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 1rd7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 I N 3.053 123.684 120.570 0.100 0.000 2.460 2 I HA 0.731 4.902 4.170 0.000 0.000 0.298 2 I C -0.450 175.757 176.117 0.151 0.000 0.989 2 I CA -0.729 60.640 61.300 0.115 0.000 1.173 2 I CB 2.041 40.147 38.000 0.177 0.000 1.338 2 I HN 0.815 nan 8.210 nan 0.000 0.456 3 S N 5.662 121.440 115.700 0.130 0.000 2.556 3 S HA 0.717 5.187 4.470 0.000 0.000 0.271 3 S C -0.941 173.767 174.600 0.180 0.000 1.135 3 S CA -0.712 57.607 58.200 0.199 0.000 0.858 3 S CB 2.429 65.819 63.200 0.318 0.000 1.114 3 S HN 0.303 nan 8.310 nan 0.000 0.468 4 L N 1.994 123.367 121.223 0.249 0.000 2.334 4 L HA 0.702 5.042 4.340 0.000 0.000 0.276 4 L C -0.657 176.387 176.870 0.289 0.000 1.014 4 L CA -0.416 54.598 54.840 0.289 0.000 0.815 4 L CB 1.528 43.784 42.059 0.328 0.000 1.268 4 L HN 0.759 nan 8.230 nan 0.000 0.428 5 I N 2.041 122.792 120.570 0.301 0.000 2.582 5 I HA 0.894 5.064 4.170 0.000 0.000 0.292 5 I C -1.090 175.218 176.117 0.318 0.000 1.066 5 I CA -0.138 61.312 61.300 0.251 0.000 1.053 5 I CB 1.583 39.630 38.000 0.079 0.000 1.241 5 I HN 0.741 nan 8.210 nan 0.000 0.421 6 A N 5.120 128.032 122.820 0.153 0.000 2.601 6 A HA 0.897 5.218 4.320 0.000 0.000 0.291 6 A C -1.890 175.682 177.584 -0.020 0.000 1.075 6 A CA -0.296 51.789 52.037 0.081 0.000 0.671 6 A CB 1.387 20.196 19.000 -0.318 0.000 1.277 6 A HN 1.085 nan 8.150 nan 0.000 0.417 7 A N 0.483 123.300 122.820 -0.004 0.000 2.335 7 A HA 0.707 5.027 4.320 0.000 0.000 0.304 7 A C -1.558 175.955 177.584 -0.119 0.000 1.118 7 A CA -0.307 51.682 52.037 -0.080 0.000 0.757 7 A CB 0.497 19.484 19.000 -0.022 0.000 1.188 7 A HN 0.916 nan 8.150 nan 0.000 0.460 8 L N 2.086 123.170 121.223 -0.231 0.000 2.333 8 L HA 0.719 5.059 4.340 0.000 0.000 0.280 8 L C 0.785 177.575 176.870 -0.134 0.000 1.004 8 L CA -0.008 54.745 54.840 -0.144 0.000 0.820 8 L CB 1.315 43.273 42.059 -0.168 0.000 1.247 8 L HN 0.852 nan 8.230 nan 0.000 0.416 9 A N 2.943 125.725 122.820 -0.062 0.000 2.249 9 A HA 0.615 4.935 4.320 0.000 0.000 0.281 9 A C 0.052 177.649 177.584 0.020 0.000 1.127 9 A CA -0.557 51.431 52.037 -0.081 0.000 0.833 9 A CB 0.286 19.339 19.000 0.088 0.000 1.140 9 A HN 0.409 nan 8.150 nan 0.000 0.502 10 V N 1.473 121.408 119.914 0.035 0.000 2.843 10 V HA -0.028 4.092 4.120 0.000 0.000 0.305 10 V C 0.448 176.597 176.094 0.092 0.000 1.120 10 V CA 1.816 64.151 62.300 0.059 0.000 1.254 10 V CB -0.186 31.669 31.823 0.053 0.000 0.901 10 V HN 1.002 nan 8.190 nan 0.000 0.503 11 D N 3.070 123.529 120.400 0.098 0.000 2.945 11 D HA -0.201 4.439 4.640 0.000 0.000 0.225 11 D C 0.988 177.418 176.300 0.217 0.000 1.158 11 D CA 1.162 55.245 54.000 0.138 0.000 0.805 11 D CB -0.692 40.205 40.800 0.161 0.000 1.098 11 D HN 0.899 nan 8.370 nan 0.000 0.426 12 R N -3.435 117.174 120.500 0.182 0.000 3.936 12 R HA -0.209 4.131 4.340 0.000 0.000 0.366 12 R C 0.012 176.411 176.300 0.164 0.000 1.158 12 R CA 0.789 57.030 56.100 0.235 0.000 0.969 12 R CB -2.197 28.304 30.300 0.335 0.000 1.504 12 R HN 0.226 nan 8.270 nan 0.000 0.538 13 V N 2.737 122.687 119.914 0.061 0.000 2.529 13 V HA 0.022 4.142 4.120 0.000 0.000 0.292 13 V C 1.822 177.936 176.094 0.034 0.000 1.028 13 V CA 1.227 63.465 62.300 -0.104 0.000 1.074 13 V CB 0.942 32.745 31.823 -0.034 0.000 0.958 13 V HN 0.382 nan 8.190 nan 0.000 0.481 14 I N 2.260 122.840 120.570 0.017 0.000 4.526 14 I HA 0.623 4.793 4.170 0.000 0.000 0.330 14 I C 0.599 176.790 176.117 0.124 0.000 1.323 14 I CA 0.208 61.593 61.300 0.142 0.000 1.218 14 I CB 0.946 39.094 38.000 0.247 0.000 1.233 14 I HN 0.617 nan 8.210 nan 0.000 0.430 15 G N 1.578 110.397 108.800 0.031 0.000 2.692 15 G HA2 0.713 4.673 3.960 0.000 0.000 0.291 15 G HA3 0.713 4.673 3.960 0.000 0.000 0.291 15 G C -1.422 173.454 174.900 -0.040 0.000 1.423 15 G CA -0.706 44.399 45.100 0.008 0.000 0.843 15 G HN 0.072 nan 8.290 nan 0.000 0.486 16 M N -0.557 119.010 119.600 -0.056 0.000 2.716 16 M HA 0.310 4.790 4.480 0.000 0.000 0.278 16 M C 1.014 177.284 176.300 -0.051 0.000 1.281 16 M CA -0.825 54.439 55.300 -0.060 0.000 0.814 16 M CB 2.494 35.037 32.600 -0.095 0.000 1.719 16 M HN 0.775 nan 8.290 nan 0.000 0.457 17 E N 0.472 120.648 120.200 -0.040 0.000 2.046 17 E HA -0.017 4.334 4.350 0.000 0.000 0.190 17 E C 0.071 176.643 176.600 -0.046 0.000 0.982 17 E CA 0.870 57.250 56.400 -0.033 0.000 0.800 17 E CB -0.111 29.577 29.700 -0.020 0.000 0.756 17 E HN 0.457 nan 8.360 nan 0.000 0.449 18 N N 1.086 119.750 118.700 -0.060 0.000 2.405 18 N HA 0.312 5.052 4.740 0.000 0.000 0.269 18 N C -0.416 175.024 175.510 -0.118 0.000 1.249 18 N CA -0.054 52.950 53.050 -0.076 0.000 0.974 18 N CB 0.493 38.937 38.487 -0.072 0.000 1.204 18 N HN 0.215 nan 8.380 nan 0.000 0.565 19 A N 0.947 123.688 122.820 -0.131 0.000 2.540 19 A HA 0.122 4.442 4.320 0.000 0.000 0.239 19 A C 0.584 177.985 177.584 -0.305 0.000 1.061 19 A CA -0.076 51.850 52.037 -0.186 0.000 0.758 19 A CB -0.269 18.644 19.000 -0.146 0.000 0.991 19 A HN 0.465 nan 8.150 nan 0.000 0.502 20 M N 4.421 123.740 119.600 -0.469 0.000 2.239 20 M HA 0.150 4.630 4.480 0.000 0.000 0.348 20 M C -1.479 174.359 176.300 -0.769 0.000 1.239 20 M CA -2.197 52.573 55.300 -0.882 0.000 1.114 20 M CB -0.205 31.434 32.600 -1.602 0.000 1.641 20 M HN 0.462 nan 8.290 nan 0.000 0.453 21 P HA -0.007 nan 4.420 nan 0.000 0.252 21 P C -0.965 176.295 177.300 -0.066 