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 2o01_1_2 DATA FIRST_RESID 16 DATA SEQUENCE PEWLDGSLPG DFGFDPLGLS SDPESLRWNV QAELVHSRWA MLGAAGIFIP DATA SEQUENCE EFLTKLGILN TPSWYTAGEQ EYFTDTTTLF IVELVFIGWA EGRRWADILN DATA SEQUENCE PGCVNXXXXX XXXXXXXXXX XXXXXLWFDP LGWGSASPQK LKELRTKEIK DATA SEQUENCE NGRLAMLAVM GAWFQHIYTG TGPIDNLFAH LADPGH 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.350 177.300 0.083 0.000 1.155 16 P CA 0.000 63.134 63.100 0.057 0.000 0.800 16 P CB 0.000 31.724 31.700 0.039 0.000 0.726 17 E N -0.359 119.921 120.200 0.133 0.000 3.365 17 E HA 0.176 4.529 4.350 0.004 0.000 0.512 17 E C 0.766 177.463 176.600 0.162 0.000 0.257 17 E CA -0.100 56.424 56.400 0.207 0.000 2.955 17 E CB -0.012 29.922 29.700 0.389 0.000 2.314 17 E HN 0.167 nan 8.360 nan 0.000 0.394 18 W N 0.559 121.867 121.300 0.013 0.000 1.941 18 W HA -0.347 4.316 4.660 0.004 0.000 0.213 18 W C 0.804 177.333 176.519 0.016 0.000 0.869 18 W CA 1.645 58.999 57.345 0.017 0.000 1.805 18 W CB -1.155 28.316 29.460 0.018 0.000 1.508 18 W HN 0.517 nan 8.180 nan 0.000 0.715 19 L N 2.369 123.799 121.223 0.346 0.000 4.421 19 L HA -0.271 4.071 4.340 0.004 0.000 0.463 19 L C 0.041 176.986 176.870 0.124 0.000 1.120 19 L CA 0.699 55.653 54.840 0.190 0.000 0.782 19 L CB -0.798 41.331 42.059 0.117 0.000 1.179 19 L HN 0.094 nan 8.230 nan 0.000 0.674 20 D N 4.579 125.041 120.400 0.102 0.000 2.451 20 D HA 0.421 5.064 4.640 0.004 0.000 0.254 20 D C 0.840 177.340 176.300 0.332 0.000 1.204 20 D CA 1.206 55.293 54.000 0.146 0.000 0.896 20 D CB 0.534 41.421 40.800 0.145 0.000 1.136 20 D HN 0.745 nan 8.370 nan 0.000 0.499 21 G N 1.184 110.286 108.800 0.503 0.000 2.243 21 G HA2 0.246 4.209 3.960 0.004 0.000 0.231 21 G HA3 0.246 4.209 3.960 0.004 0.000 0.231 21 G C 0.089 175.116 174.900 0.212 0.000 2.559 21 G CA -0.291 45.384 45.100 0.959 0.000 1.110 21 G HN 0.659 nan 8.290 nan 0.000 0.618 22 S N 0.371 116.110 115.700 0.064 0.000 4.676 22 S HA 0.301 4.773 4.470 0.004 0.000 0.039 22 S C -0.217 174.381 174.600 -0.003 0.000 0.861 22 S CA 0.488 58.706 58.200 0.031 0.000 0.891 22 S CB -1.439 61.840 63.200 0.133 0.000 0.375 22 S HN 2.057 nan 8.310 nan 0.000 0.801 23 L N -2.178 119.014 121.223 -0.051 0.000 3.176 23 L HA 0.594 4.937 4.340 0.004 0.000 0.294 23 L C -2.508 174.291 176.870 -0.119 0.000 0.981 23 L CA -1.157 53.669 54.840 -0.024 0.000 1.015 23 L CB -0.743 41.372 42.059 0.094 0.000 1.591 23 L HN -0.087 nan 8.230 nan 0.000 0.371 24 P HA 0.161 nan 4.420 nan 0.000 0.253 24 P C 0.901 178.253 177.300 0.087 0.000 1.281 24 P CA 1.437 64.603 63.100 0.110 0.000 0.792 24 P CB 0.339 32.208 31.700 0.283 0.000 1.193 25 G N -1.779 107.106 108.800 0.142 0.000 2.260 25 G HA2 -0.125 3.838 3.960 0.004 0.000 0.179 25 G HA3 -0.125 3.838 3.960 0.004 0.000 0.179 25 G C -0.173 175.025 174.900 0.496 0.000 1.002 25 G CA -0.152 45.194 45.100 0.410 0.000 0.677 25 G HN 0.388 nan 8.290 nan 0.000 0.486 26 D N -1.205 119.483 120.400 0.480 0.000 2.958 26 D HA 0.806 5.448 4.640 0.004 0.000 0.306 26 D C -1.194 175.238 176.300 0.220 0.000 1.226 26 D CA 0.241 54.504 54.000 0.438 0.000 1.032 26 D CB 2.314 43.454 40.800 0.567 0.000 1.400 26 D HN 0.761 nan 8.370 nan 0.000 0.587 27 F N -0.987 118.950 119.950 -0.021 0.000 2.689 27 F HA 0.503 5.032 4.527 0.004 0.000 0.314 27 F C -1.712 174.071 175.800 -0.030 0.000 1.061 27 F CA -0.498 57.438 58.000 -0.106 0.000 1.013 27 F CB 0.512 39.340 39.000 -0.287 0.000 1.256 27 F HN 0.329 nan 8.300 nan 0.000 0.480 28 G N 2.682 111.539 108.800 0.095 0.000 2.612 28 G HA2 0.727 4.690 3.960 0.004 0.000 0.298 28 G HA3 0.727 4.690 3.960 0.004 0.000 0.298 28 G C -1.669 171.894 174.900 -2.229 0.000 1.336 28 G CA -0.780 44.261 45.100 -0.099 0.000 0.953 28 G HN 1.231 nan 8.290 nan 0.000 0.482 29 F N 0.071 120.583 119.950 0.937 0.000 2.548 29 F HA 0.282 4.812 4.527 0.005 0.000 0.362 29 F C -0.745 175.259 175.800 0.339 0.000 1.095 29 F CA -0.769 57.500 58.000 0.448 0.000 0.966 29 F CB -0.415 38.712 39.000 0.211 0.000 1.942 29 F HN 0.643 nan 8.300 nan 0.000 0.442 30 D N 0.214 120.953 120.400 0.565 0.000 3.650 30 D HA 0.322 4.965 4.640 0.004 0.000 0.341 30 D C -2.166 174.282 176.300 0.246 0.000 1.479 30 D CA -0.700 53.489 54.000 0.316 0.000 0.963 30 D CB 0.276 41.203 40.800 0.212 0.000 1.449 30 D HN -0.275 nan 8.370 nan 0.000 0.601 31 P HA -0.087 nan 4.420 nan 0.000 0.188 31 P C -0.096 177.275 177.300 0.119 0.000 1.215 31 P CA 0.668 63.834 63.100 0.110 0.000 0.871 31 P CB -0.494 31.248 31.700 0.070 0.000 1.404 32 L N -1.027 120.296 121.223 0.166 0.000 2.475 32 L HA 0.490 4.833 4.340 0.004 0.000 0.253 32 L C 0.772 177.677 176.870 0.057 0.000 1.137 32 L CA -0.121 54.789 54.840 0.118 0.000 1.058 32 L CB -0.492 41.666 42.059 0.165 0.000 1.382 32 L HN 0.140 nan 8.230 nan 0.000 0.416 33 G N 4.167 112.994 108.800 0.045 0.000 2.352 33 G HA2 -0.284 3.679 3.960 0.004 0.000 0.283 33 G HA3 -0.284 3.679 3.960 0.004 0.000 0.283 33 G C 0.992 175.918 174.900 0.042 0.000 0.946 33 G CA 0.530 45.656 45.100 0.044 0.000 1.317 33 G HN 0.657 nan 8.290 nan 0.000 0.478 34 L N 0.611 121.850 121.223 0.027 0.000 2.058 34 L HA -0.219 4.123 4.340 0.004 0.000 0.226 34 L C 1.799 178.682 176.870 0.022 0.000 1.089 34 L CA 2.103 56.956 54.840 0.020 0.000 0.799 34 L CB -1.458 40.612 42.059 0.018 0.000 0.900 34 L HN 2.017 nan 8.230 nan 0.000 0.442 35 S N -2.119 113.595 115.700 0.024 0.000 2.912 35 S HA -0.115 4.358 4.470 0.004 0.000 0.857 35 S C -0.061 174.550 174.600 0.019 0.000 0.919 35 S CA -0.155 58.059 58.200 0.025 0.000 1.424 35 S CB -1.123 62.095 63.200 0.031 0.000 1.019 35 S HN 0.702 nan 8.310 nan 0.000 0.231 36 S N 1.002 116.712 115.700 0.016 0.000 