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 2v1y_1_A DATA FIRST_RESID 17 DATA SEQUENCE PPRILVECLL PNGXIVTLEC LREATLITIK HELFKEARKY PLHQLLQDES DATA SEQUENCE SYIFVSVTQE AEREEFFDET RRLCDLRLFQ PFLKVIEPV 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.285 177.300 -0.026 0.000 1.155 17 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 17 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 18 P HA -0.161 nan 4.420 nan 0.000 0.219 18 P C 0.518 177.803 177.300 -0.025 0.000 1.161 18 P CA 2.177 65.264 63.100 -0.022 0.000 0.909 18 P CB -0.045 31.645 31.700 -0.017 0.000 0.793 19 R N 0.052 120.537 120.500 -0.025 0.000 2.534 19 R HA 0.700 5.040 4.340 -0.000 0.000 0.301 19 R C -0.153 176.128 176.300 -0.031 0.000 0.961 19 R CA -0.828 55.255 56.100 -0.027 0.000 0.871 19 R CB 0.067 30.354 30.300 -0.022 0.000 1.170 19 R HN 0.319 nan 8.270 nan 0.000 0.446 20 I N -1.321 119.226 120.570 -0.037 0.000 2.769 20 I HA 0.629 4.799 4.170 -0.000 0.000 0.298 20 I C -0.508 175.584 176.117 -0.042 0.000 1.128 20 I CA -1.210 60.066 61.300 -0.040 0.000 1.031 20 I CB 2.468 40.440 38.000 -0.047 0.000 1.235 20 I HN 0.514 nan 8.210 nan 0.000 0.423 21 L N 4.957 126.159 121.223 -0.036 0.000 2.361 21 L HA 0.463 4.802 4.340 -0.000 0.000 0.278 21 L C -0.569 176.277 176.870 -0.039 0.000 1.113 21 L CA -0.671 54.149 54.840 -0.033 0.000 0.849 21 L CB 1.007 43.051 42.059 -0.024 0.000 1.155 21 L HN 0.425 nan 8.230 nan 0.000 0.452 22 V N 3.625 123.509 119.914 -0.049 0.000 2.409 22 V HA 0.211 4.331 4.120 -0.000 0.000 0.291 22 V C 0.075 176.146 176.094 -0.038 0.000 1.020 22 V CA -0.771 61.495 62.300 -0.058 0.000 0.848 22 V CB 1.696 33.453 31.823 -0.111 0.000 0.990 22 V HN 0.687 nan 8.190 nan 0.000 0.430 23 E N 3.410 123.616 120.200 0.011 0.000 2.180 23 E HA 0.302 4.652 4.350 -0.000 0.000 0.283 23 E C -0.899 175.728 176.600 0.044 0.000 1.061 23 E CA -0.307 56.107 56.400 0.023 0.000 0.861 23 E CB 1.022 30.750 29.700 0.046 0.000 1.056 23 E HN 0.647 nan 8.360 nan 0.000 0.407 24 C N 3.876 123.166 119.300 -0.018 0.000 2.355 24 C HA 0.422 4.881 4.460 -0.000 0.000 0.332 24 C C -0.415 174.563 174.990 -0.019 0.000 1.255 24 C CA -0.857 58.157 59.018 -0.007 0.000 1.792 24 C CB -0.005 27.709 27.740 -0.043 0.000 2.300 24 C HN 0.575 nan 8.230 nan 0.000 0.515 25 L N 4.053 125.298 121.223 0.037 0.000 2.356 25 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 25 L C 0.057 176.917 176.870 -0.018 0.000 1.029 25 L CA 0.144 54.993 54.840 0.014 0.000 0.897 25 L CB 0.281 42.386 42.059 0.075 0.000 1.256 25 L HN 0.579 nan 8.230 nan 0.000 0.444 26 L N 4.911 126.074 121.223 -0.099 0.000 2.453 26 L HA 0.301 4.641 4.340 -0.000 0.000 0.261 26 L C -0.877 175.925 176.870 -0.113 0.000 1.179 26 L CA -1.161 53.577 54.840 -0.170 0.000 0.813 26 L CB 0.579 42.483 42.059 -0.257 0.000 1.110 26 L HN 0.393 nan 8.230 nan 0.000 0.466 27 P HA -0.036 nan 4.420 nan 0.000 0.245 27 P C 0.104 177.394 177.300 -0.016 0.000 1.212 27 P CA 0.498 63.568 63.100 -0.050 0.000 0.774 