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 3nuc_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTXKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.997 176.870 0.212 0.000 1.165 7 L CA 0.000 54.940 54.840 0.167 0.000 0.813 7 L CB 0.000 42.161 42.059 0.171 0.000 0.961 8 H N 2.208 121.348 119.070 0.116 0.000 2.966 8 H HA 0.279 nan 4.556 nan 0.000 0.347 8 H C -1.769 173.613 175.328 0.091 0.000 1.048 8 H CA 0.087 56.187 56.048 0.086 0.000 1.295 8 H CB 3.160 32.981 29.762 0.099 0.000 1.744 8 H HN 0.300 8.755 8.280 0.293 0.000 0.513 9 K N 3.638 123.781 120.400 -0.430 0.000 2.185 9 K HA 0.137 nan 4.320 nan 0.000 0.271 9 K C -0.697 175.609 176.600 -0.489 0.000 1.013 9 K CA -0.350 55.717 56.287 -0.367 0.000 0.943 9 K CB 0.833 33.133 32.500 -0.333 0.000 0.998 9 K HN 0.324 8.351 8.250 -0.371 0.000 0.468 10 E N 1.099 121.192 120.200 -0.177 0.000 2.314 10 E HA 0.449 nan 4.350 nan 0.000 0.272 10 E C -2.498 174.124 176.600 0.037 0.000 0.884 10 E CA -3.214 53.179 56.400 -0.011 0.000 0.753 10 E CB 2.851 32.705 29.700 0.256 0.000 1.213 10 E HN 0.190 8.482 8.360 -0.113 0.000 0.432 11 P HA 0.169 nan 4.420 nan 0.000 0.271 11 P C -2.005 175.347 177.300 0.087 0.000 1.218 11 P CA -0.059 63.064 63.100 0.037 0.000 0.780 11 P CB 0.377 32.092 31.700 0.025 0.000 0.901 12 A N 1.298 124.144 122.820 0.042 0.000 2.594 12 A HA 0.625 nan 4.320 nan 0.000 0.291 12 A C -2.264 175.328 177.584 0.014 0.000 1.105 12 A CA -0.781 51.288 52.037 0.054 0.000 0.694 12 A CB 3.701 22.675 19.000 -0.043 0.000 1.291 12 A HN -0.013 8.142 8.150 0.009 0.000 0.410 13 T N 0.850 115.419 114.554 0.025 0.000 2.841 13 T HA 0.429 nan 4.350 nan 0.000 0.285 13 T C -0.755 173.954 174.700 0.015 0.000 0.991 13 T CA -0.577 61.532 62.100 0.016 0.000 0.966 13 T CB 1.616 70.499 68.868 0.025 0.000 0.962 13 T HN 0.014 8.286 8.240 0.053 0.000 0.438 14 L N 6.830 128.054 121.223 0.002 0.000 2.499 14 L HA -0.007 nan 4.340 nan 0.000 0.273 14 L C -0.835 176.048 176.870 0.022 0.000 1.195 14 L CA 1.485 56.328 54.840 0.006 0.000 0.882 14 L CB 0.386 42.443 42.059 -0.003 0.000 1.133 14 L HN 0.602 8.830 8.230 -0.004 0.000 0.483 15 I N 4.903 125.495 120.570 0.035 0.000 3.136 15 I HA 0.100 nan 4.170 nan 0.000 0.262 15 I C -0.647 175.490 176.117 0.032 0.000 1.132 15 I CA 1.215 62.539 61.300 0.039 0.000 1.450 15 I CB 1.552 39.586 38.000 0.057 0.000 1.315 15 I HN 0.605 8.840 8.210 0.041 0.000 0.460 16 K N -1.449 118.973 120.400 0.036 0.000 2.570 16 K HA 0.140 nan 4.320 nan 0.000 0.256 16 K C -2.587 174.032 176.600 0.031 0.000 0.939 16 K CA -0.251 56.054 56.287 0.029 0.000 0.833 16 K CB 3.228 35.746 32.500 0.030 0.000 1.318 16 K HN -0.476 7.802 8.250 0.045 0.000 0.433 17 A N 5.850 128.684 122.820 0.023 0.000 2.366 17 A HA 0.397 nan 4.320 nan 0.000 0.272 17 A C -0.621 176.979 177.584 0.026 0.000 1.135 17 A CA 0.169 52.221 52.037 0.024 0.000 0.804 17 A CB 0.093 19.103 19.000 0.017 0.000 1.064 17 A HN 0.720 8.880 8.150 0.018 0.000 0.499 18 I N 2.086 122.675 120.570 0.031 0.000 2.900 18 I HA 0.220 nan 4.170 nan 0.000 0.251 18 I C 0.041 176.173 176.117 0.026 0.000 1.102 18 I CA 1.244 62.559 61.300 0.026 0.000 1.457 18 I CB 1.210 39.226 38.000 0.026 0.000 1.285 18 I HN 0.188 8.419 8.210 0.036 0.000 0.459 19 D N -3.452 116.967 120.400 0.031 0.000 2.921 19 D HA 0.140 nan 4.640 nan 0.000 0.329 19 D C 1.325 177.653 176.300 0.045 0.000 1.293 19 D CA -1.105 52.916 54.000 0.034 0.000 0.964 19 D CB 0.997 41.814 40.800 0.028 0.000 1.435 19 D HN -0.371 8.020 8.370 0.035 0.000 0.548 20 G N -3.373 105.457 108.800 0.050 0.000 2.442 20 G HA2 -0.332 nan 3.960 nan 0.000 0.219 20 G HA3 -0.332 nan 3.960 nan 0.000 0.219 20 G C 0.169 175.103 174.900 0.057 0.000 1.141 20 G CA 2.648 47.785 45.100 0.061 0.000 0.763 20 G HN 0.243 8.560 8.290 0.044 0.000 0.554 21 D N -3.368 117.061 120.400 0.047 0.000 2.500 21 D HA 0.211 nan 4.640 nan 0.000 0.217 21 D C -0.757 175.571 176.300 0.047 0.000 1.159 21 D CA -0.953 53.076 54.000 0.048 0.000 0.828 21 D CB 0.573 41.404 40.800 0.051 0.000 1.039 21 D HN -0.426 8.112 8.370 0.042 -0.143 0.512 25 L N 2.787 124.133 121.223 0.205 0.000 2.371 25 L HA 0.780 nan 4.340 nan 0.000 0.262 25 L C -1.887 175.105 176.870 0.202 0.000 1.006 25 L CA -1.412 53.513 54.840 0.141 0.000 0.818 25 L CB 4.429 46.487 42.059 -0.001 0.000 1.354 25 L HN 0.806 9.222 8.230 0.311 0.000 0.415 26 M N 1.931 121.619 119.600 0.145 0.000 2.077 26 M HA 0.302 nan 4.480 nan 0.000 0.348 26 M C -2.228 174.202 176.300 0.216 0.000 1.252 26 M CA -1.558 53.835 55.300 0.154 0.000 1.096 26 M CB 0.464 33.117 32.600 0.087 