3.568 36 S HA 0.174 4.647 4.470 0.004 0.000 0.835 36 S C 0.127 174.732 174.600 0.009 0.000 1.288 36 S CA 2.042 60.249 58.200 0.012 0.000 0.971 36 S CB -0.699 62.510 63.200 0.013 0.000 0.503 36 S HN 2.337 nan 8.310 nan 0.000 0.380 37 D N 0.511 120.915 120.400 0.005 0.000 5.586 37 D HA 0.099 4.741 4.640 0.004 0.000 0.343 37 D C -2.466 173.834 176.300 0.000 0.000 1.926 37 D CA 0.863 54.863 54.000 0.001 0.000 0.974 37 D CB -1.402 39.399 40.800 0.002 0.000 2.062 37 D HN 0.597 nan 8.370 nan 0.000 0.632 38 P HA -0.125 nan 4.420 nan 0.000 0.015 38 P C -0.401 176.903 177.300 0.008 0.000 0.657 38 P CA 2.150 65.253 63.100 0.005 0.000 1.034 38 P CB -0.222 31.481 31.700 0.005 0.000 1.908 39 E N -3.395 116.810 120.200 0.008 0.000 2.370 39 E HA 0.458 4.811 4.350 0.004 0.000 0.291 39 E C -0.338 176.269 176.600 0.011 0.000 1.090 39 E CA 0.681 57.087 56.400 0.009 0.000 2.218 39 E CB -0.671 29.035 29.700 0.011 0.000 2.175 39 E HN -0.011 nan 8.360 nan 0.000 1.177 40 S N -0.159 115.550 115.700 0.015 0.000 2.548 40 S HA 0.753 5.226 4.470 0.004 0.000 0.168 40 S C -0.370 174.245 174.600 0.025 0.000 1.068 40 S CA 0.318 58.530 58.200 0.020 0.000 1.129 40 S CB -0.241 62.971 63.200 0.019 0.000 1.435 40 S HN 1.727 nan 8.310 nan 0.000 0.410 41 L N -1.237 120.003 121.223 0.028 0.000 2.508 41 L HA 0.585 4.928 4.340 0.004 0.000 0.410 41 L C 0.412 177.313 176.870 0.052 0.000 1.005 41 L CA 0.546 55.410 54.840 0.040 0.000 1.100 41 L CB -1.723 40.358 42.059 0.037 0.000 1.363 41 L HN 2.076 nan 8.230 nan 0.000 0.744 42 R N 1.610 122.160 120.500 0.084 0.000 2.098 42 R HA 0.454 4.797 4.340 0.004 0.000 0.203 42 R C 1.675 178.048 176.300 0.121 0.000 1.166 42 R CA 1.940 58.097 56.100 0.095 0.000 1.090 42 R CB -0.763 29.604 30.300 0.112 0.000 0.992 42 R HN 1.969 nan 8.270 nan 0.000 0.477 43 W N 1.677 122.970 121.300 -0.012 0.000 1.718 43 W HA -0.027 4.636 4.660 0.005 0.000 0.281 43 W C -0.157 176.358 176.519 -0.007 0.000 0.894 43 W CA 1.697 59.035 57.345 -0.012 0.000 0.995 43 W CB -0.379 29.074 29.460 -0.013 0.000 1.109 43 W HN 0.332 nan 8.180 nan 0.000 0.503 44 N N 1.220 120.091 118.700 0.285 0.000 3.229 44 N HA 0.077 4.820 4.740 0.004 0.000 0.275 44 N C -0.006 175.573 175.510 0.116 0.000 1.225 44 N CA -0.031 53.098 53.050 0.132 0.000 1.119 44 N CB -0.083 38.524 38.487 0.201 0.000 1.392 44 N HN 0.069 nan 8.380 nan 0.000 0.520 45 V N -0.200 119.758 119.914 0.074 0.000 3.273 45 V HA 0.231 4.353 4.120 0.004 0.000 0.379 45 V C 0.421 176.537 176.094 0.037 0.000 1.256 45 V CA 0.380 62.712 62.300 0.054 0.000 1.455 45 V CB -0.227 31.622 31.823 0.045 0.000 1.247 45 V HN 0.297 nan 8.190 nan 0.000 0.469 46 Q N 0.690 120.515 119.800 0.042 0.000 2.330 46 Q HA 0.510 4.852 4.340 0.004 0.000 0.254 46 Q C 2.092 178.126 176.000 0.056 0.000 0.777 46 Q CA 0.845 56.668 55.803 0.033 0.000 0.972 46 Q CB 0.251 28.991 28.738 0.003 0.000 1.236 46 Q HN 0.541 nan 8.270 nan 0.000 0.508 47 A N 1.462 124.323 122.820 0.069 0.000 1.927 47 A HA -0.328 3.994 4.320 0.004 0.000 0.220 47 A C 1.939 179.587 177.584 0.106 0.000 1.185 47 A CA 2.082 54.171 52.037 0.088 0.000 0.639 47 A CB -0.525 18.523 19.000 0.079 0.000 0.820 47 A HN 0.449 nan 8.150 nan 0.000 0.451 48 E N -0.365 119.881 120.200 0.077 0.000 2.013 48 E HA -0.256 4.097 4.350 0.004 0.000 0.202 48 E C 2.032 178.700 176.600 0.112 0.000 1.018 48 E CA 1.637 58.086 56.400 0.080 0.000 0.834 48 E CB -0.358 29.373 29.700 0.052 0.000 0.770 48 E HN 0.580 nan 8.360 nan 0.000 0.459 49 L N 0.608 121.879 121.223 0.079 0.000 1.987 49 L HA -0.242 4.101 4.340 0.004 0.000 0.230 49 L C 2.503 179.429 176.870 0.093 0.000 1.089 49 L CA 2.339 57.221 54.840 0.071 0.000 0.802 49 L CB -0.794 41.290 42.059 0.042 0.000 0.905 49 L HN 0.158 nan 8.230 nan 0.000 0.441 50 V N -0.974 118.996 119.914 0.094 0.000 2.759 50 V HA -0.288 3.834 4.120 0.004 0.000 0.256 50 V C 2.356 178.541 176.094 0.151 0.000 1.080 50 V CA 2.145 64.502 62.300 0.095 0.000 1.101 50 V CB -0.765 31.101 31.823 0.071 0.000 0.698 50 V HN 0.817 nan 8.190 nan 0.000 0.477 51 H N -0.187 118.934 119.070 0.086 0.000 2.431 51 H HA -0.036 4.522 4.556 0.004 0.000 0.295 51 H C 2.407 177.795 175.328 0.101 0.000 1.038 51 H CA 1.535 57.642 56.048 0.097 0.000 1.360 51 H CB 0.110 29.909 29.762 0.062 0.000 1.433 51 H HN 0.573 nan 8.280 nan 0.000 0.536 52 S N 0.118 115.929 115.700 0.184 0.000 2.387 52 S HA -0.104 4.369 4.470 0.004 0.000 0.226 52 S C 1.953 176.610 174.600 0.096 0.000 1.026 52 S CA 0.540 58.819 58.200 0.132 0.000 0.972 52 S CB -0.020 63.254 63.200 0.124 0.000 0.814 52 S HN 0.384 nan 8.310 nan 0.000 0.477 53 R N 0.717 121.284 120.500 0.111 0.000 2.107 53 R HA 0.035 4.378 4.340 0.004 0.000 0.223 53 R C 2.091 178.528 176.300 0.228 0.000 1.138 53 R CA 1.638 57.819 56.100 0.134 0.000 0.900 53 R CB -1.134 29.228 30.300 0.104 0.000 0.814 53 R HN 0.512 nan 8.270 nan 0.000 0.437 54 W N 1.298 122.562 121.300 -0.060 0.000 2.289 54 W HA -0.388 4.274 4.660 0.004 0.000 0.331 54 W C 2.421 178.875 176.519 -0.108 0.000 1.283 54 W CA 1.211 58.507 57.345 -0.081 0.000 1.252 54 W CB -0.365 29.035 29.460 -0.100 0.000 1.153 54 W HN 0.353 nan 8.180 nan 0.000 0.467 55 A N 0.304 123.026 122.820 -0.163 0.000 1.906 55 A HA -0.337 3.986 4.320 0.004 0.000 0.222 55 A C 1.844 179.268 177.584 -0.267 0.000 1.282 55 A CA 2.969 54.792 52.037 -0.357 0.000 0.675 55 A CB -1.117 17.683 19.000 -0.333 0.000 0.838 55 A HN 0.493 nan 8.150 nan 0.000 0.469 56 M N -1.028 118.513 119.600 -0.098 0.000 2.333 56 M HA 0.244 4.726 4.480 0.004 0.000 0.257 56 M C 1.390 177.721 176.300 0.052 0.000 1.078 56 M CA 0.009 55.278 55.300 -0.051 0.000 1.005 56 M CB 0.092 32.682 32.600 -0.017 0.000 1.444 56 M HN 