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 2hl2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEE 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 2.117 122.658 120.500 0.068 0.000 2.628 2 R HA 0.839 6.428 4.340 2.081 0.000 0.288 2 R C -1.817 174.545 176.300 0.102 0.000 0.980 2 R CA -0.689 55.458 56.100 0.078 0.000 0.891 2 R CB 2.311 32.662 30.300 0.086 0.000 1.188 2 R HN 0.532 nan 8.270 nan 0.000 0.450 3 V N 3.553 123.523 119.914 0.092 0.000 2.709 3 V HA 0.456 5.824 4.120 2.081 0.000 0.308 3 V C -0.946 175.211 176.094 0.105 0.000 1.062 3 V CA -0.954 61.408 62.300 0.103 0.000 0.901 3 V CB 2.431 34.294 31.823 0.067 0.000 1.003 3 V HN 0.496 nan 8.190 nan 0.000 0.425 4 L N 6.029 127.337 121.223 0.142 0.000 2.345 4 L HA 0.606 6.194 4.340 2.081 0.000 0.274 4 L C -0.890 176.071 176.870 0.153 0.000 0.999 4 L CA 0.029 54.948 54.840 0.131 0.000 0.849 4 L CB 1.065 43.192 42.059 0.113 0.000 1.220 4 L HN 0.564 nan 8.230 nan 0.000 0.422 5 L N 6.295 127.572 121.223 0.090 0.000 2.255 5 L HA 0.470 6.058 4.340 2.081 0.000 0.289 5 L C -0.528 176.390 176.870 0.081 0.000 1.046 5 L CA -0.309 54.570 54.840 0.066 0.000 0.816 5 L CB 0.923 42.999 42.059 0.029 0.000 1.197 5 L HN 0.427 nan 8.230 nan 0.000 0.427 6 I N 3.163 123.789 120.570 0.094 0.000 2.359 6 I HA 0.143 5.562 4.170 2.081 0.000 0.284 6 I C 0.197 176.380 176.117 0.109 0.000 1.018 6 I CA -0.223 61.133 61.300 0.094 0.000 1.173 6 I CB 1.097 39.168 38.000 0.119 0.000 1.326 6 I HN 0.653 nan 8.210 nan 0.000 0.462 7 H N 5.980 125.051 119.070 0.002 0.000 3.004 7 H HA 0.343 4.947 4.556 0.080 0.000 0.267 7 H C -0.484 174.834 175.328 -0.016 0.000 1.165 7 H CA -0.124 55.928 56.048 0.008 0.000 1.450 7 H CB 0.694 30.483 29.762 0.044 0.000 1.488 7 H HN 0.581 nan 8.280 nan 0.000 0.478 8 S N 3.569 119.244 115.700 -0.041 0.000 2.681 8 S HA 0.063 5.782 4.470 2.081 0.000 0.299 8 S C 0.738 175.225 174.600 -0.189 0.000 1.113 8 S CA -0.985 57.108 58.200 -0.179 0.000 1.013 8 S CB 1.641 64.733 63.200 -0.180 0.000 1.076 8 S HN 0.711 nan 8.310 nan 0.000 0.534 9 D N -0.026 120.244 120.400 -0.218 0.000 2.149 9 D HA 0.069 5.958 4.640 2.081 0.000 0.201 9 D C -0.034 176.306 176.300 0.067 0.000 0.972 9 D CA 1.595 55.553 54.000 -0.069 0.000 0.835 9 D CB 0.103 40.901 40.800 -0.003 0.000 0.966 9 D HN 0.671 nan 8.370 nan 0.000 0.476 10 Y N -1.525 118.760 120.300 -0.026 0.000 2.702 10 Y HA 0.527 6.329 4.550 2.086 0.000 0.336 10 Y C -1.958 173.918 175.900 -0.041 0.000 1.203 10 Y CA -1.653 56.432 58.100 -0.024 0.000 1.072 10 Y CB 0.839 39.289 38.460 -0.018 0.000 1.327 10 Y HN -0.237 nan 8.280 nan 0.000 0.456 11 I N 1.813 122.451 120.570 0.113 0.000 2.534 11 I HA 0.598 6.017 4.170 2.081 0.000 0.288 11 I C -1.539 174.607 176.117 0.048 0.000 1.077 11 I CA -0.420 60.863 61.300 -0.029 0.000 1.051 11 I CB 1.927 39.701 38.000 -0.375 0.000 1.234 11 I HN 0.858 nan 8.210 nan 0.000 0.425 12 E N 6.502 126.820 120.200 0.197 0.000 2.293 12 E HA 0.574 6.172 4.350 2.081 0.000 0.270 12 E C -2.059 174.729 176.600 0.313 0.000 0.879 12 E CA -0.655 55.844 56.400 0.166 0.000 0.756 12 E CB 1.995 31.778 29.700 0.138 0.000 1.208 12 E HN 0.548 nan 8.360 nan 0.000 0.428 13 Y N 0.602 121.007 120.300 0.176 0.000 2.588 13 Y HA 0.658 6.454 4.550 2.077 0.000 0.343 13 Y C -1.562 174.445 175.900 0.177 0.000 1.065 13 Y CA -1.070 57.188 58.100 0.263 0.000 1.038 13 Y CB 1.719 40.367 38.460 0.313 0.000 1.297 13 Y HN 0.497 nan 8.280 nan 0.000 0.467 14 E N 2.223 122.634 120.200 0.353 0.000 2.287 14 E HA 0.494 6.092 4.350 2.081 0.000 0.274 14 E C -1.876 174.893 176.600 0.282 0.000 0.896 14 E CA -0.848 55.658 56.400 0.177 0.000 0.788 14 E CB 2.205 31.957 29.700 0.087 0.000 1.244 14 E HN 0.750 nan 8.360 nan 0.000 0.408 15 V N 5.647 125.702 119.914 0.235 0.000 2.599 15 V HA -0.003 5.365 4.120 2.081 0.000 0.300 15 V C 0.848 177.038 176.094 0.160 0.000 1.034 15 V CA 0.459 62.860 62.300 0.168 0.000 1.115 15 V CB 0.761 32.566 31.823 -0.030 0.000 0.934 15 V HN 0.694 nan 8.190 nan 0.000 0.485 16 K N 2.820 123.360 120.400 0.233 0.000 4.259 16 K HA 0.425 5.993 4.320 2.081 0.000 0.182 16 K C -0.404 176.355 176.600 0.264 0.000 1.151 16 K CA -0.364 56.056 56.287 0.222 0.000 1.809 16 K CB 0.254 32.901 32.500 0.245 0.000 2.506 16 K HN 0.574 nan 8.250 nan 0.000 0.516 17 D N 0.701 121.309 120.400 0.347 0.000 2.419 17 D HA 0.267 6.155 4.640 2.081 0.000 0.234 17 D C -0.571 175.969 176.300 0.401 0.000 1.014 17 D CA -0.313 53.897 54.000 0.350 0.000 0.919 17 D CB 1.622 42.570 40.800 0.245 0.000 1.366 17 D HN 0.219 nan 8.370 nan 0.000 0.490 18 K N -0.038 120.484 120.400 0.202 0.000 2.484 18 K HA 0.382 5.950 4.320 2.081 0.000 0.280 18 K C 0.584 177.093 176.600 -0.152 0.000 1.013 18 K CA 0.486 56.675 56.287 -0.162 0.000 1.029 18 K CB 0.017 32.389 32.500 -0.214 0.000 0.902 18 K HN 0.532 nan 8.250 nan 0.000 0.481 19 A N 2.193 124.703 122.820 -0.516 0.000 2.430 19 A HA 