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 1c6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.761 176.300 -0.898 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.683 32.600 -1.529 0.000 1.302 2 N N 2.224 120.496 118.700 -0.713 0.000 3.039 2 N HA 0.499 5.238 4.740 -0.002 0.000 0.257 2 N C -0.035 175.330 175.510 -0.242 0.000 1.497 2 N CA -0.741 52.114 53.050 -0.325 0.000 0.861 2 N CB 0.304 38.759 38.487 -0.054 0.000 1.479 2 N HN 0.590 nan 8.380 nan 0.000 0.547 3 I N -0.259 120.290 120.570 -0.034 0.000 2.194 3 I HA -0.113 4.056 4.170 -0.002 0.000 0.246 3 I C 1.168 177.171 176.117 -0.189 0.000 1.093 3 I CA 1.537 62.764 61.300 -0.122 0.000 1.355 3 I CB -0.554 37.324 38.000 -0.205 0.000 1.046 3 I HN 0.609 nan 8.210 nan 0.000 0.413 4 F N 0.822 120.709 119.950 -0.106 0.000 2.084 4 F HA -0.161 4.366 4.527 -0.001 0.000 0.296 4 F C 2.534 178.377 175.800 0.073 0.000 1.111 4 F CA 1.860 59.851 58.000 -0.014 0.000 1.224 4 F CB -0.803 38.174 39.000 -0.039 0.000 0.991 4 F HN 0.092 nan 8.300 nan 0.000 0.471 5 E N -0.149 120.125 120.200 0.124 0.000 2.153 5 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 5 E C 2.188 178.750 176.600 -0.064 0.000 0.988 5 E CA 1.136 57.541 56.400 0.007 0.000 0.811 5 E CB -0.257 29.365 29.700 -0.130 0.000 0.746 5 E HN 0.421 nan 8.360 nan 0.000 0.466 6 M N 0.595 120.081 119.600 -0.190 0.000 2.067 6 M HA -0.191 4.288 4.480 -0.002 0.000 0.260 6 M C 2.044 178.288 176.300 -0.093 0.000 1.069 6 M CA 1.561 56.677 55.300 -0.306 0.000 1.117 6 M CB 0.014 32.369 32.600 -0.407 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.272 120.917 121.223 -0.057 0.000 2.141 7 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 7 L C 2.591 179.425 176.870 -0.060 0.000 1.094 7 L CA 0.893 55.695 54.840 -0.064 0.000 0.763 7 L CB -0.570 41.388 42.059 -0.169 0.000 0.908 7 L HN 0.326 nan 8.230 nan 0.000 0.437 8 R N 0.899 121.395 120.500 -0.007 0.000 2.096 8 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 8 R C 1.976 178.248 176.300 -0.047 0.000 1.127 8 R CA 1.614 57.647 56.100 -0.113 0.000 0.968 8 R CB -0.516 29.768 30.300 -0.026 0.000 0.861 8 R HN 0.280 nan 8.270 nan 0.000 0.440 9 I N 0.379 120.962 120.570 0.022 0.000 2.202 9 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 9 I C 1.381 177.546 176.117 0.081 0.000 1.091 9 I CA 1.494 62.835 61.300 0.069 0.000 1.368 9 I CB -0.269 37.831 38.000 0.168 0.000 1.058 9 I HN 0.180 nan 8.210 nan 0.000 0.410 10 D N 0.309 120.781 120.400 0.119 0.000 2.224 10 D HA -0.115 4.524 4.640 -0.002 0.000 0.205 10 D C 2.013 178.361 176.300 0.080 0.000 0.965 10 D CA 0.991 55.063 54.000 0.121 0.000 0.852 10 D CB 0.038 40.944 40.800 0.176 0.000 0.947 10 D HN 0.336 nan 8.370 nan 0.000 0.494 11 E N -0.171 120.052 120.200 0.038 0.000 2.340 11 E HA 0.221 4.570 4.350 -0.002 0.000 0.198 11 E C 1.345 177.952 176.600 0.012 0.000 0.961 11 E CA 0.441 56.877 56.400 0.060 0.000 0.905 11 E CB 0.843 30.574 29.700 0.051 0.000 0.884 11 E HN 0.168 nan 8.360 nan 0.000 0.491 12 G N 1.684 110.458 108.800 -0.042 0.000 2.750 12 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.228 12 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.228 12 G C -0.882 173.959 174.900 -0.099 0.000 1.367 12 G CA -0.075 44.980 45.100 -0.075 0.000 0.871 12 G HN 0.192 nan 8.290 nan 0.000 0.560 13 L N -0.335 120.826 121.223 -0.103 0.000 2.439 13 L HA 0.883 5.222 4.340 -0.002 0.000 0.270 13 L C -0.197 176.620 176.870 -0.088 0.000 0.972 13 L CA -0.691 54.100 54.840 -0.081 0.000 0.836 13 L CB 1.820 43.834 42.059 -0.075 0.000 1.255 13 L HN 0.800 nan 8.230 nan 0.000 0.404 14 R N 5.254 125.725 120.500 -0.048 0.000 2.532 14 R HA 0.482 4.821 4.340 -0.002 0.000 0.297 14 R C 0.146 176.500 176.300 0.090 0.000 0.984 14 R CA -0.664 55.405 56.100 -0.052 0.000 0.884 14 R CB 1.887 32.014 30.300 -0.288 0.000 1.182 14 R HN 0.736 nan 8.270 nan 0.000 0.442 15 L N 1.081 122.340 121.223 0.059 0.000 2.558 15 L HA 0.164 4.504 4.340 -0.002 0.000 0.225 15 L C 0.812 177.735 176.870 0.088 0.000 1.128 15 L CA 0.694 55.574 54.840 0.067 0.000 0.868 15 L CB -0.081 41.999 42.059 0.035 0.000 1.006 15 L HN 0.303 nan 8.230 nan 0.000 0.454 16 K N 1.053 121.525 120.400 0.120 0.000 2.328 16 K HA 0.402 4.721 4.320 -0.002 0.000 0.246 16 K C -0.520 176.206 176.600 0.210 0.000 0.955 16 K CA -0.897 55.464 56.287 0.123 0.000 0.817 16 K CB 2.091 34.644 32.500 0.089 0.000 1.208 16 K HN -0.148 nan 8.250 nan 0.000 0.432 17 I N 4.790 125.444 120.570 0.140 0.000 2.752 17 I HA -0.110 4.059 4.170 -0.002 0.000 0.289 17 I C 0.053 176.318 176.117 0.246 0.000 1.197 17 I CA 0.505 61.884 61.300 0.132 0.000 1.432 17 I CB -0.159 37.845 38.000 0.008 0.000 1.359 17 I HN 0.515 nan 8.210 nan 0.000 0.571 18 Y N 4.873 125.274 120.300 0.168 0.000 2.669 18 Y HA 0.661 5.210 4.550 -0.002 0.000 0.335 18 Y C -1.086 174.941 175.900 0.212 0.000 1.116 18 Y CA -1.621 56.581 58.100 0.169 0.000 1.081 18 Y CB 0.893 39.412 38.460 0.100 0.000 1.297 18 Y HN 0.239 nan 8.280 nan 0.000 0.484 19 K N 1.992 122.520 120.400 0.214 0.000 2.159 19 K HA 0.225 4.544 4.320 -0.002 0.000 0.266 19 K C -0.956 175.715 176.600 0.119 0.000 0.975 19 K CA -0.833 55.462 56.287 0.014 0.000 0.865 19 K CB 1.326 33.788 32.500 -0.063 0.000 1.087 19 K HN 0.861 nan 8.250 nan 0.000 0.446 20 D N 0.454 120.858 120.400 0.006 0.000 2.440 20 D HA -0.058 4.581 4.640 -0.002 0.000 0.269 20 D C 1.112 177.437 176.300 0.042 0.000 1.249 20 D CA -0.221 53.848 54.000 0.116 0.000 1.055 20 D CB 0.025 40.882 40.800 0.095 0.000 1.104 20 D HN 0.557 nan 8.370 nan 0.000 0.561 21 T N -3.054 111.534 114.554 0.057 0.000 2.977 21 T HA -0.118 4.231 4.350 -0.002 0.000 0.271 21 T C 0.975 175.635 174.700 -0.066 0.000 1.105 21 T CA 0.862 62.968 62.100 0.011 0.000 1.116 21 