0.367 nan 8.290 nan 0.000 0.496 57 L N -0.327 120.979 121.223 0.138 0.000 2.046 57 L HA -0.104 4.239 4.340 0.004 0.000 0.208 57 L C 2.567 179.544 176.870 0.179 0.000 1.077 57 L CA 1.459 56.462 54.840 0.272 0.000 0.747 57 L CB -1.357 41.025 42.059 0.537 0.000 0.896 57 L HN 0.402 nan 8.230 nan 0.000 0.432 58 G N 0.245 108.925 108.800 -0.200 0.000 2.586 58 G HA2 -0.362 3.601 3.960 0.004 0.000 0.218 58 G HA3 -0.362 3.601 3.960 0.004 0.000 0.218 58 G C 1.726 176.545 174.900 -0.135 0.000 1.216 58 G CA 1.131 45.973 45.100 -0.429 0.000 0.786 58 G HN 0.485 nan 8.290 nan 0.000 0.583 59 A N 0.950 123.690 122.820 -0.133 0.000 2.019 59 A HA 0.306 4.628 4.320 0.004 0.000 0.219 59 A C 2.639 180.350 177.584 0.213 0.000 1.164 59 A CA 1.932 53.892 52.037 -0.128 0.000 0.644 59 A CB -0.685 18.142 19.000 -0.288 0.000 0.805 59 A HN 1.129 nan 8.150 nan 0.000 0.449 60 A N -0.987 122.010 122.820 0.295 0.000 2.309 60 A HA 0.207 4.529 4.320 0.004 0.000 0.210 60 A C 1.539 179.320 177.584 0.330 0.000 1.216 60 A CA 1.451 53.717 52.037 0.383 0.000 0.731 60 A CB -0.798 18.340 19.000 0.229 0.000 0.762 60 A HN 1.031 nan 8.150 nan 0.000 0.497 61 G N -1.769 107.227 108.800 0.327 0.000 4.385 61 G HA2 0.352 4.315 3.960 0.004 0.000 0.283 61 G HA3 0.352 4.315 3.960 0.004 0.000 0.283 61 G C 0.745 175.785 174.900 0.233 0.000 1.020 61 G CA 0.555 45.795 45.100 0.234 0.000 0.790 61 G HN 0.398 nan 8.290 nan 0.000 0.420 62 I N -0.690 120.078 120.570 0.329 0.000 2.899 62 I HA 0.258 4.430 4.170 0.004 0.000 0.257 62 I C 2.219 178.555 176.117 0.364 0.000 1.115 62 I CA 0.228 61.650 61.300 0.204 0.000 1.451 62 I CB 0.161 38.139 38.000 -0.037 0.000 1.251 62 I HN 0.190 nan 8.210 nan 0.000 0.456 63 F N -0.375 119.610 119.950 0.058 0.000 2.335 63 F HA 0.088 4.618 4.527 0.005 0.000 0.296 63 F C 2.037 177.962 175.800 0.208 0.000 1.091 63 F CA -0.141 57.914 58.000 0.092 0.000 1.399 63 F CB -0.576 38.495 39.000 0.118 0.000 1.067 63 F HN -0.038 nan 8.300 nan 0.000 0.520 64 I N 2.148 122.798 120.570 0.133 0.000 2.252 64 I HA -0.063 4.110 4.170 0.004 0.000 0.245 64 I C -0.407 175.794 176.117 0.141 0.000 1.102 64 I CA 0.461 61.777 61.300 0.027 0.000 1.385 64 I CB -2.687 35.239 38.000 -0.124 0.000 1.064 64 I HN 0.045 nan 8.210 nan 0.000 0.414 65 P HA -0.204 nan 4.420 nan 0.000 0.214 65 P C 1.741 179.128 177.300 0.146 0.000 1.163 65 P CA 1.488 64.666 63.100 0.131 0.000 0.889 65 P CB -0.053 31.719 31.700 0.120 0.000 0.790 66 E N -0.364 119.938 120.200 0.170 0.000 2.021 66 E HA -0.216 4.136 4.350 0.004 0.000 0.200 66 E C 1.838 178.565 176.600 0.211 0.000 1.015 66 E CA 1.430 57.923 56.400 0.155 0.000 0.824 66 E CB -1.019 28.755 29.700 0.124 0.000 0.762 66 E HN 0.190 nan 8.360 nan 0.000 0.454 67 F N 0.455 120.512 119.950 0.178 0.000 2.440 67 F HA -0.208 4.322 4.527 0.004 0.000 0.297 67 F C 2.118 178.001 175.800 0.138 0.000 1.077 67 F CA 0.574 58.699 58.000 0.209 0.000 1.462 67 F CB 0.074 39.123 39.000 0.081 0.000 1.101 67 F HN 0.192 nan 8.300 nan 0.000 0.584 68 L N -0.557 120.819 121.223 0.256 0.000 2.276 68 L HA -0.016 4.327 4.340 0.004 0.000 0.194 68 L C 2.523 179.453 176.870 0.100 0.000 1.099 68 L CA 1.954 56.885 54.840 0.152 0.000 0.800 68 L CB -1.475 40.651 42.059 0.111 0.000 0.994 68 L HN 0.126 nan 8.230 nan 0.000 0.475 69 T N -0.676 113.931 114.554 0.089 0.000 2.701 69 T HA -0.337 4.015 4.350 0.004 0.000 0.265 69 T C 1.856 176.566 174.700 0.017 0.000 1.032 69 T CA 2.069 64.201 62.100 0.052 0.000 1.158 69 T CB -1.075 67.826 68.868 0.055 0.000 0.854 69 T HN 0.530 nan 8.240 nan 0.000 0.463 70 K N 1.546 121.940 120.400 -0.009 0.000 2.032 70 K HA -0.123 4.199 4.320 0.004 0.000 0.218 70 K C 1.310 177.880 176.600 -0.048 0.000 1.054 70 K CA 0.846 57.084 56.287 -0.081 0.000 0.941 70 K CB -1.535 30.832 32.500 -0.221 0.000 0.720 70 K HN 0.475 nan 8.250 nan 0.000 0.449 71 L N 2.110 123.321 121.223 -0.020 0.000 2.433 71 L HA 0.281 4.624 4.340 0.004 0.000 0.284 71 L C -0.160 176.716 176.870 0.010 0.000 1.120 71 L CA 0.331 55.168 54.840 -0.005 0.000 0.879 71 L CB 0.369 42.433 42.059 0.010 0.000 1.232 71 L HN 0.377 nan 8.230 nan 0.000 0.454 72 G N 6.603 115.405 108.800 0.003 0.000 2.938 72 G HA2 0.402 4.364 3.960 0.004 0.000 0.308 72 G HA3 0.402 4.364 3.960 0.004 0.000 0.308 72 G C -0.316 174.588 174.900 0.006 0.000 1.422 72 G CA -0.557 44.550 45.100 0.012 0.000 1.071 72 G HN 0.785 nan 8.290 nan 0.000 0.530 73 I N 0.750 121.325 120.570 0.008 0.000 2.581 73 I HA 0.335 4.508 4.170 0.004 0.000 0.285 73 I C 0.141 176.261 176.117 0.004 0.000 1.129 73 I CA -0.623 60.679 61.300 0.004 0.000 1.397 73 I CB 0.649 38.652 38.000 0.005 0.000 1.399 73 I HN 0.338 nan 8.210 nan 0.000 0.537 74 L N 7.425 128.648 121.223 -0.000 0.000 3.177 74 L HA -0.274 4.069 4.340 0.004 0.000 0.640 74 L C -0.022 176.850 176.870 0.003 0.000 1.018 74 L CA 0.946 55.785 54.840 -0.000 0.000 1.288 74 L CB -1.357 40.702 42.059 0.000 0.000 1.594 74 L HN 1.210 nan 8.230 nan 0.000 0.796 75 N N -0.114 118.587 118.700 0.001 0.000 2.959 75 N HA -0.160 4.583 4.740 0.004 0.000 0.191 75 N C 0.690 176.204 175.510 0.006 0.000 0.968 75 N CA 2.033 55.085 53.050 0.002 0.000 1.041 75 N CB -0.626 37.863 38.487 0.003 0.000 0.997 75 N HN 0.998 nan 8.380 nan 0.000 0.559 76 T N 0.018 114.576 114.554 0.007 0.000 11.211 76 T HA -0.218 4.134 4.350 0.004 0.000 0.581 76 T C -2.279 172.437 174.700 0.026 0.000 1.288 76 T CA 2.013 64.119 62.100 0.011 0.000 3.104 76 T CB -1.371 67.498 68.868 0.002 0.000 2.594 76 T HN 0.299 nan 8.240 nan 0.000 0.303 77 P HA 0.674 nan 4.420 nan 0.000 0.344 77 P C 0.123 177.448 177.300 0.040 0.000 1.282 77 P CA 1.354 64.489 63.100 0.059 0.000 0.769 77 P CB 0.846 32.598 31.700 