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 2xda_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA 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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 3.248 123.615 120.400 -0.056 0.000 2.276 2 K HA 0.638 4.963 4.320 0.007 0.000 0.285 2 K C -1.142 175.464 176.600 0.011 0.000 1.062 2 K CA -0.043 56.197 56.287 -0.078 0.000 0.918 2 K CB 0.738 33.106 32.500 -0.221 0.000 1.055 2 K HN 0.693 nan 8.250 nan 0.000 0.477 3 I N 4.730 125.300 120.570 0.000 0.000 2.389 3 I HA 0.168 4.342 4.170 0.007 0.000 0.288 3 I C -0.356 175.763 176.117 0.003 0.000 0.999 3 I CA -1.184 60.129 61.300 0.022 0.000 1.129 3 I CB 1.493 39.491 38.000 -0.003 0.000 1.288 3 I HN 0.218 nan 8.210 nan 0.000 0.444 4 L N 8.663 129.922 121.223 0.060 0.000 2.276 4 L HA 0.457 4.801 4.340 0.007 0.000 0.286 4 L C -0.553 176.312 176.870 -0.009 0.000 1.061 4 L CA -0.158 54.692 54.840 0.016 0.000 0.807 4 L CB 1.399 43.422 42.059 -0.059 0.000 1.177 4 L HN 0.307 nan 8.230 nan 0.000 0.429 5 V N 7.328 127.223 119.914 -0.031 0.000 2.328 5 V HA 0.417 4.541 4.120 0.007 0.000 0.278 5 V C 0.224 176.414 176.094 0.160 0.000 1.021 5 V CA -0.396 61.947 62.300 0.072 0.000 0.838 5 V CB 0.950 32.821 31.823 0.080 0.000 0.999 5 V HN 0.597 nan 8.190 nan 0.000 0.447 6 I N 5.026 125.705 120.570 0.182 0.000 2.336 6 I HA 0.435 4.609 4.170 0.007 0.000 0.292 6 I C -0.270 175.966 176.117 0.199 0.000 0.991 6 I CA -0.417 61.020 61.300 0.228 0.000 1.227 6 I CB 1.547 39.678 38.000 0.217 0.000 1.366 6 I HN 0.477 nan 8.210 nan 0.000 0.466 7 Q N 5.244 125.137 119.800 0.156 0.000 2.333 7 Q HA 0.447 4.791 4.340 0.007 0.000 0.268 7 Q C 0.118 176.138 176.000 0.034 0.000 1.007 7 Q CA -0.414 55.458 55.803 0.115 0.000 0.810 7 Q CB 2.524 31.330 28.738 0.112 0.000 1.264 7 Q HN 0.850 nan 8.270 nan 0.000 0.452 8 G N 2.863 111.679 108.800 0.027 0.000 2.531 8 G HA2 0.426 4.391 3.960 0.007 0.000 0.253 8 G HA3 0.426 4.391 3.960 0.007 0.000 0.253 8 G C -2.355 172.461 174.900 -0.139 0.000 1.439 8 G CA -1.053 44.031 45.100 -0.027 0.000 1.056 8 G HN 0.357 nan 8.290 nan 0.000 0.555 9 P HA 0.041 nan 4.420 nan 0.000 0.265 9 P C -0.197 176.955 177.300 -0.246 0.000 1.193 9 P CA 0.281 63.174 63.100 -0.346 0.000 0.765 9 P CB 0.775 32.059 31.700 -0.694 0.000 0.823 10 N N 0.295 118.888 118.700 -0.179 0.000 2.967 10 N HA -0.150 4.594 4.740 0.007 0.000 0.218 10 N C 1.038 176.457 175.510 -0.153 0.000 0.870 10 N CA 0.640 53.597 53.050 -0.155 0.000 1.030 10 N CB -1.440 36.946 38.487 -0.169 0.000 1.027 10 N HN 0.348 nan 8.380 nan 0.000 0.603 11 L N 2.419 123.560 121.223 -0.138 0.000 2.131 11 L HA -0.100 4.244 4.340 0.007 0.000 0.210 11 L C 2.237 179.043 176.870 -0.106 0.000 1.092 11 L CA 2.049 56.817 54.840 -0.120 0.000 0.759 11 L CB -1.078 40.940 42.059 -0.069 0.000 0.903 11 L HN 0.439 nan 8.230 nan 0.000 0.435 12 N N -0.784 117.864 118.700 -0.088 0.000 2.443 12 N HA -0.225 4.519 4.740 0.007 0.000 0.184 12 N C 1.346 176.848 175.510 -0.015 0.000 1.037 12 N CA 0.954 53.967 53.050 -0.062 0.000 0.896 12 N CB -0.251 38.200 38.487 -0.059 0.000 0.959 12 N HN 0.263 nan 8.380 nan 0.000 0.442 13 M N 0.154 119.739 119.600 -0.025 0.000 2.561 13 M HA 0.194 4.678 4.480 0.007 0.000 0.238 13 M C 0.129 176.466 176.300 0.060 0.000 1.131 13 M CA -0.550 54.773 55.300 0.039 0.000 1.046 13 M CB -0.701 31.886 32.600 -0.021 0.000 1.532 13 M HN 0.092 nan 8.290 nan 0.000 0.497 14 L N 1.113 122.319 121.223 -0.028 0.000 2.525 14 L HA 0.278 4.622 4.340 0.007 0.000 0.278 14 L C 1.298 178.080 176.870 -0.146 0.000 1.218 14 L CA 1.576 56.366 54.840 -0.083 0.000 0.878 14 L CB 0.167 42.160 42.059 -0.110 0.000 1.127 14 L HN 0.689 nan 8.230 nan 0.000 0.492 15 G N 2.825 111.534 108.800 -0.151 0.000 2.253 15 G HA2 -0.307 3.658 3.960 0.007 0.000 0.251 15 G HA3 -0.307 3.658 3.960 0.007 0.000 0.251 15 G C 1.078 175.764 174.900 -0.357 0.000 0.998 15 G CA 0.499 45.433 45.100 -0.276 0.000 0.621 15 G HN 0.774 nan 8.290 nan 0.000 0.524 16 H N -0.293 118.765 119.070 -0.020 0.000 2.604 16 H HA 0.254 4.815 4.556 0.007 0.000 0.273 16 H C 1.209 176.535 175.328 -0.003 0.000 0.971 16 H CA 0.823 56.861 56.048 -0.016 0.000 1.249 16 H CB 0.570 30.314 29.762 -0.029 0.000 1.449 16 H HN 0.251 nan 8.280 nan 0.000 0.512 17 R N 1.013 121.572 120.500 0.099 0.000 2.744 17 R HA 0.116 4.461 4.340 0.007 0.000 0.279 17 R C -0.574 175.786 176.300 0.100 0.000 0.977 17 R CA -0.761 55.386 56.100 0.079 0.000 0.906 17 R CB 1.245 31.581 30.300 0.061 0.000 1.197 17 R HN 0.060 nan 8.270 nan 0.000 0.463 18 D N 2.024 122.486 120.400 0.103 0.000 2.740 18 D HA -0.117 4.528 4.640 0.007 0.000 0.231 18 D C -1.247 175.129 176.300 0.126 0.000 1.194 18 D CA 0.280 54.356 54.000 0.127 0.000 0.673 18 D CB 0.038 40.965 40.800 0.212 0.000 0.995 18 D HN 0.325 nan 8.370 nan 0.000 0.411 19 P HA -0.164 nan 4.420 nan 0.000 0.220 19 P C 1.563 178.875 177.300 0.020 0.000 1.148 19 P CA 0.685 63.813 63.100 0.047 0.000 0.803 19 P CB 0.247 31.958 31.700 0.018 0.000 0.782 20 R N -0.062 120.439 120.500 0.002 0.000 2.083 20 R HA -0.118 4.227 4.340 0.007 0.000 0.237 20 R C 2.264 178.521 176.300 -0.071 0.000 1.137 20 R CA 1.315 57.397 56.100 -0.029 0.000 