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 3ewl_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAGXKAADF TYVTVHGDNS RXSRLKAQYT XLFFYDPDCS NCRKFEKLFA DATA SEQUENCE EIPAFVEXVE NGTLRVLAIY PDENREEWAT KAVYXPQGWI VGWNKAGDIR DATA SEQUENCE TRQLYDIRAT PTIYLLDGRK RVILKDTSXE QLIDYLA 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.649 174.600 0.082 0.000 1.055 -2 S CA 0.000 58.106 58.200 -0.157 0.000 1.107 -2 S CB 0.000 63.013 63.200 -0.312 0.000 0.593 -1 N N 1.412 120.140 118.700 0.047 0.000 2.483 -1 N HA 0.557 5.288 4.740 -0.015 0.000 0.269 -1 N C 0.351 175.903 175.510 0.070 0.000 1.209 -1 N CA -0.216 52.875 53.050 0.068 0.000 0.969 -1 N CB 1.113 39.617 38.487 0.028 0.000 1.173 -1 N HN 0.950 nan 8.380 nan 0.000 0.475 0 A N 0.444 123.297 122.820 0.054 0.000 2.540 0 A HA 0.450 4.761 4.320 -0.015 0.000 0.239 0 A C 1.042 178.644 177.584 0.030 0.000 1.061 0 A CA 0.796 52.855 52.037 0.037 0.000 0.758 0 A CB -0.858 18.146 19.000 0.006 0.000 0.991 0 A HN 0.910 nan 8.150 nan 0.000 0.502 4 A N 1.798 124.649 122.820 0.052 0.000 2.477 4 A HA 0.572 4.883 4.320 -0.015 0.000 0.246 4 A C 0.376 177.982 177.584 0.036 0.000 1.078 4 A CA 0.138 52.214 52.037 0.066 0.000 0.770 4 A CB 0.195 19.333 19.000 0.230 0.000 1.011 4 A HN 0.775 nan 8.150 nan 0.000 0.494 5 A N 2.603 125.347 122.820 -0.127 0.000 2.546 5 A HA 0.370 4.682 4.320 -0.015 0.000 0.243 5 A C 0.292 178.038 177.584 0.270 0.000 1.063 5 A CA 0.149 52.164 52.037 -0.036 0.000 0.757 5 A CB -0.174 18.680 19.000 -0.243 0.000 0.991 5 A HN 0.892 nan 8.150 nan 0.000 0.503 6 D N 0.839 121.339 120.400 0.166 0.000 2.312 6 D HA 0.694 5.325 4.640 -0.015 0.000 0.248 6 D C -0.505 175.927 176.300 0.220 0.000 1.086 6 D CA 0.150 54.209 54.000 0.099 0.000 0.948 6 D CB 0.546 41.345 40.800 -0.001 0.000 1.162 6 D HN 0.495 nan 8.370 nan 0.000 0.446 7 F N -1.909 118.099 119.950 0.097 0.000 2.744 7 F HA 0.422 4.960 4.527 0.017 0.000 0.311 7 F C -1.252 174.601 175.800 0.089 0.000 1.144 7 F CA -1.011 57.036 58.000 0.079 0.000 0.938 7 F CB 0.789 39.855 39.000 0.110 0.000 1.292 7 F HN 0.058 nan 8.300 nan 0.000 0.444 8 T N 2.135 116.829 114.554 0.234 0.000 2.829 8 T HA 0.579 4.920 4.350 -0.015 0.000 0.282 8 T C -1.174 173.674 174.700 0.246 0.000 0.990 8 T CA -0.376 61.773 62.100 0.081 0.000 1.028 8 T CB 0.804 69.656 68.868 -0.026 0.000 0.951 8 T HN 0.678 nan 8.240 nan 0.000 0.460 9 Y N 0.475 120.831 120.300 0.092 0.000 2.602 9 Y HA 0.817 5.360 4.550 -0.012 0.000 0.342 9 Y C -0.640 175.291 175.900 0.051 0.000 1.029 9 Y CA -1.688 56.464 58.100 0.087 0.000 1.080 9 Y CB 0.826 39.413 38.460 0.212 0.000 1.284 9 Y HN 0.440 nan 8.280 nan 0.000 0.485 10 V N -0.550 119.454 119.914 0.151 0.000 2.555 10 V HA 0.735 4.846 4.120 -0.015 0.000 0.302 10 V C 0.173 176.558 176.094 0.486 0.000 1.038 10 V CA -0.241 62.169 