0.086 0.000 1.561 78 S N -4.524 111.214 115.700 0.064 0.000 3.369 78 S HA 0.071 4.543 4.470 0.004 0.000 0.251 78 S C -0.321 174.304 174.600 0.042 0.000 1.093 78 S CA -0.407 57.803 58.200 0.017 0.000 0.952 78 S CB -1.130 62.059 63.200 -0.017 0.000 0.965 78 S HN 0.268 nan 8.310 nan 0.000 0.436 79 W N 2.515 123.824 121.300 0.015 0.000 2.545 79 W HA -0.058 4.605 4.660 0.005 0.000 0.335 79 W C 0.870 177.389 176.519 -0.001 0.000 0.865 79 W CA 0.669 58.040 57.345 0.042 0.000 0.935 79 W CB -0.269 29.205 29.460 0.024 0.000 1.023 79 W HN 0.405 nan 8.180 nan 0.000 0.551 80 Y N 1.864 122.285 120.300 0.201 0.000 2.280 80 Y HA -0.018 4.535 4.550 0.004 0.000 0.267 80 Y C 2.231 178.255 175.900 0.206 0.000 1.070 80 Y CA 2.036 60.221 58.100 0.142 0.000 1.079 80 Y CB -0.486 38.002 38.460 0.047 0.000 1.026 80 Y HN 0.502 nan 8.280 nan 0.000 0.479 81 T N -3.471 111.344 114.554 0.436 0.000 3.498 81 T HA 0.393 4.746 4.350 0.004 0.000 0.159 81 T C 0.923 175.837 174.700 0.357 0.000 0.832 81 T CA 1.460 63.751 62.100 0.319 0.000 0.896 81 T CB -0.426 68.556 68.868 0.191 0.000 1.098 81 T HN 0.691 nan 8.240 nan 0.000 0.281 82 A N 0.021 122.978 122.820 0.229 0.000 3.661 82 A HA -0.107 4.216 4.320 0.004 0.000 0.269 82 A C 1.884 179.555 177.584 0.144 0.000 1.056 82 A CA 2.424 54.571 52.037 0.183 0.000 1.159 82 A CB -2.576 16.583 19.000 0.264 0.000 1.105 82 A HN 1.354 nan 8.150 nan 0.000 0.907 83 G N -1.257 107.622 108.800 0.133 0.000 2.670 83 G HA2 0.391 4.354 3.960 0.004 0.000 0.215 83 G HA3 0.391 4.354 3.960 0.004 0.000 0.215 83 G C 0.307 175.247 174.900 0.067 0.000 1.359 83 G CA 0.935 46.086 45.100 0.086 0.000 0.897 83 G HN 0.775 nan 8.290 nan 0.000 0.552 84 E N -1.126 119.112 120.200 0.062 0.000 2.354 84 E HA 0.393 4.746 4.350 0.004 0.000 0.283 84 E C -1.590 175.039 176.600 0.048 0.000 0.938 84 E CA -0.310 56.121 56.400 0.052 0.000 0.777 84 E CB 2.348 32.080 29.700 0.052 0.000 1.222 84 E HN 0.262 nan 8.360 nan 0.000 0.423 85 Q N 2.453 122.275 119.800 0.036 0.000 2.337 85 Q HA 0.370 4.713 4.340 0.004 0.000 0.264 85 Q C -1.394 174.599 176.000 -0.011 0.000 1.007 85 Q CA -0.492 55.320 55.803 0.016 0.000 0.727 85 Q CB 1.653 30.395 28.738 0.007 0.000 1.256 85 Q HN 0.450 nan 8.270 nan 0.000 0.467 86 E N 0.062 120.258 120.200 -0.008 0.000 2.422 86 E HA 0.191 4.544 4.350 0.004 0.000 0.280 86 E C -1.476 175.129 176.600 0.009 0.000 1.091 86 E CA -1.099 55.260 56.400 -0.068 0.000 0.849 86 E CB 0.277 30.027 29.700 0.084 0.000 1.353 86 E HN 0.359 nan 8.360 nan 0.000 0.449 87 Y N 1.094 121.436 120.300 0.070 0.000 2.455 87 Y HA -0.229 4.324 4.550 0.004 0.000 0.393 87 Y C 0.226 176.241 175.900 0.191 0.000 1.169 87 Y CA 0.784 58.950 58.100 0.110 0.000 1.394 87 Y CB -1.254 37.259 38.460 0.088 0.000 1.264 87 Y HN 0.622 nan 8.280 nan 0.000 0.375 88 F N 0.641 120.661 119.950 0.117 0.000 2.526 88 F HA -0.294 4.236 4.527 0.004 0.000 0.225 88 F C 0.553 176.398 175.800 0.075 0.000 1.031 88 F CA 1.271 59.320 58.000 0.081 0.000 0.915 88 F CB -0.525 38.522 39.000 0.078 0.000 0.952 88 F HN 0.560 nan 8.300 nan 0.000 0.834 89 T N 3.067 117.630 114.554 0.015 0.000 2.795 89 T HA 0.512 4.865 4.350 0.004 0.000 0.282 89 T C 0.261 174.952 174.700 -0.015 0.000 0.980 89 T CA 0.561 62.686 62.100 0.042 0.000 1.012 89 T CB 0.955 69.848 68.868 0.041 0.000 0.936 89 T HN 0.680 nan 8.240 nan 0.000 0.457 90 D N 1.895 122.318 120.400 0.039 0.000 5.111 90 D HA -0.119 4.523 4.640 0.004 0.000 0.143 90 D C -0.358 175.971 176.300 0.048 0.000 0.600 90 D CA 0.509 54.527 54.000 0.030 0.000 1.173 90 D CB -1.151 39.650 40.800 0.002 0.000 0.836 90 D HN 0.577 nan 8.370 nan 0.000 0.572 91 T N 0.163 114.732 114.554 0.025 0.000 3.390 91 T HA 0.516 4.869 4.350 0.004 0.000 0.351 91 T C 0.384 175.125 174.700 0.069 0.000 1.759 91 T CA 0.381 62.507 62.100 0.043 0.000 1.561 91 T CB 1.150 70.030 68.868 0.021 0.000 1.011 91 T HN 0.388 nan 8.240 nan 0.000 0.689 92 T N -0.433 114.194 114.554 0.121 0.000 3.130 92 T HA 0.096 4.449 4.350 0.004 0.000 0.288 92 T C 1.906 176.694 174.700 0.146 0.000 0.936 92 T CA 0.302 62.487 62.100 0.143 0.000 0.897 92 T CB -0.003 68.975 68.868 0.182 0.000 1.178 92 T HN 0.316 nan 8.240 nan 0.000 0.543 93 T N 1.811 116.433 114.554 0.114 0.000 2.649 93 T HA -0.053 4.300 4.350 0.004 0.000 0.268 93 T C 1.287 176.003 174.700 0.027 0.000 1.036 93 T CA 1.988 64.131 62.100 0.071 0.000 1.157 93 T CB -0.127 68.769 68.868 0.046 0.000 0.861 93 T HN 0.454 nan 8.240 nan 0.000 0.445 94 L N -1.367 119.860 121.223 0.007 0.000 1.848 94 L HA 0.173 4.516 4.340 0.004 0.000 0.113 94 L C 1.753 178.588 176.870 -0.058 0.000 1.456 94 L CA 0.850 55.698 54.840 0.012 0.000 1.065 94 L CB -1.320 40.796 42.059 0.095 0.000 2.149 94 L HN 0.347 nan 8.230 nan 0.000 0.462 95 F N 3.367 123.305 119.950 -0.020 0.000 2.167 95 F HA -0.289 4.241 4.527 0.004 0.000 0.301 95 F C 2.176 177.929 175.800 -0.078 0.000 1.066 95 F CA 2.524 60.501 58.000 -0.037 0.000 1.285 95 F CB -1.398 37.582 39.000 -0.034 0.000 1.032 95 F HN 0.344 nan 8.300 nan 0.000 0.495 96 I N 1.051 120.858 120.570 -1.272 0.000 2.132 96 I HA -0.382 3.791 4.170 0.004 0.000 0.238 96 I C 2.357 178.114 176.117 -0.601 0.000 1.012 96 I CA 2.910 63.604 61.300 -1.010 0.000 1.288 96 I CB -1.674 35.931 38.000 -0.659 0.000 0.997 96 I HN 0.265 nan 8.210 nan 0.000 0.402 97 V N -0.600 119.032 119.914 -0.470 0.000 2.255 97 V HA -0.148 3.975 4.120 0.004 0.000 0.243 97 V C 2.409 178.060 176.094 -0.737 0.000 1.038 97 V CA 1.713 63.623 62.300 -0.650 0.000 1.008 97 V CB -1.471 30.203 31.823 -0.248 0.000 0.645 97 V HN 0.575 nan 8.190 nan 0.000 0.449 98 E N 0.574 120.687 120.200 -0.146 0.000 2.065 98 E HA -0.173 4.180 4.350 0.004 0.000 0.201 