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 3p75_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALDRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.719 176.870 -0.251 0.000 1.165 7 L CA 0.000 54.735 54.840 -0.175 0.000 0.813 7 L CB 0.000 42.071 42.059 0.020 0.000 0.961 8 H N 0.044 119.180 119.070 0.111 0.000 2.717 8 H HA 0.441 5.350 4.556 0.589 0.000 0.366 8 H C -1.152 174.220 175.328 0.074 0.000 1.132 8 H CA -0.971 55.123 56.048 0.077 0.000 1.180 8 H CB 2.640 32.453 29.762 0.086 0.000 1.678 8 H HN 0.271 nan 8.280 nan 0.000 0.537 9 K N 2.319 122.806 120.400 0.144 0.000 2.227 9 K HA 0.220 4.894 4.320 0.591 0.000 0.280 9 K C -0.603 176.047 176.600 0.084 0.000 1.041 9 K CA -0.387 55.927 56.287 0.045 0.000 0.905 9 K CB 1.278 33.710 32.500 -0.114 0.000 1.068 9 K HN 0.561 nan 8.250 nan 0.000 0.470 10 E N 3.644 123.911 120.200 0.112 0.000 2.171 10 E HA 0.265 4.969 4.350 0.591 0.000 0.271 10 E C -2.530 174.145 176.600 0.126 0.000 0.916 10 E CA -2.321 54.177 56.400 0.164 0.000 0.774 10 E CB 1.650 31.556 29.700 0.343 0.000 1.128 10 E HN 0.229 nan 8.360 nan 0.000 0.403 11 P HA 0.119 nan 4.420 nan 0.000 0.271 11 P C -1.267 176.098 177.300 0.108 0.000 1.216 11 P CA 0.153 63.294 63.100 0.068 0.000 0.776 11 P CB 0.910 32.634 31.700 0.040 0.000 0.881 12 A N 1.738 124.600 122.820 0.070 0.000 2.594 12 A HA 0.813 5.488 4.320 0.591 0.000 0.291 12 A C -0.784 176.824 177.584 0.040 0.000 1.105 12 A CA -0.417 51.672 52.037 0.087 0.000 0.694 12 A CB 1.242 20.281 19.000 0.066 0.000 1.291 12 A HN 0.489 nan 8.150 nan 0.000 0.410 13 T N -1.057 113.528 114.554 0.053 0.000 2.908 13 T HA 0.609 5.314 4.350 0.591 0.000 0.290 13 T C -0.511 174.212 174.700 0.039 0.000 1.034 13 T CA -0.631 61.490 62.100 0.035 0.000 1.010 13 T CB 1.183 70.072 68.868 0.035 0.000 1.068 13 T HN 1.150 nan 8.240 nan 0.000 0.481 14 L N 2.335 123.573 121.223 0.025 0.000 2.416 14 L HA 0.423 5.117 4.340 0.591 0.000 0.272 14 L C 0.509 177.402 176.870 0.038 0.000 1.161 14 L CA -0.110 54.746 54.840 0.028 0.000 0.845 14 L CB -0.272 41.796 42.059 0.014 0.000 1.119 14 L HN 0.845 nan 8.230 nan 0.000 0.464 15 I N 2.258 122.858 120.570 0.050 0.000 2.900 15 I HA 0.191 4.716 4.170 0.591 0.000 0.251 15 I C 0.418 176.554 176.117 0.033 0.000 1.102 15 I CA 0.038 61.365 61.300 0.045 0.000 1.457 15 I CB 0.072 38.107 38.000 0.059 0.000 1.285 15 I HN 0.537 nan 8.210 nan 0.000 0.459 16 K N 0.870 121.292 120.400 0.036 0.000 2.557 16 K HA 0.567 5.242 4.320 0.591 0.000 0.257 16 K C -1.398 175.219 176.600 0.028 0.000 0.933 16 K CA -0.596 55.706 56.287 0.025 0.000 0.820 16 K CB 2.182 34.693 32.500 0.018 0.000 1.330 16 K HN 0.070 nan 8.250 nan 0.000 0.432 17 A N 3.733 126.566 122.820 0.020 0.000 2.462 17 A HA 0.332 5.006 4.320 0.591 0.000 0.243 17 A C 0.496 178.090 177.584 0.017 0.000 1.076 17 A CA 0.040 52.092 52.037 0.025 0.000 0.773 17 A CB 0.001 19.016 19.000 0.024 0.000 1.010 17 A HN 0.755 nan 8.150 nan 0.000 0.493 18 I N -0.071 120.514 120.570 0.025 0.000 3.393 18 I HA 0.196 4.720 4.170 0.591 0.000 0.250 18 I C 0.544 176.670 176.117 0.015 0.000 1.122 18 I CA 0.604 61.909 61.300 0.009 0.000 1.484 18 I CB 0.188 38.195 38.000 0.012 0.000 1.468 18 I HN 0.870 nan 8.210 nan 0.000 0.461 19 D N -0.843 119.586 120.400 0.048 0.000 3.057 19 D HA 0.133 5.127 4.640 0.591 0.000 0.328 19 D C 1.011 177.372 176.300 0.101 0.000 1.317 19 D CA 0.182 54.235 54.000 0.090 0.000 0.973 19 D CB 0.182 41.042 40.800 0.101 0.000 1.424 19 D HN 0.009 nan 8.370 nan 0.000 0.569 20 G N -0.505 108.365 108.800 0.117 0.000 2.469 20 G HA2 -0.174 4.140 3.960 0.591 0.000 0.220 20 G HA3 -0.174 4.140 3.960 0.591 0.000 0.220 20 G C 0.640 175.595 174.900 0.093 0.000 1.136 20 G CA 1.782 46.949 45.100 0.111 0.000 0.759 20 G HN 0.714 nan 8.290 nan 0.000 0.562 21 D N -2.185 118.261 120.400 0.075 0.000 2.535 21 D HA 0.238 5.232 4.640 0.591 0.000 0.229 21 D C 0.281 176.613 176.300 0.054 0.000 1.238 21 D CA -0.267 53.771 54.000 0.063 0.000 0.824 21 D CB 0.268 41.104 40.800 0.060 0.000 1.045 21 D HN 0.025 nan 8.370 nan 0.000 0.500 22 T N -0.273 114.316 114.554 0.058 0.000 2.971 22 T HA 0.600 5.304 4.350 0.591 0.000 0.304 22 T C -1.786 172.953 174.700 0.066 0.000 1.038 22 T CA -0.508 61.626 62.100 0.057 0.000 1.007 22 T CB 1.516 70.403 68.868 0.031 0.000 1.055 22 T HN -0.098 nan 8.240 nan 0.000 0.451 23 V N 4.195 124.164 119.914 0.092 0.000 2.932 23 V HA 0.562 