0.529 6.097 4.320 2.081 0.000 0.243 19 A C 0.219 177.582 177.584 -0.367 0.000 1.254 19 A CA -0.000 51.597 52.037 -0.733 0.000 0.914 19 A CB -0.003 18.146 19.000 -1.418 0.000 0.998 19 A HN 0.639 nan 8.150 nan 0.000 0.515 20 L N -1.592 119.452 121.223 -0.298 0.000 2.466 20 L HA 0.330 5.918 4.340 2.081 0.000 0.258 20 L C 1.033 177.817 176.870 -0.144 0.000 0.973 20 L CA -0.653 54.070 54.840 -0.194 0.000 0.826 20 L CB 2.127 44.068 42.059 -0.197 0.000 1.372 20 L HN 0.211 nan 8.230 nan 0.000 0.409 21 K N 0.935 121.286 120.400 -0.082 0.000 2.097 21 K HA 0.004 5.572 4.320 2.081 0.000 0.206 21 K C 0.110 176.675 176.600 -0.059 0.000 1.049 21 K CA 1.275 57.529 56.287 -0.054 0.000 0.933 21 K CB 0.223 32.705 32.500 -0.031 0.000 0.717 21 K HN 0.506 nan 8.250 nan 0.000 0.442 22 N N 2.177 120.841 118.700 -0.060 0.000 2.904 22 N HA 0.237 6.226 4.740 2.081 0.000 0.257 22 N C -2.658 172.824 175.510 -0.047 0.000 1.363 22 N CA -0.923 52.100 53.050 -0.044 0.000 0.856 22 N CB 1.731 40.206 38.487 -0.021 0.000 1.166 22 N HN 0.266 nan 8.380 nan 0.000 0.499 23 P HA 0.182 nan 4.420 nan 0.000 0.282 23 P C -0.294 177.024 177.300 0.029 0.000 1.259 23 P CA -0.402 62.620 63.100 -0.131 0.000 0.826 23 P CB 1.574 32.911 31.700 -0.605 0.000 1.064 24 E N 3.580 123.872 120.200 0.155 0.000 2.585 24 E HA 0.022 5.621 4.350 2.081 0.000 0.252 24 E C -1.692 175.029 176.600 0.201 0.000 0.981 24 E CA -1.352 55.135 56.400 0.145 0.000 0.943 24 E CB -0.140 29.649 29.700 0.148 0.000 0.923 24 E HN 0.245 nan 8.360 nan 0.000 0.486 25 P HA 0.000 nan 4.420 nan 0.000 0.267 25 P C -0.433 176.915 177.300 0.080 0.000 1.209 25 P CA 0.053 63.218 63.100 0.109 0.000 0.763 25 P CB 0.330 32.064 31.700 0.056 0.000 0.816 26 I N 0.454 121.068 120.570 0.073 0.000 3.002 26 I HA 0.616 6.034 4.170 2.081 0.000 0.310 26 I C -0.248 175.869 176.117 0.000 0.000 1.087 26 I CA -1.462 59.843 61.300 0.008 0.000 1.017 26 I CB 1.338 39.298 38.000 -0.067 0.000 1.226 26 I HN 0.340 nan 8.210 nan 0.000 0.443 27 S N 1.602 117.298 115.700 -0.006 0.000 2.747 27 S HA 0.394 6.112 4.470 2.081 0.000 0.300 27 S C 0.802 175.398 174.600 -0.007 0.000 1.121 27 S CA -0.169 58.031 58.200 -0.001 0.000 0.995 27 S CB 1.820 65.023 63.200 0.006 0.000 1.113 27 S HN 0.688 nan 8.310 nan 0.000 0.547 28 E N 0.873 121.072 120.200 -0.002 0.000 2.187 28 E HA -0.203 5.396 4.350 2.081 0.000 0.199 28 E C 1.023 177.620 176.600 -0.006 0.000 1.004 28 E CA 1.980 58.377 56.400 -0.005 0.000 0.813 28 E CB -0.549 29.151 29.700 -0.000 0.000 0.736 28 E HN 0.673 nan 8.360 nan 0.000 0.468 29 D N -0.562 119.839 120.400 0.002 0.000 2.084 29 D HA -0.136 5.752 4.640 2.081 0.000 0.196 29 D C 1.859 178.171 176.300 0.020 0.000 0.985 29 D CA 1.195 55.201 54.000 0.009 0.000 0.826 29 D CB -0.354 40.459 40.800 0.020 0.000 0.978 29 D HN 0.326 nan 8.370 nan 0.000 0.456 30 M N 0.366 119.983 119.600 0.029 0.000 2.539 30 M HA -0.108 5.620 4.480 2.081 0.000 0.261 30 M C 1.783 178.144 176.300 0.100 0.000 1.069 30 M CA 0.860 56.203 55.300 0.071 0.000 1.081 30 M CB -0.075 32.534 32.600 0.013 0.000 1.412 30 M HN -0.040 nan 8.290 nan 0.000 0.482 31 K N 0.803 121.211 120.400 0.014 0.000 2.097 31 K HA -0.105 5.463 4.320 2.081 0.000 0.206 31 K C 0.888 177.469 176.600 -0.031 0.000 1.049 31 K CA 0.935 57.219 56.287 -0.004 0.000 0.933 31 K CB 0.065 32.546 32.500 -0.032 0.000 0.717 31 K HN 0.448 nan 8.250 nan 0.000 0.442 32 R N -0.721 119.669 120.500 -0.183 0.000 2.795 32 R HA 0.564 6.153 4.340 2.081 0.000 0.275 32 R C -1.006 174.910 176.300 -0.641 0.000 0.981 32 R CA -0.824 54.989 56.100 -0.478 0.000 0.917 32 R CB 2.044 32.201 30.300 -0.239 0.000 1.202 32 R HN 0.015 nan 8.270 nan 0.000 0.469 33 G N 1.477 109.676 108.800 -1.001 0.000 2.759 33 G HA2 0.502 5.711 3.960 2.081 0.000 0.297 33 G HA3 0.502 5.711 3.960 2.081 0.000 0.297 33 G C -1.894 172.891 174.900 -0.192 0.000 1.434 33 G CA -0.855 43.983 45.100 -0.436 0.000 0.980 33 G HN 0.593 nan 8.290 nan 0.000 0.531 34 R N 1.188 121.679 120.500 -0.016 0.000 2.575 34 R HA 0.828 6.416 4.340 2.081 0.000 0.293 34 R C -1.107 175.238 176.300 0.075 0.000 0.983 34 R CA -0.674 55.431 56.100 0.008 0.000 0.887 34 R CB 1.846 32.133 30.300 -0.022 0.000 1.184 34 R HN 0.620 nan 8.270 nan 0.000 0.445 35 M N 2.495 122.133 119.600 0.064 0.000 2.433 35 M HA 0.452 6.180 4.480 2.081 0.000 0.290 35 M C -1.509 174.858 176.300 0.113 0.000 1.173 35 M CA -0.386 54.983 55.300 0.114 0.000 0.905 35 M CB 2.351 35.066 32.600 0.191 0.000 1.692 35 M HN 0.736 nan 8.290 nan 0.000 0.462 36 E N 1.425 121.701 120.200 0.126 0.000 2.299 36 E HA 0.395 5.993 4.350 2.081 0.000 0.265 36 E C -0.989 175.688 176.600 0.128 0.000 0.911 36 E CA -0.823 55.660 56.400 0.139 0.000 0.789 36 E CB 1.424 31.196 29.700 0.120 0.000 1.246 36 E HN 0.652 nan 8.360 nan 0.000 0.427 37 E N 0.200 120.472 120.200 0.120 0.000 2.222 37 E HA -0.162 5.436 4.350 2.081 0.000 0.189 37 E C -1.616 175.093 