27 P CB -0.073 31.603 31.700 -0.040 0.000 0.999 28 N N -0.146 118.531 118.700 -0.039 0.000 2.314 28 N HA 0.228 4.968 4.740 -0.000 0.000 0.200 28 N C 0.903 176.410 175.510 -0.005 0.000 1.135 28 N CA 0.347 53.395 53.050 -0.005 0.000 0.835 28 N CB -0.540 37.948 38.487 0.002 0.000 0.989 28 N HN 0.138 nan 8.380 nan 0.000 0.478 32 V N 5.415 125.160 119.914 -0.282 0.000 2.709 32 V HA 0.716 4.835 4.120 -0.000 0.000 0.308 32 V C -0.743 175.237 176.094 -0.191 0.000 1.062 32 V CA 0.088 62.148 62.300 -0.401 0.000 0.901 32 V CB 2.239 33.570 31.823 -0.820 0.000 1.003 32 V HN 0.758 nan 8.190 nan 0.000 0.425 33 T N 7.590 122.081 114.554 -0.105 0.000 2.795 33 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 33 T C -0.736 173.942 174.700 -0.037 0.000 0.980 33 T CA -0.136 61.935 62.100 -0.048 0.000 1.012 33 T CB 1.092 69.954 68.868 -0.011 0.000 0.936 33 T HN 0.833 nan 8.240 nan 0.000 0.457 34 L N 2.820 124.018 121.223 -0.042 0.000 2.436 34 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 34 L C -0.366 176.485 176.870 -0.033 0.000 0.974 34 L CA -0.620 54.200 54.840 -0.034 0.000 0.826 34 L CB 2.008 44.039 42.059 -0.047 0.000 1.291 34 L HN 0.667 nan 8.230 nan 0.000 0.406 35 E N 4.062 124.249 120.200 -0.022 0.000 2.259 35 E HA 0.433 4.783 4.350 -0.000 0.000 0.281 35 E C -1.481 175.101 176.600 -0.030 0.000 1.037 35 E CA -0.424 55.960 56.400 -0.025 0.000 0.854 35 E CB 0.738 30.427 29.700 -0.018 0.000 1.051 35 E HN 0.742 nan 8.360 nan 0.000 0.409 36 C N 4.731 124.007 119.300 -0.040 0.000 2.563 36 C HA 0.390 4.850 4.460 -0.000 0.000 0.314 36 C C -0.124 174.842 174.990 -0.041 0.000 1.199 36 C CA -0.966 58.026 59.018 -0.044 0.000 1.564 36 C CB 0.654 28.354 27.740 -0.066 0.000 2.173 36 C HN 0.763 nan 8.230 nan 0.000 0.485 37 L N 3.151 124.353 121.223 -0.034 0.000 2.513 37 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 37 L C 1.988 178.831 176.870 -0.044 0.000 1.187 37 L CA 0.013 54.833 54.840 -0.033 0.000 0.895 37 L CB 0.310 42.354 42.059 -0.025 0.000 1.147 37 L HN 0.853 nan 8.230 nan 0.000 0.483 38 R N 1.750 122.223 120.500 -0.045 0.000 2.170 38 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 38 R C 1.020 177.289 176.300 -0.052 0.000 1.145 38 R CA 1.846 57.914 56.100 -0.053 0.000 0.984 38 R CB -0.284 29.989 30.300 -0.046 0.000 0.869 38 R HN 0.637 nan 8.270 nan 0.000 0.455 39 E N 1.263 121.440 120.200 -0.039 0.000 2.371 39 E HA 0.161 4.511 4.350 -0.000 0.000 0.194 39 E C 0.501 177.082 176.600 -0.032 0.000 1.012 39 E CA 0.552 56.933 56.400 -0.032 0.000 0.860 39 E CB 0.156 29.843 29.700 -0.021 0.000 0.811 39 E HN 0.481 nan 8.360 nan 0.000 0.502 40 A N 1.857 124.658 122.820 -0.033 0.000 2.561 40 A HA 0.170 4.489 4.320 -0.000 0.000 0.234 40 A C 0.760 178.327 177.584 -0.028 0.000 1.055 40 A CA 0.193 52.216 52.037 -0.023 0.000 0.756 40 A CB -0.184 18.803 19.000 -0.021 0.000 0.986 40 A HN 0.244 nan 8.150 nan 0.000 0.505 41 T N 0.742 115.294 114.554 -0.004 0.000 2.868 41 T HA 0.401 4.750 4.350 -0.000 0.000 0.292 