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 3i24_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFQLHPRLQQ DCIVLGNLPL CKVLLIKEDI GPWLILVPRI EELKEIHHMT DATA SEQUENCE DEQQIQFIKE SSAVAQLLED NFSPDKINIG ALGNLVPQLH IHHIARFTTD DATA SEQUENCE VAWPGPVWGN TTGVIRAQSS QTQLVDLLRD KLSNISGFKR LEH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.625 177.584 0.069 0.000 1.274 2 A CA 0.000 52.070 52.037 0.055 0.000 0.836 2 A CB 0.000 19.052 19.000 0.086 0.000 0.831 3 F N 2.143 122.092 119.950 -0.003 0.000 2.529 3 F HA 0.508 5.038 4.527 0.004 0.000 0.365 3 F C 0.279 176.078 175.800 -0.002 0.000 1.102 3 F CA 1.535 59.536 58.000 0.002 0.000 1.271 3 F CB 0.456 39.461 39.000 0.008 0.000 1.120 3 F HN 1.049 nan 8.300 nan 0.000 0.579 4 Q N 6.277 125.426 119.800 -1.086 0.000 2.271 4 Q HA 0.556 4.899 4.340 0.004 0.000 0.268 4 Q C -1.564 173.836 176.000 -1.000 0.000 1.021 4 Q CA -1.077 54.252 55.803 -0.791 0.000 0.802 4 Q CB 1.416 29.933 28.738 -0.368 0.000 1.282 4 Q HN 0.985 nan 8.270 nan 0.000 0.431 5 L N 2.927 123.757 121.223 -0.654 0.000 2.540 5 L HA 0.138 4.480 4.340 0.004 0.000 0.276 5 L C 0.690 177.452 176.870 -0.181 0.000 1.212 5 L CA 0.323 54.989 54.840 -0.289 0.000 0.893 5 L CB 0.365 42.407 42.059 -0.027 0.000 1.138 5 L HN 0.897 nan 8.230 nan 0.000 0.491 6 H N 7.091 126.051 119.070 -0.183 0.000 3.001 6 H HA 0.050 4.607 4.556 0.002 0.000 0.334 6 H C -1.901 173.361 175.328 -0.109 0.000 1.034 6 H CA 0.023 55.990 56.048 -0.136 0.000 1.420 6 H CB 0.959 30.655 29.762 -0.110 0.000 1.405 6 H HN 0.622 nan 8.280 nan 0.000 0.593 7 P HA -0.230 nan 4.420 nan 0.000 0.216 7 P C 1.730 179.069 177.300 0.066 0.000 1.150 7 P CA 2.042 65.088 63.100 -0.089 0.000 0.837 7 P CB 0.056 31.659 31.700 -0.163 0.000 0.786 8 R N -0.624 120.054 120.500 0.297 0.000 2.092 8 R HA 0.002 4.345 4.340 0.004 0.000 0.231 8 R C 2.341 178.665 176.300 0.041 0.000 1.119 8 R CA 1.508 57.704 56.100 0.159 0.000 0.970 8 R CB -1.563 28.821 30.300 0.139 0.000 0.864 8 R HN 0.304 nan 8.270 nan 0.000 0.440 9 L N -0.069 121.166 121.223 0.021 0.000 2.109 9 L HA -0.079 4.263 4.340 0.004 0.000 0.207 9 L C 2.454 179.308 176.870 -0.027 0.000 1.086 9 L CA 1.307 56.107 54.840 -0.067 0.000 0.760 9 L CB -0.455 41.532 42.059 -0.120 0.000 0.910 9 L HN 0.255 nan 8.230 nan 0.000 0.437 10 Q N -0.157 119.644 119.800 0.000 0.000 2.084 10 Q HA -0.213 4.129 4.340 0.004 0.000 0.202 10 Q C 2.296 178.290 176.000 -0.009 0.000 0.978 10 Q CA 1.513 57.314 55.803 -0.004 0.000 0.844 10 Q CB 0.057 28.788 28.738 -0.012 0.000 0.898 10 Q HN 0.343 nan 8.270 nan 0.000 0.426 11 Q N 0.060 119.854 119.800 -0.008 0.000 2.123 11 Q HA -0.091 4.251 4.340 0.004 0.000 0.199 11 Q C 1.148 177.133 176.000 -0.025 0.000 0.966 11 Q CA 1.333 57.129 55.803 -0.012 0.000 0.845 11 Q CB 0.026 28.762 28.738 -0.004 0.000 0.907 11 Q HN 0.516 nan 8.270 nan 0.000 0.439 12 D N -0.811 119.564 120.400 -0.040 0.000 2.348 12 D HA 0.034 4.676 4.640 0.004 0.000 0.211 12 D C 0.447 176.688 176.300 -0.098 0.000 0.998 12 D CA 0.205 54.161 54.000 -0.074 0.000 0.873 12 D CB 0.382 41.123 40.800 -0.098 0.000 0.925 12 D HN 0.134 nan 8.370 nan 0.000 0.524 13 C N -0.062 119.197 119.300 -0.068 0.000 3.108 13 C HA 0.602 5.064 4.460 0.004 0.000 0.321 13 C C 0.005 174.983 174.990 -0.020 0.000 1.357 13 C CA -0.998 57.984 59.018 -0.061 0.000 1.562 13 C CB 1.761 29.467 27.740 -0.056 0.000 2.003 13 C HN -0.003 nan 8.230 nan 0.000 0.460 14 I N 1.373 121.940 120.570 -0.005 0.000 2.378 14 I HA 0.341 4.513 4.170 0.004 0.000 0.291 14 I C -0.487 175.656 176.117 0.043 0.000 0.992 14 I CA -0.394 60.918 61.300 0.020 0.000 1.154 14 I CB 1.464 39.477 38.000 0.022 0.000 1.315 14 I HN 0.313 nan 8.210 nan 0.000 0.448 15 V N 7.277 127.225 119.914 0.056 0.000 2.470 15 V HA 0.096 4.219 4.120 0.004 0.000 0.276 15 V C 1.060 177.213 176.094 0.099 0.000 1.040 15 V CA 0.098 62.447 62.300 0.081 0.000 1.008 15 V CB 1.014 32.887 31.823 0.083 0.000 0.990 15 V HN 0.677 nan 8.190 nan 0.000 0.477 16 L N 4.133 125.441 121.223 0.142 0.000 2.168 16 L HA 0.469 4.811 4.340 0.004 0.000 0.203 16 L C 1.161 178.206 176.870 0.292 0.000 1.078 16 L CA 1.109 56.073 54.840 0.207 0.000 0.780 16 L CB -0.141 42.049 42.059 0.218 0.000 0.939 16 L HN 0.848 nan 8.230 nan 0.000 0.451 17 G N -1.209 107.743 108.800 0.254 0.000 2.317 17 G HA2 0.119 4.081 3.960 0.004 0.000 0.293 17 G HA3 0.119 4.081 3.960 0.004 0.000 0.293 17 G C -1.913 172.934 174.900 -0.087 0.000 1.287 17 G CA -0.734 44.336 45.100 -0.049 0.000 0.850 17 G HN -0.091 nan 8.290 nan 0.000 0.515 18 N N 0.214 118.684 118.700 -0.384 0.000 2.372 18 N HA 0.606 5.348 4.740 0.004 0.000 0.285 18 N C -0.088 175.320 175.510 -0.170 0.000 1.008 18 N CA -0.432 52.514 53.050 -0.174 0.000 0.880 18 N CB 2.009 40.420 38.487 -0.126 0.000 1.239 18 N HN 0.472 nan 8.380 nan 0.000 0.484 19 L N 2.612 123.873 121.223 0.064 0.000 2.469 19 L HA 0.364 4.707 4.340 0.004 0.000 0.253 19 L C -0.949 175.938 176.870 