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 2c2v_1_K DATA FIRST_RESID 3 DATA SEQUENCE AGSAGLPRRI IKETQRLLAE PVPGIKAEPD ESNARYFHVV IAGPQDSPFE DATA SEQUENCE GGTFKLELFL PEEYPMAAPK VRFMTKIYHP NVDKLGRICL DILKDKWSPA DATA SEQUENCE LQIRTVLLSI QALLSAPNPD DPXXNDVAEQ WKTNEAQAIE TARAWTRLYA DATA SEQUENCE MNNI 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.588 177.584 0.006 0.000 1.274 3 A CA 0.000 52.039 52.037 0.004 0.000 0.836 3 A CB 0.000 19.003 19.000 0.005 0.000 0.831 4 G N -0.778 108.025 108.800 0.006 0.000 2.451 4 G HA2 0.800 4.760 3.960 -0.000 0.000 0.292 4 G HA3 0.800 4.760 3.960 -0.000 0.000 0.292 4 G C -0.319 174.587 174.900 0.011 0.000 1.427 4 G CA 0.672 45.778 45.100 0.010 0.000 0.792 4 G HN 1.534 nan 8.290 nan 0.000 0.498 5 S N -1.859 113.850 115.700 0.016 0.000 7.170 5 S HA 0.431 4.900 4.470 -0.000 0.000 0.067 5 S C 0.432 175.048 174.600 0.026 0.000 1.517 5 S CA 1.106 59.316 58.200 0.018 0.000 0.948 5 S CB -0.961 62.247 63.200 0.014 0.000 1.118 5 S HN 2.276 nan 8.310 nan 0.000 0.546 6 A N 1.032 123.867 122.820 0.025 0.000 2.505 6 A HA 0.524 4.844 4.320 -0.000 0.000 0.271 6 A C 0.804 178.403 177.584 0.025 0.000 1.112 6 A CA 0.970 53.023 52.037 0.027 0.000 0.781 6 A CB -1.063 17.952 19.000 0.024 0.000 1.059 6 A HN 1.442 nan 8.150 nan 0.000 0.508 7 G N 1.408 110.225 108.800 0.028 0.000 5.310 7 G HA2 0.469 4.429 3.960 -0.000 0.000 0.203 7 G HA3 0.469 4.429 3.960 -0.000 0.000 0.203 7 G C -0.610 174.307 174.900 0.028 0.000 0.800 7 G CA 0.430 45.545 45.100 0.025 0.000 0.754 7 G HN 1.776 nan 8.290 nan 0.000 0.308 8 L N -0.693 120.549 121.223 0.031 0.000 4.057 8 L HA 0.409 4.749 4.340 -0.000 0.000 0.264 8 L C -2.807 174.089 176.870 0.042 0.000 1.024 8 L CA -0.923 53.942 54.840 0.041 0.000 1.268 8 L CB 0.946 43.034 42.059 0.047 0.000 2.019 8 L HN -0.072 nan 8.230 nan 0.000 0.637 9 P HA 0.035 nan 4.420 nan 0.000 0.259 9 P C 0.254 177.581 177.300 0.045 0.000 1.155 9 P CA 0.077 63.203 63.100 0.042 0.000 0.759 9 P CB 0.506 32.237 31.700 0.053 0.000 0.753 10 R N 3.724 124.242 120.500 0.030 0.000 2.193 10 R HA -0.139 4.200 4.340 -0.000 0.000 0.229 10 R C 2.030 178.351 176.300 0.034 0.000 1.110 10 R CA 1.308 57.425 56.100 0.028 0.000 0.988 10 R CB -0.096 30.213 30.300 0.016 0.000 0.871 10 R HN 0.467 nan 8.270 nan 0.000 0.458 11 R N 0.394 120.912 120.500 0.031 0.000 2.075 11 R HA -0.087 4.252 4.340 -0.000 0.000 0.230 11 R C 2.350 178.693 176.300 0.072 0.000 1.140 11 R CA 1.573 57.691 56.100 0.030 0.000 0.928 11 R CB -0.427 29.873 30.300 -0.001 0.000 0.834 11 R HN 0.103 nan 8.270 nan 0.000 0.429 12 I N 1.067 121.703 120.570 0.109 0.000 2.145 12 I HA -0.369 3.801 4.170 -0.000 0.000 0.244 12 I C 2.319 178.513 176.117 0.127 0.000 1.075 12 I CA 1.642 63.033 61.300 0.150 0.000 1.332 12 I CB -0.277 37.820 38.000 0.162 0.000 1.033 12 I HN 0.317 nan 8.210 nan 0.000 0.410 13 I N 0.253 120.879 120.570 0.093 0.000 2.208 13 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 13 I C 2.565 178.731 176.117 0.081 0.000 1.097 13 I CA 1.494 62.844 61.300 0.084 0.000 1.363 13 I CB -0.480 37.554 38.000 0.058 0.000 1.051 13 I HN 0.217 nan 8.210 nan 0.000 0.413 14 K N 1.139 121.579 120.400 0.066 0.000 2.155 14 K HA -0.167 4.153 4.320 -0.000 0.000 0.203 14 K C 2.001 178.637 176.600 0.060 0.000 1.052 14 K CA 1.246 57.564 56.287 0.052 0.000 0.948 14 K CB 0.118 32.638 32.500 0.034 0.000 0.728 14 K HN 0.473 nan 8.250 nan 0.000 0.448 15 E N -0.603 119.642 120.200 0.075 0.000 2.072 15 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 15 E C 1.657 178.314 176.600 0.094 0.000 0.982 15 E CA 1.513 57.955 56.400 0.069 0.000 0.803 15 E CB -0.321 29.410 29.700 0.052 0.000 0.755 15 E HN 0.158 nan 8.360 nan 0.000 0.453 16 T N 1.359 116.004 114.554 0.151 0.000 2.643 16 T HA -0.219 4.131 4.350 -0.000 0.000 0.264 16 T C 1.963 176.745 174.700 0.137 0.000 1.045 16 T CA 1.405 63.637 62.100 0.221 0.000 1.155 16 T CB -0.421 68.591 68.868 0.240 0.000 0.863 16 T HN 0.160 nan 8.240 nan 0.000 0.420 17 Q N 0.430 120.291 119.800 0.103 0.000 2.142 17 Q HA -0.229 4.111 4.340 -0.000 0.000 0.213 17 Q C 2.699 178.735 176.000 0.061 0.000 1.004 17 Q CA 1.680 57.525 55.803 0.070 0.000 0.883 17 Q CB -0.140 28.632 28.738 0.056 0.000 0.939 17 Q HN 0.421 nan 8.270 nan 0.000 0.413 18 R N -0.102 120.434 120.500 0.059 0.000 2.062 18 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 18 R C 2.452 178.781 176.300 0.049 0.000 1.125 18 R CA 0.529 56.656 56.100 0.045 0.000 0.966 18 R CB -0.491 29.829 30.300 0.033 0.000 0.861 18 R HN 0.294 nan 8.270 nan 0.000 0.433 19 L N 0.816 122.077 121.223 0.062 0.000 2.017 19 L HA -0.332 4.008 4.340 -0.000 0.000 0.234 19 L C 2.302 179.216 176.870 0.074 0.000 1.097 19 L CA 1.629 56.513 54.840 0.074 0.000 0.816 19 L CB -0.684 41.444 42.059 0.116 0.000 0.914 19 L HN 0.146 nan 8.230 nan 0.000 0.444 20 L N -0.575 120.698 121.223 0.084 0.000 2.013 20 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 20 L C 2.750 179.649 176.870 0.048 0.000 1.073 20 L CA 2.101 56.980 54.840 0.065 0.000 0.753 20 L CB -1.993 40.101 42.059 0.059 0.000 0.890 20 L HN 0.329 nan 8.230 nan 0.000 0.432 21 A N 0.040 122.886 122.820 0.043 0.000 1.859 21 