98 E C 1.749 178.406 176.600 0.095 0.000 1.016 98 E CA 1.702 58.185 56.400 0.137 0.000 0.818 98 E CB -0.198 29.585 29.700 0.138 0.000 0.749 98 E HN 0.378 nan 8.360 nan 0.000 0.453 99 L N 1.440 122.684 121.223 0.035 0.000 2.848 99 L HA 0.071 4.414 4.340 0.004 0.000 0.240 99 L C 1.490 178.374 176.870 0.023 0.000 1.232 99 L CA 0.418 55.315 54.840 0.095 0.000 1.031 99 L CB 0.290 42.466 42.059 0.195 0.000 1.338 99 L HN 0.077 nan 8.230 nan 0.000 0.509 100 V N -4.033 115.770 119.914 -0.185 0.000 2.500 100 V HA -0.058 4.065 4.120 0.004 0.000 0.243 100 V C 2.181 178.256 176.094 -0.032 0.000 1.039 100 V CA 0.679 62.879 62.300 -0.167 0.000 1.053 100 V CB -1.015 30.621 31.823 -0.312 0.000 0.695 100 V HN 0.178 nan 8.190 nan 0.000 0.463 101 F N 0.978 120.973 119.950 0.075 0.000 2.065 101 F HA -0.123 4.407 4.527 0.004 0.000 0.298 101 F C 2.170 178.053 175.800 0.138 0.000 1.112 101 F CA 2.065 60.127 58.000 0.103 0.000 1.212 101 F CB -0.483 38.559 39.000 0.071 0.000 0.975 101 F HN 0.144 nan 8.300 nan 0.000 0.476 102 I N 0.414 121.161 120.570 0.295 0.000 3.564 102 I HA -0.018 4.155 4.170 0.004 0.000 0.294 102 I C 2.368 178.579 176.117 0.158 0.000 1.289 102 I CA 0.534 61.953 61.300 0.199 0.000 1.325 102 I CB -1.135 36.957 38.000 0.153 0.000 1.039 102 I HN 0.100 nan 8.210 nan 0.000 0.474 103 G N -0.141 108.757 108.800 0.164 0.000 2.575 103 G HA2 -0.308 3.654 3.960 0.004 0.000 0.215 103 G HA3 -0.308 3.654 3.960 0.004 0.000 0.215 103 G C 1.362 176.397 174.900 0.225 0.000 1.262 103 G CA 0.339 45.535 45.100 0.161 0.000 0.807 103 G HN 0.477 nan 8.290 nan 0.000 0.567 104 W N 2.429 123.774 121.300 0.074 0.000 2.560 104 W HA 0.158 4.820 4.660 0.003 0.000 0.252 104 W C 2.532 179.106 176.519 0.091 0.000 1.242 104 W CA 0.653 58.045 57.345 0.077 0.000 1.242 104 W CB -0.096 29.410 29.460 0.076 0.000 1.136 104 W HN 0.312 nan 8.180 nan 0.000 0.625 105 A N 0.622 123.507 122.820 0.108 0.000 1.840 105 A HA -0.192 4.130 4.320 0.004 0.000 0.214 105 A C 1.832 179.415 177.584 -0.001 0.000 1.198 105 A CA 1.848 53.893 52.037 0.013 0.000 0.608 105 A CB -0.955 18.112 19.000 0.112 0.000 0.839 105 A HN 0.389 nan 8.150 nan 0.000 0.443 106 E N 0.290 120.533 120.200 0.071 0.000 2.070 106 E HA -0.070 4.283 4.350 0.004 0.000 0.197 106 E C 1.808 178.438 176.600 0.049 0.000 1.004 106 E CA 1.902 58.360 56.400 0.096 0.000 0.805 106 E CB -1.241 28.506 29.700 0.078 0.000 0.744 106 E HN 0.367 nan 8.360 nan 0.000 0.451 107 G N 0.338 109.140 108.800 0.003 0.000 2.464 107 G HA2 -0.222 3.741 3.960 0.004 0.000 0.214 107 G HA3 -0.222 3.741 3.960 0.004 0.000 0.214 107 G C 1.269 176.147 174.900 -0.037 0.000 1.218 107 G CA 0.601 45.709 45.100 0.012 0.000 0.794 107 G HN 0.163 nan 8.290 nan 0.000 0.542 108 R N 0.397 120.798 120.500 -0.166 0.000 2.694 108 R HA 0.463 4.805 4.340 0.004 0.000 0.334 108 R C 2.065 178.256 176.300 -0.183 0.000 1.143 108 R CA 0.578 56.585 56.100 -0.155 0.000 1.073 108 R CB 0.100 30.313 30.300 -0.145 0.000 1.366 108 R HN 0.306 nan 8.270 nan 0.000 0.577 109 R N -0.386 120.031 120.500 -0.138 0.000 2.075 109 R HA 0.003 4.346 4.340 0.004 0.000 0.220 109 R C 1.839 178.108 176.300 -0.052 0.000 1.118 109 R CA 1.438 57.477 56.100 -0.102 0.000 0.986 109 R CB -1.185 29.061 30.300 -0.090 0.000 0.884 109 R HN 0.528 nan 8.270 nan 0.000 0.439 110 W N 0.260 121.552 121.300 -0.012 0.000 3.194 110 W HA 0.729 5.392 4.660 0.004 0.000 0.408 110 W C 1.079 177.619 176.519 0.035 0.000 1.072 110 W CA -0.318 57.038 57.345 0.018 0.000 1.953 110 W CB -0.667 28.829 29.460 0.060 0.000 1.091 110 W HN 0.669 nan 8.180 nan 0.000 0.699 111 A N 1.313 124.146 122.820 0.022 0.000 3.051 111 A HA 0.457 4.780 4.320 0.004 0.000 0.257 111 A C 0.540 178.138 177.584 0.022 0.000 1.785 111 A CA 1.085 53.141 52.037 0.032 0.000 1.420 111 A CB -1.334 17.685 19.000 0.031 0.000 1.063 111 A HN 1.097 nan 8.150 nan 0.000 0.630 112 D N -0.509 119.904 120.400 0.022 0.000 2.996 112 D HA 0.428 5.070 4.640 0.004 0.000 0.343 112 D C 0.782 177.090 176.300 0.013 0.000 1.574 112 D CA 0.382 54.388 54.000 0.009 0.000 0.773 112 D CB -1.070 39.725 40.800 -0.007 0.000 1.241 112 D HN 0.722 nan 8.370 nan 0.000 0.469 113 I N -1.088 119.500 120.570 0.029 0.000 2.394 113 I HA 0.406 4.579 4.170 0.004 0.000 0.251 113 I C 2.641 178.761 176.117 0.005 0.000 1.136 113 I CA 2.568 63.884 61.300 0.027 0.000 1.425 113 I CB -0.622 37.411 38.000 0.055 0.000 1.079 113 I HN 0.952 nan 8.210 nan 0.000 0.425 114 L N -1.085 120.146 121.223 0.013 0.000 2.775 114 L HA 0.762 5.105 4.340 0.004 0.000 0.175 114 L C 1.047 177.917 176.870 -0.001 0.000 1.110 114 L CA 1.267 56.105 54.840 -0.003 0.000 0.862 114 L CB -1.089 40.973 42.059 0.006 0.000 1.381 114 L HN 1.187 nan 8.230 nan 0.000 0.499 115 N N -1.805 116.903 118.700 0.013 0.000 2.331 115 N HA 0.768 5.511 4.740 0.004 0.000 0.280 115 N C -1.195 174.337 175.510 0.036 0.000 1.155 115 N CA 0.460 53.530 53.050 0.034 0.000 0.822 115 N CB 1.181 39.696 38.487 0.047 0.000 1.619 115 N HN 0.761 nan 8.380 nan 0.000 0.476 116 P HA 0.526 nan 4.420 nan 0.000 0.535 116 P C 0.489 177.821 177.300 0.054 0.000 0.860 116 P CA 1.802 64.930 63.100 0.048 0.000 2.509 116 P CB 0.750 32.474 31.700 0.041 0.000 1.141 117 G N -2.843 105.994 108.800 0.061 0.000 4.611 117 G HA2 0.325 4.287 3.960 0.004 0.000 0.220 117 G HA3 0.325 4.287 3.960 0.004 0.000 0.220 117 G C 1.391 176.337 174.900 0.076 0.000 0.717 117 G CA 1.198 46.336 45.100 0.063 0.000 0.953 117 G HN 0.815 nan 8.290 nan 0.000 0.728 118 C N 0.937 120.288 119.300 0.085 0.000 2.398 118 C HA 0.340 4.802 4.460 0.004 0.000 0.282 118 C C 2.994 178.076 174.990 0.154 0.000 1.275 118 C CA 2.720 61.796 59.018 0.096 0.000 1.797 