T CB -0.216 68.677 68.868 0.042 0.000 0.878 21 T HN 0.403 nan 8.240 nan 0.000 0.509 22 E N 0.832 120.944 120.200 -0.147 0.000 2.474 22 E HA 0.263 4.612 4.350 -0.002 0.000 0.195 22 E C 1.559 177.803 176.600 -0.594 0.000 1.039 22 E CA 0.502 56.696 56.400 -0.342 0.000 0.881 22 E CB 0.192 29.634 29.700 -0.429 0.000 0.970 22 E HN 0.719 nan 8.360 nan 0.000 0.486 23 G N 1.260 109.800 108.800 -0.434 0.000 2.132 23 G HA2 -0.264 3.696 3.960 -0.002 0.000 0.234 23 G HA3 -0.264 3.696 3.960 -0.002 0.000 0.234 23 G C -0.324 174.275 174.900 -0.501 0.000 0.989 23 G CA -0.077 44.777 45.100 -0.410 0.000 0.676 23 G HN 0.130 nan 8.290 nan 0.000 0.522 24 Y N -0.417 119.767 120.300 -0.194 0.000 2.352 24 Y HA 0.639 5.188 4.550 -0.002 0.000 0.326 24 Y C 0.747 176.494 175.900 -0.254 0.000 1.166 24 Y CA -2.082 55.870 58.100 -0.247 0.000 1.182 24 Y CB 0.507 38.889 38.460 -0.129 0.000 1.216 24 Y HN 0.158 nan 8.280 nan 0.000 0.474 25 Y N 1.343 121.700 120.300 0.096 0.000 2.632 25 Y HA 0.256 4.805 4.550 -0.002 0.000 0.329 25 Y C 0.700 176.515 175.900 -0.141 0.000 1.174 25 Y CA 0.168 58.239 58.100 -0.048 0.000 1.469 25 Y CB 0.106 38.556 38.460 -0.017 0.000 1.242 25 Y HN 0.508 nan 8.280 nan 0.000 0.540 26 T N 4.225 118.681 114.554 -0.163 0.000 2.841 26 T HA 0.725 5.074 4.350 -0.002 0.000 0.296 26 T C -1.291 173.171 174.700 -0.397 0.000 1.166 26 T CA -0.716 61.185 62.100 -0.332 0.000 1.007 26 T CB 2.147 70.657 68.868 -0.596 0.000 1.253 26 T HN 0.508 nan 8.240 nan 0.000 0.511 27 I N -0.693 119.827 120.570 -0.083 0.000 3.093 27 I HA 0.579 4.748 4.170 -0.002 0.000 0.308 27 I C 0.505 176.812 176.117 0.317 0.000 1.303 27 I CA 0.416 61.819 61.300 0.172 0.000 0.975 27 I CB 1.573 39.656 38.000 0.140 0.000 1.286 27 I HN 0.940 nan 8.210 nan 0.000 0.459 28 G N 4.139 113.127 108.800 0.313 0.000 2.556 28 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.283 28 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.283 28 G C -0.035 174.979 174.900 0.190 0.000 1.177 28 G CA 0.335 45.555 45.100 0.200 0.000 0.978 28 G HN 0.786 nan 8.290 nan 0.000 0.554 29 I N 2.804 123.435 120.570 0.103 0.000 2.261 29 I HA 0.455 4.624 4.170 -0.002 0.000 0.285 29 I C 1.477 177.733 176.117 0.232 0.000 1.113 29 I CA 0.861 62.139 61.300 -0.035 0.000 1.377 29 I CB -0.059 37.583 38.000 -0.597 0.000 1.530 29 I HN 1.765 nan 8.210 nan 0.000 0.607 30 G N 2.449 111.456 108.800 0.345 0.000 2.221 30 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.265 30 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.265 30 G C 0.141 175.215 174.900 0.291 0.000 1.041 30 G CA -0.024 45.314 45.100 0.397 0.000 0.807 30 G HN 0.746 nan 8.290 nan 0.000 0.502 31 H N -0.285 118.884 119.070 0.165 0.000 2.911 31 H HA 0.522 5.077 4.556 -0.002 0.000 0.273 31 H C 0.727 176.053 175.328 -0.004 0.000 1.157 31 H CA -0.870 55.217 56.048 0.065 0.000 1.402 31 H CB 0.325 30.145 29.762 0.097 0.000 1.463 31 H HN 0.383 nan 8.280 nan 0.000 0.475 32 L N 5.550 126.534 121.223 -0.399 0.000 2.513 32 L HA 0.034 4.373 4.340 -0.002 0.000 0.272 32 L C -0.170 176.508 176.870 -0.320 0.000 1.187 32 L CA 0.553 55.223 54.840 -0.284 0.000 0.895 32 L CB 0.225 42.139 42.059 -0.242 0.000 1.147 32 L HN 0.863 nan 8.230 nan 0.000 0.483 33 L N 3.227 124.390 121.223 -0.100 0.000 2.221 33 L HA 0.258 4.597 4.340 -0.002 0.000 0.202 33 L C 0.838 177.688 176.870 -0.033 0.000 1.074 33 L CA 0.727 55.558 54.840 -0.015 0.000 0.795 33 L CB -0.059 42.040 42.059 0.067 0.000 0.960 33 L HN 0.811 nan 8.230 nan 0.000 0.458 34 T N -1.915 112.624 114.554 -0.025 0.000 2.893 34 T HA 0.185 4.534 4.350 -0.002 0.000 0.337 34 T C -0.403 174.225 174.700 -0.121 0.000 1.587 34 T CA -0.648 61.421 62.100 -0.051 0.000 1.066 34 T CB 1.452 70.341 68.868 0.036 0.000 1.414 34 T HN -0.037 nan 8.240 nan 0.000 0.488 35 K N 1.031 121.282 120.400 -0.249 0.000 2.393 35 K HA 0.174 4.493 4.320 -0.002 0.000 0.193 35 K C 0.930 177.486 176.600 -0.074 0.000 1.026 35 K CA -0.039 55.965 56.287 -0.473 0.000 1.064 35 K CB 0.355 32.461 32.500 -0.656 0.000 0.833 35 K HN 0.484 nan 8.250 nan 0.000 0.521 36 S N 2.121 117.827 115.700 0.010 0.000 2.564 36 S HA 0.108 4.577 4.470 -0.002 0.000 0.278 36 S C -1.652 173.051 174.600 0.171 0.000 1.333 36 S CA -1.341 56.909 58.200 0.084 0.000 1.048 36 S CB 0.802 64.042 63.200 0.067 0.000 0.900 36 S HN -0.029 nan 8.310 nan 0.000 0.505 37 P HA 0.060 nan 4.420 nan 0.000 0.237 37 P C 0.188 177.659 177.300 0.285 0.000 1.178 37 P CA 0.202 63.392 63.100 0.149 0.000 0.766 37 P CB -0.077 31.674 31.700 0.085 0.000 0.876 38 S N 0.425 116.272 115.700 0.246 0.000 2.474 38 S HA 0.176 4.645 4.470 -0.002 0.000 0.276 38 S C 1.040 175.721 174.600 0.135 0.000 1.227 38 S CA -0.703 57.604 58.200 0.178 0.000 1.050 38 S CB 0.141 63.390 63.200 0.082 0.000 0.939 38 S HN -0.097 nan 8.310 nan 0.000 0.490 39 L N 6.020 127.250 121.223 0.013 0.000 2.217 39 L HA 0.067 4.406 4.340 -0.002 0.000 0.211 39 L C 1.812 178.542 176.870 -0.233 0.000 1.107 39 L CA 1.655 56.278 54.840 -0.363 0.000 0.783 39 L CB -0.461 41.413 42.059 -0.307 0.000 0.919 39 L HN 0.677 nan 8.230 nan 0.000 0.442 40 N N 0.145 118.788 118.700 -0.096 0.000 2.270 40 N HA -0.077 4.662 4.740 -0.002 0.000 0.181 40 N C 1.823 177.299 175.510 -0.056 0.000 1.016 40 N CA 1.243 54.251 53.050 -0.070 0.000 0.870 40 N CB -0.182 38.287 38.487 -0.031 0.000 0.979 40 N HN 0.514 nan 8.380 nan 0.000 0.431 41 A N 1.330 124.131 122.820 -0.033 0.000 1.930 41 A HA 0.048 4.367 4.320 -0.002 0.000 0.217 41 A C 2.403 179.970 177.584 -0.029 0.000 1.175 41 A CA 1.700 53.730 52.037 -0.012 0.000 0.627 41 A CB -0.622 18.392 19.000 0.023 0.000 0.815 41 A HN 0.302 nan 8.150 nan 0.000 0.443 42 A N -0.140 122.635 122.820 -0.075 0.000 1.902 42 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 