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 1nqx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 Q N 4.587 124.385 119.800 -0.004 0.000 2.279 2 Q HA 0.591 4.931 4.340 -0.000 0.000 0.256 2 Q C -1.108 174.882 176.000 -0.017 0.000 0.937 2 Q CA 0.034 55.812 55.803 -0.041 0.000 0.933 2 Q CB 1.463 30.203 28.738 0.003 0.000 1.189 2 Q HN 0.576 nan 8.270 nan 0.000 0.417 3 I N 2.914 123.426 120.570 -0.097 0.000 2.436 3 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 3 I C -1.137 174.923 176.117 -0.096 0.000 1.010 3 I CA -0.874 60.413 61.300 -0.021 0.000 1.098 3 I CB 1.203 39.194 38.000 -0.015 0.000 1.266 3 I HN 0.539 nan 8.210 nan 0.000 0.434 4 Y N 4.632 124.932 120.300 0.000 0.000 2.376 4 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 4 Y C -0.009 175.900 175.900 0.016 0.000 0.965 4 Y CA -0.569 57.532 58.100 0.001 0.000 1.078 4 Y CB 1.928 40.381 38.460 -0.012 0.000 1.193 4 Y HN 0.558 nan 8.280 nan 0.000 0.452 5 E N 0.856 121.158 120.200 0.170 0.000 2.423 5 E HA 0.709 5.059 4.350 -0.000 0.000 0.280 5 E C -1.327 175.340 176.600 0.111 0.000 1.030 5 E CA -1.446 55.029 56.400 0.124 0.000 0.812 5 E CB 1.824 31.574 29.700 0.083 0.000 1.313 5 E HN 0.711 nan 8.360 nan 0.000 0.456 6 G N 1.390 110.248 108.800 0.097 0.000 2.372 6 G HA2 0.409 4.369 3.960 -0.000 0.000 0.323 6 G HA3 0.409 4.369 3.960 -0.000 0.000 0.323 6 G C -0.538 174.399 174.900 0.061 0.000 1.152 6 G CA -0.698 44.454 45.100 0.086 0.000 0.906 6 G HN 0.336 nan 8.290 nan 0.000 0.460 7 K N 1.111 121.545 120.400 0.057 0.000 2.136 7 K HA 0.290 4.610 4.320 -0.000 0.000 0.237 7 K C 0.550 177.176 176.600 0.043 0.000 1.048 7 K CA -0.457 55.861 56.287 0.051 0.000 0.880 7 K CB 1.065 33.596 32.500 0.053 0.000 1.105 7 K HN 0.282 nan 8.250 nan 0.000 0.507 8 L N 1.052 122.306 121.223 0.053 0.000 2.910 8 L HA 0.090 4.430 4.340 -0.000 0.000 0.252 8 L C 0.188 177.117 176.870 0.099 0.000 1.195 8 L CA -0.260 54.595 54.840 0.025 0.000 1.003 8 L CB 0.351 42.431 42.059 0.036 0.000 1.328 8 L HN 0.694 nan 8.230 nan 0.000 0.540 9 T N -2.226 112.390 114.554 0.104 0.000 2.856 9 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 9 T C 0.718 175.482 174.700 0.107 0.000 0.980 9 T CA -0.324 61.848 62.100 0.120 0.000 1.091 9 T CB 2.522 71.443 68.868 0.087 0.000 0.936 9 T HN 0.141 nan 8.240 nan 0.000 0.503 10 A N 1.644 124.542 122.820 0.130 0.000 2.500 10 A HA 0.294 4.614 4.320 -0.000 0.000 0.267 10 A C 0.679 178.338 177.584 0.125 0.000 1.290 10 A CA -0.508 51.622 52.037 0.156 0.000 0.928 10 A CB -0.375 18.746 19.000 0.200 0.000 1.066 10 A HN 0.913 nan 8.150 nan 0.000 0.516 11 E N 0.172 120.423 120.200 0.084 0.000 2.558 11 E HA 0.245 4.595 4.350 -0.000 0.000 0.255 11 E C 1.307 177.929 176.600 0.036 0.000 0.968 11 E CA 0.948 57.382 56.400 0.057 0.000 0.939 11 E CB 0.064 29.790 29.700 0.043 0.000 0.921 11 E HN 0.781 nan 8.360 nan 0.000 0.477 12 G N 3.785 112.599 108.800 0.024 0.000 2.184 12 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 12 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 12 G C 0.246 175.116 174.900 -0.051 0.000 0.975 12 G CA 0.373 45.469 45.100 -0.007 0.000 0.642 12 G HN 0.473 nan 8.290 nan 0.000 0.536 13 L N -0.178 121.007 121.223 -0.063 0.000 2.399 13 L HA 0.680 5.020 4.340 -0.000 0.000 0.266 13 L C 0.899 177.547 176.870 -0.370 0.000 1.114 13 L CA -0.725 53.960 54.840 -0.257 0.000 0.804 13 L CB 1.079 42.964 42.059 -0.290 0.000 1.146 13 L HN 0.122 nan 8.230 nan 0.000 0.451 14 R N 2.028 122.180 120.500 -0.579 0.000 2.480 14 R HA 0.593 4.933 4.340 -0.000 0.000 0.306 14 R C -1.564 174.359 176.300 -0.628 0.000 0.958 14 R CA -0.403 55.452 56.100 -0.408 0.000 0.861 14 R CB 1.702 31.878 30.300 -0.207 0.000 1.171 14 R HN 0.275 nan 8.270 nan 0.000 0.445 15 F N 0.125 120.055 119.950 -0.033 0.000 2.532 15 F HA 0.578 5.105 4.527 -0.000 0.000 0.321 15 F C 0.890 176.669 175.800 -0.035 0.000 1.089 15 F CA -0.953 57.022 58.000 -0.042 0.000 0.926 15 F CB 2.288 41.256 39.000 -0.053 0.000 1.168 15 F HN 0.533 nan 8.300 nan 0.000 0.459 16 G N 2.625 111.512 108.800 0.144 0.000 2.356 16 G HA2 0.702 4.662 3.960 -0.000 0.000 0.322 16 G HA3 0.702 4.662 3.960 -0.000 0.000 0.322 16 G C -1.153 173.790 174.900 0.072 0.000 1.125 16 G CA -0.534 44.612 45.100 0.078 0.000 0.885 16 G HN 0.577 nan 8.290 nan 0.000 0.467 17 I N 1.759 122.355 120.570 0.043 0.000 2.436 17 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 17 I C -0.585 175.540 176.117 0.013 0.000 1.010 17 I CA -0.971 60.340 61.300 0.018 0.000 1.098 17 I CB 2.472 40.476 38.000 0.006 0.000 1.266 17 I HN 0.061 nan 8.210 nan 0.000 0.434 18 V N 5.573 125.490 119.914 0.005 0.000 2.357 18 V HA 0.702 4.822 4.120 -0.000 0.000 0.284 18 V C 0.068 176.164 176.094 0.003 0.000 1.018 18 V CA -0.446 61.858 62.300 0.005 0.000 0.841 18 V CB 1.382 33.206 31.823 0.001 0.000 0.991 18 V HN 0.811 nan 8.190 nan 0.000 0.437 19 A N 3.903 126.731 122.820 0.015 0.000 2.343 19 A HA 0.808 5.128 4.320 -0.000 0.000 0.308 19 A C 0.167 177.777 177.584 0.043 0.000 1.092 19 A CA -0.497 51.553 52.037 0.022 0.000 0.751 19 A CB 1.379 20.394 19.000 0.025 0.000 1.203 19 A HN 0.900 nan 8.150 nan 0.000 0.452 20 S N 2.040 117.774 115.700 0.056 0.000 2.632 20 S HA 0.423 4.893 4.470 -0.000 0.000 0.267 20 S C 0.726 175.400 174.600 0.123 0.000 1.276 20 S CA -0.593 57.663 58.200 0.093 0.000 0.998 20 S CB 1.060 64.324 63.200 0.107 0.000 0.953 20 S HN 0.705 nan 8.310 nan 0.000 0.547 21 R N -0.998 119.591 120.500 0.149 0.000 2.237 