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 1rar_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTSAAS SSNYcNQMMK SRNLTKDRcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.617 176.600 0.029 0.000 1.382 2 E CA 0.000 56.414 56.400 0.023 0.000 0.976 2 E CB 0.000 29.715 29.700 0.024 0.000 0.812 3 T N 0.624 115.198 114.554 0.033 0.000 2.813 3 T HA 0.477 4.830 4.350 0.005 0.000 0.297 3 T C 1.330 176.060 174.700 0.050 0.000 1.036 3 T CA 0.146 62.267 62.100 0.035 0.000 1.044 3 T CB 1.456 70.344 68.868 0.032 0.000 0.993 3 T HN 0.569 nan 8.240 nan 0.000 0.535 4 A N 1.552 124.400 122.820 0.046 0.000 1.902 4 A HA 0.157 4.480 4.320 0.005 0.000 0.217 4 A C 2.680 180.322 177.584 0.098 0.000 1.181 4 A CA 1.876 53.952 52.037 0.064 0.000 0.623 4 A CB -1.560 17.464 19.000 0.039 0.000 0.818 4 A HN 1.275 nan 8.150 nan 0.000 0.443 5 A N -0.232 122.631 122.820 0.072 0.000 1.902 5 A HA 0.166 4.489 4.320 0.005 0.000 0.217 5 A C 2.492 180.168 177.584 0.154 0.000 1.181 5 A CA 2.087 54.179 52.037 0.092 0.000 0.623 5 A CB -0.960 18.065 19.000 0.041 0.000 0.818 5 A HN 1.057 nan 8.150 nan 0.000 0.443 6 A N -0.342 122.543 122.820 0.108 0.000 1.930 6 A HA -0.126 4.197 4.320 0.005 0.000 0.217 6 A C 2.129 179.776 177.584 0.105 0.000 1.175 6 A CA 1.862 53.957 52.037 0.097 0.000 0.627 6 A CB -0.415 18.622 19.000 0.061 0.000 0.815 6 A HN 0.547 nan 8.150 nan 0.000 0.443 7 K N -1.359 119.108 120.400 0.112 0.000 2.057 7 K HA -0.161 4.162 4.320 0.005 0.000 0.207 7 K C 1.804 178.486 176.600 0.138 0.000 1.049 7 K CA 1.597 57.942 56.287 0.098 0.000 0.931 7 K CB -0.331 32.224 32.500 0.092 0.000 0.714 7 K HN 0.418 nan 8.250 nan 0.000 0.440 8 F N 2.246 122.253 119.950 0.096 0.000 2.102 8 F HA -0.183 4.348 4.527 0.005 0.000 0.298 8 F C 1.794 177.689 175.800 0.158 0.000 1.105 8 F CA 1.830 59.935 58.000 0.175 0.000 1.239 8 F CB -0.036 39.042 39.000 0.129 0.000 0.991 8 F HN 0.132 nan 8.300 nan 0.000 0.474 9 E N 0.019 120.337 120.200 0.196 0.000 2.031 9 E HA -0.271 4.082 4.350 0.005 0.000 0.193 9 E C 2.346 178.928 176.600 -0.030 0.000 0.994 9 E CA 1.439 57.894 56.400 0.091 0.000 0.800 9 E CB -0.352 29.434 29.700 0.142 0.000 0.752 9 E HN 0.378 nan 8.360 nan 0.000 0.447 10 R N 0.899 121.389 120.500 -0.016 0.000 2.081 10 R HA -0.186 4.157 4.340 0.005 0.000 0.235 10 R C 2.120 178.357 176.300 -0.105 0.000 1.131 10 R CA 1.699 57.777 56.100 -0.037 0.000 0.960 10 R CB 0.033 30.321 30.300 -0.019 0.000 0.856 10 R HN 0.232 nan 8.270 nan 0.000 0.436 11 Q N -1.570 118.079 119.800 -0.252 0.000 2.331 11 Q HA -0.065 4.278 4.340 0.005 0.000 0.203 11 Q C 0.902 176.259 176.000 -1.073 0.000 0.944 11 Q CA 0.765 56.217 55.803 -0.584 0.000 0.892 11 Q CB 0.450 28.804 28.738 -0.640 0.000 0.983 11 Q HN 0.596 nan 8.270 nan 0.000 0.482 12 H N -1.865 116.886 119.070 -0.532 0.000 3.360 12 H HA 0.243 4.802 4.556 0.005 0.000 0.262 12 H C 0.071 175.241 175.328 -0.263 0.000 1.149 12 H CA -0.038 55.629 56.048 -0.635 0.000 1.181 12 H CB 0.946 30.098 29.762 -1.016 0.000 1.564 12 H HN 0.096 nan 8.280 nan 0.000 0.565 13 M N 1.519 121.097 119.600 -0.037 0.000 2.209 13 M HA 0.192 4.675 4.480 0.005 0.000 0.355 13 M C -0.381 175.967 176.300 0.081 0.000 1.171 13 M CA -0.170 55.157 55.300 0.046 0.000 1.069 13 M CB 1.458 34.093 32.600 0.059 0.000 1.622 13 M HN -0.018 nan 8.290 nan 0.000 0.459 14 D N 1.320 121.745 120.400 0.041 0.000 2.517 14 D HA 0.299 4.942 4.640 0.005 0.000 0.263 14 D C -0.071 176.286 176.300 0.094 0.000 1.233 14 D CA -0.079 53.937 54.000 0.027 0.000 0.849 14 D CB 0.719 41.506 40.800 -0.022 0.000 1.261 14 D HN 0.424 nan 8.370 nan 0.000 0.516 15 S N -0.142 115.607 115.700 0.082 0.000 2.562 15 S HA -0.073 4.400 4.470 0.005 0.000 0.221 15 S C 1.811 176.463 174.600 0.087 0.000 0.975 15 S CA 0.520 58.776 58.200 0.093 0.000 0.918 15 S CB 0.104 63.346 63.200 0.070 0.000 0.772 15 S HN 0.520 nan 8.310 nan 0.000 0.531 16 S N 1.445 117.192 115.700 0.079 0.000 2.562 16 S HA 0.038 4.511 4.470 0.005 0.000 0.221 16 S C 0.806 175.441 174.600 0.058 0.000 0.975 16 S CA 0.219 58.452 58.200 0.055 0.000 0.918 16 S CB -0.389 62.830 63.200 0.032 0.000 0.772 16 S HN 0.517 nan 8.310 nan 0.000 0.531 17 T N -1.220 113.392 114.554 0.096 0.000 2.900 17 T HA 0.587 4.940 4.350 0.005 0.000 