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 1orf_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGNEVTPH SRPYMVLLSL DRKTIXcAGA LIAKDWVLTA AHcNLNRSQX DATA SEQUENCE VILGAHSITR EEPTKQIMLV KKEFPYPCYD PATREGDLKL LQLTEKAKIN DATA SEQUENCE KYVTILHLPK KGDDVKPGTM cQVAGWGRTH NXSASWSDTL REVEITIIDR DATA SEQUENCE KVcNNHYNFV IGMNMVcASL RGRDScNGDS GSPLLcEXXX XGVFRGVTSF DATA SEQUENCE GLEKcDPRGP GVYILLSKHL NWIIMTIKG 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.006 38.000 0.011 0.000 1.214 17 I N 4.176 124.776 120.570 0.050 0.000 2.331 17 I HA 0.458 4.632 4.170 0.006 0.000 0.292 17 I C 1.361 177.500 176.117 0.036 0.000 0.998 17 I CA 0.156 61.480 61.300 0.041 0.000 1.267 17 I CB 0.823 38.841 38.000 0.030 0.000 1.386 17 I HN 0.923 nan 8.210 nan 0.000 0.476 18 G N 4.448 113.269 108.800 0.035 0.000 2.160 18 G HA2 -0.178 3.786 3.960 0.006 0.000 0.251 18 G HA3 -0.178 3.786 3.960 0.006 0.000 0.251 18 G C 0.535 175.447 174.900 0.021 0.000 1.008 18 G CA 0.242 45.359 45.100 0.029 0.000 0.724 18 G HN 1.011 nan 8.290 nan 0.000 0.514 19 G N -1.128 107.682 108.800 0.017 0.000 2.568 19 G HA2 0.645 4.609 3.960 0.006 0.000 0.293 19 G HA3 0.645 4.609 3.960 0.006 0.000 0.293 19 G C -0.357 174.543 174.900 0.001 0.000 1.347 19 G CA -0.540 44.563 45.100 0.005 0.000 1.039 19 G HN 0.315 nan 8.290 nan 0.000 0.523 20 N N -0.663 118.032 118.700 -0.009 0.000 2.357 20 N HA 0.172 4.916 4.740 0.006 0.000 0.284 20 N C -1.120 174.380 175.510 -0.017 0.000 1.236 20 N CA -0.588 52.458 53.050 -0.006 0.000 0.774 20 N CB 2.727 41.214 38.487 -0.000 0.000 1.534 20 N HN 0.620 nan 8.380 nan 0.000 0.478 21 E N 1.201 121.399 120.200 -0.003 0.000 2.498 21 E HA 0.028 4.382 4.350 0.006 0.000 0.252 21 E C -0.227 176.390 176.600 0.028 0.000 1.025 21 E CA -0.113 56.296 56.400 0.015 0.000 0.938 21 E CB 0.541 30.273 29.700 0.054 0.000 0.947 21 E HN 0.185 nan 8.360 nan 0.000 0.478 22 V N 4.605 124.532 119.914 0.021 0.000 2.928 22 V HA -0.115 4.009 4.120 0.006 0.000 0.307 22 V C 0.556 176.648 176.094 -0.004 0.000 1.105 22 V CA 0.561 62.862 62.300 0.003 0.000 1.223 22 V CB 1.111 32.910 31.823 -0.040 0.000 0.930 22 V HN 0.775 nan 8.190 nan 0.000 0.499 23 T N 8.161 122.679 114.554 -0.061 0.000 2.831 23 T HA 0.067 4.421 4.350 0.006 0.000 0.291 23 T C -2.265 172.289 174.700 -0.244 0.000 0.981 23 T CA -0.374 61.655 62.100 -0.118 0.000 1.174 23 T CB 0.254 69.085 68.868 -0.062 0.000 0.929 23 T HN 0.536 nan 8.240 nan 0.000 0.532 24 P HA -0.009 nan 4.420 nan 0.000 0.257 24 P C 0.182 177.292 177.300 -0.317 0.000 1.162 24 P CA 0.564 63.160 63.100 -0.839 0.000 0.762 24 P CB -0.085 31.182 31.700 -0.722 0.000 0.753 25 H N 0.049 119.095 119.070 -0.040 0.000 3.080 25 H HA -0.169 4.391 4.556 0.006 0.000 0.254 25 H C 1.017 176.350 175.328 0.008 0.000 1.179 25 H CA 0.984 57.065 56.048 0.055 0.000 1.144 25 H CB -2.259 27.624 29.762 0.202 0.000 1.261 25 H HN 0.473 nan 8.280 nan 0.000 0.333 26 S N -0.044 115.661 115.700 0.008 0.000 2.603 26 S HA 0.077 4.551 4.470 0.006 0.000 0.220 26 S C 0.953 175.501 174.600 -0.086 0.000 0.967 26 S CA -0.025 58.163 58.200 -0.021 0.000 0.920 26 S CB 0.434 63.615 63.200 -0.032 0.000 0.773 26 S HN 0.306 nan 8.310 nan 0.000 0.529 27 R N 1.302 121.693 120.500 -0.182 0.000 2.653 27 R HA 0.301 4.645 4.340 0.006 0.000 0.269 27 R C -2.679 173.243 176.300 -0.630 0.000 1.603 27 R CA -1.523 54.279 56.100 -0.498 0.000 1.671 27 R CB 0.610 30.612 30.300 -0.496 0.000 1.300 27 R HN 0.253 nan 8.270 nan 0.000 0.668 28 P HA -0.085 nan 4.420 nan 0.000 0.234 28 P C 0.732 177.976 177.300 -0.092 0.000 1.167 28 P CA 0.746 63.780 63.100 -0.110 0.000 0.763 28 P CB -0.104 31.601 31.700 0.008 0.000 0.835 29 Y N -3.660 116.645 120.300 0.009 0.000 2.523 29 Y HA 0.299 4.852 4.550 0.006 0.000 0.279 29 Y C 1.071 176.970 175.900 -0.001 0.000 1.139 29 Y CA -0.620 57.464 58.100 -0.027 0.000 1.296 29 Y CB -0.879 37.520 38.460 -0.103 0.000 1.045 29 Y HN -0.251 nan 8.280 nan 0.000 0.538 30 M N 2.347 121.856 119.600 -0.151 0.000 2.219 30 M HA 0.191 4.674 4.480 0.006 0.000 0.353 30 M C -0.713 175.712 176.300 0.208 0.000 1.304 30 M CA -0.247 55.084 55.300 0.051 0.000 1.115 30 M CB 1.112 33.669 32.600 -0.071 0.000 1.664 30 M HN -0.006 nan 8.290 nan 0.000 0.459 31 V N 5.451 125.507 119.914 0.237 0.000 2.459 31 V HA 0.412 4.536 4.120 0.006 0.000 0.295 31 V C -0.417 175.777 176.094 0.167 0.000 1.029 31 V CA -1.057 61.340 62.300 0.161 0.000 0.874 31 V CB 1.844 33.726 31.823 0.097 0.000 0.985 31 V HN 0.718 nan 8.190 nan 0.000 0.438 32 L N 6.183 127.331 121.223 -0.126 0.000 2.264 32 L HA 0.562 4.906 4.340 0.006 0.000 0.289 32 L C -0.845 175.857 176.870 -0.280 0.000 1.044 32 L CA -0.006 54.562 54.840 -0.453 0.000 0.807 32 L CB 0.984 42.324 42.059 -1.199 0.000 1.192 32 L HN 0.426 nan 8.230 nan 0.000 0.425 33 L N 4.703 125.803 121.223 -0.206 0.000 2.262 33 L HA 0.373 4.717 4.340 0.006 0.000 0.288 33 L C 0.366 177.092 176.870 -0.240 0.000 1.035 33 L CA 0.224 54.961 54.840 -0.170 0.000 0.820 33 L CB 0.684 42.686 42.059 -0.095 0.000 1.204 33 L HN 0.747 nan 8.230 nan 0.000 0.424 34 S N 4.192 119.745 115.700 -0.244 0.000 2.642 34 S HA 0.329 4.803 4.470 0.006 0.000 0.309 34 S C 1.395 175.889 174.600 -0.177 0.000 1.125 34 S CA -0.488 57.555 58.200 -0.262 0.000 1.055 34 S CB -0.040 63.014 63.200 -0.244 0.000 1.157 34 S HN 0.555 nan 8.310 nan 0.000 0.513 35 L N 3.365 124.487 121.223 -0.167 0.000 2.049 35 L HA 0.164 4.508 4.340 0.006 0.000 0.203 35 L C 1.052 177.880 176.870 -0.070 0.000 1.074 35 L CA 0.828 55.609 54.840 -0.098 0.000 0.749 35 L CB -0.307 41.708 42.059 -0.074 0.000 0.907 35 L HN 0.663 nan 8.230 nan 0.000 0.439 36 D N -4.527 115.831 120.400 -0.070 0.000 3.455 36 D HA 0.098 4.742 4.640 0.006 0.000 0.320 36 D C 0.782 177.079 176.300 -0.005 0.000 1.401 36 D CA -0.709 53.275 54.000 -0.027 0.000 0.982 36 D CB 0.889 41.693 40.800 0.007 0.000 1.397 36 D HN -0.441 nan 8.370 nan 0.000 0.607 37 R N -1.505 119.031 120.500 0.060 0.000 2.119 37 R HA 0.112 4.456 4.340 0.006 0.000 0.222 37 R C 1.891 178.365 176.300 0.290 0.000 1.088 37 R CA 1.557 57.738 56.100 0.134 0.000 0.984 37 R CB -0.672 29.689 30.300 0.101 0.000 0.884 37 R HN 0.485 nan 8.270 nan 0.000 0.447 38 K N -0.811 119.740 120.400 0.250 0.000 2.354 38 K HA 0.251 4.574 4.320 0.006 0.000 0.194 38 K C 0.459 177.335 176.600 0.461 0.000 1.038 38 K CA 0.463 56.961 56.287 0.351 0.000 1.052 38 K CB 1.034 33.644 32.500 0.182 0.000 0.861 38 K HN 0.471 nan 8.250 nan 0.000 0.535 39 T N 1.508 116.180 114.554 0.197 0.000 2.881 39 T HA 0.678 5.032 4.350 0.006 0.000 0.290 39 T C -0.130 174.420 174.700 -0.250 0.000 1.000 39 T CA -0.870 61.266 62.100 0.060 0.000 0.978 39 T CB 1.370 70.276 68.868 0.064 0.000 0.997 39 T HN 0.366 nan 8.240 nan 0.000 0.443 43 A N 0.083 122.958 122.820 0.091 0.000 2.414 43 A HA 1.067 5.391 4.320 0.006 0.000 0.278 43 A C -0.177 177.476 177.584 0.114 0.000 1.228 43 A CA 0.219 52.356 52.037 0.166 0.000 0.857 43 A CB 1.488 20.636 19.000 0.247 0.000 1.389 43 A HN 2.360 nan 8.150 nan 0.000 0.452 44 G N -2.479 106.406 108.800 0.142 0.000 2.451 44 G HA2 0.690 4.654 3.960 0.006 0.000 0.292 44 G HA3 0.690 4.654 3.960 0.006 0.000 0.292 44 G C -1.189 173.782 174.900 0.120 0.000 1.427 44 G CA 0.216 45.387 45.100 0.118 0.000 0.792 44 G HN 1.818 nan 8.290 nan 0.000 0.498 45 A N -0.370 122.507 122.820 0.094 0.000 2.331 45 A HA 0.722 5.046 4.320 0.006 0.000 0.320 45 A C -0.720 176.915 177.584 0.086 0.000 1.138 45 A CA -0.619 