0.000 1.265 21 P CA 0.574 63.525 63.100 -0.247 0.000 0.775 21 P CB -0.389 31.269 31.700 -0.069 0.000 1.128 22 W N -1.092 120.209 121.300 0.001 0.000 2.820 22 W HA 0.658 5.318 4.660 0.000 0.000 0.350 22 W C -0.750 175.788 176.519 0.031 0.000 1.116 22 W CA -1.416 55.962 57.345 0.054 0.000 1.146 22 W CB -0.071 29.252 29.460 -0.227 0.000 1.433 22 W HN -0.356 nan 8.180 nan 0.000 0.561 23 N N 1.767 120.719 118.700 0.420 0.000 2.531 23 N HA 0.361 5.101 4.740 0.000 0.000 0.268 23 N C -1.550 174.074 175.510 0.189 0.000 1.023 23 N CA -0.440 52.756 53.050 0.242 0.000 0.896 23 N CB 0.891 39.460 38.487 0.137 0.000 1.233 23 N HN 0.705 nan 8.380 nan 0.000 0.512 24 L N 5.432 126.733 121.223 0.132 0.000 2.732 24 L HA 0.372 4.712 4.340 0.000 0.000 0.246 24 L C -1.354 175.482 176.870 -0.057 0.000 1.407 24 L CA -1.425 53.389 54.840 -0.044 0.000 0.861 24 L CB 1.372 43.303 42.059 -0.214 0.000 1.161 24 L HN 0.269 nan 8.230 nan 0.000 0.510 25 P HA -0.292 nan 4.420 nan 0.000 0.218 25 P C 1.525 178.835 177.300 0.017 0.000 1.152 25 P CA 1.781 64.891 63.100 0.016 0.000 0.857 25 P CB 0.378 32.097 31.700 0.032 0.000 0.787 26 A N -0.170 122.632 122.820 -0.031 0.000 1.930 26 A HA -0.212 4.108 4.320 0.000 0.000 0.217 26 A C 2.216 179.867 177.584 0.111 0.000 1.175 26 A CA 2.091 54.145 52.037 0.029 0.000 0.627 26 A CB -1.544 17.476 19.000 0.032 0.000 0.815 26 A HN 0.203 nan 8.150 nan 0.000 0.443 27 D N -0.212 120.179 120.400 -0.015 0.000 2.144 27 D HA -0.111 4.529 4.640 0.000 0.000 0.200 27 D C 1.788 178.245 176.300 0.261 0.000 0.978 27 D CA 1.026 55.147 54.000 0.202 0.000 0.833 27 D CB -0.209 40.595 40.800 0.006 0.000 0.961 27 D HN 0.402 nan 8.370 nan 0.000 0.470 28 L N -0.050 121.253 121.223 0.134 0.000 2.083 28 L HA -0.130 4.210 4.340 0.000 0.000 0.209 28 L C 2.541 179.528 176.870 0.194 0.000 1.083 28 L CA 1.092 56.015 54.840 0.138 0.000 0.752 28 L CB -0.497 41.595 42.059 0.055 0.000 0.899 28 L HN 0.124 nan 8.230 nan 0.000 0.433 29 A N -0.061 122.849 122.820 0.150 0.000 1.877 29 A HA -0.276 4.044 4.320 0.000 0.000 0.216 29 A C 2.156 179.805 177.584 0.108 0.000 1.186 29 A CA 1.526 53.632 52.037 0.115 0.000 0.620 29 A CB -1.132 17.931 19.000 0.105 0.000 0.822 29 A HN 0.713 nan 8.150 nan 0.000 0.443 30 W N 0.035 121.270 121.300 -0.109 0.000 2.342 30 W HA -0.263 4.397 4.660 0.000 0.000 0.297 30 W C 1.819 178.225 176.519 -0.190 0.000 1.213 30 W CA 1.922 59.089 57.345 -0.296 0.000 1.251 30 W CB -0.598 28.427 29.460 -0.725 0.000 1.136 30 W HN 0.394 nan 8.180 nan 0.000 0.526 31 F N 2.180 122.078 119.950 -0.086 0.000 2.075 31 F HA -0.174 4.353 4.527 0.000 0.000 0.297 31 F C 2.702 178.347 175.800 -0.258 0.000 1.113 31 F CA 3.015 60.895 58.000 -0.199 0.000 1.218 31 F CB -0.845 38.147 39.000 -0.013 0.000 0.984 31 F HN -0.203 nan 8.300 nan 0.000 0.472 32 K N 0.545 120.975 120.400 0.049 0.000 2.009 32 K HA -0.286 4.034 4.320 0.000 0.000 0.210 32 K C 2.488 178.916 176.600 -0.287 0.000 1.049 32 K CA 1.983 58.228 56.287 -0.070 0.000 0.929 32 K CB -0.430 32.093 32.500 0.038 0.000 0.714 32 K HN 0.335 nan 8.250 nan 0.000 0.440 33 R N 0.391 120.730 120.500 -0.267 0.000 2.105 33 R HA -0.132 4.208 4.340 0.000 0.000 0.239 33 R C 1.387 177.405 176.300 -0.470 0.000 1.135 33 R CA 2.018 57.933 56.100 -0.308 0.000 0.967 33 R CB -0.274 29.882 30.300 -0.241 0.000 0.861 33 R HN 0.291 nan 8.270 nan 0.000 0.442 34 N N -0.361 117.909 118.700 -0.716 0.000 2.412 34 N HA -0.052 4.688 4.740 0.000 0.000 0.184 34 N C 0.854 175.890 175.510 -0.791 0.000 1.101 34 N CA 1.426 53.960 53.050 -0.861 0.000 0.881 34 N CB 0.709 38.405 38.487 -1.318 0.000 0.969 34 N HN 0.513 nan 8.380 nan 0.000 0.459 35 T N -2.594 111.520 114.554 -0.734 0.000 2.985 35 T HA 0.184 4.534 4.350 0.000 0.000 0.254 35 T C 0.675 175.135 174.700 -0.399 0.000 1.021 35 T CA -0.346 61.370 62.100 -0.639 0.000 0.957 35 T CB 0.183 68.486 68.868 -0.941 0.000 1.047 35 T HN -0.181 nan 8.240 nan 0.000 0.511 36 L N 3.230 124.251 121.223 -0.337 0.000 2.485 36 L HA 0.223 4.563 4.340 0.000 0.000 0.275 36 L C 0.388 177.146 176.870 -0.186 0.000 1.207 36 L CA 0.960 55.670 54.840 -0.216 0.000 0.855 36 L CB -0.428 41.521 42.059 -0.184 0.000 1.114 36 L HN 0.383 nan 8.230 nan 0.000 0.485 37 D N 1.521 121.838 120.400 -0.138 0.000 3.041 37 D HA -0.195 4.445 4.640 0.000 0.000 0.220 37 D C -0.208 176.021 176.300 -0.119 0.000 1.157 37 D CA 0.804 54.736 54.000 -0.113 0.000 0.876 37 D CB -0.733 40.008 40.800 -0.100 0.000 1.107 37 D HN 0.620 nan 8.370 nan 0.000 0.422 38 K N -0.518 119.798 120.400 -0.139 0.000 2.509 38 K HA 0.602 4.922 4.320 0.000 0.000 0.266 38 K C -3.053 173.468 176.600 -0.131 0.000 0.987 38 K CA -1.800 54.405 56.287 -0.136 0.000 0.868 38 K CB 2.321 34.718 32.500 -0.173 0.000 1.421 38 K HN -0.254 nan 8.250 nan 0.000 0.444 39 P HA 0.106 nan 4.420 nan 0.000 0.280 39 P C -0.845 176.374 177.300 -0.135 0.000 1.244 39 P CA -0.634 62.398 63.100 -0.114 0.000 0.784 39 P CB 0.843 32.484 31.700 -0.099 0.000 0.913 40 V N 1.572 121.410 119.914 -0.127 0.000 2.448 40 V HA 0.557 4.677 4.120 0.000 0.000 0.295 40 V C -0.270 175.743 176.094 -0.134 0.000 1.025 40 V CA -0.724 61.501 62.300 -0.124 0.000 0.859 40 V CB 1.347 33.124 31.823 -0.076 0.000 0.988 40 V HN 0.316 nan 8.190 nan 0.000 0.431 41 I N 6.949 127.417 120.570 -0.170 0.000 2.321 41 I HA 0.597 4.767 4.170 0.000 0.000 0.291 41 I C 0.196 176.222 176.117 -0.151 0.000 0.998 41 I CA -0.313 60.869 61.300 -0.196 0.000 1.227 41 I