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 1cd9_1_D DATA FIRST_RESID 2 DATA SEQUENCE GYPPASPSNL ScLMHLTTNS LVcQWEPGPE THLPTSFILK SFRSRADcQY DATA SEQUENCE QGDTIPDcVA KKRQNNcSIP RKNLLLYQYM AIWVQAENML GSSESPKLcL DATA SEQUENCE DPMDVVKLEP PMLQALDXXX XXXXXQPGcL WLSWKPWKPS EYMEQEcELR DATA SEQUENCE YQPQLKGANW TLVFHLPSSK DQFELcGLHQ APVYTLQMRc IRSSLPGFWS DATA SEQUENCE PWSPGLQLRP TM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.540 174.900 -0.600 0.000 0.946 2 G CA 0.000 44.788 45.100 -0.520 0.000 0.502 3 Y N -1.140 119.175 120.300 0.025 0.000 2.527 3 Y HA 0.318 4.868 4.550 0.000 0.000 0.247 3 Y C -2.088 173.819 175.900 0.011 0.000 1.138 3 Y CA -1.225 56.888 58.100 0.023 0.000 1.228 3 Y CB 0.182 38.652 38.460 0.017 0.000 1.252 3 Y HN 0.227 nan 8.280 nan 0.000 0.531 4 P HA 0.101 nan 4.420 nan 0.000 0.276 4 P C -2.402 174.930 177.300 0.052 0.000 1.243 4 P CA -0.982 62.158 63.100 0.067 0.000 0.768 4 P CB 0.435 32.157 31.700 0.038 0.000 0.856 5 P HA 0.120 nan 4.420 nan 0.000 0.267 5 P C -0.731 176.589 177.300 0.034 0.000 1.205 5 P CA 0.086 63.203 63.100 0.027 0.000 0.765 5 P CB 0.699 32.381 31.700 -0.030 0.000 0.828 6 A N 3.486 126.339 122.820 0.056 0.000 2.282 6 A HA 0.478 4.798 4.320 0.000 0.000 0.319 6 A C 0.334 177.959 177.584 0.068 0.000 1.121 6 A CA -0.582 51.489 52.037 0.055 0.000 0.836 6 A CB 0.196 19.230 19.000 0.057 0.000 1.146 6 A HN 0.571 nan 8.150 nan 0.000 0.494 7 S N 2.157 117.891 115.700 0.057 0.000 2.571 7 S HA 0.301 4.771 4.470 0.000 0.000 0.297 7 S C -2.377 172.275 174.600 0.087 0.000 1.234 7 S CA -0.698 57.539 58.200 0.062 0.000 1.120 7 S CB -0.632 62.595 63.200 0.045 0.000 0.923 7 S HN 0.516 nan 8.310 nan 0.000 0.504 8 P HA 0.256 nan 4.420 nan 0.000 0.270 8 P C -0.043 177.333 177.300 0.126 0.000 1.223 8 P CA -0.300 62.884 63.100 0.139 0.000 0.785 8 P CB 0.620 32.391 31.700 0.118 0.000 0.923 9 S N 0.068 115.856 115.700 0.147 0.000 2.806 9 S HA 0.459 4.929 4.470 0.000 0.000 0.306 9 S C -0.180 174.499 174.600 0.133 0.000 1.167 9 S CA -0.725 57.548 58.200 0.122 0.000 0.847 9 S CB 0.461 63.714 63.200 0.089 0.000 1.216 9 S HN 0.379 nan 8.310 nan 0.000 0.532 10 N N -0.264 118.494 118.700 0.098 0.000 2.707 10 N HA -0.167 4.573 4.740 0.000 0.000 0.253 10 N C -0.737 174.835 175.510 0.103 0.000 0.998 10 N CA 0.490 53.588 53.050 0.080 0.000 0.751 10 N CB -1.549 36.969 38.487 0.052 0.000 0.920 10 N HN 0.800 nan 8.380 nan 0.000 0.539 11 L N 0.643 121.947 121.223 0.134 0.000 2.319 11 L HA 0.467 4.807 4.340 0.000 0.000 0.280 11 L C 0.343 177.284 176.870 0.118 0.000 1.099 11 L CA 0.027 54.969 54.840 0.170 0.000 0.828 11 L CB 0.912 43.084 42.059 0.188 0.000 1.150 11 L HN 0.330 nan 8.230 nan 0.000 0.442 12 S N 4.318 120.077 115.700 0.098 0.000 2.595 12 S HA 0.851 5.321 4.470 0.000 0.000 0.281 12 S C -0.963 173.678 174.600 0.068 0.000 1.117 12 S CA -0.775 57.464 58.200 0.065 0.000 0.873 12 S CB 1.455 64.657 63.200 0.004 0.000 1.108 12 S HN 0.754 nan 8.310 nan 0.000 0.477 13 c N 1.816 120.461 118.600 0.074 0.000 2.698 13 c HA 0.745 5.315 4.570 0.000 0.000 0.309 13 c C -0.911 173.231 174.090 0.087 0.000 1.186 13 c CA -0.707 55.671 56.329 0.082 0.000 1.474 13 c CB 0.859 43.423 42.510 0.091 0.000 2.020 13 c HN 0.909 nan 8.230 nan 0.000 0.474 14 L N 2.609 123.892 121.223 0.101 0.000 2.408 14 L HA 0.537 4.877 4.340 0.000 0.000 0.268 14 L C -0.548 176.411 176.870 0.149 0.000 0.986 14 L CA -0.573 54.322 54.840 0.092 0.000 0.820 14 L CB 1.844 43.908 42.059 0.008 0.000 1.303 14 L HN 0.596 nan 8.230 nan 0.000 0.411 15 M N 2.821 122.476 119.600 0.093 0.000 2.105 15 M HA 0.271 4.751 4.480 0.000 0.000 0.350 15 M C -0.872 175.479 176.300 0.085 0.000 1.308 15 M CA 0.222 55.585 55.300 0.105 0.000 1.108 15 M CB -0.014 32.620 32.600 0.056 0.000 1.622 15 M HN 0.273 nan 8.290 nan 0.000 0.468 16 H N 5.333 124.449 119.070 0.077 0.000 2.705 16 H HA 0.290 4.846 4.556 0.000 0.000 0.291 16 H C 0.649 176.053 175.328 0.127 0.000 1.085 16 H CA -0.008 56.108 56.048 0.113 0.000 1.357 16 H CB 0.665 30.475 29.762 0.080 0.000 1.419 16 H HN 0.786 nan 8.280 nan 0.000 0.462 17 L N 1.790 123.154 121.223 0.235 0.000 2.376 17 L HA -0.107 4.233 4.340 0.000 0.000 0.219 17 L C 2.039 178.980 176.870 0.117 0.000 1.133 17 L CA 1.219 56.151 54.840 0.153 0.000 0.816 17 L CB -0.303 41.813 42.059 0.096 0.000 0.933 17 L HN 0.704 nan 8.230 nan 0.000 0.449 18 T N -4.138 110.547 114.554 0.219 0.000 2.812 18 T HA -0.141 4.209 4.350 0.000 0.000 0.264 18 T C 1.721 176.493 174.700 0.120 0.000 1.042 18 T CA 1.539 63.744 62.100 0.176 0.000 1.140 18 T CB -0.579 68.453 68.868 0.274 0.000 0.870 18 T HN 0.394 nan 8.240 nan 0.000 0.445 19 T N -1.266 113.371 114.554 0.138 0.000 3.069 19 T HA 0.228 4.578 4.350 0.000 0.000 0.252 19 T C 0.700 175.440 174.700 0.066 0.000 1.053 19 T CA -0.057 62.090 62.100 0.079 0.000 0.964 19 T CB -0.839 68.056 68.868 0.046 0.000 1.005 19 T HN 0.570 nan 8.240 nan 0.000 0.532 20 N N 1.524 120.277 118.700 0.089 0.000 2.688 20 N HA -0.185 4.555 4.740 0.000 0.000 0.258 20 N C -0.971 174.573 175.510 0.056 0.000 1.016 20 N CA 0.494 53.583 53.050 0.064 0.000 0.747 20 N CB -0.956 37.549 38.487 0.030 0.000 0.895 20 N HN 0.812 nan 8.380 nan 0.000 0.543 21 S N -0.267 115.482 115.700 0.082 0.000 2.537 21 S HA 0.485 4.955 4.470 0.000 0.000 0.270 21 S C -0.710 173.943 174.600 0.088 0.000 1.142 21 S CA -1.071 57.163 58.200 0.057 0.000 0.870 21 S CB 2.231 65.445 63.200 0.023 0.000 1.112 21 S HN 0.251 nan 8.310 nan 0.000 0.466 22 L N 2.790 124.051 121.223 0.063 0.000 2.278 22 L HA 0.602 4.942 4.340 0.000 0.000 0.287 22 L C -1.010 175.899 176.870 0.066 0.000 1.072 22 L CA -0.086 54.801 54.840 0.078 0.000 0.819 22 L CB 0.622 42.708 42.059 0.045 0.000 1.176 22 L HN 0.656 nan 8.230 nan 0.000 0.435 23 V N 5.286 125.258 119.914 0.096 0.000 2.370 23 V HA 0.371 4.491 4.120 0.000 0.000 0.279 23 V C -0.285 175.838 176.094 0.048 0.000 1.029 23 V CA -0.463 61.855 62.300 0.030 0.000 0.870 23 V CB 1.144 32.925 31.823 -0.070 0.000 0.984 23 V HN 0.880 nan 8.190 nan 0.000 0.451 24 c N 5.521 124.148 118.600 0.045 0.000 2.417 24 c HA 0.759 5.329 4.570 0.000 0.000 0.324 24 c C -0.065 174.026 174.090 0.002 0.000 1.240 24 c CA -0.889 55.491 56.329 0.085 0.000 1.632 24 c CB 1.055 43.669 42.510 0.173 0.000 2.241 24 c HN 0.966 nan 8.230 nan 0.000 0.499 25 Q N 1.689 121.459 119.800 -0.050 0.000 2.423 25 Q HA 0.839 5.179 4.340 0.000 0.000 0.278 25 Q C -1.371 174.562 176.000 -0.112 0.000 1.097 25 Q CA -0.571 55.029 55.803 -0.340 0.000 0.809 25 Q CB 2.105 30.659 28.738 -0.307 0.000 1.391 25 Q HN 0.873 nan 8.270 nan 0.000 0.428 26 W N -0.301 120.946 121.300 -0.088 0.000 3.039 26 W HA 0.702 5.363 4.660 0.000 0.000 0.354 26 W C -1.259 175.205 176.519 -0.092 0.000 1.206 26 W CA -0.977 56.325 57.345 -0.071 0.000 1.134 26 W CB 0.891 30.313 29.460 -0.062 0.000 1.493 26 W HN 0.640 nan 8.180 nan 0.000 0.591 27 E N 2.375 