51.445 52.037 0.045 0.000 0.790 45 A CB 1.605 20.478 19.000 -0.212 0.000 1.206 45 A HN 1.422 nan 8.150 nan 0.000 0.470 46 L N 3.779 125.061 121.223 0.097 0.000 2.456 46 L HA 0.331 4.674 4.340 0.006 0.000 0.277 46 L C 0.821 177.738 176.870 0.078 0.000 1.124 46 L CA 0.337 55.236 54.840 0.098 0.000 0.880 46 L CB 0.097 42.210 42.059 0.090 0.000 1.192 46 L HN 0.701 nan 8.230 nan 0.000 0.463 47 I N 2.115 122.758 120.570 0.123 0.000 4.070 47 I HA 0.668 4.842 4.170 0.006 0.000 0.328 47 I C 0.510 176.693 176.117 0.110 0.000 1.298 47 I CA 0.154 61.518 61.300 0.107 0.000 1.173 47 I CB 0.205 38.290 38.000 0.143 0.000 1.051 47 I HN 0.555 nan 8.210 nan 0.000 0.409 48 A N 0.762 123.684 122.820 0.169 0.000 2.599 48 A HA 0.491 4.815 4.320 0.006 0.000 0.290 48 A C 0.297 177.975 177.584 0.158 0.000 1.101 48 A CA -0.688 51.460 52.037 0.184 0.000 0.674 48 A CB 1.025 20.206 19.000 0.301 0.000 1.277 48 A HN 0.057 nan 8.150 nan 0.000 0.419 49 K N 0.144 120.613 120.400 0.115 0.000 2.160 49 K HA -0.154 4.169 4.320 0.006 0.000 0.206 49 K C 0.082 176.694 176.600 0.021 0.000 1.047 49 K CA 1.978 58.301 56.287 0.060 0.000 0.930 49 K CB -0.034 32.492 32.500 0.044 0.000 0.720 49 K HN 0.732 nan 8.250 nan 0.000 0.450 50 D N -1.812 118.587 120.400 -0.001 0.000 2.571 50 D HA 0.037 4.681 4.640 0.006 0.000 0.239 50 D C -0.868 175.176 176.300 -0.426 0.000 1.267 50 D CA -0.363 53.516 54.000 -0.202 0.000 0.823 50 D CB -0.390 40.242 40.800 -0.279 0.000 1.056 50 D HN 0.062 nan 8.370 nan 0.000 0.494 51 W N 0.413 121.714 121.300 0.003 0.000 2.683 51 W HA 0.562 5.223 4.660 0.002 0.000 0.329 51 W C -0.887 175.645 176.519 0.022 0.000 1.037 51 W CA -0.991 56.356 57.345 0.003 0.000 1.232 51 W CB 2.147 31.587 29.460 -0.034 0.000 1.390 51 W HN -0.334 nan 8.180 nan 0.000 0.465 52 V N 5.141 125.214 119.914 0.265 0.000 2.417 52 V HA 0.378 4.502 4.120 0.006 0.000 0.291 52 V C -0.643 175.591 176.094 0.232 0.000 1.024 52 V CA -1.011 61.407 62.300 0.196 0.000 0.861 52 V CB 1.398 33.290 31.823 0.115 0.000 0.985 52 V HN 0.366 nan 8.190 nan 0.000 0.436 53 L N 5.476 126.825 121.223 0.210 0.000 2.275 53 L HA 0.775 5.118 4.340 0.006 0.000 0.288 53 L C 0.086 177.062 176.870 0.177 0.000 1.046 53 L CA 1.157 56.126 54.840 0.215 0.000 0.805 53 L CB 1.543 43.750 42.059 0.247 0.000 1.193 53 L HN 0.828 nan 8.230 nan 0.000 0.426 54 T N 3.161 117.800 114.554 0.141 0.000 2.591 54 T HA 0.850 5.204 4.350 0.006 0.000 0.274 54 T C -1.087 173.625 174.700 0.020 0.000 0.945 54 T CA -0.055 62.092 62.100 0.077 0.000 1.087 54 T CB 1.098 69.990 68.868 0.040 0.000 1.416 54 T HN 0.829 nan 8.240 nan 0.000 0.514 55 A N 0.217 122.989 122.820 -0.079 0.000 2.303 55 A HA 0.754 5.078 4.320 0.006 0.000 0.317 55 A C 1.341 178.764 177.584 -0.268 0.000 1.149 55 A CA 0.153 52.080 52.037 -0.184 0.000 0.822 55 A CB 0.555 19.391 19.000 -0.274 0.000 1.131 55 A HN 1.126 nan 8.150 nan 0.000 0.493 56 A N 0.844 123.447 122.820 -0.362 0.000 2.015 56 A HA -0.128 4.196 4.320 0.006 0.000 0.219 56 A C 1.720 179.095 177.584 -0.348 0.000 1.163 56 A CA 1.682 53.448 52.037 -0.452 0.000 0.646 56 A CB -0.965 17.498 19.000 -0.895 0.000 0.806 56 A HN 1.076 nan 8.150 nan 0.000 0.448 57 H N -1.961 116.942 119.070 -0.279 0.000 2.559 57 H HA 0.020 4.579 4.556 0.006 0.000 0.273 57 H C -0.112 175.219 175.328 0.004 0.000 1.000 57 H CA 0.750 56.778 56.048 -0.033 0.000 1.195 57 H CB -0.714 29.088 29.762 0.066 0.000 1.368 57 H HN 0.333 nan 8.280 nan 0.000 0.592 58 c N 3.952 122.368 118.600 -0.307 0.000 2.416 58 c HA 0.185 4.759 4.570 0.006 0.000 0.355 58 c C 0.221 174.278 174.090 -0.055 0.000 1.211 58 c CA -0.874 55.350 56.329 -0.175 0.000 1.699 58 c CB -1.260 41.114 42.510 -0.227 0.000 2.310 58 c HN 0.475 nan 8.230 nan 0.000 0.539 59 N N 4.517 123.219 118.700 0.004 0.000 2.414 59 N HA 0.364 5.108 4.740 0.006 0.000 0.256 59 N C -0.295 175.214 175.510 -0.002 0.000 1.029 59 N CA -0.113 52.946 53.050 0.014 0.000 0.948 59 N CB 0.991 39.503 38.487 0.041 0.000 1.102 59 N HN 0.574 nan 8.380 nan 0.000 0.496 60 L N 1.438 122.656 121.223 -0.009 0.000 2.399 60 L HA 0.362 4.706 4.340 0.006 0.000 0.266 60 L C 1.127 177.990 176.870 -0.011 0.000 1.114 60 L CA -0.779 54.051 54.840 -0.017 0.000 0.804 60 L CB 0.517 42.562 42.059 -0.023 0.000 1.146 60 L HN 0.510 nan 8.230 nan 0.000 0.451 61 N N 1.026 119.716 118.700 -0.016 0.000 2.336 61 N HA 0.096 4.840 4.740 0.006 0.000 0.191 61 N C 0.796 176.293 175.510 -0.021 0.000 1.266 61 N CA -0.445 52.597 53.050 -0.014 0.000 1.082 61 N CB -0.198 38.284 38.487 -0.008 0.000 1.349 61 N HN 0.381 nan 8.380 nan 0.000 0.442 62 R N -0.445 120.040 120.500 -0.025 0.000 3.834 62 R HA -0.181 4.162 4.340 0.006 0.000 0.274 62 R C -0.423 175.852 176.300 -0.042 0.000 1.301 62 R CA 1.297 57.379 56.100 -0.030 0.000 1.047 62 R CB -1.693 28.593 30.300 -0.024 0.000 1.351 62 R HN 0.419 nan 8.270 nan 0.000 0.576 63 S N 0.036 115.709 115.700 -0.044 0.000 2.568 63 S HA 0.151 4.625 4.470 0.006 0.000 0.282 63 S C 0.335 174.895 174.600 -0.067 0.000 1.338 63 S CA -0.173 57.991 58.200 -0.059 0.000 1.045 63 S CB 1.207 64.375 63.200 -0.054 0.000 0.873 63 S HN 0.199 nan 8.310 nan 0.000 0.516 67 I N 6.973 127.469 120.570 -0.123 0.000 2.339 67 I HA 0.580 4.754 4.170 0.006 0.000 0.290 67 I C 0.030 176.101 176.117 -0.075 0.000 0.994 67 I CA -0.388 60.839 61.300 -0.122 0.000 1.191 67 I CB 1.570 39.450 38.000 -0.199 0.000 1.343 67 I HN 0.560 nan 8.210 nan 0.000 0.458 68 L N 5.027 126.236 121.223 -0.023 0.000 2.334 68 L HA 0.618 4.962 4.340 0.006 0.000 0.270 68 L C 1.204 178.111 176.870 0.062 0.000 1.018 68 L CA -0.807 54.052 54.840 0.031 0.000 0.811 68 L CB 1.359 43.438 42.059 0.033 0.000 1.271 68 L HN 0.852 nan 8.230 nan 0.000 0.443 69 G N 1.187 110.062 108.800 0.124 0.000 2.258 69 G HA2 -0.214 3.750 3.960 0.006 0.000 0.274 69 G HA3 -0.214 3.750 3.960 0.006 0.000 0.274 69 G C 0.208 175.268 174.900 0.266 0.000 1.021 69 G CA 0.321 45.537 45.100 0.192 0.000 0.798 69 G HN 0.921 nan 8.290 nan 0.000 0.507 70 A N -1.302 121.660 122.820 0.236 0.000 2.302 70 A HA 0.795 5.119 4.320 0.006 0.000 0.285 70 A C 0.604 178.386 177.584 0.330 0.000 1.105 70 A CA 0.784 52.957 52.037 0.227 0.000 0.816 70 A CB 0.955 19.965 19.000 0.018 0.000 1.067 70 A HN 0.914 nan 8.150 nan 0.000 0.489 71 H N 0.865 120.000 119.070 0.108 0.000 2.179 71 H HA 0.275 4.835 4.556 0.006 0.000 0.246 71 H C 0.969 176.455 175.328 0.263 0.000 0.904 71 H CA 1.142 57.218 56.048 0.048 0.000 1.113 71 H CB 0.154 29.736 29.762 -0.300 0.000 1.396 71 H HN 0.651 nan 8.280 nan 0.000 0.484 72 S N -0.176 115.570 115.700 0.076 0.000 2.554 72 S HA 0.257 4.730 4.470 0.006 0.000 0.278 72 S C 1.431 176.036 174.600 0.008 0.000 1.242 72 S CA -0.557 57.668 58.200 0.042 0.000 1.051 72 S CB 0.419 63.656 63.200 0.061 0.000 0.986 72 S HN 0.408 nan 8.310 nan 0.000 0.502 73 I N 3.183 123.731 120.570 -0.037 0.000 2.233 73 I HA -0.104 4.069 4.170 0.006 0.000 0.243 73 I C 2.344 178.414 176.117 -0.080 0.000 1.093 73 I CA 1.116 62.316 61.300 -0.166 0.000 1.380 73 I CB -0.546 37.354 38.000 -0.168 0.000 1.067 73 I HN 0.646 nan 8.210 nan 0.000 0.413 74 T N 0.240 114.790 114.554 -0.006 0.000 2.814 74 T HA 0.041 4.395 4.350 0.006 0.000 0.254 74 T C 0.879 175.582 174.700 0.005 0.000 1.037 74 T CA 0.192 62.298 62.100 0.009 0.000 1.143 74 T CB -0.116 68.775 68.868 0.039 0.000 0.866 74 T HN 0.185 nan 8.240 nan 0.000 0.431 75 R N 2.609 123.121 120.500 0.019 0.000 2.583 75 R HA 0.074 4.418 4.340 0.006 0.000 0.274 75 R C 