CB 1.532 39.330 38.000 -0.336 0.000 1.368 41 I HN 0.871 nan 8.210 nan 0.000 0.466 42 M N 4.885 124.418 119.600 -0.113 0.000 2.667 42 M HA 0.820 5.300 4.480 0.000 0.000 0.286 42 M C -0.620 175.662 176.300 -0.030 0.000 1.270 42 M CA -0.667 54.596 55.300 -0.062 0.000 0.826 42 M CB 2.170 34.773 32.600 0.005 0.000 1.743 42 M HN 0.435 nan 8.290 nan 0.000 0.460 43 G N 0.343 109.155 108.800 0.021 0.000 2.434 43 G HA2 0.399 4.359 3.960 0.000 0.000 0.330 43 G HA3 0.399 4.359 3.960 0.000 0.000 0.330 43 G C 0.188 175.174 174.900 0.143 0.000 1.155 43 G CA -0.752 44.399 45.100 0.085 0.000 0.917 43 G HN 1.042 nan 8.290 nan 0.000 0.493 44 R N -0.414 120.171 120.500 0.142 0.000 2.134 44 R HA -0.227 4.113 4.340 0.000 0.000 0.248 44 R C 1.912 178.281 176.300 0.114 0.000 1.143 44 R CA 2.363 58.543 56.100 0.134 0.000 0.957 44 R CB -0.511 29.821 30.300 0.054 0.000 0.867 44 R HN 0.819 nan 8.270 nan 0.000 0.441 45 H N -1.212 117.955 119.070 0.162 0.000 2.423 45 H HA -0.042 4.514 4.556 0.000 0.000 0.297 45 H C 2.018 177.396 175.328 0.083 0.000 1.075 45 H CA 1.589 57.705 56.048 0.113 0.000 1.342 45 H CB -0.181 29.623 29.762 0.070 0.000 1.395 45 H HN 0.324 nan 8.280 nan 0.000 0.530 46 T N 1.822 116.504 114.554 0.214 0.000 2.708 46 T HA -0.184 4.166 4.350 0.000 0.000 0.266 46 T C 1.744 176.505 174.700 0.102 0.000 1.037 46 T CA 1.158 63.330 62.100 0.119 0.000 1.146 46 T CB -0.485 68.439 68.868 0.093 0.000 0.865 46 T HN 0.597 nan 8.240 nan 0.000 0.435 47 W N 2.379 123.667 121.300 -0.021 0.000 2.321 47 W HA -0.197 4.463 4.660 0.000 0.000 0.306 47 W C 1.453 177.959 176.519 -0.022 0.000 1.217 47 W CA 1.498 58.812 57.345 -0.051 0.000 1.257 47 W CB -0.229 29.170 29.460 -0.101 0.000 1.145 47 W HN 0.405 nan 8.180 nan 0.000 0.509 48 E N 0.437 120.511 120.200 -0.211 0.000 2.274 48 E HA -0.132 4.218 4.350 0.000 0.000 0.194 48 E C 2.286 178.741 176.600 -0.242 0.000 0.996 48 E CA 1.593 57.794 56.400 -0.332 0.000 0.840 48 E CB -0.216 29.431 29.700 -0.089 0.000 0.772 48 E HN 0.127 nan 8.360 nan 0.000 0.491 49 S N 0.685 116.306 115.700 -0.132 0.000 2.406 49 S HA -0.035 4.435 4.470 0.000 0.000 0.228 49 S C 2.015 176.520 174.600 -0.158 0.000 1.020 49 S CA 0.582 58.719 58.200 -0.106 0.000 0.965 49 S CB -0.054 63.114 63.200 -0.054 0.000 0.798 49 S HN 0.190 nan 8.310 nan 0.000 0.488 50 I N 1.220 121.669 120.570 -0.202 0.000 2.286 50 I HA -0.004 4.166 4.170 0.000 0.000 0.245 50 I C 2.353 178.289 176.117 -0.302 0.000 1.104 50 I CA 0.983 62.155 61.300 -0.213 0.000 1.397 50 I CB -0.773 37.135 38.000 -0.154 0.000 1.072 50 I HN 0.484 nan 8.210 nan 0.000 0.417 51 G N 1.452 109.933 108.800 -0.532 0.000 2.284 51 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 51 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 51 G C 0.461 175.024 174.900 -0.562 0.000 0.997 51 G CA 0.752 45.516 45.100 -0.559 0.000 0.621 51 G HN 0.558 nan 8.290 nan 0.000 0.534 52 R N -0.979 119.243 120.500 -0.463 0.000 2.795 52 R HA 0.714 5.054 4.340 0.000 0.000 0.268 52 R C -3.370 172.924 176.300 -0.011 0.000 1.041 52 R CA -2.029 53.947 56.100 -0.208 0.000 0.927 52 R CB 0.690 30.940 30.300 -0.083 0.000 1.235 52 R HN 0.063 nan 8.270 nan 0.000 0.463 53 P HA 0.192 nan 4.420 nan 0.000 0.281 53 P C -0.607 176.763 177.300 0.117 0.000 1.252 53 P CA -0.338 62.916 63.100 0.258 0.000 0.778 53 P CB 0.657 32.469 31.700 0.187 0.000 0.895 54 L N 6.053 127.341 121.223 0.108 0.000 2.456 54 L HA 0.190 4.530 4.340 0.000 0.000 0.277 54 L C -1.725 175.165 176.870 0.033 0.000 1.124 54 L CA -1.804 53.078 54.840 0.069 0.000 0.880 54 L CB -0.206 41.911 42.059 0.097 0.000 1.192 54 L HN 0.183 nan 8.230 nan 0.000 0.463 55 P HA 0.018 nan 4.420 nan 0.000 0.267 55 P C 0.924 178.216 177.300 -0.012 0.000 1.200 55 P CA 0.483 63.586 63.100 0.005 0.000 0.772 55 P CB 0.872 32.575 31.700 0.005 0.000 0.855 56 G N 1.513 110.298 108.800 -0.025 0.000 2.212 56 G HA2 -0.276 3.684 3.960 0.000 0.000 0.266 56 G HA3 -0.276 3.684 3.960 0.000 0.000 0.266 56 G C 0.214 175.078 174.900 -0.060 0.000 0.978 56 G CA 0.121 45.195 45.100 -0.045 0.000 0.632 56 G HN 0.655 nan 8.290 nan 0.000 0.537 57 R N -0.410 120.059 120.500 -0.051 0.000 2.807 57 R HA 0.608 4.948 4.340 0.000 0.000 0.276 57 R C -0.213 176.053 176.300 -0.057 0.000 0.979 57 R CA -0.848 55.212 56.100 -0.066 0.000 0.928 57 R CB 1.471 31.730 30.300 -0.069 0.000 1.191 57 R HN 0.120 nan 8.270 nan 0.000 0.471 58 K N 2.065 122.421 120.400 -0.073 0.000 2.263 58 K HA 0.184 4.504 4.320 0.000 0.000 0.282 58 K C -0.906 175.633 176.600 -0.101 0.000 1.089 58 K CA -0.171 56.068 56.287 -0.080 0.000 0.907 58 K CB 0.356 32.807 32.500 -0.081 0.000 1.148 58 K HN 0.546 nan 8.250 nan 0.000 0.470 59 N N 6.437 125.066 118.700 -0.117 0.000 2.406 59 N HA 0.175 4.915 4.740 0.000 0.000 0.251 59 N C -0.634 174.707 175.510 -0.281 0.000 1.069 59 N CA -0.297 52.651 53.050 -0.171 0.000 0.947 59 N CB 0.945 39.348 38.487 -0.140 0.000 1.111 59 N HN 0.370 nan 8.380 nan 0.000 0.497 60 I N 3.636 124.054 120.570 -0.253 0.000 2.339 60 I HA 0.332 4.502 4.170 0.000 0.000 0.290 60 I C -0.453 175.470 176.117 -0.323 0.000 0.994 60 I CA -0.827 60.306 61.300 -0.278 0.000 1.191 60 I CB 1.320 39.217 38.000 -0.171 0.000 1.343 60 I HN 0.290 nan 8.210 nan 0.000 0.458 61 I N 7.120 127.403 120.570 -0.478 0.000 2.330 61 I HA 0.274 4.444 4.170 0.000 0.000 0.289 61 I C -0.273 175.742 176.117 -0.171 0.000 1.001 61 I CA -0.926 60.106 61.300 -0.448 0.000 1.193 61 I CB 1.315 