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 3guo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.760 176.300 -0.900 0.000 1.140 1 M CA 0.000 54.802 55.300 -0.830 0.000 0.988 1 M CB 0.000 31.828 32.600 -1.287 0.000 1.302 2 N N 3.005 121.326 118.700 -0.631 0.000 2.972 2 N HA 0.546 5.290 4.740 0.006 0.000 0.262 2 N C 0.073 175.479 175.510 -0.173 0.000 1.478 2 N CA -0.914 51.993 53.050 -0.239 0.000 0.841 2 N CB 0.350 38.825 38.487 -0.019 0.000 1.512 2 N HN 0.449 nan 8.380 nan 0.000 0.548 3 I N -0.380 120.138 120.570 -0.087 0.000 2.248 3 I HA -0.079 4.095 4.170 0.006 0.000 0.248 3 I C 1.069 177.005 176.117 -0.301 0.000 1.107 3 I CA 1.485 62.647 61.300 -0.231 0.000 1.373 3 I CB -0.532 37.233 38.000 -0.391 0.000 1.055 3 I HN 0.600 nan 8.210 nan 0.000 0.418 4 F N 0.738 120.653 119.950 -0.059 0.000 2.128 4 F HA -0.115 4.414 4.527 0.003 0.000 0.295 4 F C 2.501 178.375 175.800 0.123 0.000 1.100 4 F CA 1.601 59.628 58.000 0.046 0.000 1.260 4 F CB -0.921 38.078 39.000 -0.001 0.000 1.009 4 F HN 0.069 nan 8.300 nan 0.000 0.476 5 E N 0.020 120.309 120.200 0.149 0.000 2.110 5 E HA -0.257 4.096 4.350 0.006 0.000 0.193 5 E C 2.187 178.750 176.600 -0.062 0.000 0.988 5 E CA 1.375 57.785 56.400 0.017 0.000 0.804 5 E CB -0.293 29.354 29.700 -0.089 0.000 0.745 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.619 120.108 119.600 -0.185 0.000 2.086 6 M HA -0.175 4.308 4.480 0.006 0.000 0.261 6 M C 2.037 178.293 176.300 -0.074 0.000 1.067 6 M CA 1.508 56.617 55.300 -0.317 0.000 1.116 6 M CB 0.026 32.362 32.600 -0.440 0.000 1.348 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.261 120.938 121.223 -0.039 0.000 2.056 7 L HA -0.185 4.159 4.340 0.006 0.000 0.207 7 L C 2.667 179.497 176.870 -0.066 0.000 1.078 7 L CA 1.208 56.019 54.840 -0.047 0.000 0.749 7 L CB -0.589 41.389 42.059 -0.135 0.000 0.901 7 L HN 0.327 nan 8.230 nan 0.000 0.433 8 R N 0.079 120.543 120.500 -0.060 0.000 2.119 8 R HA -0.213 4.131 4.340 0.006 0.000 0.246 8 R C 2.218 178.495 176.300 -0.039 0.000 1.146 8 R CA 1.732 57.751 56.100 -0.135 0.000 0.962 8 R CB -0.319 29.950 30.300 -0.052 0.000 0.863 8 R HN 0.330 nan 8.270 nan 0.000 0.442 9 I N 0.001 120.595 120.570 0.039 0.000 2.353 9 I HA -0.222 3.952 4.170 0.006 0.000 0.248 9 I C 1.481 177.660 176.117 0.103 0.000 1.119 9 I CA 1.046 62.401 61.300 0.092 0.000 1.417 9 I CB -0.123 37.999 38.000 0.203 0.000 1.078 9 I HN 0.128 nan 8.210 nan 0.000 0.421 10 D N 0.332 120.816 120.400 0.141 0.000 2.183 10 D HA -0.087 4.557 4.640 0.006 0.000 0.205 10 D C 1.975 178.341 176.300 0.110 0.000 0.962 10 D CA 1.028 55.119 54.000 0.152 0.000 0.849 10 D CB 0.075 41.006 40.800 0.220 0.000 0.978 10 D HN 0.288 nan 8.370 nan 0.000 0.488 11 E N 0.091 120.336 120.200 0.074 0.000 2.460 11 E HA 0.200 4.553 4.350 0.006 0.000 0.200 11 E C 1.396 178.022 176.600 0.043 0.000 1.011 11 E CA 0.344 56.805 56.400 0.101 0.000 0.912 11 E CB 1.091 30.871 29.700 0.133 0.000 0.953 11 E HN 0.163 nan 8.360 nan 0.000 0.494 12 G N 2.073 110.864 108.800 -0.015 0.000 2.582 12 G HA2 -0.287 3.677 3.960 0.006 0.000 0.288 12 G HA3 -0.287 3.677 3.960 0.006 0.000 0.288 12 G C -0.514 174.343 174.900 -0.072 0.000 1.247 12 G CA 0.255 45.326 45.100 -0.049 0.000 0.972 12 G HN 0.216 nan 8.290 nan 0.000 0.557 13 L N 0.206 121.389 121.223 -0.067 0.000 2.543 13 L HA 0.762 5.105 4.340 0.006 0.000 0.265 13 L C -0.962 175.875 176.870 -0.055 0.000 0.945 13 L CA -0.832 53.978 54.840 -0.051 0.000 0.869 13 L CB 1.934 43.959 42.059 -0.056 0.000 1.294 13 L HN 0.772 nan 8.230 nan 0.000 0.405 14 R N 5.976 126.476 120.500 -0.001 0.000 2.514 14 R HA 0.489 4.832 4.340 0.006 0.000 0.296 14 R C -0.076 176.273 176.300 0.081 0.000 1.012 14 R CA -0.523 55.577 56.100 -0.000 0.000 0.897 14 R CB 1.657 31.914 30.300 -0.071 0.000 1.184 14 R HN 0.709 nan 8.270 nan 0.000 0.440 15 L N 0.822 122.077 121.223 0.054 0.000 2.611 15 L HA 0.278 4.621 4.340 0.006 0.000 0.229 15 L C 0.768 177.685 176.870 0.079 0.000 1.137 15 L CA 0.375 55.254 54.840 0.064 0.000 0.901 15 L CB -0.037 42.044 42.059 0.038 0.000 1.098 15 L HN 0.294 nan 8.230 nan 0.000 0.456 16 K N 0.652 121.112 120.400 0.100 0.000 2.221 16 K HA 0.498 4.821 4.320 0.006 0.000 0.243 16 K C -0.267 176.464 176.600 0.217 0.000 0.968 16 K CA -0.788 55.573 56.287 0.123 0.000 0.846 16 K CB 1.971 34.526 32.500 0.093 0.000 1.141 16 K HN -0.140 nan 8.250 nan 0.000 0.434 17 I N 3.747 124.433 120.570 0.192 0.000 2.692 17 I HA 0.033 4.207 4.170 0.006 0.000 0.284 17 I C -0.482 175.827 176.117 0.320 0.000 1.159 17 I CA 0.226 61.661 61.300 0.225 0.000 1.423 17 I CB 0.187 38.282 38.000 0.158 0.000 1.380 17 I HN 0.574 nan 8.210 nan 0.000 0.580 18 Y N 3.410 123.787 120.300 0.129 0.000 2.597 18 Y HA 0.541 5.094 4.550 0.005 0.000 0.340 18 Y C -1.270 174.669 175.900 0.066 0.000 1.097 18 Y CA -1.734 56.421 58.100 0.093 0.000 1.037 18 Y CB 0.730 39.225 38.460 0.058 0.000 1.305 18 Y HN 0.276 nan 8.280 nan 0.000 0.463 19 K N 2.868 123.280 120.400 0.020 0.000 2.276 19 K HA 0.194 4.518 4.320 0.006 0.000 0.285 19 K C -0.719 175.852 176.600 -0.049 0.000 1.062 19 K CA -0.411 55.777 56.287 -0.165 0.000 0.918 19 K CB 0.600 32.992 32.500 -0.181 0.000 1.055 19 K HN 0.858 nan 8.250 nan 0.000 0.477 20 D N 0.985 121.278 120.400 -0.178 0.000 2.425 20 D HA -0.043 4.601 4.640 0.006 0.000 0.274 20 D C 1.185 177.480 176.300 -0.008 0.000 1.242 20 D CA -0.567 53.436 54.000 0.004 0.000 1.060 20 D CB 0.192 40.972 40.800 -0.034 0.000 1.112 20 D HN 0.568 nan 8.370 nan 0.000 0.561 21 c N -2.545 116.074 118.600 0.030 