5.036 4.120 0.591 0.000 0.307 23 V C -0.627 175.551 176.094 0.139 0.000 1.147 23 V CA -1.133 61.221 62.300 0.091 0.000 0.951 23 V CB 2.394 34.259 31.823 0.070 0.000 1.031 23 V HN 0.831 nan 8.190 nan 0.000 0.426 24 K N 3.588 124.054 120.400 0.110 0.000 2.240 24 K HA 0.781 5.456 4.320 0.591 0.000 0.271 24 K C -1.401 175.289 176.600 0.149 0.000 1.018 24 K CA -0.369 56.000 56.287 0.137 0.000 0.874 24 K CB 0.871 33.420 32.500 0.083 0.000 1.098 24 K HN 0.610 nan 8.250 nan 0.000 0.458 25 L N 3.898 125.265 121.223 0.240 0.000 2.323 25 L HA 0.526 5.220 4.340 0.591 0.000 0.265 25 L C -0.263 176.748 176.870 0.234 0.000 1.012 25 L CA -1.179 53.778 54.840 0.195 0.000 0.820 25 L CB 2.014 44.147 42.059 0.124 0.000 1.334 25 L HN 0.610 nan 8.230 nan 0.000 0.427 26 M N 2.253 121.956 119.600 0.172 0.000 2.144 26 M HA 0.297 5.132 4.480 0.591 0.000 0.356 26 M C -1.772 174.679 176.300 0.251 0.000 1.217 26 M CA -0.326 55.085 55.300 0.185 0.000 1.087 26 M CB 0.687 33.351 32.600 0.106 0.000 1.609 26 M HN 0.478 nan 8.290 nan 0.000 0.467 27 Y N 4.936 125.336 120.300 0.168 0.000 2.329 27 Y HA 0.305 5.211 4.550 0.594 0.000 0.328 27 Y C -0.353 175.642 175.900 0.157 0.000 0.992 27 Y CA -0.864 57.351 58.100 0.192 0.000 1.151 27 Y CB 0.951 39.639 38.460 0.380 0.000 1.150 27 Y HN 0.821 nan 8.280 nan 0.000 0.450 28 K N 4.780 124.904 120.400 -0.462 0.000 3.077 28 K HA -0.217 4.457 4.320 0.591 0.000 0.264 28 K C 0.834 177.355 176.600 -0.132 0.000 1.008 28 K CA 1.051 57.120 56.287 -0.363 0.000 0.740 28 K CB -1.562 30.622 32.500 -0.526 0.000 1.273 28 K HN 1.440 nan 8.250 nan 0.000 0.477 29 G N -0.361 108.408 108.800 -0.051 0.000 2.153 29 G HA2 -0.309 4.006 3.960 0.591 0.000 0.252 29 G HA3 -0.309 4.006 3.960 0.591 0.000 0.252 29 G C -0.280 174.634 174.900 0.023 0.000 0.994 29 G CA 0.623 45.720 45.100 -0.006 0.000 0.698 29 G HN 0.309 nan 8.290 nan 0.000 0.521 30 Q N -0.350 119.483 119.800 0.056 0.000 2.356 30 Q HA 0.458 5.152 4.340 0.591 0.000 0.270 30 Q C -2.793 173.287 176.000 0.132 0.000 1.058 30 Q CA -2.096 53.757 55.803 0.084 0.000 0.802 30 Q CB 2.474 31.264 28.738 0.087 0.000 1.303 30 Q HN 0.165 nan 8.270 nan 0.000 0.444 31 P HA 0.176 nan 4.420 nan 0.000 0.267 31 P C -0.693 176.680 177.300 0.122 0.000 1.205 31 P CA 0.166 63.334 63.100 0.114 0.000 0.765 31 P CB 0.428 32.171 31.700 0.071 0.000 0.828 32 M N 2.285 121.983 119.600 0.163 0.000 2.277 32 M HA 0.282 5.117 4.480 0.591 0.000 0.282 32 M C -1.060 175.270 176.300 0.050 0.000 1.074 32 M CA -0.268 55.069 55.300 0.062 0.000 0.954 32 M CB 1.879 34.506 32.600 0.044 0.000 1.672 32 M HN 0.095 nan 8.290 nan 0.000 0.471 33 T N 4.409 118.932 114.554 -0.051 0.000 2.884 33 T HA 0.457 5.161 4.350 0.591 0.000 0.298 33 T C -1.025 173.567 174.700 -0.180 0.000 0.998 33 T CA 0.362 62.455 62.100 -0.012 0.000 1.124 33 T CB 0.108 68.966 68.868 -0.016 0.000 0.931 33 T HN 0.379 nan 8.240 nan 0.000 0.531 34 F N 1.893 121.840 119.950 -0.006 0.000 2.495 34 F HA 0.578 5.465 4.527 0.599 0.000 0.327 34 F C 0.396 176.176 175.800 -0.033 0.000 1.103 34 F CA -1.177 56.803 58.000 -0.032 0.000 0.949 34 F CB 1.681 40.636 39.000 -0.074 0.000 1.142 34 F HN 0.263 nan 8.300 nan 0.000 0.457 35 R N 3.039 123.589 120.500 0.083 0.000 2.338 35 R HA 0.551 5.245 4.340 0.591 0.000 0.317 35 R C -1.521 174.801 176.300 0.036 0.000 0.968 35 R CA -0.654 55.468 56.100 0.037 0.000 0.849 35 R CB 0.578 30.868 30.300 -0.016 0.000 1.128 35 R HN 0.544 nan 8.270 nan 0.000 0.448 36 L N 5.234 126.474 121.223 0.029 0.000 2.513 36 L HA 0.154 4.848 4.340 0.591 0.000 0.272 36 L C 0.059 176.917 176.870 -0.020 0.000 1.187 36 L CA 0.539 55.381 54.840 0.005 0.000 0.895 36 L CB 0.171 42.249 42.059 0.031 0.000 1.147 36 L HN 0.612 nan 8.230 nan 0.000 0.483 37 L N 5.787 126.940 121.223 -0.116 0.000 2.490 37 L HA 0.028 4.722 4.340 0.591 0.000 0.274 37 L C 0.992 177.885 176.870 0.038 0.000 1.201 37 L CA -0.111 54.647 54.840 -0.136 0.000 0.869 37 L CB 0.139 41.873 42.059 -0.541 0.000 1.123 37 L HN 0.616 nan 8.230 nan 0.000 0.484 38 L N 1.811 123.106 121.223 0.120 0.000 4.937 38 L HA -0.193 4.502 4.340 0.591 0.000 0.422 38 L C -0.276 176.691 176.870 0.163 0.000 1.059 38 L CA 0.274 55.217 54.840 0.172 0.000 1.111 38 L CB -1.871 40.324 42.059 0.226 0.000 2.033 38 L HN 0.568 nan 8.230 nan 0.000 0.708 39 V N -4.611 115.400 119.914 0.162 0.000 3.078 39 V HA 0.941 5.415 4.120 0.591 0.000 0.311 39 V C -0.928 