0.044 176.352 176.300 0.013 0.000 0.998 75 R CA 0.296 56.410 56.100 0.023 0.000 1.081 75 R CB 0.299 30.625 30.300 0.043 0.000 0.940 75 R HN 0.432 nan 8.270 nan 0.000 0.413 76 E N 3.005 123.209 120.200 0.007 0.000 2.290 76 E HA 0.030 4.383 4.350 0.006 0.000 0.277 76 E C -0.517 176.084 176.600 0.001 0.000 1.035 76 E CA 0.255 56.654 56.400 -0.002 0.000 0.873 76 E CB 1.016 30.711 29.700 -0.007 0.000 1.029 76 E HN 0.440 nan 8.360 nan 0.000 0.419 77 E N 3.404 123.600 120.200 -0.006 0.000 2.256 77 E HA 0.170 4.524 4.350 0.006 0.000 0.268 77 E C -1.783 174.781 176.600 -0.060 0.000 0.877 77 E CA -1.810 54.580 56.400 -0.016 0.000 0.757 77 E CB 1.824 31.546 29.700 0.036 0.000 1.183 77 E HN 0.246 nan 8.360 nan 0.000 0.418 78 P HA -0.186 nan 4.420 nan 0.000 0.222 78 P C 1.172 178.379 177.300 -0.155 0.000 1.147 78 P CA 1.252 64.288 63.100 -0.106 0.000 0.790 78 P CB 0.021 31.657 31.700 -0.108 0.000 0.780 79 T N -3.428 110.961 114.554 -0.274 0.000 2.995 79 T HA -0.009 4.344 4.350 0.006 0.000 0.269 79 T C 1.007 175.630 174.700 -0.128 0.000 1.091 79 T CA 0.379 62.258 62.100 -0.368 0.000 1.128 79 T CB -0.441 67.890 68.868 -0.895 0.000 0.891 79 T HN 0.095 nan 8.240 nan 0.000 0.492 80 K N 1.893 122.252 120.400 -0.067 0.000 2.401 80 K HA 0.211 4.534 4.320 0.006 0.000 0.278 80 K C -0.168 176.417 176.600 -0.024 0.000 1.018 80 K CA 0.226 56.499 56.287 -0.023 0.000 0.981 80 K CB 0.407 32.892 32.500 -0.026 0.000 0.933 80 K HN 0.439 nan 8.250 nan 0.000 0.477 81 Q N 2.940 122.731 119.800 -0.014 0.000 2.339 81 Q HA 0.316 4.660 4.340 0.006 0.000 0.268 81 Q C -0.767 175.215 176.000 -0.031 0.000 1.027 81 Q CA -0.389 55.404 55.803 -0.017 0.000 0.759 81 Q CB 1.577 30.313 28.738 -0.003 0.000 1.244 81 Q HN 0.473 nan 8.270 nan 0.000 0.464 82 I N 3.973 124.520 120.570 -0.038 0.000 2.322 82 I HA 0.194 4.368 4.170 0.006 0.000 0.292 82 I C -0.086 176.004 176.117 -0.046 0.000 1.060 82 I CA 0.003 61.273 61.300 -0.050 0.000 1.309 82 I CB 0.256 38.225 38.000 -0.052 0.000 1.415 82 I HN 0.419 nan 8.210 nan 0.000 0.492 83 M N 6.958 126.528 119.600 -0.050 0.000 2.598 83 M HA 0.587 5.071 4.480 0.006 0.000 0.317 83 M C -0.514 175.753 176.300 -0.055 0.000 1.201 83 M CA -0.660 54.611 55.300 -0.049 0.000 0.971 83 M CB 2.011 34.583 32.600 -0.047 0.000 1.657 83 M HN 0.375 nan 8.290 nan 0.000 0.470 84 L N 0.697 121.886 121.223 -0.056 0.000 2.354 84 L HA 0.611 4.954 4.340 0.006 0.000 0.269 84 L C -0.691 176.140 176.870 -0.065 0.000 1.005 84 L CA -1.133 53.673 54.840 -0.056 0.000 0.819 84 L CB 2.388 44.417 42.059 -0.050 0.000 1.311 84 L HN 0.329 nan 8.230 nan 0.000 0.423 85 V N 2.179 122.058 119.914 -0.059 0.000 2.461 85 V HA 0.116 4.240 4.120 0.006 0.000 0.275 85 V C 0.889 176.944 176.094 -0.065 0.000 1.047 85 V CA -0.215 62.047 62.300 -0.063 0.000 0.955 85 V CB 1.185 32.983 31.823 -0.042 0.000 0.988 85 V HN 0.788 nan 8.190 nan 0.000 0.471 86 K N 4.156 124.506 120.400 -0.083 0.000 2.067 86 K HA 0.139 4.463 4.320 0.006 0.000 0.203 86 K C 0.716 177.277 176.600 -0.065 0.000 1.048 86 K CA 0.861 57.105 56.287 -0.071 0.000 0.954 86 K CB 0.290 32.739 32.500 -0.086 0.000 0.737 86 K HN 0.572 nan 8.250 nan 0.000 0.444 87 K N 0.906 121.268 120.400 -0.063 0.000 2.543 87 K HA 0.159 4.483 4.320 0.006 0.000 0.255 87 K C -1.696 174.844 176.600 -0.100 0.000 0.934 87 K CA -0.513 55.701 56.287 -0.122 0.000 0.810 87 K CB 2.048 34.437 32.500 -0.186 0.000 1.315 87 K HN 0.023 nan 8.250 nan 0.000 0.433 88 E N 2.828 122.925 120.200 -0.171 0.000 2.283 88 E HA 0.222 4.576 4.350 0.006 0.000 0.278 88 E C -0.983 175.488 176.600 -0.215 0.000 1.027 88 E CA -0.315 56.053 56.400 -0.052 0.000 0.843 88 E CB 0.862 30.551 29.700 -0.020 0.000 1.062 88 E HN 0.285 nan 8.360 nan 0.000 0.401 89 F N 3.673 123.770 119.950 0.245 0.000 2.449 89 F HA 0.235 4.768 4.527 0.010 0.000 0.344 89 F C -2.090 173.977 175.800 0.445 0.000 1.180 89 F CA -2.273 55.932 58.000 0.342 0.000 1.209 89 F CB 1.043 40.260 39.000 0.361 0.000 1.440 89 F HN 0.183 nan 8.300 nan 0.000 0.526 90 P HA -0.080 nan 4.420 nan 0.000 0.271 90 P C -0.429 177.043 177.300 0.286 0.000 1.216 90 P CA -0.086 63.185 63.100 0.285 0.000 0.771 90 P CB 0.595 32.385 31.700 0.150 0.000 0.864 91 Y N 7.047 127.226 120.300 -0.202 0.000 2.852 91 Y HA -0.059 4.497 4.550 0.010 0.000 0.343 91 Y C -1.208 174.523 175.900 -0.281 0.000 1.280 91 Y CA -1.288 56.344 58.100 -0.780 0.000 1.604 91 Y CB -0.603 37.279 38.460 -0.964 0.000 1.216 91 Y HN 0.398 nan 8.280 nan 0.000 0.541 92 P HA -0.105 nan 4.420 nan 0.000 0.225 92 P C 0.746 177.768 177.300 -0.464 0.000 1.148 92 P CA 1.495 64.395 63.100 -0.333 0.000 0.779 92 P CB 0.112 31.696 31.700 -0.193 0.000 0.780 93 C N -3.306 115.421 119.300 -0.955 0.000 2.754 93 C HA 0.208 4.672 4.460 0.006 0.000 0.276 93 C C 0.892 175.725 174.990 -0.262 0.000 1.264 93 C CA -0.778 57.867 59.018 -0.621 0.000 1.700 93 C CB -2.260 25.077 27.740 -0.672 0.000 1.885 93 C HN 0.183 nan 8.230 nan 0.000 0.607 94 Y N 3.003 123.130 120.300 -0.287 0.000 2.721 94 Y HA 0.209 4.761 4.550 0.004 0.000 0.329 94 Y C 0.139 176.005 175.900 -0.056 0.000 1.211 94 Y CA 0.341 58.412 58.100 -0.049 0.000 1.512 94 Y CB -0.056 38.397 38.460 -0.012 0.000 1.249 94 Y HN 0.242 nan 8.280 nan 0.000 0.549 95 D N 8.813 128.990 120.400 -0.371 0.000 2.453 95 D HA 0.302 4.946 4.640 0.006 0.000 0.238 95 D C -2.258 173.651 176.300 -0.651 0.000 1.088 95 D CA -2.459 51.270 54.000 -0.452 0.000 0.854 95 D CB 1.955 42.639 40.800 -0.193 0.000 1.076 95 D HN 0.307 nan 8.370 nan 0.000 0.533 96 P HA -0.022 nan 4.420 nan 0.000 0.220 96 P C 0.874 178.017 177.300 -0.262 0.000 1.148 96 P CA 0.765 63.547 63.100 -0.529 0.000 0.803 96 P CB 0.397 31.874 31.700 -0.371 0.000 0.782 97 A N -0.283 122.398 122.820 -0.232 0.000 1.898 97 A HA -0.101 4.222 4.320 0.006 0.000 0.214 97 A C 2.157 179.641 177.584 -0.167 0.000 1.183 97 A CA 2.174 54.112 52.037 -0.166 0.000 0.622 97 A CB -1.736 17.188 19.000 -0.128 0.000 0.824 97 A HN 0.319 nan 8.150 nan 0.000 0.444 98 T N -5.699 108.762 114.554 -0.156 0.000 3.081 98 T HA 0.133 4.486 4.350 0.006 0.000 0.255 98 T C 1.018 175.629 174.700 -0.149 0.000 1.113 98 T CA 0.610 62.629 62.100 -0.135 0.000 1.082 98 T CB 0.116 68.934 68.868 -0.083 0.000 0.939 98 T HN 0.324 nan 8.240 nan 0.000 0.506 99 R N -0.158 120.262 120.500 -0.134 0.000 3.922 99 R HA -0.119 4.225 4.340 0.006 0.000 0.447 99 R C -0.054 176.350 176.300 0.174 0.000 1.035 99 R CA 1.176 57.268 56.100 -0.013 0.000 1.289 99 R CB -2.154 27.962 30.300 -0.307 0.000 1.906 99 R HN 0.707 nan 8.270 nan 0.000 0.540 100 E N 0.882 121.147 120.200 0.108 0.000 2.414 100 E HA 0.331 4.685 4.350 0.006 0.000 0.263 100 E C 1.085 177.851 176.600 0.276 0.000 1.000 100 E CA 1.317 57.814 56.400 0.162 0.000 0.914 100 E CB 0.184 29.939 29.700 0.091 0.000 0.948 100 E HN 0.360 nan 8.360 nan 0.000 0.444 101 G N 4.476 113.442 108.800 0.277 0.000 2.305 101 G HA2 -0.308 3.656 3.960 0.006 0.000 0.287 101 G HA3 -0.308 3.656 3.960 0.006 0.000 0.287 101 G C -0.051 174.968 174.900 0.198 0.000 1.036 101 G CA 0.414 45.664 45.100 0.249 0.000 0.887 101 G HN 0.691 nan 8.290 nan 0.000 0.505 102 D N 0.165 120.642 120.400 0.129 0.000 2.597 102 D HA 0.344 4.987 4.640 0.006 0.000 0.228 102 D C 0.697 176.881 176.300 -0.193 0.000 1.120 102 D CA 0.294 54.250 54.000 -0.073 0.000 1.083 102 D CB -0.483 40.400 40.800 0.139 0.000 1.116 102 D HN 0.460 nan 8.370 nan 0.000 0.487 103 L N 1.925 122.998 121.223 -0.251 0.000 2.401 103 L HA 0.546 4.889 4.340 