0.000 2.456 21 c HA 0.096 4.670 4.570 0.006 0.000 0.279 21 c C 1.793 175.835 174.090 -0.079 0.000 1.427 21 c CA -0.067 56.256 56.329 -0.010 0.000 1.778 21 c CB -1.325 41.199 42.510 0.023 0.000 1.842 21 c HN 0.589 nan 8.230 nan 0.000 0.531 22 E N 0.596 120.708 120.200 -0.147 0.000 2.479 22 E HA 0.252 4.606 4.350 0.006 0.000 0.193 22 E C 1.733 177.979 176.600 -0.589 0.000 1.049 22 E CA 0.435 56.630 56.400 -0.341 0.000 0.870 22 E CB -0.003 29.457 29.700 -0.400 0.000 0.944 22 E HN 0.800 nan 8.360 nan 0.000 0.492 23 G N 0.903 109.463 108.800 -0.400 0.000 2.143 23 G HA2 -0.265 3.699 3.960 0.006 0.000 0.249 23 G HA3 -0.265 3.699 3.960 0.006 0.000 0.249 23 G C -0.296 174.371 174.900 -0.388 0.000 0.981 23 G CA 0.248 45.125 45.100 -0.371 0.000 0.665 23 G HN 0.141 nan 8.290 nan 0.000 0.528 24 Y N -0.672 119.495 120.300 -0.222 0.000 2.432 24 Y HA 0.685 5.239 4.550 0.006 0.000 0.322 24 Y C 0.725 176.418 175.900 -0.344 0.000 1.246 24 Y CA -2.177 55.769 58.100 -0.257 0.000 1.268 24 Y CB 0.483 38.870 38.460 -0.122 0.000 1.276 24 Y HN 0.145 nan 8.280 nan 0.000 0.499 25 Y N 0.270 120.602 120.300 0.053 0.000 2.335 25 Y HA 0.487 5.040 4.550 0.006 0.000 0.331 25 Y C 0.366 176.181 175.900 -0.141 0.000 1.094 25 Y CA 0.044 58.106 58.100 -0.064 0.000 1.253 25 Y CB 0.895 39.340 38.460 -0.025 0.000 1.203 25 Y HN 0.446 nan 8.280 nan 0.000 0.508 26 T N 4.472 118.955 114.554 -0.118 0.000 2.885 26 T HA 0.624 4.978 4.350 0.006 0.000 0.322 26 T C -1.376 173.260 174.700 -0.107 0.000 1.387 26 T CA -0.664 61.288 62.100 -0.245 0.000 1.041 26 T CB 1.792 70.310 68.868 -0.583 0.000 1.287 26 T HN 0.587 nan 8.240 nan 0.000 0.491 27 I N -0.013 120.636 120.570 0.131 0.000 3.181 27 I HA 0.593 4.766 4.170 0.006 0.000 0.311 27 I C 0.658 176.955 176.117 0.299 0.000 1.287 27 I CA 0.301 61.769 61.300 0.281 0.000 0.958 27 I CB 1.663 39.790 38.000 0.211 0.000 1.294 27 I HN 0.930 nan 8.210 nan 0.000 0.467 28 G N 3.731 112.672 108.800 0.236 0.000 2.583 28 G HA2 -0.296 3.668 3.960 0.006 0.000 0.292 28 G HA3 -0.296 3.668 3.960 0.006 0.000 0.292 28 G C -0.332 174.659 174.900 0.152 0.000 1.203 28 G CA 0.417 45.615 45.100 0.164 0.000 0.987 28 G HN 0.630 nan 8.290 nan 0.000 0.554 29 I N 2.760 123.390 120.570 0.100 0.000 2.257 29 I HA 0.499 4.673 4.170 0.006 0.000 0.290 29 I C 1.396 177.699 176.117 0.309 0.000 1.137 29 I CA 1.141 62.442 61.300 0.001 0.000 1.255 29 I CB 0.367 37.994 38.000 -0.622 0.000 1.485 29 I HN 1.861 nan 8.210 nan 0.000 0.534 30 G N 3.332 112.347 108.800 0.358 0.000 2.283 30 G HA2 -0.358 3.606 3.960 0.006 0.000 0.280 30 G HA3 -0.358 3.606 3.960 0.006 0.000 0.280 30 G C 0.275 175.355 174.900 0.301 0.000 1.029 30 G CA 0.142 45.493 45.100 0.417 0.000 0.840 30 G HN 0.754 nan 8.290 nan 0.000 0.505 31 H N -0.458 118.719 119.070 0.178 0.000 2.934 31 H HA 0.498 5.057 4.556 0.006 0.000 0.273 31 H C 0.584 175.918 175.328 0.010 0.000 1.121 31 H CA -0.887 55.200 56.048 0.066 0.000 1.451 31 H CB 0.458 30.279 29.762 0.099 0.000 1.469 31 H HN 0.300 nan 8.280 nan 0.000 0.476 32 L N 6.222 127.164 121.223 -0.467 0.000 2.418 32 L HA 0.063 4.407 4.340 0.006 0.000 0.274 32 L C 0.034 176.632 176.870 -0.452 0.000 1.135 32 L CA 0.428 55.057 54.840 -0.351 0.000 0.870 32 L CB 0.122 42.030 42.059 -0.251 0.000 1.154 32 L HN 0.864 nan 8.230 nan 0.000 0.462 33 L N 3.120 124.232 121.223 -0.186 0.000 2.102 33 L HA 0.150 4.494 4.340 0.006 0.000 0.202 33 L C 0.957 177.781 176.870 -0.076 0.000 1.076 33 L CA 0.954 55.744 54.840 -0.082 0.000 0.761 33 L CB -0.286 41.789 42.059 0.027 0.000 0.921 33 L HN 0.774 nan 8.230 nan 0.000 0.444 34 T N -2.091 112.436 114.554 -0.045 0.000 2.830 34 T HA 0.228 4.582 4.350 0.006 0.000 0.322 34 T C -0.373 174.264 174.700 -0.105 0.000 1.501 34 T CA -0.666 61.395 62.100 -0.066 0.000 1.036 34 T CB 1.612 70.466 68.868 -0.023 0.000 1.379 34 T HN -0.017 nan 8.240 nan 0.000 0.493 35 K N 0.920 121.172 120.400 -0.246 0.000 2.374 35 K HA 0.249 4.572 4.320 0.006 0.000 0.196 35 K C 0.815 177.371 176.600 -0.074 0.000 1.023 35 K CA -0.140 55.878 56.287 -0.448 0.000 1.103 35 K CB 0.434 32.485 32.500 -0.748 0.000 0.848 35 K HN 0.412 nan 8.250 nan 0.000 0.528 36 S N 2.257 117.965 115.700 0.013 0.000 2.560 36 S HA 0.044 4.518 4.470 0.006 0.000 0.284 36 S C -1.500 173.238 174.600 0.229 0.000 1.327 36 S CA -1.277 56.971 58.200 0.081 0.000 1.055 36 S CB 0.619 63.838 63.200 0.032 0.000 0.868 36 S HN 0.087 nan 8.310 nan 0.000 0.506 37 P HA 0.043 nan 4.420 nan 0.000 0.242 37 P C -0.244 177.246 177.300 0.316 0.000 1.197 37 P CA 0.327 63.592 63.100 0.276 0.000 0.765 37 P CB -0.100 31.689 31.700 0.149 0.000 0.936 38 D N 0.338 120.818 120.400 0.133 0.000 2.317 38 D HA 0.060 4.703 4.640 0.006 0.000 0.234 38 D C 1.066 177.129 176.300 -0.395 0.000 1.112 38 D CA -0.593 53.375 54.000 -0.053 0.000 0.840 38 D CB 1.016 41.789 40.800 -0.045 0.000 1.078 38 D HN -0.225 nan 8.370 nan 0.000 0.486 39 L N 5.267 126.219 121.223 -0.451 0.000 2.042 39 L HA -0.154 4.190 4.340 0.006 0.000 0.210 39 L C 1.416 178.057 176.870 -0.382 0.000 1.076 39 L CA 1.711 56.156 54.840 -0.657 0.000 0.749 39 L CB -0.547 41.362 42.059 -0.250 0.000 0.893 39 L HN 0.399 nan 8.230 nan 0.000 0.432 40 N N 0.495 119.068 118.700 -0.210 0.000 2.166 40 N HA -0.165 4.578 4.740 0.006 0.000 0.186 40 N C 1.889 177.324 175.510 -0.126 0.000 1.019 40 N CA 1.559 54.532 53.050 -0.129 0.000 0.856 40 N CB -0.637 37.803 38.487 -0.077 0.000 0.993 40 N HN 0.546 nan 8.380 nan 0.000 0.426 41 A N 1.126 123.860 122.820 -0.143 0.000 1.940 41 A HA -0.020 4.303 4.320 0.006 