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 21 A C 1.168 178.770 177.584 0.031 0.000 1.242 21 A CA 1.986 54.043 52.037 0.033 0.000 0.661 21 A CB -0.701 18.317 19.000 0.029 0.000 0.842 21 A HN 0.569 nan 8.150 nan 0.000 0.455 22 E N -0.013 120.205 120.200 0.031 0.000 2.216 22 E HA 0.577 4.927 4.350 -0.000 0.000 0.260 22 E C -3.193 173.426 176.600 0.032 0.000 0.880 22 E CA -2.409 54.007 56.400 0.028 0.000 0.765 22 E CB 2.131 31.844 29.700 0.022 0.000 1.174 22 E HN 0.206 nan 8.360 nan 0.000 0.417 23 P HA 0.122 nan 4.420 nan 0.000 0.285 23 P C -0.289 177.027 177.300 0.027 0.000 1.269 23 P CA -0.691 62.430 63.100 0.035 0.000 0.844 23 P CB 1.082 32.809 31.700 0.045 0.000 1.094 24 V N 3.166 123.093 119.914 0.021 0.000 2.901 24 V HA -0.130 3.990 4.120 -0.000 0.000 0.290 24 V C -1.786 174.320 176.094 0.021 0.000 1.326 24 V CA 0.126 62.435 62.300 0.015 0.000 1.395 24 V CB -1.167 30.660 31.823 0.007 0.000 0.849 24 V HN 0.654 nan 8.190 nan 0.000 0.504 25 P HA 0.222 nan 4.420 nan 0.000 0.272 25 P C 0.976 178.294 177.300 0.031 0.000 1.223 25 P CA 0.534 63.649 63.100 0.025 0.000 0.784 25 P CB 0.530 32.243 31.700 0.022 0.000 0.923 26 G N 2.010 110.834 108.800 0.040 0.000 2.464 26 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.333 26 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.333 26 G C 0.117 175.051 174.900 0.058 0.000 0.903 26 G CA 0.357 45.489 45.100 0.053 0.000 0.795 26 G HN 0.513 nan 8.290 nan 0.000 0.510 27 I N -0.511 120.087 120.570 0.047 0.000 2.362 27 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 27 I C 0.414 176.564 176.117 0.055 0.000 0.994 27 I CA -0.657 60.672 61.300 0.048 0.000 1.158 27 I CB 1.693 39.708 38.000 0.024 0.000 1.315 27 I HN -0.036 nan 8.210 nan 0.000 0.451 28 K N 4.375 124.816 120.400 0.069 0.000 2.267 28 K HA 0.923 5.243 4.320 -0.000 0.000 0.236 28 K C -1.000 175.654 176.600 0.090 0.000 1.030 28 K CA -0.685 55.647 56.287 0.076 0.000 0.930 28 K CB 2.001 34.547 32.500 0.077 0.000 1.182 28 K HN 0.712 nan 8.250 nan 0.000 0.474 29 A N 1.910 124.798 122.820 0.113 0.000 2.472 29 A HA 0.269 4.589 4.320 -0.000 0.000 0.312 29 A C -1.801 175.906 177.584 0.206 0.000 1.023 29 A CA -0.794 51.342 52.037 0.165 0.000 0.938 29 A CB 0.509 19.594 19.000 0.143 0.000 1.176 29 A HN 0.663 nan 8.150 nan 0.000 0.366 30 E N 3.222 123.533 120.200 0.185 0.000 2.383 30 E HA 0.622 4.971 4.350 -0.000 0.000 0.275 30 E C -2.909 173.519 176.600 -0.286 0.000 0.918 30 E CA -2.136 54.288 56.400 0.039 0.000 0.764 30 E CB 3.001 32.735 29.700 0.056 0.000 1.252 30 E HN 0.455 nan 8.360 nan 0.000 0.449 31 P HA -0.050 nan 4.420 nan 0.000 0.272 31 P C -0.642 176.436 177.300 -0.369 0.000 1.230 31 P CA -0.107 62.419 63.100 -0.957 0.000 0.788 31 P CB 0.599 31.952 31.700 -0.578 0.000 0.949 32 D N 1.193 121.398 120.400 -0.324 0.000 2.348 32 D HA -0.017 4.623 4.640 -0.000 0.000 0.253 32 D C 1.049 177.316 176.300 -0.055 0.000 1.161 32 D CA 0.016 53.976 54.000 -0.067 0.000 0.876 32 D CB 0.786 41.532 40.800 -0.090 0.000 1.160 32 D HN 0.326 nan 8.370 nan 0.000 0.459 33 E N 1.043 121.249 120.200 0.011 0.000 2.478 33 E HA -0.092 4.257 4.350 -0.000 0.000 0.198 33 E C 0.767 177.357 176.600 -0.016 0.000 1.046 33 E CA 0.569 56.961 56.400 -0.013 0.000 0.870 33 E CB 0.007 29.708 29.700 0.002 0.000 0.818 33 E HN 0.224 nan 8.360 nan 0.000 0.527 34 S N -0.782 114.908 115.700 -0.017 0.000 3.053 34 S HA 0.110 4.580 4.470 -0.000 0.000 0.255 34 S C -0.202 174.386 174.600 -0.020 0.000 0.976 34 S CA -0.624 57.565 58.200 -0.018 0.000 1.159 34 S CB -0.754 62.437 63.200 -0.015 0.000 1.110 34 S HN 0.310 nan 8.310 nan 0.000 0.633 35 N N 0.596 119.279 118.700 -0.029 0.000 2.577 35 N HA 0.521 5.260 4.740 -0.000 0.000 0.275 35 N C 0.675 176.196 175.510 0.019 0.000 1.091 35 N CA -0.109 52.944 53.050 0.004 0.000 0.843 35 N CB 1.342 39.831 38.487 0.003 0.000 1.295 35 N HN 0.153 nan 8.380 nan 0.000 0.530 36 A N 3.264 126.095 122.820 0.018 0.000 2.066 36 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 36 A C 2.062 179.688 177.584 0.069 0.000 1.157 36 A CA 0.755 52.782 52.037 -0.017 0.000 0.670 36 A CB -0.144 18.862 19.000 0.011 0.000 0.804 36 A HN 0.744 nan 8.150 nan 0.000 0.453 37 R N -2.360 118.244 120.500 0.174 0.000 2.235 37 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 37 R C -0.065 176.510 176.300 0.458 0.000 1.059 37 R CA 0.367 56.625 56.100 0.263 0.000 0.997 37 R CB -0.175 30.222 30.300 0.162 0.000 0.884 37 R HN 0.586 nan 8.270 nan 0.000 0.462 38 Y N -0.197 120.210 120.300 0.179 0.000 2.308 38 Y HA 0.287 4.836 4.550 -0.000 0.000 0.329 38 Y C -0.992 174.801 175.900 -0.179 0.000 1.111 38 Y CA -0.816 57.353 58.100 0.114 0.000 1.179 38 Y CB 0.585 38.994 38.460 -0.085 0.000 1.201 38 Y HN -0.226 nan 8.280 nan 0.000 0.483 39 F N 4.680 124.213 119.950 -0.694 0.000 2.460 39 F HA 0.284 4.811 4.527 -0.000 0.000 0.341 39 F C -0.477 175.114 175.800 -0.349 0.000 1.130 39 F CA -0.982 56.779 58.000 -0.399 0.000 0.962 39 F CB 0.886 39.723 39.000 -0.272 0.000 1.171 39 F HN 0.461 nan 8.300 nan 0.000 0.436 40 H N 4.055 123.198 119.070 0.122 0.000 2.911 40 H HA 0.403 4.959 4.556 -0.000 0.000 0.273 40 H C -0.550 174.843 175.328 0.109 0.000 1.157 40 H CA -0.119 56.011 