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 2zvn_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGGMQIF VKTLTGKTIT LEVEPSDTIE DATA SEQUENCE NVKAKIQDKE GIPPDQQRLI FAGKQLEDGR TLSDYNIQKE STLHLV 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 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 Q N 5.887 125.612 119.800 -0.124 0.000 2.372 2 Q HA 0.707 5.047 4.340 -0.000 0.000 0.273 2 Q C -1.097 174.676 176.000 -0.378 0.000 1.078 2 Q CA -0.915 54.784 55.803 -0.173 0.000 0.806 2 Q CB 3.049 31.735 28.738 -0.086 0.000 1.332 2 Q HN 0.790 nan 8.270 nan 0.000 0.435 3 I N -1.620 118.714 120.570 -0.393 0.000 2.689 3 I HA 0.623 4.793 4.170 -0.000 0.000 0.299 3 I C -1.545 174.299 176.117 -0.454 0.000 1.059 3 I CA -1.218 59.736 61.300 -0.577 0.000 1.055 3 I CB 1.511 39.298 38.000 -0.355 0.000 1.243 3 I HN 0.410 nan 8.210 nan 0.000 0.425 4 F N 4.539 124.457 119.950 -0.055 0.000 2.388 4 F HA 0.606 5.133 4.527 -0.001 0.000 0.358 4 F C 0.259 176.021 175.800 -0.063 0.000 1.122 4 F CA -1.193 56.776 58.000 -0.051 0.000 1.056 4 F CB 1.289 40.263 39.000 -0.043 0.000 1.155 4 F HN 0.136 nan 8.300 nan 0.000 0.461 5 V N 3.703 123.674 119.914 0.094 0.000 2.481 5 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 5 V C -0.191 175.910 176.094 0.011 0.000 1.042 5 V CA -0.959 61.356 62.300 0.026 0.000 0.928 5 V CB 1.622 33.447 31.823 0.004 0.000 0.986 5 V HN 0.764 nan 8.190 nan 0.000 0.462 6 K N 2.698 123.072 120.400 -0.044 0.000 2.513 6 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 6 K C -0.141 176.409 176.600 -0.084 0.000 0.939 6 K CA -0.416 55.827 56.287 -0.072 0.000 0.793 6 K CB 2.181 34.615 32.500 -0.111 0.000 1.241 6 K HN 0.861 nan 8.250 nan 0.000 0.431 7 T N 0.858 115.387 114.554 -0.042 0.000 2.732 7 T HA 0.178 4.528 4.350 -0.000 0.000 0.287 7 T C 1.511 176.195 174.700 -0.026 0.000 0.993 7 T CA -0.532 61.557 62.100 -0.019 0.000 0.966 7 T CB 0.469 69.333 68.868 -0.007 0.000 1.047 7 T HN 0.604 nan 8.240 nan 0.000 0.527 8 L N 0.616 121.841 121.223 0.004 0.000 2.005 8 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 8 L C 1.910 178.779 176.870 -0.001 0.000 1.072 8 L CA 1.483 56.331 54.840 0.012 0.000 0.744 8 L CB -0.599 41.480 42.059 0.033 0.000 0.895 8 L HN 0.941 nan 8.230 nan 0.000 0.433 9 T N -0.771 113.782 114.554 -0.002 0.000 3.364 9 T HA 0.529 4.879 4.350 -0.000 0.000 0.323 9 T C 0.438 175.130 174.700 -0.013 0.000 1.323 9 T CA -0.007 62.090 62.100 -0.005 0.000 1.073 9 T CB 0.092 68.959 68.868 -0.001 0.000 1.150 9 T HN 0.519 nan 8.240 nan 0.000 0.727 10 G N 2.119 110.907 108.800 -0.020 0.000 2.880 10 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.617 10 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.617 10 G C -0.461 174.422 174.900 -0.027 0.000 1.493 10 G CA -0.545 44.540 45.100 -0.025 0.000 0.916 10 G HN 1.055 nan 8.290 nan 0.000 0.553 11 K N -0.872 119.510 120.400 -0.031 0.000 5.381 11 K HA -0.079 4.241 4.320 -0.000 0.000 0.853 11 K C -0.448 176.134 176.600 -0.030 0.000 1.661 11 K CA 0.857 57.127 56.287 -0.028 0.000 1.556 11 K CB -1.593 30.896 32.500 -0.019 0.000 2.466 11 K HN 0.948 nan 8.250 nan 0.000 0.269 12 T N 3.890 118.423 114.554 -0.036 0.000 2.821 12 T HA 0.470 4.820 4.350 -0.000 0.000 0.307 12 T C 0.528 175.222 174.700 -0.009 0.000 1.034 12 T CA -0.740 61.343 62.100 -0.029 0.000 0.953 12 T CB 0.160 68.988 68.868 -0.066 0.000 0.968 12 T HN 0.425 nan 8.240 nan 0.000 0.462 13 I N 1.088 121.669 120.570 0.019 0.000 2.440 13 I HA 0.670 4.840 4.170 -0.000 0.000 0.294 13 I C 0.394 176.569 176.117 0.096 0.000 0.995 13 I CA -0.576 60.745 61.300 0.036 0.000 1.306 13 I CB 1.317 39.330 38.000 0.022 0.000 1.407 13 I HN 0.369 nan 8.210 nan 0.000 0.501 14 T N 7.453 122.073 114.554 0.111 0.000 2.824 14 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 14 T C -0.693 174.065 174.700 0.096 0.000 0.995 14 T CA -0.660 61.561 62.100 0.201 0.000 1.009 14 T CB 0.806 69.849 68.868 0.292 0.000 0.955 14 T HN 0.686 nan 8.240 nan 0.000 0.452 15 L N 1.492 122.748 121.223 0.056 0.000 2.424 15 L HA 0.915 5.254 4.340 -0.000 0.000 0.258 15 L C -1.222 175.635 176.870 -0.022 0.000 0.995 15 L CA -1.278 53.567 54.840 0.010 0.000 0.821 15 L CB 2.103 44.160 42.059 -0.004 0.000 1.383 15 L HN 0.353 nan 8.230 nan 0.000 0.410 16 E N 1.847 122.036 120.200 -0.019 0.000 2.133 16 E HA 0.670 5.020 4.350 -0.000 0.000 0.274 16 E C -0.621 175.959 176.600 -0.033 0.000 0.930 16 E CA -0.514 55.869 56.400 -0.028 0.000 0.770 16 E CB 2.187 31.878 29.700 -0.014 0.000 1.104 16 E HN 0.675 nan 8.360 nan 0.000 0.403 17 V N -0.757 119.130 119.914 -0.045 0.000 3.159 17 V HA 0.603 4.723 4.120 -0.000 0.000 0.308 17 V C -0.594 175.476 176.094 -0.040 0.000 1.190 17 V CA -1.120 61.155 62.300 -0.042 0.000 1.037 17 V CB 2.321 34.112 31.823 -0.052 0.000 1.060 17 V HN 0.416 nan 8.190 nan 0.000 0.437 18 E N 1.536 121.717 120.200 -0.031 0.000 2.214 18 E HA 0.467 4.817 4.350 -0.000 0.000 0.274 18 E C -2.125 174.459 176.600 -0.027 0.000 0.977 18 E CA -2.088 54.296 56.400 -0.027 0.000 0.827 18 E CB 2.247 31.935 29.700 -0.019 0.000 1.130 18 E HN 0.534 nan 8.360 nan 0.000 0.394 19 P HA -0.164 nan 4.420 nan 