0.000 0.219 41 A C 2.387 179.899 177.584 -0.120 0.000 1.176 41 A CA 2.039 54.009 52.037 -0.111 0.000 0.631 41 A CB -0.730 18.213 19.000 -0.094 0.000 0.814 41 A HN 0.354 nan 8.150 nan 0.000 0.446 42 A N -0.622 122.074 122.820 -0.207 0.000 1.929 42 A HA -0.049 4.274 4.320 0.006 0.000 0.216 42 A C 2.054 179.584 177.584 -0.090 0.000 1.176 42 A CA 1.473 53.410 52.037 -0.166 0.000 0.628 42 A CB -0.305 18.503 19.000 -0.319 0.000 0.816 42 A HN 0.496 nan 8.150 nan 0.000 0.444 43 K N 0.397 120.735 120.400 -0.103 0.000 2.365 43 K HA -0.066 4.258 4.320 0.006 0.000 0.199 43 K C 2.095 178.678 176.600 -0.029 0.000 1.045 43 K CA 1.267 57.525 56.287 -0.049 0.000 0.962 43 K CB -0.024 32.446 32.500 -0.050 0.000 0.759 43 K HN 0.680 nan 8.250 nan 0.000 0.469 44 S N 0.271 115.948 115.700 -0.038 0.000 2.441 44 S HA 0.032 4.506 4.470 0.006 0.000 0.224 44 S C 1.668 176.262 174.600 -0.011 0.000 1.043 44 S CA 0.034 58.220 58.200 -0.023 0.000 0.948 44 S CB 0.130 63.312 63.200 -0.029 0.000 0.810 44 S HN 0.087 nan 8.310 nan 0.000 0.504 45 E N 1.561 121.753 120.200 -0.013 0.000 2.110 45 E HA -0.064 4.290 4.350 0.006 0.000 0.193 45 E C 1.965 178.588 176.600 0.038 0.000 0.988 45 E CA 0.792 57.197 56.400 0.010 0.000 0.804 45 E CB -0.593 29.110 29.700 0.005 0.000 0.745 45 E HN 0.450 nan 8.360 nan 0.000 0.458 46 L N 1.971 123.216 121.223 0.037 0.000 1.989 46 L HA -0.199 4.144 4.340 0.006 0.000 0.211 46 L C 1.560 178.446 176.870 0.026 0.000 1.071 46 L CA 2.015 56.884 54.840 0.047 0.000 0.749 46 L CB -0.669 41.417 42.059 0.045 0.000 0.890 46 L HN -0.065 nan 8.230 nan 0.000 0.431 47 D N -0.423 119.985 120.400 0.014 0.000 2.123 47 D HA -0.229 4.414 4.640 0.006 0.000 0.196 47 D C 2.191 178.495 176.300 0.007 0.000 0.992 47 D CA 1.399 55.404 54.000 0.008 0.000 0.833 47 D CB -0.100 40.701 40.800 0.002 0.000 0.954 47 D HN 0.323 nan 8.370 nan 0.000 0.455 48 K N 0.470 120.875 120.400 0.008 0.000 2.009 48 K HA -0.137 4.186 4.320 0.006 0.000 0.210 48 K C 2.043 178.650 176.600 0.012 0.000 1.049 48 K CA 1.548 57.840 56.287 0.009 0.000 0.929 48 K CB -0.171 32.335 32.500 0.010 0.000 0.714 48 K HN 0.061 nan 8.250 nan 0.000 0.440 49 A N 0.644 123.477 122.820 0.021 0.000 1.933 49 A HA -0.146 4.177 4.320 0.006 0.000 0.218 49 A C 1.923 179.498 177.584 -0.015 0.000 1.175 49 A CA 1.472 53.513 52.037 0.008 0.000 0.628 49 A CB -0.433 18.574 19.000 0.011 0.000 0.814 49 A HN 0.258 nan 8.150 nan 0.000 0.444 50 I N -2.139 118.426 120.570 -0.008 0.000 2.494 50 I HA 0.164 4.338 4.170 0.006 0.000 0.250 50 I C 1.890 178.004 176.117 -0.004 0.000 1.112 50 I CA 1.432 62.727 61.300 -0.010 0.000 1.438 50 I CB -1.622 36.376 38.000 -0.003 0.000 1.111 50 I HN 0.545 nan 8.210 nan 0.000 0.431 51 G N 2.079 110.878 108.800 -0.001 0.000 2.154 51 G HA2 -0.186 3.778 3.960 0.006 0.000 0.186 51 G HA3 -0.186 3.778 3.960 0.006 0.000 0.186 51 G C 0.321 175.222 174.900 0.001 0.000 1.000 51 G CA 0.122 45.222 45.100 -0.000 0.000 0.664 51 G HN 0.594 nan 8.290 nan 0.000 0.513 52 R N -1.164 119.338 120.500 0.002 0.000 2.734 52 R HA 0.526 4.869 4.340 0.006 0.000 0.271 52 R C -0.857 175.446 176.300 0.004 0.000 1.021 52 R CA -1.050 55.052 56.100 0.003 0.000 0.893 52 R CB 0.451 30.753 30.300 0.003 0.000 1.244 52 R HN 0.063 nan 8.270 nan 0.000 0.464 53 N N 0.343 119.045 118.700 0.003 0.000 2.420 53 N HA 0.080 4.823 4.740 0.006 0.000 0.262 53 N C 0.090 175.604 175.510 0.007 0.000 1.144 53 N CA -0.410 52.642 53.050 0.004 0.000 0.952 53 N CB 0.984 39.473 38.487 0.002 0.000 1.081 53 N HN 0.424 nan 8.380 nan 0.000 0.480 54 C N 2.000 121.306 119.300 0.009 0.000 2.543 54 C HA -0.036 4.428 4.460 0.006 0.000 0.281 54 C C 1.261 176.261 174.990 0.016 0.000 1.276 54 C CA 0.517 59.543 59.018 0.014 0.000 1.700 54 C CB -0.904 26.848 27.740 0.019 0.000 2.093 54 C HN 0.764 nan 8.230 nan 0.000 0.488 55 N N -0.979 117.731 118.700 0.017 0.000 2.564 55 N HA 0.421 5.165 4.740 0.006 0.000 0.248 55 N C 0.555 176.078 175.510 0.021 0.000 0.986 55 N CA 0.616 53.675 53.050 0.015 0.000 0.921 55 N CB 0.420 38.914 38.487 0.011 0.000 1.136 55 N HN 0.516 nan 8.380 nan 0.000 0.509 56 G N 1.430 110.246 108.800 0.026 0.000 2.189 56 G HA2 -0.245 3.718 3.960 0.006 0.000 0.267 56 G HA3 -0.245 3.718 3.960 0.006 0.000 0.267 56 G C -0.223 174.710 174.900 0.055 0.000 0.975 56 G CA 0.507 45.631 45.100 0.040 0.000 0.644 56 G HN 0.506 nan 8.290 nan 0.000 0.537 57 V N 1.549 121.490 119.914 0.045 0.000 2.709 57 V HA 0.784 4.907 4.120 0.006 0.000 0.308 57 V C 0.291 176.409 176.094 0.039 0.000 1.062 57 V CA -0.334 61.993 62.300 0.046 0.000 0.901 57 V CB 1.978 33.822 31.823 0.035 0.000 1.003 57 V HN 0.791 nan 8.190 nan 0.000 0.425 58 I N 1.095 121.691 120.570 0.043 0.000 3.042 58 I HA 0.860 5.033 4.170 0.006 0.000 0.310 58 I C 0.236 176.371 176.117 0.030 0.000 1.117 58 I CA -0.569 60.752 61.300 0.035 0.000 1.003 58 I CB 2.544 40.567 38.000 0.039 0.000 1.228 58 I HN 0.665 nan 8.210 nan 0.000 0.443 59 T N -0.520 114.048 114.554 0.023 0.000 2.770 59 T HA 0.297 4.650 4.350 0.006 0.000 0.281 59 T C 0.740 175.453 174.700 0.023 0.000 0.981 59 T CA -0.337 61.775 62.100 0.020 0.000 0.955 59 T CB 1.474 70.351 68.868 0.014 0.000 1.060 59 T HN 0.876 nan 8.240 nan 0.000 0.531 60 K N -0.021 120.391 120.400 0.019 0.000 2.062 60 K HA -0.098 4.226 4.320 0.006 0.000 0.205 60 K C 1.702 178.319 176.600 0.028 0.000 1.051 60 K CA 1.601 57.901 56.287 0.021 0.000 0.941 60 K CB -0.407 32.100 32.500 0.013 0.000 0.719 60 K HN 0.682 nan 8.250 nan 0.000 0.440 61 D N 0.544 120.957 120.400 0.021 0.000 2.117 61 D HA -0.149 