122.728 120.200 0.255 0.000 2.145 27 E HA 0.416 4.766 4.350 0.000 0.000 0.262 27 E C -1.788 174.966 176.600 0.256 0.000 0.883 27 E CA -2.711 53.781 56.400 0.152 0.000 0.748 27 E CB 1.826 31.582 29.700 0.093 0.000 1.140 27 E HN 0.178 nan 8.360 nan 0.000 0.417 28 P HA 0.086 nan 4.420 nan 0.000 0.217 28 P C 0.644 178.087 177.300 0.238 0.000 1.154 28 P CA 1.481 64.773 63.100 0.321 0.000 0.841 28 P CB 0.266 32.159 31.700 0.322 0.000 0.788 29 G N -0.036 108.862 108.800 0.163 0.000 2.503 29 G HA2 -0.139 3.821 3.960 0.000 0.000 0.235 29 G HA3 -0.139 3.821 3.960 0.000 0.000 0.235 29 G C -2.396 172.576 174.900 0.119 0.000 1.179 29 G CA -0.370 44.803 45.100 0.121 0.000 0.944 29 G HN 0.195 nan 8.290 nan 0.000 0.580 30 P HA 0.313 nan 4.420 nan 0.000 0.257 30 P C -0.172 177.199 177.300 0.119 0.000 1.153 30 P CA 0.957 64.112 63.100 0.091 0.000 0.762 30 P CB 0.523 32.267 31.700 0.074 0.000 0.743 31 E N 3.479 123.742 120.200 0.106 0.000 1.881 31 E HA 0.050 4.400 4.350 0.000 0.000 0.264 31 E C -0.456 176.231 176.600 0.146 0.000 1.243 31 E CA -0.021 56.453 56.400 0.123 0.000 0.965 31 E CB -0.594 29.160 29.700 0.091 0.000 1.055 31 E HN 0.298 nan 8.360 nan 0.000 0.412 32 T N 3.790 118.447 114.554 0.173 0.000 2.860 32 T HA -0.032 4.318 4.350 0.000 0.000 0.299 32 T C 0.386 175.237 174.700 0.251 0.000 1.045 32 T CA -0.168 62.066 62.100 0.224 0.000 1.071 32 T CB 0.452 69.434 68.868 0.190 0.000 0.985 32 T HN 0.514 nan 8.240 nan 0.000 0.537 33 H N 0.839 120.002 119.070 0.155 0.000 2.507 33 H HA 0.464 5.020 4.556 0.000 0.000 0.294 33 H C -0.444 174.871 175.328 -0.021 0.000 1.064 33 H CA -0.448 55.641 56.048 0.068 0.000 1.138 33 H CB -0.659 29.158 29.762 0.092 0.000 1.515 33 H HN 0.302 nan 8.280 nan 0.000 0.547 34 L N 0.443 121.656 121.223 -0.017 0.000 2.354 34 L HA 0.426 4.766 4.340 0.000 0.000 0.264 34 L C -2.091 174.746 176.870 -0.054 0.000 1.008 34 L CA -2.482 52.283 54.840 -0.125 0.000 0.819 34 L CB 2.109 44.067 42.059 -0.168 0.000 1.339 34 L HN 0.007 nan 8.230 nan 0.000 0.420 35 P HA -0.000 nan 4.420 nan 0.000 0.257 35 P C -0.383 176.885 177.300 -0.054 0.000 1.269 35 P CA 0.515 63.589 63.100 -0.043 0.000 1.122 35 P CB 0.138 31.808 31.700 -0.050 0.000 1.285 36 T N 1.377 115.898 114.554 -0.056 0.000 2.923 36 T HA 0.694 5.044 4.350 0.000 0.000 0.281 36 T C -0.396 174.210 174.700 -0.155 0.000 0.995 36 T CA -0.410 61.607 62.100 -0.138 0.000 0.985 36 T CB 0.626 69.376 68.868 -0.196 0.000 1.114 36 T HN 0.260 nan 8.240 nan 0.000 0.548 37 S N 0.936 116.454 115.700 -0.303 0.000 2.535 37 S HA 0.683 5.153 4.470 0.000 0.000 0.272 37 S C -1.709 172.669 174.600 -0.371 0.000 1.149 37 S CA -0.889 57.192 58.200 -0.198 0.000 0.888 37 S CB 0.755 63.911 63.200 -0.074 0.000 1.110 37 S HN 0.485 nan 8.310 nan 0.000 0.463 38 F N 1.593 121.550 119.950 0.013 0.000 2.482 38 F HA 0.675 5.202 4.527 0.000 0.000 0.331 38 F C -0.016 175.716 175.800 -0.114 0.000 1.115 38 F CA -0.852 57.093 58.000 -0.091 0.000 0.955 38 F CB 1.700 40.663 39.000 -0.061 0.000 1.136 38 F HN 0.505 nan 8.300 nan 0.000 0.452 39 I N 4.483 125.029 120.570 -0.039 0.000 2.439 39 I HA 0.227 4.397 4.170 0.000 0.000 0.285 39 I C -1.168 174.822 176.117 -0.212 0.000 1.021 39 I CA -0.975 60.278 61.300 -0.079 0.000 1.091 39 I CB 1.935 39.897 38.000 -0.064 0.000 1.242 39 I HN 0.351 nan 8.210 nan 0.000 0.439 40 L N 8.436 129.544 121.223 -0.193 0.000 2.385 40 L HA 0.300 4.640 4.340 0.000 0.000 0.281 40 L C -0.214 176.449 176.870 -0.345 0.000 1.106 40 L CA 0.495 55.178 54.840 -0.262 0.000 0.856 40 L CB -0.280 41.738 42.059 -0.069 0.000 1.186 40 L HN 0.444 nan 8.230 nan 0.000 0.453 41 K N 3.432 123.438 120.400 -0.656 0.000 2.156 41 K HA 0.808 5.128 4.320 0.000 0.000 0.250 41 K C -0.662 175.259 176.600 -1.131 0.000 0.955 41 K CA -0.605 55.168 56.287 -0.857 0.000 0.855 41 K CB 1.859 33.736 32.500 -1.038 0.000 1.101 41 K HN 0.772 nan 8.250 nan 0.000 0.434 42 S N 0.536 115.801 115.700 -0.725 0.000 2.595 42 S HA 0.692 5.163 4.470 0.000 0.000 0.270 42 S C -1.295 173.300 174.600 -0.007 0.000 1.145 42 S CA -1.157 56.767 58.200 -0.461 0.000 0.825 42 S CB 0.814 63.851 63.200 -0.271 0.000 1.107 42 S HN 0.574 nan 8.310 nan 0.000 0.461 43 F N -1.268 118.745 119.950 0.106 0.000 2.628 43 F HA 0.743 5.270 4.527 0.000 0.000 0.309 43 F C -0.561 175.332 175.800 0.156 0.000 1.108 43 F CA -1.255 56.836 58.000 0.151 0.000 0.971 43 F CB 1.149 40.285 39.000 0.227 0.000 1.279 43 F HN 0.697 nan 8.300 nan 0.000 0.441 44 R N 2.078 122.807 120.500 0.382 0.000 2.643 44 R HA 0.545 4.885 4.340 0.000 0.000 0.270 44 R C -0.081 176.482 176.300 0.438 0.000 1.061 44 R CA 0.063 56.328 56.100 0.275 0.000 1.107 44 R CB 1.159 31.573 30.300 0.189 0.000 0.999 44 R HN 0.907 nan 8.270 nan 0.000 0.460 45 S N 0.335 116.200 115.700 0.274 0.000 3.121 45 S HA 0.558 5.028 4.470 0.000 0.000 0.324 45 S C -1.085 173.536 174.600 0.036 0.000 1.192 45 S CA -0.815 57.564 58.200 0.299 0.000 0.937 45 S CB 1.262 64.700 63.200 0.396 0.000 1.336 45 S HN 0.502 nan 8.310 nan 0.000 0.664 46 R N -0.145 120.372 120.500 0.029 0.000 2.922 46 R HA 0.701 5.041 4.340 0.000 0.000 0.256 46 R C -0.522 175.822 176.300 0.073 0.000 1.138 46 R CA -0.491 55.615 56.100 0.010 0.000 0.995 46 R CB 1.053 31.271 30.300 -0.136 0.000 1.226 46 R HN 0.800 nan 8.270 nan 0.000 0.481 47 A N 1.027 123.877 122.820 0.050 0.000 2.586 47 A HA 0.046 4.366 4.320 0.000 0.000 0.231 47 A C -0.118 177.313 177.584 -0.256 0.000 1.055 47 A CA 0.896 52.701 52.037 -0.388 0.000 0.756 47 A CB -0.152 18.660 19.000 -0.314 0.000 0.988 47 A HN 0.813 nan 8.150 nan 0.000 0.509 48 D N -1.109 119.080 120.400 -0.351 0.000 2.946 48 D HA -0.201 4.439 4.640 0.000 0.000 0.202 48 D C 0.524 176.790 176.300 -0.058 0.000 1.068 48 D CA 1.296 55.198 54.000 -0.163 0.000 1.011 48 D CB -2.354 38.389 40.800 -0.096 0.000 1.105 48 D HN 1.238 nan 8.370 nan 0.000 0.425 49 c N 0.343 118.929 118.600 -0.022 0.000 4.268 49 c HA -0.240 4.330 4.570 0.000 0.000 0.299 49 c C 0.489 174.690 174.090 0.184 0.000 1.429 49 c CA 0.898 57.286 56.329 0.097 0.000 2.018 49 c CB -2.291 40.250 42.510 0.052 0.000 1.277 49 c HN 0.427 nan 8.230 nan 0.000 0.767 50 Q N -0.443 119.455 119.800 0.163 0.000 2.508 50 Q HA 0.607 4.947 4.340 0.000 0.000 0.247 50 Q C -0.529 175.627 176.000 0.259 0.000 1.047 50 Q CA -0.184 55.720 55.803 0.167 0.000 0.783 50 Q CB 1.352 30.144 28.738 0.090 0.000 1.172 50 Q HN 0.650 nan 8.270 nan 0.000 0.515 51 Y N 0.890 121.254 120.300 0.105 0.000 1.856 51 Y HA -0.073 4.477 4.550 0.000 0.000 0.307 51 Y C -1.683 174.268 175.900 0.084 0.000 1.171 51 Y CA -0.440 57.704 58.100 0.073 0.000 1.822 51 Y CB 0.231 38.747 38.460 0.093 0.000 1.243 51 Y HN 0.482 nan 8.280 nan 0.000 0.374 52 Q N 4.871 124.614 119.800 -0.095 0.000 2.381 52 Q HA 0.464 4.804 4.340 0.000 0.000 0.243 52 Q C 0.627 176.463 176.000 -0.273 0.000 1.154 52 Q CA 0.521 56.065 55.803 -0.431 0.000 0.899 52 Q CB 