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 3cue_1_S DATA FIRST_RESID 2 DATA SEQUENCE AIETILVINK SGGLIYQRNF TNDEQKLNSN EYLILASTLH GVFAIASQLT DATA SEQUENCE PKALXXXXXX XXXXXIPYIP YVGMXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXDDFFKEPF TNWNKSGLRQ LCTDQFTMFI YQTLTGLKFV AISSSVMXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXNLA IQIADNFLRK VYCLYSDYVM KDPSYSMEMP DATA SEQUENCE IRSNLFDEKV KKMVENLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 I N 1.091 121.641 120.570 -0.034 0.000 2.634 3 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 3 I C 1.408 177.548 176.117 0.039 0.000 1.124 3 I CA 0.510 61.798 61.300 -0.020 0.000 1.417 3 I CB 1.177 39.118 38.000 -0.099 0.000 1.396 3 I HN 0.763 nan 8.210 nan 0.000 0.571 4 E N 1.942 122.084 120.200 -0.096 0.000 2.474 4 E HA 0.200 4.550 4.350 -0.000 0.000 0.215 4 E C -0.326 175.938 176.600 -0.561 0.000 0.867 4 E CA -0.121 56.143 56.400 -0.227 0.000 1.135 4 E CB 0.824 30.461 29.700 -0.105 0.000 1.147 4 E HN 0.551 nan 8.360 nan 0.000 0.534 5 T N 1.920 116.214 114.554 -0.433 0.000 3.032 5 T HA 0.540 4.890 4.350 -0.000 0.000 0.312 5 T C -0.993 173.562 174.700 -0.242 0.000 1.078 5 T CA -0.734 61.111 62.100 -0.424 0.000 1.028 5 T CB 1.678 70.408 68.868 -0.229 0.000 1.091 5 T HN 0.313 nan 8.240 nan 0.000 0.457 6 I N 1.324 121.761 120.570 -0.222 0.000 2.512 6 I HA 0.804 4.974 4.170 -0.000 0.000 0.287 6 I C -1.557 174.511 176.117 -0.083 0.000 1.069 6 I CA -1.416 59.871 61.300 -0.022 0.000 1.056 6 I CB 1.413 39.516 38.000 0.172 0.000 1.229 6 I HN 0.450 nan 8.210 nan 0.000 0.429 7 L N 5.230 126.458 121.223 0.009 0.000 2.354 7 L HA 0.888 5.228 4.340 -0.000 0.000 0.264 7 L C -0.653 176.267 176.870 0.083 0.000 1.008 7 L CA -1.131 53.700 54.840 -0.016 0.000 0.819 7 L CB 1.585 43.625 42.059 -0.032 0.000 1.339 7 L HN 0.402 nan 8.230 nan 0.000 0.420 8 V N 2.254 122.209 119.914 0.068 0.000 2.384 8 V HA 0.512 4.632 4.120 -0.000 0.000 0.287 8 V C 0.053 176.041 176.094 -0.176 0.000 1.020 8 V CA -0.406 61.794 62.300 -0.167 0.000 0.850 8 V CB 1.389 33.081 31.823 -0.218 0.000 0.987 8 V HN 0.644 nan 8.190 nan 0.000 0.436 9 I N 4.063 124.472 120.570 -0.268 0.000 2.315 9 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 9 I C 0.892 176.843 176.117 -0.276 0.000 1.006 9 I CA -0.217 60.955 61.300 -0.213 0.000 1.265 9 I CB 0.918 38.803 38.000 -0.192 0.000 1.387 9 I HN 0.813 nan 8.210 nan 0.000 0.475 10 N N 5.847 124.430 118.700 -0.196 0.000 2.073 10 N HA -0.197 4.543 4.740 -0.000 0.000 0.276 10 N C 1.226 176.590 175.510 -0.243 0.000 1.253 10 N CA 0.257 53.203 53.050 -0.174 0.000 0.815 10 N CB 0.632 39.047 38.487 -0.119 0.000 1.051 10 N HN 0.604 nan 8.380 nan 0.000 0.477 11 K N 1.565 121.848 120.400 -0.194 0.000 2.442 11 K HA -0.169 4.151 4.320 -0.000 0.000 0.200 11 K C 1.094 177.568 176.600 -0.210 0.000 1.045 11 K CA 1.272 57.443 56.287 -0.194 0.000 0.937 11 K CB -0.051 32.379 32.500 -0.116 0.000 0.757 11 K HN 0.488 nan 8.250 nan 0.000 0.474 12 S N -1.433 114.128 115.700 -0.231 0.000 2.559 12 S HA 0.199 4.669 4.470 -0.000 0.000 0.226 12 S C 0.475 174.800 174.600 -0.460 0.000 1.000 12 S CA 0.494 58.546 58.200 -0.247 0.000 0.948 12 S CB 0.671 63.800 63.200 -0.119 0.000 0.870 12 S HN 0.523 nan 8.310 nan 0.000 0.497 13 G N 0.221 108.652 108.800 -0.614 0.000 2.164 13 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.212 13 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.212 13 G C 0.144 174.926 174.900 -0.195 0.000 1.031 13 G CA -0.249 44.457 45.100 -0.656 0.000 0.730 13 G HN 0.993 nan 8.290 nan 0.000 0.501 14 G N -0.898 107.812 108.800 -0.149 0.000 2.542 14 G HA2 0.715 4.675 3.960 -0.000 0.000 0.311 14 G HA3 0.715 4.675 3.960 -0.000 0.000 0.311 14 G C -0.529 174.346 174.900 -0.042 0.000 1.298 14 G CA -0.894 44.172 45.100 -0.057 0.000 0.973 14 G HN 0.977 nan 8.290 nan 0.000 0.487 15 L N 3.351 124.573 121.223 -0.001 0.000 2.369 15 L HA 0.375 4.715 4.340 -0.000 0.000 0.279 15 L C 1.284 178.176 176.870 0.036 0.000 1.108 15 L CA -0.227 54.622 54.840 0.016 0.000 0.852 15 L CB 0.303 42.391 42.059 0.047 0.000 1.169 15 L HN 0.616 nan 8.230 nan 0.000 0.452 16 I N 3.424 124.021 120.570 0.046 0.000 3.172 16 I HA 0.220 4.390 4.170 -0.000 0.000 0.278 16 I C -0.574 175.655 176.117 0.187 0.000 1.174 16 I CA 0.019 61.375 61.300 0.092 0.000 1.445 16 I CB 0.294 38.342 38.000 0.079 0.000 1.175 16 I HN 0.496 nan 8.210 nan 0.000 0.447 17 Y N 2.981 123.287 120.300 0.009 0.000 2.373 17 Y HA 0.570 5.120 4.550 -0.000 0.000 0.336 17 Y C -1.211 174.708 175.900 0.032 0.000 0.979 17 Y CA -1.402 56.729 58.100 0.052 0.000 1.080 17 Y CB 1.006 39.553 38.460 0.146 0.000 1.190 17 Y HN 0.215 nan 8.280 nan 0.000 0.446 18 Q N 5.926 125.489 119.800 -0.394 0.000 2.289 18 Q HA 0.482 4.822 4.340 -0.000 0.000 0.270 18 Q C -1.928 173.711 176.000 -0.603 0.000 1.038 18 Q CA -0.793 54.705 55.803 -0.510 0.000 0.812 18 Q CB 2.104 30.601 28.738 -0.401 0.000 1.300 18 Q HN 0.864 nan 8.270 nan 0.000 0.427 19 R N 3.062 123.221 120.500 -0.569 0.000 2.985 19 R HA 0.322 4.662 4.340 -0.000 0.000 0.259 19 R C -1.465 174.590 176.300 -0.408 0.000 1.815 19 R CA -0.187 55.696 56.100 -0.361 0.000 1.278 19 R CB 0.373 30.540 30.300 -0.222 0.000 1.403 19 R HN 0.580 nan 8.270 nan 0.000 0.534 20 N N 3.782 122.252 118.700 -0.384 0.000 2.422 20 N HA 0.130 4.870 4.740 -0.000 0.000 0.264 20 N C -0.194 175.164 175.510 -0.253 0.000 1.063 20 N CA 0.206 53.009 53.050 -0.411 0.000 0.959 20 N CB 