41 T C 1.221 175.934 174.700 0.023 0.000 1.028 41 T CA -0.494 61.607 62.100 0.002 0.000 1.059 41 T CB 0.490 69.372 68.868 0.023 0.000 0.991 41 T HN 0.419 nan 8.240 nan 0.000 0.531 42 L N 1.264 122.504 121.223 0.028 0.000 2.131 42 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 42 L C 2.578 179.584 176.870 0.227 0.000 1.092 42 L CA 1.066 55.977 54.840 0.118 0.000 0.759 42 L CB -0.522 41.622 42.059 0.143 0.000 0.903 42 L HN 0.732 nan 8.230 nan 0.000 0.435 43 I N -0.344 120.310 120.570 0.140 0.000 2.394 43 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 43 I C 2.622 178.830 176.117 0.152 0.000 1.136 43 I CA 1.767 63.140 61.300 0.122 0.000 1.425 43 I CB 0.110 38.153 38.000 0.072 0.000 1.079 43 I HN 0.365 nan 8.210 nan 0.000 0.425 44 T N -0.677 113.961 114.554 0.139 0.000 2.985 44 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 44 T C 1.851 176.650 174.700 0.166 0.000 1.076 44 T CA 0.906 63.099 62.100 0.155 0.000 1.135 44 T CB -0.425 68.499 68.868 0.093 0.000 0.890 44 T HN 0.381 nan 8.240 nan 0.000 0.480 45 I N 0.800 121.464 120.570 0.156 0.000 2.315 45 I HA -0.048 4.122 4.170 -0.000 0.000 0.248 45 I C 2.746 179.057 176.117 0.322 0.000 1.117 45 I CA 1.401 62.799 61.300 0.163 0.000 1.404 45 I CB -0.306 37.729 38.000 0.058 0.000 1.071 45 I HN 0.281 nan 8.210 nan 0.000 0.419 46 K N 0.259 120.922 120.400 0.439 0.000 2.147 46 K HA -0.251 4.069 4.320 -0.000 0.000 0.205 46 K C 2.156 179.005 176.600 0.415 0.000 1.049 46 K CA 1.449 58.002 56.287 0.443 0.000 0.936 46 K CB -0.192 32.390 32.500 0.136 0.000 0.722 46 K HN 0.428 nan 8.250 nan 0.000 0.446 47 H N -0.008 119.175 119.070 0.189 0.000 2.307 47 H HA -0.064 4.492 4.556 -0.000 0.000 0.303 47 H C 1.575 177.002 175.328 0.165 0.000 1.073 47 H CA 1.265 57.404 56.048 0.151 0.000 1.338 47 H CB 0.345 30.161 29.762 0.090 0.000 1.389 47 H HN 0.243 nan 8.280 nan 0.000 0.503 48 E N 0.761 121.067 120.200 0.177 0.000 2.097 48 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 48 E C 2.375 179.049 176.600 0.123 0.000 1.000 48 E CA 0.826 57.264 56.400 0.063 0.000 0.804 48 E CB -0.478 29.241 29.700 0.032 0.000 0.740 48 E HN 0.418 nan 8.360 nan 0.000 0.454 49 L N 0.056 121.391 121.223 0.187 0.000 2.017 49 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 49 L C 2.190 179.086 176.870 0.042 0.000 1.073 49 L CA 1.593 56.496 54.840 0.106 0.000 0.745 49 L CB -0.497 41.669 42.059 0.178 0.000 0.894 49 L HN -0.081 nan 8.230 nan 0.000 0.432 50 F N -0.268 119.745 119.950 0.106 0.000 2.558 50 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 50 F C 2.235 178.104 175.800 0.114 0.000 1.119 50 F CA 0.834 58.892 58.000 0.096 0.000 1.451 50 F CB -0.304 38.756 39.000 0.100 0.000 1.091 50 F HN 0.053 nan 8.300 nan 0.000 0.563 51 K N 0.014 120.564 120.400 0.251 0.000 2.007 51 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 51 K C 1.961 178.622 176.600 0.102 0.000 1.047 51 K CA 1.502 57.885 56.287 0.160 0.000 0.937 51 K CB -0.232 32.327 32.500 0.099 0.000 