0.619 28.974 28.738 -0.639 0.000 1.396 52 Q HN 0.790 nan 8.270 nan 0.000 0.485 53 G N 2.585 111.507 108.800 0.204 0.000 2.504 53 G HA2 -0.010 3.950 3.960 0.000 0.000 0.257 53 G HA3 -0.010 3.950 3.960 0.000 0.000 0.257 53 G C -0.713 174.308 174.900 0.203 0.000 1.451 53 G CA -0.590 44.732 45.100 0.370 0.000 1.059 53 G HN 0.686 nan 8.290 nan 0.000 0.550 54 D N -0.386 120.156 120.400 0.236 0.000 2.450 54 D HA 0.250 4.890 4.640 0.000 0.000 0.247 54 D C 0.541 176.966 176.300 0.208 0.000 1.162 54 D CA 0.393 54.493 54.000 0.166 0.000 0.879 54 D CB 0.369 41.250 40.800 0.135 0.000 1.163 54 D HN 0.097 nan 8.370 nan 0.000 0.472 55 T N 4.516 119.167 114.554 0.161 0.000 2.853 55 T HA 0.176 4.526 4.350 0.000 0.000 0.298 55 T C 0.569 175.346 174.700 0.129 0.000 0.978 55 T CA -0.102 62.109 62.100 0.186 0.000 1.152 55 T CB 0.110 69.055 68.868 0.129 0.000 0.914 55 T HN 0.232 nan 8.240 nan 0.000 0.539 56 I N 5.913 126.555 120.570 0.119 0.000 2.396 56 I HA 0.255 4.425 4.170 0.000 0.000 0.292 56 I C -1.916 174.210 176.117 0.016 0.000 0.999 56 I CA -2.647 58.685 61.300 0.053 0.000 1.310 56 I CB 1.080 39.095 38.000 0.025 0.000 1.404 56 I HN 0.337 nan 8.210 nan 0.000 0.496 57 P HA -0.066 nan 4.420 nan 0.000 0.261 57 P C -0.984 176.300 177.300 -0.028 0.000 1.173 57 P CA 0.150 63.250 63.100 -0.001 0.000 0.760 57 P CB 0.225 31.928 31.700 0.004 0.000 0.783 58 D N 1.611 121.991 120.400 -0.034 0.000 2.443 58 D HA 0.002 4.642 4.640 0.000 0.000 0.239 58 D C -0.033 176.244 176.300 -0.038 0.000 1.136 58 D CA 0.258 54.221 54.000 -0.062 0.000 0.879 58 D CB 0.244 41.015 40.800 -0.048 0.000 1.195 58 D HN 0.238 nan 8.370 nan 0.000 0.443 59 c N 3.478 122.052 118.600 -0.044 0.000 2.271 59 c HA 0.424 4.994 4.570 0.000 0.000 0.323 59 c C -0.112 173.995 174.090 0.028 0.000 1.245 59 c CA -0.711 55.618 56.329 0.000 0.000 1.548 59 c CB -0.890 41.627 42.510 0.012 0.000 2.214 59 c HN 0.397 nan 8.230 nan 0.000 0.477 60 V N 5.243 125.182 119.914 0.042 0.000 2.432 60 V HA 0.683 4.803 4.120 0.000 0.000 0.271 60 V C 0.734 176.899 176.094 0.118 0.000 1.046 60 V CA -0.368 61.975 62.300 0.072 0.000 0.945 60 V CB 0.297 32.151 31.823 0.052 0.000 0.992 60 V HN 1.096 nan 8.190 nan 0.000 0.471 61 A N 4.133 127.074 122.820 0.202 0.000 2.498 61 A HA 0.569 4.889 4.320 0.000 0.000 0.239 61 A C 0.886 178.574 177.584 0.173 0.000 1.068 61 A CA 0.378 52.567 52.037 0.253 0.000 0.766 61 A CB -0.226 19.057 19.000 0.472 0.000 1.003 61 A HN 1.733 nan 8.150 nan 0.000 0.497 62 K N 1.252 121.717 120.400 0.108 0.000 2.276 62 K HA 0.484 4.804 4.320 0.000 0.000 0.259 62 K C 1.589 178.246 176.600 0.096 0.000 1.001 62 K CA 0.813 57.145 56.287 0.074 0.000 0.927 62 K CB -0.626 31.893 32.500 0.031 0.000 0.969 62 K HN 1.617 nan 8.250 nan 0.000 0.490 63 K N 0.551 121.000 120.400 0.082 0.000 2.013 63 K HA -0.258 4.062 4.320 0.000 0.000 0.225 63 K C 2.708 179.366 176.600 0.096 0.000 1.056 63 K CA 3.681 60.023 56.287 0.091 0.000 0.971 63 K CB -1.560 30.977 32.500 0.062 0.000 0.731 63 K HN 1.148 nan 8.250 nan 0.000 0.450 64 R N 0.508 121.040 120.500 0.053 0.000 2.090 64 R HA 0.118 4.458 4.340 0.000 0.000 0.219 64 R C 1.769 178.065 176.300 -0.007 0.000 1.100 64 R CA 0.833 56.953 56.100 0.035 0.000 0.991 64 R CB -0.584 29.725 30.300 0.014 0.000 0.893 64 R HN 0.705 nan 8.270 nan 0.000 0.443 65 Q N 1.910 121.689 119.800 -0.035 0.000 2.300 65 Q HA 0.071 4.411 4.340 0.000 0.000 0.280 65 Q C -0.935 174.951 176.000 -0.189 0.000 1.033 65 Q CA 0.113 55.847 55.803 -0.115 0.000 0.903 65 Q CB 0.825 29.500 28.738 -0.107 0.000 1.195 65 Q HN 0.392 nan 8.270 nan 0.000 0.386 66 N N 3.387 121.852 118.700 -0.391 0.000 3.228 66 N HA 0.109 4.849 4.740 0.000 0.000 0.289 66 N C -1.090 173.554 175.510 -1.443 0.000 1.419 66 N CA -0.147 52.427 53.050 -0.794 0.000 1.088 66 N CB -0.018 38.004 38.487 -0.774 0.000 1.357 66 N HN 0.591 nan 8.380 nan 0.000 0.504 67 N N -1.120 116.923 118.700 -1.094 0.000 3.265 67 N HA 0.306 5.046 4.740 0.000 0.000 0.235 67 N C -1.812 173.572 175.510 -0.209 0.000 1.343 67 N CA -0.707 51.817 53.050 -0.875 0.000 0.904 67 N CB 0.907 39.089 38.487 -0.508 0.000 1.492 67 N HN -0.048 nan 8.380 nan 0.000 0.504 68 c N 0.109 118.721 118.600 0.020 0.000 3.173 68 c HA 0.858 5.428 4.570 0.000 0.000 0.310 68 c C -1.019 173.099 174.090 0.047 0.000 1.306 68 c CA -0.309 56.081 56.329 0.103 0.000 1.426 68 c CB 1.672 44.318 42.510 0.226 0.000 1.800 68 c HN 0.776 nan 8.230 nan 0.000 0.470 69 S N 2.866 118.577 115.700 0.018 0.000 2.478 69 S HA 0.719 5.189 4.470 0.000 0.000 0.312 69 S C -0.994 173.612 174.600 0.009 0.000 1.094 69 S CA -0.454 57.745 58.200 -0.002 0.000 1.081 69 S CB 0.446 63.625 63.200 -0.036 0.000 1.007 69 S HN 0.551 nan 8.310 nan 0.000 0.475 70 I N 7.323 127.900 120.570 0.013 0.000 2.304 70 I HA 0.340 4.510 4.170 0.000 0.000 0.291 70 I C -1.878 174.245 176.117 0.010 0.000 1.018 70 I CA -2.337 58.968 61.300 0.008 0.000 1.260 70 I CB 1.514 39.516 38.000 0.002 0.000 1.390 70 I HN 0.481 nan 8.210 nan 0.000 0.475 71 P HA 0.012 nan 4.420 nan 0.000 0.269 71 P C 0.236 177.542 177.300 0.010 0.000 1.209 71 P CA -0.331 62.774 63.100 0.009 0.000 0.776 71 P CB 0.757 32.461 31.700 0.007 0.000 0.876 72 R N 4.009 124.516 120.500 0.012 0.000 2.241 72 R HA -0.162 4.178 4.340 0.000 0.000 0.224 72 R C 1.787 178.091 176.300 0.006 0.000 1.101 72 R CA 1.765 57.870 56.100 0.008 0.000 0.995 72 R CB -0.742 29.563 30.300 0.007 0.000 0.870 72 R HN 0.420 nan 8.270 nan 0.000 0.463 73 K N -0.069 120.335 120.400 0.007 0.000 2.280 73 K HA -0.098 4.222 4.320 0.000 0.000 0.202 73 K C 0.746 177.352 176.600 0.010 0.000 1.047 73 K CA 1.862 58.153 56.287 0.007 0.000 0.942 73 K CB -0.198 32.306 32.500 0.007 0.000 0.739 73 K HN 0.438 nan 8.250 nan 0.000 0.457 74 N N 0.312 119.018 118.700 0.011 0.000 2.299 74 N HA 0.158 4.898 4.740 0.000 0.000 0.187 74 N C -0.402 175.117 175.510 0.015 0.000 1.099 74 N CA -0.323 52.735 53.050 0.014 0.000 0.867 74 N CB 0.257 38.750 38.487 0.011 0.000 0.974 74 N HN 0.049 nan 8.380 nan 0.000 0.477 75 L N 1.141 122.370 121.223 0.010 0.000 2.344 75 L HA 0.454 4.794 4.340 0.000 0.000 0.272 75 L C -0.635 176.240 176.870 0.008 0.000 1.035 75 L CA -1.010 53.834 54.840 0.006 0.000 0.807 75 L CB 1.361 43.417 42.059 -0.006 0.000 1.237 75 L HN -0.024 nan 8.230 nan 0.000 0.442 76 L N 3.367 124.594 121.223 0.007 0.000 2.301 76 L HA 0.461 4.801 4.340 0.000 0.000 0.278 76 L C -0.528 176.339 176.870 -0.005 0.000 1.022 76 L CA -0.053 54.795 54.840 0.013 0.000 0.854 76 L CB 0.523 42.596 42.059 0.023 0.000 1.226 76 L HN 0.384 nan 8.230 nan 0.000 0.429 77 L N 5.677 126.904 121.223 0.006 0.000 2.467 77 L HA 0.153 4.493 4.340 0.000 0.000 0.270 77 L C 0.168 177.073 176.870 0.058 0.000 1.205 77 L CA -0.352 54.460 54.840 -0.047 0.000 0.828 77 L CB -0.120 41.925 42.059 -0.024 0.000 1.101 77 L HN 0.713 nan 8.230 nan 0.000 0.479 78 Y N -0.570 119.664 120.300 -0.109 