0.528 38.887 38.487 -0.215 0.000 1.087 20 N HN 0.438 nan 8.380 nan 0.000 0.483 21 F N 0.902 120.823 119.950 -0.048 0.000 2.347 21 F HA 0.294 4.821 4.527 -0.000 0.000 0.266 21 F C 1.965 177.754 175.800 -0.018 0.000 0.884 21 F CA -0.100 57.880 58.000 -0.034 0.000 1.123 21 F CB -0.899 38.081 39.000 -0.033 0.000 1.098 21 F HN 0.165 nan 8.300 nan 0.000 0.803 22 T N 2.055 117.042 114.554 0.721 0.000 2.624 22 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 22 T C 1.656 176.448 174.700 0.154 0.000 1.041 22 T CA 2.248 64.552 62.100 0.341 0.000 1.159 22 T CB -0.583 68.475 68.868 0.317 0.000 0.863 22 T HN 0.264 nan 8.240 nan 0.000 0.434 23 N N 0.929 119.690 118.700 0.102 0.000 2.058 23 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 23 N C 0.007 175.549 175.510 0.053 0.000 1.037 23 N CA 1.122 54.207 53.050 0.058 0.000 0.848 23 N CB -0.440 38.065 38.487 0.031 0.000 1.021 23 N HN 0.350 nan 8.380 nan 0.000 0.422 24 D N 0.872 121.303 120.400 0.051 0.000 3.187 24 D HA -0.145 4.495 4.640 -0.000 0.000 0.244 24 D C -0.362 175.958 176.300 0.033 0.000 1.114 24 D CA 0.671 54.697 54.000 0.043 0.000 0.920 24 D CB -1.147 39.682 40.800 0.048 0.000 0.970 24 D HN 0.744 nan 8.370 nan 0.000 0.418 25 E N -0.817 119.401 120.200 0.029 0.000 3.601 25 E HA 0.027 4.377 4.350 -0.000 0.000 0.142 25 E C -0.201 176.418 176.600 0.031 0.000 0.966 25 E CA -0.521 55.896 56.400 0.028 0.000 1.527 25 E CB -0.077 29.640 29.700 0.027 0.000 1.089 25 E HN 0.201 nan 8.360 nan 0.000 0.383 26 Q N 1.708 121.529 119.800 0.035 0.000 2.398 26 Q HA -0.079 4.261 4.340 -0.000 0.000 0.329 26 Q C 0.484 176.517 176.000 0.054 0.000 1.079 26 Q CA 0.984 56.819 55.803 0.053 0.000 1.041 26 Q CB 0.919 29.687 28.738 0.051 0.000 1.084 26 Q HN 0.316 nan 8.270 nan 0.000 0.386 27 K N 3.186 123.624 120.400 0.063 0.000 2.412 27 K HA 0.208 4.528 4.320 -0.000 0.000 0.202 27 K C -0.225 176.401 176.600 0.043 0.000 1.102 27 K CA 0.038 56.349 56.287 0.040 0.000 1.027 27 K CB 0.673 33.184 32.500 0.019 0.000 0.931 27 K HN 0.490 nan 8.250 nan 0.000 0.557 28 L N 2.241 123.523 121.223 0.098 0.000 2.317 28 L HA 0.311 4.651 4.340 -0.000 0.000 0.281 28 L C -0.374 176.631 176.870 0.226 0.000 1.024 28 L CA -0.989 53.911 54.840 0.100 0.000 0.810 28 L CB 1.454 43.428 42.059 -0.143 0.000 1.240 28 L HN 0.131 nan 8.230 nan 0.000 0.427 29 N N 1.060 119.848 118.700 0.147 0.000 2.518 29 N HA 0.101 4.841 4.740 -0.000 0.000 0.283 29 N C 0.745 176.363 175.510 0.179 0.000 1.119 29 N CA -0.097 53.031 53.050 0.131 0.000 0.983 29 N CB 1.810 40.339 38.487 0.070 0.000 1.139 29 N HN 0.591 nan 8.380 nan 0.000 0.465 30 S N 2.920 118.692 115.700 0.121 0.000 2.393 30 S HA -0.221 4.249 4.470 -0.000 0.000 0.234 30 S C 1.525 176.194 174.600 0.115 0.000 1.064 30 S CA 1.310 59.567 58.200 0.095 0.000 1.088 30 S CB -0.347 62.880 63.200 0.044 0.000 0.939 30 S HN 0.673 nan 8.310 nan 0.000 0.448 31 N N 1.339 120.089 118.700 0.083 0.000 2.069 31 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 31 N C 1.868 177.420 175.510 0.069 0.000 1.031 31 N CA 1.637 54.726 53.050 0.065 0.000 0.852 31 N CB -0.312 38.201 38.487 0.044 0.000 1.018 31 N HN 0.742 nan 8.380 nan 0.000 0.423 32 E N -0.633 119.607 120.200 0.067 0.000 2.106 32 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 32 E C 1.624 178.231 176.600 0.013 0.000 0.984 32 E CA 0.821 57.234 56.400 0.021 0.000 0.806 32 E CB -0.639 29.050 29.700 -0.018 0.000 0.750 32 E HN 0.432 nan 8.360 nan 0.000 0.458 33 Y N 1.494 121.784 120.300 -0.016 0.000 2.207 33 Y HA -0.151 4.399 4.550 -0.000 0.000 0.287 33 Y C 2.324 178.212 175.900 -0.019 0.000 1.156 33 Y CA 1.257 59.341 58.100 -0.027 0.000 1.182 33 Y CB -0.063 38.375 38.460 -0.037 0.000 0.979 33 Y HN -0.017 nan 8.280 nan 0.000 0.521 34 L N -0.640 120.675 121.223 0.153 0.000 2.017 34 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 34 L C 2.194 179.097 176.870 0.055 0.000 1.073 34 L CA 1.392 56.284 54.840 0.087 0.000 0.745 34 L CB -0.557 41.541 42.059 0.066 0.000 0.894 34 L HN 0.274 nan 8.230 nan 0.000 0.432 35 I N -0.455 120.139 120.570 0.040 0.000 2.208 35 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 35 I C 2.541 178.667 176.117 0.016 0.000 1.097 35 I CA 1.373 62.687 61.300 0.023 0.000 1.363 35 I CB -0.251 37.755 38.000 0.010 0.000 1.051 35 I HN 0.288 nan 8.210 nan 0.000 0.413 36 L N 0.872 122.090 121.223 -0.007 0.000 2.012 36 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 36 L C 2.755 179.631 176.870 0.009 0.000 1.073 36 L CA 1.768 56.591 54.840 -0.030 0.000 0.748 36 L CB -0.307 41.681 42.059 -0.118 0.000 0.891 36 L HN 0.233 nan 8.230 nan 0.000 0.431 37 A N -1.091 121.747 122.820 0.030 0.000 1.933 37 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 37 A C 2.353 179.969 177.584 0.054 0.000 1.175 37 A CA 1.982 54.041 52.037 0.035 0.000 0.628 37 A CB -0.661 18.358 19.000 0.033 0.000 0.814 37 A HN 0.542 nan 8.150 nan 0.000 0.444 38 S N -0.491 115.244 115.700 0.058 0.000 2.355 38 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 38 S C 2.060 176.730 174.600 0.116 0.000 1.031 38 S CA 1.734 59.990 58.200 0.094 0.000 0.993 38 S CB -0.541 62.699 63.200 0.067 0.000 0.859 38 S HN 0.691 nan 8.310 nan 0.000 0.453 39 T N 2.863 117.458 114.554 0.069 0.000 2.746 39 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 39 T C 1.744 176.491 174.700 0.078 0.000 1.039 39 T CA 0.913 63.047 62.100 0.056 0.000 1.142 39 T CB -0.432 68.454 68.868 0.030 0.000 0.866 39 T HN 