42 A C 2.099 179.624 177.584 -0.098 0.000 1.181 42 A CA 1.770 53.746 52.037 -0.102 0.000 0.623 42 A CB -0.399 18.436 19.000 -0.275 0.000 0.818 42 A HN 0.538 nan 8.150 nan 0.000 0.443 43 K N -0.502 119.823 120.400 -0.124 0.000 2.097 43 K HA -0.090 4.229 4.320 -0.002 0.000 0.205 43 K C 2.417 178.991 176.600 -0.042 0.000 1.050 43 K CA 1.306 57.544 56.287 -0.080 0.000 0.938 43 K CB -0.185 32.268 32.500 -0.079 0.000 0.718 43 K HN 0.439 nan 8.250 nan 0.000 0.442 44 S N 0.887 116.566 115.700 -0.035 0.000 2.355 44 S HA -0.126 4.343 4.470 -0.002 0.000 0.222 44 S C 1.788 176.384 174.600 -0.007 0.000 1.031 44 S CA 1.079 59.269 58.200 -0.018 0.000 0.993 44 S CB -0.039 63.153 63.200 -0.014 0.000 0.859 44 S HN 0.191 nan 8.310 nan 0.000 0.453 45 E N 0.926 121.125 120.200 -0.002 0.000 2.110 45 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 45 E C 2.069 178.686 176.600 0.028 0.000 0.988 45 E CA 0.758 57.168 56.400 0.017 0.000 0.804 45 E CB -0.568 29.147 29.700 0.026 0.000 0.745 45 E HN 0.460 nan 8.360 nan 0.000 0.458 46 L N 1.884 123.118 121.223 0.017 0.000 2.046 46 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 46 L C 1.514 178.385 176.870 0.003 0.000 1.077 46 L CA 1.900 56.751 54.840 0.018 0.000 0.747 46 L CB -0.460 41.603 42.059 0.006 0.000 0.896 46 L HN -0.107 nan 8.230 nan 0.000 0.432 47 D N -0.301 120.097 120.400 -0.003 0.000 2.144 47 D HA -0.229 4.410 4.640 -0.002 0.000 0.199 47 D C 2.119 178.417 176.300 -0.003 0.000 0.984 47 D CA 1.496 55.493 54.000 -0.005 0.000 0.834 47 D CB -0.088 40.708 40.800 -0.008 0.000 0.955 47 D HN 0.455 nan 8.370 nan 0.000 0.465 48 K N 0.756 121.157 120.400 0.002 0.000 2.097 48 K HA -0.056 4.263 4.320 -0.002 0.000 0.206 48 K C 1.936 178.539 176.600 0.004 0.000 1.049 48 K CA 1.327 57.617 56.287 0.004 0.000 0.933 48 K CB -0.025 32.480 32.500 0.008 0.000 0.717 48 K HN 0.017 nan 8.250 nan 0.000 0.442 49 A N 1.076 123.899 122.820 0.006 0.000 1.930 49 A HA -0.041 4.279 4.320 -0.002 0.000 0.217 49 A C 1.983 179.549 177.584 -0.030 0.000 1.175 49 A CA 1.084 53.115 52.037 -0.009 0.000 0.627 49 A CB -0.283 18.704 19.000 -0.022 0.000 0.815 49 A HN 0.330 nan 8.150 nan 0.000 0.443 50 I N -1.661 118.895 120.570 -0.024 0.000 2.703 50 I HA 0.109 4.278 4.170 -0.002 0.000 0.259 50 I C 1.790 177.900 176.117 -0.012 0.000 1.151 50 I CA 1.429 62.716 61.300 -0.022 0.000 1.470 50 I CB -1.358 36.630 38.000 -0.019 0.000 1.112 50 I HN 0.510 nan 8.210 nan 0.000 0.437 51 G N 2.837 111.632 108.800 -0.008 0.000 2.132 51 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.228 51 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.228 51 G C 0.326 175.224 174.900 -0.004 0.000 1.000 51 G CA 0.390 45.487 45.100 -0.005 0.000 0.693 51 G HN 0.610 nan 8.290 nan 0.000 0.515 52 R N -2.019 118.478 120.500 -0.005 0.000 2.728 52 R HA 0.503 4.842 4.340 -0.002 0.000 0.274 52 R C -1.182 175.116 176.300 -0.005 0.000 1.030 52 R CA -0.954 55.144 56.100 -0.004 0.000 0.876 52 R CB 0.197 30.495 30.300 -0.003 0.000 1.259 52 R HN 0.023 nan 8.270 nan 0.000 0.468 53 N N 0.527 119.224 118.700 -0.004 0.000 2.415 53 N HA 0.060 4.799 4.740 -0.002 0.000 0.250 53 N C 0.580 176.087 175.510 -0.005 0.000 1.127 53 N CA 0.187 53.233 53.050 -0.006 0.000 0.945 53 N CB 1.284 39.768 38.487 -0.005 0.000 1.196 53 N HN 0.670 nan 8.380 nan 0.000 0.499 54 T N 0.033 114.584 114.554 -0.006 0.000 3.057 54 T HA 0.033 4.382 4.350 -0.002 0.000 0.254 54 T C 0.876 175.573 174.700 -0.004 0.000 1.094 54 T CA -0.038 62.060 62.100 -0.004 0.000 1.088 54 T CB -0.105 68.762 68.868 -0.002 0.000 0.934 54 T HN 0.514 nan 8.240 nan 0.000 0.497 55 N N 1.041 119.736 118.700 -0.009 0.000 2.754 55 N HA -0.166 4.574 4.740 -0.002 0.000 0.248 55 N C 0.963 176.467 175.510 -0.011 0.000 1.093 55 N CA 1.398 54.441 53.050 -0.011 0.000 0.699 55 N CB -1.647 36.837 38.487 -0.006 0.000 1.016 55 N HN 1.128 nan 8.380 nan 0.000 0.552 56 G N -2.810 105.982 108.800 -0.014 0.000 2.168 56 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.263 56 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.263 56 G C -0.038 174.870 174.900 0.014 0.000 0.977 56 G CA 0.589 45.682 45.100 -0.011 0.000 0.659 56 G HN 0.968 nan 8.290 nan 0.000 0.533 57 V N 1.428 121.350 119.914 0.014 0.000 2.735 57 V HA 0.826 4.946 4.120 -0.002 0.000 0.310 57 V C 0.457 176.563 176.094 0.021 0.000 1.061 57 V CA -0.451 61.863 62.300 0.024 0.000 0.913 57 V CB 1.923 33.757 31.823 0.018 0.000 1.005 57 V HN 0.761 nan 8.190 nan 0.000 0.428 58 I N 0.441 121.027 120.570 0.027 0.000 3.145 58 I HA 0.894 5.063 4.170 -0.002 0.000 0.313 58 I C 0.179 176.309 176.117 0.021 0.000 1.122 58 I CA -0.637 60.676 61.300 0.021 0.000 0.987 58 I CB 2.539 40.552 38.000 0.022 0.000 1.236 58 I HN 0.665 nan 8.210 nan 0.000 0.453 59 T N -1.162 113.402 114.554 0.016 0.000 2.862 59 T HA 0.316 4.666 4.350 -0.002 0.000 0.276 59 T C 0.794 175.505 174.700 0.019 0.000 0.974 59 T CA -0.432 61.677 62.100 0.015 0.000 0.966 59 T CB 1.695 70.569 68.868 0.010 0.000 1.072 59 T HN 0.903 nan 8.240 nan 0.000 0.538 60 K N 0.305 120.714 120.400 0.016 0.000 2.063 60 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 60 K C 1.510 178.125 176.600 0.026 0.000 1.048 60 K CA 2.208 58.505 56.287 0.018 0.000 0.928 60 K CB -0.542 31.963 32.500 0.009 0.000 0.713 60 K HN 0.720 nan 8.250 nan 0.000 0.442 61 D N 0.308 120.720 120.400 0.020 0.000 2.144 61 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 61 D C 1.585 177.904 176.300 0.031 0.000 0.984 61 D CA 1.350 55.364 54.000 0.024 0.000 0.834 61 D CB 0.044 40.852 40.800 0.013 0.000 0.955 61 D HN 0.383 nan 8.370 nan 0.000 0.465 62 E N 0.526 120.740 120.200 0.024 0.000 2.072 62 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 62 E C 2.199 178.817 