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 3cjn_1_A DATA FIRST_RESID 12 DATA SEQUENCE RELAEIGLEG YAPYLXNRIX GRYNANLRKE XTALGLSTAK XRALAILSAK DATA SEQUENCE DGLPIGTLGI FAVVEQSTLS RALDGLQADG LVRREVDXXD QRSSRVYLTP DATA SEQUENCE AGRAVYDRLW PHXRASHDRX FQGITPQERQ AFLATLNKXL ANIRVHEI 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.289 176.300 -0.019 0.000 0.893 12 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 12 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 13 E N 0.424 120.603 120.200 -0.035 0.000 2.250 13 E HA 0.438 4.789 4.350 0.001 0.000 0.265 13 E C 0.487 177.028 176.600 -0.097 0.000 1.033 13 E CA -0.420 55.942 56.400 -0.063 0.000 0.888 13 E CB 1.830 31.497 29.700 -0.055 0.000 1.151 13 E HN 0.131 nan 8.360 nan 0.000 0.412 14 L N 2.150 123.279 121.223 -0.157 0.000 2.042 14 L HA -0.188 4.152 4.340 0.001 0.000 0.210 14 L C 2.075 178.854 176.870 -0.152 0.000 1.076 14 L CA 2.430 57.131 54.840 -0.232 0.000 0.749 14 L CB -0.843 41.017 42.059 -0.333 0.000 0.893 14 L HN 0.748 nan 8.230 nan 0.000 0.432 15 A N -1.015 121.738 122.820 -0.112 0.000 1.948 15 A HA -0.299 4.022 4.320 0.001 0.000 0.220 15 A C 2.345 179.890 177.584 -0.065 0.000 1.177 15 A CA 2.079 54.066 52.037 -0.084 0.000 0.636 15 A CB -0.697 18.264 19.000 -0.065 0.000 0.815 15 A HN 0.634 nan 8.150 nan 0.000 0.449 16 E N -0.544 119.623 120.200 -0.055 0.000 2.072 16 E HA -0.086 4.265 4.350 0.001 0.000 0.190 16 E C 1.902 178.485 176.600 -0.028 0.000 0.982 16 E CA 0.852 57.230 56.400 -0.036 0.000 0.803 16 E CB -0.163 29.520 29.700 -0.028 0.000 0.755 16 E HN 0.674 nan 8.360 nan 0.000 0.453 17 I N 0.477 121.027 120.570 -0.032 0.000 2.226 17 I HA -0.112 4.059 4.170 0.001 0.000 0.245 17 I C 1.129 177.243 176.117 -0.005 0.000 1.100 17 I CA 0.928 62.225 61.300 -0.004 0.000 1.374 17 I CB -0.421 37.584 38.000 0.008 0.000 1.057 17 I HN 0.276 nan 8.210 nan 0.000 0.413 18 G N -0.060 108.714 108.800 -0.043 0.000 2.777 18 G HA2 -0.189 3.772 3.960 0.001 0.000 0.686 18 G HA3 -0.189 3.772 3.960 0.001 0.000 0.686 18 G C 0.207 175.067 174.900 -0.067 0.000 1.177 18 G CA -0.501 44.563 45.100 -0.060 0.000 0.775 18 G HN 0.170 nan 8.290 nan 0.000 0.613 19 L N 0.915 122.031 121.223 -0.179 0.000 2.042 19 L HA -0.125 4.216 4.340 0.001 0.000 0.210 19 L C 2.686 179.480 176.870 -0.126 0.000 1.076 19 L CA 2.294 56.935 54.840 -0.332 0.000 0.749 19 L CB -0.305 41.233 42.059 -0.869 0.000 0.893 19 L HN 0.755 nan 8.230 nan 0.000 0.432 20 E N -0.134 120.025 120.200 -0.067 0.000 2.478 20 E HA -0.073 4.278 4.350 0.001 0.000 0.198 20 E C 1.706 178.384 176.600 0.130 0.000 1.046 20 E CA 0.751 57.222 56.400 0.119 0.000 0.870 20 E CB -0.130 29.619 29.700 0.081 0.000 0.818 20 E HN 0.424 nan 8.360 nan 0.000 0.527 21 G N -0.677 108.191 108.800 0.114 0.000 3.277 21 G HA2 -0.051 3.910 3.960 0.001 0.000 0.243 21 G HA3 -0.051 3.910 3.960 0.001 0.000 0.243 21 G C -0.661 174.357 174.900 0.197 0.000 1.107 21 G CA -0.318 44.856 45.100 0.123 0.000 0.771 21 G HN 0.135 nan 8.290 nan 0.000 0.544 22 Y N 1.667 122.014 120.300 0.079 0.000 2.464 22 Y HA 0.562 5.113 4.550 0.001 0.000 0.326 22 Y C 1.138 177.118 175.900 0.133 0.000 0.969 22 Y CA -1.440 56.712 58.100 0.088 0.000 1.270 22 Y CB 1.315 39.818 38.460 0.073 0.000 1.103 22 Y HN 0.040 nan 8.280 nan 0.000 0.491 23 A N 6.688 129.392 122.820 -0.193 0.000 1.917 23 A HA -0.110 4.210 4.320 0.001 0.000 0.219 23 A C -0.566 176.883 177.584 -0.224 0.000 1.182 23 A CA 1.768 53.714 52.037 -0.153 0.000 0.633 23 A CB -1.507 17.419 19.000 -0.122 0.000 0.819 23 A HN 0.695 nan 8.150 nan 0.000 0.448 24 P HA -0.185 nan 4.420 nan 0.000 0.218 24 P C 1.444 178.717 177.300 -0.046 0.000 1.148 24 P CA 1.291 64.222 63.100 -0.281 0.000 0.822 24 P CB -0.180 31.290 31.700 -0.384 0.000 0.784 25 Y N 0.328 120.622 120.300 -0.011 0.000 2.145 25 Y HA -0.097 4.454 4.550 0.001 0.000 0.286 25 Y C 1.049 176.974 175.900 0.041 0.000 1.145 25 Y CA 0.998 59.162 58.100 0.106 0.000 1.148 25 Y CB -0.978 37.601 38.460 0.198 0.000 0.981 25 Y HN -0.217 nan 8.280 nan 0.000 0.507 29 R N 1.034 121.402 120.500 -0.220 0.000 2.073 29 R HA 0.257 4.598 4.340 0.001 0.000 0.229 29 R C 0.882 177.101 176.300 -0.136 0.000 1.120 29 R CA 0.573 56.543 56.100 -0.217 0.000 0.967 29 R CB 0.051 30.103 30.300 -0.414 0.000 0.862 29 R HN 