21 R HA 0.257 4.597 4.340 -0.000 0.000 0.195 21 R C -0.036 176.394 176.300 0.218 0.000 0.956 21 R CA -0.151 56.040 56.100 0.151 0.000 1.029 21 R CB -0.033 30.318 30.300 0.085 0.000 0.972 21 R HN 0.633 nan 8.270 nan 0.000 0.493 22 F N 3.036 123.046 119.950 0.100 0.000 2.572 22 F HA -0.069 4.458 4.527 -0.000 0.000 0.370 22 F C 0.428 176.286 175.800 0.098 0.000 1.103 22 F CA 0.430 58.492 58.000 0.103 0.000 1.286 22 F CB 0.424 39.481 39.000 0.095 0.000 1.105 22 F HN 0.166 nan 8.300 nan 0.000 0.583 23 N N 3.339 122.153 118.700 0.189 0.000 2.754 23 N HA -0.297 4.443 4.740 -0.000 0.000 0.248 23 N C 1.181 176.725 175.510 0.056 0.000 1.093 23 N CA 1.155 54.289 53.050 0.139 0.000 0.699 23 N CB -1.583 37.057 38.487 0.256 0.000 1.016 23 N HN 0.868 nan 8.380 nan 0.000 0.552 24 H N -0.956 118.137 119.070 0.038 0.000 2.422 24 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 24 H C 1.705 177.047 175.328 0.024 0.000 1.098 24 H CA 1.604 57.671 56.048 0.031 0.000 1.315 24 H CB -0.206 29.564 29.762 0.012 0.000 1.382 24 H HN 0.366 nan 8.280 nan 0.000 0.523 25 A N 1.519 123.898 122.820 -0.734 0.000 2.019 25 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 25 A C 2.731 180.226 177.584 -0.149 0.000 1.164 25 A CA 1.275 53.046 52.037 -0.443 0.000 0.644 25 A CB -0.540 18.225 19.000 -0.392 0.000 0.805 25 A HN 0.443 nan 8.150 nan 0.000 0.449 26 L N -1.534 119.637 121.223 -0.088 0.000 2.286 26 L HA -0.007 4.333 4.340 -0.000 0.000 0.203 26 L C 2.386 179.265 176.870 0.014 0.000 1.068 26 L CA 0.381 55.211 54.840 -0.018 0.000 0.811 26 L CB -0.479 41.582 42.059 0.004 0.000 0.989 26 L HN 0.164 nan 8.230 nan 0.000 0.467 27 V N 0.286 120.222 119.914 0.037 0.000 2.332 27 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 27 V C 2.034 178.162 176.094 0.056 0.000 1.055 27 V CA 1.939 64.272 62.300 0.054 0.000 1.038 27 V CB -0.560 31.315 31.823 0.087 0.000 0.651 27 V HN 0.428 nan 8.190 nan 0.000 0.450 28 D N -0.222 120.220 120.400 0.071 0.000 2.178 28 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 28 D C 2.379 178.710 176.300 0.051 0.000 0.980 28 D CA 0.845 54.890 54.000 0.075 0.000 0.842 28 D CB -0.246 40.620 40.800 0.109 0.000 0.948 28 D HN 0.364 nan 8.370 nan 0.000 0.472 29 R N 0.346 120.869 120.500 0.038 0.000 2.090 29 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 29 R C 2.577 178.904 176.300 0.046 0.000 1.110 29 R CA 0.261 56.381 56.100 0.035 0.000 0.973 29 R CB -0.902 29.410 30.300 0.021 0.000 0.869 29 R HN 0.312 nan 8.270 nan 0.000 0.440 30 L N 0.528 121.775 121.223 0.041 0.000 2.046 30 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 30 L C 2.511 179.407 176.870 0.042 0.000 1.077 30 L CA 1.077 55.942 54.840 0.043 0.000 0.747 30 L CB -0.716 41.356 42.059 0.021 0.000 0.896 30 L HN -0.078 nan 8.230 nan 0.000 0.432 31 V N -0.033 119.902 119.914 0.035 0.000 2.343 31 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 31 V C 2.369 178.484 176.094 0.036 0.000 1.051 31 V CA 1.736 64.052 62.300 0.027 0.000 1.036 31 V CB -0.501 31.340 31.823 0.030 0.000 0.654 31 V HN 0.445 nan 8.190 nan 0.000 0.451 32 E N 0.353 120.583 120.200 0.051 0.000 2.118 32 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 32 E C 2.314 178.974 176.600 0.099 0.000 0.992 32 E CA 1.323 57.760 56.400 0.062 0.000 0.804 32 E CB -0.487 29.248 29.700 0.058 0.000 0.741 32 E HN 0.654 nan 8.360 nan 0.000 0.458 33 G N 0.863 109.742 108.800 0.132 0.000 2.402 33 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 33 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 33 G C 1.663 176.681 174.900 0.196 0.000 1.162 33 G CA 0.726 45.992 45.100 0.276 0.000 0.777 33 G HN 0.345 nan 8.290 nan 0.000 0.539 34 A N 0.736 123.581 122.820 0.042 0.000 1.902 34 A HA 0.078 4.397 4.320 -0.000 0.000 0.217 34 A C 2.391 179.886 177.584 -0.148 0.000 1.181 34 A CA 1.222 53.197 52.037 -0.104 0.000 0.623 34 A CB -0.330 18.614 19.000 -0.093 0.000 0.818 34 A HN 0.368 nan 8.150 nan 0.000 0.443 35 I N -0.442 120.094 120.570 -0.057 0.000 2.252 35 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 35 I C 2.292 178.388 176.117 -0.035 0.000 1.102 35 I CA 1.755 63.025 61.300 -0.050 0.000 1.385 35 I CB -0.399 37.599 38.000 -0.004 0.000 1.064 35 I HN 0.385 nan 8.210 nan 0.000 0.414 36 D N 0.368 120.789 120.400 0.034 0.000 2.104 36 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 36 D C 2.324 178.650 176.300 0.044 0.000 0.994 36 D CA 1.422 55.480 54.000 0.096 0.000 0.830 36 D CB -0.181 40.753 40.800 0.224 0.000 0.959 36 D HN 0.393 nan 8.370 nan 0.000 0.452 37 C N -0.298 118.891 119.300 -0.185 0.000 2.413 37 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 37 C C 2.773 177.613 174.990 -0.249 0.000 1.236 37 C CA 0.707 59.376 59.018 -0.582 0.000 1.735 37 C CB -1.415 25.475 27.740 -1.418 0.000 2.031 37 C HN 0.442 nan 8.230 nan 0.000 0.474 38 I N 0.383 120.774 120.570 -0.298 0.000 2.142 38 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 38 I C 2.529 178.619 176.117 -0.045 0.000 1.078 38 I CA 1.730 62.884 61.300 -0.243 0.000 1.343 38 I CB -0.535 37.273 38.000 -0.320 0.000 1.046 38 I HN 0.204 nan 8.210 nan 0.000 0.405 39 V N 0.697 120.598 119.914 -0.022 0.000 2.343 39 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 39 V C 2.383 178.492 176.094 0.026 0.000 1.051 39 V CA 1.808 64.119 62.300 0.019 0.000 1.036 39 V CB -0.709 31.127 31.823 0.021 0.000 0.654 39 V HN 0.367 nan 8.190 nan 0.000 0.451 40 R N -1.097 119.416 120.500 0.022 0.000 2.307 40 