176.600 0.031 0.000 0.985 62 E CA 0.861 57.273 56.400 0.019 0.000 0.801 62 E CB -0.109 29.596 29.700 0.008 0.000 0.750 62 E HN 0.281 nan 8.360 nan 0.000 0.452 63 A N 1.510 124.356 122.820 0.044 0.000 1.902 63 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 63 A C 1.932 179.592 177.584 0.126 0.000 1.181 63 A CA 1.572 53.649 52.037 0.067 0.000 0.623 63 A CB -0.419 18.614 19.000 0.055 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.707 119.567 120.200 0.125 0.000 2.150 64 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 64 E C 2.063 178.794 176.600 0.218 0.000 0.985 64 E CA 1.105 57.632 56.400 0.212 0.000 0.814 64 E CB -0.069 29.712 29.700 0.135 0.000 0.752 64 E HN 0.641 nan 8.360 nan 0.000 0.466 65 K N 0.887 121.361 120.400 0.123 0.000 2.026 65 K HA -0.125 4.194 4.320 -0.002 0.000 0.208 65 K C 2.091 178.759 176.600 0.112 0.000 1.048 65 K CA 0.861 57.204 56.287 0.093 0.000 0.929 65 K CB -0.001 32.525 32.500 0.043 0.000 0.713 65 K HN 0.093 nan 8.250 nan 0.000 0.439 66 L N 0.255 121.531 121.223 0.088 0.000 2.083 66 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 66 L C 2.439 179.464 176.870 0.258 0.000 1.083 66 L CA 0.882 55.749 54.840 0.044 0.000 0.752 66 L CB -0.475 41.494 42.059 -0.150 0.000 0.899 66 L HN 0.218 nan 8.230 nan 0.000 0.433 67 F N 1.462 121.507 119.950 0.159 0.000 2.102 67 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 67 F C 2.466 178.454 175.800 0.314 0.000 1.105 67 F CA 1.445 59.611 58.000 0.276 0.000 1.239 67 F CB -0.566 38.587 39.000 0.256 0.000 0.991 67 F HN 0.107 nan 8.300 nan 0.000 0.474 68 N N 0.527 119.386 118.700 0.266 0.000 2.104 68 N HA -0.209 4.530 4.740 -0.002 0.000 0.190 68 N C 1.871 177.456 175.510 0.126 0.000 1.024 68 N CA 1.627 54.788 53.050 0.185 0.000 0.853 68 N CB -0.531 38.034 38.487 0.131 0.000 1.008 68 N HN 0.524 nan 8.380 nan 0.000 0.424 69 Q N 0.252 120.130 119.800 0.129 0.000 2.124 69 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 69 Q C 1.068 177.129 176.000 0.103 0.000 0.977 69 Q CA 1.113 56.974 55.803 0.097 0.000 0.850 69 Q CB 0.018 28.806 28.738 0.084 0.000 0.901 69 Q HN 0.333 nan 8.270 nan 0.000 0.429 70 D N -0.298 120.207 120.400 0.174 0.000 2.149 70 D HA -0.095 4.544 4.640 -0.002 0.000 0.201 70 D C 1.909 178.305 176.300 0.160 0.000 0.972 70 D CA 0.715 54.820 54.000 0.174 0.000 0.835 70 D CB -0.001 40.974 40.800 0.292 0.000 0.966 70 D HN 0.040 nan 8.370 nan 0.000 0.476 71 V N 1.136 121.095 119.914 0.076 0.000 2.358 71 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 71 V C 2.157 178.207 176.094 -0.073 0.000 1.047 71 V CA 1.605 63.839 62.300 -0.109 0.000 1.035 71 V CB -0.336 31.111 31.823 -0.627 0.000 0.658 71 V HN 0.093 nan 8.190 nan 0.000 0.452 72 D N 0.500 120.882 120.400 -0.030 0.000 2.104 72 D HA -0.167 4.472 4.640 -0.002 0.000 0.194 72 D C 2.151 178.442 176.300 -0.014 0.000 0.994 72 D CA 1.769 55.765 54.000 -0.007 0.000 0.830 72 D CB -0.105 40.713 40.800 0.029 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.543 123.363 122.820 -0.001 0.000 1.933 73 A HA 0.032 4.351 4.320 -0.002 0.000 0.218 73 A C 2.393 179.955 177.584 -0.036 0.000 1.175 73 A CA 2.306 54.333 52.037 -0.016 0.000 0.628 73 A CB -0.895 18.098 19.000 -0.011 0.000 0.814 73 A HN 0.310 nan 8.150 nan 0.000 0.444 74 A N -0.491 122.316 122.820 -0.023 0.000 1.877 74 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 74 A C 2.236 179.769 177.584 -0.086 0.000 1.186 74 A CA 1.842 53.861 52.037 -0.030 0.000 0.620 74 A CB -1.002 18.030 19.000 0.054 0.000 0.822 74 A HN 0.392 nan 8.150 nan 0.000 0.443 75 V N 0.512 120.369 119.914 -0.096 0.000 2.295 75 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 75 V C 2.722 178.716 176.094 -0.167 0.000 1.049 75 V CA 2.114 64.317 62.300 -0.161 0.000 1.024 75 V CB -0.825 30.939 31.823 -0.098 0.000 0.648 75 V HN 0.481 nan 8.190 nan 0.000 0.447 76 R N 0.594 121.036 120.500 -0.097 0.000 2.120 76 R HA -0.076 4.263 4.340 -0.002 0.000 0.234 76 R C 2.417 178.664 176.300 -0.088 0.000 1.123 76 R CA 1.414 57.467 56.100 -0.078 0.000 0.975 76 R CB -1.439 28.835 30.300 -0.044 0.000 0.866 76 R HN 0.573 nan 8.270 nan 0.000 0.446 77 G N 1.171 109.917 108.800 -0.090 0.000 2.418 77 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 77 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 77 G C 1.639 176.475 174.900 -0.107 0.000 1.158 77 G CA 0.345 45.394 45.100 -0.084 0.000 0.771 77 G HN 0.212 nan 8.290 nan 0.000 0.545 78 I N 0.400 120.870 120.570 -0.167 0.000 2.179 78 I HA -0.122 4.047 4.170 -0.002 0.000 0.242 78 I C 2.667 178.675 176.117 -0.183 0.000 1.088 78 I CA 0.744 61.915 61.300 -0.215 0.000 1.357 78 I CB -0.163 37.569 38.000 -0.446 0.000 1.051 78 I HN 0.117 nan 8.210 nan 0.000 0.409 79 L N -0.042 121.062 121.223 -0.197 0.000 2.191 79 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 79 L C 2.476 179.313 176.870 -0.057 0.000 1.103 79 L CA 1.249 56.023 54.840 -0.110 0.000 0.769 79 L CB -0.500 41.505 42.059 -0.089 0.000 0.908 79 L HN 0.177 nan 8.230 nan 0.000 0.438 80 R N -0.539 119.925 120.500 -0.060 0.000 2.240 80 R HA 0.047 4.386 4.340 -0.002 0.000 0.203 80 R C 0.864 177.146 176.300 -0.031 0.000 1.011 80 R CA 0.029 56.106 56.100 -0.038 0.000 1.007 80 R CB -0.010 30.267 30.300 -0.038 0.000 0.911 80 R HN 0.202 nan 8.270 nan 0.000 0.468 81 N N 0.158 118.835 118.700 -0.038 0.000 2.434 81 N HA 0.086 4.825 4.740 -0.002 0.000 0.272 81 N C 0.259 175.762 175.510 -0.011 0.000 1.040 81 N CA 0.114 53.149 53.050 -0.025 0.000 0.956 81 N CB 1.713 40.181 38.487 -0.032 0.000 1.108 81 N HN 0.085 nan 8.380 nan 0.000 0.481 82 A N 4.215 127.033 122.820 -0.004 0.000 2.067 82 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 82 A C 1.923 179.513 177.584 0.010 0.000 1.158 82 