0.107 nan 8.270 nan 0.000 0.436 33 R N 0.503 121.019 120.500 0.026 0.000 2.073 33 R HA 0.080 4.421 4.340 0.001 0.000 0.229 33 R C 2.049 178.380 176.300 0.051 0.000 1.120 33 R CA 2.000 58.113 56.100 0.020 0.000 0.967 33 R CB -1.222 29.077 30.300 -0.001 0.000 0.862 33 R HN 0.423 nan 8.270 nan 0.000 0.436 34 Y N 1.151 121.433 120.300 -0.030 0.000 2.081 34 Y HA -0.255 4.296 4.550 0.001 0.000 0.280 34 Y C 1.654 177.555 175.900 0.002 0.000 1.163 34 Y CA 2.364 60.457 58.100 -0.011 0.000 1.135 34 Y CB -0.389 38.072 38.460 0.003 0.000 0.970 34 Y HN 0.177 nan 8.280 nan 0.000 0.498 35 N N 0.481 119.273 118.700 0.152 0.000 2.142 35 N HA -0.156 4.585 4.740 0.001 0.000 0.186 35 N C 2.001 177.488 175.510 -0.037 0.000 1.023 35 N CA 1.415 54.502 53.050 0.062 0.000 0.852 35 N CB -0.822 37.745 38.487 0.132 0.000 0.998 35 N HN 0.547 nan 8.380 nan 0.000 0.424 36 A N 1.594 124.401 122.820 -0.023 0.000 1.908 36 A HA -0.156 4.165 4.320 0.001 0.000 0.218 36 A C 2.045 179.580 177.584 -0.082 0.000 1.181 36 A CA 1.466 53.479 52.037 -0.040 0.000 0.627 36 A CB -0.517 18.470 19.000 -0.023 0.000 0.818 36 A HN 0.232 nan 8.150 nan 0.000 0.445 37 N N 0.159 118.791 118.700 -0.113 0.000 2.120 37 N HA -0.092 4.649 4.740 0.001 0.000 0.188 37 N C 1.618 177.007 175.510 -0.201 0.000 1.024 37 N CA 1.394 54.355 53.050 -0.148 0.000 0.852 37 N CB -0.497 37.896 38.487 -0.156 0.000 1.003 37 N HN 0.533 nan 8.380 nan 0.000 0.424 38 L N 0.521 121.599 121.223 -0.240 0.000 2.109 38 L HA -0.015 4.325 4.340 0.001 0.000 0.207 38 L C 2.392 179.171 176.870 -0.151 0.000 1.086 38 L CA 0.726 55.433 54.840 -0.221 0.000 0.760 38 L CB -0.270 41.654 42.059 -0.224 0.000 0.910 38 L HN 0.105 nan 8.230 nan 0.000 0.437 39 R N 0.561 120.997 120.500 -0.107 0.000 2.117 39 R HA -0.198 4.143 4.340 0.001 0.000 0.243 39 R C 2.244 178.493 176.300 -0.086 0.000 1.143 39 R CA 1.376 57.434 56.100 -0.071 0.000 0.968 39 R CB -0.244 30.030 30.300 -0.044 0.000 0.863 39 R HN 0.386 nan 8.270 nan 0.000 0.444 40 K N 0.168 120.501 120.400 -0.112 0.000 2.160 40 K HA -0.129 4.192 4.320 0.001 0.000 0.206 40 K C 0.713 177.230 176.600 -0.139 0.000 1.047 40 K CA 1.013 57.230 56.287 -0.116 0.000 0.930 40 K CB 0.034 32.454 32.500 -0.133 0.000 0.720 40 K HN 0.175 nan 8.250 nan 0.000 0.450 44 A N 0.866 123.672 122.820 -0.024 0.000 1.898 44 A HA 0.399 4.720 4.320 0.001 0.000 0.216 44 A C 2.028 179.611 177.584 -0.002 0.000 1.181 44 A CA 1.587 53.614 52.037 -0.016 0.000 0.620 44 A CB -0.489 18.493 19.000 -0.032 0.000 0.819 44 A HN 0.544 nan 8.150 nan 0.000 0.442 45 L N -1.223 119.999 121.223 -0.001 0.000 2.607 45 L HA 0.269 4.610 4.340 0.001 0.000 0.228 45 L C 1.444 178.325 176.870 0.019 0.000 1.123 45 L CA 0.377 55.226 54.840 0.016 0.000 0.890 45 L CB 0.009 42.083 42.059 0.024 0.000 1.103 45 L HN 0.545 nan 8.230 nan 0.000 0.468 46 G N 1.249 110.056 108.800 0.011 0.000 2.249 46 G HA2 -0.278 3.683 3.960 0.001 0.000 0.273 46 G HA3 -0.278 3.683 3.960 0.001 0.000 0.273 46 G C -0.091 174.820 174.900 0.019 0.000 1.036 46 G CA 0.190 45.299 45.100 0.014 0.000 0.824 46 G HN 0.259 nan 8.290 nan 0.000 0.504 47 L N 0.544 121.778 121.223 0.019 0.000 2.362 47 L HA 0.677 5.018 4.340 0.001 0.000 0.271 47 L C 0.890 177.772 176.870 0.021 0.000 1.002 47 L CA -0.551 54.305 54.840 0.027 0.000 0.818 47 L CB 2.122 44.205 42.059 0.040 0.000 1.298 47 L HN 0.356 nan 8.230 nan 0.000 0.420 48 S N -0.133 115.582 115.700 0.025 0.000 2.707 48 S HA 0.296 4.767 4.470 0.001 0.000 0.276 48 S C 0.942 175.561 174.600 0.031 0.000 1.179 48 S CA -0.418 57.795 58.200 0.022 0.000 0.992 48 S CB 1.532 64.745 63.200 0.022 0.000 1.030 48 S HN 0.625 nan 8.310 nan 0.000 0.554 49 T N 1.710 116.282 114.554 0.029 0.000 2.665 49 T HA -0.148 4.203 4.350 0.001 0.000 0.268 49 T C 2.170 176.902 174.700 0.054 0.000 1.035 49 T CA 1.950 64.075 62.100 0.042 0.000 1.151 49 T CB -1.107 67.785 68.868 0.040 0.000 0.862 49 T HN 0.832 nan 8.240 nan 0.000 0.438 50 A N 1.776 124.622 122.820 0.044 0.000 1.908 50 A HA -0.088 4.233 4.320 0.001 0.000 0.218 50 A C 1.484 179.097 177.584 0.049 0.000 1.181 50 A CA 1.239 53.303 52.037 0.044 0.000 0.627 50 A CB -0.389 18.630 19.000 0.032 0.000 0.818 50 A HN 0.466 nan 8.150 nan 0.000 0.445 54 A N 1.771 124.628 122.820 0.062 0.000 1.877 54 A HA -0.070 4.251 4.320 0.001 0.000 