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 2j6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFLTTNFLK CSVKACDTSN DNFPLQYDGS KCQLVQDESI EFNPEFLLNI DATA SEQUENCE VDRVDWPAVL TVAAELGNNA LPPTKPSFPS SIQELTDDDM AILNDLHTLL DATA SEQUENCE LQTSIAEGEM KCRNCGHIYY IKNGIPNLLL PPHLVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 K N 1.697 122.132 120.400 0.059 0.000 2.414 2 K HA 0.147 4.467 4.320 0.001 0.000 0.272 2 K C 0.377 177.025 176.600 0.079 0.000 0.993 2 K CA 0.045 56.380 56.287 0.080 0.000 0.964 2 K CB 0.598 33.148 32.500 0.084 0.000 0.925 2 K HN 0.617 nan 8.250 nan 0.000 0.487 3 F N 2.789 122.721 119.950 -0.030 0.000 2.115 3 F HA -0.291 4.237 4.527 0.002 0.000 0.300 3 F C 1.780 177.561 175.800 -0.031 0.000 1.092 3 F CA 1.504 59.462 58.000 -0.070 0.000 1.245 3 F CB -0.150 38.802 39.000 -0.079 0.000 0.995 3 F HN 0.537 nan 8.300 nan 0.000 0.481 4 L N 0.464 121.778 121.223 0.151 0.000 2.051 4 L HA -0.262 4.078 4.340 0.001 0.000 0.214 4 L C 2.245 179.191 176.870 0.127 0.000 1.076 4 L CA 2.648 57.576 54.840 0.146 0.000 0.758 4 L CB -1.405 40.766 42.059 0.187 0.000 0.890 4 L HN 0.236 nan 8.230 nan 0.000 0.433 5 T N -1.265 113.335 114.554 0.077 0.000 2.803 5 T HA -0.199 4.151 4.350 0.001 0.000 0.269 5 T C 1.760 176.501 174.700 0.067 0.000 1.052 5 T CA 1.771 63.941 62.100 0.118 0.000 1.136 5 T CB -0.814 68.090 68.868 0.061 0.000 0.864 5 T HN 0.730 nan 8.240 nan 0.000 0.467 6 T N 0.719 115.167 114.554 -0.176 0.000 2.929 6 T HA -0.112 4.238 4.350 0.001 0.000 0.271 6 T C 1.693 176.325 174.700 -0.113 0.000 1.085 6 T CA 1.064 63.015 62.100 -0.250 0.000 1.125 6 T CB -0.494 67.857 68.868 -0.862 0.000 0.874 6 T HN 0.384 nan 8.240 nan 0.000 0.494 7 N N -0.421 118.199 118.700 -0.134 0.000 2.515 7 N HA 0.052 4.793 4.740 0.001 0.000 0.185 7 N C -0.073 175.259 175.510 -0.296 0.000 1.109 7 N CA 0.527 53.483 53.050 -0.157 0.000 0.903 7 N CB 0.035 38.325 38.487 -0.327 0.000 0.969 7 N HN 0.509 nan 8.380 nan 0.000 0.450 8 F N -0.113 119.937 119.950 0.168 0.000 2.798 8 F HA 0.370 4.899 4.527 0.003 0.000 0.328 8 F C 0.059 175.844 175.800 -0.027 0.000 1.098 8 F CA -0.262 57.706 58.000 -0.054 0.000 1.172 8 F CB 0.644 39.534 39.000 -0.183 0.000 1.072 8 F HN -0.170 nan 8.300 nan 0.000 0.555 9 L N 3.156 124.522 121.223 0.239 0.000 2.265 9 L HA 0.390 4.731 4.340 0.001 0.000 0.289 9 L C -0.158 176.839 176.870 0.213 0.000 1.033 9 L CA -0.434 54.495 54.840 0.147 0.000 0.814 9 L CB 1.120 43.245 42.059 0.110 0.000 1.203 9 L HN 0.116 nan 8.230 nan 0.000 0.423 10 K N 2.487 122.935 120.400 0.080 0.000 2.295 10 K HA 0.404 4.724 4.320 0.001 0.000 0.239 10 K C -0.498 176.068 176.600 -0.057 0.000 0.991 10 K CA -0.846 55.499 56.287 0.097 0.000 0.845 10 K CB 1.754 34.295 32.500 0.068 0.000 1.197 10 K HN 0.421 nan 8.250 nan 0.000 0.441 11 C N 2.340 121.628 119.300 -0.020 0.000 2.563 11 C HA -0.005 4.456 4.460 0.001 0.000 0.411 11 C C 1.803 176.765 174.990 -0.046 0.000 1.386 11 C CA 0.578 59.581 59.018 -0.025 0.000 1.703 11 C CB -0.707 27.093 27.740 0.099 0.000 2.596 11 C HN 0.947 nan 8.230 nan 0.000 0.605 12 S N 3.655 119.316 115.700 -0.065 0.000 2.558 12 S HA 0.039 4.509 4.470 0.001 0.000 0.217 12 S C 0.254 174.843 174.600 -0.018 0.000 0.975 12 S CA 0.032 58.200 58.200 -0.053 0.000 0.912 12 S CB -0.381 62.784 63.200 -0.057 0.000 0.776 12 S HN 0.683 nan 8.310 nan 0.000 0.526 13 V N 3.407 123.315 119.914 -0.009 0.000 2.446 13 V HA 0.141 4.262 4.120 0.001 0.000 0.276 13 V C 0.980 177.079 176.094 0.007 0.000 1.030 13 V CA -0.325 61.971 62.300 -0.006 0.000 1.033 13 V CB 0.499 32.322 31.823 0.000 0.000 0.993 13 V HN 0.343 nan 8.190 nan 0.000 0.477 14 K N 4.581 124.985 120.400 0.006 0.000 2.152 14 K HA -0.124 4.197 4.320 0.001 0.000 0.206 14 K C 2.074 178.681 176.600 0.012 0.000 1.048 14 K CA 1.488 57.779 56.287 0.007 0.000 0.933 14 K CB -0.605 31.899 32.500 0.007 0.000 0.721 14 K HN 0.724 nan 8.250 nan 0.000 0.447 15 A N 0.406 123.234 122.820 0.015 0.000 2.070 15 A HA -0.171 4.149 4.320 0.001 0.000 0.220 15 A C 2.035 179.631 177.584 0.019 0.000 1.159 15 A CA 1.476 53.523 52.037 0.016 0.000 0.656 15 A CB -1.010 18.001 19.000 0.018 0.000 0.800 15 A HN 0.471 nan 8.150 nan 0.000 0.453 16 C N -0.513 118.800 119.300 0.023 0.000 2.539 16 C HA 0.022 4.482 4.460 0.001 0.000 0.268 16 C C 1.950 176.957 174.990 0.028 0.000 1.395 16 C CA 0.352 59.387 59.018 0.029 0.000 1.757 16 C CB -1.098 26.666 27.740 0.039 0.000 1.851 16 C HN 0.579 nan 8.230 nan 0.000 0.545 17 D N 1.302 121.714 120.400 0.020 0.000 2.190 17 D HA -0.133 4.508 4.640 0.001 0.000 0.200 17 D C 2.175 178.486 176.300 0.018 0.000 0.992 17 D CA 2.140 56.150 54.000 0.016 