0.209 nan 8.240 nan 0.000 0.444 40 L N 0.091 121.367 121.223 0.088 0.000 2.079 40 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 40 L C 2.590 179.570 176.870 0.183 0.000 1.081 40 L CA 1.450 56.359 54.840 0.114 0.000 0.752 40 L CB -0.416 41.690 42.059 0.079 0.000 0.896 40 L HN 0.341 nan 8.230 nan 0.000 0.433 41 H N -0.358 118.747 119.070 0.058 0.000 2.321 41 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 41 H C 2.002 177.417 175.328 0.146 0.000 1.087 41 H CA 1.688 57.782 56.048 0.077 0.000 1.319 41 H CB -0.374 29.400 29.762 0.021 0.000 1.379 41 H HN 0.219 nan 8.280 nan 0.000 0.501 42 G N -0.245 108.536 108.800 -0.032 0.000 2.404 42 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 42 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 42 G C 1.830 176.705 174.900 -0.042 0.000 1.174 42 G CA 1.127 46.163 45.100 -0.107 0.000 0.780 42 G HN 0.385 nan 8.290 nan 0.000 0.537 43 V N 0.549 120.478 119.914 0.025 0.000 2.407 43 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 43 V C 2.330 178.444 176.094 0.034 0.000 1.055 43 V CA 1.614 63.930 62.300 0.027 0.000 1.049 43 V CB -0.701 31.151 31.823 0.049 0.000 0.662 43 V HN 0.357 nan 8.190 nan 0.000 0.455 44 F N 1.746 121.676 119.950 -0.033 0.000 2.161 44 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 44 F C 2.249 178.022 175.800 -0.044 0.000 1.089 44 F CA 1.379 59.372 58.000 -0.011 0.000 1.282 44 F CB -0.443 38.573 39.000 0.027 0.000 1.010 44 F HN 0.076 nan 8.300 nan 0.000 0.485 45 A N 0.723 123.510 122.820 -0.056 0.000 1.873 45 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 45 A C 2.278 179.773 177.584 -0.148 0.000 1.186 45 A CA 1.750 53.703 52.037 -0.141 0.000 0.616 45 A CB -1.161 17.742 19.000 -0.161 0.000 0.823 45 A HN 0.467 nan 8.150 nan 0.000 0.442 46 I N 0.010 120.517 120.570 -0.106 0.000 2.286 46 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 46 I C 2.902 178.962 176.117 -0.096 0.000 1.115 46 I CA 0.994 62.244 61.300 -0.083 0.000 1.392 46 I CB -0.400 37.569 38.000 -0.053 0.000 1.065 46 I HN 0.352 nan 8.210 nan 0.000 0.418 47 A N 1.122 123.868 122.820 -0.124 0.000 1.940 47 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 47 A C 2.539 180.040 177.584 -0.137 0.000 1.176 47 A CA 2.214 54.177 52.037 -0.124 0.000 0.631 47 A CB -0.806 18.109 19.000 -0.142 0.000 0.814 47 A HN 0.554 nan 8.150 nan 0.000 0.446 48 S N -0.491 115.097 115.700 -0.187 0.000 2.370 48 S HA -0.294 4.176 4.470 -0.000 0.000 0.226 48 S C 2.057 176.602 174.600 -0.091 0.000 1.033 48 S CA 1.639 59.747 58.200 -0.154 0.000 1.011 48 S CB -0.498 62.595 63.200 -0.179 0.000 0.852 48 S HN 0.603 nan 8.310 nan 0.000 0.457 49 Q N 0.920 120.673 119.800 -0.079 0.000 2.046 49 Q HA 0.115 4.455 4.340 -0.000 0.000 0.200 49 Q C 1.853 177.827 176.000 -0.044 0.000 0.975 49 Q CA 1.194 56.965 55.803 -0.052 0.000 0.836 49 Q CB -0.533 28.177 28.738 -0.047 0.000 0.896 49 Q HN 0.569 nan 8.270 nan 0.000 0.428 50 L N 1.313 122.508 121.223 -0.048 0.000 2.737 50 L HA 0.135 4.475 4.340 -0.000 0.000 0.246 50 L C -0.341 176.507 176.870 -0.037 0.000 1.153 50 L CA 0.406 55.222 54.840 -0.039 0.000 0.920 50 L CB -0.599 41.437 42.059 -0.039 0.000 1.090 50 L HN 0.011 nan 8.230 nan 0.000 0.430 51 T N 1.482 116.012 114.554 -0.040 0.000 2.903 51 T HA 0.148 4.498 4.350 -0.000 0.000 0.314 51 T C -1.948 172.738 174.700 -0.023 0.000 1.078 51 T CA -0.523 61.556 62.100 -0.034 0.000 1.114 51 T CB 0.365 69.212 68.868 -0.035 0.000 0.987 51 T HN 0.195 nan 8.240 nan 0.000 0.548 52 P HA 0.184 nan 4.420 nan 0.000 0.273 52 P C 0.448 177.742 177.300 -0.010 0.000 1.250 52 P CA -0.569 62.523 63.100 -0.013 0.000 0.793 52 P CB 0.449 32.142 31.700 -0.010 0.000 1.011 53 K N 0.132 120.527 120.400 -0.008 0.000 2.665 53 K HA 0.067 4.386 4.320 -0.000 0.000 0.196 53 K C 0.430 177.028 176.600 -0.004 0.000 1.021 53 K CA 0.141 56.424 56.287 -0.006 0.000 1.066 53 K CB -1.242 31.255 32.500 -0.005 0.000 0.849 53 K HN 0.400 nan 8.250 nan 0.000 0.500 54 A N 1.925 124.743 122.820 -0.004 0.000 2.899 54 A HA 0.151 4.471 4.320 -0.000 0.000 0.287 54 A C 0.455 178.039 177.584 -0.000 0.000 1.715 54 A CA -0.168 51.869 52.037 -0.001 0.000 1.393 54 A CB -0.873 18.126 19.000 -0.001 0.000 1.070 54 A HN 0.258 nan 8.150 nan 0.000 0.587 68 P HA 0.227 nan 4.420 nan 0.000 0.272 68 P C -0.892 175.955 177.300 -0.754 0.000 1.230 68 P CA 0.459 63.163 63.100 -0.660 0.000 0.788 68 P CB 0.473 31.659 31.700 -0.856 0.000 0.949 69 Y N 0.668 120.776 120.300 -0.320 0.000 2.956 69 Y HA 0.628 5.178 4.550 -0.000 0.000 0.418 69 Y C 0.714 176.525 175.900 -0.148 0.000 1.266 69 Y CA -0.502 57.487 58.100 -0.185 0.000 1.522 69 Y CB 0.237 38.638 38.460 -0.098 0.000 1.524 69 Y HN 0.115 nan 8.280 nan 0.000 0.799 70 I N 1.404 122.083 120.570 0.181 0.000 2.763 70 I HA 0.105 4.275 4.170 -0.000 0.000 0.279 70 I C -2.581 173.636 176.117 0.166 0.000 1.495 70 I CA -1.286 60.117 61.300 0.172 0.000 1.125 70 I CB 2.118 40.239 38.000 0.200 0.000 1.467 70 I HN 0.448 nan 8.210 nan 0.000 0.423 71 P HA 0.062 nan 4.420 nan 0.000 0.253 71 P C 0.389 177.834 177.300 0.241 0.000 1.260 71 P CA 0.339 63.525 63.100 0.143 0.000 0.800 71 P CB -0.240 31.515 31.700 0.091 0.000 1.162 72 Y N -0.717 119.632 120.300 0.082 0.000 4.177 72 Y HA -0.233 4.317 4.550 -0.000 0.000 0.227 72 Y C -1.119 174.831 175.900 0.083 0.000 1.154 72 Y CA 0.167 58.316 58.100 0.082 0.000 1.887 72 Y CB -1.968 36.525 38.460 0.055 0.000 1.594 72 Y HN -0.091 nan 8.280 nan 0.000 0.668 