0.295 17 T C 0.655 175.335 174.700 -0.033 0.000 1.044 17 T CA -0.102 62.011 62.100 0.022 0.000 0.995 17 T CB 1.766 70.637 68.868 0.005 0.000 1.072 17 T HN 0.126 nan 8.240 nan 0.000 0.473 18 S N 0.692 116.318 115.700 -0.123 0.000 2.501 18 S HA 0.565 5.038 4.470 0.005 0.000 0.220 18 S C 0.800 175.188 174.600 -0.354 0.000 0.997 18 S CA 0.081 58.199 58.200 -0.136 0.000 0.919 18 S CB -0.272 62.881 63.200 -0.078 0.000 0.778 18 S HN 1.624 nan 8.310 nan 0.000 0.523 19 A N 0.239 122.714 122.820 -0.574 0.000 2.594 19 A HA 0.737 5.060 4.320 0.005 0.000 0.296 19 A C -0.449 176.726 177.584 -0.682 0.000 1.056 19 A CA -0.495 51.113 52.037 -0.715 0.000 0.693 19 A CB 0.146 18.946 19.000 -0.334 0.000 1.278 19 A HN 1.096 nan 8.150 nan 0.000 0.408 20 A N 1.618 123.993 122.820 -0.741 0.000 2.563 20 A HA 0.415 4.738 4.320 0.005 0.000 0.256 20 A C 1.544 178.934 177.584 -0.324 0.000 1.056 20 A CA 0.725 52.327 52.037 -0.726 0.000 0.775 20 A CB -0.663 18.004 19.000 -0.556 0.000 0.973 20 A HN 2.174 nan 8.150 nan 0.000 0.516 21 S N 2.850 118.432 115.700 -0.196 0.000 2.378 21 S HA -0.085 4.388 4.470 0.005 0.000 0.221 21 S C 1.107 175.693 174.600 -0.024 0.000 1.037 21 S CA 1.323 59.490 58.200 -0.056 0.000 1.069 21 S CB -0.808 62.417 63.200 0.042 0.000 1.006 21 S HN 1.871 nan 8.310 nan 0.000 0.423 22 S N 0.053 115.772 115.700 0.031 0.000 2.811 22 S HA 0.588 5.061 4.470 0.005 0.000 0.311 22 S C 0.872 175.513 174.600 0.068 0.000 1.152 22 S CA -0.124 58.098 58.200 0.038 0.000 0.864 22 S CB 1.178 64.403 63.200 0.041 0.000 1.226 22 S HN 0.658 nan 8.310 nan 0.000 0.541 23 S N -0.048 115.686 115.700 0.056 0.000 2.507 23 S HA -0.056 4.417 4.470 0.005 0.000 0.235 23 S C 1.003 175.658 174.600 0.091 0.000 0.988 23 S CA 1.328 59.569 58.200 0.069 0.000 0.944 23 S CB -0.865 62.364 63.200 0.049 0.000 0.762 23 S HN 0.733 nan 8.310 nan 0.000 0.526 24 N N -0.113 118.638 118.700 0.086 0.000 2.280 24 N HA 0.159 4.902 4.740 0.005 0.000 0.192 24 N C 0.942 176.496 175.510 0.074 0.000 1.109 24 N CA -0.242 52.851 53.050 0.071 0.000 0.855 24 N CB -0.340 38.169 38.487 0.037 0.000 0.974 24 N HN 0.501 nan 8.380 nan 0.000 0.482 25 Y N 0.177 120.469 120.300 -0.013 0.000 2.114 25 Y HA -0.348 4.205 4.550 0.006 0.000 0.282 25 Y C 2.025 177.885 175.900 -0.066 0.000 1.165 25 Y CA 1.797 59.869 58.100 -0.047 0.000 1.148 25 Y CB -0.573 37.863 38.460 -0.039 0.000 0.972 25 Y HN 0.161 nan 8.280 nan 0.000 0.504 26 c N 0.872 119.527 118.600 0.092 0.000 2.429 26 c HA -0.174 4.399 4.570 0.005 0.000 0.277 26 c C 2.526 176.534 174.090 -0.135 0.000 1.262 26 c CA 1.207 57.519 56.329 -0.029 0.000 1.733 26 c CB -1.376 41.218 42.510 0.140 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.483 27 N N 0.697 119.401 118.700 0.006 0.000 2.069 27 N HA -0.175 4.569 4.740 0.005 0.000 0.191 27 N C 1.871 177.334 175.510 -0.080 0.000 1.031 27 N CA 1.229 54.305 53.050 0.043 0.000 0.852 27 N CB -0.736 37.798 38.487 0.079 0.000 1.018 27 N HN 0.626 nan 8.380 nan 0.000 0.423 28 Q N 0.338 120.049 119.800 -0.148 0.000 2.020 28 Q HA -0.076 4.267 4.340 0.005 0.000 0.202 28 Q C 1.778 177.603 176.000 -0.292 0.000 0.982 28 Q CA 1.131 56.815 55.803 -0.198 0.000 0.838 28 Q CB -0.066 28.548 28.738 -0.207 0.000 0.899 28 Q HN 0.258 nan 8.270 nan 0.000 0.423 29 M N -0.057 119.241 119.600 -0.504 0.000 2.175 29 M HA -0.121 4.362 4.480 0.005 0.000 0.264 29 M C 2.197 178.302 176.300 -0.326 0.000 1.063 29 M CA 1.084 56.017 55.300 -0.612 0.000 1.119 29 M CB -0.786 31.062 32.600 -1.253 0.000 1.377 29 M HN 0.264 nan 8.290 nan 0.000 0.415 30 M N -0.242 119.201 119.600 -0.260 0.000 2.213 30 M HA -0.166 4.317 4.480 0.005 0.000 0.263 30 M C 1.956 178.192 176.300 -0.105 0.000 1.062 30 M CA 1.486 56.670 55.300 -0.194 0.000 1.105 30 M CB -1.103 31.197 32.600 -0.499 0.000 1.385 30 M HN 0.263 nan 8.290 nan 0.000 0.417 31 K N 0.193 120.534 120.400 -0.099 0.000 2.044 31 K HA -0.054 4.269 4.320 0.005 0.000 0.204 31 K C 2.187 178.750 176.600 -0.062 0.000 1.049 31 K CA 1.629 57.888 56.287 -0.048 0.000 0.945 31 K CB -0.105 32.373 32.500 -0.036 0.000 0.724 31 K HN 0.365 nan 8.250 nan 0.000 0.440 32 S N 0.792 116.430 115.700 -0.104 0.000 2.423 32 S HA -0.052 4.421 4.470 0.005 0.000 0.231 32 S C 1.674 176.226 174.600 -0.079 0.000 1.014 