0.000 0.217 19 P C 1.116 178.408 177.300 -0.013 0.000 1.148 19 P CA 1.435 64.523 63.100 -0.019 0.000 0.828 19 P CB 0.272 31.962 31.700 -0.016 0.000 0.783 20 S N -2.525 113.167 115.700 -0.013 0.000 2.489 20 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 20 S C 0.679 175.274 174.600 -0.009 0.000 0.995 20 S CA 0.107 58.300 58.200 -0.012 0.000 0.934 20 S CB -0.971 62.222 63.200 -0.012 0.000 0.771 20 S HN 0.052 nan 8.310 nan 0.000 0.522 21 D N 3.849 124.243 120.400 -0.009 0.000 2.487 21 D HA 0.172 4.812 4.640 -0.000 0.000 0.243 21 D C 0.772 177.075 176.300 0.005 0.000 1.154 21 D CA 0.594 54.591 54.000 -0.005 0.000 0.876 21 D CB 0.889 41.682 40.800 -0.012 0.000 1.161 21 D HN 0.465 nan 8.370 nan 0.000 0.478 22 T N 0.100 114.660 114.554 0.011 0.000 2.732 22 T HA 0.172 4.522 4.350 -0.000 0.000 0.287 22 T C 1.889 176.612 174.700 0.038 0.000 0.993 22 T CA -0.920 61.197 62.100 0.028 0.000 0.966 22 T CB 0.770 69.652 68.868 0.023 0.000 1.047 22 T HN 0.112 nan 8.240 nan 0.000 0.527 23 I N 1.423 122.033 120.570 0.067 0.000 2.202 23 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 23 I C 2.764 178.897 176.117 0.027 0.000 1.091 23 I CA 1.644 62.977 61.300 0.055 0.000 1.368 23 I CB -1.635 36.416 38.000 0.085 0.000 1.058 23 I HN 0.941 nan 8.210 nan 0.000 0.410 24 E N 1.252 121.469 120.200 0.028 0.000 2.273 24 E HA -0.292 4.057 4.350 -0.000 0.000 0.198 24 E C 1.735 178.339 176.600 0.006 0.000 1.002 24 E CA 1.876 58.285 56.400 0.014 0.000 0.828 24 E CB -0.606 29.103 29.700 0.014 0.000 0.747 24 E HN 0.546 nan 8.360 nan 0.000 0.491 25 N N 0.229 118.933 118.700 0.007 0.000 2.207 25 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 25 N C 1.720 177.226 175.510 -0.005 0.000 1.020 25 N CA 1.334 54.384 53.050 -0.000 0.000 0.858 25 N CB 0.230 38.717 38.487 0.000 0.000 0.991 25 N HN 0.046 nan 8.380 nan 0.000 0.427 26 V N 0.642 120.552 119.914 -0.006 0.000 2.453 26 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 26 V C 2.069 178.156 176.094 -0.012 0.000 1.048 26 V CA 1.348 63.640 62.300 -0.015 0.000 1.049 26 V CB -0.416 31.393 31.823 -0.023 0.000 0.672 26 V HN 0.281 nan 8.190 nan 0.000 0.457 27 K N 0.490 120.886 120.400 -0.007 0.000 2.057 27 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 27 K C 2.346 178.941 176.600 -0.007 0.000 1.049 27 K CA 1.487 57.770 56.287 -0.007 0.000 0.931 27 K CB -0.459 32.039 32.500 -0.003 0.000 0.714 27 K HN 0.458 nan 8.250 nan 0.000 0.440 28 A N 1.734 124.550 122.820 -0.007 0.000 1.940 28 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 28 A C 1.843 179.422 177.584 -0.009 0.000 1.176 28 A CA 1.700 53.732 52.037 -0.008 0.000 0.631 28 A CB -0.315 18.680 19.000 -0.008 0.000 0.814 28 A HN 0.219 nan 8.150 nan 0.000 0.446 29 K N -0.628 119.766 120.400 -0.009 0.000 2.103 29 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 29 K C 1.711 178.306 176.600 -0.008 0.000 1.052 29 K CA 1.295 57.576 56.287 -0.010 0.000 0.945 29 K CB -0.284 32.208 32.500 -0.012 0.000 0.722 29 K HN 0.563 nan 8.250 nan 0.000 0.443 30 I N 1.177 121.742 120.570 -0.009 0.000 2.493 30 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 30 I C 2.732 178.846 176.117 -0.006 0.000 1.160 30 I CA 1.081 62.377 61.300 -0.007 0.000 1.445 30 I CB -0.212 37.784 38.000 -0.007 0.000 1.086 30 I HN 0.261 nan 8.210 nan 0.000 0.433 31 Q N 1.082 120.878 119.800 -0.008 0.000 2.049 31 Q HA -0.252 4.088 4.340 -0.000 0.000 0.198 31 Q C 2.027 178.021 176.000 -0.008 0.000 0.971 31 Q CA 1.564 57.362 55.803 -0.009 0.000 0.833 31 Q CB -0.086 28.646 28.738 -0.010 0.000 0.896 31 Q HN 0.373 nan 8.270 nan 0.000 0.434 32 D N -0.051 120.344 120.400 -0.008 0.000 2.203 32 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 32 D C 0.890 177.186 176.300 -0.006 0.000 0.997 32 D CA 1.152 55.147 54.000 -0.008 0.000 0.863 32 D CB 0.303 41.099 40.800 -0.007 0.000 0.928 32 D HN 0.044 nan 8.370 nan 0.000 0.458 33 K N -0.422 119.975 120.400 -0.005 0.000 2.447 33 K HA 0.167 4.487 4.320 -0.000 0.000 0.205 33 K C 0.542 177.140 176.600 -0.003 0.000 1.059 33 K CA 0.005 56.290 56.287 -0.003 0.000 1.065 33 K CB 0.972 33.472 32.500 -0.001 0.000 0.885 33 K HN -0.064 nan 8.250 nan 0.000 0.545 34 E N -1.974 118.223 120.200 -0.005 0.000 2.655 34 E HA 0.171 4.521 4.350 -0.000 0.000 0.212 34 E C 0.807 177.403 176.600 -0.007 0.000 0.927 34 E CA 0.672 57.069 56.400 -0.005 0.000 1.406 34 E CB 1.325 31.023 29.700 -0.004 0.000 1.385 34 E HN 0.159 nan 8.360 nan 0.000 0.748 35 G N 1.903 110.698 108.800 -0.008 0.000 2.417 35 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 35 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 35 G C 0.506 175.400 174.900 -0.011 0.000 1.103 35 G CA 0.200 45.294 45.100 -0.010 0.000 0.647 35 G HN 0.189 nan 8.290 nan 0.000 0.512 36 I N 3.672 124.236 120.570 -0.010 0.000 2.943 36 I HA 0.099 4.269 4.170 -0.000 0.000 0.296 36 I C -1.778 174.332 176.117 -0.011 0.000 1.220 36 I CA -1.203 60.091 61.300 -0.010 0.000 1.409 36 I CB -0.320 37.675 38.000 -0.008 0.000 1.374 36 I HN 0.036 nan 8.210 nan 0.000 0.545 37 P HA 0.102 nan 4.420 nan 0.000 0.268 37 P C -1.868 175.425 177.300 -0.013 0.000 1.204 37 P CA -1.041 62.050 63.100 -0.016 0.000 0.768 37 P CB 0.114 31.802 31.700 -0.020 0.000 0.842 38 P HA -0.227 nan 4.420 nan 0.000 0.217 38 P C 0.708 178.004 177.300 -0.008 0.000 1.148 38 P CA 1.605 64.700 63.100 -0.008 0.000 0.834 38 P CB -0.254 31.442 31.700 -0.008 0.000 0.783 39 D N -1.753 118.640 120.400 -0.011 0.000 2.363 39 D HA -0.117 4.522 4.640 -0.000 0.000 0.226 39 D C 1.523 177.817 176.300 -0.010 0.000 1.020 39 D CA 0.791 54.785 54.000 -0.010 0.000 0.892 39 D CB -0.740 40.051 40.800 -0.014 0.000 0.900 39 D HN 0.238 nan 8.370 nan 0.000 0.531 40 Q N -0.773 119.021 119.800 -0.010 0.000 2.214 40 Q HA 0.105 4.445 4.340 -0.000 0.000 0.229 40 Q C -0.106 175.891 176.000 -0.004 0.000 0.835 40 Q CA -0.120 55.678 55.803 -0.008 0.000 0.953 40 Q CB 0.662 29.393 28.738 -0.012 0.000 1.131 40 Q HN 0.498 nan 8.270 nan 0.000 0.501 41 Q N 0.227 120.025 119.800 -0.004 0.000 2.316 41 Q HA 0.662 5.001 4.340 -0.000 0.000 0.264 41 Q C -0.946 175.054 176.000 0.000 0.000 0.987 41 Q CA -0.846 54.957 55.803 -0.001 0.000 0.852 41 Q CB 1.740 30.477 28.738 -0.002 0.000 1.287 41 Q HN -0.209 nan 8.270 nan 0.000 0.448 42 R N 2.123 122.625 120.500 0.003 0.000 2.387 42 R HA 0.509 4.849 4.340 -0.000 0.000 0.314 42 R C -0.949 175.354 176.300 0.004 0.000 0.958 42 R CA -0.317 55.784 56.100 0.001 0.000 0.846 42 R CB 1.309 31.610 30.300 0.002 0.000 1.147 42 R HN 0.656 nan 8.270 nan 0.000 0.447 43 L N 4.026 125.245 121.223 -0.007 0.000 2.379 43 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 43 L C -0.176 176.683 176.870 -0.020 0.000 1.084 43 L CA -0.624 54.211 54.840 -0.007 0.000 0.802 43 L CB 0.985 43.028 42.059 -0.027 0.000 1.175 43 L HN 0.486 nan 8.230 nan 0.000 0.448 44 I N 1.588 122.167 120.570 0.015 0.000 2.571 44 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 44 I C -1.365 174.807 176.117 0.092 0.000 1.115 44 I CA -0.288 61.014 61.300 0.003 0.000 1.045 44 I CB 2.361 40.357 38.000 -0.007 0.000 1.238 44 I HN 0.279 nan 8.210 nan 0.000 0.424 45 F N 5.785 125.628 119.950 -0.178 0.000 2.540 45 F HA 0.704 5.231 4.527 0.001 0.000 0.317 45 F C 0.713 176.431 175.800 -0.138 0.000 1.104 45 F CA -0.874 57.042 58.000 -0.139 0.000 0.913 45 F CB 1.943 40.859 39.000 -0.140 0.000 1.170 45 F HN 0.671 nan 8.300 nan 0.000 0.450 46 A N 3.524 126.084 122.820 -0.434 0.000 2.783 46 A HA 0.113 4.433 4.320 -0.000 0.000 0.292 46 A C 1.476 178.910 177.584 -0.249 0.000 1.495 46 A CA 1.557 53.317 52.037 -0.461 0.000 0.787 46 A CB -2.232 16.390 19.000 -0.630 0.000 1.017 46 A HN 2.662 nan 8.150 nan 0.000 0.516 47 G N -2.329 106.349 108.800 -0.204 0.000 2.179 47 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 47 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 47 G C -0.050 174.784 174.900 -0.110 0.000 1.010 47 G CA 1.094 46.103 45.100 -0.152 0.000 0.736 47 G HN 1.081 nan 8.290 nan 0.000 0.513 48 K N -0.045 120.288 120.400 -0.111 0.000 2.318 48 K HA 0.416 4.736 4.320 -0.000 0.000 0.249 48 K C 0.245 176.784 176.600 -0.103 0.000 0.942 48 K CA -0.697 55.535 56.287 -0.091 0.000 0.808 48 K CB 1.372 33.822 32.500 -0.083 0.000 1.189 48 K HN 0.391 nan 8.250 nan 0.000 0.428 49 Q N 2.826 122.580 119.800 -0.075 0.000 2.369 49 Q HA 0.234 4.574 4.340 -0.000 0.000 0.247 49 Q C 0.192 176.124 176.000 -0.112 0.000 1.083 49 Q CA -0.265 55.496 55.803 -0.071 0.000 0.905 49 Q CB 0.157 28.877 28.738 -0.031 0.000 1.305 49 Q HN 0.342 nan 8.270 nan 0.000 0.465 50 L N 1.681 122.779 121.223 -0.208 0.000 2.498 50 L HA -0.048 4.292 4.340 -0.000 0.000 0.293 50 L C 0.635 177.488 176.870 -0.029 0.000 1.271 50 L CA 0.800 55.457 54.840 -0.304 0.000 0.831 50 L CB -0.041 41.813 42.059 -0.342 0.000 1.091 50 L HN 0.503 nan 8.230 nan 0.000 0.535 51 E N 0.148 120.432 120.200 0.140 0.000 2.210 51 E HA 0.128 4.478 4.350 -0.000 0.000 0.266 51 E C -0.362 176.322 176.600 0.141 0.000 0.883 51 E CA -0.616 55.873 56.400 0.149 0.000 0.761 51 E CB 1.787 31.599 29.700 0.187 0.000 1.156 51 E HN 0.529 nan 8.360 nan 0.000 0.412 52 D N 1.943 122.390 120.400 0.078 0.000 2.221 52 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 52 D C 1.732 178.065 176.300 0.055 0.000 0.982 52 D CA 1.283 55.317 54.000 0.057 0.000 0.857 52 D CB 0.057 40.876 40.800 0.032 0.000 0.934 52 D HN 0.642 nan 8.370 nan 0.000 0.475 53 G N -0.385 108.449 108.800 0.055 0.000 2.494 53 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 53 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 53 G C 0.803 175.718 174.900 0.025 0.000 1.140 53 G CA -0.134 44.986 45.100 0.033 0.000 0.801 53 G HN 0.099 nan 8.290 nan 0.000 0.536 54 R N 0.434 120.961 120.500 0.045 0.000 2.543 54 R HA 0.440 4.780 4.340 -0.000 0.000 0.268 54 R C 0.451 176.763 176.300 0.021 0.000 1.067 54 R CA -0.057 56.031 56.100 -0.020 0.000 1.142 54 R CB 0.650 30.858 30.300 -0.153 0.000 1.110 54 R HN 0.243 nan 8.270 nan 0.000 0.549 55 T N -2.281 112.248 114.554 -0.042 0.000 2.884 55 T HA 0.259 4.609 4.350 -0.000 0.000 0.277 55 T C 1.649 176.387 174.700 0.063 0.000 0.976 55 T CA -0.838 61.266 62.100 0.008 0.000 0.956 55 T CB 0.555 69.411 68.868 -0.019 0.000 1.113 55 T HN 0.461 nan 8.240 nan 0.000 0.554 56 L N 0.316 121.578 121.223 0.066 