62.300 0.184 0.000 0.887 10 V CB 0.796 32.713 31.823 0.158 0.000 0.991 10 V HN 1.152 nan 8.190 nan 0.000 0.434 11 T N 0.886 115.692 114.554 0.421 0.000 2.732 11 T HA 0.316 4.657 4.350 -0.015 0.000 0.287 11 T C 1.412 176.382 174.700 0.450 0.000 0.993 11 T CA 0.177 62.561 62.100 0.473 0.000 0.966 11 T CB 1.249 70.301 68.868 0.307 0.000 1.047 11 T HN 1.673 nan 8.240 nan 0.000 0.527 12 V N -1.028 118.949 119.914 0.105 0.000 2.720 12 V HA -0.114 3.997 4.120 -0.015 0.000 0.256 12 V C 1.962 177.940 176.094 -0.194 0.000 1.082 12 V CA 1.252 63.443 62.300 -0.182 0.000 1.101 12 V CB -1.504 30.002 31.823 -0.527 0.000 0.693 12 V HN 0.877 nan 8.190 nan 0.000 0.479 13 H N 1.342 120.501 119.070 0.149 0.000 2.547 13 H HA 0.334 4.882 4.556 -0.013 0.000 0.266 13 H C 2.081 177.489 175.328 0.134 0.000 0.988 13 H CA 0.459 56.575 56.048 0.113 0.000 1.147 13 H CB -0.084 29.727 29.762 0.081 0.000 1.365 13 H HN 0.673 nan 8.280 nan 0.000 0.589 14 G N 1.321 110.264 108.800 0.238 0.000 2.148 14 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.254 14 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.254 14 G C -0.355 174.635 174.900 0.151 0.000 0.981 14 G CA 0.153 45.380 45.100 0.212 0.000 0.670 14 G HN 0.363 nan 8.290 nan 0.000 0.528 15 D N 1.401 121.892 120.400 0.152 0.000 2.308 15 D HA 0.246 4.877 4.640 -0.015 0.000 0.251 15 D C 0.745 177.044 176.300 -0.002 0.000 1.127 15 D CA -0.073 53.971 54.000 0.074 0.000 0.876 15 D CB 0.552 41.402 40.800 0.084 0.000 1.176 15 D HN 0.681 nan 8.370 nan 0.000 0.446 16 N N 0.001 118.661 118.700 -0.068 0.000 2.508 16 N HA 0.397 5.129 4.740 -0.015 0.000 0.285 16 N C -0.466 174.878 175.510 -0.277 0.000 1.144 16 N CA -0.538 52.401 53.050 -0.186 0.000 0.978 16 N CB 1.516 39.917 38.487 -0.144 0.000 1.180 16 N HN 0.317 nan 8.380 nan 0.000 0.484 17 S N 0.064 115.445 115.700 -0.531 0.000 2.776 17 S HA 0.616 5.078 4.470 -0.015 0.000 0.292 17 S C -0.730 173.596 174.600 -0.457 0.000 1.187 17 S CA -0.951 56.981 58.200 -0.447 0.000 0.834 17 S CB 1.996 64.961 63.200 -0.392 0.000 1.199 17 S HN 0.638 nan 8.310 nan 0.000 0.514 21 R N 1.085 121.565 120.500 -0.034 0.000 2.148 21 R HA 0.219 4.551 4.340 -0.015 0.000 0.227 21 R C 0.224 176.525 176.300 0.001 0.000 1.103 21 R CA 0.636 56.727 56.100 -0.015 0.000 0.983 21 R CB -0.471 29.821 30.300 -0.013 0.000 0.874 21 R HN 0.428 nan 8.270 nan 0.000 0.451 22 L N 2.374 123.602 121.223 0.008 0.000 2.513 22 L HA 0.003 4.335 4.340 -0.015 0.000 0.272 22 L C 0.338 177.211 176.870 0.005 0.000 1.187 22 L CA 0.415 55.264 54.840 0.015 0.000 0.895 22 L CB 0.178 42.242 42.059 0.010 0.000 1.147 22 L HN -0.010 nan 8.230 nan 0.000 0.483 23 K N 3.609 124.014 120.400 0.009 0.000 2.274 23 K HA 0.796 5.107 4.320 -0.015 0.000 0.262 23 K C -1.173 175.431 176.600 0.005 0.000 0.961 23 K CA -0.382 55.906 56.287 