175.271 176.094 0.176 0.000 1.138 39 V CA -0.579 61.806 62.300 0.141 0.000 1.007 39 V CB 2.730 34.614 31.823 0.101 0.000 1.045 39 V HN 0.120 nan 8.190 nan 0.000 0.432 40 D N 1.745 122.229 120.400 0.141 0.000 2.602 40 D HA 0.530 5.524 4.640 0.591 0.000 0.245 40 D C -0.115 176.225 176.300 0.067 0.000 1.325 40 D CA 0.156 54.245 54.000 0.147 0.000 0.952 40 D CB 1.881 42.796 40.800 0.191 0.000 1.317 40 D HN 1.121 nan 8.370 nan 0.000 0.577 41 T N 1.541 116.129 114.554 0.057 0.000 2.910 41 T HA 0.602 5.307 4.350 0.591 0.000 0.293 41 T C -2.295 172.422 174.700 0.029 0.000 1.015 41 T CA -1.626 60.488 62.100 0.024 0.000 1.094 41 T CB 1.096 69.987 68.868 0.039 0.000 0.968 41 T HN 0.119 nan 8.240 nan 0.000 0.521 42 P HA 0.173 nan 4.420 nan 0.000 0.266 42 P C 0.340 177.658 177.300 0.030 0.000 1.193 42 P CA -0.110 62.994 63.100 0.007 0.000 0.770 42 P CB 0.329 32.027 31.700 -0.004 0.000 0.836 51 N N 1.154 119.898 118.700 0.073 0.000 2.449 51 N HA 0.084 5.178 4.740 0.591 0.000 0.191 51 N C -0.252 175.210 175.510 -0.081 0.000 1.161 51 N CA 0.361 53.412 53.050 0.000 0.000 0.863 51 N CB -0.229 38.302 38.487 0.075 0.000 0.980 51 N HN 0.457 nan 8.380 nan 0.000 0.458 52 E N -0.009 120.126 120.200 -0.108 0.000 2.232 52 E HA 0.222 4.927 4.350 0.591 0.000 0.264 52 E C -0.720 175.778 176.600 -0.170 0.000 0.973 52 E CA -1.087 55.249 56.400 -0.106 0.000 0.849 52 E CB 1.584 31.250 29.700 -0.056 0.000 1.198 52 E HN 0.036 nan 8.360 nan 0.000 0.407 53 K N 1.042 121.342 120.400 -0.168 0.000 2.484 53 K HA -0.095 4.579 4.320 0.591 0.000 0.280 53 K C -0.780 175.686 176.600 -0.223 0.000 1.013 53 K CA 0.561 56.677 56.287 -0.284 0.000 1.029 53 K CB 0.074 32.406 32.500 -0.280 0.000 0.902 53 K HN 0.555 nan 8.250 nan 0.000 0.481 54 Y N 0.131 120.337 120.300 -0.157 0.000 4.936 54 Y HA -0.277 4.628 4.550 0.592 0.000 0.260 54 Y C 1.373 177.184 175.900 -0.149 0.000 0.928 54 Y CA 1.134 59.144 58.100 -0.149 0.000 1.869 54 Y CB -2.041 36.324 38.460 -0.158 0.000 1.344 54 Y HN 0.901 nan 8.280 nan 0.000 0.521 55 G N -0.194 108.542 108.800 -0.107 0.000 2.421 55 G HA2 -0.166 4.148 3.960 0.591 0.000 0.216 55 G HA3 -0.166 4.148 3.960 0.591 0.000 0.216 55 G C -0.532 174.273 174.900 -0.158 0.000 1.171 55 G CA 1.555 46.582 45.100 -0.122 0.000 0.775 55 G HN 0.394 nan 8.290 nan 0.000 0.543 56 P HA -0.007 nan 4.420 nan 0.000 0.217 56 P C 1.486 178.795 177.300 0.014 0.000 1.150 56 P CA 1.229 64.164 63.100 -0.274 0.000 0.832 56 P CB 0.096 31.553 31.700 -0.404 0.000 0.787 57 E N -0.400 119.802 120.200 0.004 0.000 2.072 57 E HA -0.116 4.589 4.350 0.591 0.000 0.191 57 E C 2.131 178.805 176.600 0.123 0.000 0.985 57 E CA 1.476 57.930 56.400 0.089 0.000 0.801 57 E CB -1.170 28.611 29.700 0.135 0.000 0.750 57 E HN 0.099 nan 8.360 nan 0.000 0.452 58 A N 0.375 123.248 122.820 0.089 0.000 1.877 58 A HA -0.210 4.465 4.320 0.591 0.000 0.216 58 A C 2.353 180.037 177.584 0.167 0.000 1.186 58 A CA 1.937 54.027 52.037 0.089 0.000 0.620 58 A CB -0.773 18.253 19.000 0.044 0.000 0.822 58 A HN 0.209 nan 8.150 nan 0.000 0.443 59 S N -0.036 115.771 115.700 0.178 0.000 2.359 59 S HA -0.114 4.710 4.470 0.591 0.000 0.224 59 S C 2.322 177.032 174.600 0.184 0.000 1.035 59 S CA 1.389 59.711 58.200 0.203 0.000 1.018 59 S CB -0.568 62.816 63.200 0.306 0.000 0.876 59 S HN 0.827 nan 8.310 nan 0.000 0.448 60 A N 0.694 123.627 122.820 0.188 0.000 1.933 60 A HA -0.078 4.596 4.320 0.591 0.000 0.218 60 A C 1.919 179.602 177.584 0.166 0.000 1.175 60 A CA 1.434 53.564 52.037 0.154 0.000 0.628 60 A CB -0.835 18.250 19.000 0.141 0.000 0.814 60 A HN 0.522 nan 8.150 nan 0.000 0.444 61 F N 1.021 121.000 119.950 0.048 0.000 2.113 61 F HA -0.146 4.730 4.527 0.581 0.000 0.297 61 F C 2.497 178.313 175.800 0.028 0.000 1.103 61 F CA 2.244 60.264 58.000 0.034 0.000 1.248 61 F CB -0.355 38.663 39.000 0.030 0.000 0.999 61 F HN 0.199 nan 8.300 nan 0.000 0.475 62 T N 0.458 115.182 114.554 0.282 0.000 2.777 62 T HA -0.209 4.496 4.350 0.591 0.000 0.266 62 T C 1.945 176.666 174.700 0.035 0.000 1.040 62 T CA 1.578 63.767 62.100 0.149 0.000 1.141 62 T CB -0.300 68.666 68.868 0.163 0.000 0.868 62 T HN 0.238 nan 8.240 nan 0.000 0.444 63 K N 1.124 121.553 120.400 0.050 0.000 2.032 63 K HA -0.145 4.529 4.320 0.591 0.000 0.209 63 K C 2.351 178.939 176.600 -0.020 0.000 1.048 63 K CA 1.513 57.813 56.287 0.021 0.000 0.927 63 K CB -0.090 32.433 32.500 0.040 0.000 0.712 63 K HN 0.133 