32 S CA 0.683 58.826 58.200 -0.095 0.000 0.965 32 S CB -0.032 63.091 63.200 -0.128 0.000 0.785 32 S HN 0.110 nan 8.310 nan 0.000 0.495 33 R N 1.610 122.063 120.500 -0.077 0.000 2.320 33 R HA 0.254 4.597 4.340 0.005 0.000 0.211 33 R C -0.048 176.234 176.300 -0.029 0.000 0.931 33 R CA 0.036 56.112 56.100 -0.040 0.000 1.071 33 R CB -1.153 29.153 30.300 0.010 0.000 1.025 33 R HN 0.463 nan 8.270 nan 0.000 0.495 34 N N 0.332 119.017 118.700 -0.025 0.000 2.776 34 N HA -0.172 4.571 4.740 0.005 0.000 0.249 34 N C 0.152 175.661 175.510 -0.002 0.000 1.111 34 N CA 0.544 53.590 53.050 -0.007 0.000 0.711 34 N CB -1.479 37.004 38.487 -0.007 0.000 1.065 34 N HN 0.281 nan 8.380 nan 0.000 0.556 35 L N -0.338 120.880 121.223 -0.008 0.000 2.628 35 L HA 0.130 4.473 4.340 0.005 0.000 0.229 35 L C 1.690 178.594 176.870 0.056 0.000 1.137 35 L CA 1.075 55.911 54.840 -0.007 0.000 0.909 35 L CB 0.065 42.086 42.059 -0.062 0.000 1.137 35 L HN 0.273 nan 8.230 nan 0.000 0.470 36 T N -6.021 108.588 114.554 0.093 0.000 3.091 36 T HA 0.104 4.457 4.350 0.005 0.000 0.277 36 T C 1.544 176.404 174.700 0.267 0.000 0.996 36 T CA -0.426 61.792 62.100 0.197 0.000 0.897 36 T CB 0.397 69.382 68.868 0.195 0.000 1.109 36 T HN -0.102 nan 8.240 nan 0.000 0.534 37 K N 2.120 122.614 120.400 0.157 0.000 1.969 37 K HA -0.123 4.200 4.320 0.005 0.000 0.223 37 K C 1.101 177.803 176.600 0.171 0.000 1.048 37 K CA 2.041 58.415 56.287 0.144 0.000 0.983 37 K CB -0.478 32.059 32.500 0.061 0.000 0.738 37 K HN 0.319 nan 8.250 nan 0.000 0.446 38 D N 0.267 120.666 120.400 -0.002 0.000 2.349 38 D HA -0.006 4.637 4.640 0.005 0.000 0.214 38 D C 0.391 176.319 176.300 -0.620 0.000 1.063 38 D CA 0.234 54.117 54.000 -0.194 0.000 0.847 38 D CB 0.562 41.294 40.800 -0.114 0.000 0.933 38 D HN 0.266 nan 8.370 nan 0.000 0.513 39 R N -1.036 119.171 120.500 -0.488 0.000 2.789 39 R HA 0.219 4.562 4.340 0.005 0.000 0.279 39 R C -1.581 174.727 176.300 0.013 0.000 1.010 39 R CA -0.662 55.133 56.100 -0.507 0.000 0.855 39 R CB -0.170 29.945 30.300 -0.309 0.000 1.312 39 R HN -0.159 nan 8.270 nan 0.000 0.479 40 c N 1.615 120.281 118.600 0.109 0.000 2.281 40 c HA 0.386 4.959 4.570 0.005 0.000 0.336 40 c C 0.701 174.892 174.090 0.168 0.000 1.217 40 c CA -0.491 55.966 56.329 0.213 0.000 1.730 40 c CB -0.324 42.280 42.510 0.157 0.000 2.338 40 c HN 0.620 nan 8.230 nan 0.000 0.521 41 K N 5.720 126.242 120.400 0.203 0.000 2.436 41 K HA 0.058 4.381 4.320 0.005 0.000 0.282 41 K C -1.071 175.666 176.600 0.228 0.000 1.044 41 K CA -0.715 55.654 56.287 0.137 0.000 1.028 41 K CB 0.867 33.400 32.500 0.055 0.000 0.919 41 K HN 0.430 nan 8.250 nan 0.000 0.474 42 P HA -0.083 nan 4.420 nan 0.000 0.219 42 P C -0.301 177.106 177.300 0.177 0.000 1.150 42 P CA 0.664 63.844 63.100 0.133 0.000 0.814 42 P CB 0.329 32.069 31.700 0.067 0.000 0.787 43 V N -0.346 119.647 119.914 0.132 0.000 2.851 43 V HA 0.485 4.608 4.120 0.005 0.000 0.307 43 V C -0.959 175.137 176.094 0.003 0.000 1.129 43 V CA -0.623 61.733 62.300 0.094 0.000 0.932 43 V CB 1.890 33.757 31.823 0.075 0.000 1.024 43 V HN 0.003 nan 8.190 nan 0.000 0.426 44 N N 1.043 119.697 118.700 -0.077 0.000 2.452 44 N HA 0.575 5.318 4.740 0.005 0.000 0.277 44 N C -1.236 174.041 175.510 -0.389 0.000 1.078 44 N CA -0.255 52.626 53.050 -0.282 0.000 0.947 44 N CB 2.307 40.529 38.487 -0.442 0.000 1.655 44 N HN 0.664 nan 8.380 nan 0.000 0.490 45 T N 2.882 117.132 114.554 -0.506 0.000 2.771 45 T HA 0.486 4.839 4.350 0.005 0.000 0.281 45 T C -0.818 173.459 174.700 -0.705 0.000 0.982 45 T CA -0.147 61.602 62.100 -0.585 0.000 0.978 45 T CB 0.075 68.399 68.868 -0.906 0.000 0.930 45 T HN 0.233 nan 8.240 nan 0.000 0.447 46 F N 1.835 121.623 119.950 -0.271 0.000 2.421 46 F HA 0.553 5.083 4.527 0.004 0.000 0.337 46 F C 0.175 175.746 175.800 -0.382 0.000 1.105 46 F CA -1.013 56.812 58.000 -0.292 0.000 1.049 46 F CB 1.291 40.179 39.000 -0.187 0.000 1.139 46 F HN 0.181 nan 8.300 nan 0.000 0.479 47 V N 3.253 123.080 119.914 -0.145 0.000 2.398 47 V HA 0.225 4.348 4.120 0.005 0.000 0.286 47 V C -0.065 175.907 176.094 -0.202 0.000 1.026 47 V CA -0.845 61.385 62.300 -0.115 0.000 0.868 47 V CB 1.075 32.944 31.823 0.077 0.000 0.982 47 V HN 0.659 nan 8.190 nan 0.000 0.443 48 H N 4.069 123.189 