73 V N -1.201 118.748 119.914 0.058 0.000 3.147 73 V HA 0.842 4.962 4.120 -0.000 0.000 0.306 73 V C 0.608 176.734 176.094 0.053 0.000 1.209 73 V CA -0.168 62.142 62.300 0.016 0.000 1.023 73 V CB 1.651 33.517 31.823 0.072 0.000 1.059 73 V HN 0.522 nan 8.190 nan 0.000 0.435 74 G N 1.967 110.806 108.800 0.064 0.000 3.827 74 G HA2 0.141 4.100 3.960 -0.000 0.000 0.218 74 G HA3 0.141 4.100 3.960 -0.000 0.000 0.218 74 G C -0.521 174.454 174.900 0.125 0.000 0.892 74 G CA 0.507 45.713 45.100 0.177 0.000 0.857 74 G HN 0.876 nan 8.290 nan 0.000 0.508 105 D N -0.638 119.720 120.400 -0.069 0.000 2.723 105 D HA 0.426 5.066 4.640 -0.000 0.000 0.247 105 D C 0.740 177.034 176.300 -0.008 0.000 1.134 105 D CA -0.688 53.278 54.000 -0.058 0.000 1.099 105 D CB -0.105 40.686 40.800 -0.016 0.000 1.287 105 D HN 0.189 nan 8.370 nan 0.000 0.634 106 F N -1.109 118.847 119.950 0.010 0.000 2.163 106 F HA 0.251 4.778 4.527 -0.000 0.000 0.297 106 F C 0.747 176.675 175.800 0.213 0.000 1.094 106 F CA 0.450 58.494 58.000 0.074 0.000 1.290 106 F CB -0.106 38.912 39.000 0.030 0.000 1.017 106 F HN 0.116 nan 8.300 nan 0.000 0.483 107 F N 0.911 120.984 119.950 0.205 0.000 2.653 107 F HA 0.313 4.840 4.527 -0.000 0.000 0.327 107 F C -0.503 175.393 175.800 0.159 0.000 1.195 107 F CA -1.564 56.524 58.000 0.146 0.000 0.993 107 F CB 1.133 40.203 39.000 0.116 0.000 1.259 107 F HN -0.149 nan 8.300 nan 0.000 0.478 108 K N 4.586 124.908 120.400 -0.130 0.000 2.533 108 K HA 0.656 4.976 4.320 -0.000 0.000 0.207 108 K C -1.206 175.310 176.600 -0.140 0.000 1.052 108 K CA -0.374 55.901 56.287 -0.019 0.000 1.030 108 K CB 0.910 33.454 32.500 0.073 0.000 1.522 108 K HN 0.649 nan 8.250 nan 0.000 0.543 109 E N 1.139 121.285 120.200 -0.091 0.000 2.409 109 E HA 0.221 4.571 4.350 -0.000 0.000 0.280 109 E C -3.061 173.599 176.600 0.101 0.000 1.079 109 E CA -2.267 54.095 56.400 -0.064 0.000 0.840 109 E CB 1.768 31.338 29.700 -0.218 0.000 1.309 109 E HN 0.254 nan 8.360 nan 0.000 0.447 110 P HA 0.107 nan 4.420 nan 0.000 0.280 110 P C -0.917 176.389 177.300 0.011 0.000 1.300 110 P CA -0.055 62.990 63.100 -0.091 0.000 0.785 110 P CB -0.237 31.346 31.700 -0.195 0.000 0.874 111 F N 1.150 121.147 119.950 0.080 0.000 2.362 111 F HA 0.639 5.166 4.527 -0.000 0.000 0.311 111 F C 0.102 175.821 175.800 -0.135 0.000 1.161 111 F CA -0.955 57.071 58.000 0.043 0.000 1.085 111 F CB -0.328 38.667 39.000 -0.009 0.000 1.311 111 F HN 0.053 nan 8.300 nan 0.000 0.524 112 T N 2.468 117.089 114.554 0.111 0.000 2.799 112 T HA 0.244 4.593 4.350 -0.000 0.000 0.286 112 T C -0.093 174.390 174.700 -0.362 0.000 0.973 112 T CA -0.815 61.205 62.100 -0.134 0.000 1.035 112 T CB 0.436 69.217 68.868 -0.145 0.000 0.932 112 T HN 0.777 nan 8.240 nan 0.000 0.469 113 N N 1.774 120.306 118.700 -0.279 0.000 2.458 113 N HA 0.253 4.993 4.740 -0.000 0.000 0.271 113 N C -0.237 175.098 175.510 -0.293 0.000 1.210 113 N CA -0.711 52.139 53.050 -0.334 0.000 0.978 113 N CB 1.326 39.786 38.487 -0.045 0.000 1.206 113 N HN 0.722 nan 8.380 nan 0.000 0.536 114 W N -1.035 120.372 121.300 0.180 0.000 4.168 114 W HA 0.267 4.927 4.660 -0.000 0.000 0.211 114 W C 0.553 177.145 176.519 0.121 0.000 1.002 114 W CA -0.459 56.957 57.345 0.119 0.000 1.903 114 W CB -0.686 28.821 29.460 0.079 0.000 0.828 114 W HN 0.434 nan 8.180 nan 0.000 0.876 115 N N 3.932 122.894 118.700 0.437 0.000 2.434 115 N HA 0.015 4.755 4.740 -0.000 0.000 0.273 115 N C 0.014 175.662 175.510 0.230 0.000 1.210 115 N CA 0.399 53.646 53.050 0.329 0.000 0.992 115 N CB 0.463 39.209 38.487 0.432 0.000 1.355 115 N HN 0.362 nan 8.380 nan 0.000 0.495 116 K N 0.695 121.192 120.400 0.161 0.000 2.500 116 K HA 0.043 4.363 4.320 -0.000 0.000 0.206 116 K C 0.495 177.131 176.600 0.060 0.000 1.034 116 K CA -0.130 56.220 56.287 0.104 0.000 1.179 116 K CB 0.367 32.919 32.500 0.086 0.000 0.884 116 K HN 0.542 nan 8.250 nan 0.000 0.493 117 S N -0.634 115.089 115.700 0.039 0.000 2.800 117 S HA 0.153 4.623 4.470 -0.000 0.000 0.266 117 S C 0.355 174.858 174.600 -0.161 0.000 1.029 117 S CA -0.352 57.825 58.200 -0.039 0.000 1.302 117 S CB 0.615 63.794 63.200 -0.036 0.000 1.212 117 S HN 0.286 nan 8.310 nan 0.000 0.683 118 G N 1.065 109.743 108.800 -0.203 0.000 2.491 118 G HA2 0.565 4.525 3.960 -0.000 0.000 0.327 118 G HA3 0.565 4.525 3.960 -0.000 0.000 0.327 118 G C -0.532 174.166 174.900 -0.336 0.000 1.189 118 G CA -0.932 43.734 45.100 -0.724 0.000 0.956 118 G HN 0.503 nan 8.290 nan 0.000 0.491 119 L N 1.063 122.022 121.223 -0.439 0.000 2.827 119 L HA 0.082 4.422 4.340 -0.000 0.000 0.280 119 L C 1.554 178.641 176.870 0.362 0.000 1.122 119 L CA -0.070 54.829 54.840 0.098 0.000 1.044 119 L CB 0.083 42.284 42.059 0.237 0.000 1.402 119 L HN 0.634 nan 8.230 nan 0.000 0.467 120 R N 2.701 123.342 120.500 0.236 0.000 2.210 120 R HA 0.097 4.437 4.340 -0.000 0.000 0.203 120 R C 0.215 176.633 176.300 0.196 0.000 1.010 120 R CA 0.385 56.648 56.100 0.272 0.000 1.008 120 R CB 0.251 30.684 30.300 0.222 0.000 0.923 120 R HN 0.696 nan 8.270 nan 0.000 0.469 121 Q N 0.341 120.199 119.800 0.098 0.000 2.438 121 Q HA 0.315 4.655 4.340 -0.000 0.000 0.272 121 Q C -2.162 173.812 176.000 -0.042 0.000 0.994 121 Q CA -0.586 55.192 55.803 -0.041 0.000 0.887 121 Q CB 1.969 30.631 28.738 -0.127 0.000 1.432 121 Q HN 0.117 nan 8.270 nan 0.000 0.392 122 L N 3.937 125.115 121.223 -0.076 0.000 2.406 122 L HA 0.806 5.146 4.340 -0.000 0.000 0.272 122 L C -1.477 175.360 176.870 -0.056 0.000 