R HA -0.002 4.338 4.340 -0.000 0.000 0.199 40 R C 1.605 177.833 176.300 -0.120 0.000 1.000 40 R CA 0.505 56.593 56.100 -0.020 0.000 1.023 40 R CB -0.160 30.145 30.300 0.009 0.000 0.908 40 R HN 0.621 nan 8.270 nan 0.000 0.473 41 H N -1.127 117.924 119.070 -0.033 0.000 2.526 41 H HA 0.154 4.710 4.556 -0.000 0.000 0.274 41 H C 1.145 176.473 175.328 0.000 0.000 0.999 41 H CA 0.744 56.775 56.048 -0.028 0.000 1.157 41 H CB 0.904 30.613 29.762 -0.089 0.000 1.407 41 H HN 0.420 nan 8.280 nan 0.000 0.568 42 G N -0.526 108.324 108.800 0.084 0.000 2.184 42 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 42 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 42 G C 0.777 175.725 174.900 0.081 0.000 0.995 42 G CA -0.189 44.953 45.100 0.070 0.000 0.651 42 G HN 0.687 nan 8.290 nan 0.000 0.511 43 G N -0.082 108.781 108.800 0.105 0.000 2.503 43 G HA2 0.539 4.499 3.960 -0.000 0.000 0.257 43 G HA3 0.539 4.499 3.960 -0.000 0.000 0.257 43 G C 0.129 175.083 174.900 0.090 0.000 1.214 43 G CA -0.493 44.686 45.100 0.132 0.000 0.839 43 G HN 0.440 nan 8.290 nan 0.000 0.559 44 R N 0.521 121.072 120.500 0.085 0.000 2.349 44 R HA 0.163 4.503 4.340 -0.000 0.000 0.299 44 R C 1.121 177.459 176.300 0.063 0.000 1.027 44 R CA -0.356 55.779 56.100 0.059 0.000 0.958 44 R CB 1.555 31.881 30.300 0.043 0.000 1.047 44 R HN 0.828 nan 8.270 nan 0.000 0.468 45 E N 1.608 121.835 120.200 0.046 0.000 2.204 45 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 45 E C 0.563 177.188 176.600 0.042 0.000 0.990 45 E CA 1.545 57.971 56.400 0.042 0.000 0.821 45 E CB -0.017 29.701 29.700 0.030 0.000 0.750 45 E HN 0.599 nan 8.360 nan 0.000 0.477 46 E N 0.578 120.799 120.200 0.035 0.000 2.338 46 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 46 E C 0.726 177.344 176.600 0.030 0.000 1.007 46 E CA 1.142 57.559 56.400 0.028 0.000 0.849 46 E CB -0.018 29.694 29.700 0.021 0.000 0.774 46 E HN 0.320 nan 8.360 nan 0.000 0.506 47 D N -0.123 120.302 120.400 0.043 0.000 2.325 47 D HA 0.103 4.743 4.640 -0.000 0.000 0.225 47 D C -0.036 176.306 176.300 0.069 0.000 1.096 47 D CA 0.164 54.187 54.000 0.039 0.000 0.844 47 D CB 0.307 41.125 40.800 0.031 0.000 0.925 47 D HN 0.199 nan 8.370 nan 0.000 0.513 48 I N 0.465 121.083 120.570 0.079 0.000 2.392 48 I HA 0.149 4.319 4.170 -0.000 0.000 0.295 48 I C 0.235 176.386 176.117 0.056 0.000 0.985 48 I CA -0.180 61.178 61.300 0.095 0.000 1.221 48 I CB 1.833 39.883 38.000 0.082 0.000 1.366 48 I HN -0.362 nan 8.210 nan 0.000 0.467 49 T N 7.004 121.590 114.554 0.054 0.000 2.772 49 T HA 0.445 4.795 4.350 -0.000 0.000 0.288 49 T C -0.627 174.093 174.700 0.033 0.000 0.994 49 T CA -0.354 61.766 62.100 0.034 0.000 0.951 49 T CB 1.107 69.989 68.868 0.023 0.000 0.933 49 T HN 0.216 nan 8.240 nan 0.000 0.447 50 L N 5.622 126.861 121.223 0.026 0.000 2.296 50 L HA 0.734 5.074 4.340 -0.000 0.000 0.286 50 L C -1.024 175.856 176.870 0.018 0.000 1.023 50 L CA -0.450 54.403 54.840 0.022 0.000 0.812 50 L CB 1.180 43.251 42.059 0.020 0.000 1.223 50 L HN 0.403 nan 8.230 nan 0.000 0.421 51 V N 5.932 125.856 119.914 0.017 0.000 2.448 51 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 51 V C 0.006 176.111 176.094 0.020 0.000 1.025 51 V CA -0.686 61.623 62.300 0.016 0.000 0.859 51 V CB 1.660 33.491 31.823 0.013 0.000 0.988 51 V HN 0.710 nan 8.190 nan 0.000 0.431 52 R N 3.037 123.550 120.500 0.022 0.000 2.474 52 R HA 0.816 5.156 4.340 -0.000 0.000 0.295 52 R C -0.725 175.596 176.300 0.035 0.000 0.980 52 R CA -0.537 55.580 56.100 0.028 0.000 0.934 52 R CB 2.040 32.354 30.300 0.024 0.000 1.101 52 R HN 0.655 nan 8.270 nan 0.000 0.469 53 V N -0.223 119.720 119.914 0.048 0.000 3.130 53 V HA 0.461 4.581 4.120 -0.000 0.000 0.310 53 V C -2.479 173.668 176.094 0.088 0.000 1.158 53 V CA -2.203 60.134 62.300 0.061 0.000 1.029 53 V CB 2.300 34.158 31.823 0.058 0.000 1.057 53 V HN 0.457 nan 8.190 nan 0.000 0.436 54 P HA 0.175 nan 4.420 nan 0.000 0.214 54 P C 0.623 178.045 177.300 0.203 0.000 1.162 54 P CA 2.007 65.192 63.100 0.142 0.000 0.879 54 P CB 0.025 31.811 31.700 0.144 0.000 0.786 55 G N -2.658 106.263 108.800 0.202 0.000 2.766 55 G HA2 0.334 4.294 3.960 -0.000 0.000 0.288 55 G HA3 0.334 4.294 3.960 -0.000 0.000 0.288 55 G C 0.588 175.577 174.900 0.148 0.000 1.408 55 G CA -0.123 45.102 45.100 0.208 0.000 0.852 55 G HN -0.192 nan 8.290 nan 0.000 0.487 56 S N -0.635 115.122 115.700 0.095 0.000 2.400 56 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 56 S C 1.616 176.271 174.600 0.091 0.000 1.025 56 S CA 1.370 59.604 58.200 0.056 0.000 0.993 56 S CB -0.316 62.884 63.200 -0.000 0.000 0.808 56 S HN 0.587 nan 8.310 nan 0.000 0.478 57 W N 2.275 123.558 121.300 -0.028 0.000 2.325 57 W HA -0.206 4.454 4.660 -0.000 0.000 0.299 57 W C 1.115 177.636 176.519 0.003 0.000 1.215 57 W CA 1.676 59.011 57.345 -0.016 0.000 1.244 57 W CB -0.172 29.285 29.460 -0.004 0.000 1.140 57 W HN 0.329 nan 8.180 nan 0.000 0.523 58 E N 0.072 120.335 120.200 0.105 0.000 2.478 58 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 58 E C 1.915 178.496 176.600 -0.031 0.000 1.045 58 E CA 0.456 56.873 56.400 0.029 0.000 0.868 58 E CB -0.424 29.355 29.700 0.131 0.000 0.885 58 E HN 0.307 nan 8.360 nan 0.000 0.505 59 I N 1.255 121.805 120.570 -0.034 0.000 2.163 59 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 59 I C -0.790 175.289 176.117 -0.064 0.000 1.085 59 I CA 1.150 62.429 61.300 -0.034 0.000 1.347 59 I CB -1.165 36.821 38.000 -0.022 0.000 1.044 