0.000 0.854 17 D CB -0.372 40.433 40.800 0.009 0.000 0.936 17 D HN 0.605 nan 8.370 nan 0.000 0.462 18 T N -2.946 111.619 114.554 0.018 0.000 3.100 18 T HA 0.069 4.420 4.350 0.001 0.000 0.253 18 T C 1.031 175.743 174.700 0.021 0.000 1.118 18 T CA -0.201 61.910 62.100 0.017 0.000 1.058 18 T CB 0.205 69.081 68.868 0.014 0.000 0.953 18 T HN -0.079 nan 8.240 nan 0.000 0.515 19 S N 1.229 116.945 115.700 0.026 0.000 2.565 19 S HA 0.251 4.722 4.470 0.001 0.000 0.274 19 S C 1.027 175.650 174.600 0.038 0.000 1.309 19 S CA -0.802 57.415 58.200 0.029 0.000 1.043 19 S CB 0.380 63.597 63.200 0.029 0.000 0.939 19 S HN 0.245 nan 8.310 nan 0.000 0.504 20 N N 2.947 121.668 118.700 0.034 0.000 2.550 20 N HA -0.005 4.735 4.740 0.001 0.000 0.186 20 N C -0.021 175.517 175.510 0.046 0.000 1.110 20 N CA 0.559 53.634 53.050 0.042 0.000 0.912 20 N CB 0.000 38.504 38.487 0.028 0.000 0.968 20 N HN 0.590 nan 8.380 nan 0.000 0.448 21 D N -0.484 119.937 120.400 0.036 0.000 2.368 21 D HA 0.017 4.658 4.640 0.001 0.000 0.218 21 D C 0.927 177.250 176.300 0.039 0.000 1.112 21 D CA -0.010 54.004 54.000 0.023 0.000 0.834 21 D CB -0.401 40.404 40.800 0.009 0.000 0.953 21 D HN 0.583 nan 8.370 nan 0.000 0.505 22 N N -0.109 118.636 118.700 0.074 0.000 2.461 22 N HA -0.061 4.680 4.740 0.001 0.000 0.188 22 N C -0.095 175.517 175.510 0.169 0.000 1.134 22 N CA -0.084 53.024 53.050 0.096 0.000 0.878 22 N CB 0.250 38.787 38.487 0.083 0.000 0.972 22 N HN -0.003 nan 8.380 nan 0.000 0.456 23 F N 0.718 120.656 119.950 -0.020 0.000 2.654 23 F HA 0.451 4.977 4.527 -0.003 0.000 0.314 23 F C -2.831 172.947 175.800 -0.036 0.000 1.116 23 F CA -1.812 56.172 58.000 -0.027 0.000 1.017 23 F CB 1.380 40.365 39.000 -0.024 0.000 1.285 23 F HN -0.138 nan 8.300 nan 0.000 0.448 24 P HA 0.364 nan 4.420 nan 0.000 0.277 24 P C -0.662 176.470 177.300 -0.280 0.000 1.271 24 P CA -0.395 62.124 63.100 -0.968 0.000 0.795 24 P CB 1.231 32.419 31.700 -0.853 0.000 1.101 25 L N -0.166 120.987 121.223 -0.116 0.000 2.466 25 L HA 0.209 4.549 4.340 0.001 0.000 0.257 25 L C 1.128 177.872 176.870 -0.210 0.000 1.189 25 L CA -0.287 54.440 54.840 -0.188 0.000 0.813 25 L CB -0.057 41.789 42.059 -0.355 0.000 1.118 25 L HN 0.432 nan 8.230 nan 0.000 0.471 26 Q N 1.157 120.820 119.800 -0.229 0.000 2.390 26 Q HA 0.239 4.580 4.340 0.001 0.000 0.249 26 Q C -1.587 174.289 176.000 -0.207 0.000 0.996 26 Q CA -0.466 55.261 55.803 -0.127 0.000 0.899 26 Q CB 0.525 29.215 28.738 -0.081 0.000 1.216 26 Q HN 0.381 nan 8.270 nan 0.000 0.465 27 Y N 2.124 122.395 120.300 -0.050 0.000 2.335 27 Y HA 0.063 4.615 4.550 0.004 0.000 0.331 27 Y C 0.391 176.282 175.900 -0.015 0.000 1.094 27 Y CA -0.415 57.667 58.100 -0.029 0.000 1.253 27 Y CB 0.833 39.276 38.460 -0.029 0.000 1.203 27 Y HN 0.577 nan 8.280 nan 0.000 0.508 28 D N 2.997 123.446 120.400 0.081 0.000 2.422 28 D HA 0.091 4.731 4.640 0.001 0.000 0.227 28 D C 1.131 177.484 176.300 0.088 0.000 1.190 28 D CA 0.071 54.106 54.000 0.059 0.000 0.905 28 D CB 0.931 41.746 40.800 0.024 0.000 1.034 28 D HN 0.877 nan 8.370 nan 0.000 0.507 29 G N 2.210 111.060 108.800 0.084 0.000 2.470 29 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 29 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 29 G C 1.511 176.445 174.900 0.056 0.000 1.121 29 G CA 0.961 46.106 45.100 0.075 0.000 0.766 29 G HN 0.538 nan 8.290 nan 0.000 0.553 30 S N 0.184 115.911 115.700 0.046 0.000 2.423 30 S HA 0.012 4.482 4.470 0.001 0.000 0.231 30 S C 1.981 176.609 174.600 0.045 0.000 1.014 30 S CA 1.325 59.548 58.200 0.038 0.000 0.965 30 S CB -0.092 63.126 63.200 0.029 0.000 0.785 30 S HN 0.441 nan 8.310 nan 0.000 0.495 31 K N -0.311 120.123 120.400 0.058 0.000 2.354 31 K HA 0.279 4.599 4.320 0.001 0.000 0.194 31 K C -0.194 176.455 176.600 0.082 0.000 1.045 31 K CA -0.052 56.276 56.287 0.069 0.000 1.026 31 K CB 0.270 32.816 32.500 0.078 0.000 0.866 31 K HN 0.303 nan 8.250 nan 0.000 0.530 32 C N 3.024 122.378 119.300 0.090 0.000 2.464 32 C HA 0.202 4.663 4.460 0.001 0.000 0.370 32 C C 0.157 175.192 174.990 0.076 0.000 1.267 32 C CA -0.731 58.348 59.018 0.101 0.000 1.781 32 C CB -0.501 27.316 27.740 0.127 0.000 2.431 32 C HN 0.362 nan 8.230 nan 0.000 0.556 33 Q N 3.254 123.097 119.800 0.071 0.000 2.303 33 Q HA 0.550 4.891 4.340 0.001 0.000 0.257 33 Q C -0.716 175.317 176.000 0.054 0.000 0.941 33 Q CA -0.021 55.815 55.803 0.055 0.000 0.931 33 Q CB 1.125 29.892 28.738 0.049 0.000 1.215 33 Q HN 0.666 nan 8.270 nan 0.000 0.437 34 L N 2.868 124.117 121.223 0.044 0.000 2.334 34 L HA 0.701 5.041 4.340 0.001 0.000 0.275 34 L C -0.064 176.825 176.870 0.032 0.000 1.036 34 L CA -1.141 53.723 