0.000 2.141 56 L HA -0.042 4.297 4.340 -0.000 0.000 0.209 56 L C 3.067 179.980 176.870 0.072 0.000 1.094 56 L CA 0.904 55.795 54.840 0.085 0.000 0.763 56 L CB -0.830 41.233 42.059 0.007 0.000 0.908 56 L HN 0.693 nan 8.230 nan 0.000 0.437 57 S N -0.057 115.653 115.700 0.017 0.000 2.368 57 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 57 S C 1.409 175.993 174.600 -0.027 0.000 1.030 57 S CA 1.376 59.578 58.200 0.004 0.000 0.999 57 S CB -0.283 62.907 63.200 -0.016 0.000 0.844 57 S HN 0.431 nan 8.310 nan 0.000 0.459 58 D N -0.089 120.238 120.400 -0.122 0.000 2.311 58 D HA -0.068 4.572 4.640 -0.000 0.000 0.212 58 D C 0.657 176.734 176.300 -0.371 0.000 0.972 58 D CA 1.027 54.848 54.000 -0.299 0.000 0.887 58 D CB -0.103 40.410 40.800 -0.479 0.000 0.915 58 D HN 0.586 nan 8.370 nan 0.000 0.497 59 Y N -1.042 119.307 120.300 0.082 0.000 2.527 59 Y HA 0.197 4.747 4.550 -0.000 0.000 0.247 59 Y C 0.044 176.085 175.900 0.236 0.000 1.138 59 Y CA -0.513 57.680 58.100 0.156 0.000 1.228 59 Y CB 0.046 38.637 38.460 0.218 0.000 1.252 59 Y HN -0.191 nan 8.280 nan 0.000 0.531 60 N N 0.894 119.754 118.700 0.265 0.000 2.783 60 N HA -0.189 4.551 4.740 -0.000 0.000 0.247 60 N C -1.054 174.637 175.510 0.302 0.000 1.089 60 N CA 0.242 53.431 53.050 0.232 0.000 0.690 60 N CB -1.499 37.105 38.487 0.194 0.000 0.991 60 N HN 0.258 nan 8.380 nan 0.000 0.552 61 I N 1.410 122.075 120.570 0.158 0.000 2.269 61 I HA 0.074 4.244 4.170 -0.000 0.000 0.293 61 I C 0.921 176.998 176.117 -0.068 0.000 1.106 61 I CA -0.072 61.175 61.300 -0.088 0.000 1.248 61 I CB 0.354 38.196 38.000 -0.263 0.000 1.444 61 I HN 0.185 nan 8.210 nan 0.000 0.497 62 Q N 4.642 124.424 119.800 -0.030 0.000 2.173 62 Q HA 0.411 4.751 4.340 -0.000 0.000 0.186 62 Q C -0.043 175.901 176.000 -0.093 0.000 1.018 62 Q CA -0.933 54.849 55.803 -0.036 0.000 1.064 62 Q CB 0.965 29.707 28.738 0.008 0.000 1.130 62 Q HN 0.421 nan 8.270 nan 0.000 0.553 63 K N 0.866 121.218 120.400 -0.079 0.000 2.234 63 K HA -0.049 4.271 4.320 -0.000 0.000 0.251 63 K C -0.127 176.379 176.600 -0.156 0.000 1.011 63 K CA -0.004 56.213 56.287 -0.117 0.000 0.889 63 K CB 0.164 32.623 32.500 -0.068 0.000 1.011 63 K HN 0.471 nan 8.250 nan 0.000 0.505 64 E N -0.761 119.285 120.200 -0.256 0.000 3.146 64 E HA -0.227 4.123 4.350 -0.000 0.000 0.277 64 E C -0.281 176.125 176.600 -0.323 0.000 1.003 64 E CA 1.046 57.258 56.400 -0.313 0.000 0.861 64 E CB -1.191 28.504 29.700 -0.008 0.000 1.436 64 E HN 0.458 nan 8.360 nan 0.000 0.455 65 S N -1.184 114.315 115.700 -0.335 0.000 2.614 65 S HA 0.496 4.966 4.470 -0.000 0.000 0.265 65 S C 0.107 174.553 174.600 -0.256 0.000 1.303 65 S CA 0.080 58.147 58.200 -0.221 0.000 1.000 65 S CB 0.954 63.989 63.200 -0.274 0.000 0.935 65 S HN 0.139 nan 8.310 nan 0.000 0.551 66 T N 3.008 117.517 114.554 -0.075 0.000 2.841 66 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 66 T C -1.031 173.694 174.700 0.042 0.000 0.991 66 T CA -0.389 61.725 62.100 0.024 0.000 0.966 66 T CB 0.610 69.580 68.868 0.171 0.000 0.962 66 T HN 0.473 nan 8.240 nan 0.000 0.438 67 L N 3.570 124.789 121.223 -0.006 0.000 2.317 67 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 67 L C 0.396 177.361 176.870 0.159 0.000 1.024 67 L CA -1.016 53.864 54.840 0.066 0.000 0.810 67 L CB 1.229 43.243 42.059 -0.075 0.000 1.240 67 L HN 0.575 nan 8.230 nan 0.000 0.427 68 H N 2.985 122.078 119.070 0.037 0.000 2.502 68 H HA 0.370 4.926 4.556 0.000 0.000 0.327 68 H C -0.889 174.445 175.328 0.011 0.000 1.099 68 H CA -0.813 55.254 56.048 0.032 0.000 1.323 68 H CB 2.535 32.321 29.762 0.041 0.000 1.450 68 H HN 0.229 nan 8.280 nan 0.000 0.502 69 L N 3.637 124.912 121.223 0.087 0.000 2.329 69 L HA 0.366 4.706 4.340 -0.000 0.000 0.279 69 L C -1.103 175.794 176.870 0.044 0.000 1.014 69 L CA -0.618 54.251 54.840 0.048 0.000 0.814 69 L CB 1.666 43.736 42.059 0.018 0.000 1.257 69 L HN 0.341 nan 8.230 nan 0.000 0.424 70 V N 5.683 125.618 119.914 0.034 0.000 2.531 70 V HA 0.447 4.567 4.120 -0.000 0.000 0.301 70 V C -0.611 175.492 176.094 0.015 0.000 1.034 70 V CA -0.764 61.552 62.300 0.027 0.000 0.865 70 V CB 1.860 33.700 31.823 0.028 0.000 0.995 70 V HN 0.483 nan 8.190 nan 0.000 0.424 71 L N 5.228 126.457 121.223 0.011 0.000 2.326 71 L HA 0.535 4.874 4.340 -0.000 0.000 0.278 71 L C 0.911 177.784 176.870 0.004 0.000 1.092 71 L CA 0.039 54.882 54.840 0.005 0.000 0.810 71 L CB 0.718 42.779 42.059 0.003 0.000 1.153 71 L HN 0.595 nan 8.230 nan 0.000 0.439 72 R N 2.178 122.678 120.500 0.001 0.000 2.954 72 R HA 0.240 4.580 4.340 -0.000 0.000 0.276 72 R C 0.842 177.142 176.300 0.000 0.000 1.218 72 R CA -0.246 55.854 56.100 0.001 0.000 1.149 72 R CB 0.448 30.746 30.300 -0.002 0.000 1.112 72 R HN 0.566 nan 8.270 nan 0.000 0.577 73 L N -0.023 121.200 121.223 0.000 0.000 2.781 73 L HA 0.218 4.558 4.340 -0.000 0.000 0.245 73 L C 0.929 177.798 176.870 -0.002 0.000 1.118 73 L CA 0.074 54.915 54.840 0.001 0.000 0.918 73 L CB 0.223 42.285 42.059 0.005 0.000 1.246 73 L HN 0.551 nan 8.230 nan 0.000 0.526 74 R N -1.477 119.020 120.500 -0.005 0.000 3.015 74 R HA 0.661 5.001 4.340 -0.000 0.000 0.258 74 R C 0.026 176.316 176.300 -0.017 0.000 1.172 74 R CA -0.104 55.989 56.100 -0.013 0.000 1.003 74 R CB 0.941 31.236 30.300 -0.008 0.000 1.326 74 R HN -0.206 nan 8.270 nan 0.000 0.449 75 G N -1.999 106.786 108.800 -0.025 0.000 3.873 75 G HA2 0.398 4.358 3.960 -0.000 0.000 0.232 75 G HA3 0.398 4.358 3.960 -0.000 0.000 0.232 75 G C 0.725 175.608 174.900 -0.029 0.000 1.097 75 G CA 0.412 45.496 45.100 -0.027 0.000 0.889 75 G HN 1.169 nan 8.290 nan 0.000 0.532 76 G N 0.220 109.003 108.800 -0.028 0.000 2.420 76 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.221 76 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.221 76 G C 0.311 175.188 174.900 -0.038 0.000 1.117 76 G CA 0.478 45.562 45.100 -0.026 0.000 0.657 76 G HN 0.885 nan 8.290 nan 0.000 0.512 77 M N 2.041 121.608 119.600 -0.055 0.000 2.321 77 M HA 0.650 5.130 4.480 -0.000 0.000 0.315 77 M C -1.154 175.076 176.300 -0.117 0.000 1.052 77 M CA -0.717 54.536 55.300 -0.079 0.000 0.936 77 M CB 1.677 34.233 32.600 -0.073 0.000 1.639 77 M HN 0.465 nan 8.290 nan 0.000 0.433 78 Q N 6.212 125.907 119.800 -0.175 0.000 2.377 78 Q HA 0.593 4.933 4.340 -0.000 0.000 0.279 78 Q C -1.491 174.239 176.000 -0.451 0.000 1.049 78 Q CA -0.847 54.788 55.803 -0.280 0.000 0.825 78 Q CB 2.420 30.985 28.738 -0.288 0.000 1.401 78 Q HN 0.973 nan 8.270 nan 0.000 0.404 79 I N -2.310 117.971 120.570 -0.482 0.000 3.217 79 I HA 0.768 4.938 4.170 -0.000 0.000 0.308 79 I C -1.114 174.552 176.117 -0.752 0.000 1.091 79 I CA -1.301 59.694 61.300 -0.508 0.000 1.013 79 I CB 1.458 39.309 38.000 -0.250 0.000 1.250 79 I HN 0.442 nan 8.210 nan 0.000 0.496 80 F N 0.824 120.756 119.950 -0.030 0.000 2.561 80 F HA 0.717 5.244 4.527 -0.000 0.000 0.321 80 F C -0.343 175.435 175.800 -0.037 0.000 1.065 80 F CA -0.979 57.006 58.000 -0.026 0.000 0.934 80 F CB 2.106 41.094 39.000 -0.019 0.000 1.215 80 F HN 0.068 nan 8.300 nan 0.000 0.471 81 V N 2.145 122.163 119.914 0.174 0.000 2.482 81 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 81 V C -0.697 175.446 176.094 0.082 0.000 1.026 81 V CA -1.057 61.293 62.300 0.084 0.000 0.856 81 V CB 1.839 33.693 31.823 0.052 0.000 1.001 81 V HN 0.678 nan 8.190 nan 0.000 0.424 82 K N 2.564 123.001 120.400 0.061 0.000 2.235 82 K HA 0.366 4.686 4.320 -0.000 0.000 0.266 82 K C 0.898 177.557 176.600 0.099 0.000 0.980 82 K CA -0.321 56.012 56.287 0.077 0.000 0.849 82 K CB 1.461 34.015 32.500 0.090 0.000 1.098 82 K HN 0.778 nan 8.250 nan 0.000 0.445 83 T N 2.244 116.843 114.554 0.075 0.000 3.496 83 T HA 0.045 4.395 4.350 -0.000 0.000 0.253 83 T C 0.931 175.673 174.700 0.070 0.000 1.134 83 T CA -0.049 62.092 62.100 0.068 0.000 0.993 83 T CB -0.406 68.490 68.868 0.046 0.000 1.018 83 T HN 0.742 nan 8.240 nan 0.000 0.571 84 L N -0.973 120.311 121.223 0.102 0.000 4.982 84 L HA -0.237 4.103 4.340 -0.000 0.000 0.402 84 L C 1.380 178.276 176.870 0.043 0.000 0.863 84 L CA 1.997 56.885 54.840 0.080 0.000 1.876 84 L CB -1.887 40.196 42.059 0.040 0.000 1.554 84 L HN 0.577 nan 8.230 nan 0.000 0.603 85 T N -3.603 110.974 114.554 0.039 0.000 3.285 85 T HA 0.307 4.657 4.350 -0.000 0.000 0.263 85 T C 0.725 175.439 174.700 0.022 0.000 0.836 85 T CA 0.198 62.312 62.100 0.023 0.000 0.849 85 T CB 0.202 69.079 68.868 0.014 0.000 1.252 85 T HN 0.438 nan 8.240 nan 0.000 0.617 86 G N 1.555 110.371 108.800 0.027 0.000 2.509 86 G HA2 0.567 4.527 3.960 -0.000 0.000 0.269 86 G HA3 0.567 4.527 3.960 -0.000 0.000 0.269 86 G C -0.478 174.437 174.900 0.024 0.000 1.416 86 G CA -0.494 44.620 45.100 0.023 0.000 1.052 86 G HN 0.143 nan 8.290 nan 0.000 0.542 87 K N -0.398 120.015 120.400 0.022 0.000 2.276 87 K HA 0.389 4.709 4.320 -0.000 0.000 0.259 87 K C 0.268 176.885 176.600 0.028 0.000 1.001 87 K CA 0.315 56.614 56.287 0.019 0.000 0.927 87 K CB 0.567 33.078 32.500 0.018 0.000 0.969 87 K HN 0.359 nan 8.250 nan 0.000 0.490 88 T N 2.368 116.936 114.554 0.023 0.000 2.867 88 T HA 0.579 4.929 4.350 -0.000 0.000 0.282 88 T C 0.177 174.918 174.700 0.069 0.000 1.000 88 T CA -0.818 61.305 62.100 0.038 0.000 1.042 88 T CB 0.266 69.130 68.868 -0.007 0.000 0.973 88 T HN 0.522 nan 8.240 nan 0.000 0.465 89 I N -0.917 119.719 120.570 0.110 0.000 2.797 89 I HA 0.726 4.896 4.170 -0.000 0.000 0.307 89 I C -0.509 175.734 176.117 0.210 0.000 1.033 89 I CA -0.913 60.463 61.300 0.126 0.000 1.071 89 I CB 2.210 40.254 38.000 0.073 0.000 1.255 89 I HN 0.337 nan 8.210 nan 0.000 0.445 90 T N 5.206 119.864 114.554 0.172 0.000 2.795 90 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 90 T C -0.496 174.186 174.700 -0.029 0.000 0.980 90 T CA -0.302 61.858 62.100 0.099 0.000 1.012 90 T CB 1.269 70.218 68.868 0.135 0.000 0.936 90 T HN 0.279 nan 8.240 nan 0.000 0.457 91 L N 3.179 124.322 121.223 -0.133 0.000 2.346 91 L HA 0.415 4.755 4.340 -0.000 0.000 0.276 91 L C 0.143 176.930 176.870 -0.138 0.000 1.006 91 L CA -0.541 54.235 54.840 -0.108 0.000 0.817 91 L CB 1.732 43.732 42.059 -0.098 0.000 1.272 91 L HN 0.495 nan 8.230 nan 0.000 0.421 92 E N 3.498 123.644 120.200 -0.090 0.000 2.052 92 E HA 0.400 4.750 4.350 -0.000 0.000 0.283 92 E C -0.573 175.979 176.600 -0.079 0.000 1.071 92 E CA -0.065 56.284 56.400 -0.085 0.000 