119.070 0.083 0.000 2.557 48 H HA 0.455 5.014 4.556 0.005 0.000 0.236 48 H C -0.245 175.112 175.328 0.049 0.000 1.676 48 H CA -0.162 55.917 56.048 0.051 0.000 1.197 48 H CB 0.303 30.067 29.762 0.004 0.000 1.604 48 H HN 0.640 nan 8.280 nan 0.000 0.509 49 E N 0.642 120.918 120.200 0.126 0.000 2.433 49 E HA 0.197 4.550 4.350 0.005 0.000 0.273 49 E C -0.011 176.642 176.600 0.089 0.000 0.950 49 E CA -0.805 55.656 56.400 0.101 0.000 0.796 49 E CB 1.851 31.606 29.700 0.092 0.000 1.330 49 E HN 0.324 nan 8.360 nan 0.000 0.455 50 S N 0.168 115.912 115.700 0.073 0.000 2.573 50 S HA -0.004 4.469 4.470 0.005 0.000 0.277 50 S C 1.207 175.852 174.600 0.074 0.000 1.346 50 S CA -0.477 57.762 58.200 0.065 0.000 1.034 50 S CB 0.520 63.751 63.200 0.051 0.000 0.879 50 S HN 0.545 nan 8.310 nan 0.000 0.528 51 L N 2.730 123.998 121.223 0.074 0.000 2.042 51 L HA 0.007 4.350 4.340 0.005 0.000 0.210 51 L C 2.627 179.537 176.870 0.066 0.000 1.076 51 L CA 2.442 57.334 54.840 0.086 0.000 0.749 51 L CB -1.614 40.493 42.059 0.080 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.845 122.004 122.820 0.048 0.000 1.908 52 A HA -0.259 4.064 4.320 0.005 0.000 0.218 52 A C 2.010 179.611 177.584 0.029 0.000 1.181 52 A CA 2.076 54.132 52.037 0.033 0.000 0.627 52 A CB -0.900 18.117 19.000 0.029 0.000 0.818 52 A HN 0.536 nan 8.150 nan 0.000 0.445 53 D N -0.707 119.717 120.400 0.040 0.000 2.178 53 D HA -0.057 4.586 4.640 0.005 0.000 0.202 53 D C 1.991 178.312 176.300 0.034 0.000 0.974 53 D CA 1.193 55.215 54.000 0.038 0.000 0.841 53 D CB -0.168 40.661 40.800 0.048 0.000 0.953 53 D HN 0.236 nan 8.370 nan 0.000 0.478 54 V N 0.448 120.396 119.914 0.057 0.000 2.407 54 V HA -0.180 3.943 4.120 0.005 0.000 0.245 54 V C 2.353 178.444 176.094 -0.004 0.000 1.041 54 V CA 1.298 63.638 62.300 0.067 0.000 1.040 54 V CB -0.437 31.486 31.823 0.167 0.000 0.671 54 V HN 0.155 nan 8.190 nan 0.000 0.455 55 Q N 0.109 119.905 119.800 -0.007 0.000 2.124 55 Q HA -0.164 4.179 4.340 0.005 0.000 0.202 55 Q C 2.341 178.291 176.000 -0.084 0.000 0.977 55 Q CA 1.699 57.465 55.803 -0.062 0.000 0.850 55 Q CB -0.416 28.303 28.738 -0.032 0.000 0.901 55 Q HN 0.664 nan 8.270 nan 0.000 0.429 56 A N 0.266 123.054 122.820 -0.053 0.000 2.125 56 A HA -0.113 4.210 4.320 0.005 0.000 0.219 56 A C 2.197 179.711 177.584 -0.116 0.000 1.156 56 A CA 0.937 52.936 52.037 -0.062 0.000 0.671 56 A CB -0.428 18.558 19.000 -0.023 0.000 0.794 56 A HN 0.218 nan 8.150 nan 0.000 0.459 57 V N -0.978 118.859 119.914 -0.128 0.000 2.594 57 V HA -0.298 3.825 4.120 0.005 0.000 0.253 57 V C 2.301 178.236 176.094 -0.265 0.000 1.069 57 V CA 1.784 63.981 62.300 -0.170 0.000 1.082 57 V CB -1.118 30.637 31.823 -0.113 0.000 0.680 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N 0.923 119.316 118.600 -0.345 0.000 2.443 58 c HA -0.035 4.538 4.570 0.005 0.000 0.290 58 c C 2.367 176.056 174.090 -0.668 0.000 1.476 58 c CA 1.111 57.054 56.329 -0.644 0.000 1.772 58 c CB -1.692 40.535 42.510 -0.472 0.000 1.714 58 c HN 0.734 nan 8.230 nan 0.000 0.562 59 S N -1.696 113.791 115.700 -0.355 0.000 2.663 59 S HA 0.219 4.692 4.470 0.005 0.000 0.243 59 S C 0.289 174.813 174.600 -0.128 0.000 1.009 59 S CA -0.398 57.684 58.200 -0.197 0.000 0.988 59 S CB 0.059 63.208 63.200 -0.086 0.000 0.896 59 S HN 0.693 nan 8.310 nan 0.000 0.502 60 Q N 1.128 120.802 119.800 -0.210 0.000 2.997 60 Q HA 0.425 4.768 4.340 0.005 0.000 0.195 60 Q C -0.540 175.423 176.000 -0.063 0.000 1.138 60 Q CA -0.932 54.618 55.803 -0.422 0.000 0.552 60 Q CB 0.177 28.408 28.738 -0.845 0.000 4.881 60 Q HN 0.108 nan 8.270 nan 0.000 0.330 61 K N 2.332 122.645 120.400 -0.145 0.000 2.382 61 K HA -0.008 4.316 4.320 0.005 0.000 0.286 61 K C -0.458 176.171 176.600 0.049 0.000 1.062 61 K CA 0.296 56.642 56.287 0.098 0.000 1.000 61 K CB -0.261 32.311 32.500 0.120 0.000 0.954 61 K HN 0.387 nan 8.250 nan 0.000 0.470 62 N N 4.005 122.705 118.700 -0.001 0.000 2.452 62 N HA 0.162 4.905 4.740 0.005 0.000 0.266 62 N C -0.665 174.688 175.510 -0.261 0.000 1.175 62 N CA -0.262 52.570 53.050 -0.363 0.000 0.945 62 N CB 0.531 38.876 38.487 -0.236 0.000 1.063 62 N HN 0.351 nan 8.380 nan 0.000 0.472 63 V N 0.366 120.079 119.914 -0.336 0.000 3.167 63 V HA 0.850 4.973 4.120 0.005 0.000 