54.840 0.040 0.000 0.807 34 L CB 1.304 43.382 42.059 0.031 0.000 1.231 34 L HN 0.385 nan 8.230 nan 0.000 0.438 35 V N -0.622 119.312 119.914 0.032 0.000 2.925 35 V HA 0.522 4.643 4.120 0.001 0.000 0.311 35 V C -0.937 175.170 176.094 0.023 0.000 1.104 35 V CA -0.835 61.481 62.300 0.027 0.000 0.954 35 V CB 2.117 33.958 31.823 0.030 0.000 1.022 35 V HN 0.702 nan 8.190 nan 0.000 0.427 36 Q N 2.179 121.990 119.800 0.018 0.000 2.290 36 Q HA 0.454 4.794 4.340 0.001 0.000 0.259 36 Q C -1.262 174.751 176.000 0.022 0.000 0.941 36 Q CA -0.132 55.680 55.803 0.015 0.000 0.912 36 Q CB 2.042 30.787 28.738 0.011 0.000 1.244 36 Q HN 0.939 nan 8.270 nan 0.000 0.441 37 D N 2.200 122.615 120.400 0.024 0.000 2.473 37 D HA 0.122 4.762 4.640 0.001 0.000 0.226 37 D C 0.060 176.386 176.300 0.043 0.000 1.089 37 D CA -0.209 53.811 54.000 0.032 0.000 0.883 37 D CB 0.606 41.427 40.800 0.034 0.000 1.029 37 D HN 0.398 nan 8.370 nan 0.000 0.517 38 E N 0.783 121.012 120.200 0.049 0.000 2.489 38 E HA -0.052 4.298 4.350 0.001 0.000 0.193 38 E C 1.552 178.204 176.600 0.087 0.000 1.057 38 E CA 0.099 56.541 56.400 0.070 0.000 0.866 38 E CB 0.315 30.047 29.700 0.053 0.000 0.916 38 E HN 0.406 nan 8.360 nan 0.000 0.500 39 S N 0.391 116.134 115.700 0.072 0.000 2.522 39 S HA 0.016 4.486 4.470 0.001 0.000 0.227 39 S C 0.853 175.509 174.600 0.093 0.000 0.986 39 S CA -0.152 58.090 58.200 0.070 0.000 0.929 39 S CB -0.293 62.936 63.200 0.048 0.000 0.769 39 S HN 0.082 nan 8.310 nan 0.000 0.529 40 I N 2.488 123.135 120.570 0.127 0.000 2.436 40 I HA 0.189 4.360 4.170 0.001 0.000 0.289 40 I C 0.503 176.796 176.117 0.293 0.000 1.083 40 I CA -0.118 61.288 61.300 0.178 0.000 1.372 40 I CB 0.526 38.617 38.000 0.152 0.000 1.408 40 I HN 0.221 nan 8.210 nan 0.000 0.516 41 E N 5.307 125.627 120.200 0.201 0.000 2.338 41 E HA 0.114 4.464 4.350 0.001 0.000 0.272 41 E C -0.684 175.991 176.600 0.126 0.000 1.029 41 E CA -0.553 55.934 56.400 0.145 0.000 0.872 41 E CB 0.721 30.457 29.700 0.059 0.000 1.015 41 E HN 0.350 nan 8.360 nan 0.000 0.417 42 F N 5.011 124.820 119.950 -0.236 0.000 2.506 42 F HA 0.180 4.707 4.527 0.000 0.000 0.371 42 F C -0.284 175.418 175.800 -0.163 0.000 1.078 42 F CA -0.181 57.523 58.000 -0.494 0.000 1.195 42 F CB 0.340 39.033 39.000 -0.511 0.000 1.099 42 F HN 0.285 nan 8.300 nan 0.000 0.548 43 N N 8.848 127.187 118.700 -0.602 0.000 2.576 43 N HA 0.308 5.048 4.740 0.001 0.000 0.269 43 N C -2.189 172.960 175.510 -0.602 0.000 1.058 43 N CA -2.231 50.545 53.050 -0.457 0.000 0.860 43 N CB 1.882 40.289 38.487 -0.133 0.000 1.249 43 N HN 0.243 nan 8.380 nan 0.000 0.525 44 P HA -0.124 nan 4.420 nan 0.000 0.216 44 P C 0.718 177.851 177.300 -0.278 0.000 1.150 44 P CA 1.221 63.982 63.100 -0.565 0.000 0.837 44 P CB 0.773 32.257 31.700 -0.359 0.000 0.786 45 E N -1.103 118.993 120.200 -0.172 0.000 2.051 45 E HA -0.177 4.174 4.350 0.001 0.000 0.192 45 E C 1.975 178.571 176.600 -0.008 0.000 0.991 45 E CA 0.888 57.242 56.400 -0.076 0.000 0.799 45 E CB -0.581 29.095 29.700 -0.039 0.000 0.748 45 E HN 0.158 nan 8.360 nan 0.000 0.449 46 F N 1.440 121.304 119.950 -0.144 0.000 2.102 46 F HA -0.177 4.351 4.527 0.001 0.000 0.298 46 F C 2.122 177.879 175.800 -0.071 0.000 1.105 46 F CA 0.920 58.866 58.000 -0.090 0.000 1.239 46 F CB -0.339 38.613 39.000 -0.080 0.000 0.991 46 F HN -0.024 nan 8.300 nan 0.000 0.474 47 L N 0.135 121.280 121.223 -0.130 0.000 2.083 47 L HA -0.160 4.180 4.340 0.001 0.000 0.209 47 L C 2.168 178.935 176.870 -0.173 0.000 1.083 47 L CA 1.648 56.387 54.840 -0.169 0.000 0.752 47 L CB -0.882 41.127 42.059 -0.084 0.000 0.899 47 L HN 0.220 nan 8.230 nan 0.000 0.433 48 L N -0.688 120.418 121.223 -0.195 0.000 2.046 48 L HA -0.220 4.120 4.340 0.001 0.000 0.208 48 L C 2.291 179.106 176.870 -0.092 0.000 1.077 48 L CA 1.059 55.788 54.840 -0.184 0.000 0.747 48 L CB -0.717 41.222 42.059 -0.201 0.000 0.896 48 L HN 0.348 nan 8.230 nan 0.000 0.432 49 N N 0.283 118.922 118.700 -0.102 0.000 2.120 49 N HA -0.163 4.577 4.740 0.001 0.000 0.188 49 N C 1.871 177.328 175.510 -0.088 0.000 1.024 49 N CA 1.431 54.435 53.050 -0.077 0.000 0.852 49 N CB -0.266 38.177 38.487 -0.074 0.000 1.003 49 N HN 0.305 nan 8.380 nan 0.000 0.424 50 I N 0.328 120.787 120.570 -0.185 0.000 2.142 50 I HA -0.218 3.953 4.170 0.001 0.000 0.240 50 I C 2.026 178.173 176.117 0.049 0.000 1.078 50 I CA 0.802 62.025 61.300 -0.127 0.000 1.343 50 I CB -0.301 37.549 38.000 -0.250 0.000 1.046 50 I HN -0.085 nan 8.210 nan 0.000 0.405 51 V N 0.676 120.626 119.914 0.061 0.000 2.392 51 V HA -0.329 3.792 4.120 0.001 0.000 0.249 51 V C 2.116 178.304 176.094 0.156 0.000 1.059 51 V CA 2.258 