0.000 1.568 26 M HN 0.670 8.904 8.290 0.095 0.113 0.456 27 Y N 8.733 129.125 120.300 0.153 0.000 2.331 27 Y HA 0.225 nan 4.550 nan 0.000 0.334 27 Y C -1.199 174.798 175.900 0.161 0.000 0.960 27 Y CA -1.111 57.097 58.100 0.180 0.000 1.130 27 Y CB 2.481 41.155 38.460 0.356 0.000 1.164 27 Y HN 1.090 9.472 8.280 0.342 0.103 0.458 28 K N 7.505 127.543 120.400 -0.603 0.000 3.035 28 K HA -0.416 nan 4.320 nan 0.000 0.262 28 K C -0.279 176.217 176.600 -0.172 0.000 1.024 28 K CA 0.775 56.780 56.287 -0.470 0.000 0.748 28 K CB -1.452 30.645 32.500 -0.672 0.000 1.247 28 K HN 0.951 8.902 8.250 -0.499 0.000 0.482 29 G N -5.610 103.141 108.800 -0.083 0.000 2.241 29 G HA2 -0.335 nan 3.960 nan 0.000 0.244 29 G HA3 -0.335 nan 3.960 nan 0.000 0.244 29 G C -1.482 173.429 174.900 0.018 0.000 0.998 29 G CA 0.008 45.095 45.100 -0.023 0.000 0.621 29 G HN -0.100 8.128 8.290 -0.078 0.015 0.519 30 Q N 1.229 121.057 119.800 0.046 0.000 2.342 30 Q HA 0.580 nan 4.340 nan 0.000 0.267 30 Q C -2.768 173.319 176.000 0.146 0.000 1.038 30 Q CA -3.523 52.332 55.803 0.087 0.000 0.832 30 Q CB 0.986 29.775 28.738 0.085 0.000 1.323 30 Q HN -0.171 7.943 8.270 0.027 0.173 0.448 31 P HA 0.480 nan 4.420 nan 0.000 0.280 31 P C -1.294 176.099 177.300 0.155 0.000 1.244 31 P CA -0.299 62.886 63.100 0.142 0.000 0.784 31 P CB 0.579 32.336 31.700 0.095 0.000 0.913 32 M N -0.736 118.985 119.600 0.202 0.000 2.643 32 M HA 0.368 nan 4.480 nan 0.000 0.276 32 M C -2.245 174.160 176.300 0.176 0.000 1.200 32 M CA -0.295 55.094 55.300 0.149 0.000 0.863 32 M CB 3.413 36.080 32.600 0.110 0.000 1.711 32 M HN 0.611 9.051 8.290 0.250 0.000 0.492 33 T N -0.052 114.541 114.554 0.064 0.000 2.845 33 T HA 0.369 nan 4.350 nan 0.000 0.288 33 T C -1.338 173.349 174.700 -0.021 0.000 0.980 33 T CA -1.299 60.852 62.100 0.085 0.000 1.071 33 T CB 0.807 69.701 68.868 0.044 0.000 0.941 33 T HN 0.360 8.607 8.240 0.012 0.000 0.487 34 F N 3.497 123.452 119.950 0.010 0.000 2.522 34 F HA 0.798 nan 4.527 nan 0.000 0.324 34 F C -1.129 174.659 175.800 -0.020 0.000 1.077 34 F CA -1.156 56.835 58.000 -0.014 0.000 0.944 34 F CB 3.420 42.389 39.000 -0.051 0.000 1.175 34 F HN 0.085 8.573 8.300 0.314 0.000 0.468 35 R N 2.050 122.623 120.500 0.122 0.000 2.561 35 R HA 0.442 nan 4.340 nan 0.000 0.297 35 R C -1.547 174.786 176.300 0.056 0.000 0.969 35 R CA -2.252 53.885 56.100 0.061 0.000 0.879 35 R CB 2.839 33.143 30.300 0.007 0.000 1.178 35 R HN 0.965 9.293 8.270 0.096 0.000 0.445 36 L N 5.656 126.904 121.223 0.042 0.000 2.462 36 L HA 0.078 nan 4.340 nan 0.000 0.272 36 L C -0.083 176.778 176.870 -0.015 0.000 1.166 36 L CA 0.363 55.210 54.840 0.012 0.000 0.880 36 L CB -0.236 41.841 42.059 0.030 0.000 1.142 36 L HN 0.308 8.566 8.230 0.047 0.000 0.473 37 L N 3.881 125.036 121.223 -0.113 0.000 2.461 37 L HA -0.172 nan 4.340 nan 0.000 0.272 37 L C 0.314 177.181 176.870 -0.004 0.000 1.197 37 L CA 0.887 55.636 54.840 -0.152 0.000 0.836 37 L CB 0.448 42.189 42.059 -0.530 0.000 1.105 37 L HN 0.142 8.265 8.230 -0.178 0.000 0.477 38 L N -4.248 116.998 121.223 0.037 0.000 4.555 38 L HA -0.330 nan 4.340 nan 0.000 0.431 38 L C -0.689 176.228 176.870 0.078 0.000 1.136 38 L CA 0.811 55.698 54.840 0.078 0.000 0.972 38 L CB -1.969 40.184 42.059 0.155 0.000 1.999 38 L HN 0.454 8.691 8.230 0.011 0.000 0.900 39 V N -9.265 110.706 119.914 0.094 0.000 3.159 39 V HA 0.762 nan 4.120 nan 0.000 0.308 39 V C -2.332 173.830 176.094 0.114 0.000 1.190 39 V CA -3.006 59.339 62.300 0.075 0.000 1.037 39 V CB 4.548 36.408 31.823 0.062 0.000 1.060 39 V HN -0.981 7.224 8.190 0.107 0.049 0.437 40 D N 0.710 121.147 120.400 0.062 0.000 2.602 40 D HA 0.517 nan 4.640 nan 0.000 0.245 40 D C -1.267 175.048 176.300 0.024 0.000 1.325 40 D CA -0.771 53.281 54.000 0.087 0.000 0.952 40 D CB 3.708 44.553 40.800 0.075 0.000 1.317 40 D HN 0.149 8.531 8.370 0.020 0.000 0.577 41 T N 2.214 116.787 114.554 0.032 0.000 2.918 41 T HA 0.501 nan 4.350 nan 0.000 0.283 41 T C -1.813 172.894 174.700 0.012 0.000 1.001 41 T CA -3.159 58.944 62.100 0.004 0.000 1.041 41 T CB -0.712 68.165 68.868 0.016 0.000 1.028 41 T HN -0.264 8.267 8.240 0.054 -0.258 0.511 42 P HA -0.021 nan 4.420 nan 0.000 0.269 42 P C -1.331 175.981 177.300 0.020 0.000 1.215 42 P CA -0.313 62.792 63.100 0.009 0.000 0.780 42 P CB 0.672 32.382 31.700 0.016 0.000 0.898 43 E N 2.582 122.794 120.200 0.020 0.000 2.383 43 E HA -0.046 nan 4.350 nan 0.000 0.264 43 E C 0.855 177.468 176.600 0.022 0.000 1.050 43 E CA 0.393 56.809 56.400 0.026 0.000 0.896 43 E CB 1.676 31.396 29.700 0.033 0.000 0.982 43 E HN 0.012 