 135 I CA 1.080 62.632 61.300 0.420 0.000 1.374 135 I CB -0.319 37.736 38.000 0.090 0.000 1.057 135 I HN 0.358 nan 8.210 nan 0.000 0.413 136 A N 0.391 123.371 122.820 0.266 0.000 1.902 136 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 136 A C 1.959 179.678 177.584 0.224 0.000 1.181 136 A CA 2.065 54.198 52.037 0.159 0.000 0.623 136 A CB -0.566 18.455 19.000 0.035 0.000 0.818 136 A HN 0.353 nan 8.150 nan 0.000 0.443 137 D N -1.498 119.047 120.400 0.241 0.000 2.117 137 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 137 D C 1.586 178.015 176.300 0.215 0.000 0.982 137 D CA 1.339 55.458 54.000 0.198 0.000 0.828 137 D CB -0.464 40.443 40.800 0.178 0.000 0.967 137 D HN 0.782 nan 8.370 nan 0.000 0.464 138 W N 2.202 123.589 121.300 0.145 0.000 2.358 138 W HA -0.127 4.533 4.660 -0.001 0.000 0.303 138 W C 2.295 178.880 176.519 0.111 0.000 1.208 138 W CA 2.268 59.687 57.345 0.124 0.000 1.274 138 W CB -0.375 29.244 29.460 0.264 0.000 1.138 138 W HN -0.055 nan 8.180 nan 0.000 0.515 139 A N 0.974 123.731 122.820 -0.104 0.000 1.902 139 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 139 A C 2.268 179.682 177.584 -0.283 0.000 1.181 139 A CA 2.033 53.798 52.037 -0.453 0.000 0.623 139 A CB -1.712 17.256 19.000 -0.054 0.000 0.818 139 A HN 0.466 nan 8.150 nan 0.000 0.443 140 G N -0.560 108.210 108.800 -0.051 0.000 2.440 140 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 140 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 140 G C 1.497 176.344 174.900 -0.089 0.000 1.154 140 G CA 1.154 46.267 45.100 0.022 0.000 0.767 140 G HN 0.667 nan 8.290 nan 0.000 0.552 141 E N -0.438 119.684 120.200 -0.129 0.000 2.047 141 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 141 E C 2.410 178.873 176.600 -0.229 0.000 0.987 141 E CA 0.746 57.067 56.400 -0.132 0.000 0.799 141 E CB -0.186 29.465 29.700 -0.081 0.000 0.752 141 E HN 0.291 nan 8.360 nan 0.000 0.449 142 L N 0.927 121.893 121.223 -0.428 0.000 1.994 142 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 142 L C 2.173 178.790 176.870 -0.423 0.000 1.071 142 L CA 1.638 56.173 54.840 -0.507 0.000 0.745 142 L CB -0.446 41.112 42.059 -0.835 0.000 0.892 142 L HN 0.225 nan 8.230 nan 0.000 0.431 143 L N -1.581 119.398 121.223 -0.407 0.000 2.056 143 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 143 L C 2.336 179.036 176.870 -0.284 0.000 1.078 143 L CA 1.582 56.198 54.840 -0.373 0.000 0.749 143 L CB -1.179 40.606 42.059 -0.457 0.000 0.901 143 L HN 0.253 nan 8.230 nan 0.000 0.433 144 T N -0.064 114.355 114.554 -0.226 0.000 2.720 144 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 144 T C 1.860 176.533 174.700 -0.045 0.000 1.037 144 T CA 1.458 63.491 62.100 -0.113 0.000 1.144 144 T CB -0.565 68.269 68.868 -0.056 0.000 0.864 144 T HN 0.573 nan 8.240 nan 0.000 0.444 145 G N 1.170 109.919 108.800 -0.086 0.000 2.421 145 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.216 145 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.216 145 G C 1.538 176.407 174.900 -0.051 0.000 1.171 145 G CA 0.494 45.559 45.100 -0.058 0.000 0.775 145 G HN 0.491 nan 8.290 nan 0.000 0.543 146 I N -0.832 119.678 120.570 -0.101 0.000 2.179 146 I HA -0.169 4.000 4.170 -0.001 0.000 0.242 146 I C 2.453 178.555 176.117 -0.025 0.000 1.088 146 I CA 1.191 62.449 61.300 -0.071 0.000 1.357 146 I CB -0.295 37.617 38.000 -0.146 0.000 1.051 146 I HN 0.206 nan 8.210 nan 0.000 0.409 147 Y N 1.847 122.061 120.300 -0.143 0.000 2.145 147 Y HA -0.256 4.293 4.550 -0.002 0.000 0.286 147 Y C 2.440 178.287 175.900 -0.088 0.000 1.145 147 Y CA 1.759 59.783 58.100 -0.127 0.000 1.148 147 Y CB -0.185 38.175 38.460 -0.167 0.000 0.981 147 Y HN 0.164 nan 8.280 nan 0.000 0.507 148 E N -0.494 119.714 120.200 0.012 0.000 2.204 148 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 148 E C 1.208 177.755 176.600 -0.087 0.000 0.989 148 E CA 0.832 57.208 56.400 -0.040 0.000 0.824 148 E CB -0.125 29.589 29.700 0.022 0.000 0.756 148 E HN 0.553 nan 8.360 nan 0.000 0.477 149 N N 1.551 120.209 118.700 -0.069 0.000 2.270 149 N HA -0.004 4.735 4.740 -0.001 0.000 0.198 149 N C -0.109 175.366 175.510 -0.058 0.000 1.117 149 N CA -0.065 52.958 53.050 -0.045 0.000 0.845 149 N CB 0.274 38.760 38.487 -0.003 0.000 0.980 149 N HN 0.210 nan 8.380 nan 0.000 0.486 150 R N 2.105 122.521 120.500 -0.141 0.000 2.583 150 R HA -0.039 4.300 4.340 -0.001 0.000 0.274 150 R C 0.451 176.670 176.300 -0.134 0.000 0.998 150 R CA -0.153 55.853 56.100 -0.156 0.000 1.081 150 R CB -0.124 29.979 30.300 -0.329 0.000 0.940 150 R HN 0.196 nan 8.270 nan 0.000 0.413 151 H N 2.686 121.707 119.070 -0.083 0.000 2.771 151 H HA 0.162 4.717 4.556 -0.001 0.000 0.364 151 H C -0.455 174.832 175.328 -0.068 0.000 1.133 151 H CA -0.274 55.737 56.048 -0.061 0.000 1.423 151 H CB 0.667 30.404 29.762 -0.042 0.000 1.425 151 H HN 0.567 nan 8.280 nan 0.000 0.606 152 R N 0.000 120.465 120.500 -0.059 0.000 2.786 152 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 152 R CA 0.000 56.045 56.100 -0.092 0.000 0.921 152 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535