118 C CB -1.118 26.668 27.740 0.077 0.000 1.991 118 C HN 1.016 nan 8.230 nan 0.000 0.505 119 V N 0.574 120.597 119.914 0.182 0.000 2.287 119 V HA 0.130 4.253 4.120 0.004 0.000 0.248 119 V C 1.612 177.758 176.094 0.086 0.000 1.053 119 V CA 3.822 66.228 62.300 0.177 0.000 1.027 119 V CB -2.060 29.827 31.823 0.108 0.000 0.646 119 V HN 1.826 nan 8.190 nan 0.000 0.447 142 W N 0.882 122.182 121.300 -0.001 0.000 1.482 142 W HA -0.438 4.223 4.660 0.003 0.000 0.266 142 W C 1.598 178.186 176.519 0.116 0.000 0.893 142 W CA 2.217 59.563 57.345 0.002 0.000 0.899 142 W CB -0.728 28.758 29.460 0.042 0.000 0.876 142 W HN 0.400 nan 8.180 nan 0.000 0.572 143 F N -4.021 116.077 119.950 0.247 0.000 1.745 143 F HA -0.181 4.348 4.527 0.003 0.000 0.246 143 F C 1.644 177.496 175.800 0.086 0.000 1.254 143 F CA -0.056 58.011 58.000 0.111 0.000 1.282 143 F CB -1.079 37.945 39.000 0.040 0.000 2.009 143 F HN -0.095 nan 8.300 nan 0.000 0.139 144 D N 2.168 122.727 120.400 0.266 0.000 2.230 144 D HA -0.133 4.510 4.640 0.004 0.000 0.189 144 D C -1.874 174.480 176.300 0.090 0.000 1.006 144 D CA 1.646 55.720 54.000 0.124 0.000 0.853 144 D CB -1.428 39.423 40.800 0.086 0.000 0.959 144 D HN 0.087 nan 8.370 nan 0.000 0.449 145 P HA 0.074 nan 4.420 nan 0.000 0.276 145 P C 0.019 177.356 177.300 0.061 0.000 1.235 145 P CA 0.149 63.299 63.100 0.083 0.000 0.772 145 P CB 0.901 32.660 31.700 0.099 0.000 0.871 146 L N 1.645 122.901 121.223 0.055 0.000 2.657 146 L HA 0.482 4.824 4.340 0.004 0.000 0.240 146 L C 1.434 178.333 176.870 0.048 0.000 1.151 146 L CA -0.888 53.987 54.840 0.058 0.000 0.831 146 L CB 0.163 42.264 42.059 0.069 0.000 1.539 146 L HN 0.429 nan 8.230 nan 0.000 0.511 147 G N -1.253 107.561 108.800 0.022 0.000 2.372 147 G HA2 0.312 4.275 3.960 0.004 0.000 0.286 147 G HA3 0.312 4.275 3.960 0.004 0.000 0.286 147 G C -0.733 174.183 174.900 0.026 0.000 1.153 147 G CA 0.087 45.143 45.100 -0.072 0.000 0.985 147 G HN 0.848 nan 8.290 nan 0.000 0.429 148 W N 0.664 121.961 121.300 -0.006 0.000 4.480 148 W HA 0.066 4.729 4.660 0.004 0.000 0.273 148 W C 0.928 177.435 176.519 -0.019 0.000 3.472 148 W CA 0.131 57.469 57.345 -0.012 0.000 1.140 148 W CB -0.464 28.988 29.460 -0.012 0.000 2.113 148 W HN 1.160 nan 8.180 nan 0.000 0.351 149 G N 0.398 109.359 108.800 0.268 0.000 4.034 149 G HA2 0.417 4.380 3.960 0.004 0.000 0.243 149 G HA3 0.417 4.380 3.960 0.004 0.000 0.243 149 G C -0.363 174.575 174.900 0.063 0.000 3.856 149 G CA 0.418 45.591 45.100 0.121 0.000 0.558 149 G HN 0.978 nan 8.290 nan 0.000 0.231 150 S N -0.468 115.266 115.700 0.056 0.000 3.978 150 S HA 0.060 4.533 4.470 0.004 0.000 0.402 150 S C 1.499 176.133 174.600 0.056 0.000 0.927 150 S CA 1.106 59.326 58.200 0.034 0.000 1.197 150 S CB -1.395 61.806 63.200 0.002 0.000 0.855 150 S HN 2.548 nan 8.310 nan 0.000 0.524 151 A N 0.810 123.699 122.820 0.115 0.000 2.288 151 A HA -0.120 4.202 4.320 0.004 0.000 0.281 151 A C 0.884 178.533 177.584 0.107 0.000 1.384 151 A CA 1.562 53.718 52.037 0.198 0.000 0.794 151 A CB -1.812 17.278 19.000 0.150 0.000 1.062 151 A HN 2.057 nan 8.150 nan 0.000 0.367 152 S N -0.080 115.665 115.700 0.075 0.000 2.560 152 S HA 0.392 4.865 4.470 0.004 0.000 0.284 152 S C -0.580 173.719 174.600 -0.501 0.000 1.327 152 S CA -0.510 57.611 58.200 -0.131 0.000 1.055 152 S CB 0.607 63.761 63.200 -0.078 0.000 0.868 152 S HN 0.415 nan 8.310 nan 0.000 0.506 153 P HA 0.058 nan 4.420 nan 0.000 0.200 153 P C 0.034 177.238 177.300 -0.159 0.000 1.204 153 P CA 0.181 63.146 63.100 -0.224 0.000 0.886 153 P CB -0.018 31.562 31.700 -0.199 0.000 0.718 154 Q N -0.003 119.710 119.800 -0.144 0.000 2.185 154 Q HA 0.161 4.503 4.340 0.004 0.000 0.225 154 Q C -0.053 175.859 176.000 -0.147 0.000 0.983 154 Q CA -0.223 55.471 55.803 -0.182 0.000 0.950 154 Q CB 0.683 29.342 28.738 -0.132 0.000 1.176 154 Q HN -0.146 nan 8.270 nan 0.000 0.510 155 K N 1.030 121.340 120.400 -0.151 0.000 2.520 155 K HA 0.122 4.445 4.320 0.004 0.000 0.205 155 K C 0.446 176.999 176.600 -0.079 0.000 1.035 155 K CA 0.011 56.228 56.287 -0.116 0.000 1.188 155 K CB 0.351 32.776 32.500 -0.125 0.000 0.894 155 K HN 0.326 nan 8.250 nan 0.000 0.497 156 L N -0.402 120.779 121.223 -0.070 0.000 2.766 156 L HA 0.100 4.443 4.340 0.004 0.000 0.241 156 L C 1.708 178.551 176.870 -0.046 0.000 1.080 156 L CA 0.809 55.620 54.840 -0.049 0.000 0.909 156 L CB -0.054 41.981 42.059 -0.039 0.000 1.277 156 L HN -0.008 nan 8.230 nan 0.000 0.510 157 K N 0.890 121.257 120.400 -0.054 0.000 2.228 157 K HA -0.141 4.181 4.320 0.004 0.000 0.202 157 K C 1.674 178.245 176.600 -0.049 0.000 1.051 157 K CA 1.122 57.380 56.287 -0.047 0.000 0.960 157 K CB 0.372 32.844 32.500 -0.048 0.000 0.743 157 K HN 0.379 nan 8.250 nan 0.000 0.458 158 E N 0.915 121.080 120.200 -0.060 0.000 2.070 158 E HA -0.202 4.150 4.350 0.004 0.000 0.197 158 E C 2.083 178.659 176.600 -0.041 0.000 1.004 158 E CA 1.166 57.534 56.400 -0.054 0.000 0.805 158 E CB -0.098 29.564 29.700 -0.065 0.000 0.744 158 E HN 0.316 nan 8.360 nan 0.000 0.451 159 L N 0.206 121.405 121.223 -0.039 0.000 2.291 159 L HA -0.114 4.228 4.340 0.004 0.000 0.214 159 L C 2.407 179.263 176.870 -0.024 0.000 1.120 159 L CA 0.538 55.360 54.840 -0.029 0.000 0.799 159 L CB -0.151 41.891 42.059 -0.029 0.000 0.925 159 L HN 0.153 nan 8.230 nan 0.000 0.446 160 R N -0.715 119.768 120.500 -0.028 0.000 2.066 160 R HA -0.101 4.241 4.340 0.004 0.000 0.232 160 R C 2.097 178.385 176.300 -0.020 0.000 1.131 160 R CA 1.741 57.828 56.100 -0.023 0.000 0.955 160 R CB -1.401 28.884 30.300 -0.025 0.000 0.851 160 R HN 0.277 nan 8.270 nan 0.000 0.432 161 T N 2.213 116.752 114.554 -0.024 0.000 2.674 161 T HA -0.183 