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 1qsw_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYcANDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.581 176.600 -0.031 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.373 32.500 -0.212 0.000 1.064 2 V N 5.216 125.102 119.914 -0.046 0.000 2.334 2 V HA 0.429 4.549 4.120 0.000 0.000 0.281 2 V C -0.317 175.799 176.094 0.037 0.000 1.016 2 V CA -0.622 61.715 62.300 0.060 0.000 0.832 2 V CB 0.478 32.334 31.823 0.054 0.000 0.999 2 V HN 0.552 nan 8.190 nan 0.000 0.439 3 F N 2.428 122.394 119.950 0.026 0.000 2.410 3 F HA 0.303 4.830 4.527 0.000 0.000 0.334 3 F C 1.238 177.038 175.800 0.000 0.000 1.134 3 F CA -0.083 57.898 58.000 -0.033 0.000 1.227 3 F CB 0.719 39.636 39.000 -0.137 0.000 1.194 3 F HN 0.440 nan 8.300 nan 0.000 0.571 4 E N 1.947 122.234 120.200 0.144 0.000 2.313 4 E HA 0.128 4.478 4.350 0.000 0.000 0.272 4 E C 0.955 177.561 176.600 0.010 0.000 1.038 4 E CA -0.491 55.968 56.400 0.098 0.000 0.863 4 E CB 1.216 30.948 29.700 0.053 0.000 1.060 4 E HN 0.601 nan 8.360 nan 0.000 0.402 5 R N 1.581 122.086 120.500 0.007 0.000 2.179 5 R HA -0.262 4.078 4.340 0.000 0.000 0.238 5 R C 1.918 178.148 176.300 -0.116 0.000 1.119 5 R CA 2.722 58.756 56.100 -0.110 0.000 0.915 5 R CB -0.573 29.785 30.300 0.096 0.000 0.870 5 R HN 0.664 nan 8.270 nan 0.000 0.432 6 c N 0.404 118.989 118.600 -0.025 0.000 2.422 6 c HA -0.042 4.528 4.570 0.000 0.000 0.279 6 c C 2.546 176.629 174.090 -0.012 0.000 1.305 6 c CA 0.803 57.124 56.329 -0.014 0.000 1.757 6 c CB -0.971 41.545 42.510 0.009 0.000 1.962 6 c HN 0.679 nan 8.230 nan 0.000 0.499 7 E N 0.727 120.937 120.200 0.017 0.000 2.038 7 E HA -0.272 4.078 4.350 0.000 0.000 0.195 7 E C 2.048 178.697 176.600 0.081 0.000 1.000 7 E CA 1.399 57.846 56.400 0.079 0.000 0.803 7 E CB -0.226 29.557 29.700 0.138 0.000 0.750 7 E HN 0.515 nan 8.360 nan 0.000 0.448 8 L N 0.858 122.068 121.223 -0.023 0.000 2.046 8 L HA -0.096 4.245 4.340 0.000 0.000 0.208 8 L C 2.316 179.034 176.870 -0.253 0.000 1.077 8 L CA 2.211 56.843 54.840 -0.347 0.000 0.747 8 L CB -0.768 40.886 42.059 -0.676 0.000 0.896 8 L HN 0.201 nan 8.230 nan 0.000 0.432 9 A N -0.305 122.415 122.820 -0.165 0.000 1.892 9 A HA -0.253 4.067 4.320 0.000 0.000 0.218 9 A C 2.438 179.990 177.584 -0.052 0.000 1.188 9 A CA 2.061 54.051 52.037 -0.078 0.000 0.631 9 A CB -0.594 18.392 19.000 -0.024 0.000 0.822 9 A HN 0.529 nan 8.150 nan 0.000 0.447 10 R N -1.217 119.261 120.500 -0.037 0.000 2.090 10 R HA -0.059 4.281 4.340 0.000 0.000 0.228 10 R C 2.245 178.528 176.300 -0.028 0.000 1.110 10 R CA 1.632 57.722 56.100 -0.018 0.000 0.973 10 R CB -0.642 29.659 30.300 0.001 0.000 0.869 10 R HN 0.557 nan 8.270 nan 0.000 0.440 11 T N 1.809 116.338 114.554 -0.042 0.000 2.737 11 T HA -0.066 4.284 4.350 0.000 0.000 0.265 11 T C 1.931 176.574 174.700 -0.095 0.000 1.038 11 T CA 0.952 63.023 62.100 -0.048 0.000 1.144 11 T CB -0.129 68.716 68.868 -0.039 0.000 0.866 11 T HN 0.120 nan 8.240 nan 0.000 0.434 12 L N 0.518 121.659 121.223 -0.136 0.000 2.046 12 L HA -0.111 4.229 4.340 0.000 0.000 0.208 12 L C 2.665 179.468 176.870 -0.111 0.000 1.077 12 L CA 1.312 56.064 54.840 -0.146 0.000 0.747 12 L CB -0.453 41.523 42.059 -0.137 0.000 0.896 12 L HN 0.200 nan 8.230 nan 0.000 0.432 13 K N 0.525 120.888 120.400 -0.062 0.000 2.057 13 K HA -0.169 4.151 4.320 0.000 0.000 0.207 13 K C 2.213 178.792 176.600 -0.035 0.000 1.049 13 K CA 1.352 57.620 56.287 -0.031 0.000 0.931 13 K CB -0.069 32.428 32.500 -0.006 0.000 0.714 13 K HN 0.034 nan 8.250 nan 0.000 0.440 14 R N -0.139 120.339 120.500 -0.036 0.000 2.120 14 R HA -0.011 4.329 4.340 0.000 0.000 0.234 14 R C 1.730 178.004 176.300 -0.044 0.000 1.123 14 R CA 1.257 57.340 56.100 -0.029 0.000 0.975 14 R CB -0.169 30.119 30.300 -0.020 0.000 0.866 14 R HN 0.234 nan 8.270 nan 0.000 0.446 15 L N -0.549 120.630 121.223 -0.073 0.000 2.599 15 L HA 0.169 4.509 4.340 0.000 0.000 0.230 15 L C 0.975 177.775 176.870 -0.116 0.000 1.141 15 L CA 0.346 55.127 54.840 -0.098 0.000 0.877 15 L CB 0.215 42.200 42.059 -0.124 0.000 1.009 15 L HN 0.415 nan 8.230 nan 0.000 0.447 16 G N -0.267 108.482 108.800 -0.085 0.000 2.160 16 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 16 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 16 G C 0.796 175.647 174.900 -0.082 0.000 1.022 16 G CA 0.238 45.305 45.100 -0.055 0.000 0.741 16 G HN 0.214 nan 8.290 nan 0.000 0.508 17 M N -0.032 119.460 119.600 -0.181 0.000 2.506 17 M HA 0.076 