0.000 4.272 78 Y HA -0.230 4.320 4.550 0.000 0.000 0.232 78 Y C 0.144 175.936 175.900 -0.181 0.000 1.149 78 Y CA 0.337 58.351 58.100 -0.142 0.000 1.961 78 Y CB -1.565 36.837 38.460 -0.097 0.000 1.611 78 Y HN 0.621 nan 8.280 nan 0.000 0.682 79 Q N -0.535 119.174 119.800 -0.152 0.000 2.353 79 Q HA 0.508 4.848 4.340 0.000 0.000 0.275 79 Q C -1.052 174.824 176.000 -0.205 0.000 1.029 79 Q CA -1.068 54.640 55.803 -0.158 0.000 0.848 79 Q CB 0.982 29.699 28.738 -0.036 0.000 1.390 79 Q HN 0.142 nan 8.270 nan 0.000 0.401 80 Y N 2.560 122.850 120.300 -0.017 0.000 2.457 80 Y HA 0.420 4.970 4.550 0.000 0.000 0.341 80 Y C 0.728 176.619 175.900 -0.015 0.000 1.240 80 Y CA 0.275 58.364 58.100 -0.019 0.000 1.437 80 Y CB 0.628 39.080 38.460 -0.013 0.000 1.328 80 Y HN 0.612 nan 8.280 nan 0.000 0.588 81 M N 0.814 120.498 119.600 0.140 0.000 2.465 81 M HA 0.860 5.340 4.480 0.000 0.000 0.284 81 M C -1.723 174.546 176.300 -0.053 0.000 1.212 81 M CA -1.199 54.116 55.300 0.025 0.000 0.910 81 M CB 2.189 34.790 32.600 0.001 0.000 1.725 81 M HN 0.516 nan 8.290 nan 0.000 0.477 82 A N 3.518 126.176 122.820 -0.270 0.000 2.290 82 A HA 0.875 5.195 4.320 0.000 0.000 0.310 82 A C -0.783 176.716 177.584 -0.142 0.000 1.202 82 A CA -0.629 51.233 52.037 -0.292 0.000 0.837 82 A CB 0.314 18.860 19.000 -0.756 0.000 1.139 82 A HN 0.834 nan 8.150 nan 0.000 0.509 83 I N 1.608 122.213 120.570 0.058 0.000 2.647 83 I HA 0.695 4.865 4.170 0.000 0.000 0.295 83 I C -0.768 175.501 176.117 0.254 0.000 1.078 83 I CA -0.449 60.874 61.300 0.038 0.000 1.048 83 I CB 1.987 39.986 38.000 -0.003 0.000 1.239 83 I HN 1.001 nan 8.210 nan 0.000 0.421 84 W N 4.765 126.034 121.300 -0.051 0.000 3.146 84 W HA 0.748 5.408 4.660 0.000 0.000 0.319 84 W C -2.547 173.924 176.519 -0.080 0.000 1.258 84 W CA -1.187 56.132 57.345 -0.044 0.000 1.189 84 W CB 0.641 30.082 29.460 -0.031 0.000 1.412 84 W HN 0.300 nan 8.180 nan 0.000 0.567 85 V N 2.430 122.343 119.914 -0.003 0.000 2.628 85 V HA 0.580 4.700 4.120 0.000 0.000 0.306 85 V C -0.926 175.142 176.094 -0.043 0.000 1.045 85 V CA -0.620 61.528 62.300 -0.255 0.000 0.905 85 V CB 1.625 33.073 31.823 -0.625 0.000 0.997 85 V HN 0.795 nan 8.190 nan 0.000 0.436 86 Q N 4.745 124.498 119.800 -0.080 0.000 2.340 86 Q HA 0.771 5.111 4.340 0.000 0.000 0.268 86 Q C -0.989 174.966 176.000 -0.076 0.000 1.031 86 Q CA -0.713 55.100 55.803 0.018 0.000 0.804 86 Q CB 1.998 30.796 28.738 0.100 0.000 1.286 86 Q HN 1.046 nan 8.270 nan 0.000 0.448 87 A N 3.959 126.722 122.820 -0.095 0.000 2.258 87 A HA 0.354 4.674 4.320 0.000 0.000 0.316 87 A C -0.845 176.625 177.584 -0.191 0.000 1.279 87 A CA -0.493 51.387 52.037 -0.262 0.000 0.876 87 A CB 0.865 19.711 19.000 -0.258 0.000 1.170 87 A HN 0.806 nan 8.150 nan 0.000 0.520 88 E N 2.804 122.874 120.200 -0.217 0.000 2.092 88 E HA 0.345 4.695 4.350 0.000 0.000 0.271 88 E C -1.059 175.453 176.600 -0.146 0.000 0.919 88 E CA -0.458 55.862 56.400 -0.132 0.000 0.760 88 E CB 0.660 30.306 29.700 -0.090 0.000 1.106 88 E HN 0.678 nan 8.360 nan 0.000 0.408 89 N N 3.562 122.200 118.700 -0.103 0.000 2.328 89 N HA 0.171 4.911 4.740 0.000 0.000 0.299 89 N C 0.389 175.867 175.510 -0.054 0.000 1.179 89 N CA -0.576 52.424 53.050 -0.084 0.000 0.793 89 N CB 1.488 39.937 38.487 -0.062 0.000 1.366 89 N HN 0.610 nan 8.380 nan 0.000 0.493 90 M N 1.542 121.110 119.600 -0.054 0.000 2.530 90 M HA 0.003 4.483 4.480 0.000 0.000 0.261 90 M C -0.226 176.057 176.300 -0.029 0.000 1.067 90 M CA 1.505 56.776 55.300 -0.047 0.000 1.071 90 M CB 0.000 32.562 32.600 -0.065 0.000 1.405 90 M HN 0.492 nan 8.290 nan 0.000 0.478 91 L N 0.059 121.275 121.223 -0.013 0.000 3.066 91 L HA 0.462 4.802 4.340 0.000 0.000 0.265 91 L C 0.330 177.210 176.870 0.016 0.000 1.232 91 L CA -0.223 54.625 54.840 0.014 0.000 1.031 91 L CB 0.307 42.401 42.059 0.057 0.000 1.379 91 L HN 0.443 nan 8.230 nan 0.000 0.563 92 G N -0.788 108.011 108.800 -0.001 0.000 2.369 92 G HA2 0.165 4.125 3.960 0.000 0.000 0.307 92 G HA3 0.165 4.125 3.960 0.000 0.000 0.307 92 G C -1.391 173.499 174.900 -0.015 0.000 1.327 92 G CA -0.591 44.508 45.100 -0.002 0.000 0.963 92 G HN -0.093 nan 8.290 nan 0.000 0.590 93 S N -1.042 114.652 115.700 -0.011 0.000 2.595 93 S HA 0.952 5.422 4.470 0.000 0.000 0.281 93 S C -0.196 174.401 174.600 -0.005 0.000 1.117 93 S CA 0.010 58.200 58.200 -0.017 0.000 0.873 93 S CB 1.862 65.057 63.200 -0.008 0.000 1.108 93 S HN 1.956 nan 8.310 nan 0.000 0.477 94 S N 0.719 116.417 115.700 -0.003 0.000 2.579 94 S HA 0.768 5.238 4.470 0.000 0.000 0.272 94 S C -1.671 172.950 174.600 0.034 0.000 1.141 94 S CA -0.948 57.261 58.200 0.015 0.000 0.843 94 S CB 1.899 65.111 63.200 0.021 0.000 1.122 94 S HN 0.654 nan 8.310 nan 0.000 0.468 95 E N 0.634 120.861 120.200 0.045 0.000 2.367 95 E HA 0.589 4.939 4.350 0.000 0.000 0.273 95 E C -0.959 175.685 176.600 0.074 0.000 0.903 95 E CA -0.987 55.466 56.400 0.088 0.000 0.764 95 E CB 2.351 32.087 29.700 0.060 0.000 1.252 95 E HN 0.812 nan 8.360 nan 0.000 0.446 96 S N 1.104 116.874 115.700 0.118 0.000 2.632 96 S HA 0.512 4.982 4.470 0.000 0.000 0.271 96 S C -2.213 172.438 174.600 0.086 0.000 1.260 96 S CA -1.282 56.979 58.200 0.101 0.000 1.010 96 S CB 0.641 63.911 63.200 0.117 0.000 0.965 96 S HN 0.262 nan 8.310 nan 0.000 0.534 97 P HA 0.173 nan 4.420 nan 0.000 0.269 97 P C -0.882 176.459 177.300 0.068 0.000 1.209 97 P CA -0.351 62.769 63.100 0.033 0.000 0.776 97 P CB 0.357 32.077 31.700 0.033 0.000 0.876 98 K N 1.536 121.952 120.400 0.028 0.000 2.368 98 K HA 0.213 4.533 4.320 0.000 0.000 0.282 98 K C 0.098 176.744 176.600 0.077 0.000 1.035 98 K CA -0.505 55.828 56.287 0.078 0.000 0.973 98 K CB 0.196 32.687 32.500 -0.016 0.000 0.957 98 K HN 0.313 nan 8.250 nan 0.000 0.474 99 L N 3.325 124.615 121.223 0.111 0.000 2.325 99 L HA 0.307 4.647 4.340 0.000 0.000 0.279 99 L C -1.112 175.796 176.870 0.063 0.000 1.054 99 L CA -0.383 54.507 54.840 0.085 0.000 0.804 99 L CB 1.483 43.602 42.059 0.100 0.000 1.200 99 L HN 0.755 nan 8.230 nan 0.000 0.436 100 c N 7.223 125.856 118.600 0.055 0.000 2.321 100 c HA 0.783 5.353 4.570 0.000 0.000 0.323 100 c C -0.577 173.587 174.090 0.124 0.000 1.191 100 c CA -0.621 55.743 56.329 0.058 0.000 1.455 100 c CB -0.870 41.641 42.510 0.001 0.000 2.083 100 c HN 0.782 nan 8.230 nan 0.000 0.442 101 L N 3.189 124.510 121.223 0.164 0.000 2.341 101 L HA 0.856 5.196 4.340 0.000 0.000 0.254 101 L C -0.925 176.020 176.870 0.126 0.000 1.040 101 L CA -0.380 54.569 54.840 0.182 0.000 0.837 101 L CB 1.124 43.242 42.059 0.099 0.000 1.425 101 L HN 0.374 nan 8.230 nan 0.000 0.414 102 D N -0.395 119.984 120.400 -0.035 0.000 2.425 102 D HA 0.521 5.161 4.640 0.000 0.000 0.240 102 D C -2.128 174.075 176.300 -0.162 0.000 1.080 102 D CA -2.218 51.637 54.000 -0.241 0.000 0.836 102 D CB 2.389 42.878 40.800 -0.518 0.000 1.125 102 D HN 0.333 nan 8.370 nan 0.000 0.525 103 P HA -0.165 