nan 8.250 nan 0.000 0.441 64 K N -0.027 120.344 120.400 -0.048 0.000 2.057 64 K HA -0.157 4.517 4.320 0.591 0.000 0.207 64 K C 2.169 178.690 176.600 -0.132 0.000 1.049 64 K CA 1.701 57.935 56.287 -0.089 0.000 0.931 64 K CB -0.092 32.337 32.500 -0.119 0.000 0.714 64 K HN 0.088 nan 8.250 nan 0.000 0.440 65 M N 0.210 119.691 119.600 -0.198 0.000 2.132 65 M HA -0.136 4.699 4.480 0.591 0.000 0.263 65 M C 1.830 178.072 176.300 -0.097 0.000 1.065 65 M CA 1.428 56.609 55.300 -0.197 0.000 1.122 65 M CB 0.037 32.478 32.600 -0.265 0.000 1.365 65 M HN 0.134 nan 8.290 nan 0.000 0.411 66 V N -2.963 116.915 119.914 -0.062 0.000 2.591 66 V HA -0.071 4.403 4.120 0.591 0.000 0.249 66 V C 1.621 177.699 176.094 -0.026 0.000 1.053 66 V CA 1.623 63.903 62.300 -0.034 0.000 1.068 66 V CB -1.151 30.662 31.823 -0.016 0.000 0.689 66 V HN 0.502 nan 8.190 nan 0.000 0.462 67 E N 1.068 121.251 120.200 -0.028 0.000 2.285 67 E HA -0.051 4.653 4.350 0.591 0.000 0.194 67 E C 1.310 177.896 176.600 -0.023 0.000 0.997 67 E CA 0.974 57.363 56.400 -0.019 0.000 0.845 67 E CB -0.139 29.552 29.700 -0.015 0.000 0.782 67 E HN 0.632 nan 8.360 nan 0.000 0.491 68 N N 0.490 119.169 118.700 -0.036 0.000 2.280 68 N HA 0.075 5.170 4.740 0.591 0.000 0.192 68 N C -0.095 175.398 175.510 -0.030 0.000 1.109 68 N CA 0.092 53.121 53.050 -0.035 0.000 0.855 68 N CB 0.616 39.075 38.487 -0.048 0.000 0.974 68 N HN -0.019 nan 8.380 nan 0.000 0.482 69 A N 1.019 123.823 122.820 -0.028 0.000 2.409 69 A HA 0.166 4.841 4.320 0.591 0.000 0.267 69 A C 1.135 178.713 177.584 -0.010 0.000 1.127 69 A CA -0.225 51.802 52.037 -0.018 0.000 0.795 69 A CB 0.592 19.583 19.000 -0.015 0.000 1.061 69 A HN 0.080 nan 8.150 nan 0.000 0.502 70 K N 0.943 121.339 120.400 -0.007 0.000 2.155 70 K HA -0.048 4.627 4.320 0.591 0.000 0.203 70 K C 0.666 177.266 176.600 -0.001 0.000 1.052 70 K CA 1.232 57.517 56.287 -0.004 0.000 0.948 70 K CB 0.079 32.576 32.500 -0.004 0.000 0.728 70 K HN 0.635 nan 8.250 nan 0.000 0.448 71 K N 1.040 121.440 120.400 0.001 0.000 2.507 71 K HA 0.352 5.026 4.320 0.591 0.000 0.251 71 K C -1.500 175.106 176.600 0.011 0.000 0.943 71 K CA -0.370 55.920 56.287 0.005 0.000 0.794 71 K CB 1.285 33.787 32.500 0.003 0.000 1.188 71 K HN -0.113 nan 8.250 nan 0.000 0.428 72 I N 3.188 123.763 120.570 0.008 0.000 2.404 72 I HA 0.299 4.824 4.170 0.591 0.000 0.293 72 I C -0.492 175.629 176.117 0.007 0.000 0.992 72 I CA -0.610 60.694 61.300 0.006 0.000 1.149 72 I CB 1.984 39.973 38.000 -0.018 0.000 1.315 72 I HN 0.572 nan 8.210 nan 0.000 0.446 73 E N 4.450 124.669 120.200 0.032 0.000 2.256 73 E HA 0.573 5.277 4.350 0.591 0.000 0.267 73 E C -1.389 175.213 176.600 0.003 0.000 0.892 73 E CA -0.807 55.608 56.400 0.024 0.000 0.775 73 E CB 3.184 32.889 29.700 0.009 0.000 1.207 73 E HN 0.189 nan 8.360 nan 0.000 0.420 74 V N 2.085 121.941 119.914 -0.097 0.000 2.435 74 V HA 0.258 4.733 4.120 0.591 0.000 0.290 74 V C -0.521 175.475 176.094 -0.162 0.000 1.030 74 V CA -0.372 61.745 62.300 -0.304 0.000 0.881 74 V CB 1.599 33.021 31.823 -0.669 0.000 0.983 74 V HN 0.667 nan 8.190 nan 0.000 0.445 75 E N 4.473 124.616 120.200 -0.095 0.000 2.235 75 E HA 0.421 5.125 4.350 0.591 0.000 0.252 75 E C -1.311 175.303 176.600 0.022 0.000 0.886 75 E CA -0.555 55.905 56.400 0.100 0.000 0.767 75 E CB 0.848 30.800 29.700 0.420 0.000 1.205 75 E HN 0.478 nan 8.360 nan 0.000 0.421 76 F N 2.041 122.092 119.950 0.167 0.000 2.450 76 F HA 0.149 5.040 4.527 0.607 0.000 0.339 76 F C 1.357 177.246 175.800 0.148 0.000 1.146 76 F CA 0.083 58.151 58.000 0.112 0.000 1.267 76 F CB 0.490 39.540 39.000 0.083 0.000 1.178 76 F HN 0.448 nan 8.300 nan 0.000 0.585 77 D N 0.604 121.180 120.400 0.294 0.000 2.507 77 D HA 0.182 5.177 4.640 0.591 0.000 0.280 77 D C 0.677 177.073 176.300 0.161 0.000 1.219 77 D CA -0.243 53.894 54.000 0.230 0.000 1.085 77 D CB 0.951 41.865 40.800 0.190 0.000 1.134 77 D HN 0.428 nan 8.370 nan 0.000 0.583 78 K N -0.407 120.056 120.400 0.105 0.000 2.426 78 K HA 0.186 4.861 4.320 0.591 0.000 0.193 78 K C 0.992 177.620 176.600 0.048 0.000 1.028 78 K CA -0.178 56.148 56.287 0.065 0.000 1.047 78 K CB 0.768 33.292 32.500 0.041 0.000 0.821 78 K HN 0.268 nan 8.250 nan 0.000 0.513 79 G N 1.632 110.465 108.800 0.056 0.000 2.945 79 G HA2 0.018 4.332 3.960 0.591 0.000 0.156 79 G HA3 0.018 4.332 3.960 0.591 0.000 0.156 79 G C -0.684 174.221 174.900 0.010 0.000 1.375 79 