4.556 4.480 0.000 0.000 0.260 17 M C 0.919 177.231 176.300 0.020 0.000 1.104 17 M CA 0.451 55.571 55.300 -0.299 0.000 1.112 17 M CB -0.206 31.980 32.600 -0.690 0.000 1.401 17 M HN 0.260 nan 8.290 nan 0.000 0.473 18 D N 1.159 121.599 120.400 0.067 0.000 2.346 18 D HA 0.260 4.900 4.640 0.000 0.000 0.267 18 D C 1.112 177.508 176.300 0.160 0.000 1.320 18 D CA 1.245 55.331 54.000 0.143 0.000 0.951 18 D CB 0.056 40.908 40.800 0.087 0.000 1.079 18 D HN 0.540 nan 8.370 nan 0.000 0.509 19 G N 3.594 112.520 108.800 0.210 0.000 2.175 19 G HA2 -0.327 3.634 3.960 0.000 0.000 0.244 19 G HA3 -0.327 3.634 3.960 0.000 0.000 0.244 19 G C 0.287 175.282 174.900 0.159 0.000 0.982 19 G CA 0.037 45.226 45.100 0.148 0.000 0.641 19 G HN 0.586 nan 8.290 nan 0.000 0.527 20 Y N 2.408 122.807 120.300 0.164 0.000 2.802 20 Y HA 0.305 4.855 4.550 0.000 0.000 0.333 20 Y C 1.486 177.474 175.900 0.147 0.000 1.244 20 Y CA 0.669 58.855 58.100 0.143 0.000 1.558 20 Y CB 0.360 38.897 38.460 0.129 0.000 1.233 20 Y HN 0.333 nan 8.280 nan 0.000 0.547 21 R N 4.156 124.335 120.500 -0.535 0.000 3.502 21 R HA -0.204 4.136 4.340 0.000 0.000 0.266 21 R C 0.967 177.192 176.300 -0.125 0.000 1.077 21 R CA 0.958 56.857 56.100 -0.336 0.000 0.718 21 R CB -2.056 28.083 30.300 -0.268 0.000 1.120 21 R HN 1.456 nan 8.270 nan 0.000 0.457 22 G N -0.599 108.159 108.800 -0.069 0.000 2.160 22 G HA2 -0.322 3.638 3.960 0.000 0.000 0.251 22 G HA3 -0.322 3.638 3.960 0.000 0.000 0.251 22 G C 0.269 175.155 174.900 -0.023 0.000 1.008 22 G CA 0.407 45.488 45.100 -0.032 0.000 0.724 22 G HN 0.430 nan 8.290 nan 0.000 0.514 23 I N 1.953 122.533 120.570 0.016 0.000 2.321 23 I HA 0.390 4.560 4.170 0.000 0.000 0.291 23 I C 1.119 177.272 176.117 0.059 0.000 0.998 23 I CA -0.388 60.860 61.300 -0.088 0.000 1.227 23 I CB 1.650 39.434 38.000 -0.360 0.000 1.368 23 I HN 0.321 nan 8.210 nan 0.000 0.466 24 S N 6.157 121.872 115.700 0.025 0.000 2.585 24 S HA 0.191 4.661 4.470 0.000 0.000 0.273 24 S C 1.190 175.926 174.600 0.227 0.000 1.339 24 S CA -0.635 57.639 58.200 0.123 0.000 1.028 24 S CB 1.232 64.491 63.200 0.098 0.000 0.906 24 S HN 0.707 nan 8.310 nan 0.000 0.528 25 L N 1.619 122.994 121.223 0.254 0.000 2.042 25 L HA -0.155 4.185 4.340 0.000 0.000 0.210 25 L C 2.818 179.840 176.870 0.253 0.000 1.076 25 L CA 2.010 57.024 54.840 0.289 0.000 0.749 25 L CB -1.186 40.975 42.059 0.171 0.000 0.893 25 L HN 1.012 nan 8.230 nan 0.000 0.432 26 A N -0.247 122.692 122.820 0.198 0.000 1.940 26 A HA -0.243 4.077 4.320 0.000 0.000 0.219 26 A C 1.949 179.649 177.584 0.193 0.000 1.176 26 A CA 1.868 54.035 52.037 0.217 0.000 0.631 26 A CB -0.586 18.542 19.000 0.213 0.000 0.814 26 A HN 0.533 nan 8.150 nan 0.000 0.446 27 N N -1.120 117.666 118.700 0.143 0.000 2.142 27 N HA -0.166 4.575 4.740 0.000 0.000 0.186 27 N C 1.606 177.125 175.510 0.014 0.000 1.023 27 N CA 1.386 54.504 53.050 0.113 0.000 0.852 27 N CB -0.385 38.127 38.487 0.041 0.000 0.998 27 N HN 0.772 nan 8.380 nan 0.000 0.424 28 W N 1.103 122.415 121.300 0.021 0.000 2.381 28 W HA 0.018 4.678 4.660 0.000 0.000 0.301 28 W C 2.409 178.958 176.519 0.050 0.000 1.205 28 W CA 0.200 57.523 57.345 -0.037 0.000 1.285 28 W CB -0.147 29.275 29.460 -0.064 0.000 1.133 28 W HN -0.002 nan 8.180 nan 0.000 0.521 29 M N -0.821 118.938 119.600 0.265 0.000 2.117 29 M HA -0.192 4.288 4.480 0.000 0.000 0.262 29 M C 2.210 178.499 176.300 -0.018 0.000 1.065 29 M CA 1.238 56.639 55.300 0.168 0.000 1.114 29 M CB -1.973 30.736 32.600 0.182 0.000 1.361 29 M HN 0.205 nan 8.290 nan 0.000 0.408 30 c N 0.670 119.117 118.600 -0.254 0.000 2.429 30 c HA -0.158 4.412 4.570 0.000 0.000 0.277 30 c C 2.823 176.900 174.090 -0.022 0.000 1.262 30 c CA 0.881 56.869 56.329 -0.568 0.000 1.733 30 c CB -1.265 41.014 42.510 -0.385 0.000 2.010 30 c HN 0.531 nan 8.230 nan 0.000 0.483 31 L N 2.196 123.482 121.223 0.106 0.000 1.989 31 L HA 0.016 4.356 4.340 0.000 0.000 0.211 31 L C 2.637 179.572 176.870 0.108 0.000 1.071 31 L CA 2.834 57.741 54.840 0.112 0.000 0.749 31 L CB -1.040 40.976 42.059 -0.072 0.000 0.890 31 L HN 0.344 nan 8.230 nan 0.000 0.431 32 A N -0.803 122.128 122.820 0.185 0.000 1.969 32 A HA -0.192 4.128 4.320 0.000 0.000 0.218 32 A C 2.409 179.991 177.584 -0.004 0.000 1.169 32 A CA 1.671 53.783 52.037 0.125 0.000 0.635 32 A CB -0.636 18.420 19.000 0.093 0.000 0.810 32 A HN 0.484 nan 8.150 nan 0.000 0.445 33 K N -0.771 119.567 120.400 -0.103 0.000 1.985 33 K HA -0.191 4.129 4.320 0.000 0.000 0.210 33 K C 1.806 178.087 176.600 -0.531 