0.002 0.000 0.833 23 K CB 1.603 34.104 32.500 0.002 0.000 1.102 23 K HN 0.691 nan 8.250 nan 0.000 0.436 24 A N 3.187 126.005 122.820 -0.003 0.000 2.599 24 A HA 0.147 4.458 4.320 -0.015 0.000 0.294 24 A C 0.143 177.705 177.584 -0.037 0.000 1.055 24 A CA -0.680 51.358 52.037 0.002 0.000 0.683 24 A CB 1.517 20.534 19.000 0.028 0.000 1.278 24 A HN 0.840 nan 8.150 nan 0.000 0.412 25 Q N -0.780 118.981 119.800 -0.065 0.000 2.152 25 Q HA -0.135 4.196 4.340 -0.015 0.000 0.206 25 Q C -0.647 175.092 176.000 -0.434 0.000 0.985 25 Q CA 2.005 57.664 55.803 -0.240 0.000 0.863 25 Q CB -0.108 28.495 28.738 -0.226 0.000 0.904 25 Q HN 0.658 nan 8.270 nan 0.000 0.422 26 Y N -1.998 118.314 120.300 0.020 0.000 2.524 26 Y HA 0.406 4.946 4.550 -0.017 0.000 0.347 26 Y C -0.167 175.726 175.900 -0.010 0.000 1.005 26 Y CA -0.874 57.236 58.100 0.017 0.000 1.025 26 Y CB 2.449 40.920 38.460 0.018 0.000 1.275 26 Y HN -0.256 nan 8.280 nan 0.000 0.460 30 F N 4.053 123.584 119.950 -0.698 0.000 2.430 30 F HA 0.613 5.152 4.527 0.019 0.000 0.362 30 F C -0.977 174.606 175.800 -0.363 0.000 1.103 30 F CA -0.573 57.139 58.000 -0.480 0.000 1.045 30 F CB 0.723 39.481 39.000 -0.402 0.000 1.276 30 F HN 0.126 nan 8.300 nan 0.000 0.444 31 F N 7.248 127.011 119.950 -0.312 0.000 2.404 31 F HA 0.397 4.987 4.527 0.105 0.000 0.358 31 F C -0.316 175.295 175.800 -0.314 0.000 1.120 31 F CA -0.686 57.167 58.000 -0.245 0.000 1.144 31 F CB 0.235 39.084 39.000 -0.253 0.000 1.133 31 F HN 0.464 nan 8.300 nan 0.000 0.495 32 Y N -0.207 120.024 120.300 -0.115 0.000 2.638 32 Y HA 0.613 5.152 4.550 -0.018 0.000 0.339 32 Y C -1.535 174.459 175.900 0.157 0.000 1.084 32 Y CA -1.487 56.543 58.100 -0.116 0.000 1.068 32 Y CB 1.400 39.805 38.460 -0.092 0.000 1.294 32 Y HN 0.463 nan 8.280 nan 0.000 0.480 33 D N 1.948 122.455 120.400 0.177 0.000 2.256 33 D HA 0.298 4.929 4.640 -0.015 0.000 0.246 33 D C -2.056 174.424 176.300 0.301 0.000 1.042 33 D CA -2.448 51.645 54.000 0.154 0.000 0.841 33 D CB 2.771 43.658 40.800 0.146 0.000 1.223 33 D HN 0.403 nan 8.370 nan 0.000 0.470 34 P HA -0.024 nan 4.420 nan 0.000 0.228 34 P C -0.027 177.366 177.300 0.155 0.000 1.151 34 P CA 0.910 64.150 63.100 0.234 0.000 0.770 34 P CB 0.459 32.183 31.700 0.040 0.000 0.786 35 D N -1.129 119.342 120.400 0.119 0.000 2.696 35 D HA 0.084 4.715 4.640 -0.015 0.000 0.269 35 D C -0.362 175.997 176.300 0.099 0.000 1.319 35 D CA -0.156 53.897 54.000 0.088 0.000 0.826 35 D CB 0.060 40.891 40.800 0.052 0.000 1.086 35 D HN 0.092 nan 8.370 nan 0.000 0.481 36 C N 0.906 120.289 119.300 0.140 0.000 2.303 36 C HA 0.352 4.803 4.460 -0.015 0.000 0.326 36 C C 2.182 177.254 174.990 0.136 0.000 1.285 36 C CA -0.304 58.793 59.018 0.132 0.000 1.675 36 C CB 0.727 28.559 27.740 0.153 0.000 2.289 36 C HN 0.289 nan 8.230 nan 0.000 0.512 37 S N 3.954 