56.048 0.138 0.000 1.402 40 H CB 0.686 30.523 29.762 0.125 0.000 1.463 40 H HN 0.228 nan 8.280 nan 0.000 0.475 41 V N 4.395 124.408 119.914 0.165 0.000 2.448 41 V HA 0.206 4.326 4.120 -0.000 0.000 0.295 41 V C 0.357 176.514 176.094 0.106 0.000 1.025 41 V CA -0.881 61.486 62.300 0.112 0.000 0.859 41 V CB 2.153 33.997 31.823 0.034 0.000 0.988 41 V HN 0.347 nan 8.190 nan 0.000 0.431 42 V N 6.076 126.059 119.914 0.114 0.000 2.370 42 V HA 0.454 4.574 4.120 -0.000 0.000 0.283 42 V C -0.219 175.954 176.094 0.132 0.000 1.023 42 V CA -0.355 62.026 62.300 0.135 0.000 0.857 42 V CB 1.624 33.520 31.823 0.122 0.000 0.985 42 V HN 0.716 nan 8.190 nan 0.000 0.443 43 I N 4.815 125.496 120.570 0.185 0.000 2.297 43 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 43 I C 0.955 177.210 176.117 0.229 0.000 1.033 43 I CA 0.186 61.579 61.300 0.155 0.000 1.253 43 I CB 1.369 39.428 38.000 0.097 0.000 1.396 43 I HN 0.711 nan 8.210 nan 0.000 0.476 44 A N 5.661 128.581 122.820 0.168 0.000 2.553 44 A HA 0.349 4.669 4.320 -0.000 0.000 0.258 44 A C 1.025 178.745 177.584 0.227 0.000 1.069 44 A CA 0.207 52.359 52.037 0.191 0.000 0.767 44 A CB -0.616 18.460 19.000 0.127 0.000 0.997 44 A HN 0.850 nan 8.150 nan 0.000 0.512 45 G N 4.050 113.072 108.800 0.370 0.000 2.353 45 G HA2 0.408 4.367 3.960 -0.000 0.000 0.239 45 G HA3 0.408 4.367 3.960 -0.000 0.000 0.239 45 G C -2.289 172.722 174.900 0.186 0.000 1.295 45 G CA -0.614 44.686 45.100 0.334 0.000 0.884 45 G HN 0.599 nan 8.290 nan 0.000 0.537 46 P HA 0.028 nan 4.420 nan 0.000 0.271 46 P C 0.165 177.549 177.300 0.140 0.000 1.233 46 P CA -0.345 62.801 63.100 0.077 0.000 0.789 46 P CB 0.481 32.191 31.700 0.016 0.000 0.951 47 Q N 1.251 121.113 119.800 0.103 0.000 2.386 47 Q HA -0.017 4.323 4.340 -0.000 0.000 0.282 47 Q C 0.133 176.199 176.000 0.110 0.000 1.050 47 Q CA 0.468 56.332 55.803 0.100 0.000 0.918 47 Q CB -0.208 28.573 28.738 0.072 0.000 1.266 47 Q HN 0.536 nan 8.270 nan 0.000 0.423 48 D N 0.063 120.526 120.400 0.104 0.000 3.570 48 D HA -0.179 4.460 4.640 -0.000 0.000 0.192 48 D C -0.321 176.063 176.300 0.139 0.000 1.244 48 D CA 0.817 54.882 54.000 0.109 0.000 0.628 48 D CB -1.119 39.729 40.800 0.079 0.000 0.998 48 D HN 0.381 nan 8.370 nan 0.000 0.439 49 S N -1.766 114.056 115.700 0.202 0.000 2.568 49 S HA 0.676 5.146 4.470 -0.000 0.000 0.293 49 S C -1.963 172.859 174.600 0.370 0.000 1.089 49 S CA -1.641 56.735 58.200 0.294 0.000 0.945 49 S CB 2.852 66.242 63.200 0.317 0.000 1.077 49 S HN -0.176 nan 8.310 nan 0.000 0.485 50 P HA -0.166 nan 4.420 nan 0.000 0.221 50 P C 0.275 177.496 177.300 -0.132 0.000 1.151 50 P CA 1.660 64.710 63.100 -0.084 0.000 0.843 50 P CB -0.257 31.148 31.700 -0.492 0.000 0.778 51 F N -2.096 117.971 119.950 0.195 0.000 2.730 51 F HA 0.284 4.811 4.527 -0.000 0.000 0.295 51 F C 1.824 177.770 175.800 0.244 0.000 1.143 51 F CA -1.102 57.062 58.000 0.272 0.000 1.367 51 F CB -1.087 38.096 39.000 0.306 0.000 0.970 51 F HN -0.188 nan 8.300 nan 0.000 0.514 52 E N 1.889 122.292 120.200 0.338 0.000 2.170 52 E HA -0.238 4.111 4.350 -0.000 0.000 0.229 52 E C 2.331 179.068 176.600 0.229 0.000 1.074 52 E CA 1.955 58.489 56.400 0.222 0.000 0.930 52 E CB -0.804 28.985 29.700 0.149 0.000 0.806 52 E HN 0.475 nan 8.360 nan 0.000 0.478 53 G N -1.023 107.907 108.800 0.216 0.000 2.668 53 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.429 53 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.429 53 G C 0.762 175.803 174.900 0.236 0.000 1.182 53 G CA 1.476 46.719 45.100 0.239 0.000 0.911 53 G HN 0.780 nan 8.290 nan 0.000 0.631 54 G N -1.825 107.167 108.800 0.319 0.000 2.702 54 G HA2 0.704 4.664 3.960 -0.000 0.000 0.254 54 G HA3 0.704 4.664 3.960 -0.000 0.000 0.254 54 G C -0.169 174.766 174.900 0.060 0.000 1.380 54 G CA 0.800 45.936 45.100 0.059 0.000 1.042 54 G HN 1.625 nan 8.290 nan 0.000 0.557 55 T N -2.322 112.124 114.554 -0.180 0.000 2.886 55 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 55 T C -1.332 173.256 174.700 -0.187 0.000 1.012 55 T CA -0.520 61.578 62.100 -0.005 0.000 0.982 55 T CB 1.604 70.496 68.868 0.039 0.000 1.018 55 T HN 0.220 nan 8.240 nan 0.000 0.451 56 F N 1.858 121.916 119.950 0.181 0.000 2.359 56 F HA 0.411 4.938 4.527 -0.000 0.000 0.369 56 F C 0.929 176.853 175.800 0.207 0.000 1.084 56 F CA -1.132 57.017 58.000 0.247 0.000 1.096 56 F CB 1.409 40.628 39.000 0.365 0.000 1.335 56 F HN 0.364 nan 8.300 nan 0.000 0.457 57 K N 5.729 126.284 120.400 0.258 0.000 2.405 57 K HA 0.103 4.422 4.320 -0.000 0.000 0.276 57 K C -0.168 176.585 176.600 0.255 0.000 1.099 57 K CA 0.268 56.684 56.287 0.216 0.000 1.120 57 K CB 0.199 32.799 32.500 0.167 0.000 0.877 57 K HN 0.606 nan 8.250 nan 0.000 0.472 58 L N 0.407 121.699 121.223 0.114 0.000 2.271 58 L HA 0.639 4.979 4.340 -0.000 0.000 0.265 58 L C -0.612 176.242 176.870 -0.026 0.000 1.013 58 L CA -1.042 53.778 54.840 -0.034 0.000 0.820 58 L CB 1.749 43.588 42.059 -0.368 0.000 1.352 58 L HN 0.539 nan 8.230 nan 0.000 0.443 59 E N 1.200 121.339 120.200 -0.102 0.000 2.265 59 E HA 0.580 4.930 4.350 -0.000 0.000 0.262 59 E C -1.668 174.767 176.600 -0.275 0.000 0.889 59 E CA -0.710 55.596 56.400 -0.156 0.000 0.789 59 E CB 2.392 