8.693 8.360 0.015 -0.312 0.424 44 T N -1.408 113.160 114.554 0.025 0.000 3.130 44 T HA 0.324 nan 4.350 nan 0.000 0.288 44 T C -0.057 174.652 174.700 0.017 0.000 0.936 44 T CA 0.427 62.537 62.100 0.016 0.000 0.897 44 T CB 0.083 68.958 68.868 0.012 0.000 1.178 44 T HN 0.095 8.352 8.240 0.029 0.000 0.543 45 K N 0.537 120.954 120.400 0.030 0.000 2.363 45 K HA 0.180 nan 4.320 nan 0.000 0.215 45 K C -0.402 176.216 176.600 0.029 0.000 1.179 45 K CA -0.117 56.182 56.287 0.020 0.000 0.856 45 K CB 1.434 33.942 32.500 0.014 0.000 1.371 45 K HN -0.315 8.199 8.250 0.043 -0.239 0.455 46 H N 3.800 122.856 119.070 -0.023 0.000 3.046 46 H HA 0.086 nan 4.556 nan 0.000 0.303 46 H C -0.792 174.529 175.328 -0.012 0.000 1.002 46 H CA -0.238 55.797 56.048 -0.021 0.000 1.460 46 H CB 0.473 30.220 29.762 -0.025 0.000 1.493 46 H HN -0.632 8.028 8.280 0.157 -0.286 0.559 47 P HA -0.198 nan 4.420 nan 0.000 0.218 47 P C 0.087 177.478 177.300 0.152 0.000 1.148 47 P CA 1.947 65.064 63.100 0.028 0.000 0.822 47 P CB 0.216 31.875 31.700 -0.068 0.000 0.784 48 K N -2.339 118.303 120.400 0.403 0.000 2.147 48 K HA -0.207 nan 4.320 nan 0.000 0.205 48 K C 1.260 177.930 176.600 0.117 0.000 1.049 48 K CA 2.111 58.547 56.287 0.248 0.000 0.936 48 K CB 0.401 33.029 32.500 0.214 0.000 0.722 48 K HN -0.316 8.330 8.250 0.700 0.024 0.446 49 K N -4.602 115.872 120.400 0.123 0.000 2.348 49 K HA -0.021 nan 4.320 nan 0.000 0.194 49 K C 0.283 176.911 176.600 0.046 0.000 1.052 49 K CA -0.177 56.138 56.287 0.047 0.000 1.004 49 K CB 1.700 34.210 32.500 0.016 0.000 0.873 49 K HN -0.564 7.706 8.250 0.230 0.118 0.523 50 G N 0.096 108.935 108.800 0.066 0.000 2.752 50 G HA2 -0.408 nan 3.960 nan 0.000 0.234 50 G HA3 -0.408 nan 3.960 nan 0.000 0.234 50 G C -1.268 173.646 174.900 0.022 0.000 1.367 50 G CA -0.405 44.716 45.100 0.035 0.000 0.879 50 G HN -0.424 7.841 8.290 0.107 0.090 0.563 51 V N 1.663 121.580 119.914 0.005 0.000 2.372 51 V HA -0.093 nan 4.120 nan 0.000 0.261 51 V C -0.381 175.703 176.094 -0.016 0.000 1.055 51 V CA 0.030 62.327 62.300 -0.005 0.000 0.930 51 V CB -0.743 31.071 31.823 -0.015 0.000 1.031 51 V HN 0.090 8.280 8.190 0.000 0.000 0.479 52 E N 8.323 128.516 120.200 -0.011 0.000 2.349 52 E HA 0.114 nan 4.350 nan 0.000 0.262 52 E C -0.136 176.439 176.600 -0.042 0.000 1.088 52 E CA -0.821 55.567 56.400 -0.020 0.000 0.899 52 E CB 1.520 31.215 29.700 -0.007 0.000 1.044 52 E HN 0.422 8.673 8.360 -0.000 0.109 0.420 53 K N 1.647 122.007 120.400 -0.066 0.000 2.484 53 K HA -0.227 nan 4.320 nan 0.000 0.280 53 K C 0.255 176.814 176.600 -0.068 0.000 1.013 53 K CA 1.468 57.649 56.287 -0.176 0.000 1.029 53 K CB -0.198 32.186 32.500 -0.194 0.000 0.902 53 K HN 0.473 8.694 8.250 -0.049 0.000 0.481 54 Y N -1.440 118.820 120.300 -0.067 0.000 4.936 54 Y HA -0.347 nan 4.550 nan 0.000 0.260 54 Y C 0.929 176.794 175.900 -0.057 0.000 0.928 54 Y CA 1.369 59.425 58.100 -0.074 0.000 1.869 54 Y CB -1.994 36.395 38.460 -0.119 0.000 1.344 54 Y HN 0.276 8.289 8.280 -0.446 0.000 0.521 55 G N -0.823 108.004 108.800 0.045 0.000 2.480 55 G HA2 -0.239 nan 3.960 nan 0.000 0.216 55 G HA3 -0.239 nan 3.960 nan 0.000 0.216 55 G C -1.530 173.390 174.900 0.033 0.000 1.200 55 G CA 2.788 47.907 45.100 0.032 0.000 0.782 55 G HN 0.168 8.273 8.290 0.001 0.186 0.554 56 P HA -0.180 nan 4.420 nan 0.000 0.218 56 P C 1.511 178.839 177.300 0.047 0.000 1.149 56 P CA 2.465 65.577 63.100 0.020 0.000 0.817 56 P CB -0.166 31.531 31.700 -0.005 0.000 0.785 57 E N -1.687 118.552 120.200 0.066 0.000 2.047 57 E HA -0.285 nan 4.350 nan 0.000 0.191 57 E C 1.823 178.497 176.600 0.123 0.000 0.987 57 E CA 3.595 60.059 56.400 0.107 0.000 0.799 57 E CB -1.029 28.768 29.700 0.162 0.000 0.752 57 E HN -0.029 8.248 8.360 0.054 0.116 0.449 58 A N -0.397 122.478 122.820 0.092 0.000 1.902 58 A HA -0.274 nan 4.320 nan 0.000 0.217 58 A C 2.177 179.834 177.584 0.121 0.000 1.181 58 A CA 3.189 55.272 52.037 0.076 0.000 0.623 58 A CB -0.852 18.166 19.000 0.029 0.000 0.818 58 A HN 0.331 8.536 8.150 0.091 0.000 0.443 59 S N -0.621 115.133 115.700 0.089 0.000 2.359 59 S HA -0.436 nan 4.470 nan 0.000 0.224 59 S C 2.051 176.705 174.600 0.089 0.000 1.035 59 S CA 3.474 61.720 58.200 0.077 0.000 1.018 59 S CB -0.117 63.113 63.200 0.050 0.000 0.876 59 S HN -0.263 8.090 8.310 0.072 0.000 0.448 60 A N 1.495 124.373 122.820 0.097 0.000 1.902 60 A HA -0.228 nan 4.320 nan 0.000 0.217 60 A C 1.605 179.252 177.584 0.105 0.000 1.181 60 A CA 2.886 54.974 52.037 0.084 0.000 0.623 60 A CB -0.860 18.187 19.000 0.079 0.000 0.818 60 A HN -0.414 7.793 8.150 