4.495 4.640 0.006 0.000 0.197 61 D C 1.634 177.951 176.300 0.029 0.000 0.987 61 D CA 1.365 55.378 54.000 0.022 0.000 0.829 61 D CB 0.141 40.948 40.800 0.012 0.000 0.961 61 D HN 0.301 nan 8.370 nan 0.000 0.460 62 E N 0.218 120.433 120.200 0.025 0.000 2.077 62 E HA -0.130 4.223 4.350 0.006 0.000 0.193 62 E C 2.122 178.742 176.600 0.033 0.000 0.989 62 E CA 0.902 57.314 56.400 0.021 0.000 0.800 62 E CB -0.088 29.620 29.700 0.014 0.000 0.746 62 E HN 0.253 nan 8.360 nan 0.000 0.452 63 A N 1.356 124.205 122.820 0.048 0.000 1.972 63 A HA -0.204 4.119 4.320 0.006 0.000 0.219 63 A C 1.855 179.523 177.584 0.141 0.000 1.169 63 A CA 1.219 53.301 52.037 0.075 0.000 0.635 63 A CB -0.232 18.805 19.000 0.063 0.000 0.810 63 A HN 0.146 nan 8.150 nan 0.000 0.446 64 E N -0.537 119.743 120.200 0.134 0.000 2.230 64 E HA -0.097 4.256 4.350 0.006 0.000 0.192 64 E C 1.922 178.629 176.600 0.178 0.000 0.987 64 E CA 0.659 57.185 56.400 0.211 0.000 0.841 64 E CB -0.104 29.677 29.700 0.135 0.000 0.783 64 E HN 0.638 nan 8.360 nan 0.000 0.481 65 K N 1.517 121.975 120.400 0.097 0.000 2.025 65 K HA -0.092 4.231 4.320 0.006 0.000 0.207 65 K C 2.268 178.913 176.600 0.075 0.000 1.049 65 K CA 0.638 56.961 56.287 0.061 0.000 0.933 65 K CB -0.060 32.454 32.500 0.025 0.000 0.714 65 K HN 0.070 nan 8.250 nan 0.000 0.438 66 L N 0.514 121.771 121.223 0.056 0.000 2.043 66 L HA -0.223 4.121 4.340 0.006 0.000 0.212 66 L C 2.573 179.562 176.870 0.198 0.000 1.075 66 L CA 1.314 56.156 54.840 0.004 0.000 0.752 66 L CB -0.526 41.444 42.059 -0.148 0.000 0.891 66 L HN 0.222 nan 8.230 nan 0.000 0.432 67 F N 1.129 121.160 119.950 0.136 0.000 2.102 67 F HA -0.233 4.299 4.527 0.008 0.000 0.298 67 F C 2.258 178.245 175.800 0.313 0.000 1.105 67 F CA 1.936 60.101 58.000 0.275 0.000 1.239 67 F CB -0.660 38.483 39.000 0.240 0.000 0.991 67 F HN 0.093 nan 8.300 nan 0.000 0.474 68 N N -0.352 118.441 118.700 0.155 0.000 2.166 68 N HA -0.197 4.546 4.740 0.006 0.000 0.186 68 N C 1.863 177.428 175.510 0.092 0.000 1.019 68 N CA 1.375 54.469 53.050 0.074 0.000 0.856 68 N CB -0.102 38.401 38.487 0.027 0.000 0.993 68 N HN 0.445 nan 8.380 nan 0.000 0.426 69 Q N -0.248 119.608 119.800 0.093 0.000 2.084 69 Q HA -0.144 4.199 4.340 0.006 0.000 0.202 69 Q C 1.044 177.097 176.000 0.088 0.000 0.978 69 Q CA 1.358 57.204 55.803 0.072 0.000 0.844 69 Q CB 0.039 28.806 28.738 0.048 0.000 0.898 69 Q HN 0.466 nan 8.270 nan 0.000 0.426 70 D N -0.206 120.283 120.400 0.149 0.000 2.123 70 D HA -0.103 4.541 4.640 0.006 0.000 0.200 70 D C 2.009 178.417 176.300 0.181 0.000 0.976 70 D CA 0.772 54.844 54.000 0.121 0.000 0.831 70 D CB -0.152 40.730 40.800 0.137 0.000 0.974 70 D HN 0.030 nan 8.370 nan 0.000 0.469 71 V N 1.201 121.270 119.914 0.258 0.000 2.287 71 V HA -0.276 3.848 4.120 0.006 0.000 0.248 71 V C 2.165 178.275 176.094 0.027 0.000 1.053 71 V CA 2.036 64.391 62.300 0.091 0.000 1.027 71 V CB -0.556 31.092 31.823 -0.292 0.000 0.646 71 V HN 0.119 nan 8.190 nan 0.000 0.447 72 D N 0.282 120.706 120.400 0.039 0.000 2.116 72 D HA -0.191 4.452 4.640 0.006 0.000 0.193 72 D C 2.095 178.398 176.300 0.004 0.000 0.998 72 D CA 1.729 55.744 54.000 0.024 0.000 0.836 72 D CB -0.217 40.605 40.800 0.038 0.000 0.951 72 D HN 0.384 nan 8.370 nan 0.000 0.449 73 A N 0.172 122.998 122.820 0.009 0.000 1.972 73 A HA 0.052 4.376 4.320 0.006 0.000 0.219 73 A C 2.325 179.889 177.584 -0.032 0.000 1.169 73 A CA 2.114 54.141 52.037 -0.016 0.000 0.635 73 A CB -0.930 18.057 19.000 -0.022 0.000 0.810 73 A HN 0.343 nan 8.150 nan 0.000 0.446 74 A N -0.562 122.250 122.820 -0.014 0.000 1.897 74 A HA 0.064 4.388 4.320 0.006 0.000 0.215 74 A C 2.212 179.758 177.584 -0.063 0.000 1.181 74 A CA 1.622 53.649 52.037 -0.016 0.000 0.620 74 A CB -0.850 18.199 19.000 0.082 0.000 0.821 74 A HN 0.362 nan 8.150 nan 0.000 0.443 75 V N 0.504 120.374 119.914 -0.073 0.000 2.295 75 V HA -0.278 3.846 4.120 0.006 0.000 0.246 75 V C 2.629 178.636 176.094 -0.144 0.000 1.049 75 V CA 2.224 64.437 62.300 -0.145 0.000 1.024 75 V CB -0.904 30.854 31.823 -0.107 0.000 0.648 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 R N 0.404 120.853 120.500 -0.084 0.000 2.096 76 R HA -0.085 4.259 4.340 0.006 0.000 0.235 76 R C 2.505 178.760 176.300 -0.075 0.000 1.127 76 R CA 1.380 57.438 56.100 -0.070 0.000 0.968 76 R CB -0.921 29.355 30.300 -0.040 0.000 0.861 76 R HN 0.587 nan 8.270 nan 0.000 0.440 77 G N 1.656 110.412 108.800 -0.073 0.000 2.440 77 G HA2 -0.246 3.718 3.960 0.006 0.000 0.218 77 G HA3 -0.246 3.718 3.960 0.006 0.000 0.218 77 G C 1.474 176.324 174.900 -0.083 0.000 1.154 77 G CA 0.665 45.725 45.100 -0.068 0.000 0.767 77 G HN 0.171 nan 8.290 nan 0.000 0.552 78 I N 0.271 120.763 120.570 -0.130 0.000 2.202 78 I HA -0.088 4.086 4.170 0.006 0.000 0.242 78 I C 2.603 178.634 176.117 -0.142 0.000 1.091 78 I CA 0.728 61.928 61.300 -0.166 0.000 1.368 78 I CB -0.122 37.674 38.000 -0.339 0.000 1.058 78 I HN 0.108 nan 8.210 nan 0.000 0.410 79 L N 0.019 121.149 121.223 -0.157 0.000 2.275 79 L HA -0.109 4.234 4.340 0.006 0.000 0.215 79 L C 2.294 179.135 176.870 -0.049 0.000 1.119 79 L CA 1.025 55.806 54.840 -0.098 0.000 0.790 79 L CB -0.473 41.532 42.059 -0.091 0.000 0.919 79 L HN 0.197 nan 8.230 nan 0.000 0.443 80 R N -0.687 119.784 120.500 -0.048 0.000 2.300 80 R HA 0.064 4.408 4.340 0.006 0.000 0.199 80 R C 0.655 176.942 176.300 -0.021 0.000 0.920 80 R CA -0.109 55.973 56.100 -0.029 0.000 1.046 80 R CB -0.070 30.213 30.300 -0.028 0.000 0.984 80 R HN 0.220 nan 8.270 nan 0.000 0.493 81 N N 1.010 