0.310 63 V C -0.280 175.693 176.094 -0.201 0.000 1.207 63 V CA -1.176 61.003 62.300 -0.201 0.000 1.059 63 V CB 0.967 32.702 31.823 -0.147 0.000 1.079 63 V HN 0.675 nan 8.190 nan 0.000 0.446 64 A N 0.200 122.942 122.820 -0.130 0.000 2.340 64 A HA 0.668 4.991 4.320 0.005 0.000 0.268 64 A C 0.303 177.830 177.584 -0.094 0.000 1.100 64 A CA -0.221 51.754 52.037 -0.104 0.000 0.803 64 A CB 0.213 19.171 19.000 -0.069 0.000 1.043 64 A HN 1.195 nan 8.150 nan 0.000 0.488 65 c N 1.006 119.561 118.600 -0.075 0.000 2.520 65 c HA 0.240 4.813 4.570 0.005 0.000 0.376 65 c C 1.962 176.036 174.090 -0.027 0.000 1.268 65 c CA -0.495 55.805 56.329 -0.049 0.000 2.414 65 c CB 0.351 42.851 42.510 -0.017 0.000 2.521 65 c HN 1.046 nan 8.230 nan 0.000 0.618 66 K N 1.472 121.865 120.400 -0.012 0.000 2.211 66 K HA -0.169 4.154 4.320 0.005 0.000 0.204 66 K C 1.558 178.163 176.600 0.009 0.000 1.047 66 K CA 1.879 58.166 56.287 -0.000 0.000 0.935 66 K CB -0.169 32.339 32.500 0.014 0.000 0.728 66 K HN 0.782 nan 8.250 nan 0.000 0.452 67 N N -0.543 118.168 118.700 0.017 0.000 2.515 67 N HA -0.038 4.705 4.740 0.005 0.000 0.185 67 N C 1.030 176.540 175.510 0.000 0.000 1.109 67 N CA 1.197 54.255 53.050 0.013 0.000 0.903 67 N CB 0.517 39.017 38.487 0.020 0.000 0.969 67 N HN 0.212 nan 8.380 nan 0.000 0.450 68 G N -1.167 107.628 108.800 -0.008 0.000 2.213 68 G HA2 -0.274 3.689 3.960 0.005 0.000 0.226 68 G HA3 -0.274 3.689 3.960 0.005 0.000 0.226 68 G C -0.185 174.703 174.900 -0.019 0.000 0.992 68 G CA 0.105 45.196 45.100 -0.014 0.000 0.632 68 G HN 0.499 nan 8.290 nan 0.000 0.511 69 Q N 0.364 120.154 119.800 -0.017 0.000 2.443 69 Q HA 0.501 4.844 4.340 0.005 0.000 0.232 69 Q C 1.043 177.020 176.000 -0.038 0.000 1.026 69 Q CA 0.733 56.526 55.803 -0.018 0.000 0.924 69 Q CB 0.607 29.341 28.738 -0.006 0.000 1.256 69 Q HN 0.476 nan 8.270 nan 0.000 0.519 70 T N -2.056 112.475 114.554 -0.040 0.000 3.308 70 T HA 0.125 4.478 4.350 0.005 0.000 0.270 70 T C 0.103 174.743 174.700 -0.100 0.000 0.992 70 T CA -0.642 61.410 62.100 -0.080 0.000 0.931 70 T CB -0.312 68.517 68.868 -0.066 0.000 1.142 70 T HN 0.625 nan 8.240 nan 0.000 0.525 71 N N 0.034 118.698 118.700 -0.061 0.000 2.273 71 N HA 0.154 4.897 4.740 0.005 0.000 0.231 71 N C -0.330 175.138 175.510 -0.070 0.000 1.134 71 N CA -0.416 52.649 53.050 0.024 0.000 0.856 71 N CB -0.518 38.048 38.487 0.132 0.000 1.068 71 N HN 0.305 nan 8.380 nan 0.000 0.510 72 c N 0.771 119.206 118.600 -0.276 0.000 2.364 72 c HA 0.572 5.145 4.570 0.005 0.000 0.356 72 c C -0.725 172.997 174.090 -0.612 0.000 1.201 72 c CA -0.228 55.947 56.329 -0.256 0.000 2.227 72 c CB -0.431 41.969 42.510 -0.184 0.000 2.387 72 c HN 0.409 nan 8.230 nan 0.000 0.546 73 Y N 0.778 121.003 120.300 -0.126 0.000 2.470 73 Y HA 0.453 5.006 4.550 0.005 0.000 0.341 73 Y C -0.085 175.721 175.900 -0.157 0.000 1.021 73 Y CA -0.465 57.558 58.100 -0.128 0.000 1.025 73 Y CB 1.153 39.533 38.460 -0.134 0.000 1.266 73 Y HN 0.605 nan 8.280 nan 0.000 0.448 74 Q N 2.093 121.879 119.800 -0.024 0.000 2.271 74 Q HA 0.501 4.844 4.340 0.005 0.000 0.258 74 Q C -0.576 175.387 176.000 -0.062 0.000 0.936 74 Q CA -0.850 54.923 55.803 -0.051 0.000 0.909 74 Q CB 1.200 29.900 28.738 -0.063 0.000 1.253 74 Q HN 0.789 nan 8.270 nan 0.000 0.440 75 S N 3.279 118.968 115.700 -0.017 0.000 2.533 75 S HA 0.029 4.502 4.470 0.005 0.000 0.282 75 S C 0.412 175.100 174.600 0.147 0.000 1.304 75 S CA -0.355 57.840 58.200 -0.009 0.000 1.063 75 S CB 0.318 63.546 63.200 0.047 0.000 0.881 75 S HN 0.649 nan 8.310 nan 0.000 0.493 76 Y N 2.470 122.850 120.300 0.134 0.000 2.224 76 Y HA -0.018 4.536 4.550 0.005 0.000 0.289 76 Y C 1.934 177.966 175.900 0.221 0.000 1.146 76 Y CA 0.837 59.022 58.100 0.141 0.000 1.182 76 Y CB -0.986 37.524 38.460 0.083 0.000 0.983 76 Y HN 0.892 nan 8.280 nan 0.000 0.524 77 S N -0.627 115.247 115.700 0.291 0.000 2.681 77 S HA 0.489 4.962 4.470 0.005 0.000 0.299 77 S C 0.134 174.675 174.600 -0.099 0.000 1.113 77 S CA -0.449 57.822 58.200 0.118 0.000 1.013 77 S CB 1.685 64.943 63.200 0.096 0.000 1.076 77 S HN 0.252 nan 8.310 nan 0.000 0.534 78 T N 0.008 114.402 114.554 -0.267 0.000 2.882 78 T HA 0.599 4.952 4.350 0.005 0.000 0.287 78 T C -0.071 174.565 174.700 -0.107 0.000 1.014 78 T