0.000 1.047 33 K CA 1.820 57.748 56.287 -0.599 0.000 0.932 33 K CB -0.387 31.726 32.500 -0.645 0.000 0.716 33 K HN 0.651 nan 8.250 nan 0.000 0.439 34 W N 1.698 122.912 121.300 -0.143 0.000 2.436 34 W HA -0.044 4.616 4.660 0.000 0.000 0.284 34 W C 2.323 178.819 176.519 -0.039 0.000 1.225 34 W CA 0.225 57.524 57.345 -0.077 0.000 1.271 34 W CB 0.044 29.471 29.460 -0.054 0.000 1.114 34 W HN 0.175 nan 8.180 nan 0.000 0.559 35 E N -0.294 119.990 120.200 0.140 0.000 2.046 35 E HA -0.120 4.230 4.350 0.000 0.000 0.190 35 E C 2.027 178.664 176.600 0.062 0.000 0.982 35 E CA 1.911 58.386 56.400 0.125 0.000 0.800 35 E CB -0.601 29.171 29.700 0.119 0.000 0.756 35 E HN 0.333 nan 8.360 nan 0.000 0.449 36 S N -2.294 113.399 115.700 -0.012 0.000 2.728 36 S HA 0.319 4.789 4.470 0.000 0.000 0.257 36 S C 1.277 175.818 174.600 -0.098 0.000 1.060 36 S CA 0.497 58.680 58.200 -0.029 0.000 1.126 36 S CB 0.983 64.178 63.200 -0.009 0.000 1.099 36 S HN 0.251 nan 8.310 nan 0.000 0.617 37 G N 1.518 110.173 108.800 -0.241 0.000 2.221 37 G HA2 -0.324 3.636 3.960 0.000 0.000 0.265 37 G HA3 -0.324 3.636 3.960 0.000 0.000 0.265 37 G C 0.285 175.019 174.900 -0.276 0.000 1.041 37 G CA 0.113 44.973 45.100 -0.399 0.000 0.807 37 G HN 0.999 nan 8.290 nan 0.000 0.502 38 Y N -3.287 116.970 120.300 -0.073 0.000 4.490 38 Y HA -0.268 4.282 4.550 0.000 0.000 0.233 38 Y C 1.076 177.003 175.900 0.045 0.000 1.101 38 Y CA 0.433 58.510 58.100 -0.038 0.000 2.010 38 Y CB -1.688 36.785 38.460 0.021 0.000 1.622 38 Y HN 0.605 nan 8.280 nan 0.000 0.675 39 N N 1.431 120.203 118.700 0.120 0.000 2.437 39 N HA 0.175 4.915 4.740 0.000 0.000 0.259 39 N C 0.870 176.427 175.510 0.077 0.000 0.983 39 N CA 0.367 53.475 53.050 0.097 0.000 0.937 39 N CB 1.342 39.858 38.487 0.048 0.000 1.122 39 N HN 0.212 nan 8.380 nan 0.000 0.499 40 T N 1.075 115.691 114.554 0.104 0.000 3.035 40 T HA 0.025 4.375 4.350 0.000 0.000 0.268 40 T C 1.156 175.904 174.700 0.079 0.000 1.109 40 T CA 0.741 62.892 62.100 0.084 0.000 1.119 40 T CB 0.040 68.978 68.868 0.116 0.000 0.900 40 T HN 0.336 nan 8.240 nan 0.000 0.503 41 R N 1.414 121.956 120.500 0.070 0.000 2.300 41 R HA 0.475 4.815 4.340 0.000 0.000 0.199 41 R C 1.178 177.524 176.300 0.076 0.000 0.920 41 R CA 0.302 56.447 56.100 0.074 0.000 1.046 41 R CB -0.808 29.523 30.300 0.052 0.000 0.984 41 R HN 0.553 nan 8.270 nan 0.000 0.493 42 A N 2.030 124.891 122.820 0.067 0.000 2.565 42 A HA 0.180 4.500 4.320 0.000 0.000 0.237 42 A C 0.452 178.072 177.584 0.058 0.000 1.053 42 A CA 0.567 52.637 52.037 0.056 0.000 0.755 42 A CB -0.011 19.020 19.000 0.051 0.000 0.980 42 A HN 0.332 nan 8.150 nan 0.000 0.506 43 T N -0.153 114.413 114.554 0.019 0.000 2.933 43 T HA 0.596 4.946 4.350 0.000 0.000 0.305 43 T C -0.931 173.747 174.700 -0.037 0.000 1.092 43 T CA -0.826 61.238 62.100 -0.060 0.000 1.008 43 T CB 1.464 70.274 68.868 -0.098 0.000 1.102 43 T HN 0.814 nan 8.240 nan 0.000 0.469 44 N N 1.421 120.084 118.700 -0.062 0.000 2.480 44 N HA 0.362 5.102 4.740 0.000 0.000 0.289 44 N C -1.636 173.883 175.510 0.014 0.000 1.073 44 N CA -0.799 52.253 53.050 0.004 0.000 0.885 44 N CB 1.412 39.913 38.487 0.024 0.000 1.421 44 N HN 0.821 nan 8.380 nan 0.000 0.503 45 Y N 3.278 123.542 120.300 -0.060 0.000 2.319 45 Y HA 0.408 4.959 4.550 0.001 0.000 0.328 45 Y C -0.544 175.343 175.900 -0.020 0.000 1.133 45 Y CA -0.437 57.632 58.100 -0.051 0.000 1.265 45 Y CB 0.728 39.166 38.460 -0.037 0.000 1.218 45 Y HN 0.491 nan 8.280 nan 0.000 0.508 46 N N 5.991 124.223 118.700 -0.780 0.000 2.546 46 N HA 0.218 4.958 4.740 0.000 0.000 0.238 46 N C 0.346 175.296 175.510 -0.933 0.000 0.984 46 N CA 0.265 52.962 53.050 -0.588 0.000 0.935 46 N CB 1.766 40.080 38.487 -0.287 0.000 1.122 46 N HN 0.902 nan 8.380 nan 0.000 0.510 47 A N 2.522 124.910 122.820 -0.720 0.000 1.908 47 A HA -0.106 4.214 4.320 0.000 0.000 0.218 47 A C 2.117 179.595 177.584 -0.177 0.000 1.181 47 A CA 2.036 53.864 52.037 -0.348 0.000 0.627 47 A CB -0.905 18.088 19.000 -0.011 0.000 0.818 47 A HN 0.628 nan 8.150 nan 0.000 0.445 48 G N 0.419 109.129 108.800 -0.150 0.000 2.469 48 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 48 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 48 G C 1.081 175.937 174.900 -0.074 0.000 1.150 48 G CA 1.625 46.675 45.100 -0.083 0.000 0.763 48 G HN 0.727 nan 8.290 nan 0.000 0.561 49 D N -1.549 118.785 120.400 -0.110 0.000 2.469 49 D HA 0.053 4.693 4.640 0.000 0.000 0.215 49 D C 0.800 177.070 176.300 -0.050 0.000 1.154 49 D CA -0.582 