4.169 4.350 0.004 0.000 0.265 161 T C 1.060 175.753 174.700 -0.012 0.000 1.039 161 T CA 1.800 63.888 62.100 -0.021 0.000 1.150 161 T CB -0.169 68.682 68.868 -0.029 0.000 0.864 161 T HN 0.455 nan 8.240 nan 0.000 0.427 162 K N 1.061 121.452 120.400 -0.014 0.000 2.205 162 K HA -0.350 3.972 4.320 0.004 0.000 0.104 162 K C 0.591 177.191 176.600 0.000 0.000 1.271 162 K CA 2.165 58.447 56.287 -0.009 0.000 0.588 162 K CB -0.950 31.544 32.500 -0.010 0.000 0.492 162 K HN 0.326 nan 8.250 nan 0.000 1.025 163 E N -0.176 120.026 120.200 0.003 0.000 2.437 163 E HA 0.115 4.468 4.350 0.004 0.000 0.189 163 E C 1.386 177.993 176.600 0.012 0.000 1.054 163 E CA 0.150 56.556 56.400 0.010 0.000 0.874 163 E CB -0.008 29.698 29.700 0.009 0.000 1.011 163 E HN 0.354 nan 8.360 nan 0.000 0.474 164 I N 1.104 121.679 120.570 0.009 0.000 2.500 164 I HA -0.207 3.966 4.170 0.004 0.000 0.252 164 I C 1.991 178.120 176.117 0.021 0.000 1.142 164 I CA 1.154 62.461 61.300 0.012 0.000 1.451 164 I CB 0.228 38.230 38.000 0.005 0.000 1.093 164 I HN -0.096 nan 8.210 nan 0.000 0.430 165 K N -0.274 120.138 120.400 0.019 0.000 2.044 165 K HA -0.063 4.260 4.320 0.004 0.000 0.204 165 K C 1.903 178.528 176.600 0.042 0.000 1.049 165 K CA 1.401 57.706 56.287 0.030 0.000 0.945 165 K CB -0.691 31.821 32.500 0.019 0.000 0.724 165 K HN 0.309 nan 8.250 nan 0.000 0.440 166 N N 0.207 118.926 118.700 0.032 0.000 2.251 166 N HA -0.074 4.668 4.740 0.004 0.000 0.181 166 N C 1.854 177.386 175.510 0.038 0.000 1.019 166 N CA 1.186 54.257 53.050 0.036 0.000 0.862 166 N CB -0.170 38.333 38.487 0.027 0.000 0.992 166 N HN 0.158 nan 8.380 nan 0.000 0.429 167 G N 0.301 109.119 108.800 0.030 0.000 2.448 167 G HA2 -0.210 3.752 3.960 0.004 0.000 0.219 167 G HA3 -0.210 3.752 3.960 0.004 0.000 0.219 167 G C 1.605 176.527 174.900 0.036 0.000 1.127 167 G CA 0.206 45.323 45.100 0.028 0.000 0.766 167 G HN 0.219 nan 8.290 nan 0.000 0.552 168 R N -0.673 119.854 120.500 0.045 0.000 2.096 168 R HA 0.061 4.403 4.340 0.004 0.000 0.235 168 R C 2.152 178.504 176.300 0.085 0.000 1.127 168 R CA 0.762 56.900 56.100 0.064 0.000 0.968 168 R CB -0.315 30.030 30.300 0.074 0.000 0.861 168 R HN 0.355 nan 8.270 nan 0.000 0.440 169 L N -0.151 121.120 121.223 0.079 0.000 2.591 169 L HA 0.092 4.435 4.340 0.004 0.000 0.228 169 L C 2.053 178.966 176.870 0.071 0.000 1.133 169 L CA 0.100 54.991 54.840 0.084 0.000 0.880 169 L CB 0.173 42.280 42.059 0.080 0.000 1.033 169 L HN 0.109 nan 8.230 nan 0.000 0.450 170 A N -0.687 122.168 122.820 0.058 0.000 1.897 170 A HA -0.159 4.163 4.320 0.004 0.000 0.215 170 A C 2.203 179.823 177.584 0.061 0.000 1.181 170 A CA 1.287 53.354 52.037 0.051 0.000 0.620 170 A CB -0.268 18.753 19.000 0.035 0.000 0.821 170 A HN 0.298 nan 8.150 nan 0.000 0.443 171 M N -0.975 118.662 119.600 0.062 0.000 2.514 171 M HA 0.191 4.674 4.480 0.004 0.000 0.258 171 M C 0.880 177.248 176.300 0.114 0.000 1.119 171 M CA 0.812 56.146 55.300 0.057 0.000 1.111 171 M CB -0.405 32.206 32.600 0.018 0.000 1.390 171 M HN 0.309 nan 8.290 nan 0.000 0.475 172 L N -0.325 120.995 121.223 0.162 0.000 2.612 172 L HA 0.152 4.494 4.340 0.004 0.000 0.230 172 L C 2.143 179.128 176.870 0.192 0.000 1.140 172 L CA 0.260 55.254 54.840 0.255 0.000 0.896 172 L CB -0.607 41.611 42.059 0.266 0.000 1.065 172 L HN 0.177 nan 8.230 nan 0.000 0.447 173 A N -1.155 121.749 122.820 0.139 0.000 2.014 173 A HA -0.081 4.241 4.320 0.004 0.000 0.218 173 A C 2.362 180.040 177.584 0.156 0.000 1.163 173 A CA 1.205 53.315 52.037 0.122 0.000 0.652 173 A CB -0.463 18.588 19.000 0.086 0.000 0.808 173 A HN 0.158 nan 8.150 nan 0.000 0.449 174 V N 0.825 120.838 119.914 0.165 0.000 2.255 174 V HA -0.351 3.772 4.120 0.004 0.000 0.247 174 V C 2.629 178.918 176.094 0.326 0.000 1.051 174 V CA 2.480 64.898 62.300 0.197 0.000 1.018 174 V CB -0.550 31.345 31.823 0.120 0.000 0.641 174 V HN 0.790 nan 8.190 nan 0.000 0.445 175 M N 0.325 120.175 119.600 0.416 0.000 2.226 175 M HA -0.201 4.282 4.480 0.004 0.000 0.257 175 M C 2.110 178.580 176.300 0.283 0.000 1.070 175 M CA 3.130 58.720 55.300 0.483 0.000 1.087 175 M CB -1.645 31.224 32.600 0.448 0.000 1.278 175 M HN 0.340 nan 8.290 nan 0.000 0.426 176 G N 0.111 109.005 108.800 0.157 0.000 2.679 176 G HA2 -0.278 3.685 3.960 0.004 0.000 0.222 176 G HA3 -0.278 3.685 3.960 0.004 0.000 0.222 176 G C 1.250 176.297 174.900 0.245 0.000 1.164 176 G CA 1.757 46.889 45.100 0.053 0.000 0.769 176 G HN 0.864 nan 8.290 nan 0.000 0.610 177 A N -0.648 122.411 122.820 0.399 0.000 2.426 177 A HA 0.405 4.728 4.320 0.004 0.000 0.247 177 A C 0.057 178.142 177.584 0.835 0.000 1.389 177 A CA -0.254 52.118 52.037 0.558 0.000 1.129 177 A CB -1.337 17.782 19.000 0.199 0.000 0.928 177 A HN 0.691 nan 8.150 nan 0.000 0.557 178 W N -1.043 120.278 121.300 0.035 0.000 4.116 178 W HA -0.300 4.363 4.660 0.005 0.000 0.438 178 W C 0.589 177.425 176.519 0.528 0.000 1.762 178 W CA 0.035 57.595 57.345 0.358 0.000 0.690 178 W CB -2.245 27.366 29.460 0.251 0.000 2.907 178 W HN 1.262 nan 8.180 nan 0.000 0.846 179 F N -0.730 119.439 119.950 0.365 0.000 3.029 179 F HA -0.449 4.081 4.527 0.004 0.000 0.326 179 F C 1.240 177.078 175.800 0.063 0.000 0.714 179 F CA 2.555 60.661 58.000 0.175 0.000 0.915 179 F CB -1.369 37.632 39.000 0.002 0.000 1.406 179 F HN 0.368 nan 8.300 nan 0.000 0.333 180 Q N -1.863 118.267 119.800 0.549 0.000 2.620 180 Q HA 0.096 4.439 4.340 0.004 0.000 0.232 180 Q C 1.571 177.729 176.000 0.264 0.000 0.836 180 Q CA 0.737 56.673 55.803 0.223 0.000 0.938 180 Q CB -0.589 28.302 28.738 0.254 0.000 1.242 180 Q HN 0.704 nan 8.270 nan 0.000 0.624 181 H N 0.890 120.246 119.070 0.477 0.000 5.318 181 H HA -0.205 4.354 4.556 0.004 0.000 0.099 181 H C 0.703 176.145 175.328 0.190 0.000 0.582 181 H CA 1.592 57.766 56.048 0.210 0.000 1.143 181 H CB -0.995 28.713 29.762 -0.091 0.000 0.710 181 H HN 0.340 nan 8.280 nan 0.000 0.558 182 I N -0.866 119.851 120.570 0.244 0.000 2.593 182 I HA -0.049 4.123 4.170 0.004 0.000 0.304 182 I C 0.232 176.566 176.117 0.362 0.000 1.176 182 I CA 0.740 62.182 61.300 0.237 0.000 1.533 182 I CB -1.279 36.783 38.000 0.104 0.000 1.492 182 I HN 0.134 nan 8.210 nan 0.000 0.704 183 Y N 4.207 124.583 120.300 0.126 0.000 2.881 183 Y HA 0.031 4.583 4.550 0.005 0.000 0.369 183 Y C 1.628 177.591 175.900 0.105 0.000 1.066 183 Y CA -0.185 57.995 58.100 0.134 0.000 1.616 183 Y CB 0.062 38.565 38.460 0.073 0.000 1.436 183 Y HN 0.817 nan 8.280 nan 0.000 0.505 184 T N -0.793 113.869 114.554 0.180 0.000 4.096 184 T HA -0.218 4.134 4.350 0.004 0.000 0.343 184 T C 1.071 175.855 174.700 0.140 0.000 0.756 184 T CA 0.844 63.020 62.100 0.127 0.000 1.914 184 T CB -1.303 67.618 68.868 0.089 0.000 1.873 184 T HN 0.803 nan 8.240 nan 0.000 0.850 185 G N -0.967 107.939 108.800 0.177 0.000 3.088 185 G HA2 0.422 4.385 3.960 0.004 0.000 0.217 185 G HA3 0.422 4.385 3.960 0.004 0.000 0.217 185 G C 0.875 175.859 174.900 0.139 0.000 1.159 185 G CA 1.019 46.223 45.100 0.173 0.000 0.760 185 G HN 0.887 nan 8.290 nan 0.000 0.550 186 T N -2.171 112.458 114.554 0.124 0.000 13.487 186 T HA -0.186 4.167 4.350 0.004 0.000 0.410 186 T C 1.580 176.342 174.700 0.104 0.000 1.510 186 T CA 1.795 63.954 62.100 0.099 0.000 2.465 186 T CB -1.537 67.381 68.868 0.084 0.000 2.681 186 T HN 1.627 nan 8.240 nan 0.000 0.404 187 G N 0.783 109.656 108.800 0.122 0.000 3.620 187 G HA2 0.103 4.066 3.960 0.004 0.000 0.112 187 G HA3 0.103 4.066 3.960 0.004 0.000 0.112 187 G C -2.352 172.649 174.900 0.169 0.000 2.274 187 G CA 0.378 45.557 45.100 0.133 0.000 1.052 187 G HN 0.610 nan 8.290 nan 0.000 0.298 188 P HA 0.204 nan 4.420 nan 0.000 0.288 188 P C 0.028 177.490 177.300 0.271 0.000 1.448 188 P CA 0.811 64.137 63.100 0.376 0.000 0.764 188 P CB -0.607 31.419 31.700 0.543 0.000 1.472 189 I N -3.698 116.963 120.570 0.153 0.000 2.994 189 I HA 0.468 4.640 4.170 0.004 0.000 0.306 189 I C -0.875 175.278 176.117 0.060 0.000 1.195 189 I CA -1.224 60.114 61.300 0.062 0.000 1.001 189 I CB 2.666 40.690 38.000 0.040 0.000 1.244 189 I HN -0.442 nan 8.210 nan 0.000 0.437 190 D N 4.387 124.803 120.400 0.027 0.000 2.489 190 D HA 0.106 4.749 4.640 0.004 0.000 0.237 190 D C -0.404 175.867 176.300 -0.050 0.000 1.212 190 D CA 0.372 54.364 54.000 -0.013 0.000 1.058 190 D CB -0.755 40.032 40.800 -0.021 0.000 1.098 190 D HN 0.702 nan 8.370 nan 0.000 0.509 191 N N 3.606 122.251 118.700 -0.091 0.000 2.696 191 N HA -0.219 4.524 4.740 0.004 0.000 0.306 191 N C -0.488 174.926 175.510 -0.159 0.000 1.240 191 N CA 0.446 53.357 53.050 -0.232 0.000 0.704 191 N CB -0.006 38.305 38.487 -0.294 0.000 1.027 191 N HN 0.446 nan 8.380 nan 0.000 0.544 192 L N -0.198 121.008 121.223 -0.028 0.000 0.585 192 L HA -0.241 4.102 4.340 0.004 0.000 0.356 192 L C -0.438 176.273 176.870 -0.265 0.000 1.005 192 L CA 0.729 55.812 54.840 0.405 0.000 1.223 192 L CB -0.826 41.265 42.059 0.054 0.000 0.027 192 L HN 0.436 nan 8.230 nan 0.000 0.092 193 F N 0.968 121.040 119.950 0.203 0.000 2.507 193 F HA 0.811 5.341 4.527 0.005 0.000 0.327 193 F C 0.746 175.900 175.800 -1.076 0.000 1.068 193 F CA 0.688 58.525 58.000 -0.272 0.000 0.965 193 F CB 1.803 40.688 39.000 -0.191 0.000 1.192 193 F HN 0.864 nan 8.300 nan 0.000 0.476 194 A N 1.228 123.434 122.820 -1.023 0.000 3.560 194 A HA 0.045 4.367 4.320 0.004 0.000 0.054 194 A C -0.515 176.875 177.584 -0.323 0.000 1.300 194 A CA -0.386 51.213 52.037 -0.729 0.000 1.196 194 A CB -0.643 17.991 19.000 -0.611 0.000 0.851 194 A HN 0.784 nan 8.150 nan 0.000 0.405 195 H N 0.122 119.219 119.070 0.045 0.000 2.649 195 H HA 0.609 5.167 4.556 0.004 0.000 0.258 195 H C -0.615 174.732 175.328 0.032 0.000 1.165 195 H CA -0.314 55.755 56.048 0.034 0.000 1.006 195 H CB 0.111 29.887 29.762 0.023 0.000 1.743 195 H HN 0.343 nan 8.280 nan 0.000 0.609 196 L N 0.319 121.609 121.223 0.112 0.000 2.461 196 L HA 0.375 4.718 4.340 0.004 0.000 0.272 196 L C 1.163 178.068 176.870 0.059 0.000 1.197 196 L CA 0.591 55.479 54.840 0.081 0.000 0.836 196 L CB 0.831 42.926 42.059 0.061 0.000 1.105 196 L HN 0.371 nan 8.230 nan 0.000 0.477 197 A N 0.702 123.552 122.820 0.049 0.000 2.212 197 A HA 0.252 4.575 4.320 0.004 0.000 0.169 197 A C -0.181 177.419 177.584 0.026 0.000 1.802 197 A CA 0.129 52.190 52.037 0.040 0.000 1.344 197 A CB 0.395 19.425 19.000 0.049 0.000 1.566 197 A HN 0.600 nan 8.150 nan 0.000 0.419 198 D N -0.510 119.903 120.400 0.022 0.000 2.548 198 D HA 0.385 5.028 4.640 0.004 0.000 0.214 198 D C -2.106 174.206 176.300 0.020 0.000 1.345 198 D CA -0.506 53.510 54.000 0.026 0.000 0.945 198 D CB 1.507 42.316 40.800 0.015 0.000 1.499 198 D HN -0.043 nan 8.370 nan 0.000 0.579 199 P HA 0.217 nan 4.420 nan 0.000 0.210 199 P C 0.753 178.068 177.300 0.025 0.000 1.189 199 P CA 1.412 64.563 63.100 0.084 0.000 0.920 199 P CB -0.024 31.753 31.700 0.129 0.000 0.782 200 G N -2.210 106.625 108.800 0.058 0.000 2.475 200 G HA2 -0.093 3.869 3.960 0.004 0.000 0.223 200 G HA3 -0.093 3.869 3.960 0.004 0.000 0.223 200 G C -0.888 174.063 174.900 0.085 0.000 1.201 200 G CA -0.013 45.067 45.100 -0.033 0.000 0.962 200 G HN 0.696 nan 8.290 nan 0.000 0.586 201 H N 0.000 119.074 119.070 0.007 0.000 2.539 201 H HA 0.000 4.559 4.556 0.004 0.000 0.296 201 H CA 0.000 56.052 56.048 0.006 0.000 1.023 201 H CB 0.000 29.765 29.762 0.006 0.000 1.292 201 H HN 0.000 nan 8.280 nan 0.000 0.496