119.718 115.700 0.106 0.000 2.406 37 S HA -0.095 4.366 4.470 -0.015 0.000 0.228 37 S C 1.595 176.271 174.600 0.127 0.000 1.020 37 S CA 1.670 59.930 58.200 0.099 0.000 0.965 37 S CB -0.312 62.931 63.200 0.071 0.000 0.798 37 S HN 0.907 nan 8.310 nan 0.000 0.488 38 N N 0.939 119.722 118.700 0.139 0.000 2.270 38 N HA 0.011 4.742 4.740 -0.015 0.000 0.181 38 N C 1.763 177.430 175.510 0.262 0.000 1.016 38 N CA 1.099 54.253 53.050 0.173 0.000 0.870 38 N CB -0.927 37.646 38.487 0.143 0.000 0.979 38 N HN 0.436 nan 8.380 nan 0.000 0.431 39 C N 1.165 120.625 119.300 0.266 0.000 2.436 39 C HA 0.001 4.453 4.460 -0.015 0.000 0.277 39 C C 2.557 177.791 174.990 0.407 0.000 1.241 39 C CA 0.315 59.580 59.018 0.413 0.000 1.721 39 C CB -0.648 27.312 27.740 0.366 0.000 2.043 39 C HN 0.443 nan 8.230 nan 0.000 0.472 40 R N 1.393 122.039 120.500 0.244 0.000 2.103 40 R HA -0.165 4.166 4.340 -0.015 0.000 0.242 40 R C 2.066 178.453 176.300 0.145 0.000 1.142 40 R CA 1.445 57.632 56.100 0.146 0.000 0.960 40 R CB -0.958 29.395 30.300 0.088 0.000 0.858 40 R HN 0.644 nan 8.270 nan 0.000 0.439 41 K N -0.040 120.466 120.400 0.176 0.000 2.002 41 K HA -0.165 4.146 4.320 -0.015 0.000 0.209 41 K C 2.112 178.832 176.600 0.200 0.000 1.048 41 K CA 1.454 57.834 56.287 0.155 0.000 0.930 41 K CB -0.354 32.238 32.500 0.153 0.000 0.714 41 K HN 0.057 nan 8.250 nan 0.000 0.438 42 F N 2.072 122.141 119.950 0.199 0.000 2.091 42 F HA -0.233 4.300 4.527 0.010 0.000 0.299 42 F C 1.907 177.814 175.800 0.178 0.000 1.103 42 F CA 2.066 60.220 58.000 0.256 0.000 1.228 42 F CB -0.005 39.263 39.000 0.445 0.000 0.984 42 F HN 0.203 nan 8.300 nan 0.000 0.477 43 E N -0.028 120.346 120.200 0.290 0.000 2.077 43 E HA -0.259 4.082 4.350 -0.015 0.000 0.193 43 E C 2.182 178.740 176.600 -0.069 0.000 0.989 43 E CA 1.388 57.758 56.400 -0.051 0.000 0.800 43 E CB -0.243 29.313 29.700 -0.241 0.000 0.746 43 E HN 0.367 nan 8.360 nan 0.000 0.452 44 K N 0.739 121.127 120.400 -0.020 0.000 2.057 44 K HA -0.161 4.150 4.320 -0.015 0.000 0.206 44 K C 2.202 178.786 176.600 -0.027 0.000 1.050 44 K CA 0.799 57.067 56.287 -0.032 0.000 0.935 44 K CB -0.066 32.425 32.500 -0.016 0.000 0.715 44 K HN 0.060 nan 8.250 nan 0.000 0.439 45 L N 0.998 122.196 121.223 -0.042 0.000 2.093 45 L HA -0.095 4.237 4.340 -0.015 0.000 0.208 45 L C 1.992 178.806 176.870 -0.093 0.000 1.085 45 L CA 1.509 56.294 54.840 -0.091 0.000 0.755 45 L CB -0.713 41.266 42.059 -0.134 0.000 0.904 45 L HN 0.236 nan 8.230 nan 0.000 0.435 46 F N 0.415 120.228 119.950 -0.227 0.000 2.134 46 F HA -0.181 4.338 4.527 -0.014 0.000 0.299 46 F C 2.276 178.079 175.800 0.004 0.000 1.097 46 F CA 1.577 59.532 58.000 -0.075 0.000 1.264 46 F CB -0.314 38.739 39.000 0.089 0.000 1.001 46 F HN 0.132 nan 8.300 nan 0.000 0.479 47 A N -0.237 122.743 122.820 0.267 0.000 