0.006 0.000 0.266 103 L C -0.204 176.634 176.870 -0.053 0.000 0.991 103 L CA -0.976 53.759 54.840 -0.175 0.000 0.818 103 L CB 2.374 44.229 42.059 -0.340 0.000 1.321 103 L HN -0.072 nan 8.230 nan 0.000 0.413 104 K N 2.767 123.232 120.400 0.108 0.000 2.550 104 K HA 0.564 4.887 4.320 0.006 0.000 0.252 104 K C -1.969 174.839 176.600 0.347 0.000 0.943 104 K CA -0.522 55.919 56.287 0.255 0.000 0.806 104 K CB 1.957 34.520 32.500 0.105 0.000 1.289 104 K HN 0.509 nan 8.250 nan 0.000 0.435 105 L N 5.460 126.988 121.223 0.508 0.000 2.275 105 L HA 0.458 4.802 4.340 0.006 0.000 0.288 105 L C -0.655 176.528 176.870 0.521 0.000 1.046 105 L CA -0.884 54.228 54.840 0.453 0.000 0.805 105 L CB 1.052 43.283 42.059 0.287 0.000 1.193 105 L HN 0.487 nan 8.230 nan 0.000 0.426 106 L N 4.305 125.761 121.223 0.390 0.000 2.280 106 L HA 0.398 4.742 4.340 0.006 0.000 0.287 106 L C -0.032 176.880 176.870 0.070 0.000 1.023 106 L CA -0.323 54.659 54.840 0.236 0.000 0.819 106 L CB 1.490 43.617 42.059 0.114 0.000 1.212 106 L HN 0.618 nan 8.230 nan 0.000 0.420 107 Q N 2.879 122.609 119.800 -0.117 0.000 2.279 107 Q HA 0.346 4.690 4.340 0.006 0.000 0.256 107 Q C -1.059 174.722 176.000 -0.365 0.000 0.937 107 Q CA -0.844 54.544 55.803 -0.690 0.000 0.933 107 Q CB 1.213 29.560 28.738 -0.652 0.000 1.189 107 Q HN 0.396 nan 8.270 nan 0.000 0.417 108 L N 3.080 124.064 121.223 -0.397 0.000 2.357 108 L HA 0.167 4.511 4.340 0.006 0.000 0.273 108 L C 1.731 178.491 176.870 -0.183 0.000 1.080 108 L CA 0.342 55.051 54.840 -0.218 0.000 0.803 108 L CB 1.124 43.081 42.059 -0.171 0.000 1.174 108 L HN 0.914 nan 8.230 nan 0.000 0.443 109 T N -1.562 112.922 114.554 -0.117 0.000 2.803 109 T HA -0.023 4.331 4.350 0.006 0.000 0.269 109 T C 0.526 175.178 174.700 -0.080 0.000 1.052 109 T CA 0.907 62.954 62.100 -0.088 0.000 1.136 109 T CB 0.050 68.881 68.868 -0.062 0.000 0.864 109 T HN 0.513 nan 8.240 nan 0.000 0.467 110 E N 0.250 120.402 120.200 -0.080 0.000 2.433 110 E HA 0.584 4.938 4.350 0.006 0.000 0.273 110 E C -1.207 175.353 176.600 -0.066 0.000 0.950 110 E CA -0.976 55.387 56.400 -0.062 0.000 0.796 110 E CB 1.664 31.339 29.700 -0.042 0.000 1.330 110 E HN 0.104 nan 8.360 nan 0.000 0.455 111 K N 0.614 120.988 120.400 -0.044 0.000 2.249 111 K HA 0.438 4.762 4.320 0.006 0.000 0.280 111 K C -0.124 176.465 176.600 -0.018 0.000 1.033 111 K CA -0.126 56.143 56.287 -0.030 0.000 0.946 111 K CB 1.003 33.496 32.500 -0.011 0.000 1.005 111 K HN 0.560 nan 8.250 nan 0.000 0.469 112 A N 3.090 125.904 122.820 -0.011 0.000 2.520 112 A HA 0.061 4.385 4.320 0.006 0.000 0.235 112 A C -0.420 177.170 177.584 0.009 0.000 1.065 112 A CA 0.140 52.179 52.037 0.002 0.000 0.764 112 A CB 0.119 19.127 19.000 0.015 0.000 1.002 112 A HN 0.598 nan 8.150 nan 0.000 0.502 113 K N 1.444 121.852 120.400 0.013 0.000 2.267 113 K HA 0.392 4.716 4.320 0.006 0.000 0.282 113 K C -0.734 175.880 176.600 0.024 0.000 1.078 113 K CA -0.073 56.224 56.287 0.017 0.000 0.903 113 K CB 0.435 32.944 32.500 0.016 0.000 1.111 113 K HN 0.514 nan 8.250 nan 0.000 0.475 114 I N 3.972 124.554 120.570 0.019 0.000 2.588 114 I HA 0.048 4.222 4.170 0.006 0.000 0.283 114 I C 0.472 176.591 176.117 0.004 0.000 1.119 114 I CA 0.502 61.811 61.300 0.016 0.000 1.419 114 I CB 0.203 38.211 38.000 0.013 0.000 1.394 114 I HN 0.805 nan 8.210 nan 0.000 0.562 115 N N 4.205 122.900 118.700 -0.009 0.000 3.635 115 N HA 0.281 5.025 4.740 0.006 0.000 0.347 115 N C 0.229 175.654 175.510 -0.142 0.000 1.596 115 N CA -0.749 52.264 53.050 -0.062 0.000 0.778 115 N CB 0.386 38.852 38.487 -0.036 0.000 2.436 115 N HN 0.204 nan 8.380 nan 0.000 0.569 116 K N -1.119 119.078 120.400 -0.338 0.000 2.211 116 K HA 0.059 4.383 4.320 0.006 0.000 0.203 116 K C 0.493 176.846 176.600 -0.412 0.000 1.050 116 K CA 1.236 57.237 56.287 -0.477 0.000 0.945 116 K CB -0.203 31.820 32.500 -0.795 0.000 0.732 116 K HN 0.510 nan 8.250 nan 0.000 0.451 117 Y N -1.053 119.221 120.300 -0.044 0.000 2.481 117 Y HA 0.123 4.676 4.550 0.006 0.000 0.258 117 Y C 0.292 176.193 175.900 0.002 0.000 1.103 117 Y CA -0.522 57.550 58.100 -0.046 0.000 1.287 117 Y CB 1.121 39.486 38.460 -0.160 0.000 1.108 117 Y HN -0.316 nan 8.280 nan 0.000 0.529 118 V N 1.564 121.547 119.914 0.116 0.000 2.462 118 V HA 0.378 4.502 4.120 0.006 0.000 0.288 118 V C -0.306 175.818 176.094 0.050 0.000 1.020 118 V CA -0.650 61.702 62.300 0.087 0.000 0.857 118 V CB 1.246 33.119 31.823 0.083 0.000 1.013 118 V HN 0.256 nan 8.190 nan 0.000 0.431 119 T N 1.936 116.524 114.554 0.055 0.000 2.901 119 T HA 0.793 5.147 4.350 0.006 0.000 0.293 119 T C -0.583 174.142 174.700 0.042 0.000 1.084 119 T CA -0.769 61.354 62.100 0.039 0.000 1.008 119 T CB 2.031 70.923 68.868 0.040 0.000 1.170 119 T HN 0.223 nan 8.240 nan 0.000 0.509 120 I N 1.749 122.298 120.570 -0.034 0.000 2.342 120 I HA 0.325 4.498 4.170 0.006 0.000 0.291 120 I C -0.387 175.589 176.117 -0.235 0.000 1.010 120 I CA -0.882 60.355 61.300 -0.104 0.000 1.308 120 I CB 1.286 39.203 38.000 -0.139 0.000 1.400 120 I HN 0.490 nan 8.210 nan 0.000 0.488 121 L N 7.976 129.087 121.223 -0.187 0.000 2.290 121 L HA 0.296 4.640 4.340 0.006 0.000 0.284 121 L C -0.101 176.656 176.870 -0.188 0.000 1.078 121 L CA 0.068 54.718 54.840 -0.318 0.000 0.815 121 L CB 0.038 41.755 42.059 -0.571 0.000 1.162 121 L HN 0.413 nan 8.230 nan 0.000 0.435 122 H N 5.384 124.449 119.070 -0.008 0.000 2.652 122 H HA 0.243 4.802 4.556 0.006 0.000 0.349 122 H C -0.117 175.290 175.328 0.131 0.000 1.099 122 H CA -0.361 55.716 56.048 0.048 0.000 1.417 122 H CB 0.909 30.683 29.762 0.019 0.000 1.457 122 H HN 0.596 nan 8.280 nan 0.000 0.568 123 L N 5.062 126.432 121.223 0.246 0.000 2.461 123 L HA 0.093 4.436 4.340 0.006 0.000 0.272 123 L C -1.456 175.451 176.870 0.061 0.000 1.197 123 L CA -1.599 53.316 54.840 0.124 0.000 0.836 123 L CB 0.094 42.172 42.059 0.030 0.000 1.105 123 L HN 0.433 nan 8.230 nan 0.000 0.477 124 P HA 0.092 nan 4.420 nan 0.000 0.272 124 P C -0.399 176.879 177.300 -0.037 0.000 1.223 124 P CA -0.470 62.616 63.100 -0.023 0.000 0.784 124 P CB 0.699 32.362 31.700 -0.062 0.000 0.923 125 K N 1.511 121.891 120.400 -0.033 0.000 2.062 125 K HA 0.038 4.362 4.320 0.006 0.000 0.205 125 K C 0.706 177.281 176.600 -0.041 0.000 1.051 125 K CA 1.043 57.306 56.287 -0.039 0.000 0.941 125 K CB -0.003 32.474 32.500 -0.038 0.000 0.719 125 K HN 0.340 nan 8.250 nan 0.000 0.440 126 K N 1.077 121.453 120.400 -0.040 0.000 2.244 126 K HA 0.228 4.551 4.320 0.006 0.000 0.260 126 K C -0.272 176.299 176.600 -0.047 0.000 0.951 126 K CA -0.336 55.927 56.287 -0.040 0.000 0.826 126 K CB 1.982 34.462 32.500 -0.033 0.000 1.108 126 K HN 0.234 nan 8.250 nan 0.000 0.433 127 G N 3.382 112.152 108.800 -0.051 0.000 3.401 127 G HA2 0.015 3.979 3.960 0.006 0.000 0.251 127 G HA3 0.015 3.979 3.960 0.006 0.000 0.251 127 G C -0.171 174.698 174.900 -0.051 0.000 0.960 127 G CA -0.241 44.824 45.100 -0.059 0.000 1.900 127 G HN 0.467 nan 8.290 nan 0.000 0.645 128 D N 0.471 120.844 120.400 -0.044 0.000 2.372 128 D HA 0.138 4.782 4.640 0.006 0.000 0.243 128 D C 0.553 176.832 176.300 -0.035 0.000 1.121 128 D CA -0.212 53.767 54.000 -0.036 0.000 0.898 128 D CB 1.075 41.857 40.800 -0.030 0.000 1.202 128 D HN 0.142 nan 8.370 nan 0.000 0.428 129 D N -0.055 120.328 120.400 -0.029 0.000 2.390 129 D HA 0.021 4.664 4.640 0.006 0.000 0.236 129 D C -0.798 175.489 176.300 -0.023 0.000 1.189 129 D CA 0.004 53.990 54.000 -0.023 0.000 0.887 129 D CB 0.732 