119.695 118.700 -0.024 0.000 2.414 81 N HA 0.101 4.844 4.740 0.006 0.000 0.256 81 N C 0.421 175.931 175.510 0.001 0.000 1.029 81 N CA 0.028 53.071 53.050 -0.012 0.000 0.948 81 N CB 1.649 40.128 38.487 -0.014 0.000 1.102 81 N HN 0.060 nan 8.380 nan 0.000 0.496 82 A N 4.780 127.604 122.820 0.006 0.000 2.070 82 A HA -0.110 4.214 4.320 0.006 0.000 0.220 82 A C 1.941 179.538 177.584 0.020 0.000 1.159 82 A CA 1.168 53.213 52.037 0.012 0.000 0.656 82 A CB -0.001 19.005 19.000 0.010 0.000 0.800 82 A HN 0.707 nan 8.150 nan 0.000 0.453 83 K N -0.444 119.969 120.400 0.021 0.000 2.067 83 K HA 0.109 4.432 4.320 0.006 0.000 0.203 83 K C 1.839 178.464 176.600 0.042 0.000 1.048 83 K CA 0.989 57.294 56.287 0.029 0.000 0.954 83 K CB -0.329 32.188 32.500 0.029 0.000 0.737 83 K HN 0.481 nan 8.250 nan 0.000 0.444 84 L N 1.227 122.475 121.223 0.041 0.000 2.072 84 L HA -0.088 4.255 4.340 0.006 0.000 0.205 84 L C 2.713 179.639 176.870 0.094 0.000 1.079 84 L CA 1.027 55.904 54.840 0.062 0.000 0.752 84 L CB -0.461 41.616 42.059 0.030 0.000 0.906 84 L HN 0.170 nan 8.230 nan 0.000 0.436 85 K N 0.717 121.153 120.400 0.061 0.000 1.991 85 K HA -0.170 4.154 4.320 0.006 0.000 0.212 85 K C -0.479 176.199 176.600 0.130 0.000 1.049 85 K CA 1.812 58.149 56.287 0.084 0.000 0.932 85 K CB -0.874 31.650 32.500 0.041 0.000 0.717 85 K HN 0.181 nan 8.250 nan 0.000 0.441 86 P HA -0.101 nan 4.420 nan 0.000 0.222 86 P C 1.394 178.751 177.300 0.096 0.000 1.147 86 P CA 1.019 64.169 63.100 0.082 0.000 0.790 86 P CB 0.062 31.793 31.700 0.052 0.000 0.780 87 V N -1.194 118.787 119.914 0.112 0.000 2.407 87 V HA -0.204 3.919 4.120 0.006 0.000 0.245 87 V C 2.565 178.752 176.094 0.155 0.000 1.041 87 V CA 1.292 63.659 62.300 0.112 0.000 1.040 87 V CB -1.473 30.409 31.823 0.098 0.000 0.671 87 V HN -0.040 nan 8.190 nan 0.000 0.455 88 Y N 1.654 121.995 120.300 0.069 0.000 2.128 88 Y HA -0.259 4.293 4.550 0.003 0.000 0.284 88 Y C 2.305 178.244 175.900 0.065 0.000 1.154 88 Y CA 2.116 60.260 58.100 0.074 0.000 1.149 88 Y CB -0.197 38.294 38.460 0.053 0.000 0.976 88 Y HN 0.298 nan 8.280 nan 0.000 0.505 89 D N -0.974 119.529 120.400 0.172 0.000 2.312 89 D HA -0.118 4.525 4.640 0.006 0.000 0.211 89 D C 2.317 178.625 176.300 0.014 0.000 0.964 89 D CA 1.271 55.320 54.000 0.082 0.000 0.877 89 D CB -0.297 40.577 40.800 0.124 0.000 0.924 89 D HN 0.502 nan 8.370 nan 0.000 0.515 90 S N -0.358 115.361 115.700 0.032 0.000 2.461 90 S HA -0.013 4.460 4.470 0.006 0.000 0.228 90 S C 1.142 175.771 174.600 0.048 0.000 1.005 90 S CA -0.053 58.172 58.200 0.042 0.000 0.942 90 S CB -0.230 63.005 63.200 0.059 0.000 0.776 90 S HN 0.122 nan 8.310 nan 0.000 0.514 91 L N 3.620 124.840 121.223 -0.005 0.000 2.439 91 L HA 0.213 4.556 4.340 0.006 0.000 0.269 91 L C 0.639 177.452 176.870 -0.096 0.000 1.179 91 L CA -0.560 54.273 54.840 -0.013 0.000 0.828 91 L CB 0.275 42.264 42.059 -0.117 0.000 1.106 91 L HN 0.463 nan 8.230 nan 0.000 0.467 92 D N 2.023 122.371 120.400 -0.086 0.000 2.371 92 D HA 0.044 4.687 4.640 0.006 0.000 0.242 92 D C 0.911 177.097 176.300 -0.190 0.000 1.218 92 D CA 0.002 53.928 54.000 -0.124 0.000 0.945 92 D CB 1.129 41.849 40.800 -0.134 0.000 1.137 92 D HN 0.582 nan 8.370 nan 0.000 0.464 93 A N 0.978 123.706 122.820 -0.154 0.000 1.903 93 A HA -0.196 4.127 4.320 0.006 0.000 0.219 93 A C 2.341 179.797 177.584 -0.214 0.000 1.191 93 A CA 2.254 54.208 52.037 -0.139 0.000 0.638 93 A CB -0.987 17.973 19.000 -0.066 0.000 0.823 93 A HN 0.461 nan 8.150 nan 0.000 0.451 94 V N -0.619 119.099 119.914 -0.327 0.000 2.346 94 V HA -0.185 3.938 4.120 0.006 0.000 0.244 94 V C 2.548 178.291 176.094 -0.585 0.000 1.037 94 V CA 1.979 63.924 62.300 -0.592 0.000 1.029 94 V CB -0.780 30.568 31.823 -0.791 0.000 0.663 94 V HN 0.514 nan 8.190 nan 0.000 0.454 95 R N -0.315 119.899 120.500 -0.478 0.000 2.127 95 R HA -0.078 4.265 4.340 0.006 0.000 0.238 95 R C 1.446 177.561 176.300 -0.308 0.000 1.134 95 R CA 0.752 56.598 56.100 -0.425 0.000 0.975 95 R CB -0.185 29.926 30.300 -0.315 0.000 0.865 95 R HN 0.497 nan 8.270 nan 0.000 0.447 99 A N 0.714 123.466 122.820 -0.113 0.000 1.902 99 A HA 0.055 4.379 4.320 0.006 0.000 0.217 99 A C 1.941 179.641 177.584 0.193 0.000 1.181 99 A CA 1.746 53.964 52.037 0.303 0.000 0.623 99 A CB -0.746 18.523 19.000 0.448 0.000 0.818 99 A HN 0.614 nan 8.150 nan 0.000 0.443 100 I N 0.057 120.716 120.570 0.150 0.000 2.179 100 I HA -0.272 3.902 4.170 0.006 0.000 0.242 100 I C 2.526 178.687 176.117 0.073 0.000 1.088 100 I CA 1.461 62.807 61.300 0.076 0.000 1.357 100 I CB -0.472 37.544 38.000 0.027 0.000 1.051 100 I HN 0.416 nan 8.210 nan 0.000 0.409 101 N N 1.158 119.881 118.700 0.038 0.000 2.069 101 N HA -0.269 4.474 4.740 0.006 0.000 0.191 101 N C 1.827 177.415 175.510 0.129 0.000 1.031 101 N CA 1.754 54.844 53.050 0.067 0.000 0.852 101 N CB -0.136 38.379 38.487 0.047 0.000 1.018 101 N HN 0.408 nan 8.380 nan 0.000 0.423 102 E N -0.028 120.219 120.200 0.078 0.000 2.085 102 E HA -0.124 4.229 4.350 0.006 0.000 0.194 102 E C 1.929 178.400 176.600 -0.214 0.000 0.994 102 E CA 1.072 57.390 56.400 -0.137 0.000 0.801 102 E CB 0.164 29.842 29.700 -0.036 0.000 0.743 102 E HN 0.160 nan 8.360 nan 0.000 0.453 103 V N 0.742 120.623 119.914 -0.055 0.000 2.358 103 V HA -0.213 3.911 4.120 0.006 0.000 0.246 103 V C 2.075 178.179 176.094 0.015 0.000 1.047 103 V CA 1.726 63.997 62.300 -0.049 0.000 1.035 103 V CB -0.630 31.182 31.823 -0.019 0.000 0.658 103 V HN 0.338 nan 8.190 nan 0.000 0.452 104 F N 0.930 120.851 119.950 -0.048 0.000 2.126 