53.378 54.000 -0.065 0.000 0.832 49 D CB -0.284 40.484 40.800 -0.054 0.000 1.008 49 D HN 0.284 nan 8.370 nan 0.000 0.506 50 R N 0.006 120.454 120.500 -0.087 0.000 3.267 50 R HA -0.125 4.215 4.340 0.000 0.000 0.254 50 R C -0.543 175.803 176.300 0.076 0.000 0.993 50 R CA 0.931 57.060 56.100 0.048 0.000 0.670 50 R CB -2.770 27.593 30.300 0.104 0.000 1.125 50 R HN 0.506 nan 8.270 nan 0.000 0.434 51 S N -1.914 113.764 115.700 -0.037 0.000 2.627 51 S HA 0.772 5.242 4.470 0.000 0.000 0.283 51 S C -0.230 174.379 174.600 0.014 0.000 1.127 51 S CA -0.782 57.440 58.200 0.036 0.000 0.863 51 S CB 2.925 66.132 63.200 0.012 0.000 1.121 51 S HN 0.098 nan 8.310 nan 0.000 0.479 52 T N 1.741 116.335 114.554 0.067 0.000 2.863 52 T HA 0.584 4.934 4.350 0.000 0.000 0.285 52 T C -1.628 172.992 174.700 -0.134 0.000 1.009 52 T CA -0.734 61.330 62.100 -0.061 0.000 0.989 52 T CB 1.311 70.064 68.868 -0.191 0.000 1.004 52 T HN 0.630 nan 8.240 nan 0.000 0.455 53 D N 1.379 121.681 120.400 -0.163 0.000 2.168 53 D HA 0.421 5.061 4.640 0.000 0.000 0.246 53 D C -0.902 175.327 176.300 -0.118 0.000 1.050 53 D CA -0.114 53.880 54.000 -0.011 0.000 0.857 53 D CB 1.372 42.222 40.800 0.083 0.000 1.169 53 D HN 0.448 nan 8.370 nan 0.000 0.453 54 Y N 0.065 120.456 120.300 0.151 0.000 2.446 54 Y HA 0.497 5.047 4.550 -0.000 0.000 0.345 54 Y C 1.160 177.139 175.900 0.131 0.000 0.984 54 Y CA -0.394 57.783 58.100 0.129 0.000 1.058 54 Y CB 2.162 40.691 38.460 0.116 0.000 1.220 54 Y HN 0.645 nan 8.280 nan 0.000 0.455 55 G N 1.816 110.771 108.800 0.258 0.000 2.698 55 G HA2 -0.320 3.640 3.960 0.000 0.000 0.233 55 G HA3 -0.320 3.640 3.960 0.000 0.000 0.233 55 G C 0.700 175.641 174.900 0.069 0.000 1.352 55 G CA 0.069 45.259 45.100 0.150 0.000 0.879 55 G HN 0.875 nan 8.290 nan 0.000 0.567 56 I N -0.534 119.997 120.570 -0.066 0.000 2.315 56 I HA -0.064 4.106 4.170 0.000 0.000 0.251 56 I C 2.119 178.045 176.117 -0.317 0.000 1.125 56 I CA 2.008 63.151 61.300 -0.261 0.000 1.392 56 I CB -0.155 37.553 38.000 -0.486 0.000 1.065 56 I HN 0.414 nan 8.210 nan 0.000 0.424 57 F N -0.126 119.866 119.950 0.069 0.000 2.695 57 F HA 0.179 4.706 4.527 0.000 0.000 0.303 57 F C 0.541 176.484 175.800 0.239 0.000 1.091 57 F CA -0.469 57.557 58.000 0.043 0.000 1.300 57 F CB 0.294 39.313 39.000 0.032 0.000 1.071 57 F HN -0.052 nan 8.300 nan 0.000 0.578 58 Q N 1.306 121.336 119.800 0.382 0.000 2.454 58 Q HA -0.196 4.144 4.340 0.000 0.000 0.341 58 Q C -0.431 175.878 176.000 0.514 0.000 1.437 58 Q CA 0.633 56.670 55.803 0.390 0.000 0.935 58 Q CB -1.868 27.079 28.738 0.347 0.000 1.164 58 Q HN 0.510 nan 8.270 nan 0.000 0.373 59 I N 1.083 121.922 120.570 0.448 0.000 2.474 59 I HA 0.063 4.233 4.170 0.000 0.000 0.287 59 I C 1.126 177.426 176.117 0.304 0.000 1.048 59 I CA -0.277 61.230 61.300 0.346 0.000 1.383 59 I CB 0.731 38.898 38.000 0.278 0.000 1.412 59 I HN 0.217 nan 8.210 nan 0.000 0.531 60 N N 2.749 121.582 118.700 0.223 0.000 2.508 60 N HA -0.019 4.721 4.740 0.000 0.000 0.264 60 N C 1.188 176.898 175.510 0.335 0.000 1.216 60 N CA 0.244 53.441 53.050 0.246 0.000 0.943 60 N CB 0.937 39.524 38.487 0.168 0.000 1.113 60 N HN 0.612 nan 8.380 nan 0.000 0.447 61 S N 2.581 118.467 115.700 0.310 0.000 2.419 61 S HA -0.209 4.261 4.470 0.000 0.000 0.235 61 S C 1.665 176.367 174.600 0.169 0.000 1.019 61 S CA 0.840 59.225 58.200 0.308 0.000 0.982 61 S CB -0.298 63.099 63.200 0.328 0.000 0.789 61 S HN 0.612 nan 8.310 nan 0.000 0.490 62 R N 0.026 120.587 120.500 0.101 0.000 2.117 62 R HA -0.116 4.224 4.340 0.000 0.000 0.243 62 R C 1.713 177.918 176.300 -0.159 0.000 1.143 62 R CA 1.977 58.038 56.100 -0.065 0.000 0.968 62 R CB -0.466 29.725 30.300 -0.181 0.000 0.863 62 R HN 0.575 nan 8.270 nan 0.000 0.444 63 Y N -1.458 118.858 120.300 0.026 0.000 2.519 63 Y HA -0.092 4.458 4.550 0.000 0.000 0.287 63 Y C 2.031 177.940 175.900 0.014 0.000 1.128 63 Y CA 0.519 58.625 58.100 0.011 0.000 1.282 63 Y CB 0.292 38.757 38.460 0.009 0.000 1.027 63 Y HN 0.294 nan 8.280 nan 0.000 0.551 64 c N -4.411 114.271 118.600 0.136 0.000 3.882 64 c HA 0.791 5.361 4.570 0.000 0.000 0.340 64 c C 1.911 176.015 174.090 0.023 0.000 1.563 64 c CA 0.037 56.401 56.329 0.058 0.000 1.870 64 c CB -0.271 42.234 42.510 -0.009 0.000 2.795 64 c HN 0.263 nan 8.230 nan 0.000 0.692 65 A N 1.271 124.118 122.820 0.044 0.000 1.969 65 A HA 0.489 4.809 4.320 0.000 0.000 0.205 65 A C 0.654 178.256 177.584 0.029 0.000 1.364 65 A CA 0.896 52.956 52.037 0.040 0.000 0.756 65 A CB -0.523 18.525 19.000 0.080 