0.951 20 R CB -1.533 28.748 30.300 -0.031 0.000 0.851 20 R HN 0.157 nan 8.270 nan 0.000 0.434 21 L N -1.509 119.644 121.223 -0.117 0.000 2.202 21 L HA 0.079 4.423 4.340 0.007 0.000 0.205 21 L C 1.001 177.650 176.870 -0.368 0.000 1.083 21 L CA 1.668 56.326 54.840 -0.304 0.000 0.790 21 L CB -0.155 41.618 42.059 -0.477 0.000 0.942 21 L HN 0.255 nan 8.230 nan 0.000 0.452 22 Y N -0.502 119.796 120.300 -0.003 0.000 2.481 22 Y HA 0.546 5.100 4.550 0.006 0.000 0.247 22 Y C 1.316 177.214 175.900 -0.004 0.000 1.151 22 Y CA 0.031 58.134 58.100 0.004 0.000 1.238 22 Y CB 0.241 38.707 38.460 0.009 0.000 1.179 22 Y HN 0.229 nan 8.280 nan 0.000 0.524 23 G N 0.395 109.253 108.800 0.098 0.000 2.728 23 G HA2 -0.219 3.746 3.960 0.007 0.000 0.294 23 G HA3 -0.219 3.746 3.960 0.007 0.000 0.294 23 G C 0.106 175.018 174.900 0.020 0.000 1.342 23 G CA -0.233 44.895 45.100 0.046 0.000 0.866 23 G HN -0.005 nan 8.290 nan 0.000 0.534 24 M N -0.216 119.377 119.600 -0.012 0.000 2.313 24 M HA 0.242 4.726 4.480 0.007 0.000 0.273 24 M C 0.904 177.153 176.300 -0.085 0.000 1.049 24 M CA 0.296 55.565 55.300 -0.051 0.000 1.004 24 M CB 0.548 33.125 32.600 -0.039 0.000 1.461 24 M HN 0.325 nan 8.290 nan 0.000 0.514 25 V N 2.042 121.918 119.914 -0.064 0.000 2.461 25 V HA 0.197 4.322 4.120 0.007 0.000 0.275 25 V C 0.958 176.972 176.094 -0.132 0.000 1.047 25 V CA -0.500 61.749 62.300 -0.084 0.000 0.955 25 V CB 0.880 32.676 31.823 -0.044 0.000 0.988 25 V HN 0.474 nan 8.190 nan 0.000 0.471 26 T N 2.468 116.914 114.554 -0.180 0.000 2.788 26 T HA 0.285 4.640 4.350 0.007 0.000 0.287 26 T C 1.025 175.585 174.700 -0.233 0.000 1.007 26 T CA -0.460 61.509 62.100 -0.219 0.000 1.005 26 T CB 0.937 69.682 68.868 -0.205 0.000 1.012 26 T HN 0.308 nan 8.240 nan 0.000 0.530 27 L N 0.620 121.688 121.223 -0.258 0.000 2.046 27 L HA -0.013 4.332 4.340 0.007 0.000 0.208 27 L C 2.130 178.603 176.870 -0.663 0.000 1.077 27 L CA 1.911 56.478 54.840 -0.455 0.000 0.747 27 L CB -1.022 40.812 42.059 -0.376 0.000 0.896 27 L HN 0.726 nan 8.230 nan 0.000 0.432 28 D N -0.953 119.211 120.400 -0.394 0.000 2.144 28 D HA -0.207 4.437 4.640 0.007 0.000 0.199 28 D C 2.216 178.356 176.300 -0.267 0.000 0.984 28 D CA 1.148 54.962 54.000 -0.310 0.000 0.834 28 D CB -0.030 40.686 40.800 -0.140 0.000 0.955 28 D HN 0.507 nan 8.370 nan 0.000 0.465 29 Q N -0.103 119.568 119.800 -0.216 0.000 2.079 29 Q HA -0.061 4.283 4.340 0.007 0.000 0.200 29 Q C 2.457 178.362 176.000 -0.158 0.000 0.974 29 Q CA 0.663 56.376 55.803 -0.149 0.000 0.840 29 Q CB 0.051 28.720 28.738 -0.114 0.000 0.898 29 Q HN 0.357 nan 8.270 nan 0.000 0.430 30 I N -0.025 120.398 120.570 -0.245 0.000 2.226 30 I HA -0.316 3.858 4.170 0.007 0.000 0.245 30 I C 1.966 177.984 176.117 -0.164 0.000 1.100 30 I CA 1.482 62.649 61.300 -0.222 0.000 1.374 30 I CB -0.415 37.366 38.000 -0.365 0.000 1.057 30 I HN 0.337 nan 8.210 nan 0.000 0.413 31 H N 0.350 119.186 119.070 -0.390 0.000 2.387 31 H HA -0.154 4.406 4.556 0.007 0.000 0.299 31 H C 2.149 177.278 175.328 -0.333 0.000 1.090 31 H CA 1.160 56.813 56.048 -0.659 0.000 1.332 31 H CB 0.065 29.033 29.762 -1.323 0.000 1.386 31 H HN 0.412 nan 8.280 nan 0.000 0.516 32 E N 0.783 120.925 120.200 -0.097 0.000 2.072 32 E HA -0.134 4.220 4.350 0.007 0.000 0.191 32 E C 2.131 178.761 176.600 0.050 0.000 0.985 32 E CA 0.909 57.304 56.400 -0.007 0.000 0.801 32 E CB 0.016 29.703 29.700 -0.022 0.000 0.750 32 E HN 0.464 nan 8.360 nan 0.000 0.452 33 I N 0.772 121.364 120.570 0.036 0.000 2.208 33 I HA -0.317 3.857 4.170 0.007 0.000 0.245 33 I C 2.442 178.650 176.117 0.152 0.000 1.097 33 I CA 1.190 62.539 61.300 0.083 0.000 1.363 33 I CB -0.197 37.836 38.000 0.056 0.000 1.051 33 I HN 0.173 nan 8.210 nan 0.000 0.413 34 M N -0.492 119.202 119.600 0.157 0.000 2.117 34 M HA -0.220 4.264 4.480 0.007 0.000 0.262 34 M C 2.405 178.876 176.300 0.284 0.000 1.065 34 M CA 1.583 57.019 55.300 0.227 0.000 1.114 34 M CB -0.451 32.319 32.600 0.283 0.000 1.361 34 M HN 0.224 nan 8.290 nan 0.000 0.408 35 Q N -0.201 119.761 119.800 0.269 0.000 2.061 35 Q HA -0.142 4.202 4.340 0.007 0.000 0.204 35 Q C 2.100 178.205 176.000 0.175 0.000 0.984 35 Q CA 2.035 57.974 55.803 0.227 0.000 0.846 35 Q CB -0.877 27.983 28.738 0.203 0.000 0.902 35 Q HN 0.510 nan 8.270 nan 0.000 0.421 36 T N 1.220 115.869 114.554 0.157 0.000 2.759 36 T HA -0.150 4.204 4.350 0.007 0.000 0.269 36 T C 1.487 176.271 174.700 0.141 0.000 1.042 36 T CA 1.129 63.303 62.100 0.122 0.000 1.140 36 T CB -0.435 68.495 68.868 0.104 0.000 0.864 36 T HN 0.251 nan 8.240 nan 0.000 0.455 37 F N 1.485 121.470 119.950 0.058 0.000 2.126 37 F HA -0.143 4.389 4.527 0.008 0.000 0.299 37 F C 2.205 178.032 175.800 0.044 0.000 1.096 37 F CA 0.933 58.964 58.000 0.051 0.000 1.255 37 F CB -0.338 38.700 39.000 0.063 0.000 0.997 37 F HN -0.084 nan 8.300 nan 0.000 0.479 38 V N 0.250 120.297 119.914 0.223 0.000 2.307 38 V HA -0.271 3.853 4.120 0.007 0.000 0.245 38 V C 2.352 178.453 176.094 0.013 0.000 1.045 38 V CA 2.175 64.543 62.300 0.113 0.000 1.024 38 V CB -0.639 31.269 31.823 0.141 0.000 0.651 38 V HN 0.215 nan 8.190 nan 0.000 0.449 39 K N 0.168 120.587 120.400 0.032 0.000 2.026 39 K HA -0.171 4.153 