38.747 38.000 -0.948 0.000 1.345 61 I HN 0.336 nan 8.210 nan 0.000 0.461 62 L N 6.578 127.775 121.223 -0.042 0.000 2.265 62 L HA 0.670 5.010 4.340 0.000 0.000 0.288 62 L C 0.045 176.976 176.870 0.101 0.000 1.058 62 L CA 0.682 55.558 54.840 0.060 0.000 0.809 62 L CB 0.924 43.048 42.059 0.107 0.000 1.179 62 L HN 0.732 nan 8.230 nan 0.000 0.429 63 S N 2.326 118.105 115.700 0.131 0.000 2.643 63 S HA 0.498 4.968 4.470 0.000 0.000 0.270 63 S C 0.342 174.999 174.600 0.095 0.000 1.166 63 S CA 0.014 58.294 58.200 0.133 0.000 0.815 63 S CB 1.429 64.746 63.200 0.195 0.000 1.139 63 S HN 0.593 nan 8.310 nan 0.000 0.472 64 S N 0.370 116.112 115.700 0.069 0.000 2.456 64 S HA 0.198 4.668 4.470 0.000 0.000 0.224 64 S C 0.306 174.911 174.600 0.008 0.000 1.035 64 S CA 0.391 58.615 58.200 0.039 0.000 0.940 64 S CB -0.093 63.130 63.200 0.038 0.000 0.799 64 S HN 0.628 nan 8.310 nan 0.000 0.508 65 Q N 1.559 121.357 119.800 -0.004 0.000 2.396 65 Q HA 0.362 4.702 4.340 0.000 0.000 0.221 65 Q C -2.459 173.455 176.000 -0.144 0.000 1.025 65 Q CA -1.497 54.267 55.803 -0.065 0.000 0.946 65 Q CB -0.103 28.594 28.738 -0.067 0.000 1.224 65 Q HN 0.151 nan 8.270 nan 0.000 0.539 66 P HA 0.234 nan 4.420 nan 0.000 0.290 66 P C -0.195 176.650 177.300 -0.757 0.000 1.275 66 P CA -0.516 62.361 63.100 -0.373 0.000 0.841 66 P CB 0.919 32.466 31.700 -0.256 0.000 1.042 67 G N 0.904 108.925 108.800 -1.297 0.000 3.269 67 G HA2 0.114 4.074 3.960 0.000 0.000 0.267 67 G HA3 0.114 4.074 3.960 0.000 0.000 0.267 67 G C 0.647 174.895 174.900 -1.087 0.000 1.280 67 G CA 1.028 44.741 45.100 -2.312 0.000 0.962 67 G HN 0.746 nan 8.290 nan 0.000 0.648 68 T N -4.943 109.261 114.554 -0.583 0.000 3.172 68 T HA 0.160 4.510 4.350 0.000 0.000 0.261 68 T C -0.040 174.767 174.700 0.179 0.000 0.854 68 T CA 0.704 62.760 62.100 -0.074 0.000 0.848 68 T CB 0.653 69.573 68.868 0.086 0.000 1.267 68 T HN 0.500 nan 8.240 nan 0.000 0.581 69 D N 1.186 121.832 120.400 0.411 0.000 2.402 69 D HA 0.259 4.899 4.640 0.000 0.000 0.252 69 D C -0.271 176.239 176.300 0.350 0.000 1.294 69 D CA -0.242 54.000 54.000 0.404 0.000 0.948 69 D CB 1.727 42.891 40.800 0.606 0.000 1.202 69 D HN -0.091 nan 8.370 nan 0.000 0.561 70 D N 2.375 122.903 120.400 0.212 0.000 2.254 70 D HA -0.203 4.437 4.640 0.000 0.000 0.201 70 D C 1.829 178.199 176.300 0.118 0.000 0.998 70 D CA 0.995 55.087 54.000 0.153 0.000 0.885 70 D CB 0.326 41.180 40.800 0.090 0.000 0.915 70 D HN 0.544 nan 8.370 nan 0.000 0.460 71 R N 0.262 120.830 120.500 0.113 0.000 2.083 71 R HA -0.085 4.255 4.340 0.000 0.000 0.237 71 R C 1.481 177.758 176.300 -0.037 0.000 1.137 71 R CA 0.983 57.117 56.100 0.057 0.000 0.951 71 R CB -0.518 29.848 30.300 0.109 0.000 0.851 71 R HN 0.221 nan 8.270 nan 0.000 0.434 72 V N -1.905 117.907 119.914 -0.170 0.000 3.234 72 V HA 0.406 4.526 4.120 0.000 0.000 0.317 72 V C -0.021 175.826 176.094 -0.412 0.000 1.081 72 V CA -0.839 61.214 62.300 -0.412 0.000 1.037 72 V CB 1.904 33.194 31.823 -0.889 0.000 1.148 72 V HN -0.066 nan 8.190 nan 0.000 0.453 73 T N 1.884 116.154 114.554 -0.473 0.000 2.770 73 T HA 0.498 4.848 4.350 0.000 0.000 0.283 73 T C -1.053 173.420 174.700 -0.379 0.000 0.988 73 T CA 0.166 62.097 62.100 -0.282 0.000 0.957 73 T CB 0.489 69.255 68.868 -0.169 0.000 0.930 73 T HN 0.691 nan 8.240 nan 0.000 0.443 74 W N 3.601 124.812 121.300 -0.147 0.000 2.365 74 W HA 0.597 5.258 4.660 0.000 0.000 0.316 74 W C 0.139 176.609 176.519 -0.082 0.000 1.164 74 W CA -0.864 56.399 57.345 -0.136 0.000 1.204 74 W CB 0.405 29.781 29.460 -0.139 0.000 1.213 74 W HN 0.514 nan 8.180 nan 0.000 0.539 75 V N 0.030 120.033 119.914 0.147 0.000 3.126 75 V HA 0.587 4.707 4.120 0.000 0.000 0.314 75 V C 0.160 176.316 176.094 0.103 0.000 1.138 75 V CA -1.348 61.010 62.300 0.097 0.000 1.034 75 V CB 2.518 34.375 31.823 0.057 0.000 1.075 75 V HN 0.682 nan 8.190 nan 0.000 0.442 76 K N 0.774 121.218 120.400 0.074 0.000 2.412 76 K HA 0.348 4.668 4.320 0.000 0.000 0.202 76 K C 0.640 177.271 176.600 0.052 0.000 1.102 76 K CA 0.758 57.082 56.287 0.061 0.000 1.027 76 K CB 1.074 33.599 32.500 0.042 0.000 0.931 76 K HN 0.901 nan 8.250 nan 0.000 0.557 77 S N -1.215 114.517 115.700 0.054 0.000 2.851 77 S HA 0.304 4.774 4.470 0.000 0.000 0.313 77 S C 0.765 175.402 174.600 0.062 0.000 1.163 77 S CA -0.757 57.466 58.200 0.039 0.000 0.850 77 S CB 1.451 64.664 63.200 0.021 0.000 1.245 77 S HN -0.194 nan 8.310 nan 0.000 0.558 78 V N 1.392 121.317 119.914 0.017 0.000 3.471 78 V HA 0.147 4.267 4.120 0.000 0.000 0.258 78 V C 1.371 177.506 176.094 0.068 0.000 1.192 78 V CA 0.937 63.249 62.300 0.019 0.000 1.116 78 V CB -0.430 31.238 31.823 -0.258 0.000 0.792 78 V HN 0.774 nan 8.190 nan 0.000 0.459 79 D N 0.302 120.722 120.400 0.033 0.000 2.162 79 D HA -0.084 4.556 4.640 0.000 0.000 0.205 79 D C 2.053 178.387 176.300 0.056 0.000 0.964 79 D CA 0.865 54.890 54.000 0.041 0.000 0.847 79 D CB 0.215 41.025 40.800 0.017 0.000 0.988 79 D HN 0.448 nan 8.370 nan 0.000 0.480 80 E N 0.944 121.175 120.200 0.051 0.000 2.038 80 E HA -0.165 4.185 4.350 0.000 0.000 0.195 80 E C 2.109 178.742 176.600 0.055 0.000 1.000 80 E CA 1.049 57.476 56.400 0.046 0.000 0.803 80 E CB -0.007 29.720 29.700 0.044 0.000 0.750 80 E HN 0.133 nan 8.360 nan 0.000 0.448 81 A N 1.058 123.929 122.820 0.084 0.000 1.873 81 A HA -0.246 4.074 4.320 0.000 0.000 0.218 81 A C 2.191 179.824 177.584 0.082 0.000 1.193 81 A CA 1.578 53.669 52.037 0.089 