0.029 0.000 1.143 19 L CA -1.705 53.210 54.840 0.125 0.000 0.804 19 L CB 0.588 42.748 42.059 0.168 0.000 1.214 19 L HN 0.304 nan 8.230 nan 0.000 0.476 20 P HA -0.207 nan 4.420 nan 0.000 0.216 20 P C 1.035 178.331 177.300 -0.006 0.000 1.153 20 P CA 1.263 64.368 63.100 0.007 0.000 0.858 20 P CB 0.263 31.974 31.700 0.019 0.000 0.789 21 L N -2.533 118.696 121.223 0.009 0.000 2.433 21 L HA 0.228 4.570 4.340 0.004 0.000 0.200 21 L C 0.230 177.077 176.870 -0.038 0.000 1.059 21 L CA 1.051 55.885 54.840 -0.011 0.000 0.835 21 L CB -0.232 41.848 42.059 0.035 0.000 1.076 21 L HN -0.188 nan 8.230 nan 0.000 0.481 22 C N 1.642 120.955 119.300 0.022 0.000 2.350 22 C HA 0.408 4.871 4.460 0.004 0.000 0.348 22 C C 0.325 175.339 174.990 0.040 0.000 1.260 22 C CA -1.097 57.938 59.018 0.028 0.000 1.966 22 C CB 0.340 28.147 27.740 0.112 0.000 2.380 22 C HN 0.316 nan 8.230 nan 0.000 0.535 23 K N 2.026 122.440 120.400 0.024 0.000 2.270 23 K HA 0.485 4.807 4.320 0.004 0.000 0.276 23 K C -0.946 175.728 176.600 0.123 0.000 1.023 23 K CA -0.190 56.144 56.287 0.078 0.000 0.955 23 K CB 0.587 33.153 32.500 0.110 0.000 0.975 23 K HN 0.572 nan 8.250 nan 0.000 0.471 24 V N 6.356 126.371 119.914 0.169 0.000 2.370 24 V HA 0.368 4.490 4.120 0.004 0.000 0.283 24 V C -0.212 175.970 176.094 0.148 0.000 1.023 24 V CA -0.787 61.613 62.300 0.167 0.000 0.857 24 V CB 0.996 32.952 31.823 0.221 0.000 0.985 24 V HN 0.663 nan 8.190 nan 0.000 0.443 25 L N 5.024 126.316 121.223 0.115 0.000 2.333 25 L HA 0.690 5.032 4.340 0.004 0.000 0.269 25 L C -0.871 176.041 176.870 0.070 0.000 1.010 25 L CA -0.928 53.963 54.840 0.085 0.000 0.818 25 L CB 2.088 44.183 42.059 0.060 0.000 1.306 25 L HN 0.455 nan 8.230 nan 0.000 0.430 26 L N 2.535 123.781 121.223 0.038 0.000 2.325 26 L HA 0.496 4.838 4.340 0.004 0.000 0.281 26 L C -0.433 176.401 176.870 -0.060 0.000 1.004 26 L CA -0.212 54.639 54.840 0.018 0.000 0.823 26 L CB 1.114 43.191 42.059 0.031 0.000 1.236 26 L HN 0.323 nan 8.230 nan 0.000 0.415 27 I N 4.910 125.386 120.570 -0.157 0.000 2.618 27 I HA 0.024 4.197 4.170 0.004 0.000 0.284 27 I C 1.308 177.322 176.117 -0.171 0.000 1.146 27 I CA 0.323 61.423 61.300 -0.333 0.000 1.425 27 I CB 1.071 38.527 38.000 -0.907 0.000 1.383 27 I HN 0.789 nan 8.210 nan 0.000 0.562 28 K N 3.975 124.291 120.400 -0.141 0.000 2.283 28 K HA -0.063 4.259 4.320 0.004 0.000 0.202 28 K C 0.386 176.961 176.600 -0.042 0.000 1.048 28 K CA 0.476 56.723 56.287 -0.067 0.000 0.948 28 K CB 0.068 32.537 32.500 -0.052 0.000 0.742 28 K HN 0.572 nan 8.250 nan 0.000 0.458 29 E N 1.642 121.806 120.200 -0.059 0.000 2.442 29 E HA -0.099 4.253 4.350 0.004 0.000 0.262 29 E C -0.355 176.279 176.600 0.058 0.000 1.004 29 E CA 0.024 56.433 56.400 0.015 0.000 0.928 29 E CB 0.453 30.188 29.700 0.059 0.000 0.937 29 E HN 0.018 nan 8.360 nan 0.000 0.446 30 D N 3.618 124.051 120.400 0.056 0.000 2.688 30 D HA 0.199 4.842 4.640 0.004 0.000 0.228 30 D C -0.954 175.386 176.300 0.067 0.000 1.116 30 D CA 0.269 54.298 54.000 0.048 0.000 1.023 30 D CB -0.533 40.283 40.800 0.028 0.000 1.100 30 D HN 0.308 nan 8.370 nan 0.000 0.487 31 I N 0.194 120.828 120.570 0.108 0.000 2.908 31 I HA 0.575 4.747 4.170 0.004 0.000 0.300 31 I C 0.376 176.582 176.117 0.150 0.000 1.385 31 I CA 0.048 61.420 61.300 0.120 0.000 1.004 31 I CB 1.393 39.479 38.000 0.144 0.000 1.309 31 I HN 0.405 nan 8.210 nan 0.000 0.449 32 G N 5.507 114.380 108.800 0.122 0.000 2.785 32 G HA2 -0.112 3.850 3.960 0.004 0.000 0.218 32 G HA3 -0.112 3.850 3.960 0.004 0.000 0.218 32 G C -2.858 172.075 174.900 0.054 0.000 1.251 32 G CA -0.526 44.637 45.100 0.104 0.000 1.129 32 G HN 0.488 nan 8.290 nan 0.000 0.573 33 P HA 0.278 nan 4.420 nan 0.000 0.263 33 P C -0.819 176.531 177.300 0.084 0.000 1.175 33 P CA 0.474 63.480 63.100 -0.157 0.000 0.761 33 P CB 0.359 31.752 31.700 -0.513 0.000 0.794 34 W N 6.255 127.535 121.300 -0.034 0.000 2.336 34 W HA 0.430 5.097 4.660 0.012 0.000 0.315 34 W C -1.928 174.653 176.519 0.104 0.000 1.016 34 W CA -0.791 56.586 57.345 0.053 0.000 1.318 34 W CB 0.050 29.546 29.460 0.059 0.000 1.247 34 W HN 0.233 nan 8.180 nan 0.000 0.414 35 L N 6.891 128.428 121.223 0.522 0.000 2.334 35 L HA 0.634 4.976 4.340 0.004 0.000 0.270 35 L C -0.122 177.019 176.870 0.451 0.000 1.018 35 L CA -1.316 53.730 54.840 0.342 0.000 0.811 35 L CB 1.976 44.161 42.059 0.211 0.000 1.271 35 L HN 0.147 nan 8.230 nan 0.000 0.443 36 I N 1.994 122.731 120.570 0.277 0.000 2.569 36 I HA 0.305 4.478 4.170 0.004 0.000 0.290 36 I C -1.239 174.990 176.117 0.188 0.000 1.088 36 I CA -0.587 60.875 61.300 0.270 0.000 1.047 36 I CB 2.478 40.584 38.000 0.177 0.000 1.237 36 I HN 0.245 nan 8.210 nan 0.000 0.421 37 L N 7.042 128.395 121.223 0.217 0.000 2.295 37 L HA 0.525 4.867 4.340 0.004 0.000 0.285 37 L C -0.402 176.577 176.870 0.181 0.000 1.035 37 L CA -0.503 54.439 54.840 0.171 0.000 0.806 37 L CB 1.743 43.911 42.059 0.182 0.000 1.214 37 L HN 