176.600 0.181 0.000 1.415 37 E CA 0.419 56.898 56.400 0.133 0.000 0.689 37 E CB -0.863 28.914 29.700 0.129 0.000 1.107 37 E HN 0.270 nan 8.360 nan 0.000 0.350 38 V N 1.193 121.212 119.914 0.176 0.000 3.040 38 V HA 0.681 6.050 4.120 2.081 0.000 0.312 38 V C -1.044 175.183 176.094 0.221 0.000 1.115 38 V CA -1.103 61.306 62.300 0.183 0.000 0.998 38 V CB 1.928 33.843 31.823 0.153 0.000 1.042 38 V HN 0.288 nan 8.190 nan 0.000 0.433 39 L N 6.088 127.391 121.223 0.133 0.000 2.259 39 L HA 0.574 6.163 4.340 2.081 0.000 0.288 39 L C -0.544 176.347 176.870 0.035 0.000 1.051 39 L CA 0.199 55.083 54.840 0.073 0.000 0.824 39 L CB 1.157 43.173 42.059 -0.072 0.000 1.206 39 L HN 0.511 nan 8.230 nan 0.000 0.429 40 V N 5.287 125.207 119.914 0.010 0.000 2.455 40 V HA 0.519 5.887 4.120 2.081 0.000 0.273 40 V C 0.720 176.708 176.094 -0.178 0.000 1.045 40 V CA -0.118 62.121 62.300 -0.101 0.000 0.976 40 V CB 0.794 32.464 31.823 -0.256 0.000 0.993 40 V HN 0.901 nan 8.190 nan 0.000 0.475 41 A N 6.158 128.870 122.820 -0.180 0.000 2.322 41 A HA 0.705 6.273 4.320 2.081 0.000 0.327 41 A C -0.643 176.836 177.584 -0.175 0.000 1.394 41 A CA -0.385 51.578 52.037 -0.124 0.000 0.921 41 A CB -0.177 18.790 19.000 -0.056 0.000 1.153 41 A HN 0.626 nan 8.150 nan 0.000 0.523 42 F N 2.990 122.939 119.950 -0.001 0.000 2.404 42 F HA 0.373 6.146 4.527 2.077 0.000 0.359 42 F C 0.344 176.214 175.800 0.118 0.000 1.134 42 F CA -0.016 57.988 58.000 0.007 0.000 1.160 42 F CB 0.629 39.443 39.000 -0.311 0.000 1.186 42 F HN 0.368 nan 8.300 nan 0.000 0.526 43 I N 2.552 123.299 120.570 0.294 0.000 2.354 43 I HA 0.266 5.684 4.170 2.081 0.000 0.292 43 I C -0.143 176.111 176.117 0.228 0.000 0.989 43 I CA -0.402 61.029 61.300 0.219 0.000 1.188 43 I CB 1.554 39.634 38.000 0.134 0.000 1.342 43 I HN 0.343 nan 8.210 nan 0.000 0.457 44 S N 5.245 121.053 115.700 0.180 0.000 2.520 44 S HA 0.349 6.068 4.470 2.081 0.000 0.324 44 S C -0.170 174.481 174.600 0.085 0.000 1.069 44 S CA -0.552 57.719 58.200 0.119 0.000 1.121 44 S CB 1.086 64.346 63.200 0.101 0.000 0.971 44 S HN 0.288 nan 8.310 nan 0.000 0.463 45 V N 4.567 124.529 119.914 0.080 0.000 2.508 45 V HA 0.205 5.574 4.120 2.081 0.000 0.281 45 V C 0.519 176.639 176.094 0.042 0.000 1.041 45 V CA -0.154 62.183 62.300 0.062 0.000 1.016 45 V CB 0.577 32.441 31.823 0.069 0.000 0.984 45 V HN 0.755 nan 8.190 nan 0.000 0.478 46 E N 2.830 123.049 120.200 0.032 0.000 2.232 46 E HA 0.303 5.902 4.350 2.081 0.000 0.265 46 E C 0.522 177.131 176.600 0.016 0.000 1.001 46 E CA -0.850 55.564 56.400 0.022 0.000 0.870 46 E CB 1.366 31.080 29.700 0.022 0.000 1.175 46 E HN 0.481 nan 8.360 nan 0.000 0.407 47 K N 0.642 121.048 120.400 0.011 0.000 2.059 47 K HA -0.192 5.377 4.320 2.081 0.000 0.212 47 K C 1.603 178.207 176.600 0.007 0.000 1.050 47 K CA 1.484 57.775 56.287 0.007 0.000 0.927 47 K CB -0.579 31.924 32.500 0.005 0.000 0.714 47 K HN 0.371 nan 8.250 nan 0.000 0.447 48 V N 1.868 121.787 119.914 0.008 0.000 2.453 48 V HA -0.276 5.092 4.120 2.081 0.000 0.252 48 V C 1.443 177.541 176.094 0.007 0.000 1.068 48 V CA 2.243 64.548 62.300 0.008 0.000 1.070 48 V CB -0.644 31.185 31.823 0.010 0.000 0.664 48 V HN 0.409 nan 8.190 nan 0.000 0.461 49 D N -0.382 120.023 120.400 0.009 0.000 2.269 49 D HA -0.130 5.759 4.640 2.081 0.000 0.208 49 D C 2.058 178.360 176.300 0.003 0.000 0.963 49 D CA 0.732 54.737 54.000 0.008 0.000 0.864 49 D CB -0.127 40.680 40.800 0.012 0.000 0.936 49 D HN 0.565 nan 8.370 nan 0.000 0.505 50 E N 1.014 121.215 120.200 0.001 0.000 2.097 50 E HA -0.196 5.402 4.350 2.081 0.000 0.196 50 E C 1.911 178.509 176.600 -0.004 0.000 1.000 50 E CA 0.904 57.302 56.400 -0.003 0.000 0.804 50 E CB 0.153 29.851 29.700 -0.003 0.000 0.740 50 E HN 0.157 nan 8.360 nan 0.000 0.454 51 K N 0.677 121.077 120.400 -0.002 0.000 1.981 51 K HA -0.151 5.418 4.320 2.081 0.000 0.228 51 K C 1.156 177.755 176.600 -0.003 0.000 1.050 51 K CA 1.001 57.287 56.287 -0.002 0.000 1.001 51 K CB -0.694 31.806 32.500 0.000 0.000 0.738 51 K HN 0.067 nan 8.250 nan 0.000 0.447 52 N N 1.015 119.714 118.700 -0.001 0.000 2.609 52 N HA 0.128 6.116 4.740 2.081 0.000 0.234 52 N C -2.267 173.241 175.510 -0.002 0.000 1.001 52 N CA -1.608 51.441 53.050 -0.002 0.000 0.926 52 N CB 1.580 40.067 38.487 -0.000 0.000 1.130 52 N HN -0.147 nan 8.380 nan 0.000 0.510 53 P HA -0.050 nan 4.420 nan 0.000 0.217 53 P C 1.005 178.302 177.300 -0.006 0.000 1.154 53 P CA 0.815 63.911 63.100 -0.008 0.000 0.841 53 P CB 0.502 32.194 31.700 -0.014 0.000 0.788 54 E N 0.151 120.348 120.200 -0.006 0.000 2.204 54 E HA -0.218 5.380 4.350 2.081 0.000 0.194 54 E C 2.011 178.610 176.600 -0.001 0.000 0.989 54 E CA 0.801 57.198 56.400 -0.004 0.000 0.824 54 E CB -0.169 29.528 29.700 -0.005 0.000 0.756 54 E HN 0.203 nan 8.360 nan 0.000 0.477 55 E N -0.012 120.188 120.200 -0.000 0.000 2.028 55 E HA -0.156 5.443 4.350 2.081 0.000 