0.000 0.988 65 A HN 0.941 nan 8.150 nan 0.000 0.490 66 N N -0.069 118.644 118.700 0.022 0.000 2.468 66 N HA -0.145 4.595 4.740 0.000 0.000 0.274 66 N C -1.113 174.405 175.510 0.013 0.000 1.380 66 N CA 0.777 53.828 53.050 0.002 0.000 0.782 66 N CB -1.239 37.248 38.487 -0.001 0.000 0.898 66 N HN 0.490 nan 8.380 nan 0.000 0.496 67 D N 2.711 123.118 120.400 0.011 0.000 2.434 67 D HA 0.262 4.902 4.640 0.000 0.000 0.252 67 D C 1.721 178.028 176.300 0.011 0.000 1.185 67 D CA 1.079 55.091 54.000 0.020 0.000 0.886 67 D CB 0.364 41.175 40.800 0.019 0.000 1.148 67 D HN 0.559 nan 8.370 nan 0.000 0.483 68 G N 4.126 112.936 108.800 0.017 0.000 2.545 68 G HA2 -0.378 3.582 3.960 0.000 0.000 0.222 68 G HA3 -0.378 3.582 3.960 0.000 0.000 0.222 68 G C 1.470 176.375 174.900 0.008 0.000 1.126 68 G CA 1.457 46.565 45.100 0.012 0.000 0.754 68 G HN 0.557 nan 8.290 nan 0.000 0.583 69 K N -0.005 120.400 120.400 0.009 0.000 2.262 69 K HA 0.088 4.408 4.320 0.000 0.000 0.200 69 K C 0.402 177.001 176.600 -0.001 0.000 1.049 69 K CA 0.841 57.131 56.287 0.006 0.000 0.979 69 K CB 0.097 32.602 32.500 0.009 0.000 0.773 69 K HN 0.138 nan 8.250 nan 0.000 0.474 70 T N 3.824 118.377 114.554 -0.002 0.000 3.250 70 T HA 0.418 4.768 4.350 0.000 0.000 0.391 70 T C -2.775 171.911 174.700 -0.024 0.000 1.502 70 T CA -1.633 60.459 62.100 -0.013 0.000 1.320 70 T CB 1.414 70.274 68.868 -0.014 0.000 1.102 70 T HN 0.107 nan 8.240 nan 0.000 0.610 71 P HA 0.739 nan 4.420 nan 0.000 0.285 71 P C 0.784 178.059 177.300 -0.041 0.000 1.280 71 P CA 0.146 63.228 63.100 -0.030 0.000 0.862 71 P CB 1.175 32.864 31.700 -0.017 0.000 1.153 72 G N 0.205 108.977 108.800 -0.047 0.000 2.525 72 G HA2 0.077 4.037 3.960 0.000 0.000 0.248 72 G HA3 0.077 4.037 3.960 0.000 0.000 0.248 72 G C 0.722 175.573 174.900 -0.083 0.000 1.238 72 G CA 1.031 46.100 45.100 -0.052 0.000 0.926 72 G HN 1.039 nan 8.290 nan 0.000 0.574 73 A N -2.881 119.897 122.820 -0.069 0.000 1.283 73 A HA -0.020 4.300 4.320 0.000 0.000 0.229 73 A C 2.486 180.005 177.584 -0.109 0.000 0.488 73 A CA 4.395 56.385 52.037 -0.079 0.000 1.094 73 A CB -2.554 16.395 19.000 -0.085 0.000 1.470 73 A HN 2.720 nan 8.150 nan 0.000 0.723 74 V N -0.574 119.220 119.914 -0.200 0.000 2.811 74 V HA 0.467 4.587 4.120 0.000 0.000 0.302 74 V C 0.501 176.479 176.094 -0.192 0.000 1.063 74 V CA 0.191 62.303 62.300 -0.314 0.000 1.088 74 V CB 1.061 32.370 31.823 -0.858 0.000 0.982 74 V HN 0.813 nan 8.190 nan 0.000 0.485 75 N N 2.934 121.603 118.700 -0.052 0.000 2.605 75 N HA 0.388 5.128 4.740 0.000 0.000 0.258 75 N C 0.354 175.893 175.510 0.049 0.000 1.156 75 N CA -0.102 52.964 53.050 0.026 0.000 1.008 75 N CB 0.278 38.810 38.487 0.076 0.000 1.354 75 N HN 1.142 nan 8.380 nan 0.000 0.509 76 A N 2.735 125.534 122.820 -0.035 0.000 2.520 76 A HA 0.079 4.399 4.320 0.000 0.000 0.235 76 A C 0.328 177.908 177.584 -0.006 0.000 1.065 76 A CA -0.234 51.802 52.037 -0.002 0.000 0.764 76 A CB 0.187 19.178 19.000 -0.015 0.000 1.002 76 A HN 0.732 nan 8.150 nan 0.000 0.502 77 c N 1.268 119.906 118.600 0.064 0.000 2.527 77 c HA 0.287 4.857 4.570 0.000 0.000 0.396 77 c C 0.820 174.909 174.090 -0.001 0.000 1.289 77 c CA -0.173 56.136 56.329 -0.033 0.000 2.047 77 c CB -0.936 41.612 42.510 0.062 0.000 2.568 77 c HN 0.890 nan 8.230 nan 0.000 0.573 78 H N 3.424 122.519 119.070 0.041 0.000 2.998 78 H HA 0.412 4.968 4.556 0.000 0.000 0.241 78 H C -0.096 175.241 175.328 0.014 0.000 1.852 78 H CA -0.437 55.624 56.048 0.023 0.000 1.419 78 H CB -0.353 29.419 29.762 0.017 0.000 1.793 78 H HN 0.460 nan 8.280 nan 0.000 0.553 79 L N -1.807 119.481 121.223 0.108 0.000 2.999 79 L HA 0.469 4.809 4.340 0.000 0.000 0.274 79 L C -0.234 176.648 176.870 0.020 0.000 1.044 79 L CA -1.283 53.589 54.840 0.053 0.000 0.943 79 L CB 1.065 43.145 42.059 0.033 0.000 1.522 79 L HN 0.127 nan 8.230 nan 0.000 0.400 80 S N -1.544 114.151 115.700 -0.009 0.000 2.646 80 S HA 0.447 4.917 4.470 0.000 0.000 0.276 80 S C 0.862 175.397 174.600 -0.109 0.000 1.222 80 S CA -0.093 58.081 58.200 -0.043 0.000 1.014 80 S CB 1.240 64.417 63.200 -0.039 0.000 0.991 80 S HN 0.839 nan 8.310 nan 0.000 0.533 81 c N 1.152 119.629 118.600 -0.205 0.000 2.435 81 c HA -0.009 4.561 4.570 0.000 0.000 0.279 81 c C 3.029 176.845 174.090 -0.456 0.000 1.321 81 c CA 0.851 56.886 56.329 -0.491 0.000 1.752 81 c CB -1.746 40.202 42.510 -0.936 0.000 1.959 81 c HN 0.972 nan 8.230 nan 0.000 0.500 82 S N 0.957 116.514 115.700 -0.237 0.000 2.399 82 S HA -0.094 4.376 4.470 0.000 0.000 0.231 