59 I HN 0.117 nan 8.210 nan 0.000 0.408 60 P HA -0.168 nan 4.420 nan 0.000 0.215 60 P C 2.037 179.277 177.300 -0.099 0.000 1.157 60 P CA 1.181 64.211 63.100 -0.116 0.000 0.868 60 P CB 0.009 31.599 31.700 -0.185 0.000 0.788 61 V N -0.233 119.611 119.914 -0.117 0.000 2.407 61 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 61 V C 2.141 178.209 176.094 -0.042 0.000 1.055 61 V CA 2.417 64.672 62.300 -0.075 0.000 1.049 61 V CB -1.347 30.435 31.823 -0.067 0.000 0.662 61 V HN 0.054 nan 8.190 nan 0.000 0.455 62 A N -0.482 122.318 122.820 -0.032 0.000 1.929 62 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 62 A C 2.394 179.968 177.584 -0.017 0.000 1.176 62 A CA 1.749 53.778 52.037 -0.015 0.000 0.628 62 A CB -0.845 18.154 19.000 -0.003 0.000 0.816 62 A HN 0.749 nan 8.150 nan 0.000 0.444 63 A N -0.333 122.473 122.820 -0.023 0.000 1.972 63 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 63 A C 2.348 179.918 177.584 -0.023 0.000 1.169 63 A CA 1.812 53.837 52.037 -0.020 0.000 0.635 63 A CB -1.284 17.704 19.000 -0.020 0.000 0.810 63 A HN 0.702 nan 8.150 nan 0.000 0.446 64 G N -0.500 108.282 108.800 -0.031 0.000 2.422 64 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 64 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 64 G C 1.400 176.287 174.900 -0.022 0.000 1.146 64 G CA 1.015 46.097 45.100 -0.030 0.000 0.769 64 G HN 0.480 nan 8.290 nan 0.000 0.547 65 E N 0.331 120.520 120.200 -0.018 0.000 2.072 65 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 65 E C 2.711 179.305 176.600 -0.011 0.000 0.982 65 E CA 0.193 56.585 56.400 -0.012 0.000 0.803 65 E CB -0.365 29.330 29.700 -0.008 0.000 0.755 65 E HN 0.395 nan 8.360 nan 0.000 0.453 66 L N 0.484 121.701 121.223 -0.010 0.000 2.056 66 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 66 L C 2.401 179.262 176.870 -0.015 0.000 1.078 66 L CA 1.150 55.985 54.840 -0.009 0.000 0.749 66 L CB -0.473 41.584 42.059 -0.004 0.000 0.901 66 L HN 0.064 nan 8.230 nan 0.000 0.433 67 A N -0.275 122.534 122.820 -0.018 0.000 2.067 67 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 67 A C 2.237 179.808 177.584 -0.022 0.000 1.158 67 A CA 1.044 53.066 52.037 -0.024 0.000 0.661 67 A CB -0.409 18.575 19.000 -0.028 0.000 0.801 67 A HN 0.335 nan 8.150 nan 0.000 0.452 68 R N -0.150 120.340 120.500 -0.018 0.000 2.276 68 R HA 0.042 4.382 4.340 -0.000 0.000 0.203 68 R C -0.063 176.228 176.300 -0.014 0.000 1.017 68 R CA 0.290 56.381 56.100 -0.014 0.000 1.010 68 R CB -0.027 30.266 30.300 -0.012 0.000 0.900 68 R HN 0.368 nan 8.270 nan 0.000 0.469 69 K N 1.223 121.613 120.400 -0.017 0.000 2.379 69 K HA -0.044 4.276 4.320 -0.000 0.000 0.284 69 K C 0.697 177.284 176.600 -0.022 0.000 1.044 69 K CA 0.038 56.314 56.287 -0.018 0.000 0.974 69 K CB 0.981 33.470 32.500 -0.018 0.000 0.962 69 K HN 0.080 nan 8.250 nan 0.000 0.474 70 E N 2.219 122.408 120.200 -0.019 0.000 2.268 70 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 70 E C 0.393 176.975 176.600 -0.029 0.000 0.995 70 E CA 1.296 57.684 56.400 -0.019 0.000 0.836 70 E CB 0.278 29.970 29.700 -0.014 0.000 0.763 70 E HN 0.596 nan 8.360 nan 0.000 0.491 71 D N -0.109 120.271 120.400 -0.033 0.000 2.358 71 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 71 D C 0.146 176.407 176.300 -0.066 0.000 1.123 71 D CA -0.067 53.906 54.000 -0.045 0.000 0.833 71 D CB 0.053 40.832 40.800 -0.035 0.000 0.946 71 D HN 0.041 nan 8.370 nan 0.000 0.505 72 I N 1.409 121.939 120.570 -0.067 0.000 2.362 72 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 72 I C 0.353 176.398 176.117 -0.120 0.000 0.994 72 I CA -0.466 60.778 61.300 -0.093 0.000 1.158 72 I CB 2.051 40.018 38.000 -0.055 0.000 1.315 72 I HN -0.187 nan 8.210 nan 0.000 0.451 73 D N 4.750 125.026 120.400 -0.207 0.000 2.249 73 D HA 0.187 4.827 4.640 -0.000 0.000 0.205 73 D C 0.639 176.833 176.300 -0.177 0.000 0.962 73 D CA 0.751 54.628 54.000 -0.205 0.000 0.860 73 D CB 1.042 41.657 40.800 -0.307 0.000 0.955 73 D HN 0.606 nan 8.370 nan 0.000 0.505 74 A N -0.065 122.663 122.820 -0.153 0.000 2.605 74 A HA 0.527 4.847 4.320 -0.000 0.000 0.294 74 A C -1.373 176.235 177.584 0.041 0.000 1.062 74 A CA -0.585 51.423 52.037 -0.049 0.000 0.682 74 A CB 1.536 20.551 19.000 0.025 0.000 1.278 74 A HN -0.110 nan 8.150 nan 0.000 0.410 75 V N 1.600 121.526 119.914 0.021 0.000 2.555 75 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 75 V C -0.590 175.522 176.094 0.031 0.000 1.038 75 V CA -0.283 62.038 62.300 0.035 0.000 0.887 75 V CB 1.593 33.419 31.823 0.005 0.000 0.991 75 V HN 0.670 nan 8.190 nan 0.000 0.434 76 I N 3.801 124.387 120.570 0.027 0.000 2.355 76 I HA 0.645 4.815 4.170 -0.000 0.000 0.288 76 I C 0.404 176.512 176.117 -0.015 0.000 0.999 76 I CA -0.351 60.944 61.300 -0.008 0.000 1.163 76 I CB 1.662 39.634 38.000 -0.047 0.000 1.316 76 I HN 0.674 nan 8.210 nan 0.000 0.454 77 A N 8.208 131.017 122.820 -0.018 0.000 2.289 77 A HA 0.812 5.132 4.320 -0.000 0.000 0.298 77 A C -0.422 177.103 177.584 -0.098 0.000 1.208 77 A CA -0.300 51.714 52.037 -0.037 0.000 0.845 77 A CB 0.285 19.283 19.000 -0.002 0.000 1.125 77 A HN 0.696 nan 8.150 nan 0.000 0.517 78 I N 2.384 122.906 120.570 -0.080 0.000 2.478 78 I HA 0.645 4.815 4.170 -0.000 0.000 0.287 78 I C 0.414 176.493 176.117 -0.063 0.000 1.042 78 I CA -0.249 61.000 61.300 -0.085 0.000 1.067 78 I CB 2.304 40.279 38.000 -0.041 0.000 1.233 78 I HN 0.813 nan 8.210 nan 0.000 0.431 79 G N 4.442 113.188 108.800 -0.089 0.000 2.623 