2.186 47 A HA -0.182 4.129 4.320 -0.015 0.000 0.219 47 A C 1.741 179.320 177.584 -0.007 0.000 1.159 47 A CA 1.723 53.838 52.037 0.130 0.000 0.680 47 A CB -0.776 18.241 19.000 0.028 0.000 0.787 47 A HN 0.641 nan 8.150 nan 0.000 0.467 48 E N -0.545 119.612 120.200 -0.072 0.000 2.476 48 E HA 0.160 4.501 4.350 -0.015 0.000 0.196 48 E C -0.626 175.859 176.600 -0.192 0.000 1.029 48 E CA -0.258 56.074 56.400 -0.112 0.000 0.896 48 E CB 0.388 30.026 29.700 -0.103 0.000 1.012 48 E HN 0.418 nan 8.360 nan 0.000 0.475 49 I N 1.742 122.140 120.570 -0.287 0.000 2.412 49 I HA 0.165 4.327 4.170 -0.015 0.000 0.279 49 I C -2.004 173.923 176.117 -0.316 0.000 1.063 49 I CA -2.343 58.691 61.300 -0.444 0.000 1.193 49 I CB 0.713 38.152 38.000 -0.934 0.000 1.370 49 I HN -0.218 nan 8.210 nan 0.000 0.479 50 P HA -0.169 nan 4.420 nan 0.000 0.216 50 P C 1.644 178.904 177.300 -0.066 0.000 1.150 50 P CA 1.455 64.495 63.100 -0.100 0.000 0.843 50 P CB 0.508 32.160 31.700 -0.079 0.000 0.787 51 A N -1.547 121.215 122.820 -0.095 0.000 1.933 51 A HA -0.188 4.123 4.320 -0.015 0.000 0.218 51 A C 1.893 179.566 177.584 0.149 0.000 1.175 51 A CA 1.373 53.417 52.037 0.011 0.000 0.628 51 A CB -1.562 17.440 19.000 0.004 0.000 0.814 51 A HN 0.047 nan 8.150 nan 0.000 0.444 52 F N -0.119 119.690 119.950 -0.235 0.000 2.163 52 F HA -0.078 4.441 4.527 -0.014 0.000 0.297 52 F C 2.553 178.266 175.800 -0.144 0.000 1.094 52 F CA 0.647 58.441 58.000 -0.344 0.000 1.290 52 F CB -1.157 37.265 39.000 -0.963 0.000 1.017 52 F HN 0.024 nan 8.300 nan 0.000 0.483 53 V N 0.502 120.472 119.914 0.094 0.000 2.332 53 V HA -0.244 3.867 4.120 -0.015 0.000 0.248 53 V C 1.191 177.384 176.094 0.165 0.000 1.055 53 V CA 1.641 64.058 62.300 0.195 0.000 1.038 53 V CB -1.093 30.799 31.823 0.115 0.000 0.651 53 V HN 0.378 nan 8.190 nan 0.000 0.450 57 E N 2.238 122.523 120.200 0.141 0.000 2.038 57 E HA -0.252 4.089 4.350 -0.015 0.000 0.195 57 E C 1.483 178.133 176.600 0.084 0.000 1.000 57 E CA 1.960 58.422 56.400 0.104 0.000 0.803 57 E CB -0.196 29.558 29.700 0.089 0.000 0.750 57 E HN 0.839 nan 8.360 nan 0.000 0.448 58 N N -0.329 118.420 118.700 0.081 0.000 2.461 58 N HA -0.002 4.730 4.740 -0.015 0.000 0.188 58 N C 1.016 176.565 175.510 0.065 0.000 1.134 58 N CA 0.962 54.051 53.050 0.066 0.000 0.878 58 N CB 0.433 38.956 38.487 0.060 0.000 0.972 58 N HN 0.218 nan 8.380 nan 0.000 0.456 59 G N -1.334 107.510 108.800 0.074 0.000 2.162 59 G HA2 -0.349 3.603 3.960 -0.015 0.000 0.260 59 G HA3 -0.349 3.603 3.960 -0.015 0.000 0.260 59 G C 0.979 175.921 174.900 0.069 0.000 0.976 59 G CA 0.838 45.977 45.100 0.066 0.000 0.655 59 G HN 0.400 nan 8.290 nan 0.000 0.533 60 T N -0.816 113.790 114.554 0.087 0.000 2.821 60 T HA 0.115 4.456 4.350 -0.015 0.000 0.267 60 T C 0.861 175.658 174.700 0.162 0.000 1.046 60 T CA 1.544 