0.980 122 L CA -0.355 54.474 54.840 -0.018 0.000 0.831 122 L CB 1.359 43.459 42.059 0.068 0.000 1.253 122 L HN 0.904 nan 8.230 nan 0.000 0.406 123 C N 1.591 120.837 119.300 -0.090 0.000 2.547 123 C HA 0.975 5.435 4.460 -0.000 0.000 0.313 123 C C 0.511 175.384 174.990 -0.195 0.000 1.191 123 C CA 0.225 59.162 59.018 -0.136 0.000 1.474 123 C CB 0.570 28.231 27.740 -0.131 0.000 2.081 123 C HN 0.997 nan 8.230 nan 0.000 0.476 124 T N -1.572 112.780 114.554 -0.338 0.000 2.551 124 T HA 0.504 4.854 4.350 -0.000 0.000 0.249 124 T C 0.126 174.646 174.700 -0.299 0.000 0.851 124 T CA -0.015 61.855 62.100 -0.383 0.000 1.149 124 T CB 0.863 69.336 68.868 -0.657 0.000 1.456 124 T HN 0.569 nan 8.240 nan 0.000 0.514 125 D N -0.083 120.143 120.400 -0.289 0.000 2.327 125 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 125 D C 1.853 178.050 176.300 -0.172 0.000 0.989 125 D CA 0.589 54.482 54.000 -0.178 0.000 0.873 125 D CB 0.295 41.017 40.800 -0.129 0.000 0.955 125 D HN 0.481 nan 8.370 nan 0.000 0.515 126 Q N -0.491 119.131 119.800 -0.296 0.000 2.378 126 Q HA 0.157 4.497 4.340 -0.000 0.000 0.216 126 Q C 0.167 176.163 176.000 -0.008 0.000 0.892 126 Q CA 0.337 56.049 55.803 -0.152 0.000 0.931 126 Q CB 1.095 29.787 28.738 -0.076 0.000 1.086 126 Q HN 0.286 nan 8.270 nan 0.000 0.528 127 F N -3.217 116.727 119.950 -0.010 0.000 3.485 127 F HA 0.486 5.013 4.527 -0.000 0.000 0.328 127 F C -1.391 174.394 175.800 -0.026 0.000 1.111 127 F CA -1.179 56.820 58.000 -0.001 0.000 0.847 127 F CB 0.949 39.950 39.000 0.002 0.000 1.558 127 F HN -0.390 nan 8.300 nan 0.000 0.491 128 T N 2.407 117.215 114.554 0.422 0.000 3.313 128 T HA 0.339 4.689 4.350 -0.000 0.000 0.333 128 T C -1.005 173.666 174.700 -0.048 0.000 0.904 128 T CA -0.323 61.829 62.100 0.086 0.000 1.079 128 T CB 0.746 69.560 68.868 -0.090 0.000 1.017 128 T HN 0.899 nan 8.240 nan 0.000 0.471 129 M N 3.960 123.572 119.600 0.021 0.000 2.217 129 M HA 0.558 5.038 4.480 -0.000 0.000 0.354 129 M C -1.492 174.686 176.300 -0.204 0.000 1.225 129 M CA 0.149 55.454 55.300 0.008 0.000 1.137 129 M CB 0.232 32.866 32.600 0.057 0.000 1.576 129 M HN 0.494 nan 8.290 nan 0.000 0.461 130 F N 5.943 125.973 119.950 0.134 0.000 2.513 130 F HA 0.393 4.920 4.527 -0.000 0.000 0.358 130 F C -0.724 175.190 175.800 0.190 0.000 1.118 130 F CA -0.733 57.364 58.000 0.160 0.000 1.037 130 F CB 0.780 39.871 39.000 0.153 0.000 1.276 130 F HN 0.370 nan 8.300 nan 0.000 0.446 131 I N 4.410 125.176 120.570 0.327 0.000 2.294 131 I HA 0.007 4.177 4.170 -0.000 0.000 0.295 131 I C -0.630 175.686 176.117 0.331 0.000 1.098 131 I CA -0.405 61.051 61.300 0.260 0.000 1.277 131 I CB -0.268 37.845 38.000 0.189 0.000 1.434 131 I HN 0.385 nan 8.210 nan 0.000 0.498 132 Y N 7.628 128.047 120.300 0.199 0.000 2.595 132 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 132 Y C -0.012 175.991 175.900 0.172 0.000 0.996 132 Y CA -1.143 57.077 58.100 0.200 0.000 1.260 132 Y CB 0.348 38.921 38.460 0.188 0.000 1.108 132 Y HN 0.664 nan 8.280 nan 0.000 0.509 133 Q N 3.007 122.698 119.800 -0.182 0.000 2.245 133 Q HA 0.596 4.936 4.340 -0.000 0.000 0.256 133 Q C -0.526 175.230 176.000 -0.406 0.000 0.942 133 Q CA -0.875 54.710 55.803 -0.362 0.000 0.896 133 Q CB 1.565 30.115 28.738 -0.313 0.000 1.272 133 Q HN 0.615 nan 8.270 nan 0.000 0.442 134 T N -0.270 113.961 114.554 -0.538 0.000 2.913 134 T HA 0.204 4.554 4.350 -0.000 0.000 0.287 134 T C 0.970 175.241 174.700 -0.714 0.000 1.008 134 T CA -0.927 60.777 62.100 -0.661 0.000 1.067 134 T CB 0.802 69.152 68.868 -0.864 0.000 0.996 134 T HN 0.767 nan 8.240 nan 0.000 0.513 135 L N 1.858 122.268 121.223 -1.354 0.000 2.129 135 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 135 L C 2.704 179.262 176.870 -0.519 0.000 1.087 135 L CA 2.091 56.312 54.840 -1.032 0.000 0.757 135 L CB -0.725 40.500 42.059 -1.390 0.000 0.896 135 L HN 1.080 nan 8.230 nan 0.000 0.434 136 T N -3.752 110.533 114.554 -0.447 0.000 3.163 136 T HA 0.098 4.448 4.350 -0.000 0.000 0.260 136 T C 1.381 175.963 174.700 -0.197 0.000 1.156 136 T CA 0.637 62.604 62.100 -0.221 0.000 1.072 136 T CB -0.040 68.783 68.868 -0.075 0.000 0.937 136 T HN 0.626 nan 8.240 nan 0.000 0.528 137 G N 0.940 109.588 108.800 -0.253 0.000 2.241 137 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 137 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 137 G C 0.035 174.781 174.900 -0.257 0.000 0.998 137 G CA -0.008 44.975 45.100 -0.195 0.000 0.621 137 G HN 0.647 nan 8.290 nan 0.000 0.519 138 L N 0.755 121.790 121.223 -0.314 0.000 2.485 138 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 138 L C 0.620 177.206 176.870 -0.474 0.000 1.207 138 L CA 0.499 55.080 54.840 -0.432 0.000 0.855 138 L CB 0.470 42.226 42.059 -0.505 0.000 1.114 138 L HN 0.106 nan 8.230 nan 0.000 0.485 139 K N 4.067 124.156 120.400 -0.518 0.000 2.559 139 K HA 0.431 4.751 4.320 -0.000 0.000 0.249 139 K C -1.362 175.034 176.600 -0.340 0.000 0.958 139 K CA -0.421 55.627 56.287 -0.399 0.000 0.901 139 K CB 1.264 33.505 32.500 -0.431 0.000 1.124 139 K HN 0.166 nan 8.250 nan 0.000 0.437 140 F N 1.855 121.725 119.950 -0.133 0.000 2.408 140 F HA 0.323 4.850 4.527 -0.000 0.000 0.344 140 F C 0.354 176.224 175.800 0.116 0.000 1.112 140 F CA -0.889 57.132 58.000 0.035 0.000 1.096 140 F CB 1.226 40.306 39.000 0.134 0.000 1.129 140 F HN 0.048 nan 8.300 nan 0.000 0.486 141 V N 2.024 122.104 119.914 0.277 0.000 2.604 141 V HA 0.840 4.960 4.120 -0.000 0.000 