0.191 55 E C 2.126 178.728 176.600 0.004 0.000 0.988 55 E CA 1.348 57.749 56.400 0.002 0.000 0.799 55 E CB 0.135 29.837 29.700 0.002 0.000 0.755 55 E HN 0.180 nan 8.360 nan 0.000 0.447 56 V N 1.091 121.008 119.914 0.005 0.000 2.252 56 V HA -0.305 5.064 4.120 2.081 0.000 0.249 56 V C 2.438 178.536 176.094 0.008 0.000 1.056 56 V CA 2.146 64.450 62.300 0.008 0.000 1.022 56 V CB -0.697 31.131 31.823 0.009 0.000 0.641 56 V HN 0.267 nan 8.190 nan 0.000 0.445 57 S N -0.036 115.667 115.700 0.005 0.000 2.400 57 S HA -0.162 5.556 4.470 2.081 0.000 0.232 57 S C 1.868 176.471 174.600 0.006 0.000 1.025 57 S CA 1.597 59.800 58.200 0.005 0.000 0.993 57 S CB -0.409 62.792 63.200 0.002 0.000 0.808 57 S HN 0.458 nan 8.310 nan 0.000 0.478 58 L N 0.977 122.203 121.223 0.006 0.000 2.005 58 L HA -0.092 5.496 4.340 2.081 0.000 0.207 58 L C 2.471 179.346 176.870 0.009 0.000 1.072 58 L CA 1.288 56.132 54.840 0.007 0.000 0.744 58 L CB -0.416 41.647 42.059 0.005 0.000 0.895 58 L HN 0.210 nan 8.230 nan 0.000 0.433 59 K N 0.025 120.430 120.400 0.009 0.000 2.097 59 K HA -0.153 5.415 4.320 2.081 0.000 0.206 59 K C 2.200 178.806 176.600 0.009 0.000 1.049 59 K CA 1.325 57.618 56.287 0.010 0.000 0.933 59 K CB -0.303 32.203 32.500 0.010 0.000 0.717 59 K HN 0.297 nan 8.250 nan 0.000 0.442 60 A N 1.880 124.706 122.820 0.009 0.000 1.858 60 A HA -0.175 5.393 4.320 2.081 0.000 0.216 60 A C 2.104 179.687 177.584 -0.002 0.000 1.190 60 A CA 1.300 53.341 52.037 0.006 0.000 0.617 60 A CB -0.540 18.466 19.000 0.010 0.000 0.827 60 A HN 0.092 nan 8.150 nan 0.000 0.443 61 I N 0.083 120.654 120.570 0.001 0.000 2.118 61 I HA -0.268 5.150 4.170 2.081 0.000 0.241 61 I C 2.538 178.661 176.117 0.010 0.000 1.070 61 I CA 2.308 63.609 61.300 0.002 0.000 1.327 61 I CB -1.382 36.627 38.000 0.015 0.000 1.034 61 I HN 0.526 nan 8.210 nan 0.000 0.405 62 E N 1.373 121.584 120.200 0.017 0.000 2.058 62 E HA -0.239 5.359 4.350 2.081 0.000 0.194 62 E C 2.043 178.652 176.600 0.014 0.000 0.997 62 E CA 1.616 58.031 56.400 0.024 0.000 0.801 62 E CB -0.127 29.585 29.700 0.019 0.000 0.746 62 E HN 0.300 nan 8.360 nan 0.000 0.450 63 E N 0.150 120.352 120.200 0.003 0.000 2.077 63 E HA -0.130 5.468 4.350 2.081 0.000 0.193 63 E C 2.338 178.924 176.600 -0.023 0.000 0.989 63 E CA 1.192 57.590 56.400 -0.003 0.000 0.800 63 E CB -0.293 29.407 29.700 0.001 0.000 0.746 63 E HN 0.468 nan 8.360 nan 0.000 0.452 64 I N 0.671 121.213 120.570 -0.046 0.000 2.252 64 I HA -0.208 5.210 4.170 2.081 0.000 0.245 64 I C 2.304 178.322 176.117 -0.165 0.000 1.102 64 I CA 0.718 61.956 61.300 -0.103 0.000 1.385 64 I CB -0.220 37.706 38.000 -0.125 0.000 1.064 64 I HN -0.054 nan 8.210 nan 0.000 0.414 65 S N 0.699 116.332 115.700 -0.112 0.000 2.356 65 S HA -0.237 5.481 4.470 2.081 0.000 0.223 65 S C 2.008 176.648 174.600 0.067 0.000 1.032 65 S CA 1.527 59.715 58.200 -0.021 0.000 1.005 65 S CB -0.264 63.063 63.200 0.212 0.000 0.867 65 S HN 0.354 nan 8.310 nan 0.000 0.449 66 K N 1.136 121.559 120.400 0.038 0.000 2.057 66 K HA -0.074 5.494 4.320 2.081 0.000 0.207 66 K C 1.836 178.441 176.600 0.009 0.000 1.049 66 K CA 1.251 57.559 56.287 0.035 0.000 0.931 66 K CB -0.215 32.298 32.500 0.022 0.000 0.714 66 K HN 0.166 nan 8.250 nan 0.000 0.440 67 V N 1.065 120.964 119.914 -0.025 0.000 2.515 67 V HA -0.187 5.181 4.120 2.081 0.000 0.250 67 V C 2.355 178.405 176.094 -0.075 0.000 1.058 67 V CA 1.811 64.085 62.300 -0.043 0.000 1.064 67 V CB -0.554 31.239 31.823 -0.050 0.000 0.675 67 V HN 0.488 nan 8.190 nan 0.000 0.461 68 A N -0.258 122.502 122.820 -0.101 0.000 1.969 68 A HA -0.150 5.418 4.320 2.081 0.000 0.218 68 A C 2.203 179.791 177.584 0.006 0.000 1.169 68 A CA 1.359 53.325 52.037 -0.120 0.000 0.635 68 A CB -0.280 18.549 19.000 -0.285 0.000 0.810 68 A HN 0.553 nan 8.150 nan 0.000 0.445 69 E N 0.144 120.387 120.200 0.073 0.000 2.107 69 E HA -0.190 5.409 4.350 2.081 0.000 0.191 69 E C 2.115 178.728 176.600 0.022 0.000 0.982 69 E CA 1.179 57.626 56.400 0.078 0.000 0.809 69 E CB -0.401 29.350 29.700 0.085 0.000 0.756 69 E HN 0.784 nan 8.360 nan 0.000 0.459 70 Q N 0.578 120.379 119.800 0.001 0.000 2.084 70 Q HA -0.103 5.486 4.340 2.081 0.000 0.202 70 Q C 2.321 178.307 176.000 -0.024 0.000 0.978 70 Q CA 1.805 57.602 55.803 -0.009 0.000 0.844 70 Q CB -0.146 28.587 28.738 -0.009 0.000 0.898 70 Q HN 0.278 nan 8.270 nan 0.000 0.426 71 V N -2.823 117.050 119.914 -0.068 0.000 3.649 71 V HA 0.165 5.533 4.120 2.081 0.000 0.275 71 V C -0.184 175.854 176.094 -0.092 0.000 1.281 71 V CA -0.080 62.156 62.300 -0.108 0.000 1.143 71 V CB -0.199 31.442 31.823 -0.302 0.000 0.892 71 V HN 0.170 nan 8.190 nan 0.000 0.441 72 K N -0.064 120.311 120.400 -0.042 0.000 3.125 72 K HA -0.133 5.435 4.320 2.081 0.000 0.268 72 K C 0.175 176.784 176.600 0.015 0.000 1.078 72 K CA 1.078 57.371 56.287 0.010 0.000 0.775 72 K CB -2.373 30.145 32.500 0.030 0.000 1.253 72 K HN 1.094 