0.095 0.000 0.443 61 F N -1.187 118.770 119.950 0.012 0.000 2.075 61 F HA -0.469 nan 4.527 nan 0.000 0.297 61 F C 1.724 177.526 175.800 0.004 0.000 1.113 61 F CA 4.350 62.355 58.000 0.008 0.000 1.218 61 F CB 0.305 39.310 39.000 0.009 0.000 0.984 61 F HN -0.045 8.433 8.300 0.295 0.000 0.472 62 T N 2.255 116.951 114.554 0.237 0.000 2.708 62 T HA -0.467 nan 4.350 nan 0.000 0.266 62 T C 1.699 176.406 174.700 0.012 0.000 1.037 62 T CA 5.051 67.224 62.100 0.121 0.000 1.146 62 T CB -0.676 68.267 68.868 0.125 0.000 0.865 62 T HN -0.099 8.325 8.240 0.307 0.000 0.435 63 K N 1.118 121.529 120.400 0.018 0.000 2.020 63 K HA -0.453 nan 4.320 nan 0.000 0.212 63 K C 2.003 178.578 176.600 -0.042 0.000 1.050 63 K CA 3.624 59.908 56.287 -0.004 0.000 0.929 63 K CB -0.006 32.499 32.500 0.008 0.000 0.714 63 K HN -0.097 8.183 8.250 0.050 0.000 0.443 64 K N -1.333 119.023 120.400 -0.074 0.000 2.032 64 K HA -0.333 nan 4.320 nan 0.000 0.209 64 K C 2.430 178.945 176.600 -0.142 0.000 1.048 64 K CA 2.711 58.930 56.287 -0.113 0.000 0.927 64 K CB -0.427 31.978 32.500 -0.159 0.000 0.712 64 K HN -0.225 7.988 8.250 -0.061 0.000 0.441 65 M N -1.121 118.355 119.600 -0.206 0.000 2.108 65 M HA -0.367 nan 4.480 nan 0.000 0.261 65 M C 1.586 177.829 176.300 -0.095 0.000 1.066 65 M CA 3.688 58.876 55.300 -0.187 0.000 1.107 65 M CB 0.416 32.879 32.600 -0.229 0.000 1.356 65 M HN -0.419 7.721 8.290 -0.250 0.000 0.406 66 V N -7.855 112.021 119.914 -0.064 0.000 2.649 66 V HA -0.088 nan 4.120 nan 0.000 0.248 66 V C 2.542 178.615 176.094 -0.034 0.000 1.054 66 V CA 2.090 64.366 62.300 -0.040 0.000 1.073 66 V CB -0.621 31.186 31.823 -0.026 0.000 0.699 66 V HN -0.013 8.140 8.190 -0.062 0.000 0.463 67 E N 1.481 121.660 120.200 -0.036 0.000 2.152 67 E HA -0.222 nan 4.350 nan 0.000 0.192 67 E C 1.775 178.357 176.600 -0.030 0.000 0.983 67 E CA 2.602 58.986 56.400 -0.027 0.000 0.818 67 E CB -0.087 29.598 29.700 -0.024 0.000 0.758 67 E HN 0.341 8.675 8.360 -0.043 0.000 0.467 68 N N -2.697 115.978 118.700 -0.042 0.000 2.398 68 N HA -0.018 nan 4.740 nan 0.000 0.188 68 N C -1.078 174.412 175.510 -0.034 0.000 1.122 68 N CA 0.044 53.070 53.050 -0.039 0.000 0.866 68 N CB 0.418 38.874 38.487 -0.051 0.000 0.970 68 N HN -0.551 7.797 8.380 -0.054 0.000 0.462 69 A N -1.298 121.503 122.820 -0.031 0.000 2.371 69 A HA 0.076 nan 4.320 nan 0.000 0.257 69 A C -0.280 177.294 177.584 -0.016 0.000 1.089 69 A CA -0.329 51.694 52.037 -0.023 0.000 0.794 69 A CB 0.699 19.687 19.000 -0.020 0.000 1.029 69 A HN -0.635 7.433 8.150 -0.034 0.062 0.488 70 K N 0.017 120.410 120.400 -0.012 0.000 2.186 70 K HA -0.134 nan 4.320 nan 0.000 0.202 70 K C 0.131 176.726 176.600 -0.008 0.000 1.052 70 K CA 1.586 57.867 56.287 -0.010 0.000 0.965 70 K CB 0.540 33.034 32.500 -0.009 0.000 0.746 70 K HN 0.092 8.769 8.250 -0.012 -0.434 0.457 71 K N -1.811 118.585 120.400 -0.007 0.000 2.468 71 K HA 0.285 nan 4.320 nan 0.000 0.252 71 K C -2.090 174.508 176.600 -0.002 0.000 0.932 71 K CA -0.694 55.589 56.287 -0.006 0.000 0.794 71 K CB 3.215 35.711 32.500 -0.008 0.000 1.241 71 K HN -0.443 8.007 8.250 -0.006 -0.204 0.428 72 I N 2.846 123.411 120.570 -0.008 0.000 2.509 72 I HA 0.530 nan 4.170 nan 0.000 0.293 72 I C -1.668 174.439 176.117 -0.017 0.000 1.020 72 I CA -0.970 60.323 61.300 -0.012 0.000 1.088 72 I CB 2.989 40.968 38.000 -0.036 0.000 1.267 72 I HN 0.634 8.839 8.210 -0.010 0.000 0.430 73 E N 4.621 124.824 120.200 0.004 0.000 2.293 73 E HA 0.758 nan 4.350 nan 0.000 0.270 73 E C -1.714 174.878 176.600 -0.014 0.000 0.879 73 E CA -1.589 54.804 56.400 -0.011 0.000 0.756 73 E CB 3.981 33.663 29.700 -0.031 0.000 1.208 73 E HN 0.161 8.549 8.360 0.046 0.000 0.428 74 V N -1.618 118.221 119.914 -0.125 0.000 2.581 74 V HA 0.868 nan 4.120 nan 0.000 0.303 74 V C -2.068 173.916 176.094 -0.184 0.000 1.041 74 V CA -3.103 59.028 62.300 -0.283 0.000 0.907 74 V CB 2.206 33.608 31.823 -0.702 0.000 0.994 74 V HN 0.963 8.986 8.190 -0.103 0.105 0.442 75 E N 4.930 125.066 120.200 -0.107 0.000 2.325 75 E HA 0.483 nan 4.350 nan 0.000 0.248 75 E C -1.181 175.451 176.600 0.054 0.000 0.912 75 E CA -1.612 54.837 56.400 0.082 0.000 0.782 75 E CB 3.500 33.424 29.700 0.373 0.000 1.264 75 E HN 0.225 8.520 8.360 -0.108 0.000 0.417 76 F N 5.560 125.618 119.950 0.179 0.000 2.450 76 F HA 0.163 nan 4.527 nan 0.000 0.339 76 F C -0.417 175.477 175.800 0.156 0.000 1.146 76 F CA 1.525 59.598 58.000 0.122 0.000 1.267 76 F CB 0.521 39.580 39.000 0.099 0.000 1.178 76 F HN 0.503 8.926 8.300 0.205 0.000 0.585 77 D N 0.584 121.159 120.400 0.291 0.000 2.507 77 D