0.231 nan 8.230 nan 0.000 0.426 38 V N 4.994 124.988 119.914 0.133 0.000 2.349 38 V HA 0.366 4.489 4.120 0.004 0.000 0.284 38 V C -2.287 173.793 176.094 -0.024 0.000 1.014 38 V CA -1.783 60.584 62.300 0.111 0.000 0.826 38 V CB 1.467 33.406 31.823 0.192 0.000 1.009 38 V HN 0.584 nan 8.190 nan 0.000 0.431 39 P HA 0.128 nan 4.420 nan 0.000 0.263 39 P C 0.061 177.079 177.300 -0.471 0.000 1.195 39 P CA 0.122 63.126 63.100 -0.160 0.000 0.762 39 P CB 0.287 31.921 31.700 -0.110 0.000 0.799 40 R N 4.232 124.331 120.500 -0.667 0.000 4.556 40 R HA 0.288 4.630 4.340 0.004 0.000 0.197 40 R C 0.010 175.873 176.300 -0.727 0.000 1.791 40 R CA 0.058 55.316 56.100 -1.404 0.000 1.526 40 R CB -0.626 29.152 30.300 -0.869 0.000 1.410 40 R HN 0.513 nan 8.270 nan 0.000 0.826 41 I N 0.084 120.407 120.570 -0.412 0.000 2.619 41 I HA 0.186 4.359 4.170 0.004 0.000 0.292 41 I C 0.227 176.435 176.117 0.152 0.000 1.100 41 I CA -0.927 60.346 61.300 -0.046 0.000 1.043 41 I CB 2.644 40.616 38.000 -0.046 0.000 1.239 41 I HN 0.181 nan 8.210 nan 0.000 0.420 42 E N 4.362 124.677 120.200 0.192 0.000 2.391 42 E HA 0.145 4.498 4.350 0.004 0.000 0.255 42 E C -0.176 176.481 176.600 0.096 0.000 1.187 42 E CA -0.235 56.273 56.400 0.180 0.000 0.941 42 E CB 0.379 30.151 29.700 0.121 0.000 1.010 42 E HN 0.484 nan 8.360 nan 0.000 0.458 43 E N -1.141 119.104 120.200 0.074 0.000 3.496 43 E HA -0.235 4.117 4.350 0.004 0.000 0.300 43 E C -0.595 176.026 176.600 0.036 0.000 0.877 43 E CA 0.735 57.150 56.400 0.024 0.000 1.050 43 E CB -2.174 27.514 29.700 -0.020 0.000 1.532 43 E HN 0.375 nan 8.360 nan 0.000 0.447 44 L N 0.388 121.670 121.223 0.098 0.000 2.282 44 L HA 0.349 4.691 4.340 0.004 0.000 0.288 44 L C 1.499 178.462 176.870 0.154 0.000 1.033 44 L CA -0.278 54.649 54.840 0.146 0.000 0.807 44 L CB 1.141 43.242 42.059 0.070 0.000 1.209 44 L HN -0.091 nan 8.230 nan 0.000 0.423 45 K N 0.980 121.523 120.400 0.239 0.000 2.474 45 K HA 0.241 4.563 4.320 0.004 0.000 0.204 45 K C -0.172 176.296 176.600 -0.220 0.000 1.220 45 K CA -0.054 56.261 56.287 0.045 0.000 0.966 45 K CB 1.141 33.721 32.500 0.133 0.000 1.049 45 K HN 0.468 nan 8.250 nan 0.000 0.554 46 E N 0.424 120.265 120.200 -0.599 0.000 2.343 46 E HA 0.246 4.599 4.350 0.004 0.000 0.270 46 E C 0.771 177.003 176.600 -0.613 0.000 0.895 46 E CA -0.439 55.521 56.400 -0.733 0.000 0.767 46 E CB 1.905 30.922 29.700 -1.139 0.000 1.248 46 E HN -0.093 nan 8.360 nan 0.000 0.440 47 I N 0.709 121.033 120.570 -0.410 0.000 2.208 47 I HA -0.319 3.854 4.170 0.004 0.000 0.245 47 I C 2.002 177.999 176.117 -0.200 0.000 1.097 47 I CA 1.592 62.701 61.300 -0.319 0.000 1.363 47 I CB -0.401 37.450 38.000 -0.248 0.000 1.051 47 I HN 0.588 nan 8.210 nan 0.000 0.413 48 H N -1.166 117.816 119.070 -0.146 0.000 2.567 48 H HA -0.079 4.480 4.556 0.004 0.000 0.276 48 H C 1.761 177.127 175.328 0.063 0.000 1.016 48 H CA 1.099 57.122 56.048 -0.042 0.000 1.186 48 H CB -1.000 28.742 29.762 -0.034 0.000 1.351 48 H HN 0.479 nan 8.280 nan 0.000 0.605 49 H N -0.435 118.435 119.070 -0.334 0.000 2.502 49 H HA 0.115 4.673 4.556 0.004 0.000 0.283 49 H C 0.567 175.844 175.328 -0.085 0.000 1.015 49 H CA -0.053 55.871 56.048 -0.206 0.000 1.298 49 H CB 0.247 29.866 29.762 -0.239 0.000 1.411 49 H HN 0.322 nan 8.280 nan 0.000 0.556 50 M N 1.116 120.739 119.600 0.039 0.000 2.228 50 M HA 0.044 4.526 4.480 0.004 0.000 0.326 50 M C 0.888 177.216 176.300 0.046 0.000 1.122 50 M CA -0.235 55.079 55.300 0.023 0.000 1.161 50 M CB 1.081 33.674 32.600 -0.011 0.000 1.437 50 M HN 0.154 nan 8.290 nan 0.000 0.465 51 T N -2.464 112.113 114.554 0.040 0.000 2.766 51 T HA 0.057 4.409 4.350 0.004 0.000 0.295 51 T C 0.715 175.446 174.700 0.052 0.000 1.024 51 T CA -0.752 61.374 62.100 0.044 0.000 1.018 51 T CB 0.597 69.485 68.868 0.033 0.000 1.002 51 T HN 0.581 nan 8.240 nan 0.000 0.532 52 D N 0.542 120.972 120.400 0.051 0.000 2.123 52 D HA -0.113 4.529 4.640 0.004 0.000 0.196 52 D C 1.989 178.323 176.300 0.055 0.000 0.992 52 D CA 1.475 55.508 54.000 0.054 0.000 0.833 52 D CB -0.017 40.810 40.800 0.044 0.000 0.954 52 D HN 0.760 nan 8.370 nan 0.000 0.455 53 E N 0.474 120.702 120.200 0.046 0.000 2.106 53 E HA -0.165 4.188 4.350 0.004 0.000 0.192 53 E C 2.192 178.825 176.600 0.056 0.000 0.984 53 E CA 0.662 57.088 56.400 0.044 0.000 0.806 53 E CB -0.046 29.674 29.700 0.033 0.000 0.750 53 E HN 0.399 nan 8.360 nan 0.000 0.458 54 Q N 0.473 120.307 119.800 0.057 0.000 2.119 54 Q HA -0.158 4.184 4.340 0.004 0.000 0.201 54 Q C 2.144 178.217 176.000 0.120 0.000 0.972 54 Q CA 0.965 56.809 55.803 0.069 0.000 0.847 54 Q CB -0.002 28.762 28.738 0.043 0.000 0.903 54 Q HN 0.329 nan 8.270 nan 0.000 0.433 55 Q N 0.307 120.179 119.800 0.120 0.000 2.119 55 Q HA -0.123 4.219 4.340 0.004 0.000 0.201 55 Q C 2.051 178.177 176.000 0.209 0.000 0.972 55 Q CA 0.986 56.903 55.803 0.190 0.000 0.847 55 Q CB -0.012 28.810 28.738 0.140 0.000 0.903 55 Q HN 0.435 nan 8.270 