G CA -0.419 44.699 45.100 0.030 0.000 1.039 79 G HN 0.206 nan 8.290 nan 0.000 0.586 80 Q N -0.158 119.634 119.800 -0.012 0.000 2.337 80 Q HA 0.246 4.940 4.340 0.591 0.000 0.270 80 Q C 0.564 176.552 176.000 -0.019 0.000 1.002 80 Q CA -0.099 55.679 55.803 -0.041 0.000 0.888 80 Q CB 0.992 29.685 28.738 -0.074 0.000 1.222 80 Q HN 0.489 nan 8.270 nan 0.000 0.400 81 R N 1.533 121.994 120.500 -0.064 0.000 2.223 81 R HA 0.077 4.771 4.340 0.591 0.000 0.198 81 R C 0.261 176.554 176.300 -0.011 0.000 0.984 81 R CA 1.063 57.125 56.100 -0.064 0.000 1.018 81 R CB 0.508 30.570 30.300 -0.397 0.000 0.945 81 R HN 0.864 nan 8.270 nan 0.000 0.479 82 T N -0.526 113.989 114.554 -0.066 0.000 2.900 82 T HA 0.291 4.995 4.350 0.591 0.000 0.295 82 T C -0.618 174.028 174.700 -0.091 0.000 1.044 82 T CA -1.179 60.875 62.100 -0.077 0.000 0.995 82 T CB 2.502 71.312 68.868 -0.097 0.000 1.072 82 T HN -0.001 nan 8.240 nan 0.000 0.473 83 D N 0.831 121.176 120.400 -0.092 0.000 2.506 83 D HA 0.223 5.217 4.640 0.591 0.000 0.272 83 D C 1.243 177.433 176.300 -0.184 0.000 1.214 83 D CA -0.980 52.945 54.000 -0.125 0.000 1.067 83 D CB 0.770 41.519 40.800 -0.085 0.000 1.117 83 D HN 0.748 nan 8.370 nan 0.000 0.578 84 K N -1.258 118.949 120.400 -0.323 0.000 2.442 84 K HA -0.119 4.555 4.320 0.591 0.000 0.198 84 K C 0.610 176.889 176.600 -0.535 0.000 1.042 84 K CA 0.958 56.975 56.287 -0.450 0.000 0.958 84 K CB -0.433 31.733 32.500 -0.558 0.000 0.766 84 K HN 0.341 nan 8.250 nan 0.000 0.474 85 Y N 0.428 120.691 120.300 -0.062 0.000 2.457 85 Y HA 0.307 5.210 4.550 0.589 0.000 0.263 85 Y C 1.386 177.248 175.900 -0.063 0.000 1.164 85 Y CA -0.216 57.850 58.100 -0.055 0.000 1.274 85 Y CB 0.733 39.161 38.460 -0.053 0.000 1.097 85 Y HN 0.328 nan 8.280 nan 0.000 0.523 86 G N 0.693 109.490 108.800 -0.004 0.000 2.157 86 G HA2 -0.285 4.030 3.960 0.591 0.000 0.248 86 G HA3 -0.285 4.030 3.960 0.591 0.000 0.248 86 G C 0.303 175.165 174.900 -0.063 0.000 0.979 86 G CA -0.400 44.680 45.100 -0.033 0.000 0.650 86 G HN 0.324 nan 8.290 nan 0.000 0.529 87 R N 0.450 120.919 120.500 -0.052 0.000 2.441 87 R HA 0.497 5.191 4.340 0.591 0.000 0.284 87 R C 1.131 177.314 176.300 -0.195 0.000 1.070 87 R CA 0.100 56.123 56.100 -0.129 0.000 1.047 87 R CB 0.804 31.068 30.300 -0.059 0.000 1.016 87 R HN 0.286 nan 8.270 nan 0.000 0.477 88 G N 2.539 111.078 108.800 -0.435 0.000 2.441 88 G HA2 0.249 4.563 3.960 0.591 0.000 0.243 88 G HA3 0.249 4.563 3.960 0.591 0.000 0.243 88 G C -0.350 174.512 174.900 -0.065 0.000 1.281 88 G CA -0.536 44.349 45.100 -0.359 0.000 0.854 88 G HN 0.363 nan 8.290 nan 0.000 0.560 89 L N 1.805 123.107 121.223 0.132 0.000 2.294 89 L HA 0.676 5.371 4.340 0.591 0.000 0.283 89 L C 0.385 177.291 176.870 0.060 0.000 1.015 89 L CA -0.419 54.468 54.840 0.079 0.000 0.831 89 L CB 1.354 43.433 42.059 0.034 0.000 1.217 89 L HN 0.711 nan 8.230 nan 0.000 0.420 90 A N 2.526 125.300 122.820 -0.076 0.000 2.602 90 A HA 0.755 5.429 4.320 0.591 0.000 0.290 90 A C -1.851 175.520 177.584 -0.355 0.000 1.114 90 A CA -0.535 51.338 52.037 -0.274 0.000 0.683 90 A CB 1.045 19.796 19.000 -0.415 0.000 1.281 90 A HN 0.428 nan 8.150 nan 0.000 0.416 91 Y N 0.706 120.986 120.300 -0.033 0.000 2.316 91 Y HA 0.544 5.528 4.550 0.724 0.000 0.331 91 Y C 0.316 176.114 175.900 -0.170 0.000 1.083 91 Y CA -0.577 57.474 58.100 -0.081 0.000 1.206 91 Y CB 0.845 39.325 38.460 0.033 0.000 1.195 91 Y HN 0.306 nan 8.280 nan 0.000 0.497 92 I N 4.387 124.872 120.570 -0.140 0.000 2.406 92 I HA 0.266 4.790 4.170 0.591 0.000 0.290 92 I C -0.878 175.096 176.117 -0.238 0.000 0.999 92 I CA -1.575 59.636 61.300 -0.148 0.000 1.124 92 I CB 0.836 38.750 38.000 -0.143 0.000 1.289 92 I HN 0.570 nan 8.210 nan 0.000 0.441 93 Y N 3.669 123.942 120.300 -0.045 0.000 2.377 93 Y HA 0.676 5.053 4.550 -0.287 0.000 0.339 93 Y C 0.393 176.269 175.900 -0.040 0.000 1.011 93 Y CA -0.934 57.148 58.100 -0.031 0.000 1.093 93 Y CB 2.109 40.553 38.460 -0.027 0.000 1.201 93 Y HN 0.640 nan 8.280 nan 0.000 0.455 94 A N 2.341 125.219 122.820 0.097 0.000 2.310 94 A HA 0.497 5.171 4.320 0.591 0.000 0.304 94 A C -0.620 176.990 177.584 0.043 0.000 1.231 94 A CA -0.763 51.297 52.037 0.039 0.000 0.799 94 A CB 0.110 19.103 19.000 -0.011 0.000 1.162 94 A HN 0.905 nan 8.150 nan 0.000 0.486 95 D N 2.040 122.463 120.400 0.037 0.000 2.701 95 D HA -0.214 4.781 4.640 0.591 0.000 0.235 95 D C 1.209 177.535 