A CA 1.259 53.299 52.037 0.004 0.000 0.661 82 A CB 0.015 19.017 19.000 0.003 0.000 0.801 82 A HN 0.752 nan 8.150 nan 0.000 0.452 83 K N -0.750 119.656 120.400 0.009 0.000 2.211 83 K HA 0.261 4.580 4.320 -0.002 0.000 0.201 83 K C 1.627 178.241 176.600 0.024 0.000 1.052 83 K CA 0.458 56.754 56.287 0.015 0.000 0.973 83 K CB -0.046 32.462 32.500 0.014 0.000 0.766 83 K HN 0.441 nan 8.250 nan 0.000 0.466 84 L N 0.421 121.655 121.223 0.018 0.000 2.145 84 L HA -0.011 4.328 4.340 -0.002 0.000 0.201 84 L C 2.394 179.306 176.870 0.071 0.000 1.075 84 L CA 0.838 55.698 54.840 0.033 0.000 0.773 84 L CB -0.334 41.719 42.059 -0.009 0.000 0.936 84 L HN 0.091 nan 8.230 nan 0.000 0.451 85 K N 0.764 121.191 120.400 0.046 0.000 2.074 85 K HA -0.180 4.139 4.320 -0.002 0.000 0.209 85 K C -0.605 176.076 176.600 0.135 0.000 1.048 85 K CA 1.763 58.101 56.287 0.086 0.000 0.926 85 K CB -0.755 31.769 32.500 0.041 0.000 0.713 85 K HN 0.181 nan 8.250 nan 0.000 0.444 86 P HA -0.100 nan 4.420 nan 0.000 0.219 86 P C 1.443 178.795 177.300 0.086 0.000 1.150 86 P CA 0.943 64.088 63.100 0.076 0.000 0.814 86 P CB 0.013 31.740 31.700 0.045 0.000 0.787 87 V N -0.964 119.010 119.914 0.100 0.000 2.307 87 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 87 V C 2.537 178.717 176.094 0.143 0.000 1.045 87 V CA 1.629 63.989 62.300 0.101 0.000 1.024 87 V CB -1.543 30.331 31.823 0.086 0.000 0.651 87 V HN -0.027 nan 8.190 nan 0.000 0.449 88 Y N 1.572 121.903 120.300 0.050 0.000 2.128 88 Y HA -0.265 4.283 4.550 -0.003 0.000 0.284 88 Y C 2.349 178.281 175.900 0.054 0.000 1.154 88 Y CA 2.136 60.271 58.100 0.059 0.000 1.149 88 Y CB -0.336 38.148 38.460 0.040 0.000 0.976 88 Y HN 0.294 nan 8.280 nan 0.000 0.505 89 D N -0.825 119.659 120.400 0.140 0.000 2.263 89 D HA -0.149 4.490 4.640 -0.002 0.000 0.208 89 D C 2.355 178.647 176.300 -0.014 0.000 0.971 89 D CA 1.440 55.462 54.000 0.037 0.000 0.867 89 D CB -0.397 40.458 40.800 0.092 0.000 0.929 89 D HN 0.488 nan 8.370 nan 0.000 0.492 90 S N -0.617 115.091 115.700 0.014 0.000 2.489 90 S HA -0.006 4.463 4.470 -0.002 0.000 0.228 90 S C 1.010 175.631 174.600 0.034 0.000 0.995 90 S CA -0.045 58.169 58.200 0.023 0.000 0.934 90 S CB -0.182 63.041 63.200 0.038 0.000 0.771 90 S HN 0.103 nan 8.310 nan 0.000 0.522 91 L N 2.799 124.015 121.223 -0.012 0.000 2.421 91 L HA 0.375 4.714 4.340 -0.002 0.000 0.263 91 L C 0.591 177.418 176.870 -0.073 0.000 1.122 91 L CA -0.938 53.906 54.840 0.007 0.000 0.804 91 L CB 0.446 42.485 42.059 -0.034 0.000 1.150 91 L HN 0.375 nan 8.230 nan 0.000 0.457 92 D N 0.891 121.255 120.400 -0.060 0.000 2.411 92 D HA 0.118 4.757 4.640 -0.002 0.000 0.251 92 D C 0.754 176.958 176.300 -0.160 0.000 1.201 92 D CA -0.184 53.756 54.000 -0.100 0.000 0.996 92 D CB 1.363 42.100 40.800 -0.105 0.000 1.101 92 D HN 0.561 nan 8.370 nan 0.000 0.504 93 A N 0.610 123.350 122.820 -0.133 0.000 1.908 93 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 93 A C 2.383 179.864 177.584 -0.171 0.000 1.181 93 A CA 1.679 53.646 52.037 -0.116 0.000 0.627 93 A CB -0.964 18.013 19.000 -0.037 0.000 0.818 93 A HN 0.439 nan 8.150 nan 0.000 0.445 94 V N -0.030 119.715 119.914 -0.282 0.000 2.261 94 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 94 V C 2.639 178.401 176.094 -0.554 0.000 1.047 94 V CA 2.331 64.281 62.300 -0.583 0.000 1.015 94 V CB -0.842 30.521 31.823 -0.766 0.000 0.642 94 V HN 0.539 nan 8.190 nan 0.000 0.446 95 R N -0.318 119.935 120.500 -0.412 0.000 2.096 95 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 95 R C 2.513 178.675 176.300 -0.229 0.000 1.127 95 R CA 1.324 57.229 56.100 -0.325 0.000 0.968 95 R CB -0.368 29.831 30.300 -0.168 0.000 0.861 95 R HN 0.490 nan 8.270 nan 0.000 0.440 96 R N 0.382 120.759 120.500 -0.204 0.000 2.105 96 R HA -0.117 4.222 4.340 -0.002 0.000 0.239 96 R C 2.342 178.639 176.300 -0.005 0.000 1.135 96 R CA 1.401 57.414 56.100 -0.144 0.000 0.967 96 R CB -0.405 29.691 30.300 -0.340 0.000 0.861 96 R HN 0.218 nan 8.270 nan 0.000 0.442 97 A N 1.333 124.090 122.820 -0.104 0.000 1.908 97 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 97 A C 2.395 179.886 177.584 -0.155 0.000 1.181 97 A CA 1.739 53.740 52.037 -0.061 0.000 0.627 97 A CB -0.651 18.394 19.000 0.075 0.000 0.818 97 A HN 0.407 nan 8.150 nan 0.000 0.445 98 A N -0.251 122.344 122.820 -0.376 0.000 1.933 98 A HA 0.149 4.468 4.320 -0.002 0.000 0.218 98 A C 2.472 179.846 177.584 -0.349 0.000 1.175 98 A CA 2.094 53.774 52.037 -0.595 0.000 0.628 98 A CB -0.911 17.177 19.000 -1.521 0.000 0.814 98 A HN 1.061 nan 8.150 nan 0.000 0.444 99 A N -0.179 122.590 122.820 -0.085 0.000 1.930 99 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 99 A C 2.070 179.720 177.584 0.111 0.000 1.175 99 A CA 1.357 53.534 52.037 0.234 0.000 0.627 99 A CB -0.547 18.694 19.000 0.402 0.000 0.815 99 A HN 0.496 nan 8.150 nan 0.000 0.443 100 I N 0.050 120.669 120.570 0.082 0.000 2.315 100 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 100 I C 2.477 178.623 176.117 0.047 0.000 1.117 100 I CA 1.268 62.593 61.300 0.041 0.000 1.404 100 I CB -0.432 37.575 38.000 0.013 0.000 1.071 100 I HN 0.395 nan 8.210 nan 0.000 0.419 101 N N 1.501 120.208 118.700 0.012 0.000 2.084 101 N HA -0.191 4.549 4.740 -0.002 0.000 0.190 101 N C 1.958 177.538 175.510 0.117 0.000 1.030 101 N CA 1.779 54.856 53.050 0.045 0.000 0.849 101 N CB -0.107 38.395 38.487 0.024 0.000 1.012 101 N HN 0.271 nan 8.380 nan 0.000 0.423 102 M N -0.017 119.608 119.600 0.041 0.000 2.080 102 M HA -0.148 4.331 4.480 -0.002 0.000 0.260 102 M C 2.212 178.471 176.300 -0.068 0.000 1.068 102 M CA 1.226 56.472 55.300 -0.089 0.000 1.109 102 M CB -0.208 32.217 32.600 -0.293 0.000 1.342 102 M HN -0.047 nan 8.290 nan 0.000 0.405 103 V N -0.228 