82 S C 2.166 176.727 174.600 -0.065 0.000 1.022 82 S CA 1.208 59.342 58.200 -0.110 0.000 0.983 82 S CB -0.333 62.840 63.200 -0.045 0.000 0.803 82 S HN 0.725 nan 8.310 nan 0.000 0.480 83 A N 1.208 123.990 122.820 -0.064 0.000 2.024 83 A HA 0.008 4.328 4.320 0.000 0.000 0.220 83 A C 1.802 179.380 177.584 -0.009 0.000 1.164 83 A CA 0.996 53.019 52.037 -0.024 0.000 0.643 83 A CB -0.588 18.402 19.000 -0.016 0.000 0.806 83 A HN 0.510 nan 8.150 nan 0.000 0.451 84 L N -0.935 120.270 121.223 -0.030 0.000 2.610 84 L HA 0.065 4.405 4.340 0.000 0.000 0.232 84 L C 1.211 178.125 176.870 0.072 0.000 1.149 84 L CA 0.241 55.098 54.840 0.027 0.000 0.872 84 L CB -0.199 41.884 42.059 0.040 0.000 0.992 84 L HN 0.356 nan 8.230 nan 0.000 0.447 85 L N -1.329 119.931 121.223 0.061 0.000 2.766 85 L HA 0.177 4.517 4.340 0.000 0.000 0.242 85 L C 0.584 177.490 176.870 0.060 0.000 1.136 85 L CA -0.220 54.674 54.840 0.090 0.000 0.933 85 L CB 0.228 42.356 42.059 0.115 0.000 1.241 85 L HN 0.237 nan 8.230 nan 0.000 0.522 86 Q N 0.337 120.163 119.800 0.044 0.000 2.421 86 Q HA -0.020 4.320 4.340 0.000 0.000 0.255 86 Q C 0.250 176.278 176.000 0.046 0.000 1.013 86 Q CA -0.334 55.490 55.803 0.034 0.000 0.895 86 Q CB 0.995 29.748 28.738 0.026 0.000 1.271 86 Q HN 0.011 nan 8.270 nan 0.000 0.460 87 D N 0.590 121.006 120.400 0.027 0.000 2.149 87 D HA -0.140 4.500 4.640 0.000 0.000 0.198 87 D C 0.271 176.606 176.300 0.058 0.000 0.990 87 D CA 1.189 55.195 54.000 0.010 0.000 0.839 87 D CB -0.013 40.763 40.800 -0.039 0.000 0.948 87 D HN 0.399 nan 8.370 nan 0.000 0.460 88 N N 1.001 119.732 118.700 0.053 0.000 2.408 88 N HA 0.024 4.764 4.740 0.000 0.000 0.257 88 N C 0.758 176.313 175.510 0.075 0.000 1.064 88 N CA -0.155 52.938 53.050 0.072 0.000 0.952 88 N CB 0.773 39.281 38.487 0.036 0.000 1.093 88 N HN 0.144 nan 8.380 nan 0.000 0.490 89 I N 1.507 122.135 120.570 0.097 0.000 3.749 89 I HA 0.202 4.372 4.170 0.000 0.000 0.314 89 I C 1.493 177.612 176.117 0.005 0.000 1.267 89 I CA -0.232 61.087 61.300 0.031 0.000 1.169 89 I CB 0.015 37.989 38.000 -0.044 0.000 1.009 89 I HN 0.343 nan 8.210 nan 0.000 0.444 90 A N 2.023 124.845 122.820 0.003 0.000 1.892 90 A HA -0.231 4.089 4.320 0.000 0.000 0.218 90 A C 1.935 179.507 177.584 -0.021 0.000 1.188 90 A CA 2.343 54.368 52.037 -0.019 0.000 0.631 90 A CB -0.659 18.333 19.000 -0.013 0.000 0.822 90 A HN 0.515 nan 8.150 nan 0.000 0.447 91 D N -0.032 120.366 120.400 -0.002 0.000 2.097 91 D HA -0.068 4.572 4.640 0.000 0.000 0.195 91 D C 2.273 178.578 176.300 0.009 0.000 0.989 91 D CA 1.597 55.598 54.000 0.001 0.000 0.827 91 D CB -0.577 40.230 40.800 0.011 0.000 0.966 91 D HN 0.435 nan 8.370 nan 0.000 0.456 92 A N 0.790 123.631 122.820 0.036 0.000 1.908 92 A HA -0.159 4.161 4.320 0.000 0.000 0.218 92 A C 2.575 180.221 177.584 0.103 0.000 1.181 92 A CA 1.412 53.507 52.037 0.097 0.000 0.627 92 A CB -0.805 18.268 19.000 0.122 0.000 0.818 92 A HN 0.153 nan 8.150 nan 0.000 0.445 93 V N -0.213 119.727 119.914 0.043 0.000 2.295 93 V HA -0.249 3.871 4.120 0.000 0.000 0.246 93 V C 3.052 179.008 176.094 -0.231 0.000 1.049 93 V CA 1.975 64.212 62.300 -0.106 0.000 1.024 93 V CB -1.255 30.477 31.823 -0.152 0.000 0.648 93 V HN 0.625 nan 8.190 nan 0.000 0.447 94 A N -1.136 121.593 122.820 -0.153 0.000 1.933 94 A HA -0.284 4.036 4.320 0.000 0.000 0.218 94 A C 2.413 179.911 177.584 -0.143 0.000 1.175 94 A CA 2.042 53.981 52.037 -0.162 0.000 0.628 94 A CB -1.136 17.809 19.000 -0.092 0.000 0.814 94 A HN 0.618 nan 8.150 nan 0.000 0.444 95 c N -0.716 117.833 118.600 -0.085 0.000 2.446 95 c HA 0.135 4.705 4.570 0.000 0.000 0.277 95 c C 3.148 177.180 174.090 -0.097 0.000 1.275 95 c CA 1.108 57.400 56.329 -0.061 0.000 1.727 95 c CB -1.324 41.186 42.510 0.000 0.000 2.010 95 c HN 0.677 nan 8.230 nan 0.000 0.486 96 A N 0.220 122.974 122.820 -0.110 0.000 1.940 96 A HA -0.202 4.118 4.320 0.000 0.000 0.219 96 A C 2.223 179.727 177.584 -0.133 0.000 1.176 96 A CA 1.934 53.888 52.037 -0.137 0.000 0.631 96 A CB -0.635 18.068 19.000 -0.495 0.000 0.814 96 A HN 0.762 nan 8.150 nan 0.000 0.446 97 K N -0.943 119.272 120.400 -0.309 0.000 2.063 97 K HA -0.169 4.152 4.320 0.000 0.000 0.208 97 K C 2.397 178.989 176.600 -0.013 0.000 1.048 97 K CA 1.586 57.656 56.287 -0.361 0.000 0.928 97 K CB -0.161 31.941 32.500 -0.663 0.000 0.713 97 K HN 0.490 nan 8.250 nan 0.000 0.442 98 R N 0.684 121.154 120.500 -0.050 0.000 2.062 98 R HA -0.116 4.224 4.340 0.000 0.000 0.231 98 R C 2.110 178.416 176.300 0.009 0.000 1.136 