176.300 0.044 0.000 1.155 95 D CA 2.627 56.643 54.000 0.026 0.000 0.649 95 D CB -1.218 39.587 40.800 0.008 0.000 1.050 95 D HN 1.923 nan 8.370 nan 0.000 0.425 96 G N -0.790 108.058 108.800 0.081 0.000 2.179 96 G HA2 -0.366 3.949 3.960 0.591 0.000 0.260 96 G HA3 -0.366 3.949 3.960 0.591 0.000 0.260 96 G C 0.262 175.276 174.900 0.190 0.000 0.977 96 G CA 0.619 45.773 45.100 0.089 0.000 0.641 96 G HN 0.483 nan 8.290 nan 0.000 0.533 97 K N 0.372 120.870 120.400 0.165 0.000 2.213 97 K HA 0.576 5.250 4.320 0.591 0.000 0.270 97 K C 0.345 176.975 176.600 0.050 0.000 1.002 97 K CA -0.687 55.667 56.287 0.112 0.000 0.868 97 K CB 1.513 34.040 32.500 0.044 0.000 1.093 97 K HN 0.208 nan 8.250 nan 0.000 0.454 98 M N 4.671 124.221 119.600 -0.083 0.000 2.194 98 M HA 0.001 4.836 4.480 0.591 0.000 0.347 98 M C 0.670 176.854 176.300 -0.192 0.000 1.439 98 M CA -0.050 54.981 55.300 -0.447 0.000 1.131 98 M CB 0.881 33.105 32.600 -0.625 0.000 1.733 98 M HN 0.528 nan 8.290 nan 0.000 0.467 99 V N 5.066 124.882 119.914 -0.163 0.000 2.343 99 V HA -0.314 4.160 4.120 0.591 0.000 0.247 99 V C 1.647 177.761 176.094 0.032 0.000 1.051 99 V CA 2.280 64.576 62.300 -0.008 0.000 1.036 99 V CB -1.056 30.765 31.823 -0.003 0.000 0.654 99 V HN 0.838 nan 8.190 nan 0.000 0.451 100 N N 0.363 119.051 118.700 -0.020 0.000 2.061 100 N HA -0.214 4.880 4.740 0.591 0.000 0.193 100 N C 1.900 177.428 175.510 0.029 0.000 1.030 100 N CA 1.619 54.690 53.050 0.035 0.000 0.856 100 N CB -0.425 38.123 38.487 0.101 0.000 1.023 100 N HN 0.478 nan 8.380 nan 0.000 0.424 101 E N 0.735 120.925 120.200 -0.016 0.000 2.072 101 E HA -0.076 4.628 4.350 0.591 0.000 0.191 101 E C 1.818 178.430 176.600 0.020 0.000 0.985 101 E CA 1.039 57.432 56.400 -0.013 0.000 0.801 101 E CB -0.170 29.493 29.700 -0.061 0.000 0.750 101 E HN 0.344 nan 8.360 nan 0.000 0.452 102 A N 1.306 124.165 122.820 0.066 0.000 1.877 102 A HA -0.158 4.517 4.320 0.591 0.000 0.216 102 A C 2.466 180.081 177.584 0.052 0.000 1.186 102 A CA 1.333 53.471 52.037 0.167 0.000 0.620 102 A CB -0.786 18.417 19.000 0.338 0.000 0.822 102 A HN 0.285 nan 8.150 nan 0.000 0.443 103 L N -0.625 120.603 121.223 0.008 0.000 1.989 103 L HA -0.243 4.451 4.340 0.591 0.000 0.211 103 L C 2.474 179.238 176.870 -0.177 0.000 1.071 103 L CA 1.827 56.522 54.840 -0.242 0.000 0.749 103 L CB -0.676 41.337 42.059 -0.077 0.000 0.890 103 L HN 0.408 nan 8.230 nan 0.000 0.431 104 D N -0.099 120.272 120.400 -0.048 0.000 2.106 104 D HA -0.253 4.741 4.640 0.591 0.000 0.191 104 D C 2.271 178.574 176.300 0.005 0.000 0.997 104 D CA 1.466 55.471 54.000 0.008 0.000 0.834 104 D CB 0.059 40.879 40.800 0.034 0.000 0.956 104 D HN 0.046 nan 8.370 nan 0.000 0.448 105 R N 0.605 121.095 120.500 -0.016 0.000 2.189 105 R HA -0.064 4.631 4.340 0.591 0.000 0.223 105 R C 1.644 177.927 176.300 -0.028 0.000 1.092 105 R CA 1.110 57.205 56.100 -0.008 0.000 0.989 105 R CB -0.213 30.091 30.300 0.007 0.000 0.876 105 R HN 0.111 nan 8.270 nan 0.000 0.457 106 Q N -0.577 119.157 119.800 -0.111 0.000 2.320 106 Q HA 0.235 4.930 4.340 0.591 0.000 0.201 106 Q C 0.486 176.394 176.000 -0.154 0.000 0.910 106 Q CA 0.694 56.400 55.803 -0.161 0.000 0.946 106 Q CB 0.541 29.056 28.738 -0.371 0.000 1.062 106 Q HN 0.517 nan 8.270 nan 0.000 0.503 107 G N 1.444 110.206 108.800 -0.063 0.000 2.249 107 G HA2 -0.262 4.052 3.960 0.591 0.000 0.273 107 G HA3 -0.262 4.052 3.960 0.591 0.000 0.273 107 G C 0.515 175.230 174.900 -0.310 0.000 1.036 107 G CA 0.501 45.563 45.100 -0.063 0.000 0.824 107 G HN 0.430 nan 8.290 nan 0.000 0.504 108 L N -1.036 120.016 121.223 -0.284 0.000 2.693 108 L HA 0.608 5.302 4.340 0.591 0.000 0.235 108 L C 1.266 178.023 176.870 -0.188 0.000 1.127 108 L CA 0.685 55.353 54.840 -0.286 0.000 0.914 108 L CB 0.230 42.078 42.059 -0.351 0.000 1.193 108 L HN 0.569 nan 8.230 nan 0.000 0.502 109 A N 0.654 123.389 122.820 -0.141 0.000 2.587 109 A HA 0.671 5.345 4.320 0.591 0.000 0.293 109 A C -1.191 176.394 177.584 0.001 0.000 1.087 109 A CA -0.639 51.362 52.037 -0.060 0.000 0.692 109 A CB 1.661 20.654 19.000 -0.012 0.000 1.291 109 A HN 0.082 nan 8.150 nan 0.000 0.407 110 K N 0.531 120.951 120.400 0.033 0.000 2.267 110 K HA 0.746 5.420 4.320 0.591 0.000 0.246 110 K C -0.931 175.735 176.600 0.110 0.000 0.954 110 K CA -0.747 55.619 56.287 0.132 0.000 0.824 110 K CB 1.802 34.374 32.500 0.119 0.000 1.167 110 K HN 0.315 nan 8.250 nan 0.000 