119.674 119.914 -0.020 0.000 2.407 103 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 103 V C 2.090 178.214 176.094 0.050 0.000 1.055 103 V CA 1.837 64.127 62.300 -0.017 0.000 1.049 103 V CB -0.821 30.987 31.823 -0.026 0.000 0.662 103 V HN 0.390 nan 8.190 nan 0.000 0.455 104 F N 0.519 120.449 119.950 -0.033 0.000 2.171 104 F HA -0.219 4.307 4.527 -0.002 0.000 0.300 104 F C 2.531 178.348 175.800 0.028 0.000 1.090 104 F CA 2.273 60.276 58.000 0.006 0.000 1.293 104 F CB -0.107 38.917 39.000 0.041 0.000 1.013 104 F HN 0.131 nan 8.300 nan 0.000 0.486 105 Q N 0.159 120.142 119.800 0.305 0.000 2.020 105 Q HA -0.168 4.172 4.340 -0.002 0.000 0.198 105 Q C 1.893 177.943 176.000 0.083 0.000 0.974 105 Q CA 1.967 57.911 55.803 0.235 0.000 0.829 105 Q CB -0.050 28.857 28.738 0.281 0.000 0.894 105 Q HN 0.621 nan 8.270 nan 0.000 0.433 106 M N -2.505 117.100 119.600 0.008 0.000 2.306 106 M HA 0.439 4.918 4.480 -0.002 0.000 0.292 106 M C 0.336 176.613 176.300 -0.039 0.000 1.018 106 M CA 0.311 55.602 55.300 -0.016 0.000 1.007 106 M CB 1.540 34.102 32.600 -0.063 0.000 1.510 106 M HN 0.103 nan 8.290 nan 0.000 0.537 107 G N 2.257 111.022 108.800 -0.058 0.000 2.733 107 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.686 107 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.686 107 G C 0.030 174.894 174.900 -0.059 0.000 1.373 107 G CA 0.096 45.158 45.100 -0.064 0.000 0.838 107 G HN 0.692 nan 8.290 nan 0.000 0.588 108 E N -0.488 119.678 120.200 -0.056 0.000 2.077 108 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 108 E C 2.426 179.008 176.600 -0.030 0.000 0.989 108 E CA 2.514 58.885 56.400 -0.050 0.000 0.800 108 E CB -0.441 29.227 29.700 -0.053 0.000 0.746 108 E HN 0.854 nan 8.360 nan 0.000 0.452 109 T N -1.105 113.437 114.554 -0.020 0.000 2.746 109 T HA -0.050 4.299 4.350 -0.002 0.000 0.267 109 T C 2.039 176.755 174.700 0.027 0.000 1.039 109 T CA 1.093 63.194 62.100 0.001 0.000 1.142 109 T CB -1.036 67.831 68.868 -0.001 0.000 0.866 109 T HN 0.326 nan 8.240 nan 0.000 0.444 110 G N 1.650 110.463 108.800 0.021 0.000 2.480 110 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 110 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 110 G C 1.675 176.634 174.900 0.099 0.000 1.200 110 G CA 1.198 46.337 45.100 0.065 0.000 0.782 110 G HN 0.476 nan 8.290 nan 0.000 0.554 111 V N 1.720 121.606 119.914 -0.048 0.000 2.407 111 V HA -0.108 4.011 4.120 -0.002 0.000 0.248 111 V C 3.298 179.412 176.094 0.034 0.000 1.055 111 V CA 1.819 64.030 62.300 -0.149 0.000 1.049 111 V CB -0.952 30.735 31.823 -0.227 0.000 0.662 111 V HN 0.488 nan 8.190 nan 0.000 0.455 112 A N 0.693 123.536 122.820 0.038 0.000 2.131 112 A HA -0.064 4.255 4.320 -0.002 0.000 0.220 112 A C 2.224 179.865 177.584 0.096 0.000 1.158 112 A CA 1.611 53.678 52.037 0.051 0.000 0.665 112 A CB -0.833 18.180 19.000 0.021 0.000 0.795 112 A HN 0.570 nan 8.150 nan 0.000 0.460 113 G N -2.148 106.746 108.800 0.157 0.000 2.920 113 G HA2 0.194 4.153 3.960 -0.002 0.000 0.208 113 G HA3 0.194 4.153 3.960 -0.002 0.000 0.208 113 G C 0.190 175.181 174.900 0.151 0.000 1.159 113 G CA -0.129 45.051 45.100 0.133 0.000 0.784 113 G HN 0.338 nan 8.290 nan 0.000 0.535 114 F N 2.152 122.079 119.950 -0.037 0.000 2.660 114 F HA 0.271 4.796 4.527 -0.003 0.000 0.342 114 F C 1.884 177.663 175.800 -0.037 0.000 1.195 114 F CA -0.636 57.343 58.000 -0.036 0.000 1.300 114 F CB -0.216 38.748 39.000 -0.060 0.000 1.616 114 F HN -0.091 nan 8.300 nan 0.000 0.592 115 T N -0.136 114.464 114.554 0.077 0.000 2.607 115 T HA -0.252 4.097 4.350 -0.002 0.000 0.267 115 T C 2.039 176.754 174.700 0.025 0.000 1.049 115 T CA 1.878 64.002 62.100 0.039 0.000 1.162 115 T CB -0.064 68.808 68.868 0.007 0.000 0.863 115 T HN 0.355 nan 8.240 nan 0.000 0.424 116 N N 0.960 119.665 118.700 0.009 0.000 2.120 116 N HA -0.035 4.704 4.740 -0.002 0.000 0.188 116 N C 2.187 177.702 175.510 0.009 0.000 1.024 116 N CA 1.031 54.080 53.050 -0.001 0.000 0.852 116 N CB -0.589 37.887 38.487 -0.017 0.000 1.003 116 N HN 0.255 nan 8.380 nan 0.000 0.424 117 S N 1.088 116.817 115.700 0.048 0.000 2.383 117 S HA 0.084 4.553 4.470 -0.002 0.000 0.227 117 S C 2.137 176.726 174.600 -0.018 0.000 1.026 117 S CA 0.385 58.608 58.200 0.038 0.000 0.981 117 S CB -0.169 63.106 63.200 0.126 0.000 0.818 117 S HN 0.217 nan 8.310 nan 0.000 0.472 118 L N 1.097 122.327 121.223 0.013 0.000 2.013 118 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 118 L C 2.725 179.580 176.870 -0.025 0.000 1.073 118 L CA 1.594 56.427 54.840 -0.011 0.000 0.753 118 L CB -0.470 41.600 42.059 0.019 0.000 0.890 118 L HN 0.260 nan 8.230 nan 0.000 0.432 119 R N -0.059 120.428 120.500 -0.022 0.000 2.096 119 R HA -0.157 4.182 4.340 -0.002 0.000 0.235 119 R C 2.326 178.585 176.300 -0.069 0.000 1.127 119 R CA 1.447 57.524 56.100 -0.038 0.000 0.968 119 R CB -0.125 30.156 30.300 -0.031 0.000 0.861 119 R HN 0.285 nan 8.270 nan 0.000 0.440 120 M N 0.287 119.844 119.600 -0.072 0.000 2.175 120 M HA -0.134 4.345 4.480 -0.002 0.000 0.264 120 M C 2.094 178.298 176.300 -0.160 0.000 1.063 120 M CA 1.430 56.664 55.300 -0.109 0.000 1.119 120 M CB -0.020 32.537 32.600 -0.072 0.000 1.377 120 M HN 0.183 nan 8.290 nan 0.000 0.415 121 L N -0.632 120.529 121.223 -0.104 0.000 2.046 121 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 121 L C 2.557 179.357 176.870 -0.116 0.000 1.077 121 L CA 1.382 56.186 54.840 -0.059 0.000 0.747 121 L CB -0.719 41.334 42.059 -0.010 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N 0.086 119.838 119.800 -0.080 0.000 2.124 122 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 122 Q C 2.042 177.957 176.000 -0.142 0.000 0.977 122 Q CA 1.518 57.281 55.803 -0.066 0.000 0.850 122 Q CB 0.079 28.793 