63.714 62.100 0.116 0.000 1.139 60 T CB 0.132 69.082 68.868 0.136 0.000 0.871 60 T HN 0.641 nan 8.240 nan 0.000 0.454 61 L N 1.386 122.687 121.223 0.130 0.000 2.343 61 L HA 0.655 4.986 4.340 -0.015 0.000 0.278 61 L C -0.748 176.152 176.870 0.049 0.000 0.996 61 L CA -0.999 53.906 54.840 0.110 0.000 0.831 61 L CB 1.557 43.652 42.059 0.061 0.000 1.232 61 L HN -0.245 nan 8.230 nan 0.000 0.413 62 R N 3.632 124.142 120.500 0.017 0.000 2.312 62 R HA 0.709 5.041 4.340 -0.015 0.000 0.311 62 R C -1.621 174.591 176.300 -0.147 0.000 1.004 62 R CA -0.473 55.606 56.100 -0.036 0.000 0.902 62 R CB 1.285 31.576 30.300 -0.015 0.000 1.073 62 R HN 0.466 nan 8.270 nan 0.000 0.457 63 V N 6.263 126.017 119.914 -0.268 0.000 2.409 63 V HA 0.420 4.531 4.120 -0.015 0.000 0.291 63 V C -0.905 174.948 176.094 -0.401 0.000 1.020 63 V CA -0.925 61.042 62.300 -0.555 0.000 0.848 63 V CB 1.425 32.439 31.823 -1.348 0.000 0.990 63 V HN 0.598 nan 8.190 nan 0.000 0.430 64 L N 5.509 126.522 121.223 -0.351 0.000 2.318 64 L HA 0.843 5.175 4.340 -0.015 0.000 0.277 64 L C 0.260 176.997 176.870 -0.221 0.000 1.008 64 L CA -0.255 54.429 54.840 -0.259 0.000 0.846 64 L CB 1.081 42.981 42.059 -0.266 0.000 1.220 64 L HN 0.706 nan 8.230 nan 0.000 0.423 65 A N 6.399 129.201 122.820 -0.030 0.000 2.276 65 A HA 0.733 5.044 4.320 -0.015 0.000 0.300 65 A C -0.687 177.133 177.584 0.394 0.000 1.235 65 A CA -0.405 51.785 52.037 0.255 0.000 0.867 65 A CB 0.142 19.390 19.000 0.414 0.000 1.137 65 A HN 0.543 nan 8.150 nan 0.000 0.527 66 I N 2.866 123.627 120.570 0.317 0.000 2.466 66 I HA 0.166 4.327 4.170 -0.015 0.000 0.289 66 I C -0.860 175.318 176.117 0.103 0.000 1.026 66 I CA -0.630 60.785 61.300 0.192 0.000 1.078 66 I CB 1.398 39.398 38.000 0.001 0.000 1.249 66 I HN 0.725 nan 8.210 nan 0.000 0.429 67 Y N 9.974 130.146 120.300 -0.214 0.000 2.350 67 Y HA 0.475 5.020 4.550 -0.008 0.000 0.340 67 Y C -1.848 173.960 175.900 -0.154 0.000 1.006 67 Y CA -2.069 55.764 58.100 -0.444 0.000 1.166 67 Y CB 1.292 39.340 38.460 -0.685 0.000 1.168 67 Y HN 0.362 nan 8.280 nan 0.000 0.502 68 P HA 0.108 nan 4.420 nan 0.000 0.264 68 P C -0.453 176.502 177.300 -0.576 0.000 1.259 68 P CA 0.580 63.407 63.100 -0.456 0.000 0.841 68 P CB 1.007 32.495 31.700 -0.353 0.000 1.232 69 D N 0.143 119.898 120.400 -1.073 0.000 2.511 69 D HA 0.161 4.792 4.640 -0.015 0.000 0.283 69 D C 1.034 177.087 176.300 -0.412 0.000 1.198 69 D CA -0.359 53.242 54.000 -0.664 0.000 1.097 69 D CB 0.764 41.325 40.800 -0.399 0.000 1.160 69 D HN -0.037 nan 8.370 nan 0.000 0.589 70 E N -0.626 119.544 120.200 -0.049 0.000 2.473 70 E HA 0.023 4.364 4.350 -0.015 0.000 0.204 70 E C 0.018 176.734 176.600 0.194 0.000 0.994 70 E CA -0.113 56.391 56.400 0.175 0.000 0.945 70 E CB 0.454 30.221 29.700 0.113 0.000 0.990 70 E HN 0.113 nan 8.360 nan 0.000 