0.431 111 V N 1.168 121.154 119.914 0.120 0.000 2.673 111 V HA 0.354 4.828 4.120 0.591 0.000 0.303 111 V C 0.147 176.268 176.094 0.045 0.000 1.046 111 V CA 0.766 63.115 62.300 0.083 0.000 1.126 111 V CB 0.297 32.159 31.823 0.065 0.000 0.934 111 V HN 0.979 nan 8.190 nan 0.000 0.487 112 A N 3.699 126.543 122.820 0.040 0.000 2.601 112 A HA 0.672 5.346 4.320 0.591 0.000 0.291 112 A C -0.879 176.703 177.584 -0.003 0.000 1.075 112 A CA -0.755 51.248 52.037 -0.056 0.000 0.671 112 A CB 0.502 19.486 19.000 -0.027 0.000 1.277 112 A HN 0.961 nan 8.150 nan 0.000 0.417 113 Y N -1.459 118.785 120.300 -0.094 0.000 3.108 113 Y HA -0.177 4.725 4.550 0.587 0.000 0.208 113 Y C 0.364 176.092 175.900 -0.287 0.000 1.245 113 Y CA 0.717 58.708 58.100 -0.182 0.000 1.171 113 Y CB -2.039 36.476 38.460 0.092 0.000 1.331 113 Y HN 0.550 nan 8.280 nan 0.000 0.534 114 V N 1.394 121.135 119.914 -0.288 0.000 2.387 114 V HA 0.180 4.654 4.120 0.591 0.000 0.260 114 V C 0.191 176.104 176.094 -0.301 0.000 1.054 114 V CA -0.372 61.827 62.300 -0.168 0.000 0.967 114 V CB -0.292 31.477 31.823 -0.091 0.000 1.036 114 V HN 0.213 nan 8.190 nan 0.000 0.481 115 Y N 2.501 122.850 120.300 0.080 0.000 2.509 115 Y HA 0.378 5.280 4.550 0.586 0.000 0.341 115 Y C 1.196 177.126 175.900 0.050 0.000 1.038 115 Y CA -1.065 57.072 58.100 0.062 0.000 1.089 115 Y CB 1.779 40.278 38.460 0.064 0.000 1.241 115 Y HN 0.390 nan 8.280 nan 0.000 0.468 116 K N 1.117 121.646 120.400 0.216 0.000 2.057 116 K HA -0.124 4.550 4.320 0.591 0.000 0.207 116 K C 1.977 178.640 176.600 0.105 0.000 1.049 116 K CA 1.567 57.927 56.287 0.122 0.000 0.931 116 K CB -0.514 32.042 32.500 0.093 0.000 0.714 116 K HN 1.038 nan 8.250 nan 0.000 0.440 117 G N 0.494 109.358 108.800 0.107 0.000 2.442 117 G HA2 -0.193 4.122 3.960 0.591 0.000 0.219 117 G HA3 -0.193 4.122 3.960 0.591 0.000 0.219 117 G C 0.731 175.684 174.900 0.089 0.000 1.141 117 G CA 0.709 45.854 45.100 0.075 0.000 0.763 117 G HN 0.254 nan 8.290 nan 0.000 0.554 118 N N 0.644 119.418 118.700 0.123 0.000 2.757 118 N HA 0.140 5.235 4.740 0.591 0.000 0.296 118 N C -0.296 175.311 175.510 0.163 0.000 1.874 118 N CA -0.355 52.772 53.050 0.128 0.000 0.885 118 N CB 0.701 39.255 38.487 0.111 0.000 1.242 118 N HN 0.444 nan 8.380 nan 0.000 0.488 119 N N -1.692 117.098 118.700 0.148 0.000 2.305 119 N HA 0.063 5.157 4.740 0.591 0.000 0.248 119 N C 0.595 176.168 175.510 0.105 0.000 1.290 119 N CA -0.243 52.896 53.050 0.148 0.000 0.873 119 N CB -0.114 38.435 38.487 0.103 0.000 1.261 119 N HN -0.210 nan 8.380 nan 0.000 0.504 120 T N 0.122 114.718 114.554 0.069 0.000 2.699 120 T HA -0.139 4.566 4.350 0.591 0.000 0.268 120 T C 0.548 175.106 174.700 -0.237 0.000 1.036 120 T CA 1.421 63.438 62.100 -0.140 0.000 1.147 120 T CB -0.290 68.399 68.868 -0.299 0.000 0.862 120 T HN 0.440 nan 8.240 nan 0.000 0.446 121 H N 0.514 119.575 119.070 -0.015 0.000 2.537 121 H HA 0.299 5.301 4.556 0.743 0.000 0.295 121 H C 1.819 177.152 175.328 0.008 0.000 1.054 121 H CA -0.113 55.868 56.048 -0.111 0.000 1.156 121 H CB -0.051 29.466 29.762 -0.408 0.000 1.468 121 H HN 0.569 nan 8.280 nan 0.000 0.551 122 E N 1.271 121.550 120.200 0.131 0.000 2.038 122 E HA -0.195 4.509 4.350 0.591 0.000 0.195 122 E C 1.425 178.066 176.600 0.069 0.000 1.000 122 E CA 1.098 57.561 56.400 0.105 0.000 0.803 122 E CB 0.329 30.075 29.700 0.077 0.000 0.750 122 E HN 0.487 nan 8.360 nan 0.000 0.448 123 Q N 0.082 119.913 119.800 0.052 0.000 2.084 123 Q HA -0.183 4.511 4.340 0.591 0.000 0.202 123 Q C 2.419 178.435 176.000 0.026 0.000 0.978 123 Q CA 1.299 57.120 55.803 0.030 0.000 0.844 123 Q CB -0.162 28.590 28.738 0.023 0.000 0.898 123 Q HN 0.290 nan 8.270 nan 0.000 0.426 124 L N 0.655 121.902 121.223 0.040 0.000 2.012 124 L HA -0.204 4.491 4.340 0.591 0.000 0.210 124 L C 1.948 178.824 176.870 0.010 0.000 1.073 124 L CA 1.673 56.522 54.840 0.016 0.000 0.748 124 L CB -0.324 41.735 42.059 0.000 0.000 0.891 124 L HN 0.186 nan 8.230 nan 0.000 0.431 125 L N -1.129 120.115 121.223 0.036 0.000 2.093 125 L HA -0.139 4.555 4.340 0.591 0.000 0.208 125 L C 2.740 179.626 176.870 0.027 0.000 1.085 125 L CA 1.020 55.884 54.840 0.040 0.000 0.755 125 L CB -0.552 41.557 42.059 0.084 0.000 0.904 125 L HN 0.214 nan 8.230 nan 0.000 0.435 126 R N 0.180 120.692 120.500 0.020 0.000 2.096 126 R HA -0.177 4.518 4.340 0.591 0.000 0.235 126 R C 2.314 178.595 176.300 -0.031 0.000 