4.320 0.007 0.000 0.208 39 K C 2.196 178.780 176.600 -0.028 0.000 1.048 39 K CA 1.560 57.853 56.287 0.009 0.000 0.929 39 K CB -0.348 32.169 32.500 0.029 0.000 0.713 39 K HN 0.375 nan 8.250 nan 0.000 0.439 40 Q N -0.694 119.077 119.800 -0.048 0.000 2.167 40 Q HA -0.005 4.339 4.340 0.007 0.000 0.202 40 Q C 2.032 177.953 176.000 -0.131 0.000 0.970 40 Q CA 1.545 57.301 55.803 -0.078 0.000 0.855 40 Q CB -0.286 28.407 28.738 -0.076 0.000 0.911 40 Q HN 0.512 nan 8.270 nan 0.000 0.438 41 G N 1.068 109.748 108.800 -0.201 0.000 2.744 41 G HA2 -0.143 3.821 3.960 0.007 0.000 0.211 41 G HA3 -0.143 3.821 3.960 0.007 0.000 0.211 41 G C 0.388 175.219 174.900 -0.114 0.000 1.143 41 G CA -0.229 44.740 45.100 -0.219 0.000 0.788 41 G HN 0.330 nan 8.290 nan 0.000 0.534 42 N N -0.372 118.283 118.700 -0.074 0.000 2.716 42 N HA -0.137 4.607 4.740 0.007 0.000 0.250 42 N C -0.011 175.480 175.510 -0.031 0.000 1.033 42 N CA 0.589 53.614 53.050 -0.041 0.000 0.727 42 N CB -1.189 37.277 38.487 -0.035 0.000 0.950 42 N HN 0.347 nan 8.380 nan 0.000 0.541 43 L N 0.267 121.475 121.223 -0.025 0.000 2.395 43 L HA 0.150 4.494 4.340 0.007 0.000 0.269 43 L C 1.091 177.965 176.870 0.006 0.000 1.133 43 L CA -0.300 54.539 54.840 -0.002 0.000 0.812 43 L CB 0.554 42.629 42.059 0.027 0.000 1.125 43 L HN -0.023 nan 8.230 nan 0.000 0.452 44 D N 2.443 122.847 120.400 0.006 0.000 2.631 44 D HA 0.301 4.945 4.640 0.007 0.000 0.227 44 D C -1.046 175.255 176.300 0.003 0.000 1.146 44 D CA -0.012 53.988 54.000 0.000 0.000 1.009 44 D CB 0.233 41.031 40.800 -0.004 0.000 1.057 44 D HN 0.064 nan 8.370 nan 0.000 0.509 45 V N 2.378 122.296 119.914 0.007 0.000 2.638 45 V HA 0.328 4.453 4.120 0.007 0.000 0.306 45 V C -0.281 175.806 176.094 -0.012 0.000 1.052 45 V CA -1.021 61.282 62.300 0.005 0.000 0.885 45 V CB 1.962 33.805 31.823 0.034 0.000 0.999 45 V HN 0.311 nan 8.190 nan 0.000 0.424 46 E N 4.580 124.755 120.200 -0.041 0.000 2.113 46 E HA 0.538 4.892 4.350 0.007 0.000 0.273 46 E C -1.243 175.288 176.600 -0.116 0.000 0.924 46 E CA -0.558 55.801 56.400 -0.068 0.000 0.764 46 E CB 1.149 30.798 29.700 -0.084 0.000 1.104 46 E HN 0.610 nan 8.360 nan 0.000 0.406 47 L N 4.025 125.147 121.223 -0.169 0.000 2.326 47 L HA 0.351 4.695 4.340 0.007 0.000 0.278 47 L C 0.259 176.818 176.870 -0.518 0.000 1.092 47 L CA -0.144 54.459 54.840 -0.396 0.000 0.810 47 L CB 1.087 42.816 42.059 -0.551 0.000 1.153 47 L HN 0.610 nan 8.230 nan 0.000 0.439 48 E N 2.936 122.837 120.200 -0.498 0.000 2.187 48 E HA 0.461 4.815 4.350 0.007 0.000 0.268 48 E C -1.621 174.698 176.600 -0.467 0.000 0.896 48 E CA -0.662 55.530 56.400 -0.347 0.000 0.766 48 E CB 1.251 30.942 29.700 -0.016 0.000 1.142 48 E HN 0.280 nan 8.360 nan 0.000 0.408 49 F N 3.900 123.837 119.950 -0.022 0.000 2.443 49 F HA 0.547 5.078 4.527 0.007 0.000 0.335 49 F C -0.508 175.361 175.800 0.114 0.000 1.104 49 F CA -0.888 57.045 58.000 -0.112 0.000 1.013 49 F CB 1.247 39.989 39.000 -0.429 0.000 1.136 49 F HN 0.367 nan 8.300 nan 0.000 0.470 50 F N 3.674 123.705 119.950 0.136 0.000 2.607 50 F HA 0.378 4.909 4.527 0.007 0.000 0.322 50 F C -1.280 174.601 175.800 0.134 0.000 1.176 50 F CA -0.509 57.559 58.000 0.113 0.000 0.977 50 F CB 1.336 40.373 39.000 0.063 0.000 1.242 50 F HN 0.414 nan 8.300 nan 0.000 0.465 51 Q N 4.184 123.694 119.800 -0.483 0.000 2.342 51 Q HA 0.636 4.981 4.340 0.007 0.000 0.267 51 Q C -1.541 174.077 176.000 -0.637 0.000 1.038 51 Q CA -0.239 55.320 55.803 -0.407 0.000 0.832 51 Q CB 2.379 31.036 28.738 -0.135 0.000 1.323 51 Q HN 0.885 nan 8.270 nan 0.000 0.448 52 T N 1.941 116.279 114.554 -0.360 0.000 2.885 52 T HA 0.371 4.726 4.350 0.007 0.000 0.322 52 T C -0.506 174.221 174.700 0.045 0.000 1.387 52 T CA -0.491 61.522 62.100 -0.144 0.000 1.041 52 T CB 0.784 69.583 68.868 -0.116 0.000 1.287 52 T HN 0.611 nan 8.240 nan 0.000 0.491 53 N N 1.516 120.306 118.700 0.150 0.000 2.280 53 N HA 0.198 4.942 4.740 0.007 0.000 0.192 53 N C -0.763 174.817 175.510 0.116 0.000 1.109 53 N CA 0.194 53.266 53.050 0.036 0.000 0.855 53 N CB 0.093 38.524 38.487 -0.094 0.000 0.974 53 N HN 0.433 nan 8.380 nan 0.000 0.482 54 F N 0.977 121.059 119.950 0.220 0.000 2.411 54 F HA 0.231 4.763 4.527 0.008 0.000 0.352 54 F C 1.796 177.734 175.800 0.231 0.000 1.123 54 F CA -1.142 56.992 58.000 0.223 0.000 1.044 54 F CB 1.510 40.587 39.000 0.128 0.000 1.135 54 F HN -0.060 nan 8.300 nan 0.000 0.461 55 E N 2.743 123.022 120.200 0.131 0.000 2.070 55 E HA -0.201 4.153 4.350 0.007 0.000 0.197 55 E C 2.215 178.828 176.600 0.021 0.000 1.004 55 E CA 1.746 58.022 56.400 -0.206 0.000 0.805 55 E CB -0.129 29.201 29.700 -0.617 0.000 0.744 55 E HN 0.941 nan 8.360 nan 0.000 0.451 56 G N 0.304 109.160 108.800 0.093 0.000 2.432 56 G HA2 -0.261 3.703 3.960 0.007 0.000 0.219 56 G HA3 -0.261 3.703 3.960 0.007 0.000 0.219 56 G C 1.281 176.248 174.900 0.111 0.000 1.135 56 G CA 0.771 45.922 45.100 0.084 0.000 0.767 56 G HN 0.325 nan 8.290 nan 0.000 0.550 57 E N -0.081 120.240 120.200 0.202 0.000 2.150 57 E HA -0.015 4.339 4.350 0.007 0.000 0.193 57 E C 2.469 179.240 176.600 0.285 0.000 0.985 57 E CA 0.316 56.853 56.400 0.228 0.000 0.814 57 E CB -0.086 29.805 29.700 0.318 0.000 