32.084 29.700 -0.014 0.000 1.221 59 E HN 0.653 nan 8.360 nan 0.000 0.414 60 L N 4.406 125.414 121.223 -0.357 0.000 2.313 60 L HA 0.619 4.959 4.340 -0.000 0.000 0.283 60 L C -1.575 175.121 176.870 -0.291 0.000 1.013 60 L CA -0.955 53.699 54.840 -0.310 0.000 0.816 60 L CB 1.064 42.947 42.059 -0.294 0.000 1.236 60 L HN 0.635 nan 8.230 nan 0.000 0.419 61 F N 5.471 125.195 119.950 -0.376 0.000 2.443 61 F HA 0.486 5.013 4.527 -0.000 0.000 0.335 61 F C -0.665 174.950 175.800 -0.309 0.000 1.104 61 F CA -1.281 56.566 58.000 -0.256 0.000 1.013 61 F CB 1.300 40.196 39.000 -0.173 0.000 1.136 61 F HN 0.254 nan 8.300 nan 0.000 0.470 62 L N 8.513 129.381 121.223 -0.592 0.000 2.363 62 L HA 0.262 4.601 4.340 -0.000 0.000 0.286 62 L C -2.064 174.047 176.870 -1.266 0.000 1.106 62 L CA -1.722 52.570 54.840 -0.913 0.000 0.859 62 L CB -0.010 41.699 42.059 -0.583 0.000 1.223 62 L HN 0.424 nan 8.230 nan 0.000 0.446 63 P HA 0.079 nan 4.420 nan 0.000 0.275 63 P C 0.361 177.455 177.300 -0.344 0.000 1.266 63 P CA -0.558 62.075 63.100 -0.778 0.000 0.793 63 P CB 0.620 32.130 31.700 -0.317 0.000 1.074 64 E N 0.485 120.585 120.200 -0.167 0.000 2.077 64 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 64 E C 0.249 176.840 176.600 -0.014 0.000 0.989 64 E CA 1.387 57.747 56.400 -0.066 0.000 0.800 64 E CB -0.655 29.047 29.700 0.003 0.000 0.746 64 E HN 0.492 nan 8.360 nan 0.000 0.452 65 E N 0.621 120.825 120.200 0.006 0.000 2.301 65 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 65 E C -0.713 175.940 176.600 0.089 0.000 1.171 65 E CA -0.107 56.316 56.400 0.038 0.000 1.142 65 E CB -0.469 29.254 29.700 0.039 0.000 1.218 65 E HN 0.378 nan 8.360 nan 0.000 0.448 66 Y N -0.884 119.378 120.300 -0.064 0.000 2.419 66 Y HA 0.446 4.996 4.550 -0.000 0.000 0.328 66 Y C -2.059 173.851 175.900 0.016 0.000 1.162 66 Y CA -2.976 55.105 58.100 -0.032 0.000 1.174 66 Y CB 1.410 39.794 38.460 -0.126 0.000 1.228 66 Y HN -0.108 nan 8.280 nan 0.000 0.473 67 P HA 0.038 nan 4.420 nan 0.000 0.255 67 P C 0.636 178.012 177.300 0.127 0.000 1.357 67 P CA 0.376 63.230 63.100 -0.410 0.000 0.839 67 P CB 0.105 31.454 31.700 -0.584 0.000 1.356 68 M N -0.233 119.412 119.600 0.073 0.000 2.706 68 M HA 0.057 4.536 4.480 -0.000 0.000 0.253 68 M C 0.568 177.027 176.300 0.264 0.000 1.063 68 M CA 0.064 55.436 55.300 0.120 0.000 1.067 68 M CB -1.458 31.172 32.600 0.049 0.000 1.423 68 M HN -0.056 nan 8.290 nan 0.000 0.530 69 A N -0.552 122.494 122.820 0.377 0.000 2.511 69 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 69 A C -0.290 177.227 177.584 -0.110 0.000 1.045 69 A CA -0.655 51.459 52.037 0.129 0.000 0.870 69 A CB 0.056 19.099 19.000 0.071 0.000 1.361 69 A HN 0.279 nan 8.150 nan 0.000 0.396 70 A N 3.911 126.239 122.820 -0.819 0.000 2.565 70 A HA 0.520 4.840 4.320 -0.000 0.000 0.237 70 A C -2.179 174.914 177.584 -0.819 0.000 1.053 70 A CA -0.224 50.882 52.037 -1.552 0.000 0.755 70 A CB -0.701 17.573 19.000 -1.210 0.000 0.980 70 A HN 0.527 nan 8.150 nan 0.000 0.506 71 P HA 0.065 nan 4.420 nan 0.000 0.266 71 P C -0.546 176.503 177.300 -0.420 0.000 1.193 71 P CA 0.281 63.001 63.100 -0.635 0.000 0.770 71 P CB 0.356 31.687 31.700 -0.615 0.000 0.836 72 K N 1.522 121.777 120.400 -0.243 0.000 2.349 72 K HA 0.310 4.630 4.320 -0.000 0.000 0.288 72 K C -0.317 176.183 176.600 -0.168 0.000 1.058 72 K CA -0.386 55.827 56.287 -0.124 0.000 0.953 72 K CB 0.219 32.745 32.500 0.044 0.000 0.997 72 K HN 0.228 nan 8.250 nan 0.000 0.477 73 V N 1.210 121.013 119.914 -0.184 0.000 2.604 73 V HA 0.692 4.812 4.120 -0.000 0.000 0.305 73 V C -0.507 175.481 176.094 -0.177 0.000 1.043 73 V CA -1.081 61.093 62.300 -0.210 0.000 0.888 73 V CB 1.581 33.237 31.823 -0.277 0.000 0.995 73 V HN 0.893 nan 8.190 nan 0.000 0.429 74 R N 3.072 123.463 120.500 -0.181 0.000 2.740 74 R HA 0.559 4.899 4.340 -0.000 0.000 0.273 74 R C -1.727 174.481 176.300 -0.152 0.000 0.998 74 R CA -0.824 55.194 56.100 -0.137 0.000 0.900 74 R CB 1.934 32.222 30.300 -0.020 0.000 1.223 74 R HN 0.609 nan 8.270 nan 0.000 0.466 75 F N 2.753 122.694 119.950 -0.015 0.000 2.543 75 F HA 0.098 4.625 4.527 -0.000 0.000 0.375 75 F C 1.487 177.319 175.800 0.054 0.000 1.075 75 F CA 0.323 58.337 58.000 0.023 0.000 1.225 75 F CB 1.025 40.033 39.000 0.014 0.000 1.099 75 F HN 0.501 nan 8.300 nan 0.000 0.561 76 M N 0.984 120.856 119.600 0.454 0.000 3.101 76 M HA 0.042 4.522 4.480 -0.000 0.000 0.236 76 M C 0.677 177.117 176.300 0.232 0.000 1.538 76 M CA 0.381 55.842 55.300 0.268 0.000 1.309 76 M CB 0.475 33.190 32.600 0.192 0.000 1.141 76 M HN 0.307 nan 8.290 nan 0.000 0.579 77 T N 3.476 118.191 114.554 0.269 0.000 2.695 77 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 77 T C -0.068 174.763 174.700 0.218 0.000 0.993 77 T CA 0.348 62.586 62.100 0.230 0.000 1.248 77 T CB -0.605 68.378 68.868 0.192 0.000 0.946 77 T HN 0.142 nan 8.240 nan 0.000 0.526 78 K N 3.432 123.870 120.400 0.064 0.000 2.490 78 K HA -0.049 4.271 4.320 -0.000 0.000 0.264 78 K C -0.376 176.334 176.600 0.183 0.000 1.027 78 K CA 0.735 57.009 56.287 -0.021 0.000 1.139 78 K CB -0.027 32.197 32.500 -0.460 0.000 0.792 78 K HN 0.605 nan 8.250 nan 0.000 0.479 79 I N 4.029 124.727 120.570 0.214 