nan 4.420 nan 0.000 0.217 103 P C 1.403 178.626 177.300 -0.129 0.000 1.148 103 P CA 1.219 64.264 63.100 -0.092 0.000 0.834 103 P CB 0.115 31.767 31.700 -0.080 0.000 0.783 104 M N -1.469 117.970 119.600 -0.267 0.000 2.630 104 M HA -0.045 4.435 4.480 0.000 0.000 0.254 104 M C 0.720 176.903 176.300 -0.195 0.000 1.092 104 M CA 1.218 56.339 55.300 -0.298 0.000 1.087 104 M CB -1.201 30.974 32.600 -0.708 0.000 1.453 104 M HN -0.065 nan 8.290 nan 0.000 0.509 105 D N 0.014 120.312 120.400 -0.170 0.000 2.354 105 D HA 0.046 4.686 4.640 0.000 0.000 0.209 105 D C 1.160 177.374 176.300 -0.144 0.000 1.015 105 D CA 0.489 54.396 54.000 -0.156 0.000 0.867 105 D CB 0.698 41.418 40.800 -0.133 0.000 0.933 105 D HN 0.306 nan 8.370 nan 0.000 0.520 106 V N -1.251 118.653 119.914 -0.017 0.000 2.778 106 V HA 0.339 4.459 4.120 0.000 0.000 0.356 106 V C 0.205 176.406 176.094 0.178 0.000 1.283 106 V CA -0.686 61.728 62.300 0.189 0.000 1.247 106 V CB 0.407 32.390 31.823 0.266 0.000 1.408 106 V HN -0.315 nan 8.190 nan 0.000 0.620 107 V N 2.187 122.153 119.914 0.088 0.000 2.521 107 V HA 0.185 4.305 4.120 0.000 0.000 0.286 107 V C 0.686 176.831 176.094 0.085 0.000 1.034 107 V CA 0.018 62.362 62.300 0.073 0.000 1.045 107 V CB 1.320 33.178 31.823 0.059 0.000 0.974 107 V HN 0.769 nan 8.190 nan 0.000 0.480 108 K N 5.324 125.715 120.400 -0.013 0.000 2.284 108 K HA 0.333 4.653 4.320 0.000 0.000 0.287 108 K C -0.908 175.647 176.600 -0.074 0.000 1.081 108 K CA -0.659 55.561 56.287 -0.112 0.000 0.910 108 K CB 0.492 32.772 32.500 -0.366 0.000 1.088 108 K HN 0.397 nan 8.250 nan 0.000 0.478 109 L N 3.558 124.737 121.223 -0.074 0.000 2.379 109 L HA 0.341 4.681 4.340 0.000 0.000 0.269 109 L C 0.018 176.637 176.870 -0.419 0.000 1.084 109 L CA 0.063 54.839 54.840 -0.106 0.000 0.802 109 L CB 1.420 43.468 42.059 -0.019 0.000 1.175 109 L HN 0.710 nan 8.230 nan 0.000 0.448 110 E N 3.753 123.489 120.200 -0.773 0.000 2.227 110 E HA 0.415 4.765 4.350 0.000 0.000 0.268 110 E C -2.338 173.984 176.600 -0.462 0.000 0.907 110 E CA -1.927 53.933 56.400 -0.900 0.000 0.786 110 E CB 1.777 30.393 29.700 -1.806 0.000 1.191 110 E HN 0.382 nan 8.360 nan 0.000 0.411 111 P HA 0.014 nan 4.420 nan 0.000 0.267 111 P C -2.526 174.758 177.300 -0.026 0.000 1.201 111 P CA -0.822 62.199 63.100 -0.132 0.000 0.775 111 P CB -0.161 31.477 31.700 -0.103 0.000 0.854 112 P HA 0.255 nan 4.420 nan 0.000 0.276 112 P C -0.355 177.020 177.300 0.125 0.000 1.252 112 P CA -0.322 62.842 63.100 0.107 0.000 0.802 112 P CB 0.540 32.286 31.700 0.078 0.000 1.035 113 M N 1.621 121.330 119.600 0.182 0.000 2.319 113 M HA 0.202 4.682 4.480 0.000 0.000 0.343 113 M C 0.033 176.469 176.300 0.226 0.000 1.364 113 M CA -0.404 55.001 55.300 0.176 0.000 1.292 113 M CB -0.268 32.431 32.600 0.165 0.000 1.432 113 M HN 0.196 nan 8.290 nan 0.000 0.448 114 L N 5.489 126.832 121.223 0.199 0.000 2.282 114 L HA 0.514 4.854 4.340 0.000 0.000 0.288 114 L C -0.422 176.568 176.870 0.201 0.000 1.033 114 L CA 0.274 55.265 54.840 0.252 0.000 0.807 114 L CB 0.892 43.051 42.059 0.167 0.000 1.209 114 L HN 0.719 nan 8.230 nan 0.000 0.423 115 Q N 4.479 124.411 119.800 0.221 0.000 2.462 115 Q HA 0.798 5.138 4.340 0.000 0.000 0.285 115 Q C -1.441 174.667 176.000 0.180 0.000 1.035 115 Q CA -1.081 54.822 55.803 0.166 0.000 0.799 115 Q CB 1.538 30.354 28.738 0.129 0.000 1.452 115 Q HN 0.770 nan 8.270 nan 0.000 0.404 116 A N 1.699 124.610 122.820 0.151 0.000 2.401 116 A HA 0.405 4.725 4.320 0.000 0.000 0.259 116 A C -0.259 177.412 177.584 0.144 0.000 1.103 116 A CA -0.520 51.614 52.037 0.162 0.000 0.789 116 A CB 0.242 19.323 19.000 0.137 0.000 1.035 116 A HN 0.639 nan 8.150 nan 0.000 0.491 117 L N 1.968 123.293 121.223 0.170 0.000 2.482 117 L HA 0.273 4.613 4.340 0.000 0.000 0.273 117 L C -0.038 176.861 176.870 0.047 0.000 1.228 117 L CA 1.072 55.977 54.840 0.109 0.000 0.827 117 L CB 0.278 42.413 42.059 0.127 0.000 1.099 117 L HN 0.763 nan 8.230 nan 0.000 0.494 128 P HA 0.402 nan 4.420 nan 0.000 0.265 128 P C 1.040 178.354 177.300 0.023 0.000 1.222 128 P CA 2.099 65.233 63.100 0.057 0.000 0.767 128 P CB 0.732 32.470 31.700 0.063 0.000 0.801 129 G N 1.817 110.622 108.800 0.008 0.000 2.160 129 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 129 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 129 G C 0.243 174.976 174.900 -0.278 0.000 1.008 129 G CA -0.234 44.815 45.100 -0.085 0.000 0.724 129 G HN 0.639 nan 8.290 nan 0.000 0.514 130 c N -0.712 117.727 118.600 -0.267 0.000 2.505 130 c HA 0.953 5.523 4.570 0.000 0.000 0.358 130 c C 0.414 174.207 174.090 -0.495 0.000 1.226 130 c CA -0.574 55.457 56.329 -0.498 0.000 1.900 130 c CB 1.450 43.551 42.510 -0.682 0.000 2.306 130 c HN 0.499 nan 8.230 nan 0.000 0.512 131 L N 1.104 121.900 121.223 -0.712 0.000 2.466 131 L HA 0.507 4.847 4.340 0.000 0.000 0.258 131 L C -1.377 175.167 176.870 -0.543 0.000 0.973 131 L CA -0.378 54.218 54.840 -0.407 0.000 0.826 131 L CB 1.617 43.508 42.059 -0.280 0.000 1.372 131 L HN 0.621 nan 8.230 nan 0.000 0.409 132 W N 4.206 125.488 121.300 -0.031 0.000 2.587 132 W HA 0.639 5.299 4.660 0.000 0.000 0.324 132 W C -0.837 175.732 176.519 0.082 0.000 1.040 132 W CA -0.503 56.843 57.345 0.001 0.000 1.222 132 W CB 2.042 31.492 29.460 -0.016 0.000 1.381 132 W HN 0.212 nan 8.180 nan 0.000 0.483 133 L N 2.034 123.464 121.223 0.346 0.000 2.286 133 L HA 0.713 5.053 4.340 0.000 0.000 0.265 133 L C 0.108 177.132 176.870 0.257 0.000 1.012 133 L CA -0.830 54.231 54.840 0.369 0.000 0.818 133 L CB 1.949 44.352 42.059 0.574 0.000 1.337 133 L HN 0.280 nan 8.230 nan 0.000 0.438 134 S N 0.053 115.886 115.700 0.223 0.000 2.535 134 S HA 0.724 5.195 4.470 0.000 0.000 0.272 134 S C -2.366 172.330 174.600 0.161 0.000 1.149 134 S CA -0.552 57.649 58.200 0.000 0.000 0.888 134 S CB 1.394 64.613 63.200 0.032 0.000 1.110 134 S HN 0.602 nan 8.310 nan 0.000 0.463 135 W N 2.218 123.552 121.300 0.058 0.000 3.363 135 W HA 0.807 5.467 4.660 0.000 0.000 0.306 135 W C -1.834 174.708 176.519 0.038 0.000 1.253 135 W CA -0.801 56.570 57.345 0.043 0.000 1.195 135 W CB 0.420 29.893 29.460 0.023 0.000 1.366 135 W HN 0.688 nan 8.180 nan 0.000 0.551 136 K N 2.642 123.194 120.400 0.253 0.000 2.443 136 K HA 0.580 4.900 4.320 0.000 0.000 0.251 136 K C -2.561 174.171 176.600 0.219 0.000 0.972 136 K CA -1.882 54.504 56.287 0.165 0.000 0.833 136 K CB 3.206 35.765 32.500 0.099 0.000 1.317 136 K HN 0.217 nan 8.250 nan 0.000 0.441 137 P HA 0.046 nan 4.420 nan 0.000 0.279 137 P C -0.886 176.534 177.300 0.200 0.000 1.276 137 P CA -0.513 62.693 63.100 0.178 0.000 0.801 137 P CB 0.508 32.278 31.700 0.118 0.000 1.127 138 W N 2.538 123.850 121.300 0.019 0.000 2.591 138 W HA 0.098 4.758 4.660 0.000 0.000 0.330 138 W C 1.641 178.168 176.519 0.013 0.000 1.435 138 W CA -0.009 57.345 57.345 0.014 0.000 1.350 138 W CB -0.360 29.099 29.460 -0.003 0.000 1.434 