41.520 40.800 -0.019 0.000 1.198 129 D HN -0.102 nan 8.370 nan 0.000 0.444 130 V N 3.173 123.074 119.914 -0.021 0.000 2.398 130 V HA 0.202 4.326 4.120 0.006 0.000 0.286 130 V C 0.385 176.468 176.094 -0.018 0.000 1.026 130 V CA -0.892 61.394 62.300 -0.022 0.000 0.868 130 V CB 1.170 32.976 31.823 -0.029 0.000 0.982 130 V HN 0.514 nan 8.190 nan 0.000 0.443 131 K N 5.705 126.095 120.400 -0.017 0.000 2.350 131 K HA 0.362 4.686 4.320 0.006 0.000 0.279 131 K C -2.661 173.931 176.600 -0.013 0.000 1.027 131 K CA -1.331 54.948 56.287 -0.013 0.000 0.969 131 K CB 0.726 33.219 32.500 -0.011 0.000 0.954 131 K HN 0.322 nan 8.250 nan 0.000 0.474 132 P HA -0.039 nan 4.420 nan 0.000 0.265 132 P C 0.576 177.871 177.300 -0.008 0.000 1.187 132 P CA 1.144 64.238 63.100 -0.009 0.000 0.766 132 P CB 0.710 32.405 31.700 -0.008 0.000 0.820 133 G N 1.409 110.205 108.800 -0.007 0.000 2.258 133 G HA2 -0.231 3.733 3.960 0.006 0.000 0.233 133 G HA3 -0.231 3.733 3.960 0.006 0.000 0.233 133 G C 0.341 175.236 174.900 -0.009 0.000 1.006 133 G CA 0.113 45.209 45.100 -0.005 0.000 0.620 133 G HN 0.621 nan 8.290 nan 0.000 0.511 134 T N 2.511 117.057 114.554 -0.013 0.000 2.933 134 T HA 0.407 4.760 4.350 0.006 0.000 0.306 134 T C 0.521 175.207 174.700 -0.022 0.000 1.045 134 T CA 0.555 62.644 62.100 -0.018 0.000 1.143 134 T CB 0.855 69.709 68.868 -0.023 0.000 1.003 134 T HN 0.252 nan 8.240 nan 0.000 0.540 135 M N 2.771 122.358 119.600 -0.021 0.000 2.216 135 M HA 0.375 4.859 4.480 0.006 0.000 0.356 135 M C -0.502 175.777 176.300 -0.034 0.000 1.205 135 M CA -0.176 55.110 55.300 -0.023 0.000 1.122 135 M CB 0.244 32.836 32.600 -0.014 0.000 1.571 135 M HN 0.737 nan 8.290 nan 0.000 0.464 136 c N 2.156 120.726 118.600 -0.049 0.000 2.994 136 c HA 0.774 5.348 4.570 0.006 0.000 0.304 136 c C -0.905 173.146 174.090 -0.065 0.000 1.273 136 c CA -0.934 55.352 56.329 -0.071 0.000 1.537 136 c CB 2.421 44.854 42.510 -0.128 0.000 2.001 136 c HN 0.755 nan 8.230 nan 0.000 0.471 137 Q N 0.523 120.287 119.800 -0.059 0.000 2.377 137 Q HA 0.816 5.159 4.340 0.006 0.000 0.271 137 Q C -1.023 174.951 176.000 -0.043 0.000 1.077 137 Q CA -0.513 55.266 55.803 -0.039 0.000 0.820 137 Q CB 2.182 30.914 28.738 -0.010 0.000 1.347 137 Q HN 0.552 nan 8.270 nan 0.000 0.444 138 V N 0.392 120.294 119.914 -0.020 0.000 2.686 138 V HA 0.940 5.064 4.120 0.006 0.000 0.306 138 V C -1.554 174.543 176.094 0.005 0.000 1.065 138 V CA -0.553 61.758 62.300 0.018 0.000 0.894 138 V CB 1.693 33.567 31.823 0.086 0.000 1.004 138 V HN 0.907 nan 8.190 nan 0.000 0.424 139 A N 4.241 127.051 122.820 -0.017 0.000 2.330 139 A HA 1.077 5.401 4.320 0.006 0.000 0.329 139 A C 0.165 177.658 177.584 -0.152 0.000 1.135 139 A CA 0.029 51.995 52.037 -0.119 0.000 0.817 139 A CB 1.764 20.652 19.000 -0.187 0.000 1.269 139 A HN 2.119 nan 8.150 nan 0.000 0.469 140 G N -1.190 107.434 108.800 -0.293 0.000 2.356 140 G HA2 0.415 4.378 3.960 0.006 0.000 0.294 140 G HA3 0.415 4.378 3.960 0.006 0.000 0.294 140 G C -0.708 174.013 174.900 -0.298 0.000 1.423 140 G CA -0.521 44.443 45.100 -0.226 0.000 0.806 140 G HN 0.691 nan 8.290 nan 0.000 0.527 141 W N 0.806 122.117 121.300 0.018 0.000 3.005 141 W HA 0.340 5.004 4.660 0.006 0.000 0.374 141 W C 1.155 177.745 176.519 0.118 0.000 1.076 141 W CA -0.046 57.319 57.345 0.033 0.000 1.794 141 W CB 0.992 30.437 29.460 -0.025 0.000 1.113 141 W HN 0.814 nan 8.180 nan 0.000 0.584 142 G N 1.181 110.149 108.800 0.280 0.000 2.683 142 G HA2 0.149 4.113 3.960 0.006 0.000 0.260 142 G HA3 0.149 4.113 3.960 0.006 0.000 0.260 142 G C 0.137 175.174 174.900 0.228 0.000 1.238 142 G CA -0.594 44.666 45.100 0.268 0.000 0.934 142 G HN -0.019 nan 8.290 nan 0.000 0.534 143 R N -1.014 119.610 120.500 0.206 0.000 2.478 143 R HA -0.008 4.336 4.340 0.006 0.000 0.281 143 R C 1.553 177.925 176.300 0.121 0.000 0.939 143 R CA 1.060 57.250 56.100 0.150 0.000 1.120 143 R CB 0.259 30.632 30.300 0.123 0.000 0.885 143 R HN 0.682 nan 8.270 nan 0.000 0.415 144 T N -0.865 113.759 114.554 0.118 0.000 3.069 144 T HA 0.071 4.425 4.350 0.006 0.000 0.252 144 T C 0.416 175.204 174.700 0.148 0.000 1.053 144 T CA 0.019 62.182 62.100 0.106 0.000 0.964 144 T CB 0.069 68.990 68.868 0.088 0.000 1.005 144 T HN 0.587 nan 8.240 nan 0.000 0.532 145 H N 0.231 119.321 119.070 0.033 0.000 3.008 145 H HA 0.431 4.991 4.556 0.006 0.000 0.354 145 H C -0.878 174.466 175.328 0.028 0.000 1.252 145 H CA -0.719 55.344 56.048 0.024 0.000 1.117 145 H CB 1.921 31.690 29.762 0.013 0.000 1.857 145 H HN -0.015 nan 8.280 nan 0.000 0.547 149 A N 0.798 123.633 122.820 0.025 0.000 6.069 149 A HA 0.173 4.497 4.320 0.006 0.000 0.278 149 A C 0.701 178.237 177.584 -0.079 0.000 2.017 149 A CA 0.921 52.934 52.037 -0.040 0.000 0.717 149 A CB -2.275 16.703 19.000 -0.036 0.000 1.159 149 A HN 2.183 nan 8.150 nan 0.000 0.378 150 S N -2.381 113.220 115.700 -0.165 0.000 2.998 150 S HA 0.680 5.154 4.470 0.006 0.000 0.307 150 S C -0.370 174.152 174.600 -0.130 0.000 1.063 150 S CA 0.144 58.166 58.200 -0.297 0.000 0.895 150 S CB 0.114 62.840 63.200 -0.791 0.000 1.362 150 S HN 1.597 nan 8.310 nan 0.000 0.657 151 W N 1.464 122.803 121.300 0.064 0.000 2.089 151 W HA 0.562 5.226 4.660 0.007 0.000 0.355 151 W C 0.496 177.067 176.519 0.087 0.000 1.305 151 W CA -0.473 56.925 57.345 0.088 0.000 1.281 151 W CB -0.314 29.204 29.460 0.098 0.000 1.183 151 W HN 0.394 nan 8.180 nan 0.000 0.604 152 S N 0.275 116.200 115.700 0.375 0.000 2.537 152 S HA 0.024 4.498 4.470 0.006 0.000 0.275 152 S C 0.658 175.460 174.600 0.337 0.000 1.272 152 S CA -0.194 58.157 58.200 0.251 0.000 1.050 152 S CB 0.902 64.198 63.200 0.161 0.000 0.961 152 S HN 0.583 nan 8.310 nan 0.000 0.496 153 D N 2.630 123.166 120.400 0.227 0.000 2.219 153 D HA -0.015 4.628 4.640 0.006 0.000 0.205 153 D C 0.722 177.139 176.300 0.196 0.000 0.970 153 D CA 1.183 55.311 54.000 0.214 0.000 0.851 153 D CB 0.194 41.069 40.800 0.126 0.000 0.943 153 D HN 0.674 nan 8.370 nan 0.000 0.488 154 T N -1.421 113.184 114.554 0.086 0.000 2.918 154 T HA 0.418 4.771 4.350 0.006 0.000 0.286 154 T C -0.216 174.304 174.700 -0.300 0.000 1.026 154 T CA -1.105 60.892 62.100 -0.171 0.000 1.031 154 T CB 1.740 70.392 68.868 -0.361 0.000 1.046 154 T HN 0.018 nan 8.240 nan 0.000 0.479 155 L N 2.281 123.125 121.223 -0.632 0.000 2.462 155 L HA 0.398 4.742 4.340 0.006 0.000 0.272 155 L C 0.237 176.835 176.870 -0.453 0.000 1.166 155 L CA 0.428 54.704 54.840 -0.940 0.000 0.880 155 L CB -0.174 41.323 42.059 -0.937 0.000 1.142 155 L HN 0.677 nan 8.230 nan 0.000 0.473 156 R N 3.686 123.952 120.500 -0.389 0.000 2.902 156 R HA 0.685 5.029 4.340 0.006 0.000 0.258 156 R C -1.046 175.150 176.300 -0.174 0.000 1.071 156 R CA -0.925 55.059 56.100 -0.193 0.000 1.024 156 R CB 1.699 31.933 30.300 -0.110 0.000 1.184 156 R HN 0.648 nan 8.270 nan 0.000 0.492 157 E N 0.629 120.772 120.200 -0.096 0.000 2.343 157 E HA 0.422 4.776 4.350 0.006 0.000 0.278 157 E C -1.948 174.633 176.600 -0.031 0.000 0.910 157 E CA -0.713 55.646 56.400 -0.068 0.000 0.757 157 E CB 2.838 32.498 29.700 -0.066 0.000 1.218 157 E HN 0.207 nan 8.360 nan 0.000 0.435 158 V N 2.623 122.528 119.914 -0.015 0.000 2.876 158 V HA 0.442 4.566 4.120 0.006 0.000 0.312 158 V C -1.170 174.922 176.094 -0.003 0.000 1.085 158 V CA -0.504 61.795 62.300 -0.001 0.000 0.945 158 V CB 2.021 33.853 31.823 0.015 0.000 1.017 158 V HN 0.807 nan 8.190 nan 0.000 0.428 159 E N 5.052 125.250 120.200 -0.002 0.000 2.191 159 E HA 