0.000 2.894 79 I HA 0.196 4.365 4.170 -0.000 0.000 0.302 79 I C -1.490 174.658 176.117 0.053 0.000 1.188 79 I CA -1.216 60.257 61.300 0.288 0.000 1.014 79 I CB 1.340 39.271 38.000 -0.114 0.000 1.242 79 I HN 0.613 nan 8.210 nan 0.000 0.430 80 Y N 5.903 126.080 120.300 -0.206 0.000 2.595 80 Y HA 0.476 5.026 4.550 -0.000 0.000 0.347 80 Y C -0.929 174.940 175.900 -0.052 0.000 1.025 80 Y CA -0.002 57.706 58.100 -0.654 0.000 1.295 80 Y CB -0.171 37.549 38.460 -1.234 0.000 1.147 80 Y HN 0.516 nan 8.280 nan 0.000 0.515 81 H N 5.364 124.085 119.070 -0.581 0.000 3.064 81 H HA 0.358 4.913 4.556 -0.000 0.000 0.352 81 H C -2.536 172.472 175.328 -0.534 0.000 1.260 81 H CA -2.074 53.627 56.048 -0.578 0.000 1.160 81 H CB 2.754 32.263 29.762 -0.421 0.000 1.879 81 H HN 0.242 nan 8.280 nan 0.000 0.544 82 P HA 0.128 nan 4.420 nan 0.000 0.267 82 P C -0.011 177.212 177.300 -0.128 0.000 1.289 82 P CA 0.236 63.136 63.100 -0.333 0.000 0.866 82 P CB 0.466 31.885 31.700 -0.469 0.000 1.309 83 N N -0.237 118.482 118.700 0.033 0.000 2.322 83 N HA 0.139 4.878 4.740 -0.000 0.000 0.216 83 N C -0.321 175.169 175.510 -0.034 0.000 1.144 83 N CA 0.215 53.304 53.050 0.065 0.000 0.830 83 N CB 0.447 38.995 38.487 0.101 0.000 1.034 83 N HN 0.025 nan 8.380 nan 0.000 0.484 84 V N 0.494 120.387 119.914 -0.036 0.000 3.077 84 V HA 0.122 4.241 4.120 -0.000 0.000 0.299 84 V C -1.340 174.749 176.094 -0.007 0.000 1.276 84 V CA -1.131 61.152 62.300 -0.028 0.000 0.993 84 V CB 2.827 34.560 31.823 -0.149 0.000 1.076 84 V HN 0.118 nan 8.190 nan 0.000 0.434 85 D N 3.146 123.564 120.400 0.030 0.000 2.332 85 D HA 0.349 4.989 4.640 -0.000 0.000 0.252 85 D C 0.913 177.253 176.300 0.067 0.000 1.050 85 D CA -0.676 53.351 54.000 0.045 0.000 0.970 85 D CB 0.739 41.566 40.800 0.046 0.000 1.141 85 D HN 0.268 nan 8.370 nan 0.000 0.485 86 K N 0.004 120.459 120.400 0.091 0.000 2.549 86 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 86 K C 1.500 178.150 176.600 0.084 0.000 0.985 86 K CA 1.631 57.980 56.287 0.103 0.000 0.888 86 K CB -0.663 31.888 32.500 0.085 0.000 1.087 86 K HN 0.590 nan 8.250 nan 0.000 0.511 87 L N -1.315 119.953 121.223 0.075 0.000 2.693 87 L HA 0.162 4.502 4.340 -0.000 0.000 0.235 87 L C 1.243 178.175 176.870 0.103 0.000 1.127 87 L CA 0.397 55.282 54.840 0.075 0.000 0.914 87 L CB 0.228 42.322 42.059 0.058 0.000 1.193 87 L HN 0.402 nan 8.230 nan 0.000 0.502 88 G N 1.202 110.080 108.800 0.130 0.000 2.155 88 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 88 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 88 G C 0.392 175.409 174.900 0.194 0.000 0.983 88 G CA -0.090 45.156 45.100 0.243 0.000 0.676 88 G HN 0.369 nan 8.290 nan 0.000 0.528 89 R N -0.333 120.227 120.500 0.100 0.000 2.538 89 R HA 0.377 4.717 4.340 -0.000 0.000 0.282 89 R C 0.585 176.923 176.300 0.063 0.000 1.009 89 R CA 0.269 56.400 56.100 0.052 0.000 1.063 89 R CB 0.430 30.748 30.300 0.031 0.000 0.945 89 R HN 0.380 nan 8.270 nan 0.000 0.414 90 I N 2.170 122.754 120.570 0.023 0.000 2.498 90 I HA 0.175 4.345 4.170 -0.000 0.000 0.301 90 I C 0.023 176.127 176.117 -0.022 0.000 0.984 90 I CA -0.631 60.678 61.300 0.015 0.000 1.204 90 I CB 1.745 39.717 38.000 -0.047 0.000 1.362 90 I HN 0.631 nan 8.210 nan 0.000 0.471 91 C N 7.964 127.247 119.300 -0.027 0.000 2.351 91 C HA 0.762 5.222 4.460 -0.000 0.000 0.326 91 C C -0.794 174.175 174.990 -0.034 0.000 1.272 91 C CA -0.398 58.604 59.018 -0.026 0.000 1.650 91 C CB 0.035 27.764 27.740 -0.018 0.000 2.257 91 C HN 0.793 nan 8.230 nan 0.000 0.505 92 L N 7.699 128.906 121.223 -0.026 0.000 4.058 92 L HA 0.150 4.489 4.340 -0.000 0.000 0.252 92 L C 0.758 177.628 176.870 -0.001 0.000 1.030 92 L CA -0.119 54.708 54.840 -0.022 0.000 1.351 92 L CB 1.093 43.128 42.059 -0.040 0.000 1.996 92 L HN 0.995 nan 8.230 nan 0.000 0.692 93 D N 3.081 123.488 120.400 0.012 0.000 2.472 93 D HA -0.335 4.305 4.640 -0.000 0.000 0.194 93 D C 1.851 178.196 176.300 0.073 0.000 1.023 93 D CA 2.409 56.429 54.000 0.033 0.000 0.869 93 D CB -0.243 40.573 40.800 0.026 0.000 0.997 93 D HN 0.758 nan 8.370 nan 0.000 0.463 94 I N -0.014 120.608 120.570 0.087 0.000 2.182 94 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 94 I C 2.325 178.547 176.117 0.174 0.000 1.073 94 I CA 1.748 63.158 61.300 0.183 0.000 1.335 94 I CB -0.244 37.871 38.000 0.193 0.000 1.031 94 I HN 0.030 nan 8.210 nan 0.000 0.420 95 L N 0.219 121.458 121.223 0.027 0.000 2.341 95 L HA 0.011 4.351 4.340 -0.000 0.000 0.214 95 L C 2.619 179.467 176.870 -0.038 0.000 1.115 95 L CA 0.561 55.351 54.840 -0.083 0.000 0.820 95 L CB -0.613 41.364 42.059 -0.136 0.000 0.944 95 L HN 0.167 nan 8.230 nan 0.000 0.452 96 K N 0.264 120.673 120.400 0.015 0.000 2.007 96 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 96 K C 0.794 177.426 176.600 0.053 0.000 1.047 96 K CA 1.776 58.075 56.287 0.019 0.000 0.937 96 K CB 0.168 32.679 32.500 0.018 0.000 0.718 96 K HN 0.466 nan 8.250 nan 0.000 0.438 97 D N -2.440 118.024 120.400 0.108 0.000 4.420 97 D HA -0.086 4.554 4.640 -0.000 0.000 0.119 97 D C -0.506 175.852 176.300 0.097 0.000 0.401 97 D CA -0.032 54.037 54.000 0.115 0.000 0.584 97 D CB -0.964 39.874 40.800 0.064 0.000 1.641 97 D