0.718 51 K HN 0.009 nan 8.250 nan 0.000 0.438 52 E N 1.064 121.309 120.200 0.076 0.000 2.160 52 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 52 E C 1.657 178.327 176.600 0.116 0.000 0.991 52 E CA 1.274 57.724 56.400 0.083 0.000 0.810 52 E CB -0.109 29.614 29.700 0.040 0.000 0.742 52 E HN 0.322 nan 8.360 nan 0.000 0.466 53 A N 0.391 123.212 122.820 0.002 0.000 2.019 53 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 53 A C 2.091 179.740 177.584 0.108 0.000 1.164 53 A CA 1.420 53.443 52.037 -0.023 0.000 0.644 53 A CB -0.407 18.468 19.000 -0.207 0.000 0.805 53 A HN 0.174 nan 8.150 nan 0.000 0.449 54 R N -0.435 120.106 120.500 0.068 0.000 2.189 54 R HA -0.026 4.313 4.340 -0.000 0.000 0.218 54 R C 1.376 177.519 176.300 -0.262 0.000 1.074 54 R CA 1.164 57.203 56.100 -0.102 0.000 0.991 54 R CB -0.110 30.192 30.300 0.004 0.000 0.883 54 R HN 0.479 nan 8.270 nan 0.000 0.457 55 K N -0.736 119.634 120.400 -0.050 0.000 2.525 55 K HA -0.019 4.301 4.320 -0.000 0.000 0.192 55 K C -0.333 176.084 176.600 -0.305 0.000 1.029 55 K CA 0.611 56.804 56.287 -0.157 0.000 1.029 55 K CB 0.249 32.672 32.500 -0.128 0.000 0.814 55 K HN 0.104 nan 8.250 nan 0.000 0.503 56 Y N 0.111 120.329 120.300 -0.137 0.000 2.587 56 Y HA 0.290 4.840 4.550 -0.000 0.000 0.337 56 Y C -2.226 173.665 175.900 -0.014 0.000 1.065 56 Y CA -3.160 54.899 58.100 -0.068 0.000 1.126 56 Y CB 0.974 39.402 38.460 -0.053 0.000 1.279 56 Y HN -0.176 nan 8.280 nan 0.000 0.489 57 P HA 0.054 nan 4.420 nan 0.000 0.270 57 P C -0.700 176.712 177.300 0.187 0.000 1.223 57 P CA 0.001 63.196 63.100 0.158 0.000 0.785 57 P CB 0.431 32.192 31.700 0.101 0.000 0.923 58 L N 0.104 121.433 121.223 0.177 0.000 3.865 58 L HA -0.207 4.133 4.340 -0.000 0.000 0.408 58 L C 1.581 178.518 176.870 0.112 0.000 1.209 58 L CA 1.099 56.000 54.840 0.102 0.000 0.940 58 L CB -2.898 39.200 42.059 0.065 0.000 1.971 58 L HN 0.729 nan 8.230 nan 0.000 0.899 59 H N -0.189 118.911 119.070 0.050 0.000 2.529 59 H HA 0.002 4.558 4.556 -0.000 0.000 0.277 59 H C 1.444 176.816 175.328 0.073 0.000 0.999 59 H CA 1.073 57.155 56.048 0.057 0.000 1.256 59 H CB 0.085 29.889 29.762 0.069 0.000 1.402 59 H HN 0.722 nan 8.280 nan 0.000 0.566 60 Q N 1.386 120.972 119.800 -0.356 0.000 2.378 60 Q HA 0.011 4.350 4.340 -0.000 0.000 0.205 60 Q C 1.928 177.897 176.000 -0.052 0.000 0.954 60 Q CA 0.404 56.064 55.803 -0.238 0.000 0.901 60 Q CB -0.368 28.215 28.738 -0.258 0.000 0.981 60 Q HN 0.481 nan 8.270 nan 0.000 0.483 61 L N 0.883 122.103 121.223 -0.005 0.000 2.599 61 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 61 L C 0.636 177.574 176.870 0.113 0.000 1.141 61 L CA -0.029 54.839 54.840 0.047 0.000 0.877 61 L CB -0.173 41.913 42.059 0.044 0.000 1.009 61 L HN 0.073 nan 8.230 nan 0.000 0.447 62 L N 0.526 121.838 121.223 0.147 0.000 2.305 62 L HA 0.213 4.553 4.340 -0.000 0.000 0.281 62 L C 0.444 177.490 176.870 0.295 0.000 1.085 62 L CA -0.510 54.502 54.840 0.287 0.000 0.813 62 L CB 0.773 43.029 42.059 