28.738 -0.039 0.000 0.901 122 Q HN 0.537 nan 8.270 nan 0.000 0.429 123 Q N -0.193 119.491 119.800 -0.192 0.000 2.482 123 Q HA -0.007 4.332 4.340 -0.002 0.000 0.209 123 Q C -0.350 175.406 176.000 -0.408 0.000 0.961 123 Q CA 0.333 55.998 55.803 -0.230 0.000 0.945 123 Q CB 0.387 29.013 28.738 -0.187 0.000 1.012 123 Q HN 0.215 nan 8.270 nan 0.000 0.515 124 K N 0.159 120.126 120.400 -0.721 0.000 3.192 124 K HA -0.186 4.133 4.320 -0.002 0.000 0.278 124 K C -0.685 175.074 176.600 -1.402 0.000 1.164 124 K CA 0.516 55.882 56.287 -1.536 0.000 0.816 124 K CB -1.327 30.638 32.500 -0.892 0.000 1.256 124 K HN 0.258 nan 8.250 nan 0.000 0.497 125 R N 0.364 120.377 120.500 -0.812 0.000 3.171 125 R HA 0.106 4.445 4.340 -0.002 0.000 0.241 125 R C 0.747 176.906 176.300 -0.235 0.000 1.421 125 R CA -0.337 55.500 56.100 -0.439 0.000 1.444 125 R CB -0.204 29.956 30.300 -0.233 0.000 1.247 125 R HN 0.266 nan 8.270 nan 0.000 0.636 126 W N 0.723 122.024 121.300 0.002 0.000 2.333 126 W HA -0.179 4.481 4.660 -0.000 0.000 0.316 126 W C 1.223 177.754 176.519 0.020 0.000 1.215 126 W CA 0.512 57.866 57.345 0.016 0.000 1.278 126 W CB -0.073 29.406 29.460 0.032 0.000 1.154 126 W HN 0.362 nan 8.180 nan 0.000 0.486 127 D N 0.127 120.662 120.400 0.226 0.000 2.178 127 D HA -0.133 4.506 4.640 -0.002 0.000 0.202 127 D C 1.770 178.120 176.300 0.083 0.000 0.974 127 D CA 1.386 55.468 54.000 0.136 0.000 0.841 127 D CB -0.432 40.428 40.800 0.099 0.000 0.953 127 D HN 0.282 nan 8.370 nan 0.000 0.478 128 E N 0.403 120.632 120.200 0.049 0.000 2.072 128 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 128 E C 2.100 178.717 176.600 0.029 0.000 0.985 128 E CA 0.961 57.372 56.400 0.019 0.000 0.801 128 E CB -0.052 29.638 29.700 -0.017 0.000 0.750 128 E HN 0.199 nan 8.360 nan 0.000 0.452 129 A N 1.427 124.274 122.820 0.045 0.000 1.940 129 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 129 A C 2.382 180.014 177.584 0.079 0.000 1.176 129 A CA 1.744 53.808 52.037 0.046 0.000 0.631 129 A CB -0.734 18.295 19.000 0.048 0.000 0.814 129 A HN 0.302 nan 8.150 nan 0.000 0.446 130 A N -0.688 122.201 122.820 0.115 0.000 1.902 130 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 130 A C 2.243 179.865 177.584 0.064 0.000 1.181 130 A CA 1.878 53.990 52.037 0.126 0.000 0.623 130 A CB -0.920 18.166 19.000 0.142 0.000 0.818 130 A HN 0.402 nan 8.150 nan 0.000 0.443 131 V N 1.024 120.960 119.914 0.036 0.000 2.427 131 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 131 V C 2.479 178.566 176.094 -0.012 0.000 1.051 131 V CA 2.019 64.314 62.300 -0.009 0.000 1.048 131 V CB -0.853 30.967 31.823 -0.005 0.000 0.666 131 V HN 0.746 nan 8.190 nan 0.000 0.456 132 N N 0.248 118.960 118.700 0.020 0.000 2.188 132 N HA -0.103 4.637 4.740 -0.002 0.000 0.184 132 N C 1.869 177.430 175.510 0.085 0.000 1.018 132 N CA 1.189 54.256 53.050 0.028 0.000 0.858 132 N CB -0.034 38.471 38.487 0.029 0.000 0.989 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.775 122.092 121.223 0.156 0.000 2.191 133 L HA -0.096 4.243 4.340 -0.002 0.000 0.212 133 L C 2.419 179.482 176.870 0.321 0.000 1.103 133 L CA 1.010 56.059 54.840 0.348 0.000 0.769 133 L CB -0.308 42.003 42.059 0.421 0.000 0.908 133 L HN 0.176 nan 8.230 nan 0.000 0.438 134 A N -0.430 122.390 122.820 -0.001 0.000 2.119 134 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 134 A C 1.302 178.703 177.584 -0.305 0.000 1.152 134 A CA 0.601 52.356 52.037 -0.470 0.000 0.708 134 A CB -0.208 18.308 19.000 -0.806 0.000 0.805 134 A HN 0.265 nan 8.150 nan 0.000 0.460 135 K N 1.824 122.176 120.400 -0.080 0.000 2.502 135 K HA 0.233 4.552 4.320 -0.002 0.000 0.244 135 K C -0.531 176.090 176.600 0.034 0.000 1.249 135 K CA 0.249 56.519 56.287 -0.029 0.000 1.193 135 K CB -0.216 32.261 32.500 -0.038 0.000 1.674 135 K HN 0.498 nan 8.250 nan 0.000 0.302 136 S N -1.193 114.588 115.700 0.134 0.000 2.570 136 S HA 0.285 4.754 4.470 -0.002 0.000 0.270 136 S C 0.508 175.265 174.600 0.263 0.000 1.149 136 S CA -1.181 57.133 58.200 0.189 0.000 0.837 136 S CB 1.987 65.422 63.200 0.392 0.000 1.124 136 S HN 0.467 nan 8.310 nan 0.000 0.465 137 R N -0.157 120.479 120.500 0.227 0.000 2.092 137 R HA -0.090 4.249 4.340 -0.002 0.000 0.231 137 R C 1.871 178.365 176.300 0.323 0.000 1.119 137 R CA 1.829 58.062 56.100 0.223 0.000 0.970 137 R CB -0.505 29.902 30.300 0.178 0.000 0.864 137 R HN 0.787 nan 8.270 nan 0.000 0.440 138 W N 0.805 122.237 121.300 0.220 0.000 2.304 138 W HA -0.324 4.336 4.660 -0.000 0.000 0.315 138 W C 1.820 178.474 176.519 0.224 0.000 1.233 138 W CA 1.988 59.475 57.345 0.236 0.000 1.261 138 W CB -0.922 28.747 29.460 0.349 0.000 1.150 138 W HN 0.236 nan 8.180 nan 0.000 0.494 139 Y N 1.399 121.738 120.300 0.064 0.000 2.200 139 Y HA -0.166 4.383 4.550 -0.001 0.000 0.290 139 Y C 2.129 177.953 175.900 -0.128 0.000 1.137 139 Y CA 2.638 60.585 58.100 -0.255 0.000 1.163 139 Y CB -0.906 37.498 38.460 -0.094 0.000 0.988 139 Y HN 0.002 nan 8.280 nan 0.000 0.518 140 N N -0.573 118.200 118.700 0.122 0.000 2.270 140 N HA -0.156 4.584 4.740 -0.002 0.000 0.181 140 N C 1.601 177.076 175.510 -0.057 0.000 1.016 140 N CA 1.187 54.249 53.050 0.019 0.000 0.870 140 N CB -0.034 38.521 38.487 0.113 0.000 0.979 140 N HN 0.343 nan 8.380 nan 0.000 0.431 141 Q N -0.484 119.308 119.800 -0.013 0.000 2.163 141 Q HA 0.056 4.396 4.340 -0.002 0.000 0.198 141 Q C 0.468 176.426 176.000 -0.070 0.000 0.954 141 Q CA 1.051 56.846 55.803 -0.013 0.000 0.851 141 Q CB 0.036 28.810 28.738 0.060 0.000 0.928 141 Q HN 0.426 nan 8.270 nan 0.000 0.459 142 T N -1.988 112.478 114.554 -0.146 0.000 3.504 142 T HA 0.293 4.642 4.350 -0.002 0.000 0.286 142 T C -2.333 172.151 174.700 -0.361 0.000 1.530 142 T CA -1.524 60.470 62.100 -0.177 0.000 