nan 8.250 nan 0.000 0.486 73 A N 0.587 123.385 122.820 -0.037 0.000 2.301 73 A HA 0.429 5.998 4.320 2.081 0.000 0.298 73 A C 1.030 178.700 177.584 0.142 0.000 1.185 73 A CA -0.448 51.580 52.037 -0.015 0.000 0.830 73 A CB 0.419 19.308 19.000 -0.185 0.000 1.112 73 A HN 0.257 nan 8.150 nan 0.000 0.508 74 E N 1.385 121.684 120.200 0.165 0.000 2.290 74 E HA 0.020 5.618 4.350 2.081 0.000 0.197 74 E C -0.410 176.346 176.600 0.260 0.000 0.948 74 E CA 0.191 56.728 56.400 0.228 0.000 0.895 74 E CB 0.181 29.963 29.700 0.137 0.000 0.865 74 E HN 0.686 nan 8.360 nan 0.000 0.486 75 N N 1.495 120.298 118.700 0.172 0.000 2.400 75 N HA 0.272 6.260 4.740 2.081 0.000 0.288 75 N C -0.697 174.868 175.510 0.092 0.000 1.024 75 N CA -0.159 52.983 53.050 0.152 0.000 0.894 75 N CB 2.702 41.284 38.487 0.159 0.000 1.173 75 N HN -0.183 nan 8.380 nan 0.000 0.487 76 V N 2.369 122.315 119.914 0.054 0.000 2.604 76 V HA 0.474 5.843 4.120 2.081 0.000 0.305 76 V C -0.884 175.267 176.094 0.095 0.000 1.043 76 V CA -0.822 61.466 62.300 -0.021 0.000 0.888 76 V CB 1.699 33.383 31.823 -0.232 0.000 0.995 76 V HN 0.519 nan 8.190 nan 0.000 0.429 77 F N 4.002 123.925 119.950 -0.044 0.000 2.460 77 F HA 0.654 6.425 4.527 2.074 0.000 0.341 77 F C -0.246 175.512 175.800 -0.070 0.000 1.130 77 F CA -0.569 57.420 58.000 -0.019 0.000 0.962 77 F CB 1.671 40.665 39.000 -0.010 0.000 1.171 77 F HN 0.269 nan 8.300 nan 0.000 0.436 78 V N 6.809 126.550 119.914 -0.288 0.000 2.406 78 V HA 0.113 5.482 4.120 2.081 0.000 0.272 78 V C -1.004 174.969 176.094 -0.203 0.000 1.043 78 V CA -0.510 61.691 62.300 -0.166 0.000 0.915 78 V CB 0.759 32.522 31.823 -0.099 0.000 0.988 78 V HN 0.600 nan 8.190 nan 0.000 0.466 79 Y N 7.752 127.935 120.300 -0.195 0.000 2.345 79 Y HA 0.497 6.295 4.550 2.079 0.000 0.331 79 Y C -2.520 173.375 175.900 -0.008 0.000 0.959 79 Y CA -3.052 54.953 58.100 -0.159 0.000 1.204 79 Y CB 2.229 40.411 38.460 -0.463 0.000 1.135 79 Y HN 0.515 nan 8.280 nan 0.000 0.477 80 P HA 0.060 nan 4.420 nan 0.000 0.265 80 P C -1.315 176.194 177.300 0.347 0.000 1.222 80 P CA 0.640 63.816 63.100 0.126 0.000 0.767 80 P CB -0.063 31.629 31.700 -0.013 0.000 0.801 81 F N 3.808 123.883 119.950 0.208 0.000 2.553 81 F HA 0.563 6.344 4.527 2.089 0.000 0.335 81 F C -0.236 175.567 175.800 0.006 0.000 1.148 81 F CA -1.048 57.087 58.000 0.224 0.000 0.963 81 F CB 1.289 40.533 39.000 0.406 0.000 1.217 81 F HN 0.280 nan 8.300 nan 0.000 0.441 82 A N 5.074 127.537 122.820 -0.596 0.000 3.163 82 A HA 0.312 5.880 4.320 2.081 0.000 0.283 82 A C -0.047 176.983 177.584 -0.923 0.000 1.412 82 A CA -0.091 51.576 52.037 -0.617 0.000 1.053 82 A CB -0.819 17.869 19.000 -0.519 0.000 1.082 82 A HN 0.820 nan 8.150 nan 0.000 0.639 83 H N -0.564 118.170 119.070 -0.561 0.000 3.052 83 H HA 0.220 6.024 4.556 2.079 0.000 0.257 83 H C 0.475 175.758 175.328 -0.075 0.000 1.193 83 H CA -0.011 55.794 56.048 -0.405 0.000 1.072 83 H CB 0.384 29.730 29.762 -0.694 0.000 1.685 83 H HN 0.486 nan 8.280 nan 0.000 0.630 84 L N 0.249 121.540 121.223 0.114 0.000 2.700 84 L HA 0.240 5.829 4.340 2.081 0.000 0.234 84 L C 0.387 177.310 176.870 0.088 0.000 1.156 84 L CA 0.042 54.981 54.840 0.165 0.000 0.946 84 L CB 0.584 42.779 42.059 0.226 0.000 1.216 84 L HN -0.024 nan 8.230 nan 0.000 0.493 85 S N -1.922 113.805 115.700 0.045 0.000 2.543 85 S HA 0.315 6.033 4.470 2.081 0.000 0.274 85 S C 0.308 174.912 174.600 0.006 0.000 1.149 85 S CA -0.443 57.774 58.200 0.027 0.000 0.866 85 S CB 1.798 65.015 63.200 0.028 0.000 1.111 85 S HN -0.012 nan 8.310 nan 0.000 0.457 86 S N 1.802 117.508 115.700 0.010 0.000 2.503 86 S HA 0.178 5.897 4.470 2.081 0.000 0.217 86 S C 0.011 174.610 174.600 -0.001 0.000 0.999 86 S CA 0.258 58.460 58.200 0.004 0.000 0.914 86 S CB -0.059 63.147 63.200 0.009 0.000 0.782 86 S HN 0.701 nan 8.310 nan 0.000 0.520 87 E N 1.842 122.044 120.200 0.002 0.000 2.674 87 E HA 0.360 5.959 4.350 2.081 0.000 0.240 87 E C -0.603 175.998 176.600 0.001 0.000 1.213 87 E CA -0.061 56.340 56.400 0.002 0.000 1.357 87 E CB -0.074 29.630 29.700 0.007 0.000 1.467 87 E HN 0.365 nan 8.360 nan 0.000 0.448 88 L N 0.741 121.959 121.223 -0.009 0.000 2.473 88 L HA 0.384 5.972 4.340 2.081 0.000 0.268 88 L C 0.799 177.669 176.870 0.001 0.000 1.215 88 L CA -0.586 54.248 54.840 -0.010 0.000 0.823 88 L CB 0.499 42.536 42.059 -0.037 0.000 1.099 88 L HN 0.292 nan 8.230 nan 0.000 0.483 89 A N 1.998 124.826 122.820 0.013 0.000 2.279 89 A HA 0.311 5.879 4.320 2.081 0.000 0.303 89 A C -0.189 177.409 177.584 0.024 0.000 1.108 89 A CA -0.618 51.430 52.037 0.017 0.000 0.830 89 A CB 0.633 19.646 19.000 0.022 0.000 1.106 89 A HN 0.724 nan 8.150 nan 0.000 0.493 90 K N 1.236 121.646 120.400 0.015 0.000 2.527 90 K HA 0.036 5.604 4.320 2.081 0.000 0.278 90 K C -1.852 174.773 176.600 0.041 0.000 0.981 90 K CA -0.678 55.619 56.287 0.017 0.000 1.009 90 K CB 0.345 32.846 32.500 0.002 