104 F HA -0.245 4.285 4.527 0.005 0.000 0.299 104 F C 2.449 178.255 175.800 0.011 0.000 1.096 104 F CA 2.014 60.017 58.000 0.005 0.000 1.255 104 F CB -0.151 38.881 39.000 0.053 0.000 0.997 104 F HN 0.192 nan 8.300 nan 0.000 0.479 105 Q N -1.197 118.758 119.800 0.259 0.000 2.089 105 Q HA -0.054 4.289 4.340 0.006 0.000 0.195 105 Q C 1.803 177.780 176.000 -0.038 0.000 0.963 105 Q CA 1.076 56.980 55.803 0.169 0.000 0.834 105 Q CB -0.017 28.858 28.738 0.228 0.000 0.906 105 Q HN 0.364 nan 8.270 nan 0.000 0.452 106 M N -0.189 119.275 119.600 -0.227 0.000 2.333 106 M HA 0.200 4.683 4.480 0.006 0.000 0.257 106 M C 0.177 176.386 176.300 -0.151 0.000 1.078 106 M CA 0.290 55.437 55.300 -0.255 0.000 1.005 106 M CB 0.824 33.090 32.600 -0.556 0.000 1.444 106 M HN 0.264 nan 8.290 nan 0.000 0.496 107 G N 0.527 109.252 108.800 -0.126 0.000 2.825 107 G HA2 -0.176 3.788 3.960 0.006 0.000 0.684 107 G HA3 -0.176 3.788 3.960 0.006 0.000 0.684 107 G C 0.451 175.300 174.900 -0.085 0.000 1.528 107 G CA -0.300 44.741 45.100 -0.098 0.000 0.963 107 G HN 0.095 nan 8.290 nan 0.000 0.577 108 V N 1.515 121.389 119.914 -0.067 0.000 2.287 108 V HA -0.230 3.893 4.120 0.006 0.000 0.248 108 V C 3.143 179.220 176.094 -0.028 0.000 1.053 108 V CA 3.256 65.527 62.300 -0.049 0.000 1.027 108 V CB -1.077 30.720 31.823 -0.044 0.000 0.646 108 V HN 1.005 nan 8.190 nan 0.000 0.447 109 T N 0.114 114.655 114.554 -0.021 0.000 2.708 109 T HA -0.136 4.218 4.350 0.006 0.000 0.266 109 T C 1.895 176.614 174.700 0.032 0.000 1.037 109 T CA 1.609 63.711 62.100 0.004 0.000 1.146 109 T CB -0.770 68.098 68.868 -0.000 0.000 0.865 109 T HN 0.624 nan 8.240 nan 0.000 0.435 110 G N 1.225 110.039 108.800 0.023 0.000 2.459 110 G HA2 -0.193 3.771 3.960 0.006 0.000 0.217 110 G HA3 -0.193 3.771 3.960 0.006 0.000 0.217 110 G C 1.727 176.683 174.900 0.092 0.000 1.183 110 G CA 1.052 46.196 45.100 0.074 0.000 0.776 110 G HN 0.433 nan 8.290 nan 0.000 0.552 111 V N 1.783 121.668 119.914 -0.048 0.000 2.255 111 V HA -0.180 3.943 4.120 0.006 0.000 0.247 111 V C 3.355 179.485 176.094 0.059 0.000 1.051 111 V CA 2.123 64.366 62.300 -0.094 0.000 1.018 111 V CB -1.087 30.657 31.823 -0.132 0.000 0.641 111 V HN 0.481 nan 8.190 nan 0.000 0.445 112 A N 0.501 123.355 122.820 0.057 0.000 2.076 112 A HA -0.099 4.225 4.320 0.006 0.000 0.220 112 A C 2.315 179.966 177.584 0.111 0.000 1.160 112 A CA 1.805 53.885 52.037 0.072 0.000 0.653 112 A CB -1.022 18.002 19.000 0.039 0.000 0.801 112 A HN 0.579 nan 8.150 nan 0.000 0.455 113 G N -1.607 107.289 108.800 0.161 0.000 2.484 113 G HA2 0.043 4.007 3.960 0.006 0.000 0.218 113 G HA3 0.043 4.007 3.960 0.006 0.000 0.218 113 G C 0.392 175.366 174.900 0.124 0.000 1.130 113 G CA 0.002 45.181 45.100 0.132 0.000 0.784 113 G HN 0.367 nan 8.290 nan 0.000 0.543 114 F N 2.462 122.414 119.950 0.003 0.000 2.651 114 F HA 0.214 4.744 4.527 0.006 0.000 0.367 114 F C 1.960 177.756 175.800 -0.006 0.000 1.225 114 F CA -0.216 57.788 58.000 0.005 0.000 1.310 114 F CB -0.453 38.553 39.000 0.008 0.000 1.724 114 F HN -0.092 nan 8.300 nan 0.000 0.662 115 T N 0.041 114.639 114.554 0.073 0.000 2.684 115 T HA -0.235 4.118 4.350 0.006 0.000 0.267 115 T C 1.961 176.682 174.700 0.036 0.000 1.036 115 T CA 1.798 63.924 62.100 0.044 0.000 1.148 115 T CB -0.076 68.796 68.868 0.007 0.000 0.863 115 T HN 0.345 nan 8.240 nan 0.000 0.436 116 N N 0.337 119.050 118.700 0.021 0.000 2.207 116 N HA 0.011 4.755 4.740 0.006 0.000 0.182 116 N C 1.879 177.402 175.510 0.023 0.000 1.020 116 N CA 0.449 53.505 53.050 0.010 0.000 0.858 116 N CB -0.643 37.839 38.487 -0.008 0.000 0.991 116 N HN 0.095 nan 8.380 nan 0.000 0.427 117 V N 1.500 121.455 119.914 0.069 0.000 2.278 117 V HA -0.265 3.858 4.120 0.006 0.000 0.251 117 V C 2.214 178.314 176.094 0.009 0.000 1.062 117 V CA 1.474 63.812 62.300 0.064 0.000 1.038 117 V CB -0.638 31.287 31.823 0.169 0.000 0.646 117 V HN 0.323 nan 8.190 nan 0.000 0.447 118 L N -0.590 120.654 121.223 0.036 0.000 2.043 118 L HA -0.269 4.074 4.340 0.006 0.000 0.212 118 L C 2.716 179.584 176.870 -0.002 0.000 1.075 118 L CA 2.327 57.178 54.840 0.017 0.000 0.752 118 L CB -0.663 41.421 42.059 0.042 0.000 0.891 118 L HN 0.317 nan 8.230 nan 0.000 0.432 119 R N 0.088 120.584 120.500 -0.008 0.000 2.090 119 R HA -0.129 4.214 4.340 0.006 0.000 0.228 119 R C 2.356 178.617 176.300 -0.066 0.000 1.110 119 R CA 1.190 57.273 56.100 -0.030 0.000 0.973 119 R CB -0.113 30.172 30.300 -0.024 0.000 0.869 119 R HN 0.239 nan 8.270 nan 0.000 0.440 120 M N 0.454 120.013 119.600 -0.068 0.000 2.108 120 M HA -0.187 4.297 4.480 0.006 0.000 0.261 120 M C 2.168 178.360 176.300 -0.179 0.000 1.066 120 M CA 1.629 56.861 55.300 -0.113 0.000 1.107 120 M CB -0.172 32.384 32.600 -0.073 0.000 1.356 120 M HN 0.205 nan 8.290 nan 0.000 0.406 121 L N -0.583 120.578 121.223 -0.103 0.000 2.017 121 L HA -0.262 4.082 4.340 0.006 0.000 0.208 121 L C 2.639 179.450 176.870 -0.099 0.000 1.073 121 L CA 1.497 56.312 54.840 -0.041 0.000 0.745 121 L CB -0.659 41.423 42.059 0.039 0.000 0.894 121 L HN 0.421 nan 8.230 nan 0.000 0.432 122 Q N -0.216 119.544 119.800 -0.067 0.000 2.124 122 Q HA -0.233 4.111 4.340 0.006 0.000 0.202 122 Q C 1.934 177.855 176.000 -0.133 0.000 0.977 122 Q CA 1.374 57.144 55.803 -0.055 0.000 0.850 122 Q CB 0.129 28.854 28.738 -0.022 0.000 0.901 122 Q HN 0.560 nan 8.270 nan 0.000 0.429 123 Q N -0.198 119.486 119.800 -0.193 0.000 2.444 123 Q HA 0.017 4.361 4.340 0.006 0.000 0.206 123 Q C -0.470 175.291 176.000 -0.399 0.000 0.948 123 Q CA 0.169 55.838 