0.328 0.000 1.157 62 L HN 0.119 nan 8.230 nan 0.000 0.436 63 Q N 1.223 121.244 119.800 0.368 0.000 2.397 63 Q HA 0.104 4.444 4.340 -0.000 0.000 0.193 63 Q C -0.579 175.505 176.000 0.140 0.000 1.083 63 Q CA -0.437 55.456 55.803 0.150 0.000 1.108 63 Q CB 0.533 29.239 28.738 -0.053 0.000 1.172 63 Q HN 0.541 nan 8.270 nan 0.000 0.617 64 D N 0.304 120.680 120.400 -0.040 0.000 2.423 64 D HA -0.085 4.555 4.640 -0.000 0.000 0.238 64 D C 1.160 177.290 176.300 -0.284 0.000 1.142 64 D CA 0.296 54.224 54.000 -0.120 0.000 0.884 64 D CB 0.682 41.404 40.800 -0.130 0.000 1.199 64 D HN 0.484 nan 8.370 nan 0.000 0.438 65 E N 1.061 120.959 120.200 -0.502 0.000 2.209 65 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 65 E C 1.411 177.729 176.600 -0.470 0.000 0.993 65 E CA 1.244 57.084 56.400 -0.934 0.000 0.819 65 E CB -0.318 28.856 29.700 -0.877 0.000 0.745 65 E HN 0.425 nan 8.360 nan 0.000 0.477 66 S N 0.491 115.997 115.700 -0.323 0.000 2.481 66 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 66 S C 1.899 176.353 174.600 -0.243 0.000 0.996 66 S CA 0.718 58.779 58.200 -0.231 0.000 0.942 66 S CB 0.016 63.113 63.200 -0.172 0.000 0.768 66 S HN 0.162 nan 8.310 nan 0.000 0.520 67 S N 0.471 115.944 115.700 -0.379 0.000 2.515 67 S HA 0.205 4.675 4.470 -0.000 0.000 0.231 67 S C -0.364 173.927 174.600 -0.515 0.000 0.987 67 S CA 0.271 58.178 58.200 -0.489 0.000 0.936 67 S CB -0.247 62.528 63.200 -0.710 0.000 0.766 67 S HN 0.646 nan 8.310 nan 0.000 0.528 68 Y N 0.259 120.450 120.300 -0.182 0.000 2.487 68 Y HA 0.622 5.172 4.550 -0.000 0.000 0.337 68 Y C 0.094 175.836 175.900 -0.262 0.000 1.076 68 Y CA -1.417 56.583 58.100 -0.168 0.000 1.115 68 Y CB 0.819 39.212 38.460 -0.112 0.000 1.235 68 Y HN -0.088 nan 8.280 nan 0.000 0.468 69 I N 1.936 122.459 120.570 -0.078 0.000 2.730 69 I HA 0.302 4.472 4.170 -0.000 0.000 0.298 69 I C -0.977 175.049 176.117 -0.152 0.000 1.089 69 I CA -1.412 59.747 61.300 -0.236 0.000 1.041 69 I CB 1.748 39.513 38.000 -0.391 0.000 1.235 69 I HN 0.393 nan 8.210 nan 0.000 0.423 70 F N 3.450 123.422 119.950 0.037 0.000 2.379 70 F HA 0.583 5.110 4.527 -0.000 0.000 0.332 70 F C 0.452 176.333 175.800 0.135 0.000 1.096 70 F CA -0.609 57.459 58.000 0.114 0.000 1.105 70 F CB 1.359 40.449 39.000 0.149 0.000 1.189 70 F HN -0.041 nan 8.300 nan 0.000 0.515 71 V N 1.407 121.525 119.914 0.340 0.000 2.789 71 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 71 V C -0.444 175.737 176.094 0.147 0.000 1.073 71 V CA -0.544 61.840 62.300 0.141 0.000 0.921 71 V CB 1.919 33.786 31.823 0.074 0.000 1.009 71 V HN 0.837 nan 8.190 nan 0.000 0.426 72 S N 1.987 117.726 115.700 0.065 0.000 2.703 72 S HA 0.771 5.241 4.470 -0.000 0.000 0.273 72 S C -1.826 172.767 174.600 -0.012 0.000 1.178 72 S CA -0.366 57.781 58.200 -0.087 0.000 0.838 72 S CB 2.010 65.090 63.200 -0.200 0.000 1.178 72 S HN 0.496 nan 8.310 nan 0.000 0.494 73 V N 2.682 122.591 119.914 -0.008 0.000 2.459 73 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 