98 R CA 1.298 57.400 56.100 0.003 0.000 0.948 98 R CB -0.235 30.046 30.300 -0.031 0.000 0.845 98 R HN -0.027 nan 8.270 nan 0.000 0.430 99 V N 1.161 120.996 119.914 -0.132 0.000 2.380 99 V HA -0.246 3.874 4.120 0.000 0.000 0.251 99 V C 2.331 178.378 176.094 -0.079 0.000 1.063 99 V CA 1.915 64.027 62.300 -0.313 0.000 1.055 99 V CB -0.396 31.052 31.823 -0.624 0.000 0.657 99 V HN 0.500 nan 8.190 nan 0.000 0.455 100 V N -1.707 118.254 119.914 0.077 0.000 3.217 100 V HA -0.038 4.082 4.120 0.000 0.000 0.264 100 V C 2.217 178.373 176.094 0.104 0.000 1.135 100 V CA 1.303 63.682 62.300 0.132 0.000 1.142 100 V CB -0.875 31.108 31.823 0.268 0.000 0.754 100 V HN 0.423 nan 8.190 nan 0.000 0.484 101 R N 0.273 120.842 120.500 0.114 0.000 2.193 101 R HA 0.091 4.431 4.340 0.000 0.000 0.213 101 R C 0.508 176.837 176.300 0.049 0.000 1.055 101 R CA 0.424 56.574 56.100 0.084 0.000 0.995 101 R CB -0.189 30.170 30.300 0.099 0.000 0.893 101 R HN 0.524 nan 8.270 nan 0.000 0.459 102 D N 0.483 120.914 120.400 0.052 0.000 2.362 102 D HA -0.001 4.639 4.640 0.000 0.000 0.238 102 D C -1.266 175.041 176.300 0.013 0.000 1.212 102 D CA -1.454 52.574 54.000 0.047 0.000 0.902 102 D CB 0.525 41.384 40.800 0.098 0.000 1.180 102 D HN -0.098 nan 8.370 nan 0.000 0.445 103 P HA -0.219 nan 4.420 nan 0.000 0.217 103 P C 0.982 178.271 177.300 -0.018 0.000 1.162 103 P CA 1.607 64.703 63.100 -0.007 0.000 0.901 103 P CB 0.204 31.901 31.700 -0.006 0.000 0.793 104 Q N -0.809 118.975 119.800 -0.026 0.000 2.364 104 Q HA 0.047 4.387 4.340 0.000 0.000 0.209 104 Q C 1.434 177.399 176.000 -0.059 0.000 0.977 104 Q CA 0.733 56.514 55.803 -0.037 0.000 0.885 104 Q CB -0.521 28.190 28.738 -0.046 0.000 0.941 104 Q HN 0.339 nan 8.270 nan 0.000 0.464 105 G N 1.369 110.131 108.800 -0.063 0.000 2.566 105 G HA2 -0.380 3.580 3.960 0.000 0.000 0.280 105 G HA3 -0.380 3.580 3.960 0.000 0.000 0.280 105 G C 0.474 175.300 174.900 -0.122 0.000 1.225 105 G CA 0.123 45.169 45.100 -0.091 0.000 0.966 105 G HN 0.401 nan 8.290 nan 0.000 0.560 106 I N 1.074 121.469 120.570 -0.292 0.000 2.756 106 I HA 0.016 4.186 4.170 0.000 0.000 0.262 106 I C 2.708 178.690 176.117 -0.224 0.000 1.225 106 I CA 1.302 62.353 61.300 -0.414 0.000 1.472 106 I CB -0.180 37.098 38.000 -1.203 0.000 1.094 106 I HN 0.496 nan 8.210 nan 0.000 0.454 107 R N 0.469 120.876 120.500 -0.155 0.000 2.285 107 R HA -0.035 4.305 4.340 0.000 0.000 0.213 107 R C 2.183 178.548 176.300 0.109 0.000 1.068 107 R CA 0.883 57.040 56.100 0.096 0.000 1.004 107 R CB -0.265 30.091 30.300 0.094 0.000 0.873 107 R HN 0.399 nan 8.270 nan 0.000 0.467 108 A N 0.246 123.070 122.820 0.006 0.000 2.186 108 A HA -0.125 4.195 4.320 0.000 0.000 0.219 108 A C 0.137 177.639 177.584 -0.137 0.000 1.159 108 A CA 0.642 52.595 52.037 -0.140 0.000 0.680 108 A CB -0.117 18.646 19.000 -0.395 0.000 0.787 108 A HN 0.283 nan 8.150 nan 0.000 0.467 109 W N -0.536 120.791 121.300 0.044 0.000 2.411 109 W HA 0.396 5.055 4.660 -0.000 0.000 0.317 109 W C 0.488 177.092 176.519 0.142 0.000 1.030 109 W CA -0.898 56.504 57.345 0.095 0.000 1.239 109 W CB 1.427 30.953 29.460 0.111 0.000 1.304 109 W HN -0.085 nan 8.180 nan 0.000 0.437 110 V N 3.495 123.581 119.914 0.287 0.000 2.407 110 V HA -0.326 3.794 4.120 0.000 0.000 0.248 110 V C 2.284 178.473 176.094 0.157 0.000 1.055 110 V CA 2.665 65.073 62.300 0.181 0.000 1.049 110 V CB -0.986 30.901 31.823 0.106 0.000 0.662 110 V HN 0.713 nan 8.190 nan 0.000 0.455 111 A N -0.886 122.054 122.820 0.200 0.000 1.940 111 A HA -0.290 4.030 4.320 0.000 0.000 0.219 111 A C 1.934 179.549 177.584 0.051 0.000 1.176 111 A CA 2.018 54.123 52.037 0.114 0.000 0.631 111 A CB -0.858 18.257 19.000 0.191 0.000 0.814 111 A HN 0.744 nan 8.150 nan 0.000 0.446 112 W N 0.889 122.201 121.300 0.020 0.000 2.354 112 W HA -0.197 4.463 4.660 -0.000 0.000 0.315 112 W C 2.430 178.907 176.519 -0.069 0.000 1.206 112 W CA 2.140 59.457 57.345 -0.046 0.000 1.290 112 W CB -0.229 29.212 29.460 -0.031 0.000 1.152 112 W HN 0.272 nan 8.180 nan 0.000 0.489 113 R N -0.057 120.472 120.500 0.049 0.000 2.083 113 R HA -0.195 4.146 4.340 0.000 0.000 0.237 113 R C 1.876 178.010 176.300 -0.277 0.000 1.137 113 R CA 2.051 58.064 56.100 -0.144 0.000 0.951 113 R CB -1.129 29.209 30.300 0.062 0.000 0.851 113 R HN 0.425 nan 8.270 nan 0.000 0.434 114 N N -0.282 118.293 118.700 -0.209 0.000 2.300 114 N HA -0.029 4.711 4.740 0.000 0.000 0.179 114 N C 1.355 176.627 175.510 -0.396 0.000 1.016 114 N CA 0.435 53.332 53.050 -0.254 0.000 0.876 114 