0.000 0.895 90 K HN 0.263 nan 8.250 nan 0.000 0.493 91 P HA -0.199 nan 4.420 nan 0.000 0.220 91 P C 0.927 178.237 177.300 0.018 0.000 1.144 91 P CA 1.536 64.730 63.100 0.157 0.000 0.800 91 P CB 0.179 31.971 31.700 0.153 0.000 0.772 92 S N -2.171 113.509 115.700 -0.033 0.000 2.406 92 S HA -0.045 5.674 4.470 2.081 0.000 0.224 92 S C 1.871 176.400 174.600 -0.119 0.000 1.030 92 S CA 0.816 58.958 58.200 -0.097 0.000 0.958 92 S CB -1.364 61.800 63.200 -0.061 0.000 0.811 92 S HN -0.027 nan 8.310 nan 0.000 0.489 93 V N 2.470 122.343 119.914 -0.069 0.000 2.488 93 V HA 0.064 5.433 4.120 2.081 0.000 0.246 93 V C 3.138 179.188 176.094 -0.072 0.000 1.046 93 V CA 1.315 63.579 62.300 -0.061 0.000 1.053 93 V CB -1.432 30.374 31.823 -0.028 0.000 0.679 93 V HN 0.623 nan 8.190 nan 0.000 0.458 94 A N -0.084 122.711 122.820 -0.042 0.000 1.908 94 A HA -0.293 5.276 4.320 2.081 0.000 0.218 94 A C 2.284 179.777 177.584 -0.152 0.000 1.181 94 A CA 2.509 54.552 52.037 0.009 0.000 0.627 94 A CB -0.534 18.582 19.000 0.193 0.000 0.818 94 A HN 0.512 nan 8.150 nan 0.000 0.445 95 M N -0.677 118.625 119.600 -0.498 0.000 2.229 95 M HA -0.145 5.584 4.480 2.081 0.000 0.264 95 M C 1.747 177.816 176.300 -0.385 0.000 1.063 95 M CA 2.329 57.129 55.300 -0.833 0.000 1.114 95 M CB -0.169 31.741 32.600 -1.150 0.000 1.387 95 M HN 0.499 nan 8.290 nan 0.000 0.420 96 D N 0.409 120.664 120.400 -0.242 0.000 2.084 96 D HA -0.144 5.744 4.640 2.081 0.000 0.196 96 D C 1.726 177.969 176.300 -0.094 0.000 0.985 96 D CA 1.699 55.612 54.000 -0.143 0.000 0.826 96 D CB -0.264 40.475 40.800 -0.101 0.000 0.978 96 D HN 0.486 nan 8.370 nan 0.000 0.456 97 I N 0.275 120.802 120.570 -0.072 0.000 2.248 97 I HA -0.253 5.166 4.170 2.081 0.000 0.248 97 I C 2.449 178.553 176.117 -0.022 0.000 1.107 97 I CA 0.644 61.924 61.300 -0.033 0.000 1.373 97 I CB -0.218 37.773 38.000 -0.014 0.000 1.055 97 I HN 0.167 nan 8.210 nan 0.000 0.418 98 L N 0.259 121.458 121.223 -0.041 0.000 2.083 98 L HA -0.225 5.363 4.340 2.081 0.000 0.209 98 L C 2.055 178.924 176.870 -0.002 0.000 1.083 98 L CA 1.733 56.563 54.840 -0.015 0.000 0.752 98 L CB -0.631 41.416 42.059 -0.020 0.000 0.899 98 L HN 0.379 nan 8.230 nan 0.000 0.433 99 N N -0.529 118.149 118.700 -0.037 0.000 2.331 99 N HA -0.106 5.882 4.740 2.081 0.000 0.180 99 N C 1.813 177.365 175.510 0.070 0.000 1.019 99 N CA 0.427 53.488 53.050 0.019 0.000 0.881 99 N CB 0.101 38.563 38.487 -0.043 0.000 0.972 99 N HN 0.315 nan 8.380 nan 0.000 0.435 100 R N 0.524 121.037 120.500 0.022 0.000 2.090 100 R HA -0.002 5.587 4.340 2.081 0.000 0.228 100 R C 2.111 178.426 176.300 0.024 0.000 1.110 100 R CA 0.735 56.846 56.100 0.018 0.000 0.973 100 R CB -0.255 30.045 30.300 -0.000 0.000 0.869 100 R HN 0.060 nan 8.270 nan 0.000 0.440 101 V N 0.338 120.272 119.914 0.033 0.000 2.323 101 V HA -0.253 5.115 4.120 2.081 0.000 0.244 101 V C 1.963 178.079 176.094 0.037 0.000 1.041 101 V CA 1.605 63.921 62.300 0.026 0.000 1.025 101 V CB -0.642 31.196 31.823 0.025 0.000 0.656 101 V HN 0.250 nan 8.190 nan 0.000 0.451 102 Y N 1.274 121.538 120.300 -0.060 0.000 2.070 102 Y HA -0.343 5.454 4.550 2.079 0.000 0.280 102 Y C 2.677 178.552 175.900 -0.041 0.000 1.148 102 Y CA 2.287 60.344 58.100 -0.072 0.000 1.125 102 Y CB -0.558 37.846 38.460 -0.094 0.000 0.975 102 Y HN 0.263 nan 8.280 nan 0.000 0.492 103 Q N -0.427 119.344 119.800 -0.049 0.000 2.030 103 Q HA -0.153 5.436 4.340 2.081 0.000 0.204 103 Q C 2.456 178.390 176.000 -0.110 0.000 0.986 103 Q CA 1.801 57.531 55.803 -0.122 0.000 0.843 103 Q CB -0.839 27.904 28.738 0.007 0.000 0.904 103 Q HN 0.659 nan 8.270 nan 0.000 0.420 104 G N -0.148 108.623 108.800 -0.049 0.000 2.625 104 G HA2 -0.155 5.054 3.960 2.081 0.000 0.214 104 G HA3 -0.155 5.054 3.960 2.081 0.000 0.214 104 G C 1.121 176.016 174.900 -0.009 0.000 1.132 104 G CA 0.202 45.287 45.100 -0.025 0.000 0.782 104 G HN 0.149 nan 8.290 nan 0.000 0.538 105 L N -0.322 120.878 121.223 -0.038 0.000 2.354 105 L HA 0.335 5.923 4.340 2.081 0.000 0.212 105 L C 2.455 179.364 176.870 0.066 0.000 1.091 105 L CA 1.053 55.909 54.840 0.026 0.000 0.828 105 L CB -0.063 41.960 42.059 -0.060 0.000 0.973 105 L HN 0.086 nan 8.230 nan 0.000 0.461 106 K N -0.654 119.689 120.400 -0.095 0.000 2.167 106 K HA -0.133 5.435 4.320 2.081 0.000 0.203 106 K C 1.781 178.347 176.600 -0.056 0.000 1.052 106 K CA 0.926 57.150 56.287 -0.104 0.000 0.956 106 K CB 0.095 32.448 32.500 -0.246 0.000 0.735 106 K HN 0.127 nan 8.250 nan 0.000 0.451 107 E N 1.846 122.015 120.200 -0.051 0.000 2.118 107 E HA -0.180 5.419 4.350 2.081 0.000 0.195 107 E C 1.751 178.324 176.600 -0.045 0.000 0.992 107 E CA 1.355 57.730 56.400 -0.042 0.000 0.804 107 E CB 0.043 29.725 29.700 -0.030 0.000 0.741 107 E HN 0.015 nan 8.360 nan 0.000 0.458 108 R N -0.712 119.780 120.500 -0.014 0.000 2.285 108 R HA 0.042 5.631 4.340 2.081 0.000 0.213 108 R C 1.571 177.709 