55.803 -0.223 0.000 0.946 123 Q CB 0.409 29.045 28.738 -0.171 0.000 1.027 123 Q HN 0.175 nan 8.270 nan 0.000 0.513 124 K N 0.408 120.393 120.400 -0.691 0.000 3.167 124 K HA -0.181 4.143 4.320 0.006 0.000 0.272 124 K C -0.709 175.013 176.600 -1.463 0.000 1.137 124 K CA 0.384 55.763 56.287 -1.514 0.000 0.800 124 K CB -1.189 30.805 32.500 -0.844 0.000 1.253 124 K HN 0.235 nan 8.250 nan 0.000 0.497 125 R N 0.295 120.269 120.500 -0.877 0.000 3.570 125 R HA 0.092 4.435 4.340 0.006 0.000 0.233 125 R C 0.617 176.766 176.300 -0.253 0.000 1.492 125 R CA -0.251 55.575 56.100 -0.456 0.000 1.504 125 R CB -0.150 30.002 30.300 -0.247 0.000 1.314 125 R HN 0.310 nan 8.270 nan 0.000 0.687 126 W N 0.472 121.769 121.300 -0.005 0.000 2.381 126 W HA -0.124 4.540 4.660 0.006 0.000 0.301 126 W C 1.259 177.780 176.519 0.003 0.000 1.205 126 W CA 0.158 57.507 57.345 0.006 0.000 1.285 126 W CB 0.091 29.564 29.460 0.021 0.000 1.133 126 W HN 0.358 nan 8.180 nan 0.000 0.521 127 D N 0.526 121.047 120.400 0.202 0.000 2.117 127 D HA -0.175 4.469 4.640 0.006 0.000 0.197 127 D C 1.728 178.066 176.300 0.064 0.000 0.987 127 D CA 1.625 55.692 54.000 0.112 0.000 0.829 127 D CB -0.547 40.295 40.800 0.070 0.000 0.961 127 D HN 0.299 nan 8.370 nan 0.000 0.460 128 E N 0.560 120.779 120.200 0.032 0.000 2.046 128 E HA -0.053 4.301 4.350 0.006 0.000 0.190 128 E C 2.165 178.778 176.600 0.022 0.000 0.982 128 E CA 0.912 57.319 56.400 0.011 0.000 0.800 128 E CB -0.112 29.577 29.700 -0.018 0.000 0.756 128 E HN 0.194 nan 8.360 nan 0.000 0.449 129 A N 1.759 124.595 122.820 0.026 0.000 1.873 129 A HA -0.248 4.076 4.320 0.006 0.000 0.218 129 A C 2.438 180.043 177.584 0.034 0.000 1.193 129 A CA 2.137 54.185 52.037 0.019 0.000 0.629 129 A CB -0.942 18.059 19.000 0.001 0.000 0.826 129 A HN 0.311 nan 8.150 nan 0.000 0.447 130 A N -0.782 122.079 122.820 0.068 0.000 1.902 130 A HA 0.000 4.324 4.320 0.006 0.000 0.217 130 A C 2.239 179.824 177.584 0.001 0.000 1.181 130 A CA 1.855 53.927 52.037 0.059 0.000 0.623 130 A CB -0.976 18.075 19.000 0.085 0.000 0.818 130 A HN 0.464 nan 8.150 nan 0.000 0.443 131 V N 1.057 120.974 119.914 0.006 0.000 2.343 131 V HA -0.259 3.864 4.120 0.006 0.000 0.247 131 V C 2.187 178.286 176.094 0.008 0.000 1.051 131 V CA 2.105 64.397 62.300 -0.012 0.000 1.036 131 V CB -0.871 30.952 31.823 0.000 0.000 0.654 131 V HN 0.582 nan 8.190 nan 0.000 0.451 132 N N -0.199 118.526 118.700 0.041 0.000 2.354 132 N HA 0.028 4.771 4.740 0.006 0.000 0.179 132 N C 1.804 177.414 175.510 0.167 0.000 1.021 132 N CA 0.935 54.036 53.050 0.085 0.000 0.887 132 N CB 0.024 38.559 38.487 0.080 0.000 0.974 132 N HN 0.402 nan 8.380 nan 0.000 0.437 133 L N 0.804 122.113 121.223 0.144 0.000 2.109 133 L HA 0.007 4.350 4.340 0.006 0.000 0.207 133 L C 2.211 179.149 176.870 0.112 0.000 1.086 133 L CA 0.520 55.479 54.840 0.199 0.000 0.760 133 L CB -0.305 41.851 42.059 0.161 0.000 0.910 133 L HN 0.060 nan 8.230 nan 0.000 0.437 134 A N -0.326 122.449 122.820 -0.074 0.000 2.216 134 A HA -0.144 4.180 4.320 0.006 0.000 0.214 134 A C 2.107 179.666 177.584 -0.043 0.000 1.160 134 A CA 1.173 53.003 52.037 -0.346 0.000 0.725 134 A CB -0.249 18.470 19.000 -0.468 0.000 0.784 134 A HN 0.348 nan 8.150 nan 0.000 0.472 135 K N 0.410 120.870 120.400 0.100 0.000 2.276 135 K HA 0.052 4.376 4.320 0.006 0.000 0.198 135 K C 1.086 177.823 176.600 0.228 0.000 1.052 135 K CA 0.552 56.929 56.287 0.151 0.000 0.984 135 K CB 0.103 32.664 32.500 0.103 0.000 0.836 135 K HN 0.506 nan 8.250 nan 0.000 0.490 136 S N 1.133 117.033 115.700 0.333 0.000 2.560 136 S HA -0.053 4.420 4.470 0.006 0.000 0.276 136 S C 1.128 175.954 174.600 0.377 0.000 1.350 136 S CA -0.301 58.175 58.200 0.460 0.000 1.024 136 S CB 1.142 64.849 63.200 0.844 0.000 0.864 136 S HN 0.262 nan 8.310 nan 0.000 0.536 137 R N 0.571 121.281 120.500 0.351 0.000 2.112 137 R HA -0.204 4.139 4.340 0.006 0.000 0.242 137 R C 2.091 178.564 176.300 0.288 0.000 1.137 137 R CA 2.267 58.522 56.100 0.258 0.000 0.944 137 R CB -0.702 29.736 30.300 0.230 0.000 0.857 137 R HN 0.898 nan 8.270 nan 0.000 0.435 138 W N 0.619 122.017 121.300 0.164 0.000 2.290 138 W HA -0.340 4.324 4.660 0.006 0.000 0.323 138 W C 2.001 178.590 176.519 0.118 0.000 1.260 138 W CA 2.130 59.543 57.345 0.114 0.000 1.266 138 W CB -1.198 28.311 29.460 0.082 0.000 1.149 138 W HN 0.262 nan 8.180 nan 0.000 0.482 139 Y N 1.803 122.053 120.300 -0.083 0.000 2.114 139 Y HA -0.258 4.296 4.550 0.006 0.000 0.284 139 Y C 2.394 178.214 175.900 -0.132 0.000 1.143 139 Y CA 2.697 60.632 58.100 -0.274 0.000 1.135 139 Y CB -1.067 37.279 38.460 -0.189 0.000 0.980 139 Y HN -0.082 nan 8.280 nan 0.000 0.499 140 N N 0.026 118.663 118.700 -0.105 0.000 2.166 140 N HA -0.174 4.569 4.740 0.006 0.000 0.186 140 N C 1.719 177.128 175.510 -0.168 0.000 1.019 140 N CA 1.541 54.496 53.050 -0.157 0.000 0.856 140 N CB -0.373 38.119 38.487 0.009 0.000 0.993 140 N HN 0.533 nan 8.380 nan 0.000 0.426 141 Q N -0.687 119.062 119.800 -0.085 0.000 2.137 141 Q HA 0.097 4.441 4.340 0.006 0.000 0.198 141 Q C 0.284 176.227 176.000 -0.095 0.000 0.960 141 Q CA 0.635 56.401 55.803 -0.061 0.000 0.847 141 Q CB 0.297 29.040 28.738 0.008 0.000 0.915 141 Q HN 0.296 nan 8.270 nan 0.000 0.448 142 c N 1.434 119.949 118.600 -0.143 0.000 3.163 142 c HA 0.275 4.848 4.570 0.006 0.000 0.228 142 c C -1.612 172.297 174.090 -0.302 0.000 1.593 142 c CA -1.042 55.206 56.329 -0.135 0.000 1.489 142 c CB 0.141 42.670 42.510 0.032 0.000 2.294 142 c HN 0.276 nan 8.230 nan 0.000 0.508 143 P HA -0.061 nan 