N CB 0.224 38.601 38.487 -0.184 0.000 0.979 114 N HN 0.050 nan 8.380 nan 0.000 0.432 115 R N -0.721 119.462 120.500 -0.529 0.000 2.404 115 R HA 0.308 4.648 4.340 0.000 0.000 0.237 115 R C 0.722 176.677 176.300 -0.576 0.000 0.907 115 R CA 0.175 55.833 56.100 -0.736 0.000 1.063 115 R CB -0.145 29.272 30.300 -1.470 0.000 1.134 115 R HN 0.290 nan 8.270 nan 0.000 0.529 116 c N -0.187 118.028 118.600 -0.642 0.000 2.374 116 c HA 0.187 4.757 4.570 0.000 0.000 0.412 116 c C 1.224 174.881 174.090 -0.723 0.000 1.421 116 c CA -0.330 55.620 56.329 -0.633 0.000 2.484 116 c CB -0.142 41.871 42.510 -0.829 0.000 2.598 116 c HN 0.387 nan 8.230 nan 0.000 0.584 117 Q N 2.142 121.183 119.800 -1.265 0.000 2.398 117 Q HA -0.093 4.247 4.340 0.000 0.000 0.329 117 Q C 0.119 175.861 176.000 -0.429 0.000 1.079 117 Q CA 0.954 56.161 55.803 -0.994 0.000 1.041 117 Q CB 0.112 28.212 28.738 -1.063 0.000 1.084 117 Q HN 0.579 nan 8.270 nan 0.000 0.386 118 N N 1.444 120.000 118.700 -0.241 0.000 2.900 118 N HA -0.200 4.540 4.740 0.000 0.000 0.240 118 N C -1.069 174.377 175.510 -0.107 0.000 0.953 118 N CA 1.540 54.513 53.050 -0.128 0.000 0.950 118 N CB -0.710 37.706 38.487 -0.118 0.000 1.102 118 N HN 0.610 nan 8.380 nan 0.000 0.593 119 R N 0.559 120.980 120.500 -0.132 0.000 2.573 119 R HA 0.291 4.631 4.340 0.000 0.000 0.272 119 R C -0.058 176.236 176.300 -0.011 0.000 1.009 119 R CA -0.763 55.291 56.100 -0.077 0.000 1.059 119 R CB 0.735 30.975 30.300 -0.100 0.000 1.112 119 R HN -0.009 nan 8.270 nan 0.000 0.517 120 D N 1.778 122.183 120.400 0.009 0.000 2.363 120 D HA -0.001 4.639 4.640 0.000 0.000 0.263 120 D C 0.576 176.930 176.300 0.090 0.000 1.258 120 D CA 0.068 54.087 54.000 0.033 0.000 0.907 120 D CB 1.119 41.926 40.800 0.011 0.000 1.107 120 D HN 0.369 nan 8.370 nan 0.000 0.495 121 V N 2.014 122.014 119.914 0.144 0.000 3.578 121 V HA 0.225 4.345 4.120 0.000 0.000 0.290 121 V C 1.996 178.246 176.094 0.260 0.000 1.376 121 V CA -0.168 62.323 62.300 0.319 0.000 1.083 121 V CB -0.299 31.727 31.823 0.337 0.000 0.911 121 V HN 0.340 nan 8.190 nan 0.000 0.433 122 R N 1.874 122.443 120.500 0.114 0.000 2.139 122 R HA -0.226 4.114 4.340 0.000 0.000 0.243 122 R C 2.427 178.744 176.300 0.029 0.000 1.145 122 R CA 2.252 58.398 56.100 0.076 0.000 0.976 122 R CB -0.377 29.948 30.300 0.042 0.000 0.866 122 R HN 0.895 nan 8.270 nan 0.000 0.449 123 Q N -0.480 119.270 119.800 -0.083 0.000 2.248 123 Q HA -0.218 4.122 4.340 0.000 0.000 0.208 123 Q C 1.115 177.007 176.000 -0.179 0.000 0.984 123 Q CA 1.718 57.404 55.803 -0.194 0.000 0.875 123 Q CB -0.460 28.074 28.738 -0.341 0.000 0.910 123 Q HN 0.426 nan 8.270 nan 0.000 0.433 124 Y N 0.868 121.229 120.300 0.101 0.000 2.373 124 Y HA -0.057 4.493 4.550 0.000 0.000 0.293 124 Y C 2.254 178.206 175.900 0.086 0.000 1.129 124 Y CA 1.097 59.270 58.100 0.122 0.000 1.226 124 Y CB 0.263 38.823 38.460 0.166 0.000 1.000 124 Y HN 0.253 nan 8.280 nan 0.000 0.549 125 V N -4.313 115.710 119.914 0.181 0.000 3.612 125 V HA 0.215 4.335 4.120 0.000 0.000 0.268 125 V C 0.417 176.553 176.094 0.070 0.000 1.365 125 V CA -0.338 62.032 62.300 0.118 0.000 1.044 125 V CB -0.249 31.648 31.823 0.123 0.000 0.820 125 V HN -0.116 nan 8.190 nan 0.000 0.444 126 Q N 2.083 121.916 119.800 0.055 0.000 2.283 126 Q HA 0.431 4.771 4.340 0.000 0.000 0.301 126 Q C 1.409 177.425 176.000 0.027 0.000 1.063 126 Q CA 1.852 57.675 55.803 0.032 0.000 0.952 126 Q CB 0.164 28.911 28.738 0.016 0.000 1.166 126 Q HN 1.086 nan 8.270 nan 0.000 0.381 127 G N 1.553 110.367 108.800 0.023 0.000 2.162 127 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 127 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 127 G C 0.663 175.575 174.900 0.020 0.000 0.976 127 G CA 0.243 45.355 45.100 0.019 0.000 0.655 127 G HN 0.688 nan 8.290 nan 0.000 0.533 128 c N 0.548 119.162 118.600 0.024 0.000 2.791 128 c HA 0.572 5.143 4.570 0.000 0.000 0.270 128 c C 2.213 176.314 174.090 0.018 0.000 1.257 128 c CA 0.360 56.701 56.329 0.020 0.000 1.699 128 c CB -0.811 41.712 42.510 0.022 0.000 1.904 128 c HN 2.043 nan 8.230 nan 0.000 0.603 129 G N 1.682 110.494 108.800 0.019 0.000 2.221 129 G HA2 -0.164 3.796 3.960 0.000 0.000 0.265 129 G HA3 -0.164 3.796 3.960 0.000 0.000 0.265 129 G C 0.038 174.949 174.900 0.019 0.000 1.041 129 G CA 0.663 45.773 45.100 0.018 0.000 0.807 129 G HN 0.915 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.024 0.000 2.409 130 V HA 0.000 4.120 4.120 0.000 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556