0.000 0.629 81 A CB -0.786 18.327 19.000 0.187 0.000 0.826 81 A HN 0.250 nan 8.150 nan 0.000 0.447 82 I N -0.583 120.072 120.570 0.141 0.000 2.286 82 I HA -0.266 3.904 4.170 0.000 0.000 0.248 82 I C 2.880 179.034 176.117 0.061 0.000 1.115 82 I CA 0.975 62.349 61.300 0.123 0.000 1.392 82 I CB -0.176 37.922 38.000 0.163 0.000 1.065 82 I HN 0.394 nan 8.210 nan 0.000 0.418 83 A N 0.513 123.365 122.820 0.053 0.000 1.845 83 A HA -0.225 4.095 4.320 0.000 0.000 0.215 83 A C 2.499 180.092 177.584 0.014 0.000 1.195 83 A CA 1.831 53.886 52.037 0.030 0.000 0.616 83 A CB -1.230 17.786 19.000 0.026 0.000 0.832 83 A HN 0.425 nan 8.150 nan 0.000 0.443 84 A N -1.242 121.584 122.820 0.010 0.000 2.159 84 A HA -0.239 4.081 4.320 0.000 0.000 0.222 84 A C 2.129 179.701 177.584 -0.021 0.000 1.163 84 A CA 1.892 53.924 52.037 -0.009 0.000 0.664 84 A CB -1.321 17.667 19.000 -0.019 0.000 0.803 84 A HN 0.652 nan 8.150 nan 0.000 0.470 85 C N -2.076 117.215 119.300 -0.015 0.000 2.467 85 C HA 0.435 4.895 4.460 0.000 0.000 0.279 85 C C 1.794 176.771 174.990 -0.022 0.000 1.347 85 C CA 0.348 59.350 59.018 -0.027 0.000 1.748 85 C CB -1.602 26.121 27.740 -0.029 0.000 1.977 85 C HN 1.268 nan 8.230 nan 0.000 0.501 86 G N 0.417 109.211 108.800 -0.010 0.000 2.782 86 G HA2 -0.173 3.787 3.960 0.000 0.000 0.228 86 G HA3 -0.173 3.787 3.960 0.000 0.000 0.228 86 G C -1.193 173.703 174.900 -0.008 0.000 1.372 86 G CA -0.374 44.721 45.100 -0.009 0.000 0.862 86 G HN 0.405 nan 8.290 nan 0.000 0.547 87 D N 0.597 120.993 120.400 -0.007 0.000 2.348 87 D HA 0.417 5.057 4.640 0.000 0.000 0.259 87 D C 0.631 176.924 176.300 -0.013 0.000 1.296 87 D CA 1.221 55.217 54.000 -0.007 0.000 0.931 87 D CB 0.815 41.611 40.800 -0.007 0.000 1.067 87 D HN 1.266 nan 8.370 nan 0.000 0.503 88 V N 1.343 121.249 119.914 -0.014 0.000 2.932 88 V HA 0.469 4.589 4.120 0.000 0.000 0.307 88 V C -1.942 174.142 176.094 -0.017 0.000 1.147 88 V CA -1.617 60.670 62.300 -0.022 0.000 0.951 88 V CB 1.898 33.701 31.823 -0.034 0.000 1.031 88 V HN 0.159 nan 8.190 nan 0.000 0.426 89 P HA -0.088 nan 4.420 nan 0.000 0.216 89 P C 0.217 177.512 177.300 -0.008 0.000 1.154 89 P CA 1.513 64.605 63.100 -0.014 0.000 0.865 89 P CB 0.311 31.998 31.700 -0.022 0.000 0.789 90 E N -1.078 119.108 120.200 -0.023 0.000 2.321 90 E HA 0.458 4.808 4.350 0.000 0.000 0.278 90 E C -1.243 175.330 176.600 -0.045 0.000 0.902 90 E CA -0.665 55.725 56.400 -0.017 0.000 0.758 90 E CB 1.463 31.151 29.700 -0.020 0.000 1.213 90 E HN -0.143 nan 8.360 nan 0.000 0.426 91 I N 4.174 124.722 120.570 -0.037 0.000 2.404 91 I HA 0.341 4.511 4.170 0.000 0.000 0.293 91 I C -0.208 175.849 176.117 -0.099 0.000 0.992 91 I CA -1.019 60.234 61.300 -0.077 0.000 1.149 91 I CB 1.504 39.463 38.000 -0.068 0.000 1.315 91 I HN 0.469 nan 8.210 nan 0.000 0.446 92 M N 6.305 125.817 119.600 -0.148 0.000 2.180 92 M HA 0.390 4.871 4.480 0.000 0.000 0.350 92 M C -0.569 175.639 176.300 -0.153 0.000 1.125 92 M CA -0.698 54.507 55.300 -0.159 0.000 1.031 92 M CB 1.567 34.013 32.600 -0.257 0.000 1.623 92 M HN 0.185 nan 8.290 nan 0.000 0.451 93 V N 5.640 125.499 119.914 -0.092 0.000 2.394 93 V HA 0.380 4.500 4.120 0.000 0.000 0.282 93 V C 0.933 177.085 176.094 0.097 0.000 1.031 93 V CA -0.423 61.806 62.300 -0.119 0.000 0.881 93 V CB 1.474 33.142 31.823 -0.259 0.000 0.982 93 V HN 0.900 nan 8.190 nan 0.000 0.451 94 I N 1.572 122.151 120.570 0.017 0.000 3.936 94 I HA 0.775 4.945 4.170 0.000 0.000 0.330 94 I C 0.642 176.667 176.117 -0.152 0.000 1.509 94 I CA 0.054 61.433 61.300 0.132 0.000 1.126 94 I CB 0.221 38.355 38.000 0.223 0.000 1.115 94 I HN 0.806 nan 8.210 nan 0.000 0.424 95 G N 0.513 108.846 108.800 -0.778 0.000 2.603 95 G HA2 0.109 4.069 3.960 0.000 0.000 0.686 95 G HA3 0.109 4.069 3.960 0.000 0.000 0.686 95 G C -0.123 174.574 174.900 -0.340 0.000 1.286 95 G CA -0.593 43.908 45.100 -1.000 0.000 0.871 95 G HN 0.622 nan 8.290 nan 0.000 0.568 96 G N -0.788 107.898 108.800 -0.190 0.000 2.582 96 G HA2 0.615 4.575 3.960 0.000 0.000 0.232 96 G HA3 0.615 4.575 3.960 0.000 0.000 0.232 96 G C 1.745 176.539 174.900 -0.178 0.000 1.458 96 G CA 1.041 46.026 45.100 -0.190 0.000 1.062 96 G HN 2.041 nan 8.290 nan 0.000 0.566 97 G N -0.080 108.785 108.800 0.108 0.000 2.703 97 G HA2 -0.321 3.639 3.960 0.000 0.000 0.222 97 G HA3 -0.321 3.639 3.960 0.000 0.000 0.222 97 G C 1.940 176.924 174.900 0.141 0.000 1.183 97 G CA 1.378 46.607 45.100 0.214 0.000 0.775 97 G HN 0.396 nan 8.290 nan 0.000 0.615 98 R N 0.000 120.546 120.500 0.076 0.000 2.083 98 R HA -0.042 4.298 4.340 0.000 0.000 0.237 98 R C 2.893 179.243 176.300 0.084 0.000 1.137 98 R CA 1.273 57.416 56.100 0.071 0.000 0.951 98 R CB -1.169 29.169 30.300 0.064 0.000 0.851 98 R HN 0.399 nan 8.270 nan 0.000 0.434 99 V N 0.255 120.205 119.914 0.059 0.000 2.233 99 V HA -0.279 3.841 4.120 0.000 0.000 0.247 99 V C 2.147 178.379 176.094 0.230 0.000 1.050 99 V CA 1.825 64.196 62.300 0.119 0.000 1.010 99 V CB -0.865 30.957 31.823 -0.001 0.000 0.637 99 V HN 0.177 nan 8.190 nan 0.000 0.444 100 Y N 0.965 121.351 120.300 0.143 0.000 2.241 100 Y HA -0.223 4.328 4.550 0.000 0.000 0.286 100 Y C 2.521 178.429 175.900 0.014 0.000 1.166 100 Y CA 1.470 59.607 58.100 0.062 0.000 1.203 100 Y CB -0.755 37.618 38.460 -0.146 0.000 0.977 100 Y HN 0.417 nan 8.280 nan 0.000 0.529 101 E N -0.158 120.140 120.200 0.163 0.000 2.028 101 E HA -0.230 4.120 4.350 0.000 0.000 0.191 101 E C 2.105 178.743 