0.752 57 E HN 0.487 nan 8.360 nan 0.000 0.466 58 I N 0.956 121.705 120.570 0.297 0.000 2.226 58 I HA -0.275 3.899 4.170 0.007 0.000 0.245 58 I C 2.326 178.507 176.117 0.107 0.000 1.100 58 I CA 1.091 62.542 61.300 0.253 0.000 1.374 58 I CB -0.203 37.945 38.000 0.247 0.000 1.057 58 I HN 0.099 nan 8.210 nan 0.000 0.413 59 I N 0.523 121.131 120.570 0.064 0.000 2.202 59 I HA -0.282 3.893 4.170 0.007 0.000 0.242 59 I C 2.083 178.189 176.117 -0.019 0.000 1.091 59 I CA 1.329 62.635 61.300 0.011 0.000 1.368 59 I CB -0.495 37.502 38.000 -0.006 0.000 1.058 59 I HN 0.191 nan 8.210 nan 0.000 0.410 60 D N 0.902 121.293 120.400 -0.016 0.000 2.133 60 D HA -0.224 4.420 4.640 0.007 0.000 0.195 60 D C 2.083 178.312 176.300 -0.118 0.000 0.997 60 D CA 1.327 55.293 54.000 -0.056 0.000 0.840 60 D CB -0.151 40.618 40.800 -0.051 0.000 0.947 60 D HN 0.076 nan 8.370 nan 0.000 0.452 61 K N 0.450 120.758 120.400 -0.152 0.000 2.057 61 K HA 0.017 4.341 4.320 0.007 0.000 0.206 61 K C 2.070 178.521 176.600 -0.249 0.000 1.050 61 K CA 0.645 56.757 56.287 -0.291 0.000 0.935 61 K CB -0.406 31.850 32.500 -0.406 0.000 0.715 61 K HN 0.131 nan 8.250 nan 0.000 0.439 62 I N 0.672 121.156 120.570 -0.144 0.000 2.264 62 I HA -0.334 3.841 4.170 0.007 0.000 0.248 62 I C 2.288 178.325 176.117 -0.133 0.000 1.111 62 I CA 1.406 62.627 61.300 -0.130 0.000 1.382 62 I CB -0.227 37.739 38.000 -0.057 0.000 1.060 62 I HN 0.308 nan 8.210 nan 0.000 0.418 63 Q N 0.144 119.881 119.800 -0.105 0.000 2.123 63 Q HA -0.212 4.133 4.340 0.007 0.000 0.199 63 Q C 2.107 178.050 176.000 -0.094 0.000 0.966 63 Q CA 1.051 56.805 55.803 -0.081 0.000 0.845 63 Q CB -0.115 28.587 28.738 -0.060 0.000 0.907 63 Q HN 0.476 nan 8.270 nan 0.000 0.439 64 E N 0.508 120.628 120.200 -0.134 0.000 2.130 64 E HA -0.220 4.134 4.350 0.007 0.000 0.196 64 E C 2.033 178.556 176.600 -0.129 0.000 0.998 64 E CA 1.502 57.824 56.400 -0.129 0.000 0.806 64 E CB -0.011 29.570 29.700 -0.198 0.000 0.738 64 E HN 0.307 nan 8.360 nan 0.000 0.459 65 S N -0.076 115.457 115.700 -0.278 0.000 2.507 65 S HA -0.056 4.418 4.470 0.007 0.000 0.235 65 S C 1.023 175.615 174.600 -0.014 0.000 0.988 65 S CA 0.179 58.212 58.200 -0.277 0.000 0.944 65 S CB -0.068 62.884 63.200 -0.413 0.000 0.762 65 S HN -0.004 nan 8.310 nan 0.000 0.526 66 V N 2.655 122.555 119.914 -0.022 0.000 2.399 66 V HA 0.540 4.665 4.120 0.007 0.000 0.245 66 V C 0.928 177.047 176.094 0.041 0.000 1.089 66 V CA 0.534 62.840 62.300 0.009 0.000 1.196 66 V CB -1.086 30.733 31.823 -0.007 0.000 1.221 66 V HN 0.685 nan 8.190 nan 0.000 0.482 67 G N 2.502 111.345 108.800 0.071 0.000 2.489 67 G HA2 0.362 4.327 3.960 0.007 0.000 0.291 67 G HA3 0.362 4.327 3.960 0.007 0.000 0.291 67 G C 0.367 175.305 174.900 0.062 0.000 1.487 67 G CA 0.068 45.211 45.100 0.072 0.000 0.795 67 G HN 0.499 nan 8.290 nan 0.000 0.513 68 S N -0.591 115.122 115.700 0.023 0.000 2.474 68 S HA -0.083 4.391 4.470 0.007 0.000 0.235 68 S C 1.428 176.007 174.600 -0.035 0.000 0.997 68 S CA 1.906 60.104 58.200 -0.002 0.000 0.949 68 S CB 0.017 63.208 63.200 -0.015 0.000 0.766 68 S HN 0.550 nan 8.310 nan 0.000 0.517 69 D N 1.206 121.566 120.400 -0.067 0.000 2.075 69 D HA -0.030 4.614 4.640 0.007 0.000 0.196 69 D C -0.200 175.947 176.300 -0.254 0.000 0.985 69 D CA 1.020 54.873 54.000 -0.246 0.000 0.834 69 D CB -0.182 40.347 40.800 -0.451 0.000 0.987 69 D HN 0.553 nan 8.370 nan 0.000 0.452 70 Y N 0.329 120.606 120.300 -0.038 0.000 2.323 70 Y HA 0.357 4.912 4.550 0.008 0.000 0.331 70 Y C 1.424 177.306 175.900 -0.030 0.000 1.092 70 Y CA -0.432 57.644 58.100 -0.040 0.000 1.150 70 Y CB 1.650 40.082 38.460 -0.046 0.000 1.200 70 Y HN -0.070 nan 8.280 nan 0.000 0.472 71 E N 1.710 121.986 120.200 0.128 0.000 2.413 71 E HA 0.241 4.595 4.350 0.007 0.000 0.203 71 E C 0.448 177.083 176.600 0.059 0.000 0.957 71 E CA 0.075 56.516 56.400 0.069 0.000 0.950 71 E CB 1.024 30.744 29.700 0.034 0.000 0.957 71 E HN 0.891 nan 8.360 nan 0.000 0.497 72 G N 0.695 109.535 108.800 0.067 0.000 2.677 72 G HA2 0.585 4.550 3.960 0.007 0.000 0.291 72 G HA3 0.585 4.550 3.960 0.007 0.000 0.291 72 G C -1.435 173.486 174.900 0.035 0.000 1.435 72 G CA -0.692 44.432 45.100 0.041 0.000 0.826 72 G HN -0.046 nan 8.290 nan 0.000 0.491 73 I N 0.449 121.029 120.570 0.017 0.000 2.509 73 I HA 0.451 4.626 4.170 0.007 0.000 0.293 73 I C -0.617 175.516 176.117 0.027 0.000 1.020 73 I CA -0.765 60.542 61.300 0.013 0.000 1.088 73 I CB 2.350 40.345 38.000 -0.007 0.000 1.267 73 I HN 0.203 nan 8.210 nan 0.000 0.430 74 I N 6.809 127.408 120.570 0.048 0.000 2.339 74 I HA 0.475 4.649 4.170 0.007 0.000 0.290 74 I C -0.603 175.574 176.117 0.099 0.000 0.994 74 I CA -0.425 60.915 61.300 0.067 0.000 1.191 74 I CB 1.805 39.870 38.000 0.109 0.000 1.343 74 I HN 0.440 nan 8.210 nan 0.000 0.458 75 I N 6.665 127.271 120.570 0.060 0.000 2.498 75 I HA 0.399 4.573 4.170 0.007 0.000 0.290 75 I C -1.070 175.054 176.117 0.011 0.000 1.032 75 I CA -0.476 60.868 61.300 0.073 0.000 1.073 75 I CB 1.717 39.753 38.000 0.060 0.000 1.251 75 I HN 0.495 nan 8.210 nan 0.000 0.426 76 N N 8.748 127.488 118.700 0.067 0.000 2.626 76 N HA 0.452 5.197 4.740 0.007 0.000 0.242 76 N C -2.366 173.160 175.510 