0.851 92 E CB 1.163 30.830 29.700 -0.055 0.000 1.066 92 E HN 0.382 nan 8.360 nan 0.000 0.396 93 V N 0.209 120.066 119.914 -0.095 0.000 3.158 93 V HA 0.619 4.739 4.120 -0.000 0.000 0.315 93 V C -0.045 176.005 176.094 -0.072 0.000 1.148 93 V CA -1.062 61.188 62.300 -0.083 0.000 1.042 93 V CB 2.242 34.005 31.823 -0.099 0.000 1.101 93 V HN 0.396 nan 8.190 nan 0.000 0.448 94 E N 0.754 120.916 120.200 -0.064 0.000 2.248 94 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 94 E C -2.323 174.240 176.600 -0.061 0.000 0.877 94 E CA -2.029 54.338 56.400 -0.056 0.000 0.759 94 E CB 2.823 32.496 29.700 -0.044 0.000 1.182 94 E HN 0.519 nan 8.360 nan 0.000 0.418 95 P HA -0.199 nan 4.420 nan 0.000 0.221 95 P C 0.575 177.836 177.300 -0.064 0.000 1.141 95 P CA 1.235 64.296 63.100 -0.065 0.000 0.794 95 P CB 0.188 31.856 31.700 -0.054 0.000 0.764 96 S N -3.437 112.230 115.700 -0.054 0.000 2.572 96 S HA 0.121 4.591 4.470 -0.000 0.000 0.228 96 S C 0.391 174.961 174.600 -0.049 0.000 0.963 96 S CA -0.521 57.647 58.200 -0.053 0.000 0.939 96 S CB -0.560 62.614 63.200 -0.043 0.000 0.804 96 S HN -0.039 nan 8.310 nan 0.000 0.480 97 D N 4.272 124.642 120.400 -0.050 0.000 2.458 97 D HA 0.179 4.819 4.640 -0.000 0.000 0.243 97 D C 0.782 177.058 176.300 -0.040 0.000 1.146 97 D CA 0.589 54.563 54.000 -0.042 0.000 0.877 97 D CB 1.276 42.049 40.800 -0.045 0.000 1.176 97 D HN 0.498 nan 8.370 nan 0.000 0.461 98 T N -0.431 114.106 114.554 -0.029 0.000 2.813 98 T HA 0.126 4.476 4.350 -0.000 0.000 0.297 98 T C 1.837 176.537 174.700 0.000 0.000 1.036 98 T CA -0.872 61.217 62.100 -0.019 0.000 1.044 98 T CB 0.792 69.653 68.868 -0.011 0.000 0.993 98 T HN 0.140 nan 8.240 nan 0.000 0.535 99 I N 0.681 121.268 120.570 0.028 0.000 2.286 99 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 99 I C 2.560 178.695 176.117 0.029 0.000 1.115 99 I CA 1.622 62.950 61.300 0.048 0.000 1.392 99 I CB -1.540 36.519 38.000 0.097 0.000 1.065 99 I HN 0.894 nan 8.210 nan 0.000 0.418 100 E N 1.801 122.015 120.200 0.023 0.000 2.077 100 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 100 E C 1.935 178.539 176.600 0.007 0.000 0.989 100 E CA 1.928 58.337 56.400 0.015 0.000 0.800 100 E CB -0.590 29.118 29.700 0.012 0.000 0.746 100 E HN 0.528 nan 8.360 nan 0.000 0.452 101 N N -0.754 117.946 118.700 0.000 0.000 2.289 101 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 101 N C 1.411 176.916 175.510 -0.009 0.000 1.016 101 N CA 1.064 54.110 53.050 -0.007 0.000 0.872 101 N CB 0.157 38.636 38.487 -0.013 0.000 0.973 101 N HN 0.127 nan 8.380 nan 0.000 0.433 102 V N 1.320 121.230 119.914 -0.007 0.000 2.591 102 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 102 V C 2.204 178.296 176.094 -0.002 0.000 1.053 102 V CA 1.144 63.438 62.300 -0.010 0.000 1.068 102 V CB -0.247 31.570 31.823 -0.009 0.000 0.689 102 V HN 0.280 nan 8.190 nan 0.000 0.462 103 K N 1.068 121.472 120.400 0.006 0.000 2.001 103 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 103 K C 2.386 178.990 176.600 0.005 0.000 1.048 103 K CA 1.582 57.874 56.287 0.009 0.000 0.932 103 K CB -0.863 31.645 32.500 0.014 0.000 0.715 103 K HN 0.421 nan 8.250 nan 0.000 0.437 104 A N 2.340 125.161 122.820 0.003 0.000 1.903 104 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 104 A C 2.151 179.733 177.584 -0.002 0.000 1.191 104 A CA 2.016 54.053 52.037 0.000 0.000 0.638 104 A CB -0.485 18.514 19.000 -0.002 0.000 0.823 104 A HN 0.311 nan 8.150 nan 0.000 0.451 105 K N -0.802 119.595 120.400 -0.006 0.000 2.211 105 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 105 K C 1.754 178.351 176.600 -0.004 0.000 1.050 105 K CA 1.221 57.502 56.287 -0.009 0.000 0.945 105 K CB -0.253 32.235 32.500 -0.019 0.000 0.732 105 K HN 0.595 nan 8.250 nan 0.000 0.451 106 I N 0.596 121.166 120.570 0.000 0.000 2.277 106 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 106 I C 2.663 178.786 176.117 0.009 0.000 1.094 106 I CA 0.939 62.243 61.300 0.007 0.000 1.393 106 I CB -0.285 37.722 38.000 0.012 0.000 1.078 106 I HN 0.247 nan 8.210 nan 0.000 0.417 107 Q N 0.938 120.743 119.800 0.008 0.000 2.248 107 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 107 Q C 1.352 177.356 176.000 0.006 0.000 0.984 107 Q CA 1.760 57.568 55.803 0.008 0.000 0.875 107 Q CB 0.023 28.765 28.738 0.006 0.000 0.910 107 Q HN 0.449 nan 8.270 nan 0.000 0.433 108 D N -0.244 120.159 120.400 0.004 0.000 2.269 108 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 108 D C 1.305 177.608 176.300 0.005 0.000 0.963 108 D CA 0.923 54.924 54.000 0.003 0.000 0.864 108 D CB 0.183 40.983 40.800 -0.000 0.000 0.936 108 D HN 0.222 nan 8.370 nan 0.000 0.505 109 K N -0.175 120.229 120.400 0.007 0.000 2.335 109 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 109 K C 0.921 177.530 176.600 0.014 0.000 1.058 109 K CA 0.374 56.668 56.287 0.011 0.000 0.988 109 K CB 0.881 33.389 32.500 0.014 0.000 0.880 109 K HN 0.008 nan 8.250 nan 0.000 0.513 110 E N -1.052 119.157 120.200 0.014 0.000 2.801 110 E HA 0.087 4.437 4.350 -0.000 0.000 0.212 110 E C 0.249 176.857 176.600 0.013 0.000 0.963 110 E CA 0.235 56.644 56.400 0.015 0.000 1.247 110 