HN -0.067 nan 8.370 nan 0.000 0.036 98 K N 1.439 121.893 120.400 0.090 0.000 3.006 98 K HA 0.136 4.455 4.320 -0.000 0.000 0.265 98 K C -0.267 176.428 176.600 0.158 0.000 1.279 98 K CA -0.209 56.121 56.287 0.072 0.000 1.229 98 K CB -0.645 31.881 32.500 0.042 0.000 1.555 98 K HN 0.375 nan 8.250 nan 0.000 0.300 99 W N 1.416 122.703 121.300 -0.022 0.000 2.433 99 W HA 0.232 4.892 4.660 -0.000 0.000 0.315 99 W C -0.692 175.811 176.519 -0.026 0.000 1.087 99 W CA -0.577 56.755 57.345 -0.022 0.000 1.205 99 W CB 1.424 30.875 29.460 -0.014 0.000 1.288 99 W HN 0.146 nan 8.180 nan 0.000 0.504 100 S N 6.060 121.299 115.700 -0.769 0.000 2.503 100 S HA 0.476 4.946 4.470 -0.000 0.000 0.301 100 S C -2.013 171.705 174.600 -1.470 0.000 1.087 100 S CA -1.649 55.979 58.200 -0.954 0.000 1.042 100 S CB 2.197 65.075 63.200 -0.538 0.000 1.043 100 S HN 0.381 nan 8.310 nan 0.000 0.489 101 P HA 0.256 nan 4.420 nan 0.000 0.247 101 P C 0.285 177.324 177.300 -0.435 0.000 1.225 101 P CA 0.264 63.066 63.100 -0.497 0.000 0.768 101 P CB 0.109 31.662 31.700 -0.246 0.000 1.020 102 A N -1.382 121.134 122.820 -0.507 0.000 2.456 102 A HA 0.234 4.554 4.320 -0.000 0.000 0.237 102 A C 0.717 178.113 177.584 -0.313 0.000 1.217 102 A CA -0.114 51.729 52.037 -0.322 0.000 0.962 102 A CB -0.359 18.491 19.000 -0.250 0.000 1.079 102 A HN 0.069 nan 8.150 nan 0.000 0.536 103 L N 1.399 122.316 121.223 -0.509 0.000 2.483 103 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 103 L C 0.707 177.511 176.870 -0.109 0.000 1.220 103 L CA 0.083 54.687 54.840 -0.393 0.000 0.833 103 L CB 0.530 42.192 42.059 -0.663 0.000 1.102 103 L HN 0.638 nan 8.230 nan 0.000 0.490 104 Q N 1.994 121.877 119.800 0.138 0.000 2.587 104 Q HA 0.390 4.730 4.340 -0.000 0.000 0.293 104 Q C 0.779 176.919 176.000 0.233 0.000 1.083 104 Q CA -0.901 55.075 55.803 0.289 0.000 0.792 104 Q CB 1.537 30.350 28.738 0.125 0.000 1.484 104 Q HN 0.486 nan 8.270 nan 0.000 0.446 105 I N 0.279 120.922 120.570 0.121 0.000 2.132 105 I HA -0.436 3.734 4.170 -0.000 0.000 0.238 105 I C 2.674 178.761 176.117 -0.050 0.000 1.012 105 I CA 2.665 63.919 61.300 -0.076 0.000 1.288 105 I CB -0.701 37.195 38.000 -0.173 0.000 0.997 105 I HN 0.842 nan 8.210 nan 0.000 0.402 106 R N 0.698 121.182 120.500 -0.027 0.000 2.133 106 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 106 R C 2.247 178.540 176.300 -0.012 0.000 1.151 106 R CA 2.519 58.605 56.100 -0.024 0.000 0.971 106 R CB -0.383 29.912 30.300 -0.008 0.000 0.866 106 R HN 0.512 nan 8.270 nan 0.000 0.447 107 T N -0.298 114.267 114.554 0.018 0.000 2.746 107 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 107 T C 1.905 176.611 174.700 0.009 0.000 1.039 107 T CA 1.375 63.488 62.100 0.022 0.000 1.142 107 T CB -0.322 68.581 68.868 0.058 0.000 0.866 107 T HN 0.045 nan 8.240 nan 0.000 0.444 108 V N 2.196 122.116 119.914 0.011 0.000 2.221 108 V HA -0.124 3.996 4.120 -0.000 0.000 0.242 108 V C 2.577 178.616 176.094 -0.092 0.000 1.041 108 V CA 1.453 63.735 62.300 -0.031 0.000 0.995 108 V CB -1.059 30.719 31.823 -0.076 0.000 0.635 108 V HN 0.429 nan 8.190 nan 0.000 0.448 109 L N -0.663 120.488 121.223 -0.121 0.000 2.184 109 L HA -0.385 3.954 4.340 -0.000 0.000 0.236 109 L C 2.467 179.286 176.870 -0.085 0.000 1.120 109 L CA 2.150 56.923 54.840 -0.111 0.000 0.844 109 L CB -1.242 40.766 42.059 -0.086 0.000 0.932 109 L HN 0.307 nan 8.230 nan 0.000 0.450 110 L N -0.218 120.971 121.223 -0.057 0.000 1.976 110 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 110 L C 2.911 179.747 176.870 -0.057 0.000 1.071 110 L CA 1.950 56.763 54.840 -0.045 0.000 0.746 110 L CB -0.521 41.522 42.059 -0.027 0.000 0.890 110 L HN 0.442 nan 8.230 nan 0.000 0.432 111 S N -0.410 115.260 115.700 -0.050 0.000 2.402 111 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 111 S C 1.882 176.430 174.600 -0.087 0.000 1.021 111 S CA 0.866 59.035 58.200 -0.052 0.000 0.974 111 S CB -0.780 62.402 63.200 -0.029 0.000 0.800 111 S HN 0.234 nan 8.310 nan 0.000 0.484 112 I N 3.269 123.769 120.570 -0.117 0.000 2.068 112 I HA -0.345 3.825 4.170 -0.000 0.000 0.238 112 I C 2.967 178.995 176.117 -0.148 0.000 1.046 112 I CA 2.325 63.529 61.300 -0.161 0.000 1.306 112 I CB -0.657 37.201 38.000 -0.236 0.000 1.023 112 I HN 0.527 nan 8.210 nan 0.000 0.399 113 Q N 0.857 120.586 119.800 -0.117 0.000 2.364 113 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 113 Q C 1.978 177.918 176.000 -0.100 0.000 0.970 113 Q CA 1.346 57.084 55.803 -0.109 0.000 0.888 113 Q CB -0.297 28.401 28.738 -0.066 0.000 0.951 113 Q HN 0.496 nan 8.270 nan 0.000 0.469 114 A N 1.511 124.282 122.820 -0.082 0.000 1.825 114 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 114 A C 2.034 179.569 177.584 -0.080 0.000 1.206 114 A CA 1.129 53.128 52.037 -0.064 0.000 0.609 114 A CB -1.026 17.944 19.000 -0.049 0.000 0.851 114 A HN 0.407 nan 8.150 nan 0.000 0.445 115 L N 0.039 121.205 121.223 -0.096 0.000 2.095 115 L HA -0.288 4.051 4.340 -0.000 0.000 0.229 115 L C 2.243 179.065 176.870 -0.080 0.000 1.097 115 L CA 2.024 56.802 54.840 -0.104 0.000 0.813 115 L CB -0.766 41.201 42.059 -0.153 0.000 0.907 115 L HN 0.505 nan 8.230 nan 0.000 0.445 116 L N -0.927 120.183 