73 V C 0.618 176.785 176.094 0.122 0.000 1.029 73 V CA -0.386 61.976 62.300 0.103 0.000 0.874 73 V CB 1.195 33.154 31.823 0.227 0.000 0.985 73 V HN 1.043 nan 8.190 nan 0.000 0.438 74 T N 1.416 116.026 114.554 0.093 0.000 2.824 74 T HA 0.229 4.579 4.350 -0.000 0.000 0.277 74 T C 0.836 175.610 174.700 0.123 0.000 0.975 74 T CA -0.384 61.785 62.100 0.114 0.000 0.966 74 T CB 0.961 69.879 68.868 0.083 0.000 1.054 74 T HN 0.593 nan 8.240 nan 0.000 0.533 75 Q N -0.243 119.645 119.800 0.145 0.000 2.364 75 Q HA -0.080 4.260 4.340 -0.000 0.000 0.209 75 Q C 1.184 177.217 176.000 0.055 0.000 0.977 75 Q CA 1.183 57.086 55.803 0.167 0.000 0.885 75 Q CB -0.079 28.753 28.738 0.158 0.000 0.941 75 Q HN 0.705 nan 8.270 nan 0.000 0.464 76 E N -0.513 119.704 120.200 0.027 0.000 2.437 76 E HA 0.196 4.546 4.350 -0.000 0.000 0.189 76 E C 0.329 176.905 176.600 -0.041 0.000 1.054 76 E CA 0.457 56.854 56.400 -0.005 0.000 0.874 76 E CB 0.452 30.157 29.700 0.009 0.000 1.011 76 E HN 0.316 nan 8.360 nan 0.000 0.474 77 A N 0.147 122.920 122.820 -0.079 0.000 2.887 77 A HA -0.223 4.097 4.320 -0.000 0.000 0.257 77 A C 0.045 177.595 177.584 -0.057 0.000 1.372 77 A CA 0.921 52.889 52.037 -0.115 0.000 0.879 77 A CB -1.556 17.362 19.000 -0.137 0.000 1.082 77 A HN 0.180 nan 8.150 nan 0.000 0.703 78 E N -0.543 119.640 120.200 -0.028 0.000 2.214 78 E HA 0.482 4.832 4.350 -0.000 0.000 0.274 78 E C 0.207 176.796 176.600 -0.020 0.000 0.977 78 E CA -0.825 55.562 56.400 -0.022 0.000 0.827 78 E CB 0.956 30.643 29.700 -0.021 0.000 1.130 78 E HN 0.508 nan 8.360 nan 0.000 0.394 79 R N 1.495 121.979 120.500 -0.026 0.000 2.221 79 R HA 0.172 4.512 4.340 -0.000 0.000 0.327 79 R C -0.431 175.808 176.300 -0.102 0.000 1.033 79 R CA -0.093 55.988 56.100 -0.032 0.000 0.887 79 R CB 0.638 30.934 30.300 -0.007 0.000 1.057 79 R HN 0.528 nan 8.270 nan 0.000 0.455 80 E N 3.024 123.098 120.200 -0.210 0.000 2.222 80 E HA 0.171 4.521 4.350 -0.000 0.000 0.267 80 E C -1.269 174.933 176.600 -0.662 0.000 0.884 80 E CA -0.636 55.502 56.400 -0.438 0.000 0.764 80 E CB 1.438 30.782 29.700 -0.593 0.000 1.169 80 E HN 0.560 nan 8.360 nan 0.000 0.413 81 E N 3.537 123.439 120.200 -0.497 0.000 2.134 81 E HA 0.220 4.570 4.350 -0.000 0.000 0.278 81 E C -1.125 175.203 176.600 -0.454 0.000 0.959 81 E CA -0.570 55.576 56.400 -0.424 0.000 0.783 81 E CB 0.921 30.511 29.700 -0.183 0.000 1.095 81 E HN 0.367 nan 8.360 nan 0.000 0.399 82 F N 3.105 122.980 119.950 -0.124 0.000 2.329 82 F HA 0.242 4.769 4.527 -0.000 0.000 0.362 82 F C 0.532 176.259 175.800 -0.122 0.000 1.113 82 F CA -0.545 57.434 58.000 -0.035 0.000 1.212 82 F CB -0.014 39.009 39.000 0.039 0.000 1.509 82 F HN 0.558 nan 8.300 nan 0.000 0.546 83 F N -0.383 119.664 119.950 0.162 0.000 2.456 83 F HA -0.050 4.476 4.527 -0.000 0.000 0.298 83 F C 1.359 177.222 175.800 0.106 0.000 1.104 83 F CA 0.496 58.559 58.000 0.105 0.000 1.435 83 F CB 0.031 39.061 39.000 0.050 0.000 1.078 83 F HN 0.191 nan 8.300 nan 0.000 0.546 84 D N 