138 W HN 0.503 nan 8.180 nan 0.000 0.553 139 K N 5.387 125.673 120.400 -0.191 0.000 2.107 139 K HA -0.230 4.090 4.320 0.000 0.000 0.211 139 K C -0.656 175.717 176.600 -0.378 0.000 1.049 139 K CA 2.444 58.587 56.287 -0.240 0.000 0.927 139 K CB -0.776 31.633 32.500 -0.152 0.000 0.714 139 K HN 0.298 nan 8.250 nan 0.000 0.452 140 P HA -0.103 nan 4.420 nan 0.000 0.225 140 P C 0.489 177.567 177.300 -0.371 0.000 1.148 140 P CA 1.367 64.088 63.100 -0.632 0.000 0.779 140 P CB 0.179 31.219 31.700 -1.101 0.000 0.780 141 S N -1.649 113.801 115.700 -0.417 0.000 2.593 141 S HA 0.066 4.536 4.470 0.000 0.000 0.236 141 S C 1.455 175.840 174.600 -0.359 0.000 0.991 141 S CA -0.416 57.584 58.200 -0.333 0.000 0.963 141 S CB -0.861 62.275 63.200 -0.107 0.000 0.865 141 S HN 0.242 nan 8.310 nan 0.000 0.488 142 E N 1.523 121.617 120.200 -0.176 0.000 2.267 142 E HA -0.269 4.081 4.350 0.000 0.000 0.197 142 E C 1.553 178.102 176.600 -0.084 0.000 0.998 142 E CA 1.391 57.735 56.400 -0.092 0.000 0.830 142 E CB -1.010 28.672 29.700 -0.029 0.000 0.751 142 E HN 0.947 nan 8.360 nan 0.000 0.491 143 Y N 0.097 120.382 120.300 -0.024 0.000 2.561 143 Y HA 0.236 4.786 4.550 0.000 0.000 0.291 143 Y C 1.082 176.984 175.900 0.005 0.000 1.141 143 Y CA -0.429 57.664 58.100 -0.011 0.000 1.303 143 Y CB -0.159 38.293 38.460 -0.013 0.000 1.015 143 Y HN -0.062 nan 8.280 nan 0.000 0.547 144 M N 2.378 121.598 119.600 -0.633 0.000 2.188 144 M HA 0.196 4.676 4.480 0.000 0.000 0.357 144 M C -0.715 175.486 176.300 -0.164 0.000 1.204 144 M CA -0.529 54.529 55.300 -0.404 0.000 1.095 144 M CB 1.034 33.303 32.600 -0.551 0.000 1.604 144 M HN 0.174 nan 8.290 nan 0.000 0.464 145 E N 3.904 124.058 120.200 -0.077 0.000 2.217 145 E HA 0.127 4.477 4.350 0.000 0.000 0.279 145 E C -1.286 175.282 176.600 -0.055 0.000 1.068 145 E CA 0.315 56.692 56.400 -0.040 0.000 0.882 145 E CB 0.662 30.353 29.700 -0.015 0.000 1.039 145 E HN 0.623 nan 8.360 nan 0.000 0.418 146 Q N 2.559 122.336 119.800 -0.039 0.000 2.378 146 Q HA 0.464 4.804 4.340 0.000 0.000 0.276 146 Q C -0.839 175.153 176.000 -0.013 0.000 1.083 146 Q CA -0.935 54.838 55.803 -0.049 0.000 0.856 146 Q CB 2.076 30.788 28.738 -0.043 0.000 1.383 146 Q HN 0.507 nan 8.270 nan 0.000 0.458 147 E N 0.190 120.367 120.200 -0.039 0.000 2.272 147 E HA 0.523 4.873 4.350 0.000 0.000 0.269 147 E C -1.603 175.005 176.600 0.014 0.000 0.877 147 E CA -0.593 55.813 56.400 0.010 0.000 0.755 147 E CB 1.337 31.038 29.700 0.001 0.000 1.192 147 E HN 0.670 nan 8.360 nan 0.000 0.422 148 c N 2.329 120.951 118.600 0.036 0.000 2.971 148 c HA 0.563 5.133 4.570 0.000 0.000 0.310 148 c C -0.719 173.348 174.090 -0.038 0.000 1.285 148 c CA -0.804 55.527 56.329 0.004 0.000 1.593 148 c CB 1.514 43.921 42.510 -0.172 0.000 2.076 148 c HN 0.775 nan 8.230 nan 0.000 0.472 149 E N 0.570 120.698 120.200 -0.120 0.000 2.212 149 E HA 0.644 4.994 4.350 0.000 0.000 0.268 149 E C -1.463 175.031 176.600 -0.177 0.000 0.902 149 E CA -0.574 55.717 56.400 -0.181 0.000 0.779 149 E CB 2.182 31.730 29.700 -0.254 0.000 1.172 149 E HN 0.475 nan 8.360 nan 0.000 0.409 150 L N 2.864 123.967 121.223 -0.200 0.000 2.362 150 L HA 0.499 4.839 4.340 0.000 0.000 0.275 150 L C -1.114 175.653 176.870 -0.171 0.000 0.998 150 L CA -0.393 54.344 54.840 -0.170 0.000 0.820 150 L CB 1.162 43.057 42.059 -0.274 0.000 1.270 150 L HN 0.543 nan 8.230 nan 0.000 0.415 151 R N 3.750 124.080 120.500 -0.283 0.000 2.599 151 R HA 0.728 5.068 4.340 0.000 0.000 0.295 151 R C -1.800 174.418 176.300 -0.137 0.000 0.963 151 R CA -0.734 55.066 56.100 -0.500 0.000 0.883 151 R CB 1.455 30.999 30.300 -1.260 0.000 1.171 151 R HN 0.690 nan 8.270 nan 0.000 0.450 152 Y N -0.277 120.098 120.300 0.124 0.000 2.524 152 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 152 Y C -1.390 174.780 175.900 0.450 0.000 1.005 152 Y CA -1.104 57.211 58.100 0.359 0.000 1.025 152 Y CB 2.097 40.658 38.460 0.168 0.000 1.275 152 Y HN 0.883 nan 8.280 nan 0.000 0.460 153 Q N 2.979 123.104 119.800 0.541 0.000 2.340 153 Q HA 0.582 4.922 4.340 0.000 0.000 0.276 153 Q C -3.363 172.594 176.000 -0.073 0.000 1.048 153 Q CA -2.433 53.438 55.803 0.114 0.000 0.832 153 Q CB 3.507 31.922 28.738 -0.539 0.000 1.373 153 Q HN 0.465 nan 8.270 nan 0.000 0.409 154 P HA -0.039 nan 4.420 nan 0.000 0.276 154 P C -0.925 176.031 177.300 -0.573 0.000 1.230 154 P CA 0.012 62.401 63.100 -1.185 0.000 0.776 154 P CB 0.916 32.129 31.700 -0.811 0.000 0.888 155 Q N 2.989 122.503 119.800 -0.477 0.000 2.431 155 Q HA 0.274 4.614 4.340 0.000 0.000 0.234 155 Q C -0.655 175.198 176.000 -0.245 0.000 1.203 155 Q CA 0.026 55.653 55.803 -0.293 0.000 0.902 155 Q CB -0.446 28.177 28.738 -0.192 0.000 1.455 155 Q HN 0.464 nan 8.270 nan 0.000 0.515 156 L N 1.723 122.803 121.223 -0.239 0.000 2.250 156 L HA 0.398 4.738 4.340 0.000 0.000 0.252 156 L C 0.882 177.654 176.870 -0.164 0.000 1.054 156 L CA -0.945 53.787 54.840 -0.180 0.000 0.856 156 L CB 1.027 42.984 42.059 -0.169 0.000 1.443 156 L HN 0.332 nan 8.230 nan 0.000 0.427 157 K N 0.166 120.490 120.400 -0.127 0.000 2.283 157 K HA -0.013 4.307 4.320 0.000 0.000 0.202 157 K C 0.606 177.132 176.600 -0.123 0.000 1.048 157 K CA 0.800 57.020 56.287 -0.112 0.000 0.948 157 K CB 0.050 32.500 32.500 -0.084 0.000 0.742 157 K HN 0.753 nan 8.250 nan 0.000 0.458 158 G N 0.294 109.012 108.800 -0.136 0.000 2.800 158 G HA2 0.443 4.403 3.960 0.000 0.000 0.340 158 G HA3 0.443 4.403 3.960 0.000 0.000 0.340 158 G C -0.589 174.190 174.900 -0.202 0.000 1.089 158 G CA -0.513 44.502 45.100 -0.141 0.000 1.144 158 G HN 0.255 nan 8.290 nan 0.000 0.461 159 A N 2.928 125.603 122.820 -0.242 0.000 2.752 159 A HA 0.207 4.527 4.320 0.000 0.000 0.292 159 A C 0.472 177.812 177.584 -0.407 0.000 1.597 159 A CA -0.133 51.674 52.037 -0.383 0.000 1.241 159 A CB -0.382 18.389 19.000 -0.382 0.000 1.061 159 A HN 0.482 nan 8.150 nan 0.000 0.576 160 N N 1.618 120.090 118.700 -0.380 0.000 2.476 160 N HA 0.330 5.070 4.740 0.000 0.000 0.257 160 N C -1.160 174.193 175.510 -0.261 0.000 0.970 160 N CA -0.336 52.558 53.050 -0.260 0.000 0.938 160 N CB 0.455 38.858 38.487 -0.139 0.000 1.144 160 N HN 0.627 nan 8.380 nan 0.000 0.500 161 W N 2.128 123.329 121.300 -0.165 0.000 2.304 161 W HA 0.203 4.863 4.660 0.000 0.000 0.313 161 W C 0.308 176.657 176.519 -0.283 0.000 1.323 161 W CA -0.460 56.741 57.345 -0.240 0.000 1.223 161 W CB 0.912 30.204 29.460 -0.279 0.000 1.237 161 W HN 0.172 nan 8.180 nan 0.000 0.535 162 T N 5.299 119.800 114.554 -0.088 0.000 2.771 162 T HA 0.517 4.867 4.350 0.000 0.000 0.281 162 T C -0.468 173.876 174.700 -0.593 0.000 0.982 162 T CA -0.604 61.249 62.100 -0.412 0.000 0.978 162 T CB 0.678 69.092 68.868 -0.756 0.000 0.930 162 T HN 0.053 nan 8.240 nan 0.000 0.447 163 L N 3.021 123.969 121.223 -0.459 0.000 2.330 163 L HA 0.756 5.096 4.340 0.000 0.000 0.271 163 L C -0.574 175.979 176.870 -0.529 0.000 