0.305 141 V C -0.376 175.862 176.094 0.241 0.000 1.043 141 V CA -1.181 61.265 62.300 0.244 0.000 0.888 141 V CB 1.553 33.458 31.823 0.136 0.000 0.995 141 V HN 0.879 nan 8.190 nan 0.000 0.429 142 A N 5.071 128.061 122.820 0.283 0.000 2.304 142 A HA 0.833 5.153 4.320 -0.000 0.000 0.314 142 A C -0.794 176.925 177.584 0.225 0.000 1.187 142 A CA -0.483 51.692 52.037 0.230 0.000 0.810 142 A CB 0.654 19.783 19.000 0.215 0.000 1.183 142 A HN 0.620 nan 8.150 nan 0.000 0.487 143 I N 2.104 122.716 120.570 0.069 0.000 2.321 143 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 143 I C 0.184 176.318 176.117 0.029 0.000 0.998 143 I CA 0.076 61.372 61.300 -0.007 0.000 1.227 143 I CB 1.401 39.280 38.000 -0.201 0.000 1.368 143 I HN 0.510 nan 8.210 nan 0.000 0.466 144 S N 3.554 119.344 115.700 0.150 0.000 2.474 144 S HA 0.162 4.632 4.470 -0.000 0.000 0.321 144 S C 1.182 175.889 174.600 0.177 0.000 1.080 144 S CA -0.557 57.733 58.200 0.151 0.000 1.106 144 S CB 1.314 64.655 63.200 0.234 0.000 0.984 144 S HN 0.748 nan 8.310 nan 0.000 0.464 145 S N 2.611 118.379 115.700 0.114 0.000 2.440 145 S HA -0.098 4.372 4.470 -0.000 0.000 0.238 145 S C 1.143 175.820 174.600 0.128 0.000 1.010 145 S CA 0.781 59.059 58.200 0.130 0.000 0.972 145 S CB -0.502 62.745 63.200 0.078 0.000 0.774 145 S HN 0.769 nan 8.310 nan 0.000 0.501 146 S N 0.501 116.268 115.700 0.112 0.000 2.614 146 S HA 0.585 5.055 4.470 -0.000 0.000 0.265 146 S C 0.308 174.971 174.600 0.106 0.000 1.303 146 S CA -0.658 57.596 58.200 0.090 0.000 1.000 146 S CB 0.998 64.243 63.200 0.076 0.000 0.935 146 S HN 0.225 nan 8.310 nan 0.000 0.551 147 V N 1.247 121.200 119.914 0.066 0.000 3.770 147 V HA 0.682 4.802 4.120 -0.000 0.000 0.288 147 V C 0.299 176.424 176.094 0.050 0.000 1.291 147 V CA -0.965 61.359 62.300 0.040 0.000 0.948 147 V CB 1.386 33.205 31.823 -0.008 0.000 1.269 147 V HN 1.019 nan 8.190 nan 0.000 0.469 170 L N 2.318 123.558 121.223 0.027 0.000 2.362 170 L HA 0.290 4.630 4.340 -0.000 0.000 0.219 170 L C 2.287 179.183 176.870 0.042 0.000 1.134 170 L CA 1.803 56.648 54.840 0.008 0.000 0.807 170 L CB -0.466 41.573 42.059 -0.034 0.000 0.927 170 L HN 0.300 nan 8.230 nan 0.000 0.447 171 A N -0.360 122.517 122.820 0.095 0.000 1.972 171 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 171 A C 2.175 179.869 177.584 0.184 0.000 1.169 171 A CA 1.879 54.002 52.037 0.143 0.000 0.635 171 A CB -0.704 18.443 19.000 0.245 0.000 0.810 171 A HN 0.491 nan 8.150 nan 0.000 0.446 172 I N -1.212 119.553 120.570 0.324 0.000 2.353 172 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 172 I C 2.648 178.834 176.117 0.115 0.000 1.119 172 I CA 1.463 63.013 61.300 0.416 0.000 1.417 172 I CB -0.347 37.857 38.000 0.340 0.000 1.078 172 I HN 0.322 nan 8.210 nan 0.000 0.421 173 Q N 1.424 121.265 119.800 0.070 0.000 2.096 173 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 173 Q C 2.191 178.186 176.000 -0.008 0.000 0.982 173 Q CA 2.017 57.843 55.803 0.038 0.000 0.850 173 Q CB -0.354 28.405 28.738 0.034 0.000 0.901 173 Q HN 0.729 nan 8.270 nan 0.000 0.422 174 I N -2.254 118.275 120.570 -0.069 0.000 2.163 174 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 174 I C 2.073 178.103 176.117 -0.145 0.000 1.085 174 I CA 1.777 63.018 61.300 -0.098 0.000 1.347 174 I CB -0.584 37.327 38.000 -0.147 0.000 1.044 174 I HN 0.121 nan 8.210 nan 0.000 0.408 175 A N 0.685 123.287 122.820 -0.363 0.000 1.930 175 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 175 A C 1.856 179.369 177.584 -0.118 0.000 1.175 175 A CA 2.033 53.856 52.037 -0.357 0.000 0.627 175 A CB -0.880 17.554 19.000 -0.943 0.000 0.815 175 A HN 0.535 nan 8.150 nan 0.000 0.443 176 D N -0.090 120.259 120.400 -0.084 0.000 2.117 176 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 176 D C 1.905 178.157 176.300 -0.079 0.000 0.987 176 D CA 1.299 55.239 54.000 -0.100 0.000 0.829 176 D CB -0.256 40.579 40.800 0.059 0.000 0.961 176 D HN 0.550 nan 8.370 nan 0.000 0.460 177 N N -0.885 117.864 118.700 0.082 0.000 2.135 177 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 177 N C 1.730 177.216 175.510 -0.039 0.000 1.027 177 N CA 0.463 53.579 53.050 0.110 0.000 0.849 177 N CB -0.141 38.453 38.487 0.177 0.000 1.002 177 N HN 0.136 nan 8.380 nan 0.000 0.425 178 F N 2.322 122.179 119.950 -0.154 0.000 2.146 178 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 178 F C 2.069 177.751 175.800 -0.197 0.000 1.096 178 F CA 0.962 58.861 58.000 -0.168 0.000 1.275 178 F CB -0.171 38.745 39.000 -0.141 0.000 1.008 178 F HN -0.062 nan 8.300 nan 0.000 0.480 179 L N -0.023 121.138 121.223 -0.102 0.000 2.072 179 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 179 L C 2.704 179.378 176.870 -0.328 0.000 1.079 179 L CA 1.215 55.962 54.840 -0.156 0.000 0.752 179 L CB -0.888 41.261 42.059 0.150 0.000 0.906 179 L HN 0.115 nan 8.230 nan 0.000 0.436 180 R N 1.335 121.534 120.500 -0.501 0.000 2.105 180 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 180 R C 2.101 178.182 176.300 -0.364 0.000 1.135 180 R CA 1.443 57.300 56.100 -0.404 0.000 0.967 180 R CB -0.065 29.747 30.300 -0.814 0.000 0.861 180 R HN 0.378 nan 8.270 nan 0.000 0.442 181 K N -0.247 119.855 120.400 -0.497 0.000 2.026 181 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 181 K C 2.062 178.257 176.600 -0.676 0.000 1.048 181 K CA 1.536 57.418 56.287 -0.676 0.000 0.929 181 K CB -0.083 31.970 32.500 -0.745 0.000 0.713 181 K HN 0.015 nan 8.250 