0.694 5.048 4.350 0.006 0.000 0.278 159 E C -0.895 175.702 176.600 -0.004 0.000 0.972 159 E CA -0.583 55.812 56.400 -0.009 0.000 0.804 159 E CB 1.469 31.165 29.700 -0.007 0.000 1.110 159 E HN 0.690 nan 8.360 nan 0.000 0.394 160 I N -0.186 120.374 120.570 -0.017 0.000 3.074 160 I HA 0.558 4.732 4.170 0.006 0.000 0.310 160 I C -0.782 175.322 176.117 -0.022 0.000 1.153 160 I CA -0.991 60.303 61.300 -0.010 0.000 0.993 160 I CB 2.437 40.432 38.000 -0.007 0.000 1.237 160 I HN 0.258 nan 8.210 nan 0.000 0.443 161 T N 3.858 118.407 114.554 -0.007 0.000 2.823 161 T HA 0.521 4.875 4.350 0.006 0.000 0.279 161 T C -0.179 174.515 174.700 -0.011 0.000 0.998 161 T CA -0.343 61.750 62.100 -0.010 0.000 0.994 161 T CB 1.584 70.453 68.868 0.002 0.000 0.960 161 T HN 0.641 nan 8.240 nan 0.000 0.448 162 I N 2.793 123.349 120.570 -0.023 0.000 2.556 162 I HA 0.308 4.482 4.170 0.006 0.000 0.284 162 I C -0.524 175.591 176.117 -0.003 0.000 1.114 162 I CA -0.044 61.247 61.300 -0.015 0.000 1.418 162 I CB 0.119 38.103 38.000 -0.028 0.000 1.394 162 I HN 0.389 nan 8.210 nan 0.000 0.552 163 I N 5.849 126.423 120.570 0.006 0.000 2.365 163 I HA 0.169 4.343 4.170 0.006 0.000 0.291 163 I C 0.180 176.286 176.117 -0.019 0.000 1.004 163 I CA -0.192 61.104 61.300 -0.007 0.000 1.311 163 I CB 0.717 38.713 38.000 -0.006 0.000 1.401 163 I HN 0.755 nan 8.210 nan 0.000 0.491 164 D N 5.025 125.409 120.400 -0.028 0.000 2.586 164 D HA -0.109 4.535 4.640 0.006 0.000 0.234 164 D C 1.536 177.817 176.300 -0.031 0.000 1.132 164 D CA 0.339 54.324 54.000 -0.025 0.000 0.860 164 D CB 0.824 41.611 40.800 -0.021 0.000 1.159 164 D HN 0.497 nan 8.370 nan 0.000 0.490 165 R N 3.231 123.722 120.500 -0.015 0.000 2.119 165 R HA -0.248 4.096 4.340 0.006 0.000 0.246 165 R C 1.466 177.764 176.300 -0.003 0.000 1.146 165 R CA 1.816 57.910 56.100 -0.009 0.000 0.962 165 R CB 0.070 30.365 30.300 -0.008 0.000 0.863 165 R HN 0.513 nan 8.270 nan 0.000 0.442 166 K N -0.524 119.878 120.400 0.004 0.000 2.148 166 K HA -0.061 4.263 4.320 0.006 0.000 0.204 166 K C 1.974 178.586 176.600 0.020 0.000 1.050 166 K CA 1.264 57.569 56.287 0.030 0.000 0.942 166 K CB 0.104 32.626 32.500 0.036 0.000 0.724 166 K HN 0.055 nan 8.250 nan 0.000 0.446 167 V N 0.855 120.742 119.914 -0.044 0.000 2.358 167 V HA -0.271 3.852 4.120 0.006 0.000 0.246 167 V C 2.349 178.263 176.094 -0.301 0.000 1.047 167 V CA 1.318 63.529 62.300 -0.148 0.000 1.035 167 V CB -0.312 31.401 31.823 -0.185 0.000 0.658 167 V HN 0.483 nan 8.190 nan 0.000 0.452 168 c N 0.770 119.257 118.600 -0.189 0.000 2.411 168 c HA -0.107 4.467 4.570 0.006 0.000 0.279 168 c C 1.905 176.098 174.090 0.173 0.000 1.288 168 c CA 0.796 57.095 56.329 -0.049 0.000 1.764 168 c CB -1.520 41.021 42.510 0.053 0.000 1.974 168 c HN 0.570 nan 8.230 nan 0.000 0.498 169 N N 1.881 120.666 118.700 0.141 0.000 2.802 169 N HA 0.029 4.772 4.740 0.006 0.000 0.288 169 N C 0.207 175.930 175.510 0.355 0.000 1.268 169 N CA 0.032 53.223 53.050 0.235 0.000 1.035 169 N CB -0.493 38.072 38.487 0.129 0.000 1.353 169 N HN 0.503 nan 8.380 nan 0.000 0.522 170 N N 0.499 119.235 118.700 0.061 0.000 2.048 170 N HA -0.248 4.496 4.740 0.006 0.000 0.229 170 N C 0.193 175.465 175.510 -0.396 0.000 1.384 170 N CA 1.492 54.474 53.050 -0.113 0.000 0.812 170 N CB -0.325 38.088 38.487 -0.124 0.000 1.303 170 N HN 0.642 nan 8.380 nan 0.000 0.639 171 H N -2.351 116.707 119.070 -0.020 0.000 4.854 171 H HA 0.266 4.826 4.556 0.006 0.000 0.255 171 H C 0.756 175.990 175.328 -0.157 0.000 1.334 171 H CA -0.258 55.725 56.048 -0.108 0.000 0.630 171 H CB -0.541 29.208 29.762 -0.022 0.000 1.417 171 H HN -0.098 nan 8.280 nan 0.000 0.481 172 Y N 0.849 121.308 120.300 0.265 0.000 2.395 172 Y HA -0.027 4.527 4.550 0.007 0.000 0.293 172 Y C 0.821 176.842 175.900 0.203 0.000 1.123 172 Y CA 1.152 59.371 58.100 0.199 0.000 1.227 172 Y CB -0.170 38.406 38.460 0.194 0.000 1.012 172 Y HN 0.501 nan 8.280 nan 0.000 0.552 173 N N 0.435 119.360 118.700 0.375 0.000 2.725 173 N HA -0.290 4.454 4.740 0.006 0.000 0.251 173 N C -1.217 174.586 175.510 0.488 0.000 1.031 173 N CA 0.167 53.434 53.050 0.361 0.000 0.720 173 N CB -1.429 37.168 38.487 0.183 0.000 0.930 173 N HN 0.390 nan 8.380 nan 0.000 0.543 174 F N -2.906 117.124 119.950 0.134 0.000 2.062 174 F HA -0.265 4.266 4.527 0.007 0.000 0.408 174 F C -0.179 175.669 175.800 0.080 0.000 1.169 174 F CA 0.185 58.241 58.000 0.093 0.000 1.332 174 F CB -0.651 38.386 39.000 0.060 0.000 2.100 174 F HN -0.093 nan 8.300 nan 0.000 0.732 175 V N 5.506 125.343 119.914 -0.128 0.000 2.808 175 V HA 0.491 4.615 4.120 0.006 0.000 0.308 175 V C -0.215 175.784 176.094 -0.159 0.000 1.099 175 V CA -0.886 61.238 62.300 -0.293 0.000 0.920 175 V CB 2.422 34.019 31.823 -0.376 0.000 1.014 175 V HN 0.413 nan 8.190 nan 0.000 0.425 176 I N 4.082 124.556 120.570 -0.160 0.000 2.307 176 I HA 0.483 4.657 4.170 0.006 0.000 0.287 176 I C 0.902 176.968 176.117 -0.084 0.000 1.054 176 I CA 0.306 61.559 61.300 -0.079 0.000 1.218 176 I CB 0.714 38.684 38.000 -0.051 0.000 1.398 176 I HN 0.737 nan 8.210 nan 0.000 0.475 177 G N 5.016 113.784 108.800 -0.053 0.000 2.532 177 G HA2 0.474 4.438 3.960 0.006 0.000 0.291 177 G HA3 0.474 4.438 3.960 0.006 0.000 0.291 177 G C 0.750 175.638 174.900 -0.021 0.000 1.349 177 G CA -0.603 44.469 45.100 -0.046 0.000 1.038 177 G HN 0.526 nan 8.290 nan 0.000 0.518 178 M N 0.200 119.789 119.600 -0.019 0.000 2.549 178 M HA 0.022 4.506 4.480 0.006 0.000 0.260 178 M C 0.952 177.247 176.300 -0.010 0.000 1.076 178 M CA 0.668 55.959 55.300 -0.016 0.000 1.090 178 M CB 0.041 32.627 32.600 -0.023 0.000 1.418 178 M HN 0.280 nan 8.290 nan 0.000 0.486 179 N N 0.253 118.960 118.700 0.011 0.000 2.321 179 N HA 0.306 5.050 4.740 0.006 0.000 0.242 179 N C -0.713 174.855 175.510 0.097 0.000 1.141 179 N CA 0.281 53.360 53.050 0.048 0.000 0.864 179 N CB 0.578 39.099 38.487 0.057 0.000 1.100 179 N HN 0.326 nan 8.380 nan 0.000 0.510 180 M N 0.272 119.903 119.600 0.052 0.000 2.501 180 M HA 0.380 4.863 4.480 0.006 0.000 0.293 180 M C -0.590 175.725 176.300 0.025 0.000 1.192 180 M CA -1.000 54.325 55.300 0.042 0.000 0.886 180 M CB 3.173 35.784 32.600 0.018 0.000 1.710 180 M HN -0.201 nan 8.290 nan 0.000 0.457 181 V N -1.412 118.529 119.914 0.046 0.000 2.919 181 V HA 0.752 4.876 4.120 0.006 0.000 0.316 181 V C -0.835 175.307 176.094 0.081 0.000 1.077 181 V CA -0.761 61.567 62.300 0.046 0.000 0.977 181 V CB 1.705 33.549 31.823 0.036 0.000 1.039 181 V HN 0.985 nan 8.190 nan 0.000 0.441 182 c N 2.823 121.463 118.600 0.066 0.000 2.376 182 c HA 0.970 5.544 4.570 0.006 0.000 0.335 182 c C 0.477 174.634 174.090 0.112 0.000 1.229 182 c CA 0.277 56.669 56.329 0.105 0.000 1.867 182 c CB 0.462 43.022 42.510 0.084 0.000 2.319 182 c HN 1.391 nan 8.230 nan 0.000 0.515 183 A N 2.515 125.443 122.820 0.180 0.000 2.456 183 A HA 0.745 5.069 4.320 0.006 0.000 0.288 183 A C -0.348 177.322 177.584 0.143 0.000 1.042 183 A CA -0.276 51.821 52.037 0.100 0.000 0.738 183 A CB 0.998 19.966 19.000 -0.053 0.000 1.266 183 A HN 1.026 nan 8.150 nan 0.000 0.407 184 S N 2.847 118.581 115.700 0.058 0.000 2.593 184 S HA 0.564 5.038 4.470 0.006 0.000 0.297 184 S C 1.205 175.839 174.600 0.056 0.000 1.112 184 S CA -0.423 57.805 58.200 0.046 0.000 1.043 184 S CB 1.300 64.521 63.200 0.034 0.000 1.054 184 S HN 1.599 nan 8.310 nan 0.000 0.516 185 L N 0.128 121.381 121.223 0.051 0.000 2.131 185 L HA 0.060 4.403 4.340 0.006 0.000 0.210 185 L C 1.957 