0.493 71 N N 1.934 120.759 118.700 0.210 0.000 2.602 71 N HA 0.041 4.772 4.740 -0.015 0.000 0.238 71 N C 0.612 176.027 175.510 -0.158 0.000 1.084 71 N CA 0.074 53.151 53.050 0.046 0.000 0.952 71 N CB 0.396 38.912 38.487 0.049 0.000 1.244 71 N HN 0.040 nan 8.380 nan 0.000 0.512 72 R N 2.464 122.728 120.500 -0.394 0.000 2.103 72 R HA -0.147 4.184 4.340 -0.015 0.000 0.242 72 R C 0.899 177.113 176.300 -0.145 0.000 1.142 72 R CA 1.677 57.479 56.100 -0.497 0.000 0.960 72 R CB 0.233 30.251 30.300 -0.470 0.000 0.858 72 R HN 0.623 nan 8.270 nan 0.000 0.439 73 E N -0.109 120.029 120.200 -0.103 0.000 2.077 73 E HA -0.233 4.108 4.350 -0.015 0.000 0.193 73 E C 1.875 178.423 176.600 -0.088 0.000 0.989 73 E CA 1.071 57.429 56.400 -0.069 0.000 0.800 73 E CB -0.138 29.539 29.700 -0.038 0.000 0.746 73 E HN 0.292 nan 8.360 nan 0.000 0.452 74 E N 0.617 120.757 120.200 -0.101 0.000 2.118 74 E HA -0.204 4.137 4.350 -0.015 0.000 0.195 74 E C 1.492 177.996 176.600 -0.160 0.000 0.992 74 E CA 1.342 57.668 56.400 -0.123 0.000 0.804 74 E CB -0.256 29.353 29.700 -0.151 0.000 0.741 74 E HN 0.440 nan 8.360 nan 0.000 0.458 75 W N -0.042 120.986 121.300 -0.454 0.000 2.526 75 W HA 0.259 4.914 4.660 -0.008 0.000 0.294 75 W C 2.099 178.480 176.519 -0.230 0.000 1.181 75 W CA 1.624 58.681 57.345 -0.480 0.000 1.373 75 W CB -0.692 28.292 29.460 -0.794 0.000 1.112 75 W HN 0.057 nan 8.180 nan 0.000 0.545 76 A N 0.308 122.827 122.820 -0.501 0.000 1.898 76 A HA -0.165 4.146 4.320 -0.015 0.000 0.216 76 A C 1.935 179.191 177.584 -0.545 0.000 1.181 76 A CA 2.756 54.327 52.037 -0.777 0.000 0.620 76 A CB -1.526 17.247 19.000 -0.378 0.000 0.819 76 A HN 0.389 nan 8.150 nan 0.000 0.442 77 T N -2.397 111.963 114.554 -0.323 0.000 3.043 77 T HA 0.050 4.391 4.350 -0.015 0.000 0.263 77 T C 1.512 176.074 174.700 -0.231 0.000 1.094 77 T CA 0.919 62.876 62.100 -0.238 0.000 1.127 77 T CB -0.025 68.767 68.868 -0.127 0.000 0.905 77 T HN 0.341 nan 8.240 nan 0.000 0.490 78 K N 1.475 121.756 120.400 -0.199 0.000 2.365 78 K HA 0.339 4.651 4.320 -0.015 0.000 0.197 78 K C 2.565 179.050 176.600 -0.193 0.000 1.042 78 K CA 0.792 57.034 56.287 -0.075 0.000 0.987 78 K CB -0.486 32.024 32.500 0.018 0.000 0.779 78 K HN 0.463 nan 8.250 nan 0.000 0.484 79 A N 1.603 124.197 122.820 -0.377 0.000 1.948 79 A HA -0.154 4.157 4.320 -0.015 0.000 0.220 79 A C 2.366 179.759 177.584 -0.318 0.000 1.177 79 A CA 1.671 53.488 52.037 -0.366 0.000 0.636 79 A CB -0.780 17.875 19.000 -0.575 0.000 0.815 79 A HN 0.073 nan 8.150 nan 0.000 0.449 80 V N -1.161 118.479 119.914 -0.457 0.000 2.568 80 V HA -0.210 3.902 4.120 -0.015 0.000 0.253 80 V C 1.362 177.153 176.094 -0.505 0.000 1.072 80 V CA 1.137 63.125 62.300 -0.519 0.000 1.084 80 V CB -1.356 30.048 31.823 -0.699 0.000 0.676 80 V HN 0.554 nan 8.190 nan 0.000 0.469 84 