79 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 79 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 79 G C -1.996 172.882 174.900 -0.037 0.000 1.437 79 G CA -0.435 44.641 45.100 -0.040 0.000 0.798 79 G HN 0.248 nan 8.290 nan 0.000 0.488 80 V N 0.761 120.691 119.914 0.026 0.000 2.488 80 V HA 0.474 4.594 4.120 -0.000 0.000 0.293 80 V C -0.432 175.709 176.094 0.079 0.000 1.027 80 V CA -0.446 61.885 62.300 0.051 0.000 0.862 80 V CB 1.287 33.159 31.823 0.081 0.000 1.008 80 V HN 0.613 nan 8.190 nan 0.000 0.428 81 L N 6.108 127.376 121.223 0.075 0.000 2.282 81 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 81 L C -0.641 176.439 176.870 0.350 0.000 1.033 81 L CA -0.235 54.686 54.840 0.136 0.000 0.807 81 L CB 1.662 43.695 42.059 -0.043 0.000 1.209 81 L HN 0.492 nan 8.230 nan 0.000 0.423 82 I N 3.483 124.250 120.570 0.329 0.000 2.466 82 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 82 I C 0.055 176.222 176.117 0.084 0.000 1.026 82 I CA -0.689 60.727 61.300 0.194 0.000 1.078 82 I CB 1.919 39.995 38.000 0.126 0.000 1.249 82 I HN 0.567 nan 8.210 nan 0.000 0.429 83 R N 3.789 124.052 120.500 -0.395 0.000 2.522 83 R HA 0.270 4.610 4.340 -0.000 0.000 0.284 83 R C 0.351 176.557 176.300 -0.157 0.000 1.032 83 R CA 0.327 56.079 56.100 -0.581 0.000 1.049 83 R CB 0.625 30.381 30.300 -0.907 0.000 0.956 83 R HN 0.895 nan 8.270 nan 0.000 0.422 84 G N 1.473 110.254 108.800 -0.033 0.000 2.782 84 G HA2 0.369 4.329 3.960 -0.000 0.000 0.201 84 G HA3 0.369 4.329 3.960 -0.000 0.000 0.201 84 G C 0.334 175.233 174.900 -0.003 0.000 1.374 84 G CA 0.208 45.317 45.100 0.015 0.000 1.039 84 G HN 0.682 nan 8.290 nan 0.000 0.576 85 A N -1.228 121.605 122.820 0.021 0.000 2.021 85 A HA 0.327 4.647 4.320 -0.000 0.000 0.216 85 A C 1.615 179.217 177.584 0.031 0.000 1.163 85 A CA 1.882 53.928 52.037 0.015 0.000 0.676 85 A CB -0.735 18.275 19.000 0.017 0.000 0.818 85 A HN 0.994 nan 8.150 nan 0.000 0.453 86 T N -4.091 110.500 114.554 0.062 0.000 2.937 86 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 86 T C -2.255 172.527 174.700 0.136 0.000 1.012 86 T CA -1.590 60.567 62.100 0.095 0.000 0.997 86 T CB 1.393 70.328 68.868 0.111 0.000 1.136 86 T HN -0.014 nan 8.240 nan 0.000 0.551 87 P HA 0.093 nan 4.420 nan 0.000 0.247 87 P C 0.852 178.285 177.300 0.223 0.000 1.225 87 P CA 0.402 63.594 63.100 0.153 0.000 0.768 87 P CB -0.324 31.479 31.700 0.171 0.000 1.020 88 H N -0.214 118.974 119.070 0.197 0.000 2.353 88 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 88 H C 1.655 177.087 175.328 0.173 0.000 1.103 88 H CA 1.876 58.050 56.048 0.211 0.000 1.293 88 H CB -0.870 28.960 29.762 0.113 0.000 1.372 88 H HN 0.083 nan 8.280 nan 0.000 0.501 89 F N 1.173 121.159 119.950 0.060 0.000 2.087 89 F HA -0.305 4.222 4.527 -0.000 0.000 0.299 89 F C 2.027 177.773 175.800 -0.090 0.000 1.100 89 F CA 2.055 60.044 58.000 -0.019 0.000 1.226 89 F CB -0.221 38.773 39.000 -0.010 0.000 0.983 89 F HN 0.197 nan 8.300 nan 0.000 0.479 90 D N -0.368 120.039 120.400 0.012 0.000 2.104 90 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 90 D C 2.158 178.226 176.300 -0.388 0.000 0.994 90 D CA 2.041 55.888 54.000 -0.255 0.000 0.830 90 D CB -0.816 39.730 40.800 -0.424 0.000 0.959 90 D HN 0.449 nan 8.370 nan 0.000 0.452 91 Y N 0.588 120.847 120.300 -0.067 0.000 2.200 91 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 91 Y C 2.447 178.323 175.900 -0.040 0.000 1.137 91 Y CA 0.065 58.123 58.100 -0.070 0.000 1.163 91 Y CB -0.103 38.287 38.460 -0.118 0.000 0.988 91 Y HN -0.054 nan 8.280 nan 0.000 0.518 92 I N 0.253 120.823 120.570 -0.000 0.000 2.179 92 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 92 I C 2.593 178.684 176.117 -0.043 0.000 1.088 92 I CA 1.373 62.714 61.300 0.068 0.000 1.357 92 I CB -1.844 36.149 38.000 -0.012 0.000 1.051 92 I HN 0.173 nan 8.210 nan 0.000 0.409 93 A N 0.258 122.928 122.820 -0.250 0.000 1.940 93 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 93 A C 2.598 180.109 177.584 -0.123 0.000 1.176 93 A CA 2.206 54.083 52.037 -0.266 0.000 0.631 93 A CB -0.809 17.853 19.000 -0.563 0.000 0.814 93 A HN 0.437 nan 8.150 nan 0.000 0.446 94 S N -0.374 115.263 115.700 -0.106 0.000 2.355 94 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 94 S C 1.901 176.478 174.600 -0.039 0.000 1.031 94 S CA 1.320 59.484 58.200 -0.060 0.000 0.993 94 S CB -0.248 62.938 63.200 -0.024 0.000 0.859 94 S HN 0.580 nan 8.310 nan 0.000 0.453 95 E N 0.725 120.924 120.200 -0.001 0.000 2.152 95 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 95 E C 2.182 178.701 176.600 -0.134 0.000 0.983 95 E CA 0.389 56.752 56.400 -0.062 0.000 0.818 95 E CB -0.721 28.953 29.700 -0.045 0.000 0.758 95 E HN 0.333 nan 8.360 nan 0.000 0.467 96 V N 1.495 121.359 119.914 -0.083 0.000 2.358 96 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 96 V C 2.354 178.454 176.094 0.010 0.000 1.047 96 V CA 2.373 64.641 62.300 -0.053 0.000 1.035 96 V CB -0.413 31.418 31.823 0.013 0.000 0.658 96 V HN 0.361 nan 8.190 nan 0.000 0.452 97 S N -0.002 115.695 115.700 -0.005 0.000 2.368 97 S HA -0.275 4.195 4.470 -0.000 0.000 0.224 97 S C 2.114 176.606 174.600 -0.179 0.000 1.029 97 S CA 1.764 59.861 58.200 -0.172 0.000 0.988 97 S CB -0.640 62.362 63.200 -0.330 0.000 0.838 97 S HN 0.713 nan 8.310 nan 0.000 0.462 98 K N 1.766 122.088 120.400 -0.131 0.000 2.057 98 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 98 K C 2.295 178.832 176.600 -0.105 