121.223 -0.188 0.000 2.120 116 L HA -0.400 3.939 4.340 -0.000 0.000 0.248 116 L C 2.199 179.048 176.870 -0.035 0.000 1.102 116 L CA 2.582 57.289 54.840 -0.222 0.000 0.842 116 L CB -1.253 40.562 42.059 -0.406 0.000 0.940 116 L HN 0.558 nan 8.230 nan 0.000 0.440 117 S N -0.441 115.224 115.700 -0.059 0.000 2.653 117 S HA 0.158 4.628 4.470 -0.000 0.000 0.233 117 S C 0.621 175.238 174.600 0.029 0.000 0.970 117 S CA 0.474 58.693 58.200 0.033 0.000 0.947 117 S CB -0.407 62.819 63.200 0.043 0.000 0.771 117 S HN 0.472 nan 8.310 nan 0.000 0.538 118 A N 2.321 125.137 122.820 -0.007 0.000 3.204 118 A HA 0.550 4.870 4.320 -0.000 0.000 0.327 118 A C -2.875 174.651 177.584 -0.097 0.000 0.998 118 A CA -1.450 50.570 52.037 -0.028 0.000 0.891 118 A CB 0.495 19.480 19.000 -0.024 0.000 1.061 118 A HN 0.209 nan 8.150 nan 0.000 0.478 119 P HA 0.091 nan 4.420 nan 0.000 0.232 119 P C -0.259 176.757 177.300 -0.475 0.000 1.814 119 P CA -0.412 62.373 63.100 -0.526 0.000 1.085 119 P CB -0.273 30.664 31.700 -1.271 0.000 1.901 120 N N 3.883 122.454 118.700 -0.216 0.000 2.257 120 N HA -0.096 4.644 4.740 -0.000 0.000 0.289 120 N C -1.366 174.048 175.510 -0.160 0.000 1.348 120 N CA -0.751 52.215 53.050 -0.139 0.000 1.054 120 N CB -0.141 38.304 38.487 -0.070 0.000 1.478 120 N HN 0.206 nan 8.380 nan 0.000 0.486 121 P HA 0.005 nan 4.420 nan 0.000 0.237 121 P C 0.334 177.615 177.300 -0.031 0.000 1.178 121 P CA 0.359 63.396 63.100 -0.106 0.000 0.766 121 P CB 0.295 32.028 31.700 0.054 0.000 0.876 122 D N 0.598 120.981 120.400 -0.027 0.000 2.126 122 D HA -0.228 4.411 4.640 -0.000 0.000 0.190 122 D C 1.108 177.402 176.300 -0.010 0.000 1.001 122 D CA 1.337 55.330 54.000 -0.011 0.000 0.841 122 D CB -0.935 39.859 40.800 -0.010 0.000 0.949 122 D HN 0.103 nan 8.370 nan 0.000 0.446 123 D N 0.562 120.949 120.400 -0.021 0.000 2.851 123 D HA -0.187 4.453 4.640 -0.000 0.000 0.551 123 D C -0.908 175.388 176.300 -0.007 0.000 0.649 123 D CA 2.087 56.077 54.000 -0.016 0.000 1.555 123 D CB -2.071 38.716 40.800 -0.020 0.000 0.307 123 D HN 0.359 nan 8.370 nan 0.000 0.315 128 D N 1.422 121.856 120.400 0.055 0.000 2.289 128 D HA -0.021 4.618 4.640 -0.000 0.000 0.207 128 D C 1.601 177.952 176.300 0.086 0.000 0.966 128 D CA 0.400 54.441 54.000 0.070 0.000 0.868 128 D CB -0.082 40.766 40.800 0.079 0.000 0.943 128 D HN 0.332 nan 8.370 nan 0.000 0.514 129 V N 1.178 121.133 119.914 0.069 0.000 2.546 129 V HA -0.242 3.878 4.120 -0.000 0.000 0.254 129 V C 2.497 178.626 176.094 0.058 0.000 1.076 129 V CA 1.889 64.208 62.300 0.031 0.000 1.087 129 V CB -0.874 30.887 31.823 -0.103 0.000 0.674 129 V HN 0.371 nan 8.190 nan 0.000 0.470 130 A N -1.075 121.777 122.820 0.053 0.000 2.081 130 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 130 A C 1.776 179.436 177.584 0.126 0.000 1.158 130 A CA 0.651 52.740 52.037 0.087 0.000 0.724 130 A CB -0.168 18.831 19.000 -0.003 0.000 0.826 130 A HN 0.476 nan 8.150 nan 0.000 0.463 131 E N -0.084 120.171 120.200 0.092 0.000 4.122 131 E HA -0.228 4.121 4.350 -0.000 0.000 0.545 131 E C 1.556 178.201 176.600 0.076 0.000 0.768 131 E CA 1.457 57.901 56.400 0.073 0.000 3.625 131 E CB -0.464 29.273 29.700 0.062 0.000 0.968 131 E HN 0.452 nan 8.360 nan 0.000 0.374 132 Q N -1.034 118.794 119.800 0.046 0.000 2.066 132 Q HA -0.308 4.032 4.340 -0.000 0.000 0.191 132 Q C 1.767 177.738 176.000 -0.047 0.000 2.815 132 Q CA 3.003 58.816 55.803 0.017 0.000 0.608 132 Q CB -1.491 27.290 28.738 0.071 0.000 0.523 132 Q HN 0.628 nan 8.270 nan 0.000 0.437 133 W N 0.790 122.053 121.300 -0.061 0.000 2.233 133 W HA -0.222 4.437 4.660 -0.000 0.000 0.321 133 W C 2.007 178.490 176.519 -0.061 0.000 1.187 133 W CA 2.064 59.348 57.345 -0.101 0.000 1.172 133 W CB -1.069 28.283 29.460 -0.181 0.000 1.186 133 W HN 0.321 nan 8.180 nan 0.000 0.456 134 K N -0.302 120.214 120.400 0.194 0.000 2.125 134 K HA -0.294 4.026 4.320 -0.000 0.000 0.232 134 K C 1.769 178.374 176.600 0.008 0.000 0.868 134 K CA 3.292 59.627 56.287 0.081 0.000 1.003 134 K CB -1.441 31.105 32.500 0.077 0.000 0.615 134 K HN 0.197 nan 8.250 nan 0.000 0.685 135 T N 0.432 114.990 114.554 0.006 0.000 2.760 135 T HA -0.202 4.147 4.350 -0.000 0.000 0.269 135 T C 1.056 175.732 174.700 -0.040 0.000 1.047 135 T CA 1.740 63.833 62.100 -0.011 0.000 1.139 135 T CB -0.281 68.586 68.868 -0.001 0.000 0.855 135 T HN 0.500 nan 8.240 nan 0.000 0.471 136 N N 0.256 118.910 118.700 -0.077 0.000 2.722 136 N HA 0.088 4.828 4.740 -0.000 0.000 0.242 136 N C 0.557 175.949 175.510 -0.196 0.000 1.398 136 N CA -0.116 52.870 53.050 -0.107 0.000 0.755 136 N CB 0.750 39.190 38.487 -0.077 0.000 1.268 136 N HN 0.002 nan 8.380 nan 0.000 0.522 137 E N 0.936 121.010 120.200 -0.210 0.000 2.160 137 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 137 E C 1.804 178.231 176.600 -0.287 0.000 0.991 137 E CA 1.090 57.301 56.400 -0.313 0.000 0.810 137 E CB 0.126 29.710 29.700 -0.195 0.000 0.742 137 E HN 0.688 nan 8.360 nan 0.000 0.466 138 A N 1.589 124.300 122.820 -0.180 0.000 1.873 138 A HA -0.279 4.040 4.320 -0.000 0.000 0.218 138 A C 2.124 179.608 177.584 -0.167 0.000 1.193 138 A CA 1.616 53.565 52.037 -0.147 0.000 0.629 138 A CB -0.539 18.405 19.000 -0.094 0.000 0.826 138 A HN 0.214 nan 8.150 nan 0.000 0.447 139 Q N -1.502 118.202 119.800 -0.160 0.000 1.858 139 Q HA 0.033 4.372 4.340 -0.000 0.000 0.224 139 Q C 2.278 178.172 176.000 -0.177 0.000 0.980 139 Q CA 1.039 56.760 55.803 -0.138 0.000 0.868 139 Q CB -0.552 28.126 28.738 -0.101 0.000 0.920 139 Q HN 0.676 nan 8.270 nan 0.000 0.427 140 A N 1.178 123.889 122.820 -0.181 0.000 1.724 140 A HA -0.361 3.959 4.320 -0.000 0.000 0.348 140 A C 1.796 179.211 177.584 -0.281 0.000 4.921 140 A CA 2.661 54.493 52.037 -0.342 0.000 1.023 140 A CB -1.730 16.661 19.000 -1.016 0.000 0.540 140 A HN 0.486 nan 8.150 nan 0.000 0.472 141 I N 0.844 121.186 120.570 -0.379 0.000 2.113 141 I HA -0.190 3.980 4.170 -0.000 0.000 0.238 141 I C 2.327 178.378 176.117 -0.110 0.000 1.070 141 I CA 1.901 63.079 61.300 -0.202 0.000 1.332 141 I CB -2.012 35.900 38.000 -0.147 0.000 1.044 141 I HN 0.715 nan 8.210 nan 0.000 0.402 142 E N 0.629 120.771 120.200 -0.096 0.000 2.076 142 E HA -0.220 4.129 4.350 -0.000 0.000 0.252 142 E C 1.641 178.206 176.600 -0.059 0.000 0.882 142 E CA 1.901 58.265 56.400 -0.060 0.000 1.278 142 E CB -0.950 28.718 29.700 -0.052 0.000 0.848 142 E HN 0.276 nan 8.360 nan 0.000 0.603 143 T N 1.187 115.689 114.554 -0.087 0.000 5.613 143 T HA -0.397 3.952 4.350 -0.000 0.000 0.231 143 T C 1.834 176.424 174.700 -0.182 0.000 1.470 143 T CA 3.019 65.000 62.100 -0.198 0.000 1.430 143 T CB -1.392 67.133 68.868 -0.572 0.000 1.546 143 T HN 0.569 nan 8.240 nan 0.000 0.702 144 A N 1.298 124.034 122.820 -0.140 0.000 1.845 144 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 144 A C 2.281 179.886 177.584 0.035 0.000 1.195 144 A CA 2.511 54.552 52.037 0.007 0.000 0.616 144 A CB -0.700 18.325 19.000 0.041 0.000 0.832 144 A HN 0.632 nan 8.150 nan 0.000 0.443 145 R N -0.362 120.106 120.500 -0.053 0.000 2.115 145 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 145 R C 2.116 178.466 176.300 0.083 0.000 1.111 145 R CA 1.276 57.362 56.100 -0.023 0.000 0.976 145 R CB -0.477 29.797 30.300 -0.044 0.000 0.870 145 R HN 0.441 nan 8.270 nan 0.000 0.445 146 A N 1.338 124.222 122.820 0.106 0.000 1.952 146 A HA -0.221 4.099 4.320 -0.000 0.000 0.206 146 A C 1.229 178.934 177.584 0.203 0.000 1.213 146 A CA 1.621 53.724 52.037 0.110 0.000 0.690 146 A CB -1.540 17.524 19.000 0.106 0.000 0.854 146 A HN 0.593 nan 8.150 nan 0.000 0.485 147 W N -1.099 120.220 121.300 0.031 0.000 2.248 147 W HA -0.363 4.297 4.660 -0.000 0.000 0.359 147 W C 2.583 179.291 176.519 0.315 0.000 1.690 147 W CA 3.325 60.815 57.345 0.242 0.000 1.776 147 W CB -1.749 27.894 29.460 0.306 0.000 0.947 147 W HN 0.490 nan 8.180 nan 0.000 0.469 148 T N 0.157 115.051 114.554 0.567 0.000 2.616 148 T HA -0.382 3.968 4.350 -0.000 0.000 0.261 148 T C 1.636 176.438 174.700 0.170 0.000 1.105 148 T CA 2.847 65.168 62.100 0.367 0.000 1.159 148 T CB -0.505 68.539 68.868 0.293 0.000 0.856 148 T HN 0.267 nan 8.240 nan 0.000 0.449 149 R N 0.472 121.033 120.500 0.103 0.000 2.092 149 R HA 0.050 4.390 4.340 -0.000 0.000 0.226 149 R C 2.570 178.813 176.300 -0.095 0.000 1.140 149 R CA 1.374 57.476 56.100 0.003 0.000 0.910 149 R CB -1.174 29.117 30.300 -0.016 0.000 0.822 149 R HN 0.298 nan 8.270 nan 0.000 0.433 150 L N -0.334 120.746 121.223 -0.240 0.000 2.095 150 L HA -0.334 4.005 4.340 -0.000 0.000 0.229 150 L C 1.690 178.323 176.870 -0.395 0.000 1.097 150 L CA 2.027 56.523 54.840 -0.575 0.000 0.813 150 L CB -0.148 41.097 42.059 -1.357 0.000 0.907 150 L HN 0.340 nan 8.230 nan 0.000 0.445 151 Y N -4.401 115.866 120.300 -0.055 0.000 2.435 151 Y HA 0.295 4.845 4.550 -0.000 0.000 0.270 151 Y C 1.599 177.445 175.900 -0.090 0.000 1.093 151 Y CA 0.161 58.227 58.100 -0.057 0.000 1.226 151 Y CB 0.323 38.774 38.460 -0.016 0.000 1.289 151 Y HN 0.048 nan 8.280 nan 0.000 0.529 152 A N -0.163 122.672 122.820 0.025 0.000 2.348 152 A HA 0.356 4.676 4.320 -0.000 0.000 0.224 152 A C 0.378 177.868 177.584 -0.155 0.000 1.227 152 A CA 0.087 51.945 52.037 -0.298 0.000 0.885 152 A CB -0.076 18.504 19.000 -0.700 0.000 0.933 152 A HN 0.215 nan 8.150 nan 0.000 0.506 153 M N 2.073 121.641 119.600 -0.053 0.000 2.227 153 M HA 0.202 4.682 4.480 -0.000 0.000 0.335 153 M C -0.278 176.007 176.300 -0.024 0.000 1.053 153 M CA -0.693 54.589 55.300 -0.031 0.000 0.973 153 M CB 1.192 33.786 32.600 -0.010 0.000 1.623 153 M HN 0.532 nan 8.290 nan 0.000 0.434 154 N N 3.968 122.660 118.700 -0.014 0.000 2.985 154 N HA -0.210 4.530 4.740 -0.000 0.000 0.303 154 N C -1.118 174.386 175.510 -0.009 0.000 1.067 154 N CA 0.483 53.528 53.050 -0.008 0.000 0.835 154 N CB -0.963 37.523 38.487 -0.001 0.000 0.965 154 N HN 0.699 nan 8.380 nan 0.000 0.616 155 N N 2.110 120.805 118.700 -0.008 0.000 3.050 155 N HA 0.125 4.865 4.740 -0.000 0.000 0.289 155 N C 0.722 176.235 175.510 0.005 0.000 1.209 155 N CA -0.323 52.729 53.050 0.004 0.000 1.154 155 N CB 0.032 38.525 38.487 0.010 0.000 1.444 155 N HN 0.450 nan 8.380 nan 0.000 0.529 156 I N 0.000 120.572 120.570 0.003 0.000 2.984 156 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 156 I CA 0.000 61.303 61.300 0.004 0.000 1.566 156 I CB 0.000 38.000 38.000 0.001 0.000 1.214 156 I HN 0.000 nan 8.210 nan 0.000 0.494