HA 0.115 nan 4.640 nan 0.000 0.280 77 D C 0.385 176.795 176.300 0.185 0.000 1.219 77 D CA -1.124 53.018 54.000 0.236 0.000 1.085 77 D CB 2.402 43.304 40.800 0.171 0.000 1.134 77 D HN 0.260 8.788 8.370 0.262 0.000 0.583 78 K N -1.693 118.785 120.400 0.130 0.000 2.426 78 K HA 0.025 nan 4.320 nan 0.000 0.193 78 K C 0.654 177.295 176.600 0.069 0.000 1.028 78 K CA 0.479 56.822 56.287 0.093 0.000 1.047 78 K CB 0.327 32.870 32.500 0.072 0.000 0.821 78 K HN 0.213 8.536 8.250 0.122 0.000 0.513 79 G N 1.536 110.380 108.800 0.073 0.000 2.945 79 G HA2 0.162 nan 3.960 nan 0.000 0.156 79 G HA3 0.162 nan 3.960 nan 0.000 0.156 79 G C -1.557 173.364 174.900 0.035 0.000 1.375 79 G CA -0.695 44.436 45.100 0.051 0.000 1.039 79 G HN -0.025 8.549 8.290 0.092 -0.229 0.586 80 Q N -1.151 118.663 119.800 0.024 0.000 2.361 80 Q HA -0.120 nan 4.340 nan 0.000 0.276 80 Q C -0.075 175.934 176.000 0.015 0.000 1.022 80 Q CA 1.209 57.011 55.803 -0.001 0.000 0.898 80 Q CB 0.479 29.209 28.738 -0.014 0.000 1.246 80 Q HN 0.004 8.293 8.270 0.031 0.000 0.410 81 R N -1.076 119.400 120.500 -0.040 0.000 2.312 81 R HA 0.041 nan 4.340 nan 0.000 0.205 81 R C -0.561 175.740 176.300 0.001 0.000 0.904 81 R CA 0.510 56.589 56.100 -0.035 0.000 1.052 81 R CB 0.806 30.861 30.300 -0.407 0.000 1.014 81 R HN 0.527 8.750 8.270 -0.078 0.000 0.503 82 T N -6.687 107.844 114.554 -0.039 0.000 2.900 82 T HA 0.491 nan 4.350 nan 0.000 0.303 82 T C -1.526 173.150 174.700 -0.040 0.000 1.142 82 T CA -2.625 59.441 62.100 -0.056 0.000 1.007 82 T CB 2.693 71.511 68.868 -0.083 0.000 1.156 82 T HN -0.691 7.522 8.240 -0.045 0.000 0.490 83 D N 1.408 121.789 120.400 -0.032 0.000 2.529 83 D HA 0.346 nan 4.640 nan 0.000 0.273 83 D C 1.252 177.501 176.300 -0.084 0.000 1.197 83 D CA -2.058 51.924 54.000 -0.031 0.000 1.070 83 D CB 1.232 42.047 40.800 0.026 0.000 1.134 83 D HN 0.185 8.534 8.370 -0.034 0.000 0.590 84 K N -2.936 117.354 120.400 -0.182 0.000 2.360 84 K HA -0.232 nan 4.320 nan 0.000 0.201 84 K C 0.189 176.556 176.600 -0.387 0.000 1.046 84 K CA 2.494 58.584 56.287 -0.328 0.000 0.945 84 K CB -0.466 31.752 32.500 -0.471 0.000 0.750 84 K HN 0.547 8.695 8.250 -0.170 0.000 0.464 85 Y N -2.074 118.195 120.300 -0.051 0.000 2.461 85 Y HA -0.011 nan 4.550 nan 0.000 0.277 85 Y C -0.066 175.805 175.900 -0.048 0.000 1.182 85 Y CA -1.041 57.034 58.100 -0.042 0.000 1.276 85 Y CB -0.092 38.345 38.460 -0.038 0.000 1.087 85 Y HN -0.751 7.635 8.280 -0.052 -0.137 0.519 86 G N -0.802 108.017 108.800 0.032 0.000 2.143 86 G HA2 -0.407 nan 3.960 nan 0.000 0.248 86 G HA3 -0.407 nan 3.960 nan 0.000 0.248 86 G C -0.383 174.493 174.900 -0.040 0.000 0.991 86 G CA 0.123 45.218 45.100 -0.009 0.000 0.689 86 G HN -0.072 8.024 8.290 -0.018 0.183 0.522 87 R N 0.429 120.912 120.500 -0.028 0.000 2.357 87 R HA 0.092 nan 4.340 nan 0.000 0.296 87 R C 0.064 176.229 176.300 -0.225 0.000 1.052 87 R CA -0.840 55.192 56.100 -0.114 0.000 0.988 87 R CB 0.666 30.940 30.300 -0.042 0.000 1.025 87 R HN -0.331 8.209 8.270 0.034 -0.249 0.469 88 G N 1.435 109.907 108.800 -0.547 0.000 2.441 88 G HA2 0.168 nan 3.960 nan 0.000 0.243 88 G HA3 0.168 nan 3.960 nan 0.000 0.243 88 G C -2.316 172.435 174.900 -0.248 0.000 1.281 88 G CA -0.258 44.448 45.100 -0.657 0.000 0.854 88 G HN 0.606 8.467 8.290 -0.714 0.000 0.560 89 L N 4.573 125.817 121.223 0.035 0.000 2.294 89 L HA 0.596 nan 4.340 nan 0.000 0.283 89 L C -2.228 174.672 176.870 0.051 0.000 1.015 89 L CA -0.711 54.161 54.840 0.054 0.000 0.831 89 L CB 0.056 42.141 42.059 0.043 0.000 1.217 89 L HN 0.361 8.581 8.230 0.158 0.105 0.420 90 A N 1.986 124.769 122.820 -0.061 0.000 2.588 90 A HA 0.623 nan 4.320 nan 0.000 0.290 90 A C -2.254 175.149 177.584 -0.303 0.000 1.136 90 A CA -0.674 51.212 52.037 -0.251 0.000 0.681 90 A CB 3.607 22.378 19.000 -0.381 0.000 1.282 90 A HN -0.130 8.016 8.150 -0.006 0.000 0.421 91 Y N -2.571 117.714 120.300 -0.025 0.000 2.326 91 Y HA 0.458 nan 4.550 nan 0.000 0.337 91 Y C -1.117 174.687 175.900 -0.160 0.000 1.023 91 Y CA -0.995 57.069 58.100 -0.060 0.000 1.143 91 Y CB 1.046 39.561 38.460 0.092 0.000 1.183 91 Y HN 0.133 8.281 8.280 -0.042 0.106 0.485 92 I N 2.114 122.600 120.570 -0.139 0.000 2.404 92 I HA 0.452 nan 4.170 nan 0.000 0.293 92 I C -1.454 174.491 176.117 -0.286 0.000 0.992 92 I CA -2.283 58.926 61.300 -0.152 0.000 1.149 92 I CB 1.417 39.331 38.000 -0.142 0.000 1.315 92 I HN 0.126 8.528 8.210 -0.129 -0.269 0.446 93 Y N 5.315 125.588 120.300 -0.045 0.000 2.352 93 Y HA 0.356 nan 4.550 nan 0.000 0.339 93 Y C -1.670 174.204 175.900 -0.044 0.000 0.992 93 