0.026 0.000 1.005 76 N CA -2.344 50.691 53.050 -0.025 0.000 0.905 76 N CB 1.691 40.234 38.487 0.093 0.000 1.128 76 N HN 0.285 nan 8.380 nan 0.000 0.512 77 P HA 0.160 nan 4.420 nan 0.000 0.245 77 P C 0.794 178.106 177.300 0.021 0.000 1.212 77 P CA 0.300 63.455 63.100 0.090 0.000 0.774 77 P CB -0.053 31.731 31.700 0.141 0.000 0.999 78 G N 1.077 109.886 108.800 0.015 0.000 2.582 78 G HA2 -0.350 3.614 3.960 0.007 0.000 0.288 78 G HA3 -0.350 3.614 3.960 0.007 0.000 0.288 78 G C 1.260 176.133 174.900 -0.045 0.000 1.247 78 G CA 0.335 45.420 45.100 -0.025 0.000 0.972 78 G HN 0.321 nan 8.290 nan 0.000 0.557 79 A N -1.391 121.369 122.820 -0.101 0.000 2.070 79 A HA 0.305 4.629 4.320 0.007 0.000 0.220 79 A C 2.150 179.785 177.584 0.085 0.000 1.159 79 A CA 2.352 54.415 52.037 0.043 0.000 0.656 79 A CB -0.434 18.586 19.000 0.034 0.000 0.800 79 A HN 0.797 nan 8.150 nan 0.000 0.453 80 F N 1.045 121.003 119.950 0.012 0.000 2.408 80 F HA -0.091 4.439 4.527 0.005 0.000 0.300 80 F C 2.527 178.321 175.800 -0.010 0.000 1.090 80 F CA 0.561 58.574 58.000 0.023 0.000 1.427 80 F CB -1.212 37.810 39.000 0.035 0.000 1.070 80 F HN 0.163 nan 8.300 nan 0.000 0.549 81 S N -0.730 114.978 115.700 0.013 0.000 2.380 81 S HA -0.229 4.245 4.470 0.007 0.000 0.229 81 S C 1.659 176.198 174.600 -0.101 0.000 1.043 81 S CA 1.711 59.851 58.200 -0.101 0.000 1.038 81 S CB -0.531 62.524 63.200 -0.242 0.000 0.872 81 S HN 0.504 nan 8.310 nan 0.000 0.456 82 H N 0.275 119.460 119.070 0.191 0.000 2.551 82 H HA 0.169 4.730 4.556 0.008 0.000 0.266 82 H C 2.210 177.652 175.328 0.189 0.000 0.964 82 H CA 1.556 57.665 56.048 0.101 0.000 1.180 82 H CB -0.233 29.597 29.762 0.113 0.000 1.408 82 H HN 0.644 nan 8.280 nan 0.000 0.563 83 T N -3.366 111.418 114.554 0.382 0.000 2.989 83 T HA 0.090 4.445 4.350 0.007 0.000 0.250 83 T C 1.169 176.052 174.700 0.305 0.000 0.981 83 T CA -0.124 62.204 62.100 0.381 0.000 0.980 83 T CB -0.115 68.912 68.868 0.264 0.000 1.133 83 T HN 0.028 nan 8.240 nan 0.000 0.489 84 S N 1.219 117.065 115.700 0.243 0.000 2.955 84 S HA 0.415 4.890 4.470 0.007 0.000 0.294 84 S C 1.141 175.721 174.600 -0.035 0.000 1.198 84 S CA -0.653 57.568 58.200 0.035 0.000 1.008 84 S CB -0.927 62.256 63.200 -0.028 0.000 1.279 84 S HN 0.422 nan 8.310 nan 0.000 0.508 85 I N 3.503 123.919 120.570 -0.257 0.000 2.361 85 I HA -0.180 3.994 4.170 0.007 0.000 0.251 85 I C 2.622 178.645 176.117 -0.157 0.000 1.133 85 I CA 1.267 62.360 61.300 -0.345 0.000 1.413 85 I CB -0.397 37.316 38.000 -0.479 0.000 1.073 85 I HN 0.693 nan 8.210 nan 0.000 0.424 86 A N 1.205 123.949 122.820 -0.127 0.000 1.877 86 A HA -0.172 4.153 4.320 0.007 0.000 0.216 86 A C 2.304 179.854 177.584 -0.058 0.000 1.186 86 A CA 1.562 53.546 52.037 -0.089 0.000 0.620 86 A CB -0.789 18.153 19.000 -0.097 0.000 0.822 86 A HN 0.377 nan 8.150 nan 0.000 0.443 87 I N -0.277 120.266 120.570 -0.047 0.000 2.252 87 I HA -0.259 3.915 4.170 0.007 0.000 0.245 87 I C 2.963 179.090 176.117 0.017 0.000 1.102 87 I CA 0.933 62.232 61.300 -0.002 0.000 1.385 87 I CB -0.349 37.673 38.000 0.036 0.000 1.064 87 I HN 0.361 nan 8.210 nan 0.000 0.414 88 A N 0.629 123.463 122.820 0.023 0.000 1.908 88 A HA -0.261 4.063 4.320 0.007 0.000 0.218 88 A C 1.961 179.553 177.584 0.012 0.000 1.181 88 A CA 2.201 54.261 52.037 0.039 0.000 0.627 88 A CB -0.618 18.422 19.000 0.067 0.000 0.818 88 A HN 0.336 nan 8.150 nan 0.000 0.445 89 D N -0.056 120.334 120.400 -0.017 0.000 2.117 89 D HA -0.048 4.596 4.640 0.007 0.000 0.197 89 D C 2.251 178.544 176.300 -0.012 0.000 0.987 89 D CA 1.526 55.515 54.000 -0.019 0.000 0.829 89 D CB -0.459 40.319 40.800 -0.037 0.000 0.961 89 D HN 0.422 nan 8.370 nan 0.000 0.460 90 A N 0.581 123.393 122.820 -0.013 0.000 1.902 90 A HA -0.151 4.174 4.320 0.007 0.000 0.217 90 A C 2.378 179.958 177.584 -0.007 0.000 1.181 90 A CA 0.947 52.976 52.037 -0.013 0.000 0.623 90 A CB -0.704 18.288 19.000 -0.013 0.000 0.818 90 A HN 0.205 nan 8.150 nan 0.000 0.443 91 I N -0.811 119.761 120.570 0.005 0.000 2.179 91 I HA -0.314 3.860 4.170 0.007 0.000 0.242 91 I C 2.744 178.866 176.117 0.009 0.000 1.088 91 I CA 1.649 62.956 61.300 0.010 0.000 1.357 91 I CB -0.325 37.691 38.000 0.026 0.000 1.051 91 I HN 0.340 nan 8.210 nan 0.000 0.409 92 M N -0.026 119.580 119.600 0.011 0.000 2.108 92 M HA -0.233 4.251 4.480 0.007 0.000 0.261 92 M C 2.152 178.453 176.300 0.003 0.000 1.066 92 M CA 1.882 57.187 55.300 0.010 0.000 1.107 92 M CB -0.372 32.234 32.600 0.009 0.000 1.356 92 M HN 0.241 nan 8.290 nan 0.000 0.406 93 L N -0.655 120.566 121.223 -0.003 0.000 2.492 93 L HA 0.022 4.366 4.340 0.007 0.000 0.223 93 L C 2.645 179.510 176.870 -0.008 0.000 1.132 93 L CA 0.088 54.925 54.840 -0.006 0.000 0.850 93 L CB -0.675 41.377 42.059 -0.011 0.000 0.966 93 L HN 0.241 nan 8.230 nan 0.000 0.454 94 A N 0.260 123.075 122.820 -0.009 0.000 1.972 94 A HA 0.010 4.335 4.320 0.007 0.000 0.219 94 A C 1.947 179.527 177.584 -0.006 0.000 1.169 94 A CA 1.086 53.114 52.037 -0.013 0.000 0.635 94 A CB -0.799 18.190 19.000 -0.018 0.000 0.810 94 A HN 0.489 nan 8.150 nan 0.000 0.446 95 G N -1.013 107.787 108.800 -0.000 0.000 2.249 95 G HA2 -0.278 3.686 3.960 0.007 0.000 0.273 95 G HA3 -0.278 3.686 3.960 0.007 0.000 0.273 95 G C 0.074 174.978 174.900 0.007 0.000 1.036 95 G CA 1.015 46.117 45.100 0.004 0.000 0.824 95 G HN 0.680 nan 8.290 nan 0.000 0.504 96 K N -0.541 119.863 120.400 0.007 0.000 2.512 96 K HA 0.485 4.809 4.320 0.007 0.000 0.263 96 K C -2.842 173.765 176.600 0.011 0.000 0.966 96 K CA -2.171 54.123 56.287 0.012 0.000 0.851 96 K CB 2.324 34.834 32.500 0.016 0.000 1.395 96 K HN -0.088 nan 8.250 nan 0.000 0.440 97 P HA 0.079 nan 4.420 nan 0.000 0.267 97 P C -1.044 176.264 177.300 0.013 0.000 1.205 97 P CA -0.279 62.830 63.100 0.014 0.000 0.765 97 P CB 0.494 32.204 31.700 0.016 0.000 0.828 98 V N 4.899 124.820 119.914 0.013 0.000 2.588 98 V HA 0.444 4.569 4.120 0.007 0.000 0.304 98 V C 0.140 176.241 176.094 0.011 0.000 1.042 98 V CA -0.514 61.794 62.300 0.012 0.000 0.877 98 V CB 1.971 33.802 31.823 0.013 0.000 0.996 98 V HN 0.385 nan 8.190 nan 0.000 0.425 99 I N 3.212 123.785 120.570 0.006 0.000 2.433 99 I HA 0.474 4.648 4.170 0.007 0.000 0.292 99 I C -0.111 175.990 176.117 -0.027 0.000 1.001 99 I CA -0.452 60.844 61.300 -0.007 0.000 1.119 99 I CB 2.126 40.118 38.000 -0.014 0.000 1.289 99 I HN 0.697 nan 8.210 nan 0.000 0.438 100 E N 5.620 125.795 120.200 -0.041 0.000 2.197 100 E HA 0.554 4.908 4.350 0.007 0.000 0.281 100 E C -1.584 174.905 176.600 -0.184 0.000 0.995 100 E CA -0.559 55.778 56.400 -0.105 0.000 0.808 100 E CB 1.622 31.286 29.700 -0.060 0.000 1.093 100 E HN 0.340 nan 8.360 nan 0.000 0.394 101 V N 5.193 124.910 119.914 -0.328 0.000 2.604 101 V HA 0.338 4.462 4.120 0.007 0.000 0.305 101 V C -0.670 175.072 176.094 -0.587 0.000 1.043 101 V CA -0.803 61.252 62.300 -0.408 0.000 0.888 101 V CB 1.712 33.162 31.823 -0.622 0.000 0.995 101 V HN 0.722 nan 8.190 nan 0.000 0.429 102 H N 4.511 123.538 119.070 -0.071 0.000 2.538 102 H HA 0.458 5.019 4.556 0.009 0.000 0.353 102 H C 0.559 175.893 175.328 0.009 0.000 1.109 102 H CA -0.584 55.462 56.048 -0.004 0.000 1.192 102 H CB 2.535 32.322 29.762 0.042 0.000 1.555 102 H HN 0.456 nan 8.280 nan 0.000 0.518 103 L N 1.168 122.505 121.223 0.190 0.000 2.017 103 L HA -0.108 4.236 4.340 0.007 0.000 0.208 103 L C 1.390 178.340 176.870 0.132 0.000 1.073 103 L CA 1.419 56.373 54.840 0.189 0.000 0.745 103 L CB -0.190 42.047 42.059 0.296 0.000 0.894 103 L HN 0.592 nan 8.230 nan 0.000 0.432 104 T N -3.239 111.403 114.554 0.146 0.000 2.927 104 T HA 0.178 4.532 4.350 0.007 0.000 0.281 104 T C 0.114 174.808 174.700 -0.010 0.000 0.998 104 T CA -0.820 61.291 62.100 0.019 0.000 1.019 104 T CB 1.354 70.202 68.868 -0.033 0.000 1.061 104 T HN -0.058 nan 8.240 nan 0.000 0.518 105 N N 1.355 120.002 118.700 -0.088 0.000 2.448 105 N HA 0.098 4.842 4.740 0.007 0.000 0.250 105 N C 1.138 176.582 175.510 -0.110 0.000 1.136 105 N CA -0.975 52.011 53.050 -0.105 0.000 0.953 105 N CB -0.229 38.173 38.487 -0.142 0.000 1.251 105 N HN 0.754 nan 8.380 nan 0.000 0.502 106 I N 0.339 120.839 120.570 -0.117 0.000 3.334 106 I HA -0.071 4.103 4.170 0.007 0.000 0.282 106 I C 0.998 177.030 176.117 -0.143 0.000 1.313 106 I CA 0.649 61.858 61.300 -0.152 0.000 1.396 106 I CB -0.015 37.860 38.000 -0.209 0.000 1.054 106 I HN 0.363 nan 8.210 nan 0.000 0.495 107 Q N 1.671 121.404 119.800 -0.113 0.000 2.432 107 Q HA 0.180 4.525 4.340 0.007 0.000 0.205 107 Q C 1.739 177.670 176.000 -0.116 0.000 0.945 107 Q CA 0.891 56.632 55.803 -0.103 0.000 0.924 107 Q CB 0.240 28.933 28.738 -0.075 0.000 1.016 107 Q HN 0.723 nan 8.270 nan 0.000 0.503 108 A N 0.235 122.979 122.820 -0.127 0.000 2.535 108 A HA 0.260 4.584 4.320 0.007 0.000 0.273 108 A C 0.400 177.895 177.584 -0.148 0.000 1.267 108 A CA -0.315 51.647 52.037 -0.126 0.000 0.940 108 A CB 0.332 19.262 19.000 -0.116 0.000 1.101 108 A HN 0.050 nan 8.150 nan 0.000 0.521 109 R N -0.286 120.104 120.500 -0.184 0.000 3.412 109 R HA 0.469 4.813 4.340 0.007 0.000 0.216 109 R C -0.730 175.392 176.300 -0.296 0.000 1.677 109 R CA -0.937 55.028 56.100 -0.225 0.000 0.931 109 R CB 0.003 30.165 30.300 -0.231 0.000 2.019 109 R HN 0.242 nan 8.270 nan 0.000 0.537 110 E N 1.404 121.335 120.200 -0.448 0.000 2.418 110 E HA -0.092 4.263 4.350 0.007 0.000 0.261 110 E C 0.514 176.770 176.600 -0.574 0.000 1.070 110 E CA 0.174 56.205 56.400 -0.616 0.000 0.931 110 E CB 0.592 29.566 29.700 -1.210 0.000 0.954 110 E HN 0.420 nan 8.360 nan 0.000 0.439 111 E N 1.535 121.502 120.200 -0.388 0.000 2.160 111 E HA -0.220 4.135 4.350 0.007 0.000 0.195 111 E C 1.281 177.754 176.600 -0.211 0.000 0.991 111 E CA 1.423 57.686 56.400 -0.230 0.000 0.810 111 E CB -0.193 29.443 29.700 -0.105 0.000 0.742 111 E HN 0.654 nan 8.360 nan 0.000 0.466 112 F N -0.681 119.186 119.950 -0.138 0.000 2.604 112 F HA 0.177 4.705 4.527 0.001 0.000 0.298 112 F C 1.505 177.100 175.800 -0.343 0.000 1.131 112 F CA 0.471 58.372 58.000 -0.165 0.000 1.457 112 F CB -0.359 38.577 39.000 -0.107 0.000 1.095 112 F HN -0.106 nan 8.300 nan 0.000 0.574 113 R N 0.669 120.861 120.500 -0.513 0.000 2.300 113 R HA 0.118 4.462 4.340 0.007 0.000 0.199 113 R C 1.640 177.684 176.300 -0.426 0.000 0.920 113 R CA 0.147 55.755 56.100 -0.820 0.000 1.046 113 R CB -0.116 29.799 30.300 -0.643 0.000 0.984 113 R HN 0.348 nan 8.270 nan 0.000 