CA -0.631 61.263 62.100 -0.343 0.000 1.049 78 T CB 0.073 68.749 68.868 -0.320 0.000 1.001 78 T HN 0.698 nan 8.240 nan 0.000 0.525 79 M N 1.553 121.123 119.600 -0.050 0.000 2.572 79 M HA 0.385 4.868 4.480 0.005 0.000 0.299 79 M C 0.041 176.374 176.300 0.055 0.000 1.205 79 M CA -0.918 54.398 55.300 0.027 0.000 0.876 79 M CB 2.650 35.289 32.600 0.065 0.000 1.728 79 M HN 0.751 nan 8.290 nan 0.000 0.458 80 S N 3.190 118.941 115.700 0.085 0.000 2.481 80 S HA 0.578 5.051 4.470 0.005 0.000 0.276 80 S C -0.647 174.085 174.600 0.220 0.000 1.247 80 S CA -0.572 57.703 58.200 0.126 0.000 1.053 80 S CB -0.323 62.939 63.200 0.104 0.000 0.925 80 S HN 0.552 nan 8.310 nan 0.000 0.491 81 I N 1.851 122.540 120.570 0.198 0.000 3.074 81 I HA 0.744 4.917 4.170 0.005 0.000 0.310 81 I C -1.048 175.165 176.117 0.161 0.000 1.153 81 I CA -0.766 60.628 61.300 0.157 0.000 0.993 81 I CB 2.519 40.585 38.000 0.111 0.000 1.237 81 I HN 0.360 nan 8.210 nan 0.000 0.443 82 T N 1.853 116.480 114.554 0.121 0.000 2.881 82 T HA 0.296 4.650 4.350 0.005 0.000 0.291 82 T C -1.196 173.574 174.700 0.115 0.000 0.990 82 T CA -0.214 61.966 62.100 0.134 0.000 0.976 82 T CB 1.195 70.149 68.868 0.143 0.000 0.970 82 T HN 0.697 nan 8.240 nan 0.000 0.438 83 D N 1.577 122.030 120.400 0.088 0.000 2.225 83 D HA 0.401 5.044 4.640 0.005 0.000 0.248 83 D C -0.646 175.724 176.300 0.116 0.000 1.096 83 D CA -0.344 53.693 54.000 0.062 0.000 0.863 83 D CB 0.586 41.421 40.800 0.058 0.000 1.156 83 D HN 0.501 nan 8.370 nan 0.000 0.450 84 c N 5.192 123.853 118.600 0.101 0.000 2.281 84 c HA 0.612 5.185 4.570 0.005 0.000 0.323 84 c C 0.011 174.231 174.090 0.218 0.000 1.270 84 c CA -0.817 55.602 56.329 0.151 0.000 1.559 84 c CB -0.210 42.327 42.510 0.044 0.000 2.239 84 c HN 0.487 nan 8.230 nan 0.000 0.488 85 R N 2.007 122.697 120.500 0.318 0.000 2.574 85 R HA 0.344 4.687 4.340 0.005 0.000 0.288 85 R C -0.661 175.757 176.300 0.196 0.000 1.004 85 R CA -0.565 55.694 56.100 0.265 0.000 0.895 85 R CB 1.982 32.360 30.300 0.130 0.000 1.191 85 R HN 0.738 nan 8.270 nan 0.000 0.444 86 E N 1.861 122.063 120.200 0.003 0.000 2.413 86 E HA -0.014 4.339 4.350 0.005 0.000 0.263 86 E C 0.128 176.646 176.600 -0.137 0.000 1.015 86 E CA 0.499 56.704 56.400 -0.325 0.000 0.916 86 E CB 0.793 30.314 29.700 -0.298 0.000 0.947 86 E HN 0.479 nan 8.360 nan 0.000 0.440 87 T N -0.222 114.241 114.554 -0.151 0.000 2.913 87 T HA 0.233 4.586 4.350 0.005 0.000 0.287 87 T C 1.408 176.070 174.700 -0.063 0.000 1.008 87 T CA -0.457 61.602 62.100 -0.068 0.000 1.067 87 T CB 1.588 70.427 68.868 -0.049 0.000 0.996 87 T HN 0.503 nan 8.240 nan 0.000 0.513 88 G N 1.114 109.893 108.800 -0.034 0.000 2.507 88 G HA2 -0.233 3.731 3.960 0.005 0.000 0.221 88 G HA3 -0.233 3.731 3.960 0.005 0.000 0.221 88 G C 1.634 176.515 174.900 -0.032 0.000 1.119 88 G CA 0.995 46.080 45.100 -0.026 0.000 0.751 88 G HN 0.706 nan 8.290 nan 0.000 0.574 89 S N 0.051 115.730 115.700 -0.036 0.000 2.338 89 S HA 0.008 4.481 4.470 0.005 0.000 0.218 89 S C 1.583 176.156 174.600 -0.045 0.000 1.032 89 S CA 0.610 58.789 58.200 -0.034 0.000 0.999 89 S CB -0.392 62.789 63.200 -0.032 0.000 0.905 89 S HN 0.485 nan 8.310 nan 0.000 0.439 90 S N 1.821 117.477 115.700 -0.073 0.000 2.806 90 S HA -0.099 4.374 4.470 0.005 0.000 0.334 90 S C -0.305 174.262 174.600 -0.055 0.000 1.226 90 S CA 0.598 58.742 58.200 -0.093 0.000 1.017 90 S CB -0.114 62.973 63.200 -0.190 0.000 0.712 90 S HN 0.432 nan 8.310 nan 0.000 0.491 91 K N 3.774 124.155 120.400 -0.032 0.000 2.575 91 K HA 0.139 4.462 4.320 0.005 0.000 0.255 91 K C -1.420 175.204 176.600 0.040 0.000 0.953 91 K CA -0.747 55.550 56.287 0.016 0.000 0.840 91 K CB 0.672 33.180 32.500 0.013 0.000 1.303 91 K HN 0.660 nan 8.250 nan 0.000 0.438 92 Y N 5.718 126.004 120.300 -0.023 0.000 2.904 92 Y HA -0.017 4.533 4.550 -0.000 0.000 0.336 92 Y C -1.416 174.480 175.900 -0.006 0.000 1.263 92 Y CA -0.144 57.951 58.100 -0.008 0.000 1.547 92 Y CB 0.840 39.300 38.460 -0.001 0.000 1.272 92 Y HN 0.491 nan 8.280 nan 0.000 0.596 93 P HA 0.107 nan 4.420 nan 0.000 0.261 93 P C -0.963 176.086 177.300 -0.417 0.000 1.352 93 P CA 0.256 62.713 63.100 -1.072 0.000 0.891 93 P CB 0.104 31.130 31.700 -1.123 0.000 1.383 94 N N 0.152 118.728 118.700 -0.208 