1.652 142 T CB 1.323 70.154 68.868 -0.061 0.000 0.895 142 T HN -0.110 nan 8.240 nan 0.000 0.674 143 P HA -0.074 nan 4.420 nan 0.000 0.217 143 P C 1.191 178.213 177.300 -0.463 0.000 1.150 143 P CA 1.045 63.728 63.100 -0.694 0.000 0.832 143 P CB 0.205 31.529 31.700 -0.628 0.000 0.787 144 N N -0.109 118.424 118.700 -0.279 0.000 2.084 144 N HA -0.137 4.602 4.740 -0.002 0.000 0.190 144 N C 1.980 177.386 175.510 -0.173 0.000 1.030 144 N CA 0.947 53.881 53.050 -0.194 0.000 0.849 144 N CB -0.852 37.553 38.487 -0.136 0.000 1.012 144 N HN 0.156 nan 8.380 nan 0.000 0.423 145 R N 0.783 121.193 120.500 -0.150 0.000 2.073 145 R HA -0.010 4.329 4.340 -0.002 0.000 0.234 145 R C 1.974 178.212 176.300 -0.102 0.000 1.134 145 R CA 1.410 57.470 56.100 -0.066 0.000 0.952 145 R CB -0.273 30.041 30.300 0.022 0.000 0.850 145 R HN 0.199 nan 8.270 nan 0.000 0.433 146 A N 1.455 124.049 122.820 -0.376 0.000 1.908 146 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 146 A C 2.003 179.440 177.584 -0.246 0.000 1.181 146 A CA 1.654 53.263 52.037 -0.715 0.000 0.627 146 A CB -0.351 17.780 19.000 -1.449 0.000 0.818 146 A HN 0.352 nan 8.150 nan 0.000 0.445 147 K N -0.598 119.712 120.400 -0.149 0.000 2.063 147 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 147 K C 2.280 178.888 176.600 0.013 0.000 1.048 147 K CA 1.501 57.791 56.287 0.006 0.000 0.928 147 K CB -0.219 32.268 32.500 -0.022 0.000 0.713 147 K HN 0.424 nan 8.250 nan 0.000 0.442 148 R N 0.515 120.988 120.500 -0.046 0.000 2.081 148 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 148 R C 2.363 178.744 176.300 0.135 0.000 1.131 148 R CA 1.152 57.204 56.100 -0.080 0.000 0.960 148 R CB -0.407 29.674 30.300 -0.366 0.000 0.856 148 R HN 0.008 nan 8.270 nan 0.000 0.436 149 V N 1.380 121.427 119.914 0.222 0.000 2.358 149 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 149 V C 2.257 178.510 176.094 0.265 0.000 1.047 149 V CA 1.571 64.039 62.300 0.279 0.000 1.035 149 V CB -0.335 31.767 31.823 0.465 0.000 0.658 149 V HN 0.260 nan 8.190 nan 0.000 0.452 150 I N -0.042 120.742 120.570 0.356 0.000 2.163 150 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 150 I C 2.540 178.809 176.117 0.254 0.000 1.085 150 I CA 1.949 63.483 61.300 0.390 0.000 1.347 150 I CB -0.645 37.535 38.000 0.299 0.000 1.044 150 I HN 0.294 nan 8.210 nan 0.000 0.408 151 T N -0.047 114.597 114.554 0.150 0.000 2.788 151 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 151 T C 1.877 176.600 174.700 0.039 0.000 1.044 151 T CA 1.928 64.080 62.100 0.087 0.000 1.139 151 T CB -0.272 68.628 68.868 0.054 0.000 0.867 151 T HN 0.394 nan 8.240 nan 0.000 0.454 152 T N 1.500 116.068 114.554 0.022 0.000 2.737 152 T HA -0.017 4.332 4.350 -0.002 0.000 0.265 152 T C 1.538 176.114 174.700 -0.208 0.000 1.038 152 T CA 0.976 62.995 62.100 -0.135 0.000 1.144 152 T CB -0.439 68.325 68.868 -0.173 0.000 0.866 152 T HN 0.277 nan 8.240 nan 0.000 0.434 153 F N 1.273 121.173 119.950 -0.082 0.000 2.186 153 F HA 0.108 4.635 4.527 -0.001 0.000 0.299 153 F C 2.545 178.223 175.800 -0.204 0.000 1.090 153 F CA 0.549 58.470 58.000 -0.131 0.000 1.307 153 F CB -0.385 38.643 39.000 0.048 0.000 1.019 153 F HN -0.024 nan 8.300 nan 0.000 0.489 154 R N -0.069 120.508 120.500 0.129 0.000 2.070 154 R HA -0.165 4.174 4.340 -0.002 0.000 0.233 154 R C 2.237 178.461 176.300 -0.126 0.000 1.137 154 R CA 2.219 58.361 56.100 0.071 0.000 0.945 154 R CB -0.471 29.894 30.300 0.109 0.000 0.845 154 R HN 0.407 nan 8.270 nan 0.000 0.430 155 T N -4.422 110.036 114.554 -0.160 0.000 3.040 155 T HA 0.175 4.524 4.350 -0.002 0.000 0.252 155 T C 1.323 175.831 174.700 -0.321 0.000 1.064 155 T CA 0.628 62.611 62.100 -0.197 0.000 1.110 155 T CB 0.594 69.399 68.868 -0.104 0.000 0.921 155 T HN 0.426 nan 8.240 nan 0.000 0.480 156 G N 1.709 110.263 108.800 -0.410 0.000 2.153 156 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.252 156 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.252 156 G C 0.251 174.915 174.900 -0.394 0.000 0.994 156 G CA 0.833 45.660 45.100 -0.456 0.000 0.698 156 G HN 1.279 nan 8.290 nan 0.000 0.521 157 T N -4.579 109.777 114.554 -0.331 0.000 2.907 157 T HA 0.577 4.927 4.350 -0.002 0.000 0.290 157 T C 0.278 174.827 174.700 -0.253 0.000 1.066 157 T CA -0.565 61.378 62.100 -0.262 0.000 1.012 157 T CB 1.377 70.196 68.868 -0.082 0.000 1.184 157 T HN 0.303 nan 8.240 nan 0.000 0.522 158 W N 0.465 121.765 121.300 0.000 0.000 3.391 158 W HA 0.252 4.912 4.660 -0.001 0.000 0.372 158 W C 0.782 177.362 176.519 0.103 0.000 1.171 158 W CA -0.594 56.786 57.345 0.057 0.000 1.862 158 W CB 0.071 29.546 29.460 0.024 0.000 1.048 158 W HN 0.736 nan 8.180 nan 0.000 0.726 159 D N 0.713 121.246 120.400 0.222 0.000 2.182 159 D HA -0.199 4.440 4.640 -0.002 0.000 0.201 159 D C 2.200 178.577 176.300 0.127 0.000 0.986 159 D CA 1.555 55.646 54.000 0.152 0.000 0.847 159 D CB -0.455 40.389 40.800 0.074 0.000 0.942 159 D HN 0.216 nan 8.370 nan 0.000 0.467 160 A N -0.504 122.392 122.820 0.127 0.000 2.168 160 A HA -0.126 4.193 4.320 -0.002 0.000 0.215 160 A C 1.248 178.729 177.584 -0.171 0.000 1.152 160 A CA 0.695 52.709 52.037 -0.037 0.000 0.716 160 A CB -0.511 18.436 19.000 -0.088 0.000 0.794 160 A HN 0.248 nan 8.150 nan 0.000 0.465 161 Y N 0.072 120.441 120.300 0.115 0.000 2.458 161 Y HA 0.210 4.759 4.550 -0.002 0.000 0.256 161 Y C 0.941 176.865 175.900 0.040 0.000 1.159 161 Y CA -0.031 58.120 58.100 0.086 0.000 1.261 161 Y CB 0.310 38.843 38.460 0.121 0.000 1.119 161 Y HN 0.164 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.481 120.400 0.135 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.333 56.287 0.077 0.000 0.838 162 K CB 0.000 32.550 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543