Y CA -1.967 56.113 58.100 -0.034 0.000 1.100 93 Y CB 2.368 40.803 38.460 -0.042 0.000 1.192 93 Y HN 0.866 9.275 8.280 0.215 0.000 0.458 94 A N 3.094 125.965 122.820 0.085 0.000 2.293 94 A HA 0.357 nan 4.320 nan 0.000 0.312 94 A C -0.822 176.789 177.584 0.044 0.000 1.309 94 A CA -1.414 50.644 52.037 0.035 0.000 0.839 94 A CB 0.653 19.650 19.000 -0.005 0.000 1.155 94 A HN 0.971 9.056 8.150 0.069 0.106 0.501 95 D N 5.955 126.377 120.400 0.036 0.000 2.689 95 D HA -0.413 nan 4.640 nan 0.000 0.237 95 D C 0.119 176.443 176.300 0.039 0.000 1.148 95 D CA 1.516 55.530 54.000 0.023 0.000 0.656 95 D CB -1.802 39.002 40.800 0.006 0.000 1.050 95 D HN 0.948 9.336 8.370 0.030 0.000 0.426 96 G N -7.020 101.823 108.800 0.072 0.000 2.205 96 G HA2 -0.511 nan 3.960 nan 0.000 0.261 96 G HA3 -0.511 nan 3.960 nan 0.000 0.261 96 G C -0.805 174.211 174.900 0.194 0.000 0.980 96 G CA 0.152 45.303 45.100 0.085 0.000 0.632 96 G HN 0.517 8.853 8.290 0.085 0.005 0.533 97 K N 1.635 122.132 120.400 0.161 0.000 2.211 97 K HA 0.190 nan 4.320 nan 0.000 0.275 97 K C -0.913 175.719 176.600 0.054 0.000 1.024 97 K CA -1.531 54.829 56.287 0.122 0.000 0.887 97 K CB 0.994 33.532 32.500 0.062 0.000 1.084 97 K HN -0.169 7.949 8.250 0.116 0.201 0.463 98 M N 5.780 125.344 119.600 -0.060 0.000 2.251 98 M HA -0.052 nan 4.480 nan 0.000 0.346 98 M C 0.543 176.749 176.300 -0.156 0.000 1.499 98 M CA 0.965 56.027 55.300 -0.397 0.000 1.128 98 M CB 0.351 32.674 32.600 -0.462 0.000 1.809 98 M HN 0.696 9.008 8.290 0.038 0.000 0.464 99 V N 7.313 127.142 119.914 -0.142 0.000 2.332 99 V HA -0.604 nan 4.120 nan 0.000 0.248 99 V C 1.643 177.749 176.094 0.020 0.000 1.055 99 V CA 4.594 66.888 62.300 -0.009 0.000 1.038 99 V CB -0.852 30.967 31.823 -0.007 0.000 0.651 99 V HN 0.971 9.023 8.190 -0.230 0.000 0.450 100 N N -1.545 117.147 118.700 -0.013 0.000 2.061 100 N HA -0.399 nan 4.740 nan 0.000 0.193 100 N C 1.899 177.431 175.510 0.036 0.000 1.030 100 N CA 3.670 56.745 53.050 0.040 0.000 0.856 100 N CB -0.756 37.800 38.487 0.115 0.000 1.023 100 N HN -0.028 8.298 8.380 -0.074 0.010 0.424 101 E N 0.096 120.312 120.200 0.025 0.000 2.047 101 E HA -0.274 nan 4.350 nan 0.000 0.191 101 E C 1.504 178.110 176.600 0.009 0.000 0.987 101 E CA 2.511 58.922 56.400 0.018 0.000 0.799 101 E CB -0.332 29.411 29.700 0.071 0.000 0.752 101 E HN -0.616 7.742 8.360 -0.004 0.000 0.449 102 A N -0.152 122.699 122.820 0.052 0.000 1.903 102 A HA -0.308 nan 4.320 nan 0.000 0.219 102 A C 2.592 180.163 177.584 -0.022 0.000 1.191 102 A CA 3.155 55.258 52.037 0.110 0.000 0.638 102 A CB -0.817 18.347 19.000 0.274 0.000 0.823 102 A HN -0.087 8.094 8.150 0.051 0.000 0.451 103 L N -3.109 118.086 121.223 -0.047 0.000 2.056 103 L HA -0.401 nan 4.340 nan 0.000 0.207 103 L C 2.128 178.890 176.870 -0.180 0.000 1.078 103 L CA 3.112 57.823 54.840 -0.215 0.000 0.749 103 L CB -0.156 41.853 42.059 -0.082 0.000 0.901 103 L HN -0.309 7.940 8.230 0.038 0.004 0.433 104 V N -0.706 119.162 119.914 -0.077 0.000 2.343 104 V HA -0.435 nan 4.120 nan 0.000 0.247 104 V C 2.921 178.994 176.094 -0.035 0.000 1.051 104 V CA 3.924 66.205 62.300 -0.031 0.000 1.036 104 V CB -0.883 30.935 31.823 -0.008 0.000 0.654 104 V HN -0.585 7.578 8.190 -0.045 0.000 0.451 105 R N 0.388 120.849 120.500 -0.065 0.000 2.120 105 R HA -0.242 nan 4.340 nan 0.000 0.234 105 R C 1.784 178.041 176.300 -0.071 0.000 1.123 105 R CA 2.275 58.339 56.100 -0.060 0.000 0.975 105 R CB -0.373 29.899 30.300 -0.046 0.000 0.866 105 R HN 0.416 8.647 8.270 -0.065 0.000 0.446 106 Q N -4.761 114.945 119.800 -0.156 0.000 2.403 106 Q HA 0.066 nan 4.340 nan 0.000 0.203 106 Q C 0.708 176.594 176.000 -0.190 0.000 0.932 106 Q CA -0.505 55.172 55.803 -0.209 0.000 0.945 106 Q CB 0.308 28.767 28.738 -0.464 0.000 1.045 106 Q HN -0.645 7.388 8.270 -0.204 0.115 0.511 107 G N -2.392 106.338 108.800 -0.117 0.000 2.176 107 G HA2 -0.355 nan 3.960 nan 0.000 0.252 107 G HA3 -0.355 nan 3.960 nan 0.000 0.252 107 G C -0.570 174.106 174.900 -0.374 0.000 1.024 107 G CA 0.781 45.794 45.100 -0.145 0.000 0.755 107 G HN -0.129 7.933 8.290 -0.067 0.188 0.507 108 L N -2.469 118.566 121.223 -0.313 0.000 2.693 108 L HA 0.235 nan 4.340 nan 0.000 0.235 108 L C -1.864 174.883 176.870 -0.204 0.000 1.127 108 L CA -0.667 53.994 54.840 -0.297 0.000 0.914 108 L CB 0.187 42.053 42.059 -0.320 0.000 1.193 108 L HN -0.163 7.884 8.230 -0.271 0.020 0.502 109 A N -3.393 119.320 122.820 -0.177 0.000 2.604 109 A HA 0.306 nan 4.320 nan 0.000 0.295 109 A C -2.560 174.992 177.584 -0.053 0.000 1.067 109 A CA -0.608 51.368 52.037 -0.102 0.000 0.683 109 A CB 2.760 21.731 19.000 -0.049 0.000 1.281 109 A HN -0.823 7.159 8.150 -0.179 0.061 0.407 110 K N -0.848 119.533 120.400 -0.032 0.000 2.208 110 K HA 0.572 nan 4.320 nan 0.000 0.247 110 K C -0.653 175.967 176.600 0.034 0.000 0.953 110 K CA -1.941 54.383 56.287 0.063 0.000 0.837 110 K CB 2.566 35.076 32.500 0.017 0.000 1.131 110 K HN -0.162 8.057 8.250 -0.052 0.000 0.431 111 V N 2.299 122.247 119.914 0.056 0.000 2.521 111 V HA 0.053 nan 4.120 nan 0.000 0.286 111 V C -0.965 175.095 176.094 -0.057 0.000 1.034 111 V CA 0.897 63.204 62.300 0.012 0.000 1.045 111 V CB -1.193 30.640 31.823 0.016 0.000 0.974 111 V HN 0.004 8.616 8.190 0.109 -0.357 0.480 112 A N 6.995 129.750 122.820 -0.109 0.000 2.588 112 A HA 0.340 nan 4.320 nan 0.000 0.290 112 A C -2.311 175.110 177.584 -0.271 0.000 1.136 112 A CA -0.190 51.668 52.037 -0.300 0.000 0.681 112 A CB 2.620 21.296 19.000 -0.541 0.000 1.282 112 A HN -0.217 7.777 8.150 -0.048 0.128 0.421 113 Y N -5.259 114.880 120.300 -0.269 0.000 3.168 113 Y HA -0.285 nan 4.550 nan 0.000 0.207 113 Y C -1.026 174.379 175.900 -0.826 0.000 1.280 113 Y CA -0.256 57.451 58.100 -0.656 0.000 1.235 113 Y CB -2.797 35.411 38.460 -0.421 0.000 1.370 113 Y HN 0.083 7.920 8.280 -0.739 0.000 0.537 114 V N 0.126 119.790 119.914 -0.417 0.000 2.352 114 V HA -0.084 nan 4.120 nan 0.000 0.253 114 V C -0.349 175.665 176.094 -0.133 0.000 1.083 114 V CA -0.440 61.738 62.300 -0.204 0.000 0.993 114 V CB -1.722 30.063 31.823 -0.064 0.000 1.111 114 V HN -0.436 7.556 8.190 -0.330 0.000 0.490 115 Y N 7.431 127.785 120.300 0.091 0.000 2.334 115 Y HA 0.204 nan 4.550 nan 0.000 0.336 115 Y C -0.680 175.253 175.900 0.055 0.000 0.960 115 Y CA -2.669 55.472 58.100 0.068 0.000 1.164 115 Y CB 1.031 39.529 38.460 0.063 0.000 1.155 115 Y HN -0.314 7.938 8.280 -0.047 0.000 0.478 116 K N 6.484 127.003 120.400 0.199 0.000 2.355 116 K HA 0.087 nan 4.320 nan 0.000 0.270 116 K C -1.437 175.228 176.600 0.109 0.000 1.003 116 K CA -0.755 55.608 56.287 0.125 0.000 0.957 116 K CB -0.404 32.151 32.500 0.092 0.000 0.939 116 K HN 0.516 8.891 8.250 0.207 0.000 0.482 117 P HA 0.124 nan 4.420 nan 0.000 0.258 117 P C -1.119 176.236 177.300 0.091 0.000 1.416 117 P CA -0.059 63.088 63.100 0.078 0.000 0.927 117 P CB 0.195 31.930 31.700 0.059 0.000 1.444 118 N N 3.893 122.660 118.700 0.111 0.000 3.303 118 N HA -0.017 nan 4.740 nan 0.000 0.304 118 N C -1.435 174.150 175.510 0.125 0.000 1.302 118 N CA -0.290 52.827 53.050 0.112 0.000 1.213 118 N CB -1.703 36.846 38.487 0.103 0.000 1.481 118 N HN -0.007 8.365 8.380 0.128 0.085 0.546 119 N N -1.885 116.891 118.700 0.127 0.000 2.390 119 N HA 0.135 nan 4.740 nan 0.000 0.259 119 N C 1.090 176.666 175.510 0.110 0.000 1.395 119 N CA -0.561 52.569 53.050 0.135 0.000 0.852 119 N CB 0.304 38.850 38.487 0.099 0.000 1.371 119 N HN -0.359 8.019 8.380 0.106 0.066 0.491 120 T N 3.856 118.449 114.554 0.066 0.000 2.699 120 T HA -0.270 nan 4.350 nan 0.000 0.268 120 T C 0.908 175.541 174.700 -0.112 0.000 1.036 120 T CA 4.672 66.721 62.100 -0.085 0.000 1.147 120 T CB -0.244 68.482 68.868 -0.237 0.000 0.862 120 T HN -0.057 8.509 8.240 0.108 -0.261 0.446 121 H N -1.785 117.304 119.070 0.033 0.000 2.505 121 H HA 0.443 nan 4.556 nan 0.000 0.289 121 H C 0.236 175.616 175.328 0.085 0.000 1.052 121 H CA -2.704 53.319 56.048 -0.042 0.000 1.156 121 H CB -0.823 28.738 29.762 -0.336 0.000 1.507 121 H HN -0.573 7.691 8.280 -0.001 0.015 0.548 122 E N 1.377 121.691 120.200 0.191 0.000 2.058 122 E HA -0.466 nan 4.350 nan 0.000 0.194 122 E C 1.598 178.260 176.600 0.103 0.000 0.997 122 E CA 4.099 60.582 56.400 0.139 0.000 0.801 122 E CB -0.074 29.684 29.700 0.098 0.000 0.746 122 E HN -0.398 7.879 8.360 0.155 0.176 0.450 123 Q N -3.289 116.571 119.800 0.101 0.000 2.079 123 Q HA -0.280 nan 4.340 nan 0.000 0.200 123 Q C 2.462 178.508 176.000 0.076 0.000 0.974 123 Q CA 2.926 58.771 55.803 0.071 0.000 0.840 123 Q CB -1.079 27.698 28.738 0.064 0.000 0.898 123 Q HN 0.354 8.690 8.270 0.110 0.000 0.430 124 H N 1.385 120.470 119.070 0.025 0.000 2.321 124 H HA -0.220 nan 4.556 nan 0.000 0.300 124 H C 2.221 177.544 175.328 -0.009 0.000 1.087 124 H CA 3.235 59.280 56.048 -0.005 0.000 1.319 124 H CB -0.220 29.520 29.762 -0.037 0.000 1.379 124 H HN -0.173 8.245 8.280 0.230 0.000 0.501 125 L N -2.159 119.047 121.223 -0.028 0.000 2.083 125 L HA -0.407 nan 4.340 nan 0.000 0.209 125 L C 2.403 179.221 176.870 -0.086 0.000 1.083 125 L CA 3.020 57.815 54.840 -0.075 0.000 0.752 125 L CB -0.541 41.557 42.059 0.064 0.000 0.899 125 L HN -0.102 