1.013 163 L CA -0.859 53.624 54.840 -0.594 0.000 0.816 163 L CB 1.915 43.444 42.059 -0.884 0.000 1.287 163 L HN 0.339 nan 8.230 nan 0.000 0.435 164 V N 2.068 121.683 119.914 -0.498 0.000 2.483 164 V HA 0.479 4.599 4.120 0.000 0.000 0.297 164 V C -0.609 175.293 176.094 -0.320 0.000 1.027 164 V CA -0.535 61.638 62.300 -0.212 0.000 0.855 164 V CB 1.312 33.154 31.823 0.032 0.000 0.995 164 V HN 0.403 nan 8.190 nan 0.000 0.424 165 F N 2.263 122.237 119.950 0.039 0.000 2.509 165 F HA 0.604 5.131 4.527 0.000 0.000 0.334 165 F C 1.149 176.981 175.800 0.054 0.000 1.060 165 F CA -0.696 57.283 58.000 -0.034 0.000 0.997 165 F CB 0.751 39.718 39.000 -0.056 0.000 1.271 165 F HN 0.602 nan 8.300 nan 0.000 0.488 166 H N 0.184 119.422 119.070 0.280 0.000 2.713 166 H HA -0.159 4.397 4.556 0.000 0.000 0.311 166 H C -0.625 174.776 175.328 0.122 0.000 1.175 166 H CA 0.102 56.250 56.048 0.167 0.000 1.143 166 H CB -1.610 28.238 29.762 0.142 0.000 1.434 166 H HN 0.366 nan 8.280 nan 0.000 0.418 167 L N 1.732 123.037 121.223 0.136 0.000 2.399 167 L HA 0.301 4.641 4.340 0.000 0.000 0.266 167 L C -1.289 175.676 176.870 0.158 0.000 1.114 167 L CA -1.675 53.233 54.840 0.113 0.000 0.804 167 L CB 0.807 42.825 42.059 -0.067 0.000 1.146 167 L HN -0.015 nan 8.230 nan 0.000 0.451 168 P HA -0.009 nan 4.420 nan 0.000 0.272 168 P C 0.172 177.675 177.300 0.339 0.000 1.240 168 P CA -0.246 62.992 63.100 0.231 0.000 0.791 168 P CB 0.914 32.729 31.700 0.192 0.000 0.978 169 S N -0.118 115.718 115.700 0.227 0.000 2.419 169 S HA -0.029 4.441 4.470 0.000 0.000 0.233 169 S C 0.827 175.655 174.600 0.380 0.000 1.016 169 S CA 1.128 59.469 58.200 0.235 0.000 0.974 169 S CB -0.421 62.848 63.200 0.115 0.000 0.786 169 S HN 0.747 nan 8.310 nan 0.000 0.492 170 S N -0.178 115.668 115.700 0.245 0.000 2.537 170 S HA 0.719 5.189 4.470 0.000 0.000 0.270 170 S C -1.565 172.813 174.600 -0.371 0.000 1.142 170 S CA -0.968 57.200 58.200 -0.052 0.000 0.870 170 S CB 2.009 65.197 63.200 -0.019 0.000 1.112 170 S HN 0.017 nan 8.310 nan 0.000 0.466 171 K N 0.945 120.834 120.400 -0.852 0.000 2.535 171 K HA 0.343 4.663 4.320 0.000 0.000 0.251 171 K C -0.538 175.759 176.600 -0.505 0.000 0.942 171 K CA -0.465 55.383 56.287 -0.731 0.000 0.798 171 K CB 2.117 33.854 32.500 -1.273 0.000 1.267 171 K HN 0.706 nan 8.250 nan 0.000 0.434 172 D N 1.305 121.557 120.400 -0.246 0.000 2.103 172 D HA -0.130 4.510 4.640 0.000 0.000 0.199 172 D C 0.273 176.516 176.300 -0.096 0.000 0.978 172 D CA 1.459 55.377 54.000 -0.138 0.000 0.829 172 D CB 0.566 41.321 40.800 -0.075 0.000 0.981 172 D HN 0.571 nan 8.370 nan 0.000 0.464 173 Q N -0.800 118.967 119.800 -0.055 0.000 2.268 173 Q HA 0.446 4.786 4.340 0.000 0.000 0.266 173 Q C -1.628 174.458 176.000 0.144 0.000 1.006 173 Q CA -0.847 54.996 55.803 0.067 0.000 0.824 173 Q CB 1.457 30.250 28.738 0.091 0.000 1.306 173 Q HN -0.017 nan 8.270 nan 0.000 0.424 174 F N 1.688 121.646 119.950 0.013 0.000 2.496 174 F HA 0.414 4.941 4.527 0.000 0.000 0.341 174 F C -0.908 174.906 175.800 0.023 0.000 1.134 174 F CA -0.675 57.336 58.000 0.019 0.000 0.968 174 F CB 1.765 40.768 39.000 0.006 0.000 1.205 174 F HN 0.784 nan 8.300 nan 0.000 0.436 175 E N 6.550 126.432 120.200 -0.530 0.000 2.152 175 E HA 0.361 4.711 4.350 0.000 0.000 0.285 175 E C -1.735 174.240 176.600 -1.043 0.000 1.043 175 E CA -0.670 55.231 56.400 -0.832 0.000 0.839 175 E CB 1.024 30.398 29.700 -0.544 0.000 1.069 175 E HN 0.709 nan 8.360 nan 0.000 0.399 176 L N 5.476 126.155 121.223 -0.906 0.000 2.329 176 L HA 0.533 4.873 4.340 0.000 0.000 0.279 176 L C -1.405 175.078 176.870 -0.645 0.000 1.014 176 L CA -0.269 54.147 54.840 -0.707 0.000 0.814 176 L CB 1.545 43.329 42.059 -0.459 0.000 1.257 176 L HN 0.741 nan 8.230 nan 0.000 0.424 177 c N 2.051 120.340 118.600 -0.518 0.000 3.285 177 c HA 0.845 5.415 4.570 0.000 0.000 0.320 177 c C 0.761 174.610 174.090 -0.402 0.000 1.411 177 c CA 0.297 56.343 56.329 -0.472 0.000 1.429 177 c CB 1.655 43.936 42.510 -0.382 0.000 1.812 177 c HN 1.191 nan 8.230 nan 0.000 0.454 178 G N 1.280 109.815 108.800 -0.442 0.000 2.131 178 G HA2 -0.136 3.824 3.960 0.000 0.000 0.201 178 G HA3 -0.136 3.824 3.960 0.000 0.000 0.201 178 G C -0.483 174.073 174.900 -0.573 0.000 1.000 178 G CA 0.145 45.006 45.100 -0.397 0.000 0.680 178 G HN 0.710 nan 8.290 nan 0.000 0.514 179 L N 1.975 122.724 121.223 -0.791 0.000 2.360 179 L HA 0.583 4.923 4.340 0.000 0.000 0.265 179 L C -0.036 176.592 176.870 -0.402 0.000 1.066 179 L CA -0.994 53.427 54.840 -0.698 0.000 0.929 179 L CB 0.290 41.725 42.059 -1.040 0.000 1.306 179 L HN 0.390 nan 8.230 nan 0.000 0.434 180 H N 0.273 119.410 119.070 0.112 0.000 2.895 180 H HA 0.332 4.888 4.556 0.000 0.000 0.282 180 H C -0.390 175.025 175.328 0.144 0.000 1.338 180 H CA -0.736 55.391 56.048 0.130 0.000 1.595 180 H CB 0.377 30.169 29.762 0.049 0.000 1.771 180 H HN 0.454 nan 8.280 nan 0.000 0.573 181 Q N 1.228 121.207 119.800 0.298 0.000 1.842 181 Q HA 0.598 4.938 4.340 0.000 0.000 0.180 181 Q C -0.957 175.044 176.000 0.002 0.000 0.751 181 Q CA 0.422 56.311 55.803 0.143 0.000 0.861 181 Q CB 1.057 29.892 28.738 0.162 0.000 1.223 181 Q HN 0.751 nan 8.270 nan 0.000 0.401 182 A N 0.130 122.952 122.820 0.004 0.000 2.569 182 A HA 0.480 4.800 4.320 0.000 0.000 0.292 182 A C -2.662 174.928 177.584 0.010 0.000 1.032 182 A CA -0.756 51.221 52.037 -0.099 0.000 0.669 182 A CB 0.558 19.363 19.000 -0.326 0.000 1.290 182 A HN -0.002 nan 8.150 nan 0.000 0.422 183 P HA 0.129 nan 4.420 nan 0.000 0.224 183 P C 0.188 177.540 177.300 0.088 0.000 1.157 183 P CA 0.868 64.002 63.100 0.058 0.000 0.799 183 P CB 0.299 32.014 31.700 0.026 0.000 0.809 184 V N -0.120 119.807 119.914 0.021 0.000 2.709 184 V HA 0.351 4.471 4.120 0.000 0.000 0.308 184 V C -0.992 175.085 176.094 -0.028 0.000 1.062 184 V CA -0.771 61.566 62.300 0.063 0.000 0.901 184 V CB 2.139 33.978 31.823 0.027 0.000 1.003 184 V HN -0.120 nan 8.190 nan 0.000 0.425 185 Y N 1.241 121.542 120.300 0.001 0.000 2.468 185 Y HA 0.605 5.155 4.550 0.000 0.000 0.342 185 Y C 0.664 176.591 175.900 0.044 0.000 1.021 185 Y CA -0.580 57.529 58.100 0.016 0.000 1.079 185 Y CB 2.314 40.784 38.460 0.017 0.000 1.226 185 Y HN 0.527 nan 8.280 nan 0.000 0.460 186 T N 4.362 119.038 114.554 0.202 0.000 2.829 186 T HA 0.677 5.027 4.350 0.000 0.000 0.282 186 T C -1.049 173.844 174.700 0.321 0.000 0.990 186 T CA -0.504 61.718 62.100 0.203 0.000 1.028 186 T CB 0.459 69.424 68.868 0.161 0.000 0.951 186 T HN 0.226 nan 8.240 nan 0.000 0.460 187 L N 2.915 124.276 121.223 0.230 0.000 2.401 187 L HA 0.580 4.920 4.340 0.000 0.000 0.266 187 L C -0.119 176.794 176.870 0.073 0.000 0.991 187 L CA -0.561 54.388 54.840 0.182 0.000 0.818 187 L CB 2.219 44.370 42.059 0.153 0.000 1.321 187 L HN 0.577 nan 8.230 nan 0.000 0.413 188 Q N 2.242 122.009 119.800 -0.055 0.000 2.456 188 Q HA 0.815 5.155 4.340 0.000 0.000 0.284 