176.300 -0.269 0.000 1.068 108 R CA 0.975 57.025 56.100 -0.083 0.000 1.004 108 R CB -0.438 29.903 30.300 0.069 0.000 0.873 108 R HN 0.462 nan 8.270 nan 0.000 0.467 109 G N -0.412 108.277 108.800 -0.185 0.000 2.195 109 G HA2 -0.242 4.967 3.960 2.081 0.000 0.224 109 G HA3 -0.242 4.967 3.960 2.081 0.000 0.224 109 G C 0.103 174.883 174.900 -0.200 0.000 0.990 109 G CA -0.345 44.625 45.100 -0.216 0.000 0.639 109 G HN 0.192 nan 8.290 nan 0.000 0.514 110 F N 1.451 121.371 119.950 -0.049 0.000 2.490 110 F HA 0.336 6.107 4.527 2.073 0.000 0.336 110 F C 1.117 176.892 175.800 -0.042 0.000 1.178 110 F CA -0.211 57.766 58.000 -0.038 0.000 1.301 110 F CB 0.494 39.469 39.000 -0.042 0.000 1.175 110 F HN 0.074 nan 8.300 nan 0.000 0.593 111 N N 1.553 120.376 118.700 0.206 0.000 2.437 111 N HA 0.296 6.284 4.740 2.081 0.000 0.243 111 N C -1.513 174.064 175.510 0.113 0.000 1.041 111 N CA -0.146 52.975 53.050 0.117 0.000 0.940 111 N CB 0.652 39.207 38.487 0.114 0.000 1.133 111 N HN 0.279 nan 8.380 nan 0.000 0.506 112 V N 1.948 121.887 119.914 0.043 0.000 2.532 112 V HA 0.662 6.031 4.120 2.081 0.000 0.295 112 V C 0.974 177.124 176.094 0.093 0.000 1.041 112 V CA -0.750 61.555 62.300 0.009 0.000 0.926 112 V CB 1.564 33.278 31.823 -0.182 0.000 0.992 112 V HN 0.690 nan 8.190 nan 0.000 0.457 113 G N 2.700 111.521 108.800 0.034 0.000 2.537 113 G HA2 0.829 6.038 3.960 2.081 0.000 0.308 113 G HA3 0.829 6.038 3.960 2.081 0.000 0.308 113 G C -1.136 173.344 174.900 -0.700 0.000 1.237 113 G CA -0.819 44.197 45.100 -0.141 0.000 0.968 113 G HN 0.850 nan 8.290 nan 0.000 0.481 114 K N -1.075 118.824 120.400 -0.834 0.000 2.546 114 K HA 0.734 6.302 4.320 2.081 0.000 0.264 114 K C -1.174 175.004 176.600 -0.702 0.000 0.937 114 K CA -0.933 54.826 56.287 -0.880 0.000 0.833 114 K CB 2.257 34.317 32.500 -0.733 0.000 1.378 114 K HN 0.738 nan 8.250 nan 0.000 0.432 115 A N 3.093 125.492 122.820 -0.701 0.000 2.260 115 A HA 0.499 6.068 4.320 2.081 0.000 0.314 115 A C -2.311 174.952 177.584 -0.534 0.000 1.257 115 A CA -1.882 49.662 52.037 -0.821 0.000 0.871 115 A CB 0.088 18.420 19.000 -1.114 0.000 1.166 115 A HN 0.603 nan 8.150 nan 0.000 0.522 116 P HA -0.099 nan 4.420 nan 0.000 0.263 116 P C -0.558 176.747 177.300 0.009 0.000 1.168 116 P CA 0.600 63.625 63.100 -0.125 0.000 0.759 116 P CB 0.162 31.787 31.700 -0.125 0.000 0.782 117 F N 2.381 122.301 119.950 -0.050 0.000 2.412 117 F HA 0.434 6.209 4.527 2.079 0.000 0.348 117 F C 1.413 177.201 175.800 -0.020 0.000 1.102 117 F CA 1.320 59.286 58.000 -0.056 0.000 1.196 117 F CB 0.481 39.426 39.000 -0.091 0.000 1.144 117 F HN 0.676 nan 8.300 nan 0.000 0.541 118 G N 3.502 111.987 108.800 -0.524 0.000 2.132 118 G HA2 -0.290 4.918 3.960 2.081 0.000 0.234 118 G HA3 -0.290 4.918 3.960 2.081 0.000 0.234 118 G C -0.838 173.713 174.900 -0.582 0.000 0.989 118 G CA -0.089 44.714 45.100 -0.495 0.000 0.676 118 G HN 0.683 nan 8.290 nan 0.000 0.522 119 Y N -1.214 118.927 120.300 -0.266 0.000 2.536 119 Y HA 0.653 6.452 4.550 2.080 0.000 0.347 119 Y C 0.108 175.910 175.900 -0.163 0.000 1.000 119 Y CA -1.460 56.534 58.100 -0.178 0.000 1.051 119 Y CB 1.216 39.652 38.460 -0.039 0.000 1.259 119 Y HN 0.100 nan 8.280 nan 0.000 0.468 120 Y N 1.949 122.378 120.300 0.216 0.000 2.393 120 Y HA 0.382 6.180 4.550 2.080 0.000 0.338 120 Y C -0.286 175.767 175.900 0.256 0.000 1.029 120 Y CA -0.463 57.756 58.100 0.199 0.000 1.239 120 Y CB 0.558 39.109 38.460 0.153 0.000 1.170 120 Y HN 0.306 nan 8.280 nan 0.000 0.515 121 K N 2.006 122.674 120.400 0.446 0.000 2.371 121 K HA 0.770 6.338 4.320 2.081 0.000 0.251 121 K C -0.848 176.065 176.600 0.522 0.000 0.934 121 K CA -0.693 55.864 56.287 0.450 0.000 0.798 121 K CB 1.880 34.637 32.500 0.428 0.000 1.204 121 K HN 0.624 nan 8.250 nan 0.000 0.427 122 A N 2.744 125.808 122.820 0.407 0.000 2.327 122 A HA 0.750 6.319 4.320 2.081 0.000 0.283 122 A C -0.807 177.045 177.584 0.446 0.000 1.127 122 A CA -0.278 51.937 52.037 0.297 0.000 0.810 122 A CB -0.258 18.844 19.000 0.171 0.000 1.066 122 A HN 0.669 nan 8.150 nan 0.000 0.492 123 F N 0.066 120.161 119.950 0.242 0.000 2.645 123 F HA 0.777 6.551 4.527 2.079 0.000 0.310 123 F C -0.850 175.046 175.800 0.160 0.000 1.102 123 F CA -1.161 56.993 58.000 0.257 0.000 0.952 123 F CB 1.709 40.924 39.000 0.359 0.000 1.326 123 F HN 0.396 nan 8.300 nan 0.000 0.456 124 K N 3.436 124.057 120.400 0.367 0.000 2.378 124 K HA 0.740 6.309 4.320 2.081 0.000 0.252 124 K C -1.636 175.148 176.600 0.306 0.000 0.931 124 K CA -0.579 55.861 56.287 0.255 0.000 0.794 124 K CB 3.082 35.752 32.500 0.283 0.000 1.181 124 K HN 0.968 nan 8.250 nan 0.000 0.425 125 I N -0.164 120.476 120.570 0.116 0.000 2.894 125 I HA 0.261 5.679 4.170 2.081 0.000 0.302 125 I C -1.332 174.546 176.117 -0.398 0.000 1.188 125 I CA -0.454 60.762 61.300 -0.140 0.000 1.014 125 I CB 2.524 40.560 38.000 0.060 0.000 1.242 125 I HN 0.598 nan 