64.655 62.300 0.161 0.000 1.051 51 V CB -0.722 31.210 31.823 0.182 0.000 0.658 51 V HN 0.456 nan 8.190 nan 0.000 0.455 52 D N -0.284 120.179 120.400 0.105 0.000 2.218 52 D HA -0.187 4.453 4.640 0.001 0.000 0.204 52 D C 2.339 178.718 176.300 0.130 0.000 0.976 52 D CA 1.113 55.174 54.000 0.100 0.000 0.853 52 D CB -0.071 40.769 40.800 0.068 0.000 0.939 52 D HN 0.299 nan 8.370 nan 0.000 0.481 53 R N -0.223 120.372 120.500 0.159 0.000 2.173 53 R HA 0.075 4.415 4.340 0.001 0.000 0.208 53 R C 0.368 176.886 176.300 0.363 0.000 1.035 53 R CA 0.279 56.517 56.100 0.230 0.000 1.004 53 R CB 0.164 30.585 30.300 0.202 0.000 0.917 53 R HN 0.128 nan 8.270 nan 0.000 0.462 54 V N 0.104 120.217 119.914 0.332 0.000 2.811 54 V HA 0.121 4.242 4.120 0.001 0.000 0.302 54 V C -0.324 175.899 176.094 0.215 0.000 1.063 54 V CA -0.662 61.819 62.300 0.301 0.000 1.088 54 V CB 1.304 33.308 31.823 0.303 0.000 0.982 54 V HN 0.111 nan 8.190 nan 0.000 0.485 55 D N 4.322 124.739 120.400 0.030 0.000 2.352 55 D HA 0.104 4.744 4.640 0.001 0.000 0.245 55 D C 0.644 176.997 176.300 0.088 0.000 1.224 55 D CA -0.244 53.720 54.000 -0.060 0.000 0.879 55 D CB 0.391 41.009 40.800 -0.304 0.000 1.057 55 D HN 0.791 nan 8.370 nan 0.000 0.491 56 W N 4.512 125.799 121.300 -0.023 0.000 2.355 56 W HA -0.111 4.551 4.660 0.003 0.000 0.309 56 W C -1.144 175.368 176.519 -0.011 0.000 1.206 56 W CA 0.602 57.949 57.345 0.003 0.000 1.284 56 W CB -0.937 28.529 29.460 0.010 0.000 1.145 56 W HN 0.524 nan 8.180 nan 0.000 0.502 57 P HA -0.196 nan 4.420 nan 0.000 0.216 57 P C 1.532 178.713 177.300 -0.198 0.000 1.150 57 P CA 3.151 66.194 63.100 -0.094 0.000 0.843 57 P CB -0.470 31.214 31.700 -0.026 0.000 0.787 58 A N -0.926 121.773 122.820 -0.202 0.000 1.968 58 A HA -0.111 4.210 4.320 0.001 0.000 0.217 58 A C 2.302 179.714 177.584 -0.286 0.000 1.169 58 A CA 1.337 53.192 52.037 -0.302 0.000 0.638 58 A CB -1.591 17.168 19.000 -0.401 0.000 0.812 58 A HN 0.009 nan 8.150 nan 0.000 0.446 59 V N 0.291 120.031 119.914 -0.290 0.000 2.287 59 V HA -0.291 3.829 4.120 0.001 0.000 0.248 59 V C 2.575 178.494 176.094 -0.292 0.000 1.053 59 V CA 2.127 64.263 62.300 -0.273 0.000 1.027 59 V CB -0.755 30.764 31.823 -0.508 0.000 0.646 59 V HN 0.589 nan 8.190 nan 0.000 0.447 60 L N -0.626 120.311 121.223 -0.478 0.000 2.046 60 L HA -0.167 4.174 4.340 0.001 0.000 0.208 60 L C 2.621 179.385 176.870 -0.178 0.000 1.077 60 L CA 1.941 56.571 54.840 -0.350 0.000 0.747 60 L CB -0.963 40.894 42.059 -0.337 0.000 0.896 60 L HN 0.357 nan 8.230 nan 0.000 0.432 61 T N -0.557 113.895 114.554 -0.169 0.000 2.708 61 T HA -0.142 4.208 4.350 0.001 0.000 0.266 61 T C 1.978 176.635 174.700 -0.072 0.000 1.037 61 T CA 1.405 63.435 62.100 -0.117 0.000 1.146 61 T CB -0.168 68.612 68.868 -0.147 0.000 0.865 61 T HN 0.055 nan 8.240 nan 0.000 0.435 62 V N 1.685 121.547 119.914 -0.088 0.000 2.358 62 V HA -0.097 4.024 4.120 0.001 0.000 0.246 62 V C 2.891 179.055 176.094 0.117 0.000 1.047 62 V CA 1.473 63.737 62.300 -0.061 0.000 1.035 62 V CB -1.254 30.363 31.823 -0.343 0.000 0.658 62 V HN 0.508 nan 8.190 nan 0.000 0.452 63 A N 0.361 123.305 122.820 0.207 0.000 1.883 63 A HA -0.200 4.120 4.320 0.001 0.000 0.217 63 A C 2.449 180.026 177.584 -0.013 0.000 1.186 63 A CA 2.396 54.467 52.037 0.056 0.000 0.624 63 A CB -0.889 18.034 19.000 -0.129 0.000 0.822 63 A HN 0.579 nan 8.150 nan 0.000 0.444 64 A N -0.350 122.456 122.820 -0.025 0.000 1.902 64 A HA -0.194 4.127 4.320 0.001 0.000 0.217 64 A C 1.887 179.471 177.584 -0.000 0.000 1.181 64 A CA 1.743 53.766 52.037 -0.024 0.000 0.623 64 A CB -0.632 18.349 19.000 -0.031 0.000 0.818 64 A HN 0.644 nan 8.150 nan 0.000 0.443 65 E N -0.292 119.918 120.200 0.018 0.000 2.130 65 E HA -0.161 4.189 4.350 0.001 0.000 0.196 65 E C 1.317 177.946 176.600 0.050 0.000 0.998 65 E CA 1.227 57.653 56.400 0.043 0.000 0.806 65 E CB -0.256 29.493 29.700 0.082 0.000 0.738 65 E HN 0.626 nan 8.360 nan 0.000 0.459 66 L N -0.621 120.632 121.223 0.050 0.000 2.629 66 L HA 0.210 4.551 4.340 0.001 0.000 0.230 66 L C 1.106 177.980 176.870 0.007 0.000 1.151 66 L CA 0.238 55.105 54.840 0.044 0.000 0.924 66 L CB 0.195 42.298 42.059 0.073 0.000 1.137 66 L HN 0.302 nan 8.230 nan 0.000 0.457 67 G N 0.557 109.354 108.800 -0.004 0.000 2.141 67 G HA2 -0.271 3.689 3.960 0.001 0.000 0.242 67 G HA3 -0.271 3.689 3.960 0.001 0.000 0.242 67 G C 0.007 174.885 174.900 -0.038 0.000 0.982 67 G CA -0.171 44.919 45.100 -0.016 0.000 0.662 67 G HN 0.375 nan 8.290 nan 0.000 0.527 68 N N 0.725 119.388 118.700 -0.061 0.000 2.469 68 N HA 0.347 5.088 4.740 0.001 0.000 0.253 68 N C 0.282 175.751 175.510 -0.068 0.000 0.970 68 N