0.493 114 K N 0.724 120.978 120.400 -0.243 0.000 2.155 114 K HA -0.066 4.258 4.320 0.007 0.000 0.203 114 K C 0.687 177.253 176.600 -0.057 0.000 1.052 114 K CA 0.542 56.751 56.287 -0.130 0.000 0.948 114 K CB -0.105 32.324 32.500 -0.117 0.000 0.728 114 K HN -0.007 nan 8.250 nan 0.000 0.448 115 N N 0.932 119.601 118.700 -0.052 0.000 2.497 115 N HA -0.030 4.714 4.740 0.007 0.000 0.271 115 N C -1.385 174.135 175.510 0.016 0.000 1.142 115 N CA 0.136 53.134 53.050 -0.087 0.000 0.965 115 N CB 1.098 39.457 38.487 -0.214 0.000 1.077 115 N HN -0.175 nan 8.380 nan 0.000 0.462 116 S N 3.551 119.229 115.700 -0.036 0.000 2.664 116 S HA 0.268 4.743 4.470 0.007 0.000 0.262 116 S C 0.189 174.803 174.600 0.023 0.000 1.229 116 S CA -0.621 57.590 58.200 0.019 0.000 1.151 116 S CB -0.241 63.012 63.200 0.088 0.000 1.054 116 S HN 0.556 nan 8.310 nan 0.000 0.483 117 Y N 2.520 122.872 120.300 0.086 0.000 2.165 117 Y HA -0.179 4.375 4.550 0.005 0.000 0.286 117 Y C 3.025 178.959 175.900 0.056 0.000 1.155 117 Y CA 2.036 60.174 58.100 0.064 0.000 1.164 117 Y CB -1.063 37.431 38.460 0.057 0.000 0.978 117 Y HN 0.758 nan 8.280 nan 0.000 0.513 118 T N -3.348 111.341 114.554 0.225 0.000 2.777 118 T HA -0.089 4.266 4.350 0.007 0.000 0.266 118 T C 2.370 177.139 174.700 0.115 0.000 1.040 118 T CA 1.161 63.349 62.100 0.146 0.000 1.141 118 T CB -1.141 67.804 68.868 0.128 0.000 0.868 118 T HN 0.357 nan 8.240 nan 0.000 0.444 119 G N 1.295 110.169 108.800 0.123 0.000 2.422 119 G HA2 0.069 4.034 3.960 0.007 0.000 0.218 119 G HA3 0.069 4.034 3.960 0.007 0.000 0.218 119 G C 1.894 176.845 174.900 0.086 0.000 1.146 119 G CA 0.730 45.895 45.100 0.108 0.000 0.769 119 G HN 0.747 nan 8.290 nan 0.000 0.547 120 A N 0.824 123.699 122.820 0.092 0.000 2.019 120 A HA 0.354 4.678 4.320 0.007 0.000 0.219 120 A C 2.646 180.274 177.584 0.073 0.000 1.164 120 A CA 2.018 54.103 52.037 0.081 0.000 0.644 120 A CB -0.406 18.653 19.000 0.098 0.000 0.805 120 A HN 0.700 nan 8.150 nan 0.000 0.449 121 A N -1.491 121.376 122.820 0.079 0.000 2.081 121 A HA 0.198 4.522 4.320 0.007 0.000 0.214 121 A C 1.134 178.745 177.584 0.046 0.000 1.158 121 A CA 0.500 52.573 52.037 0.060 0.000 0.724 121 A CB -0.669 18.368 19.000 0.062 0.000 0.826 121 A HN 0.485 nan 8.150 nan 0.000 0.463 122 C N -0.606 118.723 119.300 0.048 0.000 2.604 122 C HA 0.457 4.922 4.460 0.007 0.000 0.396 122 C C 2.317 177.326 174.990 0.031 0.000 1.282 122 C CA -0.073 58.967 59.018 0.036 0.000 2.292 122 C CB 0.521 28.282 27.740 0.034 0.000 2.633 122 C HN 0.612 nan 8.230 nan 0.000 0.620 123 G N 1.332 110.146 108.800 0.024 0.000 2.418 123 G HA2 0.330 4.294 3.960 0.007 0.000 0.217 123 G HA3 0.330 4.294 3.960 0.007 0.000 0.217 123 G C 0.620 175.533 174.900 0.022 0.000 1.158 123 G CA 1.118 46.231 45.100 0.021 0.000 0.771 123 G HN 1.070 nan 8.290 nan 0.000 0.545 124 G N -2.119 106.693 108.800 0.020 0.000 2.690 124 G HA2 0.531 4.495 3.960 0.007 0.000 0.291 124 G HA3 0.531 4.495 3.960 0.007 0.000 0.291 124 G C -2.042 172.872 174.900 0.023 0.000 1.403 124 G CA -0.368 44.745 45.100 0.021 0.000 0.864 124 G HN 0.413 nan 8.290 nan 0.000 0.480 125 V N 0.468 120.403 119.914 0.035 0.000 2.760 125 V HA 0.584 4.709 4.120 0.007 0.000 0.309 125 V C -0.699 175.434 176.094 0.065 0.000 1.077 125 V CA -0.566 61.764 62.300 0.051 0.000 0.910 125 V CB 1.838 33.715 31.823 0.091 0.000 1.008 125 V HN 0.671 nan 8.190 nan 0.000 0.424 126 I N 5.550 126.157 120.570 0.061 0.000 2.466 126 I HA 0.684 4.859 4.170 0.007 0.000 0.289 126 I C -0.404 175.820 176.117 0.179 0.000 1.026 126 I CA -0.400 60.972 61.300 0.120 0.000 1.078 126 I CB 1.755 39.764 38.000 0.015 0.000 1.249 126 I HN 0.725 nan 8.210 nan 0.000 0.429 127 M N 3.641 123.398 119.600 0.261 0.000 2.433 127 M HA 0.802 5.287 4.480 0.007 0.000 0.290 127 M C 0.165 176.425 176.300 -0.066 0.000 1.173 127 M CA -0.450 54.947 55.300 0.163 0.000 0.905 127 M CB 2.337 35.022 32.600 0.142 0.000 1.692 127 M HN 0.683 nan 8.290 nan 0.000 0.462 128 G N 1.470 110.203 108.800 -0.112 0.000 2.159 128 G HA2 -0.203 3.762 3.960 0.007 0.000 0.227 128 G HA3 -0.203 3.762 3.960 0.007 0.000 0.227 128 G C -0.291 174.326 174.900 -0.471 0.000 0.986 128 G CA 0.245 45.153 45.100 -0.319 0.000 0.651 128 G HN 0.748 nan 8.290 nan 0.000 0.523 129 F N 1.600 121.552 119.950 0.004 0.000 2.664 129 F HA 0.460 4.991 4.527 0.008 0.000 0.303 129 F C 2.003 177.817 175.800 0.022 0.000 1.092 129 F CA 0.685 58.688 58.000 0.005 0.000 1.305 129 F CB 0.340 39.335 39.000 -0.009 0.000 1.054 129 F HN 0.665 nan 8.300 nan 0.000 0.565 130 G N 1.721 110.609 108.800 0.147 0.000 2.574 130 G HA2 -0.322 3.642 3.960 0.007 0.000 0.282 130 G HA3 -0.322 3.642 3.960 0.007 0.000 0.282 130 G C -1.630 173.392 174.900 0.203 0.000 1.257 130 G CA -0.068 45.124 45.100 0.155 0.000 0.956 130 G HN 0.180 nan 8.290 nan 0.000 0.560 131 P HA -0.015 nan 4.420 nan 0.000 0.218 131 P C 2.233 179.679 177.300 0.244 0.000 1.148 131 P CA 1.263 64.521 63.100 0.262 0.000 0.822 131 P CB -0.063 31.717 31.700 0.134 0.000 0.784 132 L N -0.184 121.134 121.223 0.157 0.000 2.129 132 L HA -0.096 4.248 4.340 0.007 0.000 0.212 132 L C 2.178 179.063 176.870 0.025 0.000 1.087 132 L CA 2.164 57.057 