8.210 nan 0.000 0.430 126 S N 6.097 121.386 115.700 -0.686 0.000 2.653 126 S HA 0.290 6.008 4.470 2.081 0.000 0.272 126 S C -0.691 173.712 174.600 -0.329 0.000 1.221 126 S CA -0.473 57.404 58.200 -0.539 0.000 1.149 126 S CB 0.311 63.043 63.200 -0.780 0.000 1.029 126 S HN 0.708 nan 8.310 nan 0.000 0.481 127 C N 5.247 124.423 119.300 -0.208 0.000 2.653 127 C HA 0.326 6.035 4.460 2.081 0.000 0.421 127 C C 1.737 176.603 174.990 -0.206 0.000 1.334 127 C CA 0.051 58.971 59.018 -0.164 0.000 1.885 127 C CB -0.490 27.186 27.740 -0.107 0.000 2.645 127 C HN 1.025 nan 8.230 nan 0.000 0.601 128 K N 2.800 123.046 120.400 -0.257 0.000 2.217 128 K HA 0.094 5.662 4.320 2.081 0.000 0.202 128 K C 1.639 177.944 176.600 -0.491 0.000 1.051 128 K CA 1.101 57.145 56.287 -0.404 0.000 0.952 128 K CB -0.179 32.017 32.500 -0.507 0.000 0.736 128 K HN 1.168 nan 8.250 nan 0.000 0.453 129 G N 1.772 110.390 108.800 -0.304 0.000 2.143 129 G HA2 -0.218 4.991 3.960 2.081 0.000 0.249 129 G HA3 -0.218 4.991 3.960 2.081 0.000 0.249 129 G C -0.086 174.714 174.900 -0.167 0.000 0.981 129 G CA 0.101 45.073 45.100 -0.213 0.000 0.665 129 G HN 0.300 nan 8.290 nan 0.000 0.528 130 H N -0.020 119.048 119.070 -0.002 0.000 2.544 130 H HA 0.294 6.061 4.556 2.019 0.000 0.365 130 H C -1.047 174.296 175.328 0.024 0.000 1.268 130 H CA -1.176 54.882 56.048 0.017 0.000 1.400 130 H CB 0.246 30.032 29.762 0.040 0.000 1.538 130 H HN 0.000 nan 8.280 nan 0.000 0.597 131 P HA -0.074 nan 4.420 nan 0.000 0.218 131 P C 0.896 178.250 177.300 0.089 0.000 1.148 131 P CA 1.230 64.387 63.100 0.094 0.000 0.822 131 P CB 0.293 32.035 31.700 0.069 0.000 0.784 132 L N -2.343 118.954 121.223 0.122 0.000 2.818 132 L HA 0.316 5.905 4.340 2.081 0.000 0.243 132 L C 1.814 178.768 176.870 0.140 0.000 1.185 132 L CA -0.116 54.787 54.840 0.104 0.000 0.988 132 L CB -0.273 41.834 42.059 0.081 0.000 1.292 132 L HN -0.108 nan 8.230 nan 0.000 0.519 133 A N -0.430 122.483 122.820 0.154 0.000 2.021 133 A HA 0.046 5.615 4.320 2.081 0.000 0.216 133 A C 0.866 178.502 177.584 0.087 0.000 1.163 133 A CA 0.674 52.799 52.037 0.146 0.000 0.676 133 A CB 0.061 19.093 19.000 0.054 0.000 0.818 133 A HN 0.355 nan 8.150 nan 0.000 0.453 134 E N -0.100 120.134 120.200 0.057 0.000 2.155 134 E HA 0.644 6.242 4.350 2.081 0.000 0.264 134 E C -1.485 175.138 176.600 0.040 0.000 0.886 134 E CA -0.184 56.238 56.400 0.038 0.000 0.752 134 E CB 1.296 31.005 29.700 0.015 0.000 1.133 134 E HN 0.349 nan 8.360 nan 0.000 0.414 135 L N 1.438 122.686 121.223 0.042 0.000 2.415 135 L HA 0.572 6.160 4.340 2.081 0.000 0.256 135 L C -0.616 176.277 176.870 0.038 0.000 1.010 135 L CA -0.922 53.940 54.840 0.036 0.000 0.826 135 L CB 2.351 44.430 42.059 0.033 0.000 1.405 135 L HN 0.492 nan 8.230 nan 0.000 0.410 136 S N 0.774 116.495 115.700 0.035 0.000 2.541 136 S HA 0.819 6.537 4.470 2.081 0.000 0.280 136 S C -1.159 173.462 174.600 0.035 0.000 1.112 136 S CA -1.059 57.165 58.200 0.040 0.000 0.925 136 S CB 2.685 65.909 63.200 0.039 0.000 1.067 136 S HN 0.551 nan 8.310 nan 0.000 0.479 137 R N 0.988 121.512 120.500 0.039 0.000 2.604 137 R HA 0.574 6.163 4.340 2.081 0.000 0.281 137 R C -1.358 174.965 176.300 0.037 0.000 1.020 137 R CA -0.585 55.535 56.100 0.033 0.000 0.899 137 R CB 1.964 32.280 30.300 0.027 0.000 1.205 137 R HN 0.773 nan 8.270 nan 0.000 0.450 138 T N 3.519 118.092 114.554 0.032 0.000 2.893 138 T HA 0.468 6.067 4.350 2.081 0.000 0.324 138 T C 0.385 175.101 174.700 0.027 0.000 1.082 138 T CA -0.388 61.732 62.100 0.032 0.000 0.983 138 T CB 0.278 69.163 68.868 0.029 0.000 1.005 138 T HN 0.323 nan 8.240 nan 0.000 0.475 139 I N 4.594 125.181 120.570 0.028 0.000 2.307 139 I HA 0.474 5.892 4.170 2.081 0.000 0.289 139 I C 0.015 176.145 176.117 0.021 0.000 1.021 139 I CA -0.847 60.467 61.300 0.022 0.000 1.224 139 I CB 0.843 38.856 38.000 0.022 0.000 1.376 139 I HN 0.319 nan 8.210 nan 0.000 0.470 140 V N 5.095 125.020 119.914 0.017 0.000 2.841 140 V HA 0.661 6.029 4.120 2.081 0.000 0.310 140 V C -2.490 173.611 176.094 0.012 0.000 1.090 140 V CA -2.033 60.276 62.300 0.015 0.000 0.930 140 V CB 1.531 33.364 31.823 0.016 0.000 1.014 140 V HN 0.439 nan 8.190 nan 0.000 0.425 141 P HA 0.210 nan 4.420 nan 0.000 0.272 141 P C -0.677 176.627 177.300 0.007 0.000 1.248 141 P CA 0.057 63.162 63.100 0.008 0.000 0.799 141 P CB 0.587 32.290 31.700 0.006 0.000 0.997 142 E N -0.100 120.103 120.200 0.005 0.000 2.914 142 E HA 0.199 5.798 4.350 2.081 0.000 0.246 142 E C -0.528 176.074 176.600 0.004 0.000 1.146 142 E CA -0.433 55.969 56.400 0.005 0.000 0.803 142 E CB 0.616 30.319 29.700 0.005 0.000 1.409 142 E HN 0.355 nan 8.360 nan 0.000 0.392 143 E N 0.000 120.202 120.200 0.003 0.000 2.725 143 E HA 0.000 5.599 4.350 2.081 0.000 0.291 143 E CA 0.000 56.401 56.400 0.002 0.000 0.976 143 E CB 0.000 29.701 29.700 0.002 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440