CA -0.558 52.441 53.050 -0.084 0.000 0.940 68 N CB 0.362 38.757 38.487 -0.154 0.000 1.128 68 N HN 0.180 nan 8.380 nan 0.000 0.503 69 N N 1.947 120.619 118.700 -0.045 0.000 2.282 69 N HA 0.133 4.873 4.740 0.001 0.000 0.240 69 N C -0.033 175.466 175.510 -0.019 0.000 1.182 69 N CA -0.033 52.998 53.050 -0.032 0.000 0.874 69 N CB 1.046 39.520 38.487 -0.021 0.000 1.126 69 N HN 0.517 nan 8.380 nan 0.000 0.516 70 A N 0.326 123.133 122.820 -0.021 0.000 2.465 70 A HA 0.328 4.648 4.320 0.001 0.000 0.255 70 A C 0.590 178.189 177.584 0.026 0.000 1.274 70 A CA -0.183 51.854 52.037 -0.000 0.000 0.920 70 A CB 0.145 19.141 19.000 -0.006 0.000 1.033 70 A HN 0.106 nan 8.150 nan 0.000 0.516 71 L N 1.652 122.894 121.223 0.032 0.000 2.375 71 L HA 0.359 4.700 4.340 0.001 0.000 0.271 71 L C -1.905 175.065 176.870 0.168 0.000 1.107 71 L CA -1.996 52.910 54.840 0.111 0.000 0.806 71 L CB 0.833 42.928 42.059 0.060 0.000 1.146 71 L HN 0.157 nan 8.230 nan 0.000 0.447 72 P HA 0.168 nan 4.420 nan 0.000 0.275 72 P C -2.315 175.190 177.300 0.342 0.000 1.228 72 P CA -1.480 61.743 63.100 0.206 0.000 0.786 72 P CB 0.505 32.275 31.700 0.117 0.000 0.927 73 P HA -0.047 nan 4.420 nan 0.000 0.225 73 P C 0.190 177.678 177.300 0.314 0.000 1.148 73 P CA 1.107 64.357 63.100 0.250 0.000 0.779 73 P CB 0.192 31.964 31.700 0.120 0.000 0.780 74 T N 0.667 115.299 114.554 0.131 0.000 2.823 74 T HA 0.204 4.554 4.350 0.001 0.000 0.279 74 T C -0.146 174.201 174.700 -0.588 0.000 0.998 74 T CA -0.675 61.356 62.100 -0.114 0.000 0.994 74 T CB 1.683 70.485 68.868 -0.111 0.000 0.960 74 T HN -0.093 nan 8.240 nan 0.000 0.448 75 K N 3.824 123.543 120.400 -1.136 0.000 2.491 75 K HA 0.059 4.379 4.320 0.001 0.000 0.279 75 K C -2.264 173.831 176.600 -0.843 0.000 1.026 75 K CA -1.048 54.261 56.287 -1.630 0.000 1.070 75 K CB 0.088 31.999 32.500 -0.982 0.000 0.887 75 K HN 0.215 nan 8.250 nan 0.000 0.481 76 P HA -0.066 nan 4.420 nan 0.000 0.264 76 P C -1.031 175.852 177.300 -0.695 0.000 1.183 76 P CA 0.104 62.828 63.100 -0.626 0.000 0.763 76 P CB 0.724 32.099 31.700 -0.541 0.000 0.807 77 S N 2.314 117.607 115.700 -0.677 0.000 2.549 77 S HA 0.776 5.246 4.470 0.001 0.000 0.297 77 S C -0.798 173.391 174.600 -0.685 0.000 1.115 77 S CA -0.560 57.343 58.200 -0.494 0.000 1.059 77 S CB 0.643 63.689 63.200 -0.257 0.000 1.046 77 S HN 0.173 nan 8.310 nan 0.000 0.506 78 F N 0.757 120.679 119.950 -0.047 0.000 2.603 78 F HA 0.652 5.179 4.527 -0.000 0.000 0.317 78 F C -1.994 173.795 175.800 -0.018 0.000 1.066 78 F CA -1.854 56.130 58.000 -0.026 0.000 0.941 78 F CB 0.996 39.986 39.000 -0.016 0.000 1.291 78 F HN 0.479 nan 8.300 nan 0.000 0.472 79 P HA 0.207 nan 4.420 nan 0.000 0.274 79 P C 0.040 177.394 177.300 0.090 0.000 1.260 79 P CA -0.268 62.894 63.100 0.103 0.000 0.793 79 P CB 0.812 32.560 31.700 0.081 0.000 1.048 80 S N -1.375 114.358 115.700 0.054 0.000 2.522 80 S HA 0.032 4.503 4.470 0.001 0.000 0.227 80 S C 1.049 175.664 174.600 0.026 0.000 0.986 80 S CA 0.512 58.735 58.200 0.038 0.000 0.929 80 S CB -0.285 62.931 63.200 0.027 0.000 0.769 80 S HN 0.755 nan 8.310 nan 0.000 0.529 81 S N -0.278 115.437 115.700 0.026 0.000 2.570 81 S HA 0.498 4.969 4.470 0.001 0.000 0.286 81 S C 0.636 175.242 174.600 0.011 0.000 1.099 81 S CA -0.886 57.322 58.200 0.013 0.000 0.913 81 S CB 1.146 64.353 63.200 0.012 0.000 1.085 81 S HN 0.190 nan 8.310 nan 0.000 0.480 82 I N 2.338 122.906 120.570 -0.004 0.000 2.286 82 I HA -0.208 3.963 4.170 0.001 0.000 0.248 82 I C 2.223 178.346 176.117 0.010 0.000 1.115 82 I CA 1.601 62.896 61.300 -0.008 0.000 1.392 82 I CB -0.222 37.764 38.000 -0.024 0.000 1.065 82 I HN 0.867 nan 8.210 nan 0.000 0.418 83 Q N 0.532 120.339 119.800 0.011 0.000 2.181 83 Q HA -0.254 4.086 4.340 0.001 0.000 0.205 83 Q C 1.606 177.620 176.000 0.023 0.000 0.980 83 Q CA 1.920 57.732 55.803 0.015 0.000 0.862 83 Q CB -0.135 28.610 28.738 0.012 0.000 0.905 83 Q HN 0.664 nan 8.270 nan 0.000 0.429 84 E N 0.159 120.376 120.200 0.029 0.000 2.478 84 E HA 0.055 4.406 4.350 0.001 0.000 0.194 84 E C -0.155 176.476 176.600 0.052 0.000 1.045 84 E CA -0.191 56.231 56.400 0.036 0.000 0.868 84 E CB 0.207 29.928 29.700 0.036 0.000 0.885 84 E HN 0.265 nan 8.360 nan 0.000 0.505 85 L N 2.544 123.802 121.223 0.059 0.000 2.453 85 L HA 0.050 4.390 4.340 0.001 0.000 0.272 85 L C 1.012 177.926 176.870 0.074 0.000 1.182 85 L CA -0.233 54.658 54.840 0.087 0.000 0.858 85 L CB 0.325 42.430 42.059 0.077 0.000 1.120 85 L HN 0.116 nan 8.230 nan 0.000 0.474 86 T N -2.078 112.527 114.554 0.084 0.000 2.816 86 T HA 0.097 4.447 4.350 0.001 0.000 0.282 86 T C 0.832 175.572 174.700 0.066 0.000 0.993 86 T CA -0.859 61.279 62.100 0.063 0.000 0.994 86 T CB 1.081 69.980 68.868 0.051 0.000 1.025 86 T HN 0.516 nan 8.240 nan 0.000 0.529 87 D N 0.467 120.895 120.400 0.047 0.000 2.149 87 D HA -0.109 4.532 4.640 0.001 0.000 0.198 87 D C 1.540 177.870 176.300 0.049 0.000 0.990 87 D CA 1.239 55.264 54.000 0.041 0.000 0.839 87 D CB -0.167 40.648 40.800 0.025 0.000 0.948 87 D HN 0.578 nan 8.370 nan 0.000 0.460 88 D N 0.792 121.222 120.400 0.050 0.000 2.117 88 D HA -0.110 4.530 4.640 0.001 0.000 0.198 88 D C 1.594 177.950 176.300 0.094 0.000 0.982 88 D CA 0.706 54.737 54.000 0.052 0.000 0.828 88 D CB -0.242 40.577 40.800 0.032 0.000 0.967 88 D HN 0.140 nan 8.370 nan 0.000 0.464 89 D N 0.063 120.543 120.400 0.132 0.000 2.104 89 D HA -0.137 4.503 4.640 0.001 0.000 0.194 89 D C 2.084 178.541 176.300 0.261 0.000 0.994 89 D CA 0.700 54.862 54.000 0.271 0.000 0.830 89 D CB -0.137 40.850 40.800 0.311 0.000 0.959 89 D HN 0.136 nan 8.370 nan 0.000 0.452 90 M N 0.435 120.129 119.600 0.156 0.000 2.159 90 M HA -0.063 4.417 4.480 0.001 0.000 0.263 90 M C 2.247 178.591 176.300 0.072 0.000 1.063 90 M CA 0.701 56.077 55.300 0.127 0.000 1.110 90 M CB -0.884 31.771 32.600 0.091 0.000 1.374 90 M HN -0.042 nan 8.290 nan 0.000 0.411 91 A N 0.326 123.180 122.820 0.057 0.000 1.898 91 A HA -0.128 4.192 4.320 0.001 0.000 0.216 91 A C 2.187 179.806 177.584 0.059 0.000 1.181 91 A CA 1.256 53.306 52.037 0.021 0.000 0.620 91 A CB -0.765 18.248 19.000 0.021 0.000 0.819 91 A HN 0.454 nan 8.150 nan 0.000 0.442 92 I N -0.370 120.276 120.570 0.127 0.000 2.179 92 I HA -0.279 3.891 4.170 0.001 0.000 0.242 92 I C 2.415 178.669 176.117 0.228 0.000 1.088 92 I CA 1.208 62.618 61.300 0.184 0.000 1.357 92 I CB -0.412 37.728 38.000 0.235 0.000 1.051 92 I HN 0.285 nan 8.210 nan 0.000 0.409 93 L N 0.434 121.805 121.223 0.247 0.000 2.042 93 L HA -0.271 4.070 4.340 0.001 0.000 0.210 93 L C 2.428 179.465 176.870 0.279 0.000 1.076 93 L CA 1.429 56.420 54.840 0.252 0.000 0.749 93 L CB -0.764 41.439 42.059 0.240 0.000 0.893 93 L HN 0.365 nan 8.230 nan 0.000 0.432 94 N N -0.130 118.577 118.700 0.013 0.000 2.120 94 N HA -0.196 4.544 4.740 0.001 0.000 0.188 94 N C 1.422 176.944 175.510 0.019 0.000 1.024 94 N CA 1.594 54.514 53.050 -0.217 0.000 0.852 94 N CB -0.224 38.037 38.487 -0.376 0.000 1.003 94 N HN 0.346 nan 8.380 nan 0.000 0.424 95 D N 1.020 121.452 120.400 0.052 0.000 2.144 95 D HA -0.068 4.573 4.640 0.001 0.000 0.199 95 D C 2.169 178.533 176.300 0.107 0.000 0.984 95 D CA 0.479 54.519 54.000 0.066 0.000 0.834 95 D CB -0.233 40.605 40.800 0.063 0.000 0.955 95 D HN 0.262 nan 8.370 nan 0.000 0.465 96 L N -0.176 121.153 121.223 0.177 0.000 2.141 96 L HA -0.155 4.185 4.340 0.001 0.000 0.209 96 L C 2.388 179.381 176.870 0.205 0.000 1.094 96 L CA 0.829 55.790 54.840 0.202 0.000 0.763 96 L CB -0.418 41.800 42.059 0.264 0.000 0.908 96 L HN 0.115 nan 8.230 nan 0.000 0.437 97 H N 0.078 119.255 119.070 0.179 0.000 2.321 97 H HA -0.159 4.398 4.556 0.001 0.000 0.300 97 H C 2.193 177.596 175.328 0.125 0.000 1.087 97 H CA 2.247 58.421 56.048 0.210 0.000 1.319 97 H CB -0.023 29.958 29.762 0.365 0.000 1.379 97 H HN 0.085 nan 8.280 nan 0.000 0.501 98 T N 0.914 115.523 114.554 0.091 0.000 2.746 98 T HA -0.137 4.213 4.350 0.001 0.000 0.267 98 T C 2.012 176.671 174.700 -0.068 0.000 1.039 98 T CA 1.277 63.373 62.100 -0.007 0.000 1.142 98 T CB -0.415 68.464 68.868 0.019 0.000 0.866 98 T HN 0.201 nan 8.240 nan 0.000 0.444 99 L N 0.663 121.842 121.223 -0.073 0.000 2.005 99 L HA 0.105 4.445 4.340 0.001 0.000 0.207 99 L C 2.123 178.906 176.870 -0.145 0.000 1.072 99 L CA 1.695 56.414 54.840 -0.201 0.000 0.744 99 L CB -0.577 41.330 42.059 -0.253 0.000 0.895 99 L HN 0.225 nan 8.230 nan 0.000 0.433 100 L N -1.748 119.483 121.223 0.012 0.000 2.162 100 L HA -0.072 4.268 4.340 0.001 0.000 0.205 100 L C 2.177 179.121 176.870 0.123 0.000 1.086 100 L CA 0.797 55.745 54.840 0.180 0.000 0.778 100 L CB -0.224 41.954 42.059 0.199 0.000 0.928 100 L HN 0.278 nan 8.230 nan 0.000 0.446 101 L N -1.795 119.420 121.223 -0.014 0.000 2.445 101 L HA 0.058 4.398 4.340 0.001 0.000 0.207 101 L C 2.208 179.025 176.870 -0.089 0.000 1.053 101 L CA 0.315 55.120 54.840 -0.058 0.000 0.841 101 L CB -0.078 41.901 42.059 -0.134 0.000 1.074 101 L HN 0.145 nan 8.230 nan 0.000 0.479 102 Q N -0.414 119.287 119.800 -0.166 0.000 2.389 102 Q HA 0.045 4.385 4.340 0.001 0.000 0.204 102 Q C -0.031 175.956 176.000 -0.022 0.000 0.944 102 Q CA 0.495 56.248 55.803 -0.085 0.000 0.908 102 Q CB 0.390 29.081 28.738 -0.080 0.000 1.002 102 Q HN 0.289 nan 8.270 nan 0.000 0.493 103 T N 0.936 115.483 114.554 -0.013 0.000 2.743 