54.840 0.087 0.000 0.757 132 L CB -1.586 40.528 42.059 0.092 0.000 0.896 132 L HN -0.035 nan 8.230 nan 0.000 0.434 133 G N -1.510 107.331 108.800 0.068 0.000 2.475 133 G HA2 -0.348 3.616 3.960 0.007 0.000 0.220 133 G HA3 -0.348 3.616 3.960 0.007 0.000 0.220 133 G C 1.351 176.154 174.900 -0.162 0.000 1.125 133 G CA 1.266 46.325 45.100 -0.068 0.000 0.755 133 G HN 0.531 nan 8.290 nan 0.000 0.565 134 Y N 0.796 121.081 120.300 -0.025 0.000 2.242 134 Y HA -0.044 4.511 4.550 0.008 0.000 0.291 134 Y C 2.820 178.636 175.900 -0.141 0.000 1.137 134 Y CA 1.194 59.272 58.100 -0.037 0.000 1.181 134 Y CB -0.078 38.399 38.460 0.029 0.000 0.989 134 Y HN 0.110 nan 8.280 nan 0.000 0.527 135 N N -0.209 118.441 118.700 -0.084 0.000 2.188 135 N HA -0.136 4.609 4.740 0.007 0.000 0.184 135 N C 1.657 176.871 175.510 -0.493 0.000 1.018 135 N CA 1.374 54.143 53.050 -0.469 0.000 0.858 135 N CB -0.378 37.803 38.487 -0.510 0.000 0.989 135 N HN 0.362 nan 8.380 nan 0.000 0.426 136 M N 0.133 119.559 119.600 -0.290 0.000 2.159 136 M HA -0.077 4.408 4.480 0.007 0.000 0.263 136 M C 2.092 178.283 176.300 -0.182 0.000 1.063 136 M CA 1.524 56.676 55.300 -0.245 0.000 1.110 136 M CB -0.211 32.209 32.600 -0.301 0.000 1.374 136 M HN 0.152 nan 8.290 nan 0.000 0.411 137 A N 0.006 122.734 122.820 -0.152 0.000 1.930 137 A HA -0.105 4.219 4.320 0.007 0.000 0.217 137 A C 2.070 179.618 177.584 -0.059 0.000 1.175 137 A CA 1.136 53.120 52.037 -0.089 0.000 0.627 137 A CB -0.639 18.320 19.000 -0.069 0.000 0.815 137 A HN 0.387 nan 8.150 nan 0.000 0.443 138 L N -0.367 120.799 121.223 -0.095 0.000 2.027 138 L HA -0.142 4.202 4.340 0.007 0.000 0.206 138 L C 2.553 179.429 176.870 0.010 0.000 1.074 138 L CA 2.502 57.310 54.840 -0.053 0.000 0.745 138 L CB -0.627 41.348 42.059 -0.141 0.000 0.898 138 L HN 0.587 nan 8.230 nan 0.000 0.433 139 M N -1.094 118.479 119.600 -0.044 0.000 2.082 139 M HA -0.267 4.217 4.480 0.007 0.000 0.258 139 M C 2.072 178.405 176.300 0.054 0.000 1.069 139 M CA 2.464 57.826 55.300 0.102 0.000 1.102 139 M CB -0.261 32.396 32.600 0.094 0.000 1.336 139 M HN 0.283 nan 8.290 nan 0.000 0.404 140 A N 0.222 123.042 122.820 0.001 0.000 1.898 140 A HA -0.189 4.135 4.320 0.007 0.000 0.216 140 A C 2.080 179.673 177.584 0.015 0.000 1.181 140 A CA 1.895 53.933 52.037 0.001 0.000 0.620 140 A CB -0.733 18.254 19.000 -0.022 0.000 0.819 140 A HN 0.678 nan 8.150 nan 0.000 0.442 141 M N -0.071 119.539 119.600 0.017 0.000 2.117 141 M HA -0.078 4.407 4.480 0.007 0.000 0.262 141 M C 1.899 178.220 176.300 0.034 0.000 1.065 141 M CA 1.702 57.016 55.300 0.024 0.000 1.114 141 M CB -0.638 31.977 32.600 0.026 0.000 1.361 141 M HN 0.112 nan 8.290 nan 0.000 0.408 142 V N 0.656 120.600 119.914 0.051 0.000 2.332 142 V HA -0.301 3.823 4.120 0.007 0.000 0.248 142 V C 2.202 178.320 176.094 0.041 0.000 1.055 142 V CA 2.291 64.624 62.300 0.055 0.000 1.038 142 V CB -1.222 30.653 31.823 0.086 0.000 0.651 142 V HN 0.613 nan 8.190 nan 0.000 0.450 143 N N -0.232 118.492 118.700 0.041 0.000 2.188 143 N HA -0.091 4.654 4.740 0.007 0.000 0.184 143 N C 1.649 177.172 175.510 0.022 0.000 1.018 143 N CA 1.242 54.310 53.050 0.030 0.000 0.858 143 N CB -0.179 38.325 38.487 0.029 0.000 0.989 143 N HN 0.472 nan 8.380 nan 0.000 0.426 144 I N 0.094 120.676 120.570 0.020 0.000 2.179 144 I HA -0.246 3.929 4.170 0.007 0.000 0.242 144 I C 1.839 177.966 176.117 0.016 0.000 1.088 144 I CA 0.877 62.187 61.300 0.017 0.000 1.357 144 I CB -0.180 37.829 38.000 0.015 0.000 1.051 144 I HN 0.204 nan 8.210 nan 0.000 0.409 145 L N 0.226 121.460 121.223 0.019 0.000 2.093 145 L HA -0.143 4.202 4.340 0.007 0.000 0.208 145 L C 2.785 179.664 176.870 0.014 0.000 1.085 145 L CA 1.094 55.944 54.840 0.017 0.000 0.755 145 L CB -0.651 41.419 42.059 0.019 0.000 0.904 145 L HN 0.230 nan 8.230 nan 0.000 0.435 146 A N -0.255 122.574 122.820 0.016 0.000 1.930 146 A HA -0.201 4.123 4.320 0.007 0.000 0.217 146 A C 2.182 179.772 177.584 0.011 0.000 1.175 146 A CA 1.405 53.450 52.037 0.013 0.000 0.627 146 A CB -0.359 18.650 19.000 0.015 0.000 0.815 146 A HN 0.397 nan 8.150 nan 0.000 0.443 147 E N -0.750 119.457 120.200 0.012 0.000 2.077 147 E HA -0.186 4.168 4.350 0.007 0.000 0.193 147 E C 2.050 178.655 176.600 0.009 0.000 0.989 147 E CA 1.470 57.876 56.400 0.010 0.000 0.800 147 E CB -0.224 29.483 29.700 0.011 0.000 0.746 147 E HN 0.678 nan 8.360 nan 0.000 0.452 148 M N 0.201 119.807 119.600 0.010 0.000 2.175 148 M HA -0.149 4.335 4.480 0.007 0.000 0.264 148 M C 2.312 178.617 176.300 0.007 0.000 1.063 148 M CA 1.199 56.504 55.300 0.009 0.000 1.119 148 M CB -0.051 32.556 32.600 0.010 0.000 1.377 148 M HN -0.126 nan 8.290 nan 0.000 0.415 149 K N 0.691 121.095 120.400 0.007 0.000 2.097 149 K HA -0.009 4.315 4.320 0.007 0.000 0.206 149 K C 0.702 177.305 176.600 0.004 0.000 1.049 149 K CA 1.041 57.331 56.287 0.005 0.000 0.933 149 K CB 0.059 32.562 32.500 0.005 0.000 0.717 149 K HN 0.302 nan 8.250 nan 0.000 0.442 150 A N 0.000 122.823 122.820 0.005 0.000 2.254 150 A HA 0.000 4.324 4.320 0.007 0.000 0.244 150 A CA 0.000 52.040 52.037 0.005 0.000 0.836 150 A CB 0.000 19.003 19.000 0.005 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486