0.216 54 A C 2.013 179.601 177.584 0.006 0.000 1.186 54 A CA 1.339 53.396 52.037 0.033 0.000 0.620 54 A CB -0.572 18.445 19.000 0.028 0.000 0.822 54 A HN 0.162 nan 8.150 nan 0.000 0.443 55 L N -0.868 120.373 121.223 0.031 0.000 2.083 55 L HA -0.208 4.133 4.340 0.001 0.000 0.209 55 L C 3.109 179.854 176.870 -0.208 0.000 1.083 55 L CA 1.037 55.872 54.840 -0.009 0.000 0.752 55 L CB -0.583 41.558 42.059 0.136 0.000 0.899 55 L HN 0.459 nan 8.230 nan 0.000 0.433 56 A N 0.321 123.085 122.820 -0.094 0.000 1.877 56 A HA -0.181 4.139 4.320 0.001 0.000 0.216 56 A C 2.152 179.581 177.584 -0.259 0.000 1.186 56 A CA 1.427 53.338 52.037 -0.211 0.000 0.620 56 A CB -0.479 18.624 19.000 0.171 0.000 0.822 56 A HN 0.249 nan 8.150 nan 0.000 0.443 57 I N 0.024 120.524 120.570 -0.116 0.000 2.179 57 I HA -0.200 3.971 4.170 0.001 0.000 0.242 57 I C 2.438 178.456 176.117 -0.165 0.000 1.088 57 I CA 1.202 62.434 61.300 -0.113 0.000 1.357 57 I CB -1.463 36.533 38.000 -0.005 0.000 1.051 57 I HN 0.275 nan 8.210 nan 0.000 0.409 58 L N 0.724 121.855 121.223 -0.154 0.000 2.201 58 L HA -0.179 4.162 4.340 0.001 0.000 0.212 58 L C 2.702 179.446 176.870 -0.210 0.000 1.105 58 L CA 1.380 56.131 54.840 -0.149 0.000 0.775 58 L CB -0.579 41.417 42.059 -0.104 0.000 0.913 58 L HN 0.334 nan 8.230 nan 0.000 0.440 59 S N -0.022 115.460 115.700 -0.364 0.000 2.402 59 S HA -0.117 4.354 4.470 0.001 0.000 0.229 59 S C 2.045 176.460 174.600 -0.309 0.000 1.021 59 S CA 0.835 58.773 58.200 -0.436 0.000 0.974 59 S CB -0.141 62.474 63.200 -0.976 0.000 0.800 59 S HN 0.347 nan 8.310 nan 0.000 0.484 60 A N 1.981 124.629 122.820 -0.286 0.000 1.935 60 A HA 0.267 4.588 4.320 0.001 0.000 0.214 60 A C 0.877 178.354 177.584 -0.178 0.000 1.178 60 A CA 0.622 52.523 52.037 -0.225 0.000 0.640 60 A CB -0.131 18.731 19.000 -0.230 0.000 0.825 60 A HN 0.793 nan 8.150 nan 0.000 0.447 61 K N -0.042 120.258 120.400 -0.168 0.000 2.588 61 K HA 0.497 4.818 4.320 0.001 0.000 0.250 61 K C -2.145 174.394 176.600 -0.102 0.000 0.972 61 K CA -0.769 55.444 56.287 -0.124 0.000 0.821 61 K CB 1.590 34.008 32.500 -0.137 0.000 1.249 61 K HN -0.064 nan 8.250 nan 0.000 0.442 62 D N 1.276 121.628 120.400 -0.080 0.000 2.388 62 D HA 0.443 5.084 4.640 0.001 0.000 0.254 62 D C 0.640 176.826 176.300 -0.189 0.000 1.111 62 D CA 0.852 54.797 54.000 -0.092 0.000 0.993 62 D CB 1.292 42.103 40.800 0.018 0.000 1.118 62 D HN 0.803 nan 8.370 nan 0.000 0.502 63 G N 0.801 109.297 108.800 -0.507 0.000 2.314 63 G HA2 -0.205 3.756 3.960 0.001 0.000 0.292 63 G HA3 -0.205 3.756 3.960 0.001 0.000 0.292 63 G C -0.244 174.395 174.900 -0.436 0.000 1.059 63 G CA 0.262 44.804 45.100 -0.931 0.000 0.982 63 G HN 0.329 nan 8.290 nan 0.000 0.505 64 L N 0.091 121.122 121.223 -0.320 0.000 2.334 64 L HA 0.503 4.844 4.340 0.001 0.000 0.275 64 L C -1.776 175.007 176.870 -0.145 0.000 1.036 64 L CA -2.584 52.166 54.840 -0.150 0.000 0.807 64 L CB 1.737 43.764 42.059 -0.053 0.000 1.231 64 L HN -0.056 nan 8.230 nan 0.000 0.438 65 P HA 0.130 nan 4.420 nan 0.000 0.269 65 P C 0.563 177.808 177.300 -0.093 0.000 1.215 65 P CA -0.093 62.954 63.100 -0.089 0.000 0.780 65 P CB 0.774 32.426 31.700 -0.080 0.000 0.898 66 I N 0.652 121.175 120.570 -0.078 0.000 2.676 66 I HA -0.078 4.093 4.170 0.001 0.000 0.259 66 I C 2.334 178.396 176.117 -0.093 0.000 1.194 66 I CA 1.507 62.765 61.300 -0.071 0.000 1.473 66 I CB -0.772 37.199 38.000 -0.049 0.000 1.096 66 I HN 0.488 nan 8.210 nan 0.000 0.443 67 G N 0.140 108.872 108.800 -0.114 0.000 2.394 67 G HA2 -0.173 3.788 3.960 0.001 0.000 0.215 67 G HA3 -0.173 3.788 3.960 0.001 0.000 0.215 67 G C 1.685 176.441 174.900 -0.240 0.000 1.165 67 G CA 1.166 46.171 45.100 -0.158 0.000 0.784 67 G HN 0.258 nan 8.290 nan 0.000 0.535 68 T N 1.226 115.630 114.554 -0.250 0.000 2.737 68 T HA -0.113 4.238 4.350 0.001 0.000 0.265 68 T C 2.250 176.716 174.700 -0.390 0.000 1.038 68 T CA 1.165 63.029 62.100 -0.393 0.000 1.144 68 T CB -0.261 68.426 68.868 -0.301 0.000 0.866 68 T HN 0.125 nan 8.240 nan 0.000 0.434 69 L N 1.636 122.767 121.223 -0.153 0.000 2.042 69 L HA 0.024 4.365 4.340 0.001 0.000 0.210 69 L C 2.527 179.379 176.870 -0.030 0.000 1.076 69 L CA 2.173 57.004 54.840 -0.014 0.000 0.749 69 L CB -1.240 40.812 42.059 -0.012 0.000 0.893 69 L HN 0.294 nan 8.230 nan 