178.854 176.870 0.046 0.000 1.092 185 L CA 1.800 56.678 54.840 0.062 0.000 0.759 185 L CB -0.827 41.263 42.059 0.053 0.000 0.903 185 L HN 0.868 nan 8.230 nan 0.000 0.435 186 R N 0.626 121.145 120.500 0.032 0.000 2.276 186 R HA 0.221 4.564 4.340 0.006 0.000 0.196 186 R C 0.321 176.630 176.300 0.016 0.000 0.961 186 R CA 0.654 56.767 56.100 0.020 0.000 1.024 186 R CB 0.018 30.329 30.300 0.017 0.000 0.940 186 R HN 0.661 nan 8.270 nan 0.000 0.480 187 G N 1.456 110.270 108.800 0.024 0.000 3.295 187 G HA2 -0.227 3.737 3.960 0.006 0.000 0.686 187 G HA3 -0.227 3.737 3.960 0.006 0.000 0.686 187 G C -1.208 173.703 174.900 0.019 0.000 0.958 187 G CA -0.108 45.004 45.100 0.019 0.000 0.787 187 G HN 0.441 nan 8.290 nan 0.000 0.523 188 R N 0.615 121.134 120.500 0.032 0.000 1.077 188 R HA 0.092 4.435 4.340 0.006 0.000 0.427 188 R C -1.035 175.301 176.300 0.059 0.000 1.320 188 R CA 0.637 56.760 56.100 0.039 0.000 0.824 188 R CB -0.745 29.575 30.300 0.033 0.000 2.809 188 R HN 1.165 nan 8.270 nan 0.000 0.514 189 D N 0.147 120.588 120.400 0.069 0.000 2.742 189 D HA 0.264 4.908 4.640 0.006 0.000 0.262 189 D C -0.643 175.722 176.300 0.108 0.000 1.240 189 D CA 0.282 54.343 54.000 0.101 0.000 0.752 189 D CB 1.439 42.286 40.800 0.079 0.000 1.290 189 D HN 0.344 nan 8.370 nan 0.000 0.420 190 S N -0.241 115.547 115.700 0.148 0.000 2.661 190 S HA 0.749 5.222 4.470 0.006 0.000 0.265 190 S C 0.253 174.904 174.600 0.084 0.000 1.225 190 S CA -0.350 57.923 58.200 0.122 0.000 0.986 190 S CB 1.393 64.685 63.200 0.153 0.000 1.008 190 S HN 0.735 nan 8.310 nan 0.000 0.565 191 c N -0.322 118.331 118.600 0.089 0.000 3.251 191 c HA 0.497 5.071 4.570 0.006 0.000 0.376 191 c C -1.394 172.765 174.090 0.116 0.000 1.791 191 c CA -0.816 55.566 56.329 0.089 0.000 1.163 191 c CB 0.129 42.689 42.510 0.083 0.000 2.128 191 c HN 1.013 nan 8.230 nan 0.000 0.429 192 N N 0.958 119.733 118.700 0.125 0.000 2.357 192 N HA 0.398 5.142 4.740 0.006 0.000 0.257 192 N C 0.873 176.499 175.510 0.194 0.000 1.250 192 N CA 1.678 54.822 53.050 0.157 0.000 0.862 192 N CB 0.151 38.732 38.487 0.156 0.000 1.066 192 N HN 1.409 nan 8.380 nan 0.000 0.468 193 G N 1.534 110.450 108.800 0.194 0.000 2.213 193 G HA2 -0.250 3.713 3.960 0.006 0.000 0.236 193 G HA3 -0.250 3.713 3.960 0.006 0.000 0.236 193 G C 0.448 175.449 174.900 0.168 0.000 0.991 193 G CA 0.084 45.294 45.100 0.184 0.000 0.629 193 G HN 0.573 nan 8.290 nan 0.000 0.517 194 D N 1.139 121.636 120.400 0.161 0.000 2.349 194 D HA 0.169 4.813 4.640 0.006 0.000 0.215 194 D C 1.264 177.644 176.300 0.133 0.000 1.016 194 D CA 0.691 54.779 54.000 0.148 0.000 0.870 194 D CB 0.107 40.985 40.800 0.131 0.000 0.917 194 D HN 0.381 nan 8.370 nan 0.000 0.524 195 S N -0.204 115.575 115.700 0.132 0.000 2.573 195 S HA 0.277 4.751 4.470 0.006 0.000 0.297 195 S C 1.606 176.232 174.600 0.044 0.000 1.280 195 S CA 0.762 59.023 58.200 0.102 0.000 1.061 195 S CB 0.929 64.192 63.200 0.104 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.194 111.025 108.800 0.052 0.000 2.258 196 G HA2 -0.280 3.683 3.960 0.006 0.000 0.233 196 G HA3 -0.280 3.683 3.960 0.006 0.000 0.233 196 G C 0.339 175.317 174.900 0.130 0.000 1.006 196 G CA 0.162 45.302 45.100 0.066 0.000 0.620 196 G HN 0.972 nan 8.290 nan 0.000 0.511 197 S N 3.286 119.074 115.700 0.147 0.000 2.549 197 S HA 0.500 4.974 4.470 0.006 0.000 0.283 197 S C -1.776 172.933 174.600 0.182 0.000 1.320 197 S CA -0.337 57.955 58.200 0.154 0.000 1.058 197 S CB 0.886 64.173 63.200 0.145 0.000 0.882 197 S HN 0.355 nan 8.310 nan 0.000 0.498 198 P HA 0.112 nan 4.420 nan 0.000 0.271 198 P C -0.720 176.646 177.300 0.111 0.000 1.220 198 P CA -0.472 62.667 63.100 0.065 0.000 0.768 198 P CB 0.411 31.803 31.700 -0.513 0.000 0.848 199 L N 5.261 126.602 121.223 0.198 0.000 2.278 199 L HA 0.250 4.593 4.340 0.006 0.000 0.287 199 L C -0.605 176.304 176.870 0.065 0.000 1.072 199 L CA -0.144 54.704 54.840 0.014 0.000 0.819 199 L CB -0.064 41.886 42.059 -0.181 0.000 1.176 199 L HN 0.196 nan 8.230 nan 0.000 0.435 200 L N 5.533 126.752 121.223 -0.006 0.000 2.295 200 L HA 0.448 4.792 4.340 0.006 0.000 0.285 200 L C -0.842 176.015 176.870 -0.021 0.000 1.035 200 L CA -0.213 54.627 54.840 -0.001 0.000 0.806 200 L CB 1.197 43.242 42.059 -0.022 0.000 1.214 200 L HN 0.701 nan 8.230 nan 0.000 0.426 201 c N 2.956 121.551 118.600 -0.008 0.000 2.381 201 c HA 0.473 5.047 4.570 0.006 0.000 0.328 201 c C 0.180 174.264 174.090 -0.009 0.000 1.190 201 c CA -1.018 55.299 56.329 -0.021 0.000 1.369 201 c CB 0.898 43.389 42.510 -0.031 0.000 2.029 201 c HN 0.954 nan 8.230 nan 0.000 0.448 208 V N 1.954 121.877 119.914 0.015 0.000 2.495 208 V HA 0.461 4.585 4.120 0.006 0.000 0.298 208 V C -0.198 175.955 176.094 0.098 0.000 1.031 208 V CA -0.952 61.374 62.300 0.042 0.000 0.871 208 V CB 1.837 33.675 31.823 0.026 0.000 0.988 208 V HN 0.300 nan 8.190 nan 0.000 0.432 209 F N 4.417 124.313 119.950 -0.090 0.000 2.557 209 F HA 0.185 4.715 4.527 0.006 0.000 0.384 209 F C 1.131 176.896 175.800 -0.058 0.000 1.057 209 F CA 0.158 58.099 58.000 -0.098 0.000 1.169 209 F CB 0.374 39.309 39.000 -0.109 0.000 1.070 209 F HN 0.528 nan 8.300 nan 0.000 0.554 210 R N 3.331 123.938 120.500 0.180 0.000 2.412 210 R HA 0.358 4.702 4.340 0.006 0.000 0.212 210 R C 0.095 176.337 176.300 -0.096 0.000 0.878 210 R CA 0.407 56.477 56.100 -0.051 0.000 1.022 210 R CB 1.125 31.420 30.300 -0.009 0.000 1.265 210 R HN 0.750 nan 8.270 nan 0.000 0.620 211 G N -1.221 107.596 108.800 0.028 0.000 2.645 211 G HA2 0.495 4.459 3.960 0.006 0.000 0.292 211 G HA3 0.495 4.459 3.960 0.006 0.000 0.292 211 G C -1.790 173.270 174.900 0.268 0.000 1.415 211 G CA -0.423 44.726 45.100 0.082 0.000 0.785 211 G HN -0.078 nan 8.290 nan 0.000 0.483 212 V N 0.597 120.658 119.914 0.244 0.000 2.483 212 V HA 0.404 4.527 4.120 0.006 0.000 0.297 212 V C 0.260 176.497 176.094 0.239 0.000 1.027 212 V CA -0.736 61.720 62.300 0.261 0.000 0.855 212 V CB 1.520 33.431 31.823 0.145 0.000 0.995 212 V HN 0.838 nan 8.190 nan 0.000 0.424 213 T N 3.306 118.025 114.554 0.276 0.000 2.822 213 T HA 0.060 4.414 4.350 0.006 0.000 0.288 213 T C 0.990 175.678 174.700 -0.019 0.000 0.991 213 T CA 1.118 63.239 62.100 0.036 0.000 1.176 213 T CB 0.835 69.779 68.868 0.127 0.000 0.951 213 T HN 0.869 nan 8.240 nan 0.000 0.526 214 S N 2.600 118.202 115.700 -0.163 0.000 3.142 214 S HA 0.516 4.990 4.470 0.006 0.000 0.223 214 S C -0.130 174.557 174.600 0.146 0.000 0.939 214 S CA -0.360 57.891 58.200 0.084 0.000 0.826 214 S CB 0.216 63.498 63.200 0.136 0.000 0.823 214 S HN 0.685 nan 8.310 nan 0.000 0.612 215 F N -1.048 118.814 119.950 -0.146 0.000 2.711 215 F HA 0.871 5.402 4.527 0.006 0.000 0.313 215 F C -0.173 175.576 175.800 -0.085 0.000 1.141 215 F CA -0.364 57.565 58.000 -0.119 0.000 0.941 215 F CB 0.950 39.871 39.000 -0.131 0.000 1.349 215 F HN 0.342 nan 8.300 nan 0.000 0.464 216 G N 0.349 109.309 108.800 0.267 0.000 2.871 216 G HA2 0.554 4.518 3.960 0.006 0.000 0.282 216 G HA3 0.554 4.518 3.960 0.006 0.000 0.282 216 G C -2.108 173.030 174.900 0.398 0.000 1.212 216 G CA -1.128 44.148 45.100 0.294 0.000 0.812 216 G HN 0.788 nan 8.290 nan 0.000 0.547 217 L N 0.845 122.230 121.223 0.269 0.000 2.292 217 L HA 0.369 4.712 4.340 0.006 0.000 0.284 217 L C 0.909 177.843 176.870 0.108 0.000 1.065 217 L CA -0.442 54.507 54.840 0.183 0.000 0.806 217 L CB 1.873 43.985 42.059 0.089 0.000 1.175 217 L HN 0.825 nan 8.230 nan 0.000 0.431 218 E N 4.527 