nan 0.000 0.433 56 I N 0.343 120.986 120.570 0.122 0.000 2.252 56 I HA -0.274 3.898 4.170 0.004 0.000 0.245 56 I C 2.502 178.657 176.117 0.065 0.000 1.102 56 I CA 0.987 62.334 61.300 0.079 0.000 1.385 56 I CB -0.140 37.892 38.000 0.053 0.000 1.064 56 I HN 0.207 nan 8.210 nan 0.000 0.414 57 Q N 1.036 120.886 119.800 0.082 0.000 2.119 57 Q HA -0.239 4.103 4.340 0.004 0.000 0.201 57 Q C 2.022 178.071 176.000 0.081 0.000 0.972 57 Q CA 1.841 57.684 55.803 0.067 0.000 0.847 57 Q CB -0.501 28.278 28.738 0.068 0.000 0.903 57 Q HN 0.498 nan 8.270 nan 0.000 0.433 58 F N -0.107 119.856 119.950 0.022 0.000 2.075 58 F HA -0.146 4.383 4.527 0.003 0.000 0.297 58 F C 1.799 177.629 175.800 0.049 0.000 1.113 58 F CA 1.299 59.318 58.000 0.031 0.000 1.218 58 F CB -0.707 38.312 39.000 0.031 0.000 0.984 58 F HN 0.217 nan 8.300 nan 0.000 0.472 59 I N 1.024 121.339 120.570 -0.425 0.000 2.361 59 I HA -0.232 3.940 4.170 0.004 0.000 0.251 59 I C 2.178 178.114 176.117 -0.302 0.000 1.133 59 I CA 1.526 62.524 61.300 -0.504 0.000 1.413 59 I CB -0.694 37.220 38.000 -0.142 0.000 1.073 59 I HN 0.149 nan 8.210 nan 0.000 0.424 60 K N -0.053 120.248 120.400 -0.165 0.000 2.057 60 K HA -0.146 4.176 4.320 0.004 0.000 0.206 60 K C 1.991 178.526 176.600 -0.109 0.000 1.050 60 K CA 1.540 57.768 56.287 -0.097 0.000 0.935 60 K CB -0.169 32.306 32.500 -0.042 0.000 0.715 60 K HN 0.428 nan 8.250 nan 0.000 0.439 61 E N 0.470 120.592 120.200 -0.129 0.000 2.072 61 E HA -0.146 4.206 4.350 0.004 0.000 0.191 61 E C 2.125 178.630 176.600 -0.159 0.000 0.985 61 E CA 0.949 57.290 56.400 -0.098 0.000 0.801 61 E CB -0.013 29.668 29.700 -0.032 0.000 0.750 61 E HN 0.140 nan 8.360 nan 0.000 0.452 62 S N 0.434 115.961 115.700 -0.288 0.000 2.359 62 S HA -0.177 4.296 4.470 0.004 0.000 0.224 62 S C 2.163 176.739 174.600 -0.040 0.000 1.035 62 S CA 1.752 59.852 58.200 -0.168 0.000 1.018 62 S CB -0.150 62.853 63.200 -0.330 0.000 0.876 62 S HN 0.100 nan 8.310 nan 0.000 0.448 63 S N 1.192 116.841 115.700 -0.085 0.000 2.383 63 S HA 0.092 4.565 4.470 0.004 0.000 0.227 63 S C 2.192 176.779 174.600 -0.023 0.000 1.026 63 S CA 0.957 59.138 58.200 -0.031 0.000 0.981 63 S CB -0.617 62.555 63.200 -0.046 0.000 0.818 63 S HN 0.712 nan 8.310 nan 0.000 0.472 64 A N 0.961 123.754 122.820 -0.045 0.000 1.930 64 A HA -0.019 4.304 4.320 0.004 0.000 0.217 64 A C 2.283 179.844 177.584 -0.039 0.000 1.175 64 A CA 1.303 53.317 52.037 -0.038 0.000 0.627 64 A CB -0.716 18.260 19.000 -0.040 0.000 0.815 64 A HN 0.352 nan 8.150 nan 0.000 0.443 65 V N -0.319 119.558 119.914 -0.062 0.000 2.453 65 V HA -0.170 3.952 4.120 0.004 0.000 0.247 65 V C 3.009 179.115 176.094 0.021 0.000 1.048 65 V CA 1.694 63.954 62.300 -0.067 0.000 1.049 65 V CB -1.020 30.688 31.823 -0.192 0.000 0.672 65 V HN 0.598 nan 8.190 nan 0.000 0.457 66 A N -0.444 122.420 122.820 0.073 0.000 1.933 66 A HA -0.276 4.047 4.320 0.004 0.000 0.218 66 A C 2.162 179.789 177.584 0.072 0.000 1.175 66 A CA 2.040 54.152 52.037 0.124 0.000 0.628 66 A CB -0.495 18.587 19.000 0.137 0.000 0.814 66 A HN 0.515 nan 8.150 nan 0.000 0.444 67 Q N -0.254 119.568 119.800 0.036 0.000 2.119 67 Q HA -0.079 4.264 4.340 0.004 0.000 0.201 67 Q C 1.880 177.892 176.000 0.019 0.000 0.972 67 Q CA 1.655 57.470 55.803 0.019 0.000 0.847 67 Q CB -0.492 28.247 28.738 0.000 0.000 0.903 67 Q HN 0.671 nan 8.270 nan 0.000 0.433 68 L N -0.764 120.471 121.223 0.019 0.000 2.046 68 L HA -0.133 4.209 4.340 0.004 0.000 0.208 68 L C 1.935 178.855 176.870 0.084 0.000 1.077 68 L CA 1.113 55.962 54.840 0.015 0.000 0.747 68 L CB -0.160 41.896 42.059 -0.005 0.000 0.896 68 L HN 0.318 nan 8.230 nan 0.000 0.432 69 L N -0.191 121.129 121.223 0.162 0.000 2.046 69 L HA -0.240 4.103 4.340 0.004 0.000 0.208 69 L C 2.606 179.621 176.870 0.242 0.000 1.077 69 L CA 1.733 56.765 54.840 0.320 0.000 0.747 69 L CB -0.578 41.621 42.059 0.234 0.000 0.896 69 L HN 0.423 nan 8.230 nan 0.000 0.432 70 E N 0.257 120.525 120.200 0.112 0.000 2.051 70 E HA -0.246 4.107 4.350 0.004 0.000 0.192 70 E C 1.589 178.206 176.600 0.029 0.000 0.991 70 E CA 1.595 58.031 56.400 0.061 0.000 0.799 70 E CB 0.127 29.845 29.700 0.030 0.000 0.748 70 E HN 0.426 nan 8.360 nan 0.000 0.449 71 D N -0.041 120.356 120.400 -0.004 0.000 2.183 71 D HA -0.093 4.549 4.640 0.004 0.000 0.203 71 D C 1.235 177.460 176.300 -0.124 0.000 0.969 71 D CA 1.006 54.976 54.000 -0.050 0.000 0.842 71 D CB -0.244 40.524 40.800 -0.053 0.000 0.957 71 D HN 0.246 nan 8.370 nan 0.000 0.484 72 N N -1.168 117.395 118.700 -0.230 0.000 2.356 72 N HA 0.082 4.825 4.740 0.004 0.000 0.178 72 N C 0.525 175.557 175.510 -0.797 0.000 1.075 72 N CA 0.241 52.950 53.050 -0.568 0.000 0.889 72 N CB 0.300 38.279 38.487 -0.847 0.000 0.999 72 N HN 0.071 nan 8.380 nan 0.000 0.464 73 F N -0.481 119.518 119.950 0.081 0.000 2.767 73 F HA 0.349 4.878 4.527 0.004 0.000 0.323 73 F C 0.477 176.403 175.800 0.210 0.000 1.091 73 F CA -0.418 57.679 58.000 