0.000 0.432 70 G N -0.478 108.270 108.800 -0.088 0.000 2.422 70 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 70 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 70 G C 1.627 176.476 174.900 -0.085 0.000 1.146 70 G CA 1.151 46.210 45.100 -0.069 0.000 0.769 70 G HN 0.503 nan 8.290 nan 0.000 0.547 71 I N -0.233 120.217 120.570 -0.199 0.000 2.202 71 I HA -0.082 4.089 4.170 0.001 0.000 0.242 71 I C 2.375 178.457 176.117 -0.058 0.000 1.091 71 I CA 0.712 61.887 61.300 -0.209 0.000 1.368 71 I CB -0.241 37.510 38.000 -0.415 0.000 1.058 71 I HN 0.017 nan 8.210 nan 0.000 0.410 72 F N 1.046 120.972 119.950 -0.040 0.000 2.171 72 F HA -0.146 4.382 4.527 0.002 0.000 0.300 72 F C 2.537 178.332 175.800 -0.008 0.000 1.090 72 F CA 1.112 59.098 58.000 -0.023 0.000 1.293 72 F CB -1.088 37.891 39.000 -0.035 0.000 1.013 72 F HN 0.014 nan 8.300 nan 0.000 0.486 73 A N -0.676 122.253 122.820 0.182 0.000 2.123 73 A HA 0.275 4.596 4.320 0.001 0.000 0.214 73 A C 1.030 178.668 177.584 0.090 0.000 1.152 73 A CA 0.679 52.787 52.037 0.117 0.000 0.728 73 A CB -0.555 18.496 19.000 0.084 0.000 0.814 73 A HN 0.164 nan 8.150 nan 0.000 0.464 74 V N -0.993 118.964 119.914 0.071 0.000 6.078 74 V HA -0.181 3.940 4.120 0.001 0.000 0.301 74 V C -0.536 175.584 176.094 0.043 0.000 0.571 74 V CA 0.674 63.006 62.300 0.053 0.000 0.625 74 V CB -2.730 29.130 31.823 0.062 0.000 0.271 74 V HN 0.356 nan 8.190 nan 0.000 0.788 75 V N 1.114 121.045 119.914 0.027 0.000 2.577 75 V HA 0.460 4.581 4.120 0.001 0.000 0.303 75 V C 0.394 176.491 176.094 0.005 0.000 1.042 75 V CA -0.704 61.609 62.300 0.021 0.000 0.872 75 V CB 2.058 33.895 31.823 0.024 0.000 0.998 75 V HN 0.616 nan 8.190 nan 0.000 0.423 76 E N 2.933 123.138 120.200 0.008 0.000 2.442 76 E HA -0.024 4.327 4.350 0.001 0.000 0.262 76 E C 0.872 177.468 176.600 -0.007 0.000 1.004 76 E CA 0.333 56.733 56.400 0.001 0.000 0.928 76 E CB 1.107 30.811 29.700 0.007 0.000 0.937 76 E HN 0.749 nan 8.360 nan 0.000 0.446 77 Q N 2.262 122.053 119.800 -0.016 0.000 2.061 77 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 77 Q C 2.042 178.035 176.000 -0.012 0.000 0.984 77 Q CA 2.687 58.477 55.803 -0.022 0.000 0.846 77 Q CB -0.062 28.659 28.738 -0.030 0.000 0.902 77 Q HN 0.722 nan 8.270 nan 0.000 0.421 78 S N -1.254 114.443 115.700 -0.006 0.000 2.368 78 S HA -0.145 4.326 4.470 0.001 0.000 0.225 78 S C 2.001 176.601 174.600 0.001 0.000 1.030 78 S CA 1.505 59.703 58.200 -0.002 0.000 0.999 78 S CB -0.785 62.416 63.200 0.000 0.000 0.844 78 S HN 0.339 nan 8.310 nan 0.000 0.459 79 T N 2.788 117.344 114.554 0.003 0.000 2.746 79 T HA 0.024 4.375 4.350 0.001 0.000 0.267 79 T C 1.687 176.392 174.700 0.008 0.000 1.039 79 T CA 1.404 63.508 62.100 0.008 0.000 1.142 79 T CB -0.593 68.282 68.868 0.011 0.000 0.866 79 T HN 0.314 nan 8.240 nan 0.000 0.444 80 L N 0.988 122.214 121.223 0.004 0.000 2.083 80 L HA 0.033 4.374 4.340 0.001 0.000 0.209 80 L C 2.574 179.445 176.870 0.002 0.000 1.083 80 L CA 1.686 56.529 54.840 0.004 0.000 0.752 80 L CB -0.946 41.110 42.059 -0.004 0.000 0.899 80 L HN 0.157 nan 8.230 nan 0.000 0.433 81 S N -0.708 114.991 115.700 -0.002 0.000 2.368 81 S HA -0.194 4.277 4.470 0.001 0.000 0.225 81 S C 2.178 176.780 174.600 0.004 0.000 1.030 81 S CA 1.310 59.509 58.200 -0.001 0.000 0.999 81 S CB -0.203 62.995 63.200 -0.003 0.000 0.844 81 S HN 0.530 nan 8.310 nan 0.000 0.459 82 R N 0.599 121.102 120.500 0.006 0.000 2.081 82 R HA -0.017 4.324 4.340 0.001 0.000 0.235 82 R C 2.643 178.951 176.300 0.012 0.000 1.131 82 R CA 1.267 57.373 56.100 0.009 0.000 0.960 82 R CB -0.607 29.698 30.300 0.009 0.000 0.856 82 R HN 0.484 nan 8.270 nan 0.000 0.436 83 A N 1.461 124.289 122.820 0.014 0.000 1.883 83 A HA -0.153 4.168 4.320 0.001 0.000 0.217 83 A C 2.203 179.798 177.584 0.019 0.000 1.186 83 A CA 1.278 53.326 52.037 0.019 0.000 0.624 83 A CB -0.632 18.381 19.000 0.022 0.000 0.822 83 A HN 0.183 nan 8.150 nan 0.000 0.444 84 L N -0.533 120.699 121.223 0.015 0.000 2.083 84 L HA -0.200 4.141 4.340 0.001 0.000 0.209 84 L C 2.071 178.951 176.870 0.018 0.000 1.083 84 L CA 1.346 56.195 54.840 0.016 0.000 0.752 84 L CB -0.781 41.283 42.059 0.009 0.000 0.899 84 L HN 0.304 nan 8.230 nan 0.000 0.433 85 D N 0.332 120.741 120.400 0.015 0.000 2.123 85 D HA -0.148 4.493 