0.789 121.360 120.400 0.285 0.000 2.441 84 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 84 D C 0.508 176.906 176.300 0.163 0.000 1.156 84 D CA 0.163 54.279 54.000 0.193 0.000 0.896 84 D CB 0.322 41.222 40.800 0.167 0.000 1.028 84 D HN 0.333 nan 8.370 nan 0.000 0.509 85 E N 1.115 121.393 120.200 0.129 0.000 2.479 85 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 85 E C 1.440 178.085 176.600 0.074 0.000 1.049 85 E CA 0.230 56.695 56.400 0.108 0.000 0.870 85 E CB 0.359 30.117 29.700 0.097 0.000 0.944 85 E HN 0.524 nan 8.360 nan 0.000 0.492 86 T N -1.418 113.175 114.554 0.065 0.000 3.055 86 T HA 0.027 4.377 4.350 -0.000 0.000 0.265 86 T C 1.085 175.803 174.700 0.029 0.000 1.111 86 T CA -0.125 62.002 62.100 0.044 0.000 1.118 86 T CB 0.034 68.927 68.868 0.042 0.000 0.909 86 T HN -0.063 nan 8.240 nan 0.000 0.501 87 R N 1.556 122.074 120.500 0.031 0.000 2.679 87 R HA 0.314 4.654 4.340 -0.000 0.000 0.268 87 R C 0.202 176.477 176.300 -0.041 0.000 1.044 87 R CA -0.009 56.093 56.100 0.003 0.000 1.105 87 R CB 0.457 30.765 30.300 0.013 0.000 0.989 87 R HN 0.403 nan 8.270 nan 0.000 0.447 88 R N 1.577 122.047 120.500 -0.050 0.000 2.500 88 R HA 0.069 4.409 4.340 -0.000 0.000 0.277 88 R C 1.131 177.362 176.300 -0.116 0.000 1.026 88 R CA -0.711 55.349 56.100 -0.066 0.000 1.058 88 R CB 0.663 30.938 30.300 -0.042 0.000 1.078 88 R HN 0.412 nan 8.270 nan 0.000 0.509 89 L N 2.792 123.937 121.223 -0.131 0.000 2.083 89 L HA -0.190 4.149 4.340 -0.000 0.000 0.209 89 L C 2.150 178.933 176.870 -0.144 0.000 1.083 89 L CA 1.766 56.498 54.840 -0.180 0.000 0.752 89 L CB -0.498 41.461 42.059 -0.166 0.000 0.899 89 L HN 0.921 nan 8.230 nan 0.000 0.433 90 C N -1.985 117.259 119.300 -0.094 0.000 2.432 90 C HA 0.019 4.479 4.460 -0.000 0.000 0.282 90 C C 1.781 176.740 174.990 -0.052 0.000 1.388 90 C CA 0.263 59.241 59.018 -0.067 0.000 1.777 90 C CB -1.480 26.232 27.740 -0.047 0.000 1.882 90 C HN 0.532 nan 8.230 nan 0.000 0.520 91 D N 1.076 121.444 120.400 -0.054 0.000 2.340 91 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 91 D C 1.951 178.239 176.300 -0.019 0.000 1.039 91 D CA 0.341 54.325 54.000 -0.027 0.000 0.866 91 D CB -0.237 40.554 40.800 -0.014 0.000 0.913 91 D HN 0.532 nan 8.370 nan 0.000 0.523 92 L N 0.060 121.243 121.223 -0.067 0.000 2.313 92 L HA 0.091 4.431 4.340 -0.000 0.000 0.214 92 L C 0.491 177.391 176.870 0.049 0.000 1.119 92 L CA 0.285 55.094 54.840 -0.052 0.000 0.809 92 L CB -0.125 41.766 42.059 -0.281 0.000 0.933 92 L HN -0.042 nan 8.230 nan 0.000 0.449 93 R N 0.285 120.796 120.500 0.019 0.000 3.418 93 R HA -0.128 4.211 4.340 -0.000 0.000 0.274 93 R C -0.423 175.921 176.300 0.072 0.000 1.108 93 R CA 0.140 56.269 56.100 0.048 0.000 0.741 93 R CB -2.372 27.968 30.300 0.067 0.000 1.223 93 R HN 0.294 nan 8.270 nan 0.000 0.434 94 L N 1.061 122.302 121.223 0.030 0.000 2.477 94 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 94 L C 1.936 178.866 176.870 0.100 0.000 1.157 94 L CA -0.001 54.859 54.840 