0.000 3.229 94 N HA 0.128 4.871 4.740 0.005 0.000 0.275 94 N C -0.426 175.047 175.510 -0.063 0.000 1.225 94 N CA -0.203 52.783 53.050 -0.107 0.000 1.119 94 N CB -0.397 38.042 38.487 -0.079 0.000 1.392 94 N HN 0.117 nan 8.380 nan 0.000 0.520 95 c N 1.501 120.084 118.600 -0.028 0.000 2.648 95 c HA 0.553 5.126 4.570 0.005 0.000 0.419 95 c C 0.965 175.028 174.090 -0.045 0.000 1.352 95 c CA -0.717 55.603 56.329 -0.015 0.000 1.816 95 c CB -1.347 41.267 42.510 0.172 0.000 2.598 95 c HN 0.570 nan 8.230 nan 0.000 0.598 96 A N 3.570 126.252 122.820 -0.231 0.000 2.371 96 A HA 0.821 5.144 4.320 0.005 0.000 0.311 96 A C -1.391 175.971 177.584 -0.369 0.000 1.068 96 A CA -0.373 51.579 52.037 -0.142 0.000 0.744 96 A CB 0.740 19.692 19.000 -0.081 0.000 1.239 96 A HN 0.796 nan 8.150 nan 0.000 0.435 97 Y N 0.640 120.958 120.300 0.030 0.000 2.499 97 Y HA 0.519 5.072 4.550 0.005 0.000 0.347 97 Y C 0.267 176.197 175.900 0.049 0.000 0.987 97 Y CA -0.650 57.476 58.100 0.043 0.000 1.044 97 Y CB 2.236 40.730 38.460 0.056 0.000 1.245 97 Y HN 0.701 nan 8.280 nan 0.000 0.461 98 K N 1.483 122.006 120.400 0.203 0.000 2.201 98 K HA 0.427 4.750 4.320 0.005 0.000 0.278 98 K C -0.987 175.715 176.600 0.170 0.000 1.027 98 K CA -0.277 56.095 56.287 0.142 0.000 0.909 98 K CB 0.713 33.269 32.500 0.093 0.000 1.062 98 K HN 0.711 nan 8.250 nan 0.000 0.465 99 T N 3.239 117.880 114.554 0.146 0.000 2.749 99 T HA 0.228 4.581 4.350 0.005 0.000 0.287 99 T C -0.853 173.904 174.700 0.097 0.000 0.970 99 T CA -0.397 61.793 62.100 0.148 0.000 0.980 99 T CB 1.232 70.197 68.868 0.162 0.000 0.924 99 T HN 0.528 nan 8.240 nan 0.000 0.456 100 T N 3.694 118.302 114.554 0.089 0.000 2.864 100 T HA 0.357 4.711 4.350 0.005 0.000 0.299 100 T C -0.312 174.414 174.700 0.043 0.000 1.011 100 T CA -0.755 61.380 62.100 0.058 0.000 0.975 100 T CB 1.473 70.377 68.868 0.059 0.000 0.962 100 T HN 0.478 nan 8.240 nan 0.000 0.448 101 Q N 2.510 122.318 119.800 0.012 0.000 2.259 101 Q HA 0.737 5.080 4.340 0.005 0.000 0.249 101 Q C -0.789 175.217 176.000 0.011 0.000 0.914 101 Q CA -0.228 55.569 55.803 -0.009 0.000 0.904 101 Q CB 0.886 29.584 28.738 -0.066 0.000 1.213 101 Q HN 0.900 nan 8.270 nan 0.000 0.428 102 A N 3.695 126.530 122.820 0.026 0.000 2.564 102 A HA 0.603 4.926 4.320 0.005 0.000 0.291 102 A C -1.645 175.959 177.584 0.035 0.000 1.102 102 A CA -0.946 51.109 52.037 0.030 0.000 0.660 102 A CB 1.361 20.387 19.000 0.044 0.000 1.283 102 A HN 0.792 nan 8.150 nan 0.000 0.430 103 N N 1.122 119.835 118.700 0.022 0.000 2.524 103 N HA 0.472 5.215 4.740 0.005 0.000 0.261 103 N C -1.335 174.169 175.510 -0.010 0.000 0.998 103 N CA -0.248 52.806 53.050 0.006 0.000 0.915 103 N CB 1.624 40.101 38.487 -0.016 0.000 1.187 103 N HN 0.583 nan 8.380 nan 0.000 0.507 104 K N 0.526 120.922 120.400 -0.007 0.000 2.495 104 K HA 0.405 4.728 4.320 0.005 0.000 0.268 104 K C -0.766 175.796 176.600 -0.064 0.000 1.008 104 K CA -0.816 55.462 56.287 -0.014 0.000 0.882 104 K CB 1.956 34.506 32.500 0.082 0.000 1.443 104 K HN 0.370 nan 8.250 nan 0.000 0.447 105 H N 1.294 120.393 119.070 0.048 0.000 2.652 105 H HA 0.214 4.773 4.556 0.005 0.000 0.349 105 H C 0.085 175.415 175.328 0.003 0.000 1.099 105 H CA -0.020 56.045 56.048 0.029 0.000 1.417 105 H CB 0.647 30.419 29.762 0.016 0.000 1.457 105 H HN 0.471 nan 8.280 nan 0.000 0.568 106 I N 0.026 120.644 120.570 0.079 0.000 2.607 106 I HA 0.515 4.688 4.170 0.005 0.000 0.305 106 I C -0.558 175.447 176.117 -0.188 0.000 0.995 106 I CA -0.989 60.262 61.300 -0.083 0.000 1.148 106 I CB 1.519 39.511 38.000 -0.014 0.000 1.323 106 I HN 0.307 nan 8.210 nan 0.000 0.461 107 I N 5.568 125.893 120.570 -0.408 0.000 2.418 107 I HA 0.541 4.714 4.170 0.005 0.000 0.287 107 I C -0.404 175.440 176.117 -0.456 0.000 1.008 107 I CA -0.832 60.268 61.300 -0.333 0.000 1.104 107 I CB 1.924 39.771 38.000 -0.256 0.000 1.264 107 I HN 0.581 nan 8.210 nan 0.000 0.438 108 V N 2.549 122.296 119.914 -0.277 0.000 3.040 108 V HA 0.952 5.075 4.120 0.005 0.000 0.312 108 V C -0.238 175.774 176.094 -0.136 0.000 1.115 108 V CA -0.841 61.303 62.300 -0.259 0.000 0.998 108 V CB 1.769 33.425 31.823 -0.278 0.000 1.042 108 V HN 0.744 nan 8.190 nan 0.000 0.433 109 A N 1.625 124.372 122.820 -0.123 0.000 2.290 