4.640 0.001 0.000 0.196 85 D C 2.135 178.445 176.300 0.018 0.000 0.992 85 D CA 1.617 55.626 54.000 0.015 0.000 0.833 85 D CB -0.314 40.493 40.800 0.012 0.000 0.954 85 D HN 0.356 nan 8.370 nan 0.000 0.455 86 G N 0.551 109.362 108.800 0.018 0.000 2.404 86 G HA2 -0.161 3.799 3.960 0.001 0.000 0.215 86 G HA3 -0.161 3.799 3.960 0.001 0.000 0.215 86 G C 1.823 176.737 174.900 0.024 0.000 1.174 86 G CA 0.195 45.307 45.100 0.020 0.000 0.780 86 G HN 0.241 nan 8.290 nan 0.000 0.537 87 L N -0.037 121.203 121.223 0.027 0.000 2.083 87 L HA -0.107 4.234 4.340 0.001 0.000 0.209 87 L C 2.970 179.859 176.870 0.031 0.000 1.083 87 L CA 1.545 56.405 54.840 0.032 0.000 0.752 87 L CB -0.375 41.705 42.059 0.035 0.000 0.899 87 L HN 0.326 nan 8.230 nan 0.000 0.433 88 Q N 0.067 119.884 119.800 0.029 0.000 2.079 88 Q HA -0.198 4.143 4.340 0.001 0.000 0.200 88 Q C 2.308 178.323 176.000 0.025 0.000 0.974 88 Q CA 1.549 57.369 55.803 0.029 0.000 0.840 88 Q CB -0.071 28.684 28.738 0.028 0.000 0.898 88 Q HN 0.488 nan 8.270 nan 0.000 0.430 89 A N 0.942 123.775 122.820 0.022 0.000 1.978 89 A HA -0.187 4.134 4.320 0.001 0.000 0.220 89 A C 1.327 178.923 177.584 0.019 0.000 1.170 89 A CA 1.832 53.880 52.037 0.018 0.000 0.636 89 A CB -0.357 18.653 19.000 0.016 0.000 0.810 89 A HN 0.457 nan 8.150 nan 0.000 0.448 90 D N -1.417 118.997 120.400 0.022 0.000 2.328 90 D HA 0.295 4.935 4.640 0.001 0.000 0.221 90 D C 1.266 177.581 176.300 0.026 0.000 1.072 90 D CA 0.927 54.941 54.000 0.023 0.000 0.850 90 D CB -0.020 40.795 40.800 0.026 0.000 0.922 90 D HN 0.579 nan 8.370 nan 0.000 0.516 91 G N 1.046 109.862 108.800 0.026 0.000 2.153 91 G HA2 -0.299 3.662 3.960 0.001 0.000 0.252 91 G HA3 -0.299 3.662 3.960 0.001 0.000 0.252 91 G C 0.974 175.894 174.900 0.033 0.000 0.994 91 G CA 0.380 45.496 45.100 0.027 0.000 0.698 91 G HN 0.426 nan 8.290 nan 0.000 0.521 92 L N -0.814 120.432 121.223 0.038 0.000 2.463 92 L HA 0.383 4.724 4.340 0.001 0.000 0.219 92 L C 1.365 178.264 176.870 0.048 0.000 1.088 92 L CA 0.938 55.805 54.840 0.045 0.000 0.849 92 L CB 0.038 42.127 42.059 0.050 0.000 1.012 92 L HN 0.478 nan 8.230 nan 0.000 0.468 93 V N -1.696 118.246 119.914 0.047 0.000 3.160 93 V HA 0.662 4.783 4.120 0.001 0.000 0.310 93 V C -1.083 175.049 176.094 0.064 0.000 1.181 93 V CA -0.979 61.355 62.300 0.057 0.000 1.047 93 V CB 2.212 34.063 31.823 0.046 0.000 1.068 93 V HN 0.348 nan 8.190 nan 0.000 0.441 94 R N 1.143 121.701 120.500 0.096 0.000 2.725 94 R HA 0.797 5.138 4.340 0.001 0.000 0.277 94 R C -1.138 175.253 176.300 0.152 0.000 0.987 94 R CA -0.992 55.167 56.100 0.098 0.000 0.901 94 R CB 2.466 32.811 30.300 0.075 0.000 1.207 94 R HN 0.804 nan 8.270 nan 0.000 0.463 95 R N 1.202 121.770 120.500 0.114 0.000 2.599 95 R HA 0.356 4.697 4.340 0.001 0.000 0.295 95 R C -0.935 175.435 176.300 0.118 0.000 0.963 95 R CA -0.784 55.390 56.100 0.123 0.000 0.883 95 R CB 2.444 32.782 30.300 0.063 0.000 1.171 95 R HN 0.673 nan 8.270 nan 0.000 0.450 96 E N 1.347 121.642 120.200 0.158 0.000 2.317 96 E HA 0.275 4.626 4.350 0.001 0.000 0.270 96 E C -0.889 175.767 176.600 0.093 0.000 0.885 96 E CA -0.977 55.489 56.400 0.111 0.000 0.760 96 E CB 2.790 32.558 29.700 0.113 0.000 1.227 96 E HN 0.120 nan 8.360 nan 0.000 0.434 97 V N 2.679 122.626 119.914 0.056 0.000 2.637 97 V HA -0.005 4.116 4.120 0.001 0.000 0.296 97 V C 0.309 176.431 176.094 0.047 0.000 1.046 97 V CA -0.079 62.246 62.300 0.041 0.000 1.066 97 V CB 0.618 32.456 31.823 0.025 0.000 0.968 97 V HN 0.652 nan 8.190 nan 0.000 0.483 102 Q N 0.841 120.646 119.800 0.007 0.000 2.373 102 Q HA 0.337 4.677 4.340 0.001 0.000 0.206 102 Q C 1.630 177.632 176.000 0.002 0.000 0.942 102 Q CA 0.984 56.789 55.803 0.003 0.000 0.953 102 Q CB -1.137 27.602 28.738 0.001 0.000 1.022 102 Q HN 1.357 nan 8.270 nan 0.000 0.502 103 R N -0.992 119.510 120.500 0.005 0.000 3.627 103 R HA -0.199 4.142 4.340 0.001 0.000 0.281 103 R C 0.162 176.464 176.300 0.003 0.000 1.140 103 R CA 0.965 57.068 56.100 0.004 0.000 0.761 103 R CB -3.283 27.019 30.300 0.002 0.000 1.181 103 R HN 0.965 nan 8.270 nan 0.000 0.472 104 S N -0.827 114.875 115.700 0.003 0.000 2.810 104 S HA 0.773 5.244 4.470 0.001 0.000 0.315 104 S C -0.193 174.412 174.600 0.007 0.000 1.138 104 S CA -0.142 58.058 58.200 -0.000 0.000 0.889 