nan 0.000 0.439 182 V N 0.770 120.294 119.914 -0.651 0.000 2.427 182 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 182 V C 2.075 177.965 176.094 -0.341 0.000 1.051 182 V CA 1.561 63.582 62.300 -0.466 0.000 1.048 182 V CB -0.601 30.975 31.823 -0.412 0.000 0.666 182 V HN 0.289 nan 8.190 nan 0.000 0.456 183 Y N 0.145 119.947 120.300 -0.831 0.000 2.181 183 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 183 Y C 2.613 178.433 175.900 -0.133 0.000 1.146 183 Y CA 1.591 59.191 58.100 -0.834 0.000 1.164 183 Y CB -0.944 37.125 38.460 -0.652 0.000 0.982 183 Y HN 0.251 nan 8.280 nan 0.000 0.515 184 C N -0.218 118.929 119.300 -0.254 0.000 2.413 184 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 184 C C 2.734 177.663 174.990 -0.101 0.000 1.248 184 C CA 1.203 60.081 59.018 -0.233 0.000 1.742 184 C CB -1.702 25.920 27.740 -0.197 0.000 2.017 184 C HN 0.673 nan 8.230 nan 0.000 0.481 185 L N -0.033 121.132 121.223 -0.097 0.000 2.042 185 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 185 L C 2.265 179.245 176.870 0.183 0.000 1.076 185 L CA 2.218 57.095 54.840 0.062 0.000 0.749 185 L CB -1.355 40.745 42.059 0.068 0.000 0.893 185 L HN 0.613 nan 8.230 nan 0.000 0.432 186 Y N -0.324 119.986 120.300 0.017 0.000 2.207 186 Y HA -0.290 4.260 4.550 -0.000 0.000 0.287 186 Y C 2.638 178.421 175.900 -0.194 0.000 1.156 186 Y CA 1.805 59.763 58.100 -0.236 0.000 1.182 186 Y CB -0.293 38.199 38.460 0.054 0.000 0.979 186 Y HN 0.345 nan 8.280 nan 0.000 0.521 187 S N -0.536 115.142 115.700 -0.037 0.000 2.355 187 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 187 S C 1.595 176.123 174.600 -0.120 0.000 1.031 187 S CA 1.445 59.545 58.200 -0.166 0.000 0.993 187 S CB -0.616 62.470 63.200 -0.190 0.000 0.859 187 S HN 0.495 nan 8.310 nan 0.000 0.453 188 D N 0.508 120.935 120.400 0.045 0.000 2.103 188 D HA 0.030 4.670 4.640 -0.000 0.000 0.199 188 D C 1.748 178.077 176.300 0.048 0.000 0.978 188 D CA 1.144 55.209 54.000 0.108 0.000 0.829 188 D CB -0.340 40.670 40.800 0.349 0.000 0.981 188 D HN 0.442 nan 8.370 nan 0.000 0.464 189 Y N 0.192 120.395 120.300 -0.161 0.000 2.184 189 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 189 Y C 2.477 178.145 175.900 -0.385 0.000 1.129 189 Y CA 0.244 58.213 58.100 -0.219 0.000 1.144 189 Y CB -0.962 37.436 38.460 -0.103 0.000 0.995 189 Y HN -0.139 nan 8.280 nan 0.000 0.513 190 V N -0.422 119.186 119.914 -0.509 0.000 2.323 190 V HA -0.273 3.847 4.120 -0.000 0.000 0.244 190 V C 2.315 178.132 176.094 -0.462 0.000 1.041 190 V CA 1.551 63.392 62.300 -0.765 0.000 1.025 190 V CB -0.536 30.440 31.823 -1.412 0.000 0.656 190 V HN 0.318 nan 8.190 nan 0.000 0.451 191 M N -0.354 118.981 119.600 -0.443 0.000 2.200 191 M HA -0.085 4.394 4.480 -0.000 0.000 0.265 191 M C 1.965 178.186 176.300 -0.132 0.000 1.066 191 M CA 1.594 56.760 55.300 -0.223 0.000 1.127 191 M CB -1.008 31.461 32.600 -0.218 0.000 1.379 191 M HN 0.211 nan 8.290 nan 0.000 0.420 192 K N 0.175 120.478 120.400 -0.160 0.000 2.426 192 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 192 K C 0.169 176.692 176.600 -0.129 0.000 1.028 192 K CA 0.064 56.270 56.287 -0.136 0.000 1.047 192 K CB -0.092 32.313 32.500 -0.160 0.000 0.821 192 K HN 0.093 nan 8.250 nan 0.000 0.513 193 D N 1.167 121.492 120.400 -0.125 0.000 2.348 193 D HA 0.028 4.668 4.640 -0.000 0.000 0.259 193 D C -1.859 174.421 176.300 -0.034 0.000 1.296 193 D CA -2.067 51.881 54.000 -0.087 0.000 0.931 193 D CB 1.116 41.867 40.800 -0.081 0.000 1.067 193 D HN -0.061 nan 8.370 nan 0.000 0.503 194 P HA -0.105 nan 4.420 nan 0.000 0.223 194 P C 0.579 177.864 177.300 -0.025 0.000 1.144 194 P CA 0.831 63.907 63.100 -0.040 0.000 0.783 194 P CB 0.145 31.818 31.700 -0.044 0.000 0.771 195 S N -2.640 113.055 115.700 -0.008 0.000 2.552 195 S HA 0.131 4.601 4.470 -0.000 0.000 0.246 195 S C -0.242 174.398 174.600 0.066 0.000 1.019 195 S CA -0.633 57.572 58.200 0.008 0.000 1.045 195 S CB -0.945 62.257 63.200 0.002 0.000 0.784 195 S HN 0.024 nan 8.310 nan 0.000 0.453 196 Y N 2.534 122.781 120.300 -0.088 0.000 2.328 196 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 196 Y C -0.820 175.032 175.900 -0.080 0.000 0.958 196 Y CA -1.704 56.339 58.100 -0.095 0.000 1.167 196 Y CB 1.509 39.883 38.460 -0.143 0.000 1.151 196 Y HN 0.224 nan 8.280 nan 0.000 0.470 197 S N 7.550 122.935 115.700 -0.525 0.000 2.404 197 S HA 0.361 4.831 4.470 -0.000 0.000 0.309 197 S C 0.225 174.250 174.600 -0.958 0.000 1.076 197 S CA -0.935 56.925 58.200 -0.566 0.000 1.095 197 S CB 0.141 63.195 63.200 -0.243 0.000 0.972 197 S HN 0.663 nan 8.310 nan 0.000 0.484 198 M N 2.621 121.638 119.600 -0.971 0.000 2.122 198 M HA -0.095 4.385 4.480 -0.000 0.000 0.290 198 M C 1.056 177.218 176.300 -0.230 0.000 0.953 198 M CA 0.956 55.875 55.300 -0.635 0.000 0.996 198 M CB -0.659 31.779 32.600 -0.269 0.000 1.316 198 M HN 0.737 nan 8.290 nan 0.000 0.400 199 E N -2.046 118.162 120.200 0.013 0.000 2.670 199 E HA -0.233 4.117 4.350 -0.000 0.000 0.257 199 E C -0.474 176.166 176.600 0.066 0.000 1.186 199 E CA 1.093 57.520 56.400 0.045 0.000 0.734 199 E CB -1.396 28.292 29.700 -0.020 0.000 1.325 199 E HN 0.466 nan 8.360 nan 0.000 0.426 200 M N 0.210 119.901 119.600 0.151 0.000 2.528 200 M HA 0.363 4.843 4.480 -0.000 0.000 0.321 200 M C -2.060 174.400 176.300 0.267 0.000 1.153 200 M CA -2.609 52.791 55.300 0.167 0.000 0.951 200 M CB 1.064 33.720 32.600 0.093 0.000 1.705 200 M HN -0.308 nan 8.290 nan 