0.162 0.000 1.192 73 F CB 0.107 39.240 39.000 0.221 0.000 1.056 73 F HN -0.352 nan 8.300 nan 0.000 0.571 74 S N 2.023 117.845 115.700 0.202 0.000 3.447 74 S HA -0.139 4.333 4.470 0.004 0.000 0.371 74 S C -2.234 172.435 174.600 0.114 0.000 0.951 74 S CA -0.053 58.224 58.200 0.128 0.000 1.269 74 S CB -1.715 61.546 63.200 0.103 0.000 0.919 74 S HN 0.197 nan 8.310 nan 0.000 0.516 75 P HA 0.209 nan 4.420 nan 0.000 0.272 75 P C 0.537 177.590 177.300 -0.412 0.000 1.230 75 P CA -0.345 62.365 63.100 -0.651 0.000 0.788 75 P CB 0.642 31.967 31.700 -0.625 0.000 0.949 76 D N -0.202 119.870 120.400 -0.548 0.000 2.224 76 D HA -0.043 4.599 4.640 0.004 0.000 0.205 76 D C 0.656 176.862 176.300 -0.156 0.000 0.965 76 D CA 1.770 55.590 54.000 -0.299 0.000 0.852 76 D CB 0.262 40.794 40.800 -0.448 0.000 0.947 76 D HN 0.285 nan 8.370 nan 0.000 0.494 77 K N -0.460 119.842 120.400 -0.163 0.000 2.610 77 K HA 0.388 4.710 4.320 0.004 0.000 0.278 77 K C -1.946 174.612 176.600 -0.070 0.000 0.964 77 K CA -0.400 55.876 56.287 -0.020 0.000 0.859 77 K CB 1.431 34.033 32.500 0.170 0.000 1.434 77 K HN -0.232 nan 8.250 nan 0.000 0.410 78 I N 2.884 123.429 120.570 -0.042 0.000 2.460 78 I HA 0.453 4.625 4.170 0.004 0.000 0.298 78 I C -0.573 175.519 176.117 -0.042 0.000 0.989 78 I CA -1.051 60.223 61.300 -0.044 0.000 1.173 78 I CB 1.825 39.822 38.000 -0.006 0.000 1.338 78 I HN 0.464 nan 8.210 nan 0.000 0.456 79 N N 6.512 125.170 118.700 -0.069 0.000 2.314 79 N HA 0.629 5.371 4.740 0.004 0.000 0.294 79 N C -1.077 174.421 175.510 -0.020 0.000 1.029 79 N CA -0.379 52.630 53.050 -0.068 0.000 0.845 79 N CB 2.308 40.682 38.487 -0.189 0.000 1.321 79 N HN 0.387 nan 8.380 nan 0.000 0.481 80 I N 0.432 121.015 120.570 0.021 0.000 2.498 80 I HA 0.689 4.861 4.170 0.004 0.000 0.290 80 I C 0.224 176.410 176.117 0.115 0.000 1.032 80 I CA -0.809 60.475 61.300 -0.026 0.000 1.073 80 I CB 2.308 40.208 38.000 -0.166 0.000 1.251 80 I HN 0.478 nan 8.210 nan 0.000 0.426 81 G N 3.857 112.759 108.800 0.170 0.000 2.766 81 G HA2 0.680 4.642 3.960 0.004 0.000 0.297 81 G HA3 0.680 4.642 3.960 0.004 0.000 0.297 81 G C -1.711 173.182 174.900 -0.012 0.000 1.431 81 G CA -0.517 44.603 45.100 0.034 0.000 1.042 81 G HN 0.723 nan 8.290 nan 0.000 0.542 82 A N 2.239 124.980 122.820 -0.132 0.000 2.328 82 A HA 0.729 5.052 4.320 0.004 0.000 0.318 82 A C 0.430 177.856 177.584 -0.263 0.000 1.347 82 A CA -0.551 51.367 52.037 -0.199 0.000 0.842 82 A CB 0.206 19.102 19.000 -0.173 0.000 1.148 82 A HN 0.589 nan 8.150 nan 0.000 0.499 83 L N 2.356 123.382 121.223 -0.329 0.000 2.864 83 L HA 0.491 4.834 4.340 0.004 0.000 0.177 83 L C 1.729 178.464 176.870 -0.225 0.000 1.341 83 L CA 0.252 54.904 54.840 -0.314 0.000 0.892 83 L CB -0.610 41.175 42.059 -0.457 0.000 1.290 83 L HN 0.923 nan 8.230 nan 0.000 0.545 84 G N 1.359 110.050 108.800 -0.183 0.000 2.246 84 G HA2 -0.256 3.706 3.960 0.004 0.000 0.273 84 G HA3 -0.256 3.706 3.960 0.004 0.000 0.273 84 G C 0.468 175.357 174.900 -0.018 0.000 1.055 84 G CA 0.588 45.664 45.100 -0.040 0.000 0.851 84 G HN 0.368 nan 8.290 nan 0.000 0.500 85 N N -0.524 118.157 118.700 -0.032 0.000 2.309 85 N HA 0.013 4.756 4.740 0.004 0.000 0.182 85 N C 2.229 177.741 175.510 0.004 0.000 1.018 85 N CA 1.329 54.367 53.050 -0.020 0.000 0.876 85 N CB -0.064 38.405 38.487 -0.029 0.000 0.972 85 N HN 0.602 nan 8.380 nan 0.000 0.434 86 L N -0.434 120.800 121.223 0.018 0.000 2.537 86 L HA 0.213 4.555 4.340 0.004 0.000 0.224 86 L C 0.018 176.881 176.870 -0.011 0.000 1.065 86 L CA 0.185 55.036 54.840 0.018 0.000 0.860 86 L CB 0.662 42.739 42.059 0.030 0.000 1.086 86 L HN -0.192 nan 8.230 nan 0.000 0.482 87 V N 2.232 122.128 119.914 -0.029 0.000 2.293 87 V HA 0.192 4.314 4.120 0.004 0.000 0.275 87 V C -1.232 174.831 176.094 -0.051 0.000 1.021 87 V CA -1.019 61.169 62.300 -0.187 0.000 0.815 87 V CB 1.252 32.871 31.823 -0.340 0.000 1.025 87 V HN 0.007 nan 8.190 nan 0.000 0.448 88 P HA -0.192 nan 4.420 nan 0.000 0.218 88 P C 0.671 178.015 177.300 0.073 0.000 1.148 88 P CA 0.730 63.855 63.100 0.041 0.000 0.822 88 P CB 0.476 32.217 31.700 0.069 0.000 0.784 89 Q N 0.633 120.480 119.800 0.080 0.000 2.244 89 Q HA 0.072 4.414 4.340 0.004 0.000 0.278 89 Q C 0.041 176.166 176.000 0.208 0.000 1.093 89 Q CA -0.268 55.619 55.803 0.140 0.000 0.916 89 Q CB -0.107 28.720 28.738 0.148 0.000 1.159 89 Q HN 0.157 nan 8.270 nan 0.000 0.384 90 L N 7.295 128.600 121.223 0.137 0.000 2.628 90 L HA -0.044 4.299 4.340 0.004 0.000 0.274 90 L C -0.530 176.421 176.870 0.136 0.000 1.209 90 L CA 0.654 55.527 54.840 0.054 0.000 0.930 90 L CB -0.172 41.860 42.059 -0.044 0.000 1.183 90 L HN 0.820 nan 8.230 nan 0.000 0.492 91 H N 3.832 122.856 119.070 -0.076 0.000 2.974 91 H HA 0.430 4.990 4.556 0.006 0.000 0.366 91 H C -1.488 173.781 175.328 -0.100 0.000 1.155 91 H CA -1.168 54.839 56.048 -0.069 0.000 1.186 91 H CB 1.293 31.008 29.762 -0.078 0.000 1.799 91 H HN 0.383 nan 8.280 