124.779 120.200 0.088 0.000 3.435 218 E HA -0.118 4.236 4.350 0.006 0.000 0.255 218 E C -0.466 176.157 176.600 0.039 0.000 1.445 218 E CA 0.585 57.020 56.400 0.058 0.000 1.460 218 E CB -0.405 29.321 29.700 0.044 0.000 1.283 218 E HN 0.502 nan 8.360 nan 0.000 0.423 219 K N -0.224 120.179 120.400 0.006 0.000 3.026 219 K HA -0.093 4.231 4.320 0.006 0.000 0.226 219 K C -0.720 175.880 176.600 0.000 0.000 1.289 219 K CA 0.279 56.560 56.287 -0.009 0.000 0.693 219 K CB -2.428 30.067 32.500 -0.008 0.000 2.081 219 K HN 0.311 nan 8.250 nan 0.000 0.563 220 c N 2.685 121.287 118.600 0.004 0.000 3.946 220 c HA 0.067 4.641 4.570 0.006 0.000 0.538 220 c C 0.485 174.574 174.090 -0.003 0.000 1.047 220 c CA 0.170 56.509 56.329 0.016 0.000 1.063 220 c CB -2.012 40.511 42.510 0.021 0.000 1.372 220 c HN 0.491 nan 8.230 nan 0.000 0.632 221 D N 0.028 120.420 120.400 -0.013 0.000 4.921 221 D HA -0.053 4.591 4.640 0.006 0.000 0.159 221 D C -2.237 174.044 176.300 -0.031 0.000 1.303 221 D CA -0.649 53.333 54.000 -0.030 0.000 1.663 221 D CB -0.117 40.657 40.800 -0.044 0.000 4.804 221 D HN -0.021 nan 8.370 nan 0.000 0.708 222 P HA -0.112 nan 4.420 nan 0.000 0.218 222 P C 1.456 178.702 177.300 -0.091 0.000 1.146 222 P CA 0.987 64.071 63.100 -0.026 0.000 0.813 222 P CB 0.111 31.789 31.700 -0.037 0.000 0.778 223 R N -0.291 120.101 120.500 -0.181 0.000 2.120 223 R HA -0.027 4.317 4.340 0.006 0.000 0.234 223 R C 0.953 177.065 176.300 -0.314 0.000 1.123 223 R CA 1.407 57.319 56.100 -0.313 0.000 0.975 223 R CB -0.515 29.635 30.300 -0.249 0.000 0.866 223 R HN 0.155 nan 8.270 nan 0.000 0.446 224 G N 2.149 110.823 108.800 -0.210 0.000 4.519 224 G HA2 0.285 4.249 3.960 0.006 0.000 0.336 224 G HA3 0.285 4.249 3.960 0.006 0.000 0.336 224 G C -2.694 172.245 174.900 0.065 0.000 1.491 224 G CA -1.003 43.949 45.100 -0.247 0.000 1.008 224 G HN 0.115 nan 8.290 nan 0.000 0.515 225 P HA 0.147 nan 4.420 nan 0.000 0.268 225 P C 0.919 178.338 177.300 0.199 0.000 1.205 225 P CA 0.189 63.398 63.100 0.183 0.000 0.771 225 P CB 1.230 33.046 31.700 0.194 0.000 0.858 226 G N 1.715 110.594 108.800 0.133 0.000 2.491 226 G HA2 0.315 4.279 3.960 0.006 0.000 0.238 226 G HA3 0.315 4.279 3.960 0.006 0.000 0.238 226 G C -0.438 174.320 174.900 -0.237 0.000 1.277 226 G CA -0.301 44.753 45.100 -0.076 0.000 0.851 226 G HN 0.367 nan 8.290 nan 0.000 0.573 227 V N 2.464 121.946 119.914 -0.719 0.000 2.435 227 V HA 0.402 4.526 4.120 0.006 0.000 0.290 227 V C -0.917 174.705 176.094 -0.787 0.000 1.030 227 V CA -0.642 61.201 62.300 -0.762 0.000 0.881 227 V CB 0.960 31.943 31.823 -1.400 0.000 0.983 227 V HN 0.608 nan 8.190 nan 0.000 0.445 228 Y N 3.709 123.890 120.300 -0.198 0.000 2.393 228 Y HA 0.560 5.113 4.550 0.006 0.000 0.341 228 Y C 0.185 176.054 175.900 -0.051 0.000 0.988 228 Y CA -1.315 56.735 58.100 -0.083 0.000 1.078 228 Y CB 1.493 39.933 38.460 -0.033 0.000 1.203 228 Y HN 0.357 nan 8.280 nan 0.000 0.453 229 I N 4.277 124.901 120.570 0.089 0.000 2.533 229 I HA 0.011 4.185 4.170 0.006 0.000 0.284 229 I C 0.261 176.421 176.117 0.070 0.000 1.109 229 I CA -0.129 61.207 61.300 0.060 0.000 1.412 229 I CB 0.138 38.121 38.000 -0.029 0.000 1.396 229 I HN 0.540 nan 8.210 nan 0.000 0.543 230 L N 6.968 128.249 121.223 0.096 0.000 2.410 230 L HA 0.156 4.499 4.340 0.006 0.000 0.273 230 L C 0.214 177.138 176.870 0.090 0.000 1.152 230 L CA -0.505 54.373 54.840 0.063 0.000 0.855 230 L CB 0.680 42.766 42.059 0.045 0.000 1.129 230 L HN 0.445 nan 8.230 nan 0.000 0.463 231 L N 5.338 126.535 121.223 -0.044 0.000 2.415 231 L HA 0.021 4.364 4.340 0.006 0.000 0.269 231 L C 1.171 178.006 176.870 -0.059 0.000 1.244 231 L CA -0.287 54.500 54.840 -0.089 0.000 1.113 231 L CB -0.199 41.675 42.059 -0.309 0.000 1.352 231 L HN 0.781 nan 8.230 nan 0.000 0.433 232 S N 1.479 117.163 115.700 -0.027 0.000 2.574 232 S HA 0.056 4.530 4.470 0.006 0.000 0.160 232 S C 1.481 176.024 174.600 -0.096 0.000 1.125 232 S CA 0.250 58.395 58.200 -0.091 0.000 1.836 232 S CB 0.014 63.116 63.200 -0.164 0.000 0.514 232 S HN 0.571 nan 8.310 nan 0.000 0.411 233 K N 0.653 120.987 120.400 -0.109 0.000 3.529 233 K HA -0.452 3.872 4.320 0.006 0.000 0.208 233 K C 1.652 178.247 176.600 -0.007 0.000 0.838 233 K CA 2.451 58.689 56.287 -0.081 0.000 0.807 233 K CB -1.563 30.840 32.500 -0.162 0.000 1.772 233 K HN 0.781 nan 8.250 nan 0.000 0.591 234 H N -0.242 118.798 119.070 -0.050 0.000 2.372 234 H HA 0.047 4.607 4.556 0.006 0.000 0.301 234 H C 2.200 177.526 175.328 -0.004 0.000 1.065 234 H CA 1.147 57.123 56.048 -0.119 0.000 1.364 234 H CB 0.027 29.660 29.762 -0.216 0.000 1.406 234 H HN 0.149 nan 8.280 nan 0.000 0.521 235 L N 0.640 121.905 121.223 0.070 0.000 1.989 235 L HA -0.237 4.106 4.340 0.006 0.000 0.211 235 L C 2.152 179.030 176.870 0.013 0.000 1.071 235 L CA 0.969 55.812 54.840 0.004 0.000 0.749 235 L CB -0.437 41.599 42.059 -0.039 0.000 0.890 235 L HN 0.351 nan 8.230 nan 0.000 0.431 236 N N -0.466 118.258 118.700 0.039 0.000 2.060 236 N HA -0.281 4.463 4.740 0.006 0.000 0.195 236 N C 1.433 176.992 175.510 0.082 0.000 1.028 236 N CA 1.783 54.860 53.050 0.046 0.000 0.861 236 N CB -0.639 37.888 38.487 0.066 0.000 1.029 236 N HN 0.490 nan 8.380 nan 0.000 0.428 237 W N 1.540 122.837 121.300 -0.004 0.000 2.388 237 W HA 0.057 4.718 4.660 0.001 0.000 0.294 237 W C 1.939 178.415 176.519 -0.071 0.000 1.212 237 W CA 0.745 58.105 57.345 0.025 0.000 1.271 237 W CB -0.341 29.218 29.460 0.166 0.000 1.126 237 W HN -0.023 nan 8.180 nan 0.000 0.535 238 I N 0.427 120.886 120.570 -0.184 0.000 2.163 238 I HA -0.333 3.841 4.170 0.006 0.000 0.240 238 I C 2.416 178.224 176.117 -0.515 0.000 1.081 238 I CA 1.668 62.684 61.300 -0.474 0.000 1.353 238 I CB -0.654 37.233 38.000 -0.188 0.000 1.054 238 I HN -0.080 nan 8.210 nan 0.000 0.407 239 I N -0.065 120.320 120.570 -0.308 0.000 2.163 239 I HA -0.364 3.810 4.170 0.006 0.000 0.243 239 I C 2.679 178.600 176.117 -0.327 0.000 1.085 239 I CA 1.633 62.767 61.300 -0.277 0.000 1.347 239 I CB -0.394 37.512 38.000 -0.158 0.000 1.044 239 I HN 0.309 nan 8.210 nan 0.000 0.408 240 M N 0.314 119.737 119.600 -0.295 0.000 2.080 240 M HA -0.215 4.269 4.480 0.006 0.000 0.260 240 M C 2.391 178.451 176.300 -0.400 0.000 1.068 240 M CA 2.106 57.247 55.300 -0.265 0.000 1.109 240 M CB -0.276 32.229 32.600 -0.158 0.000 1.342 240 M HN 0.244 nan 8.290 nan 0.000 0.405 241 T N 1.004 115.163 114.554 -0.657 0.000 2.746 241 T HA -0.099 4.254 4.350 0.006 0.000 0.267 241 T C 1.653 175.768 174.700 -0.975 0.000 1.039 241 T CA 1.340 62.922 62.100 -0.863 0.000 1.142 241 T CB -0.283 67.814 68.868 -1.286 0.000 0.866 241 T HN 0.325 nan 8.240 nan 0.000 0.444 242 I N 1.212 121.136 120.570 -1.078 0.000 2.054 242 I HA -0.058 4.116 4.170 0.006 0.000 0.231 242 I C 1.901 177.743 176.117 -0.458 0.000 1.052 242 I CA 1.033 61.671 61.300 -1.103 0.000 1.320 242 I CB -0.433 36.981 38.000 -0.977 0.000 1.063 242 I HN 0.135 nan 8.210 nan 0.000 0.393 243 K N 2.190 122.391 120.400 -0.331 0.000 2.095 243 K HA 0.475 4.799 4.320 0.006 0.000 0.258 243 K C 0.270 176.789 176.600 -0.134 0.000 1.120 243 K CA 0.562 56.749 56.287 -0.168 0.000 1.026 243 K CB -0.958 31.460 32.500 -0.136 0.000 1.256 243 K HN 0.761 nan 8.250 nan 0.000 0.360 244 G N 0.000 108.747 108.800 -0.088 0.000 5.446 244 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 244 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 244 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925