0.033 0.000 0.889 94 L CB 0.044 42.055 42.059 -0.080 0.000 1.158 94 L HN 0.088 nan 8.230 nan 0.000 0.473 95 F N 2.467 122.430 119.950 0.021 0.000 2.091 95 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 95 F C 1.186 177.030 175.800 0.074 0.000 1.103 95 F CA 1.444 59.478 58.000 0.056 0.000 1.228 95 F CB 0.126 39.182 39.000 0.094 0.000 0.984 95 F HN 0.514 nan 8.300 nan 0.000 0.477 96 Q N -0.509 119.313 119.800 0.037 0.000 2.389 96 Q HA 0.343 4.683 4.340 -0.000 0.000 0.277 96 Q C -2.575 173.459 176.000 0.057 0.000 1.082 96 Q CA -2.413 53.388 55.803 -0.003 0.000 0.810 96 Q CB 2.286 31.135 28.738 0.185 0.000 1.374 96 Q HN -0.180 nan 8.270 nan 0.000 0.422 97 P HA 0.126 nan 4.420 nan 0.000 0.249 97 P C -1.376 175.973 177.300 0.080 0.000 1.737 97 P CA 0.292 63.379 63.100 -0.022 0.000 1.128 97 P CB -0.832 30.843 31.700 -0.041 0.000 1.942 98 F N 0.894 120.804 119.950 -0.066 0.000 2.643 98 F HA 0.766 5.293 4.527 -0.000 0.000 0.314 98 F C -1.960 173.797 175.800 -0.072 0.000 1.096 98 F CA -1.707 56.253 58.000 -0.067 0.000 0.953 98 F CB 1.484 40.467 39.000 -0.028 0.000 1.345 98 F HN -0.173 nan 8.300 nan 0.000 0.468 99 L N 2.831 124.007 121.223 -0.079 0.000 2.476 99 L HA 0.442 4.781 4.340 -0.000 0.000 0.269 99 L C -0.774 176.199 176.870 0.172 0.000 0.965 99 L CA -0.751 54.002 54.840 -0.147 0.000 0.845 99 L CB 2.210 43.962 42.059 -0.511 0.000 1.259 99 L HN 0.743 nan 8.230 nan 0.000 0.403 100 K N 2.213 122.770 120.400 0.262 0.000 2.143 100 K HA 0.610 4.929 4.320 -0.000 0.000 0.272 100 K C -1.083 175.693 176.600 0.293 0.000 1.001 100 K CA -0.539 55.908 56.287 0.267 0.000 0.915 100 K CB 1.794 34.446 32.500 0.252 0.000 1.047 100 K HN 0.331 nan 8.250 nan 0.000 0.458 101 V N 6.658 126.694 119.914 0.203 0.000 2.347 101 V HA 0.359 4.479 4.120 -0.000 0.000 0.280 101 V C 0.017 176.163 176.094 0.086 0.000 1.021 101 V CA -0.684 61.696 62.300 0.134 0.000 0.847 101 V CB 0.741 32.571 31.823 0.012 0.000 0.990 101 V HN 0.661 nan 8.190 nan 0.000 0.444 102 I N 0.884 121.532 120.570 0.130 0.000 2.689 102 I HA 0.669 4.839 4.170 -0.000 0.000 0.299 102 I C -0.261 176.022 176.117 0.277 0.000 1.059 102 I CA -0.825 60.578 61.300 0.172 0.000 1.055 102 I CB 2.220 40.285 38.000 0.107 0.000 1.243 102 I HN 0.506 nan 8.210 nan 0.000 0.425 103 E N 5.467 125.844 120.200 0.296 0.000 2.129 103 E HA 0.261 4.610 4.350 -0.000 0.000 0.283 103 E C -1.764 174.887 176.600 0.085 0.000 1.080 103 E CA -1.752 54.728 56.400 0.134 0.000 0.867 103 E CB 1.035 30.779 29.700 0.072 0.000 1.056 103 E HN 0.516 nan 8.360 nan 0.000 0.404 104 P HA -0.060 nan 4.420 nan 0.000 0.222 104 P C 0.442 177.797 177.300 0.090 0.000 1.147 104 P CA 1.189 64.353 63.100 0.106 0.000 0.790 104 P CB -0.301 31.526 31.700 0.210 0.000 0.780 105 V N 0.000 119.949 119.914 0.058 0.000 2.409 105 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 105 V CA 0.000 62.321 62.300 0.035 0.000 1.235 105 V CB 0.000 31.844 31.823 0.035 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556