176.600 0.064 0.000 0.988 101 E CA 1.414 57.861 56.400 0.078 0.000 0.799 101 E CB -0.269 29.464 29.700 0.055 0.000 0.755 101 E HN 0.622 nan 8.360 nan 0.000 0.447 102 Q N -0.312 119.512 119.800 0.040 0.000 2.226 102 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 102 Q C 1.597 177.447 176.000 -0.251 0.000 0.975 102 Q CA 1.100 56.832 55.803 -0.118 0.000 0.866 102 Q CB -0.116 28.503 28.738 -0.199 0.000 0.915 102 Q HN 0.291 nan 8.270 nan 0.000 0.440 103 F N 0.122 120.121 119.950 0.081 0.000 2.714 103 F HA 0.063 4.590 4.527 0.000 0.000 0.294 103 F C 1.822 177.694 175.800 0.120 0.000 1.120 103 F CA -0.192 57.867 58.000 0.099 0.000 1.398 103 F CB 0.001 39.070 39.000 0.115 0.000 1.120 103 F HN 0.004 nan 8.300 nan 0.000 0.589 104 L N 2.092 123.472 121.223 0.261 0.000 2.064 104 L HA -0.179 4.161 4.340 0.000 0.000 0.216 104 L C -0.704 176.310 176.870 0.239 0.000 1.077 104 L CA 2.230 57.210 54.840 0.233 0.000 0.766 104 L CB -1.731 40.418 42.059 0.150 0.000 0.890 104 L HN -0.093 nan 8.230 nan 0.000 0.435 105 P HA -0.199 nan 4.420 nan 0.000 0.215 105 P C 0.907 178.283 177.300 0.126 0.000 1.157 105 P CA 1.887 65.060 63.100 0.121 0.000 0.868 105 P CB -0.218 31.514 31.700 0.053 0.000 0.788 106 K N -0.773 119.710 120.400 0.139 0.000 2.459 106 K HA 0.304 4.624 4.320 0.000 0.000 0.193 106 K C 1.109 177.825 176.600 0.193 0.000 1.030 106 K CA -0.057 56.318 56.287 0.146 0.000 1.026 106 K CB -0.125 32.462 32.500 0.145 0.000 0.809 106 K HN 0.010 nan 8.250 nan 0.000 0.504 107 A N 1.593 124.569 122.820 0.261 0.000 2.425 107 A HA 0.023 4.343 4.320 0.000 0.000 0.242 107 A C 0.721 178.475 177.584 0.283 0.000 1.077 107 A CA -0.072 52.143 52.037 0.295 0.000 0.781 107 A CB 0.408 19.628 19.000 0.366 0.000 1.020 107 A HN 0.128 nan 8.150 nan 0.000 0.494 108 Q N -0.085 119.868 119.800 0.255 0.000 2.280 108 Q HA 0.246 4.586 4.340 0.000 0.000 0.244 108 Q C 0.049 176.245 176.000 0.328 0.000 0.847 108 Q CA 0.701 56.619 55.803 0.193 0.000 0.945 108 Q CB 0.722 29.519 28.738 0.099 0.000 1.115 108 Q HN 0.752 nan 8.270 nan 0.000 0.513 109 K N 0.246 120.848 120.400 0.337 0.000 2.527 109 K HA 0.553 4.873 4.320 0.000 0.000 0.260 109 K C -1.578 175.052 176.600 0.051 0.000 0.937 109 K CA -0.414 56.003 56.287 0.215 0.000 0.826 109 K CB 1.623 34.151 32.500 0.047 0.000 1.359 109 K HN -0.064 nan 8.250 nan 0.000 0.434 110 L N 3.414 124.520 121.223 -0.195 0.000 2.365 110 L HA 0.481 4.821 4.340 0.000 0.000 0.273 110 L C -1.359 175.362 176.870 -0.249 0.000 1.000 110 L CA -0.985 53.699 54.840 -0.260 0.000 0.819 110 L CB 1.536 43.228 42.059 -0.612 0.000 1.284 110 L HN 0.626 nan 8.230 nan 0.000 0.418 111 Y N 3.884 124.157 120.300 -0.046 0.000 2.464 111 Y HA 0.524 5.074 4.550 0.000 0.000 0.326 111 Y C -0.253 175.705 175.900 0.097 0.000 0.969 111 Y CA -0.375 57.791 58.100 0.110 0.000 1.270 111 Y CB 1.211 39.697 38.460 0.043 0.000 1.103 111 Y HN 0.312 nan 8.280 nan 0.000 0.491 112 L N 2.552 123.869 121.223 0.156 0.000 2.334 112 L HA 0.726 5.066 4.340 0.000 0.000 0.273 112 L C -0.224 176.613 176.870 -0.055 0.000 1.013 112 L CA -0.762 54.008 54.840 -0.116 0.000 0.816 112 L CB 2.155 43.956 42.059 -0.430 0.000 1.278 112 L HN 0.383 nan 8.230 nan 0.000 0.431 113 T N 0.497 114.921 114.554 -0.217 0.000 2.963 113 T HA 0.294 4.644 4.350 0.000 0.000 0.328 113 T C -0.547 173.925 174.700 -0.381 0.000 1.048 113 T CA -0.548 61.450 62.100 -0.170 0.000 1.033 113 T CB -0.035 68.845 68.868 0.021 0.000 1.010 113 T HN 0.324 nan 8.240 nan 0.000 0.469 114 H N 3.587 122.589 119.070 -0.113 0.000 2.934 114 H HA 0.304 4.860 4.556 0.000 0.000 0.273 114 H C 0.241 175.475 175.328 -0.157 0.000 1.121 114 H CA -0.153 55.823 56.048 -0.120 0.000 1.451 114 H CB 0.547 30.269 29.762 -0.067 0.000 1.469 114 H HN 0.507 nan 8.280 nan 0.000 0.476 115 I N 2.662 123.128 120.570 -0.174 0.000 2.365 115 I HA -0.068 4.102 4.170 0.000 0.000 0.291 115 I C 0.878 176.877 176.117 -0.196 0.000 1.004 115 I CA -0.411 60.707 61.300 -0.303 0.000 1.311 115 I CB 0.890 38.435 38.000 -0.759 0.000 1.401 115 I HN 0.442 nan 8.210 nan 0.000 0.491 116 D N 6.758 127.099 120.400 -0.097 0.000 2.545 116 D HA 0.442 5.083 4.640 0.000 0.000 0.227 116 D C -0.604 175.729 176.300 0.056 0.000 1.150 116 D CA 0.177 54.173 54.000 -0.007 0.000 1.046 116 D CB 0.001 40.815 40.800 0.023 0.000 1.098 116 D HN 0.605 nan 8.370 nan 0.000 0.502 117 A N 2.679 125.500 122.820 0.002 0.000 2.594 117 A HA 0.453 4.774 4.320 0.000 0.000 0.296 117 A C -0.716 176.929 177.584 0.102 0.000 1.061 117 A CA -0.843 51.250 52.037 0.093 0.000 0.689 117 A CB 1.218 20.236 19.000 0.030 0.000 1.280 117 A HN 0.276 nan 8.150 nan 0.000 0.406 118 E N 0.681 120.957 120.200 0.125 0.000 2.156 118 E HA 0.532 4.882 4.350 0.000 0.000 0.279 118 E C -0.731 175.942 176.600 0.121 0.000 0.965 118 E CA -0.535 55.929 56.400 0.106 0.000 0.789 118 E CB 1.859 31.607 29.700 0.080 0.000 1.098 118 E HN 0.859 nan 8.360 nan 0.000 0.397 119 V N 0.119 120.103 119.914 0.116 0.000 2.971 119 V HA 0.396 4.516 4.120 0.000 0.000 0.309 119 V C -0.421 175.713 176.094 0.066 0.000 1.130 119 V CA -1.089 61.266 62.300 0.092 0.000 0.964 119 V CB 2.021 33.904 31.823 0.100 0.000 1.029 119 V HN 0.602 nan 8.190 nan 0.000 0.427 120 E N 2.061 122.287 120.200 0.044 0.000 2.070 120 E HA 0.449 4.799 4.350 0.000 0.000 0.282 120 E C 0.417 177.035 176.600 0.031 0.000 1.104 120 E CA 0.104 56.532 56.400 0.047 0.000 0.876 120 E CB 1.107 30.831 29.700 0.039 0.000 