104 S CB 2.329 65.524 63.200 -0.009 0.000 1.236 104 S HN 0.744 nan 8.310 nan 0.000 0.548 105 S N -0.280 115.421 115.700 0.002 0.000 2.566 105 S HA 0.738 5.208 4.470 0.001 0.000 0.298 105 S C -0.975 173.622 174.600 -0.005 0.000 1.083 105 S CA -0.916 57.292 58.200 0.013 0.000 0.978 105 S CB 1.323 64.533 63.200 0.017 0.000 1.073 105 S HN 0.818 nan 8.310 nan 0.000 0.491 106 R N 0.914 121.422 120.500 0.013 0.000 2.740 106 R HA 0.718 5.059 4.340 0.001 0.000 0.282 106 R C -1.392 174.835 176.300 -0.122 0.000 0.969 106 R CA -0.927 55.121 56.100 -0.087 0.000 0.918 106 R CB 2.131 32.364 30.300 -0.112 0.000 1.175 106 R HN 0.546 nan 8.270 nan 0.000 0.464 107 V N 3.664 123.416 119.914 -0.269 0.000 2.459 107 V HA 0.520 4.641 4.120 0.001 0.000 0.295 107 V C -1.569 174.292 176.094 -0.388 0.000 1.029 107 V CA -0.471 61.718 62.300 -0.186 0.000 0.874 107 V CB 1.145 32.918 31.823 -0.084 0.000 0.985 107 V HN 0.613 nan 8.190 nan 0.000 0.438 108 Y N 5.113 125.410 120.300 -0.006 0.000 2.462 108 Y HA 0.577 5.128 4.550 0.002 0.000 0.346 108 Y C -0.178 175.714 175.900 -0.012 0.000 0.976 108 Y CA -0.893 57.200 58.100 -0.011 0.000 1.044 108 Y CB 1.986 40.441 38.460 -0.009 0.000 1.230 108 Y HN 0.597 nan 8.280 nan 0.000 0.455 109 L N 3.511 124.803 121.223 0.115 0.000 2.367 109 L HA 0.368 4.709 4.340 0.001 0.000 0.275 109 L C 0.491 177.407 176.870 0.075 0.000 1.129 109 L CA 0.069 54.947 54.840 0.062 0.000 0.839 109 L CB 0.528 42.591 42.059 0.007 0.000 1.133 109 L HN 0.821 nan 8.230 nan 0.000 0.453 110 T N 2.070 116.659 114.554 0.059 0.000 2.902 110 T HA 0.453 4.804 4.350 0.001 0.000 0.280 110 T C -1.866 172.857 174.700 0.038 0.000 0.992 110 T CA -1.590 60.537 62.100 0.045 0.000 1.015 110 T CB 1.015 69.906 68.868 0.038 0.000 1.044 110 T HN 0.498 nan 8.240 nan 0.000 0.520 111 P HA -0.050 nan 4.420 nan 0.000 0.216 111 P C 1.691 179.013 177.300 0.037 0.000 1.150 111 P CA 1.527 64.644 63.100 0.029 0.000 0.837 111 P CB -0.338 31.374 31.700 0.020 0.000 0.786 112 A N -0.106 122.735 122.820 0.035 0.000 1.908 112 A HA -0.128 4.193 4.320 0.001 0.000 0.218 112 A C 2.511 180.128 177.584 0.054 0.000 1.181 112 A CA 2.193 54.254 52.037 0.040 0.000 0.627 112 A CB -1.897 17.123 19.000 0.033 0.000 0.818 112 A HN 0.292 nan 8.150 nan 0.000 0.445 113 G N -0.998 107.837 108.800 0.058 0.000 2.408 113 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 113 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 113 G C 1.743 176.708 174.900 0.108 0.000 1.150 113 G CA 0.973 46.118 45.100 0.075 0.000 0.776 113 G HN 0.550 nan 8.290 nan 0.000 0.542 114 R N 0.391 120.946 120.500 0.093 0.000 2.092 114 R HA 0.068 4.409 4.340 0.001 0.000 0.231 114 R C 2.893 179.282 176.300 0.148 0.000 1.119 114 R CA 1.240 57.419 56.100 0.131 0.000 0.970 114 R CB -0.315 30.031 30.300 0.077 0.000 0.864 114 R HN 0.283 nan 8.270 nan 0.000 0.440 115 A N 0.218 123.094 122.820 0.092 0.000 1.908 115 A HA -0.139 4.182 4.320 0.001 0.000 0.218 115 A C 2.217 179.845 177.584 0.073 0.000 1.181 115 A CA 1.706 53.785 52.037 0.070 0.000 0.627 115 A CB -0.567 18.462 19.000 0.049 0.000 0.818 115 A HN 0.226 nan 8.150 nan 0.000 0.445 116 V N -1.498 118.469 119.914 0.089 0.000 2.307 116 V HA -0.252 3.869 4.120 0.001 0.000 0.245 116 V C 2.352 178.508 176.094 0.103 0.000 1.045 116 V CA 2.014 64.366 62.300 0.086 0.000 1.024 116 V CB -1.009 30.867 31.823 0.088 0.000 0.651 116 V HN 0.732 nan 8.190 nan 0.000 0.449 117 Y N 1.735 122.070 120.300 0.058 0.000 2.165 117 Y HA -0.269 4.282 4.550 0.001 0.000 0.286 117 Y C 2.228 178.194 175.900 0.110 0.000 1.155 117 Y CA 2.057 60.203 58.100 0.077 0.000 1.164 117 Y CB -0.450 38.037 38.460 0.046 0.000 0.978 117 Y HN 0.330 nan 8.280 nan 0.000 0.513 118 D N -0.055 120.293 120.400 -0.087 0.000 2.263 118 D HA -0.124 4.517 4.640 0.001 0.000 0.208 118 D C 1.903 178.157 176.300 -0.077 0.000 0.971 118 D CA 1.155 55.090 54.000 -0.108 0.000 0.867 118 D CB -0.180 40.636 40.800 0.026 0.000 0.929 118 D HN 0.477 nan 8.370 nan 0.000 0.492 119 R N -0.424 120.042 120.500 -0.057 0.000 2.280 119 R HA 0.112 4.453 4.340 0.001 0.000 0.195 119 R C 1.784 178.070 176.300 -0.023 0.000 0.935 119 R CA -0.031 56.051 56.100 -0.030 0.000 1.033 119 R CB 0.185 30.489 30.300 0.007 0.000 0.964 119 R HN 0.088 nan 8.270 nan 0.000 0.489 120 L N -0.159 