0.000 1.049 98 K CA 1.431 57.651 56.287 -0.113 0.000 0.931 98 K CB -1.039 31.411 32.500 -0.084 0.000 0.714 98 K HN 0.440 nan 8.250 nan 0.000 0.440 99 G N 1.603 110.335 108.800 -0.113 0.000 2.421 99 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 99 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 99 G C 1.537 176.386 174.900 -0.086 0.000 1.171 99 G CA 0.882 45.913 45.100 -0.115 0.000 0.775 99 G HN 0.233 nan 8.290 nan 0.000 0.543 100 L N 0.689 121.873 121.223 -0.065 0.000 2.046 100 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 100 L C 3.425 180.263 176.870 -0.054 0.000 1.077 100 L CA 1.131 55.951 54.840 -0.034 0.000 0.747 100 L CB -0.419 41.664 42.059 0.040 0.000 0.896 100 L HN 0.317 nan 8.230 nan 0.000 0.432 101 A N 0.189 122.956 122.820 -0.089 0.000 1.898 101 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 101 A C 2.014 179.558 177.584 -0.067 0.000 1.181 101 A CA 2.031 54.013 52.037 -0.092 0.000 0.620 101 A CB -0.816 18.108 19.000 -0.126 0.000 0.819 101 A HN 0.520 nan 8.150 nan 0.000 0.442 102 N N -0.212 118.448 118.700 -0.067 0.000 2.120 102 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 102 N C 1.654 177.138 175.510 -0.044 0.000 1.024 102 N CA 1.320 54.339 53.050 -0.053 0.000 0.852 102 N CB -0.286 38.167 38.487 -0.056 0.000 1.003 102 N HN 0.418 nan 8.380 nan 0.000 0.424 103 L N 0.201 121.395 121.223 -0.048 0.000 2.046 103 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 103 L C 2.631 179.481 176.870 -0.033 0.000 1.077 103 L CA 0.743 55.559 54.840 -0.040 0.000 0.747 103 L CB -0.447 41.586 42.059 -0.043 0.000 0.896 103 L HN 0.186 nan 8.230 nan 0.000 0.432 104 S N 0.078 115.756 115.700 -0.038 0.000 2.359 104 S HA -0.163 4.306 4.470 -0.000 0.000 0.224 104 S C 1.971 176.560 174.600 -0.018 0.000 1.035 104 S CA 1.296 59.472 58.200 -0.039 0.000 1.018 104 S CB -0.175 62.994 63.200 -0.052 0.000 0.876 104 S HN 0.313 nan 8.310 nan 0.000 0.448 105 L N 0.898 122.112 121.223 -0.016 0.000 2.109 105 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 105 L C 2.786 179.657 176.870 0.001 0.000 1.086 105 L CA 1.675 56.515 54.840 -0.001 0.000 0.760 105 L CB -0.639 41.414 42.059 -0.011 0.000 0.910 105 L HN 0.483 nan 8.230 nan 0.000 0.437 106 E N 0.943 121.137 120.200 -0.010 0.000 2.072 106 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 106 E C 2.083 178.682 176.600 -0.002 0.000 0.985 106 E CA 1.073 57.468 56.400 -0.009 0.000 0.801 106 E CB 0.057 29.747 29.700 -0.017 0.000 0.750 106 E HN 0.481 nan 8.360 nan 0.000 0.452 107 L N 0.148 121.369 121.223 -0.002 0.000 2.592 107 L HA 0.212 4.552 4.340 -0.000 0.000 0.227 107 L C 0.318 177.204 176.870 0.026 0.000 1.127 107 L CA -0.051 54.791 54.840 0.003 0.000 0.884 107 L CB -0.053 42.001 42.059 -0.009 0.000 1.065 107 L HN 0.073 nan 8.230 nan 0.000 0.457 108 R N 1.005 121.532 120.500 0.044 0.000 3.251 108 R HA -0.198 4.142 4.340 -0.000 0.000 0.249 108 R C -0.065 176.329 176.300 0.155 0.000 0.949 108 R CA 0.651 56.820 56.100 0.115 0.000 0.645 108 R CB -1.572 28.788 30.300 0.101 0.000 1.065 108 R HN 0.306 nan 8.270 nan 0.000 0.452 109 K N 0.439 120.853 120.400 0.022 0.000 2.525 109 K HA 0.408 4.728 4.320 -0.000 0.000 0.254 109 K C -2.814 173.640 176.600 -0.242 0.000 0.934 109 K CA -2.326 53.894 56.287 -0.111 0.000 0.802 109 K CB 2.203 34.666 32.500 -0.063 0.000 1.295 109 K HN -0.279 nan 8.250 nan 0.000 0.433 110 P HA 0.159 nan 4.420 nan 0.000 0.271 110 P C -0.972 176.230 177.300 -0.164 0.000 1.220 110 P CA 0.101 62.990 63.100 -0.352 0.000 0.768 110 P CB 0.376 31.803 31.700 -0.454 0.000 0.848 111 I N 2.565 123.074 120.570 -0.101 0.000 2.468 111 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 111 I C 0.524 176.639 176.117 -0.004 0.000 1.039 111 I CA -0.599 60.678 61.300 -0.038 0.000 1.074 111 I CB 2.056 40.041 38.000 -0.024 0.000 1.228 111 I HN 0.277 nan 8.210 nan 0.000 0.436 112 T N 1.797 116.360 114.554 0.016 0.000 2.934 112 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 112 T C -0.624 174.155 174.700 0.131 0.000 1.005 112 T CA -0.495 61.636 62.100 0.053 0.000 1.041 112 T CB 1.953 70.828 68.868 0.011 0.000 1.042 112 T HN 0.246 nan 8.240 nan 0.000 0.505 113 F N 1.701 121.629 119.950 -0.036 0.000 2.293 113 F HA 0.609 5.136 4.527 -0.000 0.000 0.370 113 F C 0.723 176.513 175.800 -0.016 0.000 1.090 113 F CA -1.330 56.653 58.000 -0.029 0.000 1.133 113 F CB 0.459 39.441 39.000 -0.030 0.000 1.360 113 F HN 0.854 nan 8.300 nan 0.000 0.489 114 G N 4.730 113.368 108.800 -0.269 0.000 3.959 114 G HA2 0.378 4.338 3.960 -0.000 0.000 0.298 114 G HA3 0.378 4.338 3.960 -0.000 0.000 0.298 114 G C -0.861 173.818 174.900 -0.368 0.000 1.211 114 G CA -0.129 44.828 45.100 -0.239 0.000 1.001 114 G HN 0.339 nan 8.290 nan 0.000 0.561 115 V N 1.961 121.410 119.914 -0.776 0.000 2.350 115 V HA 0.329 4.449 4.120 -0.000 0.000 0.276 115 V C 0.378 176.221 176.094 -0.419 0.000 1.028 115 V CA -0.832 61.085 62.300 -0.640 0.000 0.860 115 V CB 1.236 32.550 31.823 -0.848 0.000 0.990 115 V HN 0.233 nan 8.190 nan 0.000 0.453 116 I N 4.778 125.246 120.570 -0.171 0.000 2.588 116 I HA 0.225 4.395 4.170 -0.000 0.000 0.283 116 I C 0.653 176.782 176.117 0.021 0.000 1.119 116 I CA 0.412 61.687 61.300 -0.042 0.000 1.419 116 I CB 1.343 39.350 38.000 0.010 0.000 1.394 116 I HN 0.746 nan 8.210 nan 0.000 0.562 117 T N 3.196 117.813 114.554 0.105 0.000 3.150 117 T HA 0.716 5.066 4.350 -0.000 0.000 0.383 117 T C -0.423 174.487 174.700 0.350 0.000 1.313 117 T CA -0.759 61.481 62.100 0.233 0.000 1.235 117 T CB 0.820 69.784 68.868 0.161 0.000 1.088 117 T HN 0.606 nan 8.240 nan 0.000 0.556 118 A N 1.799 124.812 122.820 0.322 0.000 2.312 118 A HA 0.652 4.972 4.320 -0.000 0.000 0.326 118 A C 0.802 178.354 177.584 -0.052 0.000 1.172 118 A CA -0.722 51.395 52.037 0.132 0.000 0.821 118 A CB 0.771 19.823 19.000 0.086 0.000 1.166 118 A HN 0.594 nan 8.150 nan 0.000 0.493 119 D N 0.344 120.676 120.400 -0.113 0.000 2.194 119 D HA 0.010 4.650 4.640 -0.000 0.000 0.204 119 D C 0.984 177.187 176.300 -0.161 0.000 0.964 119 D CA 2.120 55.978 54.000 -0.237 0.000 0.846 119 D CB 0.168 40.878 40.800 -0.149 0.000 0.962 119 D HN 0.739 nan 8.370 nan 0.000 0.490 120 T N -2.541 111.970 114.554 -0.072 0.000 2.901 120 T HA 0.322 4.672 4.350 -0.000 0.000 0.293 120 T C 0.844 175.542 174.700 -0.004 0.000 1.084 120 T CA -0.863 61.214 62.100 -0.039 0.000 1.008 120 T CB 1.970 70.823 68.868 -0.024 0.000 1.170 120 T HN -0.168 nan 8.240 nan 0.000 0.509 121 L N 0.948 122.174 121.223 0.005 0.000 2.046 121 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 121 L C 2.565 179.446 176.870 0.019 0.000 1.077 121 L CA 2.298 57.149 54.840 0.019 0.000 0.747 121 L CB -1.006 41.062 42.059 0.016 0.000 0.896 121 L HN 1.000 nan 8.230 nan 0.000 0.432 122 E N -0.850 119.358 120.200 0.013 0.000 2.070 122 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 122 E C 2.150 178.771 176.600 0.035 0.000 1.004 122 E CA 1.846 58.257 56.400 0.018 0.000 0.805 122 E CB -0.189 29.519 29.700 0.014 0.000 0.744 122 E HN 0.702 nan 8.360 nan 0.000 0.451 123 Q N -0.335 119.488 119.800 0.038 0.000 2.124 123 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 123 Q C 2.159 178.197 176.000 0.063 0.000 0.977 123 Q CA 1.325 57.162 55.803 0.057 0.000 0.850 123 Q CB -0.119 28.641 28.738 0.037 0.000 0.901 123 Q HN 0.391 nan 8.270 nan 0.000 0.429 124 A N 0.792 123.643 122.820 0.051 0.000 1.898 124 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 124 A C 2.018 179.628 177.584 0.043 0.000 1.181 124 A CA 1.040 53.109 52.037 0.053 0.000 0.620 124 A CB -0.563 18.471 19.000 0.057 0.000 0.819 124 A HN 0.300 nan 8.150 nan 0.000 0.442 125 I N -0.298 120.292 120.570 0.033 0.000 2.226 125 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 125 I C 2.417 178.548 176.117 0.024 0.000 1.100 125 I CA 1.612 62.923 61.300 0.019 0.000 1.374 125 I CB -0.497 37.507 38.000 0.007 0.000 1.057 125 I HN 0.424 nan 8.210 nan 0.000 0.413 126 E N 0.599 120.826 120.200 0.045 0.000 2.160 126 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 126 E C 1.919 178.572 176.600 0.089 0.000 0.991 126 E CA 1.075 57.512 56.400 0.061 0.000 0.810 126 E CB -0.037 29.771 29.700 0.179 0.000 0.742 126 E HN 0.457 nan 8.360 nan 0.000 0.466 127 R N -0.612 119.942 120.500 0.089 0.000 2.362 127 R HA 0.229 4.569 4.340 -0.000 0.000 0.227 127 R C 0.328 176.658 176.300 0.050 0.000 0.905 127 R CA 0.161 56.310 56.100 0.083 0.000 1.067 127 R CB 0.985 31.329 30.300 0.074 0.000 1.078 127 R HN -0.081 nan 8.270 nan 0.000 0.516 128 A N 0.451 123.291 122.820 0.034 0.000 3.041 128 A HA 0.505 4.825 4.320 -0.000 0.000 0.307 128 A C 0.748 178.339 177.584 0.012 0.000 1.116 128 A CA -0.013 52.039 52.037 0.025 0.000 1.001 128 A CB -0.017 18.995 19.000 0.021 0.000 1.112 128 A HN 0.294 nan 8.150 nan 0.000 0.556 129 G N -0.296 108.506 108.800 0.004 0.000 2.134 129 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 129 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 129 G C 0.515 175.393 174.900 -0.035 0.000 0.993 129 G CA 0.874 45.963 45.100 -0.019 0.000 0.669 129 G HN 1.598 nan 8.290 nan 0.000 0.519 130 T N -2.636 111.898 114.554 -0.035 0.000 2.548 130 T HA 0.552 4.901 4.350 -0.000 0.000 0.214 130 T C 1.874 176.518 174.700 -0.093 0.000 0.873 130 T CA 0.719 62.783 62.100 -0.059 0.000 1.180 130 T CB 0.204 69.041 68.868 -0.052 0.000 1.960 130 T HN 0.417 nan 8.240 nan 0.000 0.505 131 K N 0.537 120.843 120.400 -0.156 0.000 2.211 131 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 131 K C 1.146 177.533 176.600 -0.356 0.000 1.047 131 K CA 1.431 57.549 56.287 -0.283 0.000 0.935 131 K CB -0.489 31.779 32.500 -0.386 0.000 0.728 131 K HN 0.534 nan 8.250 nan 0.000 0.452 132 H N 0.734 119.793 119.070 -0.018 0.000 2.488 132 H HA 0.270 4.826 4.556 -0.000 0.000 0.294 132 H C 1.013 176.331 175.328 -0.016 0.000 1.088 132 H CA 0.447 56.487 56.048 -0.013 0.000 1.086 132 H CB 0.246 30.007 29.762 -0.001 0.000 1.569 132 H HN 0.533 nan 8.280 nan 0.000 0.548 133 G N 1.562 110.382 108.800 0.033 0.000 2.542 133 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 133 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 133 G C -0.296 174.609 174.900 0.009 0.000 1.286 133 G CA -0.285 44.810 45.100 -0.008 0.000 0.904 133 G HN 0.464 nan 8.290 nan 0.000 0.577 134 N N 0.054 118.767 118.700 0.021 0.000 2.549 134 N HA 0.362 5.102 4.740 -0.000 0.000 0.281 134 N C 0.791 176.368 175.510 0.113 0.000 1.084 134 N CA -0.390 52.697 53.050 0.060 0.000 0.862 134 N CB 1.754 40.275 38.487 0.058 0.000 1.333 134 N HN 0.602 nan 8.380 nan 0.000 0.523 135 K N 2.640 123.085 120.400 0.076 0.000 2.209 135 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 135 K C 1.618 178.250 176.600 0.053 0.000 1.048 135 K CA 1.786 58.107 56.287 0.057 0.000 0.940 135 K CB -0.433 32.074 32.500 0.011 0.000 0.729 135 K HN 0.646 nan 8.250 nan 0.000 0.451 136 G N -0.513 108.325 108.800 0.064 0.000 2.404 136 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 