1.055 120 E HN 1.107 nan 8.360 nan 0.000 0.401 121 G N 2.757 111.579 108.800 0.037 0.000 2.539 121 G HA2 0.019 3.979 3.960 0.000 0.000 0.258 121 G HA3 0.019 3.979 3.960 0.000 0.000 0.258 121 G C 0.371 175.285 174.900 0.023 0.000 1.202 121 G CA -0.165 44.916 45.100 -0.032 0.000 0.851 121 G HN 0.666 nan 8.290 nan 0.000 0.556 122 D N -2.000 118.389 120.400 -0.020 0.000 2.473 122 D HA 0.086 4.726 4.640 0.000 0.000 0.230 122 D C 1.008 177.360 176.300 0.087 0.000 1.097 122 D CA 0.882 54.911 54.000 0.048 0.000 0.861 122 D CB 0.627 41.438 40.800 0.018 0.000 1.114 122 D HN 0.550 nan 8.370 nan 0.000 0.500 123 T N -2.496 112.041 114.554 -0.028 0.000 2.903 123 T HA 0.539 4.889 4.350 0.000 0.000 0.299 123 T C -0.886 173.720 174.700 -0.156 0.000 1.093 123 T CA -0.889 61.251 62.100 0.065 0.000 1.002 123 T CB 1.825 70.742 68.868 0.081 0.000 1.127 123 T HN 0.136 nan 8.240 nan 0.000 0.488 124 H N 0.436 119.592 119.070 0.143 0.000 2.851 124 H HA 0.392 4.948 4.556 0.000 0.000 0.372 124 H C -1.338 174.117 175.328 0.213 0.000 1.158 124 H CA -0.729 55.426 56.048 0.178 0.000 1.159 124 H CB 2.046 31.887 29.762 0.132 0.000 1.757 124 H HN 0.634 nan 8.280 nan 0.000 0.546 125 F N 3.912 123.987 119.950 0.208 0.000 2.484 125 F HA 0.156 4.684 4.527 0.000 0.000 0.360 125 F C -1.905 173.995 175.800 0.168 0.000 1.101 125 F CA -1.587 56.488 58.000 0.125 0.000 1.251 125 F CB 0.605 39.620 39.000 0.025 0.000 1.132 125 F HN 0.282 nan 8.300 nan 0.000 0.570 126 P HA -0.094 nan 4.420 nan 0.000 0.266 126 P C -0.962 176.404 177.300 0.109 0.000 1.186 126 P CA 0.192 63.212 63.100 -0.133 0.000 0.767 126 P CB 0.437 31.960 31.700 -0.294 0.000 0.820 127 D N 1.394 121.857 120.400 0.105 0.000 2.302 127 D HA 0.205 4.845 4.640 0.000 0.000 0.248 127 D C -0.896 175.516 176.300 0.186 0.000 1.094 127 D CA 0.076 54.128 54.000 0.087 0.000 0.897 127 D CB 0.072 40.887 40.800 0.025 0.000 1.200 127 D HN 0.264 nan 8.370 nan 0.000 0.429 128 Y N -0.379 120.027 120.300 0.177 0.000 2.406 128 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 128 Y C -0.299 175.766 175.900 0.275 0.000 0.975 128 Y CA -1.319 56.928 58.100 0.246 0.000 1.056 128 Y CB 0.723 39.309 38.460 0.211 0.000 1.210 128 Y HN 0.227 nan 8.280 nan 0.000 0.448 129 E N 7.035 127.514 120.200 0.466 0.000 1.833 129 E HA 0.085 4.435 4.350 0.000 0.000 0.258 129 E C -1.479 175.419 176.600 0.498 0.000 1.257 129 E CA -1.787 54.818 56.400 0.343 0.000 1.003 129 E CB 0.539 30.363 29.700 0.207 0.000 1.068 129 E HN 0.533 nan 8.360 nan 0.000 0.422 130 P HA -0.274 nan 4.420 nan 0.000 0.219 130 P C 0.754 178.260 177.300 0.344 0.000 1.147 130 P CA 1.376 64.739 63.100 0.438 0.000 0.821 130 P CB 0.179 32.006 31.700 0.212 0.000 0.771 131 D N -0.302 120.237 120.400 0.232 0.000 2.183 131 D HA -0.158 4.482 4.640 0.000 0.000 0.203 131 D C 1.139 177.499 176.300 0.100 0.000 0.969 131 D CA 0.950 55.033 54.000 0.138 0.000 0.842 131 D CB -1.105 39.745 40.800 0.083 0.000 0.957 131 D HN 0.085 nan 8.370 nan 0.000 0.484 132 D N -0.654 119.800 120.400 0.090 0.000 2.378 132 D HA 0.017 4.657 4.640 0.000 0.000 0.227 132 D C -0.266 175.747 176.300 -0.479 0.000 1.012 132 D CA 0.394 54.278 54.000 -0.194 0.000 0.905 132 D CB -0.027 40.577 40.800 -0.327 0.000 0.895 132 D HN 0.362 nan 8.370 nan 0.000 0.532 133 W N 0.443 121.797 121.300 0.090 0.000 2.950 133 W HA 0.355 5.015 4.660 0.000 0.000 0.340 133 W C -0.005 176.546 176.519 0.055 0.000 1.139 133 W CA -0.941 56.442 57.345 0.063 0.000 1.188 133 W CB 1.338 30.835 29.460 0.062 0.000 1.426 133 W HN -0.395 nan 8.180 nan 0.000 0.531 134 E N 1.368 121.751 120.200 0.306 0.000 2.145 134 E HA 0.320 4.670 4.350 0.000 0.000 0.270 134 E C -0.559 176.148 176.600 0.179 0.000 0.906 134 E CA -0.411 56.102 56.400 0.188 0.000 0.761 134 E CB 1.509 31.276 29.700 0.113 0.000 1.116 134 E HN 0.288 nan 8.360 nan 0.000 0.408 135 S N 3.217 118.999 115.700 0.137 0.000 2.488 135 S HA 0.060 4.530 4.470 0.000 0.000 0.278 135 S C 0.718 175.374 174.600 0.093 0.000 1.259 135 S CA -0.322 57.940 58.200 0.103 0.000 1.061 135 S CB 0.594 63.834 63.200 0.067 0.000 0.910 135 S HN 0.493 nan 8.310 nan 0.000 0.491 136 V N 3.414 123.397 119.914 0.115 0.000 3.528 136 V HA 0.609 4.729 4.120 0.000 0.000 0.294 136 V C -0.271 175.947 176.094 0.205 0.000 1.404 136 V CA -0.316 62.058 62.300 0.124 0.000 1.065 136 V CB -0.984 30.901 31.823 0.103 0.000 0.904 136 V HN 0.740 nan 8.190 nan 0.000 0.435 137 F N 0.950 120.903 119.950 0.004 0.000 2.690 137 F HA 0.705 5.232 4.527 0.000 0.000 0.311 137 F C -1.092 174.690 175.800 -0.030 0.000 1.111 137 F CA 0.190 58.192 58.000 0.003 0.000 1.003 137 F CB 1.564 40.597 39.000 0.056 0.000 1.283 137 F HN 0.137 nan 8.300 nan 0.000 0.442 138 S N 3.689 118.747 115.700 -1.069 0.000 2.533 138 S HA 0.656 5.126 4.470 0.000 0.000 0.271 138 S C -1.590 172.302 174.600 -1.180 0.000 1.143 138 S CA -0.747 56.919 58.200 -0.890 0.000 0.891 138 S CB 2.001 64.827 63.200 -0.623 0.000 1.105 138 S HN 0.905 nan 8.310 nan 0.000 0.468 139 E N 1.872 121.534 120.200 -0.897 0.000 2.378 139 E HA 0.463 4.813 4.350 0.000 0.000 0.282 139 E C -1.684 174.592 176.600 -0.539 0.000 0.910 139 E CA -0.617 55.382 56.400 -0.668 0.000 0.816 139 E CB 0.719 30.299 29.700 -0.201 0.000 1.359 139 E HN 0.519 nan 8.360 nan 0.000 0.397 140 F N 2.811 122.518 119.950 -0.405 0.000 2.389 140 F HA 0.461 4.988 4.527 0.000 0.000 0.337 140 F C 0.838 176.138 175.800 -0.832 0.000 1.112 140 F CA -0.059 57.661 