0.000 0.451 201 P HA 0.012 nan 4.420 nan 0.000 0.271 201 P C -0.808 176.546 177.300 0.089 0.000 1.212 201 P CA 0.397 63.568 63.100 0.119 0.000 0.788 201 P CB 0.297 32.053 31.700 0.093 0.000 0.865 202 I N 1.404 121.977 120.570 0.005 0.000 2.371 202 I HA 0.321 4.491 4.170 -0.000 0.000 0.282 202 I C 1.304 177.380 176.117 -0.067 0.000 1.031 202 I CA -0.363 60.836 61.300 -0.169 0.000 1.180 202 I CB 0.765 38.541 38.000 -0.374 0.000 1.336 202 I HN 0.146 nan 8.210 nan 0.000 0.467 203 R N 3.222 123.701 120.500 -0.034 0.000 3.782 203 R HA 0.184 4.524 4.340 -0.000 0.000 0.291 203 R C 0.195 176.491 176.300 -0.007 0.000 1.539 203 R CA -0.121 55.986 56.100 0.011 0.000 1.345 203 R CB 0.424 30.742 30.300 0.030 0.000 1.408 203 R HN 0.564 nan 8.270 nan 0.000 0.654 204 S N -0.013 115.663 115.700 -0.040 0.000 2.475 204 S HA 0.061 4.531 4.470 -0.000 0.000 0.281 204 S C 1.129 175.766 174.600 0.061 0.000 1.198 204 S CA -0.753 57.441 58.200 -0.009 0.000 1.063 204 S CB 0.964 64.134 63.200 -0.049 0.000 0.972 204 S HN 0.466 nan 8.310 nan 0.000 0.486 205 N N 4.198 122.934 118.700 0.061 0.000 2.142 205 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 205 N C 1.343 176.917 175.510 0.106 0.000 1.023 205 N CA 1.312 54.405 53.050 0.072 0.000 0.852 205 N CB -0.286 38.231 38.487 0.050 0.000 0.998 205 N HN 0.584 nan 8.380 nan 0.000 0.424 206 L N 0.322 121.635 121.223 0.150 0.000 2.109 206 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 206 L C 2.159 179.187 176.870 0.262 0.000 1.086 206 L CA 0.865 55.855 54.840 0.251 0.000 0.760 206 L CB -1.074 41.232 42.059 0.412 0.000 0.910 206 L HN 0.113 nan 8.230 nan 0.000 0.437 207 F N 0.807 120.782 119.950 0.043 0.000 2.126 207 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 207 F C 2.355 178.122 175.800 -0.056 0.000 1.096 207 F CA 1.470 59.416 58.000 -0.089 0.000 1.255 207 F CB -0.424 38.448 39.000 -0.214 0.000 0.997 207 F HN 0.233 nan 8.300 nan 0.000 0.479 208 D N -0.056 120.383 120.400 0.066 0.000 2.123 208 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 208 D C 1.977 178.246 176.300 -0.052 0.000 0.992 208 D CA 1.502 55.514 54.000 0.021 0.000 0.833 208 D CB -0.108 40.751 40.800 0.097 0.000 0.954 208 D HN 0.322 nan 8.370 nan 0.000 0.455 209 E N 1.052 121.236 120.200 -0.025 0.000 2.051 209 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 209 E C 2.041 178.578 176.600 -0.105 0.000 0.991 209 E CA 0.918 57.290 56.400 -0.046 0.000 0.799 209 E CB -0.036 29.662 29.700 -0.003 0.000 0.748 209 E HN 0.196 nan 8.360 nan 0.000 0.449 210 K N 0.065 120.365 120.400 -0.168 0.000 2.103 210 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 210 K C 2.171 178.624 176.600 -0.246 0.000 1.052 210 K CA 1.351 57.507 56.287 -0.219 0.000 0.945 210 K CB -0.077 32.223 32.500 -0.334 0.000 0.722 210 K HN 0.174 nan 8.250 nan 0.000 0.443 211 V N -0.753 118.954 119.914 -0.344 0.000 2.323 211 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 211 V C 2.009 178.023 176.094 -0.133 0.000 1.041 211 V CA 1.354 63.493 62.300 -0.269 0.000 1.025 211 V CB -0.591 31.038 31.823 -0.323 0.000 0.656 211 V HN 0.127 nan 8.190 nan 0.000 0.451 212 K N 0.367 120.661 120.400 -0.176 0.000 2.063 212 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 212 K C 2.399 178.870 176.600 -0.215 0.000 1.048 212 K CA 1.862 57.978 56.287 -0.286 0.000 0.928 212 K CB -0.250 32.100 32.500 -0.250 0.000 0.713 212 K HN 0.463 nan 8.250 nan 0.000 0.442 213 K N 0.258 120.578 120.400 -0.134 0.000 2.097 213 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 213 K C 2.123 178.697 176.600 -0.044 0.000 1.049 213 K CA 1.120 57.356 56.287 -0.086 0.000 0.933 213 K CB 0.010 32.474 32.500 -0.060 0.000 0.717 213 K HN 0.158 nan 8.250 nan 0.000 0.442 214 M N 0.582 120.171 119.600 -0.018 0.000 2.175 214 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 214 M C 2.219 178.672 176.300 0.255 0.000 1.063 214 M CA 1.298 56.663 55.300 0.108 0.000 1.119 214 M CB -0.101 32.507 32.600 0.013 0.000 1.377 214 M HN 0.067 nan 8.290 nan 0.000 0.415 215 V N -2.284 117.712 119.914 0.137 0.000 2.453 215 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 215 V C 1.590 177.637 176.094 -0.077 0.000 1.048 215 V CA 1.646 63.958 62.300 0.021 0.000 1.049 215 V CB -1.037 30.748 31.823 -0.063 0.000 0.672 215 V HN 0.446 nan 8.190 nan 0.000 0.457 216 E N 0.872 121.008 120.200 -0.106 0.000 2.107 216 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 216 E C 2.118 178.694 176.600 -0.041 0.000 0.982 216 E CA 1.242 57.590 56.400 -0.086 0.000 0.809 216 E CB -0.254 29.386 29.700 -0.100 0.000 0.756 216 E HN 0.624 nan 8.360 nan 0.000 0.459 217 N N 1.076 119.768 118.700 -0.014 0.000 2.084 217 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 217 N C 1.904 177.412 175.510 -0.003 0.000 1.030 217 N CA 0.719 53.771 53.050 0.004 0.000 0.849 217 N CB -0.275 38.229 38.487 0.028 0.000 1.012 217 N HN 0.102 nan 8.380 nan 0.000 0.423 218 L N 1.915 123.127 121.223 -0.017 0.000 2.083 218 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 218 L C 1.394 178.218 176.870 -0.077 0.000 1.083 218 L CA 1.273 56.071 54.840 -0.070 0.000 0.752 218 L CB -0.743 41.185 42.059 -0.217 0.000 0.899 218 L HN 0.238 nan 8.230 nan 0.000 0.433 219 Q N 0.000 119.759 119.800 -0.068 0.000 2.315 219 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 219 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 219 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481