4.420 nan 0.000 0.220 143 P C 0.995 178.115 177.300 -0.299 0.000 1.152 143 P CA 1.554 64.294 63.100 -0.599 0.000 0.812 143 P CB 0.252 31.590 31.700 -0.603 0.000 0.792 144 D N -1.140 119.154 120.400 -0.178 0.000 2.305 144 D HA 0.019 4.662 4.640 0.006 0.000 0.206 144 D C 1.941 178.210 176.300 -0.053 0.000 0.974 144 D CA 0.447 54.391 54.000 -0.094 0.000 0.871 144 D CB -0.017 40.743 40.800 -0.067 0.000 0.947 144 D HN 0.132 nan 8.370 nan 0.000 0.516 145 R N 0.316 120.793 120.500 -0.039 0.000 2.240 145 R HA 0.090 4.434 4.340 0.006 0.000 0.203 145 R C 1.687 178.017 176.300 0.051 0.000 1.011 145 R CA 0.603 56.738 56.100 0.059 0.000 1.007 145 R CB 0.294 30.681 30.300 0.144 0.000 0.911 145 R HN 0.033 nan 8.270 nan 0.000 0.468 146 A N 0.834 123.549 122.820 -0.174 0.000 2.055 146 A HA -0.009 4.315 4.320 0.006 0.000 0.205 146 A C 1.684 179.148 177.584 -0.200 0.000 1.235 146 A CA 0.177 51.939 52.037 -0.458 0.000 0.822 146 A CB 0.025 18.273 19.000 -1.252 0.000 0.903 146 A HN 0.283 nan 8.150 nan 0.000 0.473 147 K N 0.459 120.835 120.400 -0.040 0.000 2.059 147 K HA -0.227 4.096 4.320 0.006 0.000 0.212 147 K C 1.859 178.436 176.600 -0.038 0.000 1.050 147 K CA 1.855 58.163 56.287 0.036 0.000 0.927 147 K CB -0.415 32.123 32.500 0.064 0.000 0.714 147 K HN 0.347 nan 8.250 nan 0.000 0.447 148 R N 0.844 121.295 120.500 -0.082 0.000 2.115 148 R HA -0.014 4.329 4.340 0.006 0.000 0.226 148 R C 2.438 178.752 176.300 0.023 0.000 1.100 148 R CA 1.148 57.142 56.100 -0.176 0.000 0.980 148 R CB -0.338 29.614 30.300 -0.580 0.000 0.875 148 R HN 0.075 nan 8.270 nan 0.000 0.445 149 V N 1.314 121.308 119.914 0.134 0.000 2.295 149 V HA -0.234 3.889 4.120 0.006 0.000 0.246 149 V C 2.223 178.403 176.094 0.144 0.000 1.049 149 V CA 1.727 64.137 62.300 0.183 0.000 1.024 149 V CB -0.399 31.653 31.823 0.381 0.000 0.648 149 V HN 0.224 nan 8.190 nan 0.000 0.447 150 I N 0.272 120.942 120.570 0.166 0.000 2.226 150 I HA -0.232 3.941 4.170 0.006 0.000 0.245 150 I C 2.566 178.757 176.117 0.123 0.000 1.100 150 I CA 1.904 63.325 61.300 0.202 0.000 1.374 150 I CB -0.678 37.323 38.000 0.001 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.267 114.304 114.554 0.028 0.000 2.788 151 T HA -0.163 4.191 4.350 0.006 0.000 0.268 151 T C 1.891 176.586 174.700 -0.007 0.000 1.044 151 T CA 1.919 64.019 62.100 0.001 0.000 1.139 151 T CB -0.374 68.474 68.868 -0.033 0.000 0.867 151 T HN 0.367 nan 8.240 nan 0.000 0.454 152 T N 1.600 116.139 114.554 -0.026 0.000 2.788 152 T HA -0.009 4.345 4.350 0.006 0.000 0.268 152 T C 1.515 176.088 174.700 -0.213 0.000 1.044 152 T CA 0.846 62.862 62.100 -0.140 0.000 1.139 152 T CB -0.433 68.336 68.868 -0.166 0.000 0.867 152 T HN 0.262 nan 8.240 nan 0.000 0.454 153 F N 1.407 121.296 119.950 -0.102 0.000 2.171 153 F HA 0.063 4.594 4.527 0.006 0.000 0.300 153 F C 2.523 178.232 175.800 -0.152 0.000 1.090 153 F CA 0.645 58.569 58.000 -0.126 0.000 1.293 153 F CB -0.376 38.641 39.000 0.027 0.000 1.013 153 F HN -0.005 nan 8.300 nan 0.000 0.486 154 R N -0.050 120.528 120.500 0.130 0.000 2.066 154 R HA -0.145 4.199 4.340 0.006 0.000 0.232 154 R C 2.104 178.365 176.300 -0.066 0.000 1.131 154 R CA 2.142 58.297 56.100 0.091 0.000 0.955 154 R CB -0.389 29.960 30.300 0.083 0.000 0.851 154 R HN 0.416 nan 8.270 nan 0.000 0.432 155 T N -4.521 109.951 114.554 -0.135 0.000 3.039 155 T HA 0.199 4.553 4.350 0.006 0.000 0.250 155 T C 1.353 175.886 174.700 -0.278 0.000 1.052 155 T CA 0.570 62.575 62.100 -0.157 0.000 1.125 155 T CB 0.485 69.294 68.868 -0.098 0.000 0.908 155 T HN 0.387 nan 8.240 nan 0.000 0.473 156 G N 1.957 110.535 108.800 -0.370 0.000 2.153 156 G HA2 -0.218 3.745 3.960 0.006 0.000 0.252 156 G HA3 -0.218 3.745 3.960 0.006 0.000 0.252 156 G C 0.239 174.914 174.900 -0.376 0.000 0.994 156 G CA 0.735 45.565 45.100 -0.450 0.000 0.698 156 G HN 1.202 nan 8.290 nan 0.000 0.521 157 T N -4.568 109.807 114.554 -0.298 0.000 2.927 157 T HA 0.579 4.933 4.350 0.006 0.000 0.286 157 T C 0.652 175.209 174.700 -0.239 0.000 1.040 157 T CA -0.391 61.572 62.100 -0.228 0.000 1.010 157 T CB 1.438 70.264 68.868 -0.070 0.000 1.177 157 T HN 0.242 nan 8.240 nan 0.000 0.546 158 W N -0.072 121.223 121.300 -0.008 0.000 3.290 158 W HA 0.197 4.859 4.660 0.003 0.000 0.287 158 W C 1.102 177.678 176.519 0.095 0.000 1.288 158 W CA -0.504 56.870 57.345 0.048 0.000 1.725 158 W CB 0.132 29.601 29.460 0.016 0.000 1.103 158 W HN 0.724 nan 8.180 nan 0.000 0.670 159 D N 0.601 121.140 120.400 0.232 0.000 2.228 159 D HA -0.196 4.447 4.640 0.006 0.000 0.203 159 D C 2.182 178.549 176.300 0.112 0.000 0.988 159 D CA 1.508 55.595 54.000 0.145 0.000 0.864 159 D CB -0.462 40.379 40.800 0.070 0.000 0.928 159 D HN 0.179 nan 8.370 nan 0.000 0.469 160 A N -0.505 122.379 122.820 0.106 0.000 2.121 160 A HA -0.149 4.175 4.320 0.006 0.000 0.218 160 A C 1.250 178.714 177.584 -0.201 0.000 1.154 160 A CA 0.832 52.828 52.037 -0.068 0.000 0.679 160 A CB -0.510 18.404 19.000 -0.144 0.000 0.795 160 A HN 0.281 nan 8.150 nan 0.000 0.458 161 Y N -0.718 119.651 120.300 0.115 0.000 2.467 161 Y HA 0.227 4.781 4.550 0.008 0.000 0.250 161 Y C 1.189 177.110 175.900 0.035 0.000 1.155 161 Y CA -0.128 58.023 58.100 0.086 0.000 1.249 161 Y CB 0.382 38.919 38.460 0.129 0.000 1.146 161 Y HN 0.107 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.482 120.400 0.136 0.000 2.780 162 K HA 0.000 4.324 4.320 0.006 0.000 0.191 162 K CA 0.000 56.335 56.287 0.079 0.000 0.838 162 K CB 0.000 32.548 32.500 0.081 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543