nan 0.000 0.541 92 I N 3.062 123.650 120.570 0.029 0.000 2.382 92 I HA 0.175 4.347 4.170 0.004 0.000 0.286 92 I C -0.092 176.187 176.117 0.269 0.000 1.002 92 I CA -0.324 61.033 61.300 0.096 0.000 1.135 92 I CB 0.895 39.099 38.000 0.340 0.000 1.288 92 I HN 0.538 nan 8.210 nan 0.000 0.448 93 H N 5.029 124.301 119.070 0.337 0.000 2.764 93 H HA 0.368 4.925 4.556 0.002 0.000 0.341 93 H C -0.802 174.704 175.328 0.296 0.000 1.072 93 H CA 0.340 56.697 56.048 0.515 0.000 1.444 93 H CB 0.297 30.464 29.762 0.675 0.000 1.458 93 H HN 0.456 nan 8.280 nan 0.000 0.572 94 H N 2.593 121.908 119.070 0.408 0.000 2.970 94 H HA 0.368 4.926 4.556 0.003 0.000 0.315 94 H C -0.661 174.774 175.328 0.180 0.000 0.992 94 H CA -0.377 55.813 56.048 0.237 0.000 1.363 94 H CB 0.395 30.271 29.762 0.191 0.000 1.532 94 H HN 0.470 nan 8.280 nan 0.000 0.514 95 I N 1.674 122.296 120.570 0.086 0.000 2.465 95 I HA 0.542 4.715 4.170 0.004 0.000 0.291 95 I C 0.032 176.101 176.117 -0.080 0.000 1.014 95 I CA -1.237 60.025 61.300 -0.062 0.000 1.093 95 I CB 2.028 39.779 38.000 -0.416 0.000 1.267 95 I HN 0.560 nan 8.210 nan 0.000 0.431 96 A N 6.899 129.684 122.820 -0.059 0.000 2.354 96 A HA 0.611 4.934 4.320 0.004 0.000 0.281 96 A C -0.171 177.281 177.584 -0.220 0.000 1.174 96 A CA -0.455 51.502 52.037 -0.133 0.000 0.828 96 A CB 0.137 19.104 19.000 -0.056 0.000 1.099 96 A HN 0.592 nan 8.150 nan 0.000 0.516 97 R N 1.247 121.541 120.500 -0.343 0.000 2.604 97 R HA 0.705 5.047 4.340 0.004 0.000 0.287 97 R C -1.539 174.379 176.300 -0.637 0.000 0.970 97 R CA -0.439 55.522 56.100 -0.232 0.000 0.946 97 R CB 1.030 31.379 30.300 0.081 0.000 1.127 97 R HN 0.611 nan 8.270 nan 0.000 0.473 98 F N -1.033 118.841 119.950 -0.128 0.000 2.578 98 F HA 0.177 4.706 4.527 0.003 0.000 0.311 98 F C 1.633 177.039 175.800 -0.657 0.000 1.094 98 F CA -0.749 57.042 58.000 -0.348 0.000 0.923 98 F CB 1.999 40.883 39.000 -0.194 0.000 1.230 98 F HN 0.590 nan 8.300 nan 0.000 0.450 99 T N -3.819 110.195 114.554 -0.900 0.000 2.897 99 T HA -0.174 4.179 4.350 0.004 0.000 0.271 99 T C 1.418 175.835 174.700 -0.472 0.000 1.084 99 T CA 1.831 63.144 62.100 -1.312 0.000 1.123 99 T CB -0.667 67.683 68.868 -0.864 0.000 0.865 99 T HN 0.728 nan 8.240 nan 0.000 0.496 100 T N -0.188 114.248 114.554 -0.197 0.000 3.086 100 T HA 0.156 4.509 4.350 0.004 0.000 0.250 100 T C 0.323 175.028 174.700 0.009 0.000 1.074 100 T CA -0.128 61.933 62.100 -0.066 0.000 0.988 100 T CB -0.526 68.299 68.868 -0.073 0.000 0.988 100 T HN 0.673 nan 8.240 nan 0.000 0.530 101 D N 1.787 122.228 120.400 0.069 0.000 2.357 101 D HA 0.149 4.791 4.640 0.004 0.000 0.242 101 D C 1.681 178.044 176.300 0.105 0.000 1.153 101 D CA -0.267 53.792 54.000 0.098 0.000 0.918 101 D CB 1.070 41.957 40.800 0.145 0.000 1.181 101 D HN 0.069 nan 8.370 nan 0.000 0.435 102 V N -1.127 118.827 119.914 0.067 0.000 2.828 102 V HA -0.112 4.010 4.120 0.004 0.000 0.260 102 V C 1.693 177.820 176.094 0.055 0.000 1.101 102 V CA 1.782 64.116 62.300 0.056 0.000 1.123 102 V CB -1.277 30.568 31.823 0.038 0.000 0.704 102 V HN 0.678 nan 8.190 nan 0.000 0.493 103 A N -1.663 121.190 122.820 0.055 0.000 2.252 103 A HA 0.198 4.521 4.320 0.004 0.000 0.213 103 A C 1.044 178.650 177.584 0.035 0.000 1.188 103 A CA -0.369 51.673 52.037 0.008 0.000 0.863 103 A CB -0.318 18.633 19.000 -0.082 0.000 0.893 103 A HN 0.719 nan 8.150 nan 0.000 0.495 104 W N 2.738 123.997 121.300 -0.068 0.000 2.257 104 W HA 0.122 4.783 4.660 0.003 0.000 0.337 104 W C -1.865 174.628 176.519 -0.044 0.000 1.321 104 W CA -0.374 56.934 57.345 -0.060 0.000 1.267 104 W CB 0.762 30.201 29.460 -0.035 0.000 1.187 104 W HN 0.205 nan 8.180 nan 0.000 0.565 105 P HA 0.118 nan 4.420 nan 0.000 0.262 105 P C 0.597 177.484 177.300 -0.688 0.000 1.304 105 P CA 0.096 62.447 63.100 -1.248 0.000 0.859 105 P CB 0.355 31.384 31.700 -1.117 0.000 1.310 106 G N 2.489 111.071 108.800 -0.362 0.000 2.588 106 G HA2 0.351 4.313 3.960 0.004 0.000 0.278 106 G HA3 0.351 4.313 3.960 0.004 0.000 0.278 106 G C -2.396 172.347 174.900 -0.262 0.000 1.307 106 G CA -1.017 43.931 45.100 -0.254 0.000 1.016 106 G HN 0.060 nan 8.290 nan 0.000 0.503 107 P HA 0.132 nan 4.420 nan 0.000 0.274 107 P C 0.889 177.956 177.300 -0.388 0.000 1.231 107 P CA -0.406 62.521 63.100 -0.288 0.000 0.790 107 P CB 1.699 33.393 31.700 -0.011 0.000 0.951 108 V N 0.054 119.504 119.914 -0.772 0.000 2.379 108 V HA -0.095 4.027 4.120 0.004 0.000 0.245 108 V C 1.066 176.845 176.094 -0.525 0.000 1.044 108 V CA 0.802 62.665 62.300 -0.729 0.000 1.036 108 V CB -0.930 30.202 31.823 -1.151 0.000 0.664 108 V HN 0.566 nan 8.190 nan 0.000 0.453 109 W N 0.832 121.977 121.300 -0.258 0.000 2.520 109 W HA 0.318 4.979 4.660 0.002 0.000 0.337 109 W C 1.436 177.933 176.519 -0.037 0.000 1.406 109 W CA 1.019 58.292 57.345 -0.120 0.000 1.318 109 W CB -1.141 28.230 29.460 -0.148 0.000 1.338 109 W HN 0.474 nan 8.180 nan 0.000 0.570 110 G N 2.973 