121.028 121.223 -0.061 0.000 2.202 120 L HA 0.024 4.365 4.340 0.001 0.000 0.205 120 L C 1.847 178.698 176.870 -0.032 0.000 1.083 120 L CA 1.233 56.078 54.840 0.009 0.000 0.790 120 L CB -0.523 41.541 42.059 0.010 0.000 0.942 120 L HN 0.290 nan 8.230 nan 0.000 0.452 121 W N 2.078 123.126 121.300 -0.419 0.000 2.305 121 W HA -0.236 4.425 4.660 0.001 0.000 0.308 121 W C -0.684 175.731 176.519 -0.173 0.000 1.226 121 W CA 1.695 58.843 57.345 -0.328 0.000 1.253 121 W CB -1.289 27.918 29.460 -0.423 0.000 1.146 121 W HN 0.240 nan 8.180 nan 0.000 0.507 122 P HA -0.151 nan 4.420 nan 0.000 0.218 122 P C 0.576 177.576 177.300 -0.500 0.000 1.148 122 P CA 1.567 64.372 63.100 -0.491 0.000 0.822 122 P CB -0.357 31.097 31.700 -0.410 0.000 0.784 126 A N 0.695 123.381 122.820 -0.224 0.000 1.902 126 A HA -0.108 4.213 4.320 0.001 0.000 0.217 126 A C 1.954 179.526 177.584 -0.020 0.000 1.181 126 A CA 2.167 54.143 52.037 -0.102 0.000 0.623 126 A CB -0.580 18.360 19.000 -0.101 0.000 0.818 126 A HN 0.368 nan 8.150 nan 0.000 0.443 127 S N -1.779 113.924 115.700 0.004 0.000 2.377 127 S HA -0.162 4.309 4.470 0.001 0.000 0.223 127 S C 2.055 176.757 174.600 0.169 0.000 1.030 127 S CA 1.140 59.385 58.200 0.075 0.000 0.970 127 S CB -0.603 62.628 63.200 0.052 0.000 0.830 127 S HN 0.742 nan 8.310 nan 0.000 0.473 128 H N 1.051 120.208 119.070 0.146 0.000 2.319 128 H HA -0.098 4.458 4.556 0.001 0.000 0.299 128 H C 1.399 176.845 175.328 0.197 0.000 1.092 128 H CA 2.079 58.243 56.048 0.193 0.000 1.302 128 H CB -0.400 29.474 29.762 0.186 0.000 1.373 128 H HN 0.392 nan 8.280 nan 0.000 0.497 129 D N 0.474 121.017 120.400 0.238 0.000 2.144 129 D HA -0.078 4.562 4.640 0.001 0.000 0.200 129 D C 1.650 177.991 176.300 0.068 0.000 0.978 129 D CA 0.378 54.478 54.000 0.167 0.000 0.833 129 D CB -0.118 40.747 40.800 0.108 0.000 0.961 129 D HN 0.317 nan 8.370 nan 0.000 0.470 133 Q N 0.810 120.626 119.800 0.026 0.000 2.269 133 Q HA 0.340 4.681 4.340 0.001 0.000 0.300 133 Q C 1.423 177.429 176.000 0.010 0.000 1.070 133 Q CA 1.523 57.337 55.803 0.018 0.000 0.957 133 Q CB 0.280 29.012 28.738 -0.010 0.000 1.131 133 Q HN 0.556 nan 8.270 nan 0.000 0.377 134 G N 3.141 111.952 108.800 0.019 0.000 2.168 134 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 134 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 134 G C 0.045 174.952 174.900 0.013 0.000 0.997 134 G CA 0.044 45.150 45.100 0.010 0.000 0.708 134 G HN 0.584 nan 8.290 nan 0.000 0.520 135 I N 2.039 122.630 120.570 0.036 0.000 2.321 135 I HA 0.338 4.509 4.170 0.001 0.000 0.291 135 I C 1.279 177.416 176.117 0.033 0.000 0.998 135 I CA -0.314 61.012 61.300 0.043 0.000 1.227 135 I CB 1.415 39.477 38.000 0.103 0.000 1.368 135 I HN 0.255 nan 8.210 nan 0.000 0.466 136 T N 3.090 117.655 114.554 0.018 0.000 2.856 136 T HA 0.148 4.499 4.350 0.001 0.000 0.306 136 T C -1.832 172.866 174.700 -0.004 0.000 1.062 136 T CA -1.297 60.808 62.100 0.008 0.000 1.083 136 T CB 0.805 69.679 68.868 0.010 0.000 0.984 136 T HN 0.327 nan 8.240 nan 0.000 0.542 137 P HA -0.105 nan 4.420 nan 0.000 0.218 137 P C 1.526 178.820 177.300 -0.010 0.000 1.148 137 P CA 1.062 64.148 63.100 -0.023 0.000 0.822 137 P CB 0.028 31.720 31.700 -0.013 0.000 0.784 138 Q N -0.257 119.545 119.800 0.004 0.000 2.079 138 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 138 Q C 2.106 178.125 176.000 0.031 0.000 0.974 138 Q CA 1.480 57.292 55.803 0.015 0.000 0.840 138 Q CB -0.764 27.983 28.738 0.015 0.000 0.898 138 Q HN 0.391 nan 8.270 nan 0.000 0.430 139 E N 0.172 120.392 120.200 0.034 0.000 2.110 139 E HA -0.152 4.199 4.350 0.001 0.000 0.193 139 E C 2.038 178.696 176.600 0.096 0.000 0.988 139 E CA 0.794 57.230 56.400 0.059 0.000 0.804 139 E CB -0.032 29.694 29.700 0.042 0.000 0.745 139 E HN 0.245 nan 8.360 nan 0.000 0.458 140 R N 0.693 121.218 120.500 0.042 0.000 2.073 140 R HA -0.168 4.173 4.340 0.001 0.000 0.234 140 R C 2.497 178.842 176.300 0.077 0.000 1.134 140 R CA 1.375 57.482 56.100 0.011 0.000 0.952 140 R CB -0.323 29.848 30.300 -0.214 0.000 0.850 140 R HN 0.208 nan 8.270 nan 0.000 0.433 141 Q N 0.585 120.405 119.800 0.034 0.000 2.045 141 Q HA -0.207 4.134 4.340 0.001 0.000 0.206 141 Q C 2.120 178.158 176.000 0.063 0.000 0.991 141 Q CA 1.988 57.811 55.803 0.034 0.000 0.851 141 Q