103 T HA 0.344 4.694 4.350 0.001 0.000 0.293 103 T C -0.335 174.405 174.700 0.066 0.000 0.945 103 T CA -0.173 61.934 62.100 0.013 0.000 1.030 103 T CB 1.414 70.263 68.868 -0.032 0.000 0.912 103 T HN -0.117 nan 8.240 nan 0.000 0.483 104 S N 2.407 118.141 115.700 0.057 0.000 2.536 104 S HA 0.565 5.036 4.470 0.001 0.000 0.298 104 S C -0.011 174.629 174.600 0.067 0.000 1.083 104 S CA -0.771 57.470 58.200 0.067 0.000 0.995 104 S CB 0.983 64.215 63.200 0.054 0.000 1.058 104 S HN 0.573 nan 8.310 nan 0.000 0.488 105 I N 2.767 123.380 120.570 0.071 0.000 2.322 105 I HA 0.240 4.411 4.170 0.001 0.000 0.292 105 I C 1.159 177.321 176.117 0.075 0.000 1.060 105 I CA -0.318 61.028 61.300 0.076 0.000 1.309 105 I CB 1.044 39.097 38.000 0.088 0.000 1.415 105 I HN 0.828 nan 8.210 nan 0.000 0.492 106 A N 4.973 127.834 122.820 0.068 0.000 1.935 106 A HA 0.084 4.404 4.320 0.001 0.000 0.214 106 A C 0.760 178.388 177.584 0.073 0.000 1.178 106 A CA 1.089 53.164 52.037 0.063 0.000 0.640 106 A CB 0.084 19.115 19.000 0.051 0.000 0.825 106 A HN 0.677 nan 8.150 nan 0.000 0.447 107 E N -2.897 117.352 120.200 0.082 0.000 2.343 107 E HA 0.560 4.911 4.350 0.001 0.000 0.278 107 E C -0.318 176.352 176.600 0.116 0.000 0.910 107 E CA 0.437 56.894 56.400 0.095 0.000 0.757 107 E CB 1.961 31.705 29.700 0.074 0.000 1.218 107 E HN 0.590 nan 8.360 nan 0.000 0.435 108 G N 1.754 110.643 108.800 0.149 0.000 2.321 108 G HA2 0.424 4.385 3.960 0.001 0.000 0.296 108 G HA3 0.424 4.385 3.960 0.001 0.000 0.296 108 G C -1.552 173.459 174.900 0.185 0.000 1.287 108 G CA -0.638 44.559 45.100 0.161 0.000 0.846 108 G HN 0.476 nan 8.290 nan 0.000 0.508 109 E N -0.626 119.644 120.200 0.116 0.000 2.343 109 E HA 0.588 4.939 4.350 0.001 0.000 0.278 109 E C -0.874 175.662 176.600 -0.107 0.000 0.910 109 E CA -0.899 55.490 56.400 -0.019 0.000 0.757 109 E CB 1.779 31.485 29.700 0.010 0.000 1.218 109 E HN 0.862 nan 8.360 nan 0.000 0.435 110 M N 1.851 121.306 119.600 -0.242 0.000 2.465 110 M HA 0.497 4.978 4.480 0.001 0.000 0.284 110 M C -1.936 174.225 176.300 -0.230 0.000 1.212 110 M CA -0.874 54.199 55.300 -0.379 0.000 0.910 110 M CB 1.455 33.483 32.600 -0.954 0.000 1.725 110 M HN 0.471 nan 8.290 nan 0.000 0.477 111 K N 0.870 121.149 120.400 -0.201 0.000 2.395 111 K HA 0.706 5.027 4.320 0.001 0.000 0.247 111 K C -1.079 175.512 176.600 -0.015 0.000 0.973 111 K CA -0.702 55.538 56.287 -0.079 0.000 0.828 111 K CB 2.308 34.741 32.500 -0.113 0.000 1.272 111 K HN 0.841 nan 8.250 nan 0.000 0.439 112 C N 2.890 122.238 119.300 0.081 0.000 2.576 112 C HA 0.265 4.726 4.460 0.001 0.000 0.401 112 C C 1.352 176.353 174.990 0.018 0.000 1.314 112 C CA -0.385 58.683 59.018 0.083 0.000 1.855 112 C CB -0.684 27.150 27.740 0.156 0.000 2.537 112 C HN 1.026 nan 8.230 nan 0.000 0.578 113 R N 3.034 123.532 120.500 -0.003 0.000 2.189 113 R HA -0.095 4.246 4.340 0.001 0.000 0.223 113 R C 1.839 178.139 176.300 -0.001 0.000 1.092 113 R CA 1.657 57.748 56.100 -0.015 0.000 0.989 113 R CB -0.176 30.106 30.300 -0.029 0.000 0.876 113 R HN 0.822 nan 8.270 nan 0.000 0.457 114 N N -0.012 118.697 118.700 0.015 0.000 2.251 114 N HA -0.105 4.635 4.740 0.001 0.000 0.181 114 N C 1.537 177.058 175.510 0.018 0.000 1.019 114 N CA 1.360 54.421 53.050 0.018 0.000 0.862 114 N CB 0.165 38.669 38.487 0.028 0.000 0.992 114 N HN 0.361 nan 8.380 nan 0.000 0.429 115 C N -2.979 116.338 119.300 0.029 0.000 3.559 115 C HA 0.679 5.139 4.460 0.001 0.000 0.314 115 C C 1.539 176.538 174.990 0.015 0.000 1.419 115 C CA 0.252 59.287 59.018 0.029 0.000 1.775 115 C CB -0.096 27.674 27.740 0.049 0.000 2.430 115 C HN 0.446 nan 8.230 nan 0.000 0.686 116 G N 0.693 109.497 108.800 0.006 0.000 2.184 116 G HA2 -0.296 3.665 3.960 0.001 0.000 0.264 116 G HA3 -0.296 3.665 3.960 0.001 0.000 0.264 116 G C -0.056 174.803 174.900 -0.069 0.000 0.975 116 G CA 0.698 45.779 45.100 -0.031 0.000 0.642 116 G HN 1.052 nan 8.290 nan 0.000 0.536 117 H N 0.326 119.306 119.070 -0.150 0.000 3.125 117 H HA 0.375 4.927 4.556 -0.006 0.000 0.310 117 H C 0.902 175.939 175.328 -0.484 0.000 0.980 117 H CA 0.360 56.219 56.048 -0.315 0.000 1.422 117 H CB 0.143 29.683 29.762 -0.370 0.000 1.432 117 H HN 0.318 nan 8.280 nan 0.000 0.577 118 I N 6.736 126.942 120.570 -0.608 0.000 2.315 118 I HA 0.112 4.282 4.170 0.001 0.000 0.291 118 I C -0.566 175.125 176.117 -0.711 0.000 1.006 118 I CA -0.355 60.617 61.300 -0.546 0.000 1.265 118 I CB 0.380 38.117 38.000 -0.439 0.000 1.387 118 I HN 0.548 nan 8.210 nan 0.000 0.475 119 Y N 5.355 125.443 120.300 -0.352 0.000 2.534 119 Y HA 0.572 5.119 4.550 -0.006 0.000 0.329 119 Y C -0.566 174.945 175.900 -0.648 0.000 