111.897 108.800 0.206 0.000 2.184 110 G HA2 -0.329 3.633 3.960 0.004 0.000 0.264 110 G HA3 -0.329 3.633 3.960 0.004 0.000 0.264 110 G C 0.550 175.496 174.900 0.077 0.000 0.975 110 G CA 0.295 45.476 45.100 0.135 0.000 0.642 110 G HN 0.515 nan 8.290 nan 0.000 0.536 111 N N 0.668 119.394 118.700 0.042 0.000 2.351 111 N HA 0.192 4.934 4.740 0.004 0.000 0.254 111 N C 0.784 176.305 175.510 0.017 0.000 1.241 111 N CA 0.806 53.864 53.050 0.013 0.000 0.883 111 N CB 0.933 39.404 38.487 -0.027 0.000 1.202 111 N HN 0.761 nan 8.380 nan 0.000 0.512 112 T N -2.712 111.874 114.554 0.053 0.000 2.923 112 T HA 0.262 4.615 4.350 0.004 0.000 0.281 112 T C 1.476 176.215 174.700 0.065 0.000 0.995 112 T CA -0.373 61.768 62.100 0.068 0.000 0.985 112 T CB 1.504 70.451 68.868 0.131 0.000 1.114 112 T HN 0.064 nan 8.240 nan 0.000 0.548 113 T N -3.356 111.235 114.554 0.061 0.000 3.100 113 T HA 0.372 4.724 4.350 0.004 0.000 0.253 113 T C 1.843 176.574 174.700 0.052 0.000 1.118 113 T CA 0.655 62.784 62.100 0.048 0.000 1.058 113 T CB -0.740 68.151 68.868 0.038 0.000 0.953 113 T HN 1.771 nan 8.240 nan 0.000 0.515 114 G N 0.920 109.760 108.800 0.068 0.000 2.234 114 G HA2 -0.273 3.689 3.960 0.004 0.000 0.260 114 G HA3 -0.273 3.689 3.960 0.004 0.000 0.260 114 G C 0.164 175.091 174.900 0.045 0.000 0.987 114 G CA 0.056 45.193 45.100 0.061 0.000 0.625 114 G HN 0.725 nan 8.290 nan 0.000 0.532 115 V N 3.101 123.040 119.914 0.042 0.000 2.585 115 V HA 0.263 4.386 4.120 0.004 0.000 0.296 115 V C 1.289 177.400 176.094 0.029 0.000 1.035 115 V CA -0.369 61.949 62.300 0.030 0.000 1.084 115 V CB 0.934 32.773 31.823 0.027 0.000 0.953 115 V HN 0.272 nan 8.190 nan 0.000 0.483 116 I N 4.459 125.040 120.570 0.018 0.000 2.581 116 I HA 0.263 4.436 4.170 0.004 0.000 0.288 116 I C 0.807 176.931 176.117 0.013 0.000 1.047 116 I CA -0.120 61.187 61.300 0.011 0.000 1.374 116 I CB 0.481 38.483 38.000 0.004 0.000 1.423 116 I HN 0.698 nan 8.210 nan 0.000 0.549 117 R N 3.368 123.875 120.500 0.011 0.000 2.679 117 R HA 0.255 4.598 4.340 0.004 0.000 0.268 117 R C -0.020 176.285 176.300 0.009 0.000 1.044 117 R CA -0.330 55.777 56.100 0.011 0.000 1.105 117 R CB 0.512 30.819 30.300 0.011 0.000 0.989 117 R HN 0.790 nan 8.270 nan 0.000 0.447 118 A N 3.051 125.875 122.820 0.008 0.000 2.561 118 A HA -0.088 4.234 4.320 0.004 0.000 0.234 118 A C 0.977 178.566 177.584 0.009 0.000 1.055 118 A CA -0.026 52.016 52.037 0.007 0.000 0.756 118 A CB 0.482 19.485 19.000 0.006 0.000 0.986 118 A HN 0.985 nan 8.150 nan 0.000 0.505 119 Q N 2.177 121.982 119.800 0.008 0.000 2.014 119 Q HA -0.222 4.121 4.340 0.004 0.000 0.207 119 Q C 2.334 178.341 176.000 0.011 0.000 0.993 119 Q CA 3.260 59.069 55.803 0.009 0.000 0.850 119 Q CB -0.430 28.313 28.738 0.008 0.000 0.916 119 Q HN 1.043 nan 8.270 nan 0.000 0.417 120 S N -1.307 114.399 115.700 0.010 0.000 2.399 120 S HA -0.148 4.325 4.470 0.004 0.000 0.231 120 S C 2.134 176.744 174.600 0.015 0.000 1.022 120 S CA 1.341 59.548 58.200 0.012 0.000 0.983 120 S CB -0.692 62.514 63.200 0.009 0.000 0.803 120 S HN 0.351 nan 8.310 nan 0.000 0.480 121 S N 0.876 116.585 115.700 0.015 0.000 2.387 121 S HA -0.099 4.373 4.470 0.004 0.000 0.226 121 S C 2.121 176.736 174.600 0.025 0.000 1.026 121 S CA 1.264 59.476 58.200 0.020 0.000 0.972 121 S CB -0.515 62.694 63.200 0.014 0.000 0.814 121 S HN 0.570 nan 8.310 nan 0.000 0.477 122 Q N 0.715 120.527 119.800 0.020 0.000 2.046 122 Q HA -0.037 4.305 4.340 0.004 0.000 0.200 122 Q C 2.119 178.135 176.000 0.027 0.000 0.975 122 Q CA 2.337 58.153 55.803 0.022 0.000 0.836 122 Q CB -0.906 27.841 28.738 0.015 0.000 0.896 122 Q HN 0.535 nan 8.270 nan 0.000 0.428 123 T N 0.423 114.991 114.554 0.024 0.000 2.746 123 T HA -0.172 4.180 4.350 0.004 0.000 0.267 123 T C 1.652 176.371 174.700 0.032 0.000 1.039 123 T CA 1.514 63.629 62.100 0.025 0.000 1.142 123 T CB -0.171 68.708 68.868 0.019 0.000 0.866 123 T HN 0.381 nan 8.240 nan 0.000 0.444 124 Q N 0.049 119.869 119.800 0.033 0.000 2.050 124 Q HA -0.046 4.297 4.340 0.004 0.000 0.202 124 Q C 2.335 178.370 176.000 0.059 0.000 0.980 124 Q CA 1.098 56.925 55.803 0.040 0.000 0.840 124 Q CB -0.307 28.453 28.738 0.037 0.000 0.898 124 Q HN 0.308 nan 8.270 nan 0.000 0.424 125 L N 0.009 121.274 121.223 0.069 0.000 2.056 125 L HA -0.124 4.218 4.340 0.004 0.000 0.207 125 L C 2.072 178.998 176.870 0.094 0.000 1.078 125 L CA 1.382 56.283 54.840 0.102 0.000 0.749 125 L CB -0.457 41.652 42.059 0.082 0.000 0.901 125 L HN -0.008 nan 8.230 nan 0.000 0.433 126 V N 0.052 120.005 119.914 0.066 0.000 2.343 126 V HA -0.288 3.834 4.120 0.004 0.000 0.247 126 V C 2.272 178.404 176.094 0.063 0.000 1.051 126 V CA 2.012 64.349 62.300 0.063 0.000 1.036 126 V CB -0.783 31.069 31.823 0.048 0.000 0.654 126 V HN 0.461 nan 8.190 nan 0.000 0.451 127 D N -0.243 120.189 120.400 0.053 0.000 2.117 127 D HA -0.136 4.506 4.640 0.004 0.000 0.198 127 D C 1.954 178.281 176.300 0.045 0.000 