109 A HA 0.782 5.105 4.320 0.005 0.000 0.310 109 A C -0.114 177.372 177.584 -0.164 0.000 1.202 109 A CA -0.325 51.678 52.037 -0.056 0.000 0.837 109 A CB 0.375 19.389 19.000 0.024 0.000 1.139 109 A HN 1.170 nan 8.150 nan 0.000 0.509 110 c N 1.117 119.602 118.600 -0.192 0.000 2.529 110 c HA 0.941 5.515 4.570 0.005 0.000 0.329 110 c C 0.133 173.898 174.090 -0.542 0.000 1.194 110 c CA -0.397 55.597 56.329 -0.557 0.000 1.779 110 c CB 1.239 43.143 42.510 -1.011 0.000 2.322 110 c HN 1.023 nan 8.230 nan 0.000 0.500 111 E N -0.138 119.732 120.200 -0.549 0.000 2.422 111 E HA 0.504 4.857 4.350 0.005 0.000 0.280 111 E C -0.246 176.339 176.600 -0.025 0.000 1.091 111 E CA 0.317 56.632 56.400 -0.142 0.000 0.849 111 E CB 1.819 31.487 29.700 -0.053 0.000 1.353 111 E HN 1.482 nan 8.360 nan 0.000 0.449 112 G N 1.528 110.403 108.800 0.124 0.000 2.741 112 G HA2 -0.230 3.733 3.960 0.005 0.000 0.222 112 G HA3 -0.230 3.733 3.960 0.005 0.000 0.222 112 G C -0.804 174.184 174.900 0.147 0.000 1.364 112 G CA -0.005 45.156 45.100 0.102 0.000 0.866 112 G HN 0.690 nan 8.290 nan 0.000 0.555 113 N N 0.917 119.665 118.700 0.081 0.000 2.519 113 N HA 0.623 5.366 4.740 0.005 0.000 0.286 113 N C -1.542 173.993 175.510 0.041 0.000 1.079 113 N CA -0.842 52.247 53.050 0.066 0.000 0.878 113 N CB 1.348 39.859 38.487 0.040 0.000 1.375 113 N HN 0.728 nan 8.380 nan 0.000 0.514 114 P HA 0.045 nan 4.420 nan 0.000 0.269 114 P C -1.117 176.236 177.300 0.089 0.000 1.215 114 P CA -0.038 63.094 63.100 0.055 0.000 0.780 114 P CB 0.476 32.194 31.700 0.030 0.000 0.898 115 Y N 2.438 122.702 120.300 -0.060 0.000 2.613 115 Y HA 0.323 4.876 4.550 0.005 0.000 0.354 115 Y C 0.266 176.095 175.900 -0.118 0.000 1.063 115 Y CA -0.202 57.847 58.100 -0.086 0.000 1.384 115 Y CB -0.250 38.151 38.460 -0.098 0.000 1.199 115 Y HN 0.240 nan 8.280 nan 0.000 0.517 116 V N 3.748 123.504 119.914 -0.263 0.000 3.141 116 V HA 0.754 4.877 4.120 0.005 0.000 0.312 116 V C -2.910 172.933 176.094 -0.419 0.000 1.157 116 V CA -3.408 58.719 62.300 -0.289 0.000 1.041 116 V CB 1.926 33.659 31.823 -0.151 0.000 1.071 116 V HN 0.435 nan 8.190 nan 0.000 0.441 117 P HA 0.267 nan 4.420 nan 0.000 0.267 117 P C 0.465 177.320 177.300 -0.742 0.000 1.205 117 P CA 0.335 62.971 63.100 -0.773 0.000 0.765 117 P CB 0.956 31.928 31.700 -1.214 0.000 0.828 118 V N -0.400 119.232 119.914 -0.469 0.000 3.548 118 V HA 0.375 4.498 4.120 0.005 0.000 0.279 118 V C 0.031 176.225 176.094 0.167 0.000 1.446 118 V CA 0.457 62.691 62.300 -0.110 0.000 1.023 118 V CB -0.551 31.243 31.823 -0.048 0.000 0.820 118 V HN 0.501 nan 8.190 nan 0.000 0.438 119 H N -0.172 118.882 119.070 -0.027 0.000 3.029 119 H HA 0.563 5.122 4.556 0.005 0.000 0.358 119 H C -1.857 173.570 175.328 0.165 0.000 1.129 119 H CA -1.438 54.708 56.048 0.163 0.000 1.230 119 H CB 1.890 31.689 29.762 0.062 0.000 1.827 119 H HN 0.161 nan 8.280 nan 0.000 0.530 120 F N 4.340 124.077 119.950 -0.354 0.000 2.390 120 F HA 0.186 4.717 4.527 0.005 0.000 0.361 120 F C 0.805 176.174 175.800 -0.718 0.000 1.124 120 F CA -0.069 57.656 58.000 -0.459 0.000 1.149 120 F CB 0.683 39.257 39.000 -0.710 0.000 1.160 120 F HN 0.777 nan 8.300 nan 0.000 0.501 121 D N 3.731 123.743 120.400 -0.646 0.000 2.144 121 D HA 0.320 4.963 4.640 0.005 0.000 0.207 121 D C 0.017 176.162 176.300 -0.259 0.000 0.970 121 D CA 1.313 55.060 54.000 -0.421 0.000 0.853 121 D CB 0.380 41.018 40.800 -0.270 0.000 1.007 121 D HN 0.606 nan 8.370 nan 0.000 0.469 122 A N -1.303 121.264 122.820 -0.421 0.000 2.483 122 A HA 0.570 4.893 4.320 0.005 0.000 0.294 122 A C -1.304 176.132 177.584 -0.248 0.000 1.077 122 A CA -0.148 51.785 52.037 -0.173 0.000 0.633 122 A CB 0.598 19.548 19.000 -0.084 0.000 1.318 122 A HN 0.267 nan 8.150 nan 0.000 0.455 123 S N -0.982 114.733 115.700 0.025 0.000 2.599 123 S HA 0.896 5.369 4.470 0.005 0.000 0.287 123 S C -0.810 173.833 174.600 0.072 0.000 1.105 123 S CA 0.010 58.253 58.200 0.072 0.000 0.899 123 S CB 1.315 64.650 63.200 0.225 0.000 1.100 123 S HN 2.434 nan 8.310 nan 0.000 0.482 124 V N 0.000 119.978 119.914 0.106 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.368 62.300 0.114 0.000 1.235 124 V CB 0.000 31.858 31.823 0.058 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556