188 Q C -1.462 174.566 176.000 0.046 0.000 1.061 188 Q CA -0.789 54.988 55.803 -0.043 0.000 0.799 188 Q CB 3.597 32.224 28.738 -0.185 0.000 1.445 188 Q HN 0.615 nan 8.270 nan 0.000 0.411 189 M N 1.469 121.167 119.600 0.163 0.000 2.470 189 M HA 0.572 5.052 4.480 0.000 0.000 0.285 189 M C -2.017 174.247 176.300 -0.060 0.000 1.213 189 M CA -0.478 54.848 55.300 0.042 0.000 0.901 189 M CB 2.563 35.025 32.600 -0.231 0.000 1.718 189 M HN 0.742 nan 8.290 nan 0.000 0.469 190 R N 2.557 122.830 120.500 -0.379 0.000 2.774 190 R HA 0.856 5.196 4.340 0.000 0.000 0.272 190 R C -2.147 174.031 176.300 -0.204 0.000 1.000 190 R CA -0.598 55.207 56.100 -0.493 0.000 0.906 190 R CB 1.667 31.237 30.300 -1.216 0.000 1.227 190 R HN 0.832 nan 8.270 nan 0.000 0.468 191 c N 1.422 120.014 118.600 -0.013 0.000 3.044 191 c HA 0.776 5.346 4.570 0.000 0.000 0.315 191 c C -0.478 173.612 174.090 0.000 0.000 1.320 191 c CA -0.674 55.699 56.329 0.073 0.000 1.582 191 c CB 1.661 44.164 42.510 -0.013 0.000 2.039 191 c HN 0.869 nan 8.230 nan 0.000 0.466 192 I N 0.596 121.004 120.570 -0.271 0.000 2.913 192 I HA 0.437 4.607 4.170 0.000 0.000 0.302 192 I C -0.452 175.458 176.117 -0.346 0.000 1.246 192 I CA -0.568 60.426 61.300 -0.509 0.000 1.010 192 I CB 1.560 38.764 38.000 -1.326 0.000 1.259 192 I HN 0.763 nan 8.210 nan 0.000 0.434 193 R N 3.331 123.658 120.500 -0.287 0.000 2.522 193 R HA 0.105 4.445 4.340 0.000 0.000 0.284 193 R C -0.437 175.744 176.300 -0.199 0.000 1.032 193 R CA 0.297 56.277 56.100 -0.200 0.000 1.049 193 R CB 0.691 30.888 30.300 -0.172 0.000 0.956 193 R HN 0.599 nan 8.270 nan 0.000 0.422 194 S N 2.218 117.841 115.700 -0.129 0.000 2.499 194 S HA 0.102 4.572 4.470 0.000 0.000 0.275 194 S C 0.347 174.902 174.600 -0.074 0.000 1.257 194 S CA 0.310 58.453 58.200 -0.095 0.000 1.050 194 S CB 0.672 63.845 63.200 -0.046 0.000 0.937 194 S HN 0.830 nan 8.310 nan 0.000 0.490 195 S N 1.769 117.425 115.700 -0.074 0.000 3.011 195 S HA -0.192 4.278 4.470 0.000 0.000 0.278 195 S C -0.113 174.451 174.600 -0.060 0.000 1.300 195 S CA 1.448 59.615 58.200 -0.055 0.000 1.248 195 S CB -1.844 61.337 63.200 -0.030 0.000 1.517 195 S HN 0.688 nan 8.310 nan 0.000 0.685 196 L N 0.024 121.197 121.223 -0.083 0.000 2.303 196 L HA 0.599 4.939 4.340 0.000 0.000 0.256 196 L C -2.535 174.255 176.870 -0.134 0.000 1.034 196 L CA -2.733 52.059 54.840 -0.079 0.000 0.832 196 L CB 0.960 42.991 42.059 -0.046 0.000 1.403 196 L HN -0.238 nan 8.230 nan 0.000 0.419 197 P HA 0.309 nan 4.420 nan 0.000 0.264 197 P C -0.575 176.550 177.300 -0.292 0.000 1.193 197 P CA 0.078 63.050 63.100 -0.215 0.000 0.763 197 P CB 0.587 32.184 31.700 -0.173 0.000 0.810 198 G N 1.457 110.001 108.800 -0.427 0.000 2.387 198 G HA2 0.463 4.423 3.960 0.000 0.000 0.294 198 G HA3 0.463 4.423 3.960 0.000 0.000 0.294 198 G C -1.762 172.812 174.900 -0.543 0.000 1.509 198 G CA -0.697 44.119 45.100 -0.473 0.000 0.806 198 G HN 0.187 nan 8.290 nan 0.000 0.546 199 F N -0.269 119.592 119.950 -0.149 0.000 2.399 199 F HA 0.640 5.167 4.527 0.000 0.000 0.328 199 F C 0.549 176.259 175.800 -0.151 0.000 1.084 199 F CA -0.619 57.305 58.000 -0.127 0.000 1.053 199 F CB 1.082 40.046 39.000 -0.060 0.000 1.209 199 F HN 0.512 nan 8.300 nan 0.000 0.502 200 W N 1.387 122.710 121.300 0.038 0.000 2.148 200 W HA 0.292 4.952 4.660 0.000 0.000 0.347 200 W C 0.718 177.149 176.519 -0.146 0.000 1.288 200 W CA -0.073 57.201 57.345 -0.118 0.000 1.252 200 W CB 0.486 29.824 29.460 -0.203 0.000 1.156 200 W HN 0.563 nan 8.180 nan 0.000 0.580 201 S N 2.249 118.010 115.700 0.101 0.000 2.669 201 S HA 0.579 5.049 4.470 0.000 0.000 0.270 201 S C -2.420 172.085 174.600 -0.159 0.000 1.225 201 S CA -1.426 56.735 58.200 -0.065 0.000 0.991 201 S CB 1.163 64.300 63.200 -0.106 0.000 0.987 201 S HN 0.143 nan 8.310 nan 0.000 0.552 202 P HA 0.255 nan 4.420 nan 0.000 0.274 202 P C -1.014 176.167 177.300 -0.198 0.000 1.246 202 P CA -0.569 62.431 63.100 -0.168 0.000 0.795 202 P CB 0.264 31.895 31.700 -0.115 0.000 1.006 203 W N 0.770 121.981 121.300 -0.148 0.000 2.238 203 W HA 0.216 4.876 4.660 0.000 0.000 0.321 203 W C 0.883 177.319 176.519 -0.137 0.000 1.293 203 W CA 0.145 57.380 57.345 -0.182 0.000 1.204 203 W CB 0.142 29.460 29.460 -0.236 0.000 1.167 203 W HN 0.299 nan 8.180 nan 0.000 0.553 204 S N 4.313 120.086 115.700 0.122 0.000 2.576 204 S HA 0.207 4.677 4.470 0.000 0.000 0.272 204 S C -2.047 172.596 174.600 0.072 0.000 1.352 204 S CA -1.358 56.877 58.200 0.058 0.000 1.021 204 S CB 0.257 63.486 63.200 0.048 0.000 0.887 204 S HN 0.254 nan 8.310 nan 0.000 0.542 205 P HA 0.142 nan 4.420 nan 0.000 0.266 205 P C 0.504 177.838 177.300 0.058 0.000 1.195 205 P CA 0.144 63.273 63.100 0.048 0.000 0.768 205 P CB -0.096 31.627 31.700 0.038 0.000 0.838 206 G N 3.430 112.266 108.800 0.060 0.000 2.272 206 G HA2 0.146 4.106 3.960 0.000 0.000 0.247 206 G HA3 0.146 4.106 3.960 0.000 0.000 0.247 206 G C -0.230 174.717 174.900 0.078 0.000 1.272 206 G CA -0.406 44.739 45.100 0.076 0.000 0.921 206 G HN 0.495 nan 8.290 nan 0.000 0.495 207 L N 2.481 123.760 121.223 0.092 0.000 2.282 207 L HA 0.302 4.643 4.340 0.000 0.000 0.288 207 L C 0.126 177.058 176.870 0.104 0.000 1.033 207 L CA -0.420 54.477 54.840 0.095 0.000 0.807 207 L CB 1.344 43.467 42.059 0.106 0.000 1.209 207 L HN 0.557 nan 8.230 nan 0.000 0.423 208 Q N 5.913 125.765 119.800 0.088 0.000 2.425 208 Q HA 0.521 4.861 4.340 0.000 0.000 0.254 208 Q C -1.163 174.891 176.000 0.089 0.000 1.032 208 Q CA -0.276 55.579 55.803 0.086 0.000 0.798 208 Q CB 2.023 30.796 28.738 0.057 0.000 1.210 208 Q HN 0.544 nan 8.270 nan 0.000 0.491 209 L N 1.843 123.133 121.223 0.111 0.000 2.319 209 L HA 0.628 4.968 4.340 0.000 0.000 0.267 209 L C -0.130 176.808 176.870 0.113 0.000 1.011 209 L CA -1.122 53.780 54.840 0.102 0.000 0.818 209 L CB 1.790 43.907 42.059 0.096 0.000 1.316 209 L HN 0.422 nan 8.230 nan 0.000 0.432 210 R N 1.497 122.052 120.500 0.092 0.000 2.295 210 R HA 0.421 4.761 4.340 0.000 0.000 0.324 210 R C -2.550 173.790 176.300 0.068 0.000 0.968 210 R CA -1.871 54.285 56.100 0.092 0.000 0.837 210 R CB 0.944 31.289 30.300 0.075 0.000 1.133 210 R HN 0.238 nan 8.270 nan 0.000 0.450 211 P HA 0.007 nan 4.420 nan 0.000 0.271 211 P C -0.477 176.837 177.300 0.022 0.000 1.216 211 P CA 0.041 63.122 63.100 -0.031 0.000 0.771 211 P CB 0.603 32.251 31.700 -0.086 0.000 0.864 212 T N 4.214 118.791 114.554 0.039 0.000 2.933 212 T HA 0.038 4.388 4.350 0.000 0.000 0.306 212 T C 0.914 175.651 174.700 0.062 0.000 1.045 212 T CA 0.084 62.237 62.100 0.088 0.000 1.143 212 T CB -0.088 68.882 68.868 0.171 0.000 1.003 212 T HN 0.272 nan 8.240 nan 0.000 0.540 213 M N 0.000 119.640 119.600 0.066 0.000 2.572 213 M HA 0.000 4.480 4.480 0.000 0.000 0.227 213 M CA 0.000 55.337 55.300 0.061 0.000 0.988 213 M CB 0.000 32.631 32.600 0.052 0.000 1.302 213 M HN 0.000 nan 8.290 nan 0.000 0.411