58.000 -0.467 0.000 1.192 140 F CB 0.782 39.572 39.000 -0.351 0.000 1.185 140 F HN 0.365 nan 8.300 nan 0.000 0.552 141 H N 0.289 119.079 119.070 -0.466 0.000 3.012 141 H HA 0.294 4.850 4.556 0.000 0.000 0.367 141 H C -1.268 173.749 175.328 -0.518 0.000 1.211 141 H CA -0.834 54.858 56.048 -0.594 0.000 1.139 141 H CB 2.503 31.551 29.762 -1.191 0.000 1.838 141 H HN 0.504 nan 8.280 nan 0.000 0.550 142 D N 0.368 120.672 120.400 -0.160 0.000 2.272 142 D HA 0.419 5.059 4.640 0.000 0.000 0.247 142 D C 0.041 176.352 176.300 0.017 0.000 0.990 142 D CA -0.551 53.397 54.000 -0.086 0.000 0.931 142 D CB 2.495 43.261 40.800 -0.057 0.000 1.195 142 D HN 0.602 nan 8.370 nan 0.000 0.477 143 A N 1.351 124.198 122.820 0.046 0.000 2.448 143 A HA 0.339 4.659 4.320 0.000 0.000 0.239 143 A C 0.043 177.672 177.584 0.074 0.000 1.080 143 A CA 0.264 52.360 52.037 0.098 0.000 0.779 143 A CB 0.297 19.322 19.000 0.042 0.000 1.026 143 A HN 0.712 nan 8.150 nan 0.000 0.499 144 D N -1.742 118.710 120.400 0.087 0.000 3.103 144 D HA 0.470 5.110 4.640 0.000 0.000 0.337 144 D C 0.636 176.970 176.300 0.056 0.000 1.356 144 D CA 0.120 54.160 54.000 0.067 0.000 0.951 144 D CB 0.323 41.177 40.800 0.089 0.000 1.438 144 D HN 0.584 nan 8.370 nan 0.000 0.562 145 A N -0.895 121.955 122.820 0.050 0.000 2.024 145 A HA -0.179 4.141 4.320 0.000 0.000 0.220 145 A C 1.749 179.362 177.584 0.049 0.000 1.164 145 A CA 1.884 53.946 52.037 0.042 0.000 0.643 145 A CB -0.718 18.305 19.000 0.038 0.000 0.806 145 A HN 0.505 nan 8.150 nan 0.000 0.451 146 Q N -1.134 118.705 119.800 0.064 0.000 2.280 146 Q HA 0.152 4.492 4.340 0.000 0.000 0.228 146 Q C -0.671 175.374 176.000 0.076 0.000 0.857 146 Q CA -0.093 55.749 55.803 0.066 0.000 0.939 146 Q CB 0.524 29.302 28.738 0.066 0.000 1.114 146 Q HN 0.533 nan 8.270 nan 0.000 0.514 147 N N 0.404 119.162 118.700 0.097 0.000 2.448 147 N HA 0.066 4.806 4.740 0.000 0.000 0.279 147 N C 0.142 175.731 175.510 0.132 0.000 1.025 147 N CA 0.064 53.184 53.050 0.115 0.000 0.898 147 N CB 1.960 40.537 38.487 0.151 0.000 1.303 147 N HN 0.035 nan 8.380 nan 0.000 0.495 148 S N 0.900 116.694 115.700 0.157 0.000 2.442 148 S HA -0.088 4.382 4.470 0.000 0.000 0.236 148 S C 0.287 174.841 174.600 -0.077 0.000 1.007 148 S CA 1.028 59.272 58.200 0.073 0.000 0.965 148 S CB -0.202 63.087 63.200 0.147 0.000 0.773 148 S HN 0.617 nan 8.310 nan 0.000 0.504 149 H N 0.519 119.647 119.070 0.097 0.000 2.949 149 H HA 0.651 5.207 4.556 0.000 0.000 0.356 149 H C -0.455 174.955 175.328 0.136 0.000 1.212 149 H CA -0.510 55.587 56.048 0.081 0.000 1.136 149 H CB 1.416 31.199 29.762 0.035 0.000 1.869 149 H HN 0.232 nan 8.280 nan 0.000 0.556 150 S N 0.700 116.528 115.700 0.214 0.000 2.586 150 S HA 0.590 5.060 4.470 0.000 0.000 0.274 150 S C -0.906 173.772 174.600 0.130 0.000 1.281 150 S CA -0.593 57.671 58.200 0.107 0.000 1.035 150 S CB 0.347 63.534 63.200 -0.022 0.000 0.962 150 S HN 0.653 nan 8.310 nan 0.000 0.512 151 Y N -1.532 118.697 120.300 -0.119 0.000 2.625 151 Y HA 0.773 5.323 4.550 0.000 0.000 0.338 151 Y C -0.867 174.908 175.900 -0.209 0.000 1.123 151 Y CA -1.768 56.197 58.100 -0.225 0.000 1.046 151 Y CB 0.659 38.875 38.460 -0.407 0.000 1.299 151 Y HN 0.941 nan 8.280 nan 0.000 0.464 152 C N 2.889 122.104 119.300 -0.141 0.000 2.482 152 C HA 0.830 5.290 4.460 0.000 0.000 0.317 152 C C -1.483 173.363 174.990 -0.240 0.000 1.197 152 C CA -0.816 58.115 59.018 -0.145 0.000 1.432 152 C CB -0.488 27.382 27.740 0.216 0.000 2.062 152 C HN 0.662 nan 8.230 nan 0.000 0.471 153 F N 3.627 123.486 119.950 -0.152 0.000 2.422 153 F HA 0.706 5.233 4.527 0.000 0.000 0.333 153 F C 0.340 176.042 175.800 -0.163 0.000 1.095 153 F CA -0.207 57.585 58.000 -0.347 0.000 1.038 153 F CB 1.182 39.606 39.000 -0.959 0.000 1.156 153 F HN 0.741 nan 8.300 nan 0.000 0.483 154 E N 2.498 122.828 120.200 0.217 0.000 2.372 154 E HA 0.640 4.990 4.350 0.000 0.000 0.279 154 E C -2.007 174.786 176.600 0.322 0.000 0.946 154 E CA -0.648 55.909 56.400 0.262 0.000 0.769 154 E CB 2.094 31.895 29.700 0.169 0.000 1.230 154 E HN 0.622 nan 8.360 nan 0.000 0.442 155 I N 3.848 124.605 120.570 0.312 0.000 2.436 155 I HA 0.383 4.553 4.170 0.000 0.000 0.289 155 I C -0.855 175.281 176.117 0.031 0.000 1.010 155 I CA -0.735 60.613 61.300 0.080 0.000 1.098 155 I CB 1.511 39.507 38.000 -0.005 0.000 1.266 155 I HN 0.406 nan 8.210 nan 0.000 0.434 156 L N 6.084 127.263 121.223 -0.073 0.000 2.386 156 L HA 0.563 4.903 4.340 0.000 0.000 0.271 156 L C -0.583 176.401 176.870 0.190 0.000 0.993 156 L CA -0.615 54.245 54.840 0.033 0.000 0.819 156 L CB 2.082 44.065 42.059 -0.126 0.000 1.294 156 L HN 0.533 nan 8.230 nan 0.000 0.414 157 E N 1.961 122.358 120.200 0.329 0.000 2.195 157 E HA 0.381 4.731 4.350 0.000 0.000 0.271 157 E C -0.809 175.987 176.600 0.328 0.000 0.923 157 E CA -1.012 55.587 56.400 0.332 0.000 0.790 157 E CB 2.432 32.212 29.700 0.132 0.000 1.155 157 E HN 0.353 nan 8.360 nan 0.000 0.402 158 R N 2.883 123.393 120.500 0.016 0.000 2.458 158 R HA 0.029 4.369 4.340 0.000 0.000 0.303 158 R C 0.254 176.369 176.300 -0.308 0.000 1.013 158 R CA 0.296 56.014 56.100 -0.638 0.000 1.026 158 R CB 0.302 30.204 30.300 -0.662 0.000 0.948 158 R HN 0.433 nan 8.270 nan 0.000 0.417 159 R N 0.000 120.311 120.500 -0.315 0.000 2.786 159 R HA 0.000 4.340 4.340 0.000 0.000 0.208 159 R CA 0.000 56.007 56.100 -0.154 0.000 0.921 159 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535