1.127 126 R CA 1.161 57.257 56.100 -0.006 0.000 0.968 126 R CB -0.259 30.035 30.300 -0.009 0.000 0.861 126 R HN 0.284 nan 8.270 nan 0.000 0.440 127 K N 0.798 121.185 120.400 -0.023 0.000 2.020 127 K HA -0.183 4.491 4.320 0.591 0.000 0.212 127 K C 2.098 178.675 176.600 -0.039 0.000 1.050 127 K CA 1.642 57.910 56.287 -0.032 0.000 0.929 127 K CB -0.150 32.337 32.500 -0.021 0.000 0.714 127 K HN 0.159 nan 8.250 nan 0.000 0.443 128 A N 1.284 124.090 122.820 -0.023 0.000 1.883 128 A HA -0.251 4.424 4.320 0.591 0.000 0.217 128 A C 2.036 179.603 177.584 -0.028 0.000 1.186 128 A CA 1.977 54.003 52.037 -0.019 0.000 0.624 128 A CB -0.662 18.336 19.000 -0.004 0.000 0.822 128 A HN 0.592 nan 8.150 nan 0.000 0.444 129 E N -0.279 119.905 120.200 -0.026 0.000 2.077 129 E HA -0.148 4.556 4.350 0.591 0.000 0.193 129 E C 2.150 178.623 176.600 -0.210 0.000 0.989 129 E CA 1.027 57.400 56.400 -0.046 0.000 0.800 129 E CB -0.254 29.440 29.700 -0.011 0.000 0.746 129 E HN 0.549 nan 8.360 nan 0.000 0.452 130 A N 0.762 123.471 122.820 -0.185 0.000 1.972 130 A HA -0.205 4.469 4.320 0.591 0.000 0.219 130 A C 2.110 179.578 177.584 -0.193 0.000 1.169 130 A CA 1.243 53.147 52.037 -0.222 0.000 0.635 130 A CB -0.333 18.577 19.000 -0.150 0.000 0.810 130 A HN 0.238 nan 8.150 nan 0.000 0.446 131 Q N -0.595 119.130 119.800 -0.126 0.000 2.049 131 Q HA -0.029 4.666 4.340 0.591 0.000 0.198 131 Q C 2.488 178.436 176.000 -0.088 0.000 0.971 131 Q CA 1.557 57.307 55.803 -0.089 0.000 0.833 131 Q CB -0.817 27.890 28.738 -0.051 0.000 0.896 131 Q HN 0.631 nan 8.270 nan 0.000 0.434 132 A N 1.301 124.075 122.820 -0.077 0.000 1.908 132 A HA -0.222 4.452 4.320 0.591 0.000 0.218 132 A C 2.155 179.690 177.584 -0.082 0.000 1.181 132 A CA 1.798 53.830 52.037 -0.009 0.000 0.627 132 A CB -0.423 18.647 19.000 0.116 0.000 0.818 132 A HN 0.259 nan 8.150 nan 0.000 0.445 133 K N -0.498 119.643 120.400 -0.433 0.000 2.026 133 K HA -0.182 4.492 4.320 0.591 0.000 0.208 133 K C 2.210 178.665 176.600 -0.241 0.000 1.048 133 K CA 1.812 57.724 56.287 -0.624 0.000 0.929 133 K CB -0.166 31.797 32.500 -0.896 0.000 0.713 133 K HN 0.446 nan 8.250 nan 0.000 0.439 134 K N 0.969 121.256 120.400 -0.189 0.000 2.103 134 K HA -0.173 4.501 4.320 0.591 0.000 0.207 134 K C 1.280 177.847 176.600 -0.056 0.000 1.048 134 K CA 1.752 57.975 56.287 -0.107 0.000 0.930 134 K CB 0.136 32.582 32.500 -0.091 0.000 0.716 134 K HN 0.190 nan 8.250 nan 0.000 0.444 135 E N 0.258 120.435 120.200 -0.039 0.000 2.489 135 E HA -0.008 4.696 4.350 0.591 0.000 0.193 135 E C -0.604 176.009 176.600 0.020 0.000 1.057 135 E CA 0.003 56.399 56.400 -0.007 0.000 0.866 135 E CB 0.446 30.145 29.700 -0.002 0.000 0.916 135 E HN 0.148 nan 8.360 nan 0.000 0.500 136 K N 0.578 121.002 120.400 0.040 0.000 3.148 136 K HA -0.210 4.464 4.320 0.591 0.000 0.267 136 K C -0.462 176.193 176.600 0.092 0.000 0.996 136 K CA 0.638 56.983 56.287 0.096 0.000 0.737 136 K CB -2.277 30.260 32.500 0.062 0.000 1.308 136 K HN 0.303 nan 8.250 nan 0.000 0.470 137 L N 1.230 122.519 121.223 0.109 0.000 2.331 137 L HA 0.107 4.802 4.340 0.591 0.000 0.278 137 L C 1.669 178.464 176.870 -0.125 0.000 1.106 137 L CA -0.004 54.846 54.840 0.016 0.000 0.824 137 L CB 0.475 42.544 42.059 0.017 0.000 1.142 137 L HN 0.345 nan 8.230 nan 0.000 0.443 138 N N 2.115 120.651 118.700 -0.272 0.000 1.866 138 N HA -0.370 4.725 4.740 0.591 0.000 0.151 138 N C 1.200 176.009 175.510 -1.169 0.000 0.464 138 N CA 2.490 55.044 53.050 -0.827 0.000 1.302 138 N CB -0.723 37.267 38.487 -0.828 0.000 1.343 138 N HN 0.582 nan 8.380 nan 0.000 0.418 139 I N 0.073 119.934 120.570 -1.182 0.000 2.335 139 I HA -0.213 4.311 4.170 0.591 0.000 0.251 139 I C 1.587 177.263 176.117 -0.735 0.000 1.129 139 I CA 1.563 62.294 61.300 -0.949 0.000 1.402 139 I CB -0.325 37.032 38.000 -1.072 0.000 1.069 139 I HN 0.403 nan 8.210 nan 0.000 0.424 140 W N 0.483 121.664 121.300 -0.198 0.000 3.388 140 W HA 0.191 5.202 4.660 0.586 0.000 0.324 140 W C 1.420 177.895 176.519 -0.073 0.000 1.250 140 W CA -0.535 56.746 57.345 -0.107 0.000 1.809 140 W CB -0.424 28.977 29.460 -0.098 0.000 1.083 140 W HN -0.155 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.725 115.700 0.042 0.000 2.498 141 S HA 0.000 4.824 4.470 0.591 0.000 0.327 141 S CA 0.000 58.239 58.200 0.064 0.000 1.107 141 S CB 0.000 63.243 63.200 0.072 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517