E CB 1.441 31.152 29.700 0.019 0.000 1.076 110 E HN 0.373 nan 8.360 nan 0.000 0.504 111 G N 1.866 110.673 108.800 0.011 0.000 2.353 111 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.258 111 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.258 111 G C 0.497 175.403 174.900 0.010 0.000 1.013 111 G CA 0.495 45.601 45.100 0.009 0.000 0.622 111 G HN 0.296 nan 8.290 nan 0.000 0.535 112 I N 3.263 123.840 120.570 0.012 0.000 2.943 112 I HA 0.142 4.312 4.170 -0.000 0.000 0.296 112 I C -1.763 174.361 176.117 0.012 0.000 1.220 112 I CA -1.034 60.274 61.300 0.013 0.000 1.409 112 I CB 0.345 38.355 38.000 0.017 0.000 1.374 112 I HN -0.018 nan 8.210 nan 0.000 0.545 113 P HA 0.098 nan 4.420 nan 0.000 0.271 113 P C -1.982 175.325 177.300 0.012 0.000 1.220 113 P CA -1.196 61.910 63.100 0.010 0.000 0.768 113 P CB 0.329 32.035 31.700 0.009 0.000 0.848 114 P HA -0.248 nan 4.420 nan 0.000 0.217 114 P C 0.964 178.273 177.300 0.014 0.000 1.148 114 P CA 1.539 64.647 63.100 0.013 0.000 0.834 114 P CB -0.207 31.500 31.700 0.011 0.000 0.783 115 D N -0.277 120.130 120.400 0.012 0.000 2.144 115 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 115 D C 1.312 177.620 176.300 0.013 0.000 0.978 115 D CA 1.039 55.047 54.000 0.012 0.000 0.833 115 D CB -0.899 39.907 40.800 0.010 0.000 0.961 115 D HN 0.320 nan 8.370 nan 0.000 0.470 116 Q N 0.292 120.100 119.800 0.013 0.000 2.373 116 Q HA 0.079 4.419 4.340 -0.000 0.000 0.206 116 Q C 0.143 176.153 176.000 0.016 0.000 0.942 116 Q CA 0.187 55.998 55.803 0.013 0.000 0.953 116 Q CB 0.194 28.939 28.738 0.012 0.000 1.022 116 Q HN 0.413 nan 8.270 nan 0.000 0.502 117 Q N 0.790 120.601 119.800 0.018 0.000 2.307 117 Q HA 0.492 4.832 4.340 -0.000 0.000 0.262 117 Q C -0.807 175.207 176.000 0.024 0.000 0.961 117 Q CA -0.501 55.315 55.803 0.022 0.000 0.882 117 Q CB 1.610 30.361 28.738 0.023 0.000 1.264 117 Q HN -0.078 nan 8.270 nan 0.000 0.446 118 R N 2.462 122.978 120.500 0.027 0.000 2.439 118 R HA 0.505 4.845 4.340 -0.000 0.000 0.310 118 R C -1.607 174.715 176.300 0.038 0.000 0.955 118 R CA -0.207 55.909 56.100 0.027 0.000 0.853 118 R CB 0.895 31.208 30.300 0.021 0.000 1.171 118 R HN 0.537 nan 8.270 nan 0.000 0.449 119 L N 5.426 126.672 121.223 0.037 0.000 2.341 119 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 119 L C -0.781 176.119 176.870 0.050 0.000 1.005 119 L CA -0.896 53.977 54.840 0.054 0.000 0.818 119 L CB 1.746 43.834 42.059 0.048 0.000 1.259 119 L HN 0.500 nan 8.230 nan 0.000 0.418 120 I N 3.080 123.709 120.570 0.098 0.000 2.474 120 I HA 0.360 4.530 4.170 -0.000 0.000 0.294 120 I C -0.872 175.356 176.117 0.184 0.000 1.005 120 I CA -0.206 61.148 61.300 0.091 0.000 1.113 120 I CB 1.854 39.898 38.000 0.072 0.000 1.289 120 I HN 0.287 nan 8.210 nan 0.000 0.436 121 F N 6.906 126.832 119.950 -0.041 0.000 2.430 121 F HA 0.699 5.226 4.527 -0.000 0.000 0.362 121 F C 0.584 176.390 175.800 0.010 0.000 1.103 121 F CA -1.113 56.876 58.000 -0.017 0.000 1.045 121 F CB 0.812 39.778 39.000 -0.057 0.000 1.276 121 F HN 0.720 nan 8.300 nan 0.000 0.444 122 A N 4.397 126.902 122.820 -0.524 0.000 2.203 122 A HA 0.244 4.564 4.320 -0.000 0.000 0.279 122 A C 1.151 178.571 177.584 -0.274 0.000 1.396 122 A CA 1.210 52.965 52.037 -0.471 0.000 0.747 122 A CB -2.111 16.402 19.000 -0.812 0.000 1.151 122 A HN 2.715 nan 8.150 nan 0.000 0.345 123 G N -0.340 108.380 108.800 -0.133 0.000 2.915 123 G HA2 0.191 4.151 3.960 -0.000 0.000 0.337 123 G HA3 0.191 4.151 3.960 -0.000 0.000 0.337 123 G C 0.045 174.889 174.900 -0.093 0.000 1.477 123 G CA 0.539 45.583 45.100 -0.094 0.000 0.916 123 G HN 2.329 nan 8.290 nan 0.000 0.550 124 K N -0.913 119.445 120.400 -0.071 0.000 6.900 124 K HA -0.125 4.195 4.320 -0.000 0.000 0.714 124 K C 0.142 176.677 176.600 -0.109 0.000 2.527 124 K CA 1.042 57.277 56.287 -0.087 0.000 1.868 124 K CB -0.129 32.309 32.500 -0.103 0.000 2.325 124 K HN 0.974 nan 8.250 nan 0.000 0.231 125 Q N 3.441 123.181 119.800 -0.100 0.000 2.243 125 Q HA 0.400 4.740 4.340 -0.000 0.000 0.252 125 Q C -0.634 175.262 176.000 -0.174 0.000 0.909 125 Q CA -0.772 54.976 55.803 -0.090 0.000 0.922 125 Q CB 0.808 29.524 28.738 -0.036 0.000 1.215 125 Q HN 0.432 nan 8.270 nan 0.000 0.427 126 L N 3.748 124.866 121.223 -0.176 0.000 2.315 126 L HA 0.268 4.608 4.340 -0.000 0.000 0.283 126 L C 0.304 177.211 176.870 0.062 0.000 1.089 126 L CA -0.644 54.083 54.840 -0.187 0.000 0.833 126 L CB 0.410 42.418 42.059 -0.084 0.000 1.170 126 L HN 0.533 nan 8.230 nan 0.000 0.442 127 E N 1.560 121.872 120.200 0.187 0.000 2.369 127 E HA 0.043 4.393 4.350 -0.000 0.000 0.255 127 E C 0.227 176.912 176.600 0.142 0.000 1.172 127 E CA -0.273 56.217 56.400 0.149 0.000 0.932 127 E CB 0.782 30.571 29.700 0.148 0.000 1.040 127 E HN 0.413 nan 8.360 nan 0.000 0.454 128 D N -0.236 120.215 120.400 0.084 0.000 2.333 128 D HA 0.061 4.701 4.640 -0.000 0.000 0.208 128 D C 1.309 177.634 176.300 0.041 0.000 0.984 128 D CA 0.575 54.610 54.000 0.059 0.000 0.873 128 D CB 0.190 41.014 40.800 0.039 0.000 0.935 128 D HN 0.538 nan 8.370 nan 0.000 0.521 129 G N -0.234 108.589 108.800 0.038 0.000 3.042 129 