136 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 136 G C 1.414 176.361 174.900 0.079 0.000 1.174 136 G CA 0.644 45.771 45.100 0.045 0.000 0.780 136 G HN 0.481 nan 8.290 nan 0.000 0.537 137 W N 1.190 122.468 121.300 -0.038 0.000 2.335 137 W HA -0.072 4.588 4.660 -0.000 0.000 0.311 137 W C 2.644 179.136 176.519 -0.046 0.000 1.213 137 W CA 1.756 59.079 57.345 -0.036 0.000 1.274 137 W CB 0.060 29.514 29.460 -0.010 0.000 1.148 137 W HN 0.371 nan 8.180 nan 0.000 0.498 138 E N -0.163 120.208 120.200 0.286 0.000 2.051 138 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 138 E C 2.172 178.787 176.600 0.024 0.000 0.991 138 E CA 1.718 58.219 56.400 0.168 0.000 0.799 138 E CB -0.442 29.344 29.700 0.142 0.000 0.748 138 E HN 0.201 nan 8.360 nan 0.000 0.449 139 A N 1.002 123.822 122.820 -0.001 0.000 1.969 139 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 139 A C 2.362 179.872 177.584 -0.124 0.000 1.169 139 A CA 1.633 53.644 52.037 -0.042 0.000 0.635 139 A CB -0.660 18.316 19.000 -0.039 0.000 0.810 139 A HN 0.434 nan 8.150 nan 0.000 0.445 140 A N -0.511 122.187 122.820 -0.204 0.000 1.898 140 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 140 A C 2.101 179.420 177.584 -0.440 0.000 1.181 140 A CA 1.621 53.436 52.037 -0.370 0.000 0.620 140 A CB -0.596 18.128 19.000 -0.460 0.000 0.819 140 A HN 0.572 nan 8.150 nan 0.000 0.442 141 L N -0.089 120.867 121.223 -0.445 0.000 2.046 141 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 141 L C 2.673 179.396 176.870 -0.245 0.000 1.077 141 L CA 2.442 57.010 54.840 -0.452 0.000 0.747 141 L CB -0.671 41.159 42.059 -0.382 0.000 0.896 141 L HN 0.381 nan 8.230 nan 0.000 0.432 142 S N -0.962 114.651 115.700 -0.143 0.000 2.370 142 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 142 S C 2.143 176.702 174.600 -0.067 0.000 1.033 142 S CA 1.322 59.478 58.200 -0.073 0.000 1.011 142 S CB -0.422 62.760 63.200 -0.031 0.000 0.852 142 S HN 0.619 nan 8.310 nan 0.000 0.457 143 A N 1.158 123.927 122.820 -0.085 0.000 1.930 143 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 143 A C 2.113 179.770 177.584 0.122 0.000 1.175 143 A CA 1.376 53.417 52.037 0.005 0.000 0.627 143 A CB -0.726 18.282 19.000 0.014 0.000 0.815 143 A HN 0.625 nan 8.150 nan 0.000 0.443 144 I N -0.576 119.995 120.570 0.002 0.000 2.127 144 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 144 I C 2.595 178.742 176.117 0.049 0.000 1.075 144 I CA 1.988 63.336 61.300 0.080 0.000 1.334 144 I CB -0.331 37.574 38.000 -0.158 0.000 1.040 144 I HN 0.547 nan 8.210 nan 0.000 0.405 145 E N 0.700 120.889 120.200 -0.018 0.000 2.051 145 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 145 E C 2.360 178.988 176.600 0.046 0.000 0.991 145 E CA 1.346 57.753 56.400 0.011 0.000 0.799 145 E CB 0.087 29.784 29.700 -0.004 0.000 0.748 145 E HN 0.273 nan 8.360 nan 0.000 0.449 146 M N 0.289 119.900 119.600 0.018 0.000 2.175 146 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 146 M C 2.410 178.707 176.300 -0.005 0.000 1.063 146 M CA 1.358 56.652 55.300 -0.011 0.000 1.119 146 M CB -1.009 31.514 32.600 -0.129 0.000 1.377 146 M HN 0.248 nan 8.290 nan 0.000 0.415 147 A N 0.865 123.686 122.820 0.003 0.000 1.902 147 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 147 A C 2.045 179.675 177.584 0.076 0.000 1.181 147 A CA 1.715 53.753 52.037 0.003 0.000 0.623 147 A CB -0.722 18.250 19.000 -0.046 0.000 0.818 147 A HN 0.462 nan 8.150 nan 0.000 0.443 148 N N -0.161 118.589 118.700 0.083 0.000 2.120 148 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 148 N C 1.669 177.259 175.510 0.134 0.000 1.024 148 N CA 1.564 54.668 53.050 0.091 0.000 0.852 148 N CB -0.590 37.943 38.487 0.075 0.000 1.003 148 N HN 0.437 nan 8.380 nan 0.000 0.424 149 L N 0.288 121.615 121.223 0.173 0.000 2.012 149 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 149 L C 1.816 178.838 176.870 0.252 0.000 1.073 149 L CA 1.592 56.566 54.840 0.222 0.000 0.748 149 L CB -0.816 41.400 42.059 0.260 0.000 0.891 149 L HN -0.045 nan 8.230 nan 0.000 0.431 150 F N 0.285 120.242 119.950 0.011 0.000 2.293 150 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 150 F C 2.333 178.135 175.800 0.003 0.000 1.086 150 F CA 0.967 58.962 58.000 -0.008 0.000 1.375 150 F CB -0.637 38.349 39.000 -0.022 0.000 1.045 150 F HN 0.121 nan 8.300 nan 0.000 0.516 151 K N -0.247 120.246 120.400 0.155 0.000 2.211 151 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 151 K C 2.003 178.642 176.600 0.064 0.000 1.047 151 K CA 1.754 58.091 56.287 0.084 0.000 0.935 151 K CB -0.228 32.312 32.500 0.066 0.000 0.728 151 K HN 0.332 nan 8.250 nan 0.000 0.452 152 S N -0.179 115.574 115.700 0.088 0.000 2.527 152 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 152 S C 1.726 176.382 174.600 0.094 0.000 1.059 152 S CA -0.250 58.027 58.200 0.128 0.000 0.919 152 S CB -0.061 63.260 63.200 0.202 0.000 0.805 152 S HN 0.086 nan 8.310 nan 0.000 0.500 153 L N 1.740 122.912 121.223 -0.087 0.000 2.131 153 L HA 0.402 4.742 4.340 -0.000 0.000 0.206 153 L C 1.114 177.705 176.870 -0.465 0.000 1.087 153 L CA 1.025 55.608 54.840 -0.428 0.000 0.767 153 L CB -0.543 41.136 42.059 -0.633 0.000 0.917 153 L HN 0.198 nan 8.230 nan 0.000 0.441 154 R N 0.000 120.227 120.500 -0.456 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.885 56.100 -0.358 0.000 0.921 154 R CB 0.000 30.192 30.300 -0.179 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535