1.154 119 Y CA -0.604 57.306 58.100 -0.317 0.000 1.192 119 Y CB 1.161 39.549 38.460 -0.120 0.000 1.275 119 Y HN 0.302 nan 8.280 nan 0.000 0.491 120 Y N 0.454 120.875 120.300 0.201 0.000 2.545 120 Y HA 0.633 5.186 4.550 0.006 0.000 0.348 120 Y C -0.831 175.139 175.900 0.115 0.000 1.002 120 Y CA -1.194 56.977 58.100 0.117 0.000 1.039 120 Y CB 1.626 40.132 38.460 0.077 0.000 1.271 120 Y HN 0.284 nan 8.280 nan 0.000 0.467 121 I N 2.661 123.386 120.570 0.259 0.000 2.389 121 I HA 0.397 4.567 4.170 0.001 0.000 0.288 121 I C -0.701 175.511 176.117 0.159 0.000 0.999 121 I CA -0.698 60.712 61.300 0.183 0.000 1.129 121 I CB 1.625 39.722 38.000 0.161 0.000 1.288 121 I HN 0.408 nan 8.210 nan 0.000 0.444 122 K N 5.720 126.193 120.400 0.123 0.000 2.426 122 K HA 0.395 4.715 4.320 0.001 0.000 0.254 122 K C -0.371 176.270 176.600 0.067 0.000 0.936 122 K CA -0.531 55.807 56.287 0.086 0.000 0.801 122 K CB 0.992 33.532 32.500 0.067 0.000 1.139 122 K HN 0.666 nan 8.250 nan 0.000 0.424 123 N N 2.823 121.557 118.700 0.056 0.000 2.716 123 N HA -0.262 4.478 4.740 0.001 0.000 0.250 123 N C 0.479 176.020 175.510 0.052 0.000 1.033 123 N CA 0.876 53.955 53.050 0.047 0.000 0.727 123 N CB -0.946 37.563 38.487 0.038 0.000 0.950 123 N HN 1.064 nan 8.380 nan 0.000 0.541 124 G N -1.428 107.409 108.800 0.062 0.000 2.179 124 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 124 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 124 G C 0.077 175.017 174.900 0.067 0.000 0.977 124 G CA 0.420 45.558 45.100 0.063 0.000 0.641 124 G HN 0.493 nan 8.290 nan 0.000 0.533 125 I N 2.906 123.518 120.570 0.071 0.000 2.355 125 I HA 0.366 4.537 4.170 0.001 0.000 0.288 125 I C -1.922 174.249 176.117 0.090 0.000 0.999 125 I CA -2.534 58.808 61.300 0.070 0.000 1.163 125 I CB 2.136 40.171 38.000 0.059 0.000 1.316 125 I HN -0.108 nan 8.210 nan 0.000 0.454 126 P HA 0.106 nan 4.420 nan 0.000 0.277 126 P C -0.500 176.862 177.300 0.105 0.000 1.240 126 P CA -0.365 62.795 63.100 0.101 0.000 0.798 126 P CB 0.713 32.454 31.700 0.068 0.000 0.979 127 N N 1.627 120.420 118.700 0.154 0.000 2.295 127 N HA 0.097 4.837 4.740 0.001 0.000 0.221 127 N C -0.504 175.102 175.510 0.160 0.000 1.129 127 N CA -0.176 52.977 53.050 0.171 0.000 0.836 127 N CB -0.543 38.087 38.487 0.237 0.000 1.040 127 N HN 0.213 nan 8.380 nan 0.000 0.494 128 L N 0.400 121.658 121.223 0.059 0.000 2.365 128 L HA 0.509 4.849 4.340 0.001 0.000 0.273 128 L C -0.833 176.014 176.870 -0.040 0.000 1.000 128 L CA -1.189 53.616 54.840 -0.058 0.000 0.819 128 L CB 1.584 43.437 42.059 -0.343 0.000 1.284 128 L HN 0.014 nan 8.230 nan 0.000 0.418 129 L N 4.859 126.062 121.223 -0.033 0.000 2.534 129 L HA 0.200 4.540 4.340 0.001 0.000 0.271 129 L C -0.503 176.356 176.870 -0.019 0.000 1.178 129 L CA 0.691 55.522 54.840 -0.014 0.000 0.907 129 L CB -0.043 42.011 42.059 -0.008 0.000 1.164 129 L HN 0.542 nan 8.230 nan 0.000 0.482 130 L N 7.896 129.117 121.223 -0.004 0.000 2.410 130 L HA 0.296 4.636 4.340 0.001 0.000 0.273 130 L C -1.591 175.277 176.870 -0.004 0.000 1.152 130 L CA -1.725 53.114 54.840 -0.001 0.000 0.855 130 L CB 0.157 42.221 42.059 0.008 0.000 1.129 130 L HN 0.596 nan 8.230 nan 0.000 0.463 131 P HA 0.142 nan 4.420 nan 0.000 0.271 131 P C -2.101 175.207 177.300 0.013 0.000 1.218 131 P CA -1.265 61.832 63.100 -0.006 0.000 0.780 131 P CB 0.146 31.815 31.700 -0.051 0.000 0.901 132 P HA -0.058 nan 4.420 nan 0.000 0.229 132 P C -0.017 177.349 177.300 0.110 0.000 1.160 132 P CA 1.118 64.253 63.100 0.058 0.000 0.777 132 P CB -0.085 31.628 31.700 0.021 0.000 0.814 133 H N -3.089 115.910 119.070 -0.117 0.000 3.037 133 H HA 0.615 5.172 4.556 0.002 0.000 0.355 133 H C -1.284 173.876 175.328 -0.280 0.000 1.263 133 H CA -1.338 54.611 56.048 -0.164 0.000 1.129 133 H CB 0.538 30.229 29.762 -0.118 0.000 1.861 133 H HN -0.274 nan 8.280 nan 0.000 0.546 134 L N 2.907 123.803 121.223 -0.546 0.000 2.276 134 L HA 0.650 4.990 4.340 0.001 0.000 0.286 134 L C -0.895 175.477 176.870 -0.830 0.000 1.024 134 L CA -1.002 53.199 54.840 -1.065 0.000 0.826 134 L CB 1.473 42.583 42.059 -1.582 0.000 1.211 134 L HN 0.493 nan 8.230 nan 0.000 0.422 135 V N 2.635 122.188 119.914 -0.601 0.000 3.048 135 V HA 0.527 4.647 4.120 0.001 0.000 0.303 135 V C -1.003 174.985 176.094 -0.177 0.000 1.214 135 V CA -0.443 61.702 62.300 -0.259 0.000 0.984 135 V CB 2.598 34.257 31.823 -0.275 0.000 1.054 135 V HN 0.664 nan 8.190 nan 0.000 0.430 136 H N 0.000 119.136 119.070 0.109 0.000 2.539 136 H HA 0.000 4.556 4.556 0.000 0.000 0.296 136 H CA 0.000 56.051 56.048 0.006 0.000 1.023 136 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496