0.982 127 D CA 1.109 55.136 54.000 0.045 0.000 0.828 127 D CB -0.291 40.529 40.800 0.034 0.000 0.967 127 D HN 0.367 nan 8.370 nan 0.000 0.464 128 L N 0.630 121.886 121.223 0.054 0.000 2.017 128 L HA -0.103 4.240 4.340 0.004 0.000 0.208 128 L C 2.159 179.057 176.870 0.046 0.000 1.073 128 L CA 1.405 56.273 54.840 0.047 0.000 0.745 128 L CB -0.576 41.526 42.059 0.071 0.000 0.894 128 L HN -0.010 nan 8.230 nan 0.000 0.432 129 L N -0.792 120.479 121.223 0.081 0.000 2.046 129 L HA -0.207 4.136 4.340 0.004 0.000 0.208 129 L C 2.812 179.669 176.870 -0.023 0.000 1.077 129 L CA 1.413 56.287 54.840 0.057 0.000 0.747 129 L CB -0.512 41.602 42.059 0.091 0.000 0.896 129 L HN 0.248 nan 8.230 nan 0.000 0.432 130 R N -0.216 120.303 120.500 0.031 0.000 2.096 130 R HA -0.166 4.176 4.340 0.004 0.000 0.235 130 R C 1.899 178.223 176.300 0.040 0.000 1.127 130 R CA 1.528 57.673 56.100 0.076 0.000 0.968 130 R CB -0.335 30.050 30.300 0.142 0.000 0.861 130 R HN 0.358 nan 8.270 nan 0.000 0.440 131 D N 0.322 120.735 120.400 0.021 0.000 2.097 131 D HA -0.112 4.530 4.640 0.004 0.000 0.197 131 D C 1.807 178.086 176.300 -0.035 0.000 0.984 131 D CA 1.111 55.117 54.000 0.011 0.000 0.826 131 D CB 0.041 40.845 40.800 0.007 0.000 0.973 131 D HN -0.019 nan 8.370 nan 0.000 0.460 132 K N 0.392 120.751 120.400 -0.068 0.000 2.097 132 K HA 0.016 4.338 4.320 0.004 0.000 0.205 132 K C 2.340 178.833 176.600 -0.178 0.000 1.050 132 K CA 0.219 56.447 56.287 -0.098 0.000 0.938 132 K CB -0.535 31.912 32.500 -0.088 0.000 0.718 132 K HN 0.248 nan 8.250 nan 0.000 0.442 133 L N 1.129 122.152 121.223 -0.335 0.000 2.201 133 L HA -0.114 4.228 4.340 0.004 0.000 0.212 133 L C 2.040 178.561 176.870 -0.583 0.000 1.105 133 L CA 0.802 55.216 54.840 -0.709 0.000 0.775 133 L CB -0.307 40.869 42.059 -1.472 0.000 0.913 133 L HN 0.028 nan 8.230 nan 0.000 0.440 134 S N -0.138 115.445 115.700 -0.196 0.000 2.507 134 S HA -0.076 4.396 4.470 0.004 0.000 0.235 134 S C 1.481 176.125 174.600 0.073 0.000 0.988 134 S CA 0.637 58.931 58.200 0.155 0.000 0.944 134 S CB -0.274 63.034 63.200 0.180 0.000 0.762 134 S HN 0.473 nan 8.310 nan 0.000 0.526 135 N N 0.965 119.657 118.700 -0.013 0.000 2.463 135 N HA 0.164 4.906 4.740 0.004 0.000 0.181 135 N C 0.220 175.731 175.510 0.002 0.000 1.078 135 N CA 0.310 53.357 53.050 -0.004 0.000 0.902 135 N CB 0.078 38.548 38.487 -0.028 0.000 0.970 135 N HN 0.422 nan 8.380 nan 0.000 0.451 136 I N 0.747 121.315 120.570 -0.003 0.000 2.428 136 I HA 0.010 4.182 4.170 0.004 0.000 0.289 136 I C 0.863 177.027 176.117 0.078 0.000 1.019 136 I CA -0.375 60.936 61.300 0.018 0.000 1.351 136 I CB 1.053 39.045 38.000 -0.013 0.000 1.412 136 I HN -0.113 nan 8.210 nan 0.000 0.513 137 S N 4.608 120.341 115.700 0.054 0.000 2.575 137 S HA 0.194 4.666 4.470 0.004 0.000 0.295 137 S C 1.147 175.795 174.600 0.080 0.000 1.267 137 S CA 0.747 58.982 58.200 0.058 0.000 1.074 137 S CB -0.108 63.113 63.200 0.035 0.000 0.829 137 S HN 1.080 nan 8.310 nan 0.000 0.497 138 G N 3.951 112.798 108.800 0.079 0.000 2.179 138 G HA2 -0.277 3.685 3.960 0.004 0.000 0.260 138 G HA3 -0.277 3.685 3.960 0.004 0.000 0.260 138 G C 0.039 174.992 174.900 0.088 0.000 0.977 138 G CA 0.191 45.330 45.100 0.066 0.000 0.641 138 G HN 0.835 nan 8.290 nan 0.000 0.533 139 F N 2.123 122.075 119.950 0.004 0.000 2.495 139 F HA 0.596 5.124 4.527 0.001 0.000 0.365 139 F C 0.280 176.086 175.800 0.009 0.000 1.090 139 F CA -0.369 57.635 58.000 0.006 0.000 1.235 139 F CB 0.717 39.721 39.000 0.006 0.000 1.119 139 F HN -0.130 nan 8.300 nan 0.000 0.562 140 K N 6.763 126.639 120.400 -0.873 0.000 2.535 140 K HA 0.215 4.538 4.320 0.004 0.000 0.253 140 K C -0.650 175.423 176.600 -0.878 0.000 0.953 140 K CA -0.740 55.194 56.287 -0.590 0.000 0.863 140 K CB 1.664 33.984 32.500 -0.299 0.000 1.111 140 K HN 0.794 nan 8.250 nan 0.000 0.431 141 R N 2.075 122.263 120.500 -0.520 0.000 2.643 141 R HA 0.366 4.708 4.340 0.004 0.000 0.270 141 R C -0.475 175.728 176.300 -0.161 0.000 1.061 141 R CA -0.169 55.795 56.100 -0.227 0.000 1.107 141 R CB 0.302 30.658 30.300 0.092 0.000 0.999 141 R HN 0.386 nan 8.270 nan 0.000 0.460 142 L N 2.378 123.551 121.223 -0.083 0.000 2.404 142 L HA 0.259 4.602 4.340 0.004 0.000 0.272 142 L C 0.130 176.940 176.870 -0.100 0.000 0.980 142 L CA -0.343 54.452 54.840 -0.076 0.000 0.836 142 L CB 2.127 44.202 42.059 0.027 0.000 1.238 142 L HN 0.879 nan 8.230 nan 0.000 0.408 143 E N 1.079 121.111 120.200 -0.279 0.000 2.481 143 E HA 0.107 4.459 4.350 0.004 0.000 0.198 143 E C 0.178 176.658 176.600 -0.200 0.000 1.027 143 E CA -0.312 55.968 56.400 -0.200 0.000 0.900 143 E CB 0.473 30.070 29.700 -0.173 0.000 0.993 143 E HN 0.539 nan 8.360 nan 0.000 0.482 144 H N 0.000 119.079 119.070 0.014 0.000 2.539 144 H HA 0.000 4.556 4.556 0.001 0.000 0.296 144 H CA 0.000 56.054 56.048 0.010 0.000 1.023 144 H CB 0.000 29.765 29.762 0.006 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496