CB -0.138 28.610 28.738 0.016 0.000 0.911 141 Q HN 0.406 nan 8.270 nan 0.000 0.418 142 A N 0.064 122.934 122.820 0.085 0.000 1.933 142 A HA -0.198 4.122 4.320 0.001 0.000 0.218 142 A C 1.826 179.490 177.584 0.133 0.000 1.175 142 A CA 1.336 53.428 52.037 0.092 0.000 0.628 142 A CB -0.921 18.134 19.000 0.091 0.000 0.814 142 A HN 0.597 nan 8.150 nan 0.000 0.444 143 F N 0.555 120.525 119.950 0.033 0.000 2.075 143 F HA -0.116 4.412 4.527 0.001 0.000 0.297 143 F C 1.937 177.767 175.800 0.050 0.000 1.113 143 F CA 1.695 59.730 58.000 0.058 0.000 1.218 143 F CB -0.367 38.706 39.000 0.121 0.000 0.984 143 F HN 0.134 nan 8.300 nan 0.000 0.472 144 L N -0.287 120.964 121.223 0.047 0.000 2.083 144 L HA -0.189 4.152 4.340 0.001 0.000 0.209 144 L C 2.745 179.560 176.870 -0.091 0.000 1.083 144 L CA 1.065 55.867 54.840 -0.062 0.000 0.752 144 L CB -1.182 40.893 42.059 0.027 0.000 0.899 144 L HN 0.251 nan 8.230 nan 0.000 0.433 145 A N -0.217 122.577 122.820 -0.043 0.000 1.877 145 A HA -0.197 4.123 4.320 0.001 0.000 0.216 145 A C 2.373 179.916 177.584 -0.069 0.000 1.186 145 A CA 2.342 54.355 52.037 -0.040 0.000 0.620 145 A CB -0.917 18.076 19.000 -0.011 0.000 0.822 145 A HN 0.378 nan 8.150 nan 0.000 0.443 146 T N 0.630 115.130 114.554 -0.091 0.000 2.708 146 T HA -0.104 4.247 4.350 0.001 0.000 0.266 146 T C 1.829 176.428 174.700 -0.167 0.000 1.037 146 T CA 1.462 63.495 62.100 -0.110 0.000 1.146 146 T CB -0.434 68.379 68.868 -0.091 0.000 0.865 146 T HN 0.352 nan 8.240 nan 0.000 0.435 147 L N 1.182 122.233 121.223 -0.286 0.000 2.042 147 L HA -0.154 4.187 4.340 0.001 0.000 0.210 147 L C 2.702 179.488 176.870 -0.141 0.000 1.076 147 L CA 1.149 55.829 54.840 -0.267 0.000 0.749 147 L CB -0.625 41.208 42.059 -0.377 0.000 0.893 147 L HN 0.304 nan 8.230 nan 0.000 0.432 148 N N 0.043 118.678 118.700 -0.109 0.000 2.166 148 N HA -0.144 4.597 4.740 0.001 0.000 0.186 148 N C 1.080 176.562 175.510 -0.046 0.000 1.019 148 N CA 0.753 53.767 53.050 -0.060 0.000 0.856 148 N CB 0.010 38.471 38.487 -0.045 0.000 0.993 148 N HN 0.323 nan 8.380 nan 0.000 0.426 152 A N 0.678 123.494 122.820 -0.006 0.000 1.917 152 A HA -0.206 4.115 4.320 0.001 0.000 0.219 152 A C 1.817 179.396 177.584 -0.008 0.000 1.182 152 A CA 2.338 54.374 52.037 -0.002 0.000 0.633 152 A CB -0.817 18.181 19.000 -0.004 0.000 0.819 152 A HN 0.662 nan 8.150 nan 0.000 0.448 153 N N -0.546 118.146 118.700 -0.014 0.000 2.142 153 N HA -0.050 4.691 4.740 0.001 0.000 0.186 153 N C 1.614 177.115 175.510 -0.016 0.000 1.023 153 N CA 1.435 54.476 53.050 -0.015 0.000 0.852 153 N CB -0.303 38.174 38.487 -0.017 0.000 0.998 153 N HN 0.599 nan 8.380 nan 0.000 0.424 154 I N 1.110 121.670 120.570 -0.016 0.000 2.852 154 I HA -0.036 4.135 4.170 0.001 0.000 0.264 154 I C 0.512 176.619 176.117 -0.018 0.000 1.179 154 I CA -0.071 61.219 61.300 -0.016 0.000 1.480 154 I CB 0.222 38.213 38.000 -0.015 0.000 1.111 154 I HN 0.085 nan 8.210 nan 0.000 0.441 155 R N 0.265 120.758 120.500 -0.012 0.000 2.543 155 R HA 0.107 4.447 4.340 0.001 0.000 0.277 155 R C 0.553 176.819 176.300 -0.056 0.000 1.074 155 R CA -0.209 55.886 56.100 -0.009 0.000 1.076 155 R CB 0.875 31.189 30.300 0.023 0.000 0.993 155 R HN -0.073 nan 8.270 nan 0.000 0.459 156 V N 1.416 121.258 119.914 -0.120 0.000 2.649 156 V HA -0.056 4.065 4.120 0.001 0.000 0.248 156 V C 0.229 176.082 176.094 -0.402 0.000 1.054 156 V CA 1.051 63.177 62.300 -0.290 0.000 1.073 156 V CB -0.784 30.788 31.823 -0.417 0.000 0.699 156 V HN 0.743 nan 8.190 nan 0.000 0.463 157 H N -0.213 118.836 119.070 -0.034 0.000 2.476 157 H HA 0.357 4.913 4.556 0.001 0.000 0.328 157 H C 0.130 175.436 175.328 -0.038 0.000 1.073 157 H CA -0.358 55.660 56.048 -0.050 0.000 1.229 157 H CB 1.011 30.721 29.762 -0.086 0.000 1.432 157 H HN 0.117 nan 8.280 nan 0.000 0.477 158 E N 4.915 125.154 120.200 0.064 0.000 2.261 158 E HA 0.122 4.473 4.350 0.001 0.000 0.308 158 E C -0.465 176.167 176.600 0.052 0.000 1.400 158 E CA -0.118 56.307 56.400 0.042 0.000 1.542 158 E CB -0.210 29.502 29.700 0.020 0.000 1.369 158 E HN 0.568 nan 8.360 nan 0.000 0.493 159 I N 0.000 120.611 120.570 0.069 0.000 2.984 159 I HA 0.000 4.171 4.170 0.001 0.000 0.288 159 I CA 0.000 61.365 61.300 0.109 0.000 1.566 159 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494