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.212 129 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.212 129 G C 0.870 175.764 174.900 -0.010 0.000 1.166 129 G CA -0.168 44.940 45.100 0.013 0.000 0.767 129 G HN 0.004 nan 8.290 nan 0.000 0.546 130 R N -0.037 120.458 120.500 -0.009 0.000 2.797 130 R HA 0.577 4.917 4.340 -0.000 0.000 0.251 130 R C -0.212 176.018 176.300 -0.115 0.000 1.107 130 R CA -0.245 55.794 56.100 -0.102 0.000 1.084 130 R CB 0.949 31.138 30.300 -0.186 0.000 1.205 130 R HN 0.189 nan 8.270 nan 0.000 0.515 131 T N -2.361 112.066 114.554 -0.212 0.000 2.940 131 T HA 0.340 4.690 4.350 -0.000 0.000 0.288 131 T C 1.605 176.191 174.700 -0.190 0.000 1.045 131 T CA -0.921 61.089 62.100 -0.150 0.000 1.018 131 T CB 0.973 69.770 68.868 -0.119 0.000 1.151 131 T HN 0.408 nan 8.240 nan 0.000 0.529 132 L N 0.578 121.743 121.223 -0.097 0.000 2.127 132 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 132 L C 2.966 179.766 176.870 -0.116 0.000 1.089 132 L CA 1.353 56.141 54.840 -0.087 0.000 0.757 132 L CB -0.668 41.327 42.059 -0.106 0.000 0.899 132 L HN 0.797 nan 8.230 nan 0.000 0.434 133 S N -0.730 114.898 115.700 -0.120 0.000 2.423 133 S HA -0.161 4.308 4.470 -0.000 0.000 0.231 133 S C 1.581 176.106 174.600 -0.125 0.000 1.014 133 S CA 0.970 59.111 58.200 -0.099 0.000 0.965 133 S CB -0.200 62.952 63.200 -0.080 0.000 0.785 133 S HN 0.412 nan 8.310 nan 0.000 0.495 134 D N -0.103 120.155 120.400 -0.237 0.000 2.219 134 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 134 D C 0.474 176.567 176.300 -0.345 0.000 0.970 134 D CA 1.013 54.815 54.000 -0.330 0.000 0.851 134 D CB -0.067 40.434 40.800 -0.498 0.000 0.943 134 D HN 0.607 nan 8.370 nan 0.000 0.488 135 Y N 0.051 120.358 120.300 0.012 0.000 2.607 135 Y HA 0.156 4.706 4.550 -0.000 0.000 0.266 135 Y C 0.625 176.577 175.900 0.086 0.000 1.178 135 Y CA -0.527 57.617 58.100 0.073 0.000 1.226 135 Y CB -0.202 38.322 38.460 0.107 0.000 1.144 135 Y HN -0.120 nan 8.280 nan 0.000 0.528 136 N N 1.691 120.451 118.700 0.100 0.000 2.727 136 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 136 N C -0.811 174.728 175.510 0.049 0.000 1.048 136 N CA -0.043 53.056 53.050 0.082 0.000 0.714 136 N CB -0.871 37.696 38.487 0.133 0.000 0.959 136 N HN 0.393 nan 8.380 nan 0.000 0.544 137 I N 1.768 122.263 120.570 -0.125 0.000 2.371 137 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 137 I C 0.753 176.760 176.117 -0.183 0.000 1.028 137 I CA -0.202 60.875 61.300 -0.370 0.000 1.345 137 I CB 1.342 38.978 38.000 -0.607 0.000 1.407 137 I HN 0.201 nan 8.210 nan 0.000 0.501 138 Q N 5.466 125.195 119.800 -0.120 0.000 2.528 138 Q HA 0.445 4.785 4.340 -0.000 0.000 0.289 138 Q C -1.113 174.850 176.000 -0.062 0.000 1.091 138 Q CA -1.373 54.389 55.803 -0.068 0.000 0.797 138 Q CB 1.584 30.313 28.738 -0.015 0.000 1.466 138 Q HN 0.541 nan 8.270 nan 0.000 0.436 139 K N 0.403 120.769 120.400 -0.058 0.000 2.600 139 K HA -0.133 4.187 4.320 -0.000 0.000 0.280 139 K C -0.483 176.110 176.600 -0.012 0.000 0.971 139 K CA 0.911 57.160 56.287 -0.063 0.000 1.053 139 K CB 0.120 32.594 32.500 -0.043 0.000 0.856 139 K HN 0.840 nan 8.250 nan 0.000 0.495 140 E N -0.729 119.453 120.200 -0.030 0.000 4.174 140 E HA -0.190 4.160 4.350 -0.000 0.000 0.374 140 E C -0.644 176.093 176.600 0.227 0.000 0.582 140 E CA 1.620 58.122 56.400 0.170 0.000 1.359 140 E CB -1.270 28.536 29.700 0.177 0.000 1.820 140 E HN 0.668 nan 8.360 nan 0.000 0.388 141 S N 0.179 115.941 115.700 0.103 0.000 2.558 141 S HA 0.236 4.706 4.470 -0.000 0.000 0.287 141 S C 0.218 174.930 174.600 0.188 0.000 1.321 141 S CA 0.917 59.211 58.200 0.157 0.000 1.048 141 S CB 0.998 64.204 63.200 0.010 0.000 0.844 141 S HN 0.274 nan 8.310 nan 0.000 0.512 142 T N 3.830 118.531 114.554 0.245 0.000 2.812 142 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 142 T C -0.656 174.078 174.700 0.057 0.000 0.990 142 T CA -0.761 61.431 62.100 0.154 0.000 0.960 142 T CB 0.083 69.007 68.868 0.093 0.000 0.948 142 T HN 0.410 nan 8.240 nan 0.000 0.438 143 L N 4.824 126.045 121.223 -0.003 0.000 2.343 143 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 143 L C 0.221 176.994 176.870 -0.161 0.000 1.056 143 L CA -1.207 53.625 54.840 -0.012 0.000 0.804 143 L CB 1.140 43.216 42.059 0.028 0.000 1.203 143 L HN 0.580 nan 8.230 nan 0.000 0.440 144 H N 2.850 121.987 119.070 0.111 0.000 2.488 144 H HA 0.377 4.933 4.556 0.000 0.000 0.322 144 H C -0.839 174.518 175.328 0.048 0.000 1.078 144 H CA -0.639 55.449 56.048 0.066 0.000 1.260 144 H CB 2.289 32.076 29.762 0.042 0.000 1.425 144 H HN 0.209 nan 8.280 nan 0.000 0.471 145 L N 4.473 125.794 121.223 0.163 0.000 2.307 145 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 145 L C -0.713 176.203 176.870 0.077 0.000 1.023 145 L CA -0.351 54.547 54.840 0.096 0.000 0.810 145 L CB 1.171 43.272 42.059 0.070 0.000 1.231 145 L HN 0.318 nan 8.230 nan 0.000 0.423 146 V N 0.000 119.947 119.914 0.054 0.000 2.409 146 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 146 V CA 0.000 62.321 62.300 0.035 0.000 1.235 146 V CB 0.000 31.838 31.823 0.026 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556