8.212 8.230 0.141 0.000 0.433 126 R N -1.633 118.838 120.500 -0.048 0.000 2.115 126 R HA -0.351 nan 4.340 nan 0.000 0.230 126 R C 2.168 178.408 176.300 -0.101 0.000 1.111 126 R CA 3.771 59.834 56.100 -0.060 0.000 0.976 126 R CB -0.267 30.012 30.300 -0.035 0.000 0.870 126 R HN 0.190 8.375 8.270 -0.008 0.080 0.445 127 K N 0.055 120.387 120.400 -0.115 0.000 2.097 127 K HA -0.276 nan 4.320 nan 0.000 0.205 127 K C 2.257 178.764 176.600 -0.154 0.000 1.050 127 K CA 3.329 59.542 56.287 -0.123 0.000 0.938 127 K CB -0.482 31.958 32.500 -0.101 0.000 0.718 127 K HN -0.030 8.060 8.250 -0.106 0.097 0.442 128 S N 0.626 116.204 115.700 -0.203 0.000 2.406 128 S HA -0.271 nan 4.470 nan 0.000 0.228 128 S C 1.719 176.245 174.600 -0.123 0.000 1.020 128 S CA 4.165 62.260 58.200 -0.176 0.000 0.965 128 S CB -0.324 62.745 63.200 -0.218 0.000 0.798 128 S HN -0.403 7.663 8.310 -0.252 0.092 0.488 129 E N 2.311 122.443 120.200 -0.113 0.000 2.072 129 E HA -0.295 nan 4.350 nan 0.000 0.191 129 E C 1.865 178.313 176.600 -0.252 0.000 0.985 129 E CA 2.848 59.188 56.400 -0.100 0.000 0.801 129 E CB 0.031 29.696 29.700 -0.058 0.000 0.750 129 E HN -0.302 7.902 8.360 -0.118 0.086 0.452 130 A N -1.038 121.642 122.820 -0.233 0.000 1.933 130 A HA -0.289 nan 4.320 nan 0.000 0.218 130 A C 2.150 179.597 177.584 -0.228 0.000 1.175 130 A CA 3.238 55.116 52.037 -0.264 0.000 0.628 130 A CB -0.882 18.007 19.000 -0.185 0.000 0.814 130 A HN -0.049 7.992 8.150 -0.180 0.000 0.444 131 Q N -0.462 119.241 119.800 -0.163 0.000 2.079 131 Q HA -0.293 nan 4.340 nan 0.000 0.200 131 Q C 2.215 178.148 176.000 -0.112 0.000 0.974 131 Q CA 2.330 58.062 55.803 -0.119 0.000 0.840 131 Q CB -0.550 28.134 28.738 -0.090 0.000 0.898 131 Q HN -0.395 7.784 8.270 -0.151 0.000 0.430 132 A N -0.638 122.117 122.820 -0.107 0.000 1.933 132 A HA -0.305 nan 4.320 nan 0.000 0.218 132 A C 2.066 179.604 177.584 -0.076 0.000 1.175 132 A CA 3.181 55.201 52.037 -0.028 0.000 0.628 132 A CB -0.753 18.298 19.000 0.084 0.000 0.814 132 A HN -0.202 7.879 8.150 -0.115 0.000 0.444 133 K N -1.675 118.487 120.400 -0.396 0.000 2.001 133 K HA -0.305 nan 4.320 nan 0.000 0.208 133 K C 3.126 179.593 176.600 -0.221 0.000 1.048 133 K CA 3.407 59.357 56.287 -0.562 0.000 0.932 133 K CB 0.013 31.987 32.500 -0.877 0.000 0.715 133 K HN -0.026 7.875 8.250 -0.446 0.081 0.437 134 K N -1.356 118.930 120.400 -0.189 0.000 2.280 134 K HA -0.278 nan 4.320 nan 0.000 0.202 134 K C 1.993 178.556 176.600 -0.061 0.000 1.047 134 K CA 2.692 58.912 56.287 -0.111 0.000 0.942 134 K CB -0.502 31.937 32.500 -0.102 0.000 0.739 134 K HN 0.133 8.248 8.250 -0.224 0.000 0.457 135 E N -2.505 117.665 120.200 -0.049 0.000 2.479 135 E HA -0.042 nan 4.350 nan 0.000 0.193 135 E C -0.885 175.722 176.600 0.012 0.000 1.049 135 E CA -0.349 56.041 56.400 -0.016 0.000 0.870 135 E CB 0.066 29.757 29.700 -0.014 0.000 0.944 135 E HN -0.605 7.584 8.360 -0.070 0.130 0.492 136 K N -3.767 116.651 120.400 0.030 0.000 3.148 136 K HA -0.406 nan 4.320 nan 0.000 0.267 136 K C -0.437 176.216 176.600 0.089 0.000 0.996 136 K CA 0.364 56.702 56.287 0.086 0.000 0.737 136 K CB -3.104 29.428 32.500 0.054 0.000 1.308 136 K HN 0.031 8.051 8.250 -0.002 0.228 0.470 137 L N -1.572 119.716 121.223 0.109 0.000 2.331 137 L HA 0.066 nan 4.340 nan 0.000 0.278 137 L C 0.968 177.770 176.870 -0.114 0.000 1.106 137 L CA 0.303 55.156 54.840 0.021 0.000 0.824 137 L CB 0.362 42.429 42.059 0.013 0.000 1.142 137 L HN 0.051 8.373 8.230 0.153 0.000 0.443 138 N N 2.968 121.528 118.700 -0.234 0.000 1.691 138 N HA -0.574 nan 4.740 nan 0.000 0.146 138 N C 2.296 177.232 175.510 -0.957 0.000 0.436 138 N CA 3.370 56.022 53.050 -0.664 0.000 1.237 138 N CB -1.313 36.687 38.487 -0.811 0.000 1.356 138 N HN 0.561 8.870 8.380 -0.118 0.000 0.422 139 I N 0.696 120.558 120.570 -1.180 0.000 2.399 139 I HA -0.395 nan 4.170 nan 0.000 0.254 139 I C 1.233 176.873 176.117 -0.795 0.000 1.146 139 I CA 3.442 64.127 61.300 -1.024 0.000 1.412 139 I CB -0.026 37.278 38.000 -1.160 0.000 1.076 139 I HN -0.142 7.411 8.210 -1.095 0.000 0.432 140 W N -2.345 118.833 121.300 -0.203 0.000 3.316 140 W HA -0.000 nan 4.660 nan 0.000 0.327 140 W C 0.112 176.585 176.519 -0.076 0.000 1.232 140 W CA -1.343 55.934 57.345 -0.114 0.000 1.805 140 W CB 0.073 29.468 29.460 -0.110 0.000 1.090 140 W HN 0.105 7.859 8.180 -0.479 0.138 0.654 141 S N 0.000 115.735 115.700 0.058 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.241 58.200 0.069 0.000 1.107 141 S CB 0.000 63.230 63.200 0.050 0.000 0.593 141 S HN 0.000 8.097 8.310 -0.068 0.173 0.517