Q N 0.935 120.559 119.800 -0.294 0.000 2.269 84 Q HA 0.367 4.698 4.340 -0.015 0.000 0.300 84 Q C 1.327 177.364 176.000 0.063 0.000 1.070 84 Q CA 2.452 58.209 55.803 -0.077 0.000 0.957 84 Q CB -0.334 28.397 28.738 -0.012 0.000 1.131 84 Q HN 0.830 nan 8.270 nan 0.000 0.377 85 G N 2.447 111.314 108.800 0.111 0.000 2.184 85 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.264 85 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.264 85 G C -0.654 174.425 174.900 0.298 0.000 0.975 85 G CA 0.145 45.360 45.100 0.192 0.000 0.642 85 G HN 0.557 nan 8.290 nan 0.000 0.536 86 W N 1.149 122.412 121.300 -0.061 0.000 2.253 86 W HA 0.638 5.289 4.660 -0.015 0.000 0.322 86 W C 1.026 177.523 176.519 -0.038 0.000 1.342 86 W CA -1.391 55.897 57.345 -0.095 0.000 1.218 86 W CB 0.076 29.423 29.460 -0.188 0.000 1.205 86 W HN 0.109 nan 8.180 nan 0.000 0.551 87 I N 4.013 124.679 120.570 0.160 0.000 2.533 87 I HA 0.044 4.206 4.170 -0.015 0.000 0.284 87 I C 0.004 176.225 176.117 0.174 0.000 1.109 87 I CA -0.357 61.027 61.300 0.140 0.000 1.412 87 I CB 0.130 38.175 38.000 0.075 0.000 1.396 87 I HN -0.119 nan 8.210 nan 0.000 0.543 88 V N 6.149 126.211 119.914 0.246 0.000 2.370 88 V HA 0.671 4.782 4.120 -0.015 0.000 0.283 88 V C 0.544 176.974 176.094 0.559 0.000 1.023 88 V CA -0.309 62.219 62.300 0.381 0.000 0.857 88 V CB 1.264 33.260 31.823 0.288 0.000 0.985 88 V HN 0.952 nan 8.190 nan 0.000 0.443 89 G N 3.045 112.197 108.800 0.587 0.000 2.658 89 G HA2 0.628 4.579 3.960 -0.015 0.000 0.292 89 G HA3 0.628 4.579 3.960 -0.015 0.000 0.292 89 G C -2.344 172.784 174.900 0.380 0.000 1.320 89 G CA -0.635 44.826 45.100 0.600 0.000 0.933 89 G HN 0.643 nan 8.290 nan 0.000 0.476 90 W N 1.234 122.439 121.300 -0.158 0.000 2.715 90 W HA 0.520 5.165 4.660 -0.025 0.000 0.331 90 W C -0.747 175.661 176.519 -0.186 0.000 1.031 90 W CA -2.009 54.980 57.345 -0.594 0.000 1.237 90 W CB 1.614 30.223 29.460 -1.418 0.000 1.378 90 W HN 0.426 nan 8.180 nan 0.000 0.454 91 N N 5.040 123.582 118.700 -0.262 0.000 3.050 91 N HA -0.009 4.722 4.740 -0.015 0.000 0.289 91 N C 1.393 176.441 175.510 -0.770 0.000 1.209 91 N CA 0.393 53.238 53.050 -0.341 0.000 1.154 91 N CB 0.348 38.687 38.487 -0.248 0.000 1.444 91 N HN 0.572 nan 8.380 nan 0.000 0.529 92 K N 1.523 121.185 120.400 -1.230 0.000 2.152 92 K HA -0.138 4.174 4.320 -0.015 0.000 0.206 92 K C 1.400 177.569 176.600 -0.719 0.000 1.048 92 K CA 1.160 56.466 56.287 -1.635 0.000 0.933 92 K CB -0.042 31.505 32.500 -1.588 0.000 0.721 92 K HN 0.547 nan 8.250 nan 0.000 0.447 93 A N 0.320 122.872 122.820 -0.447 0.000 2.019 93 A HA -0.035 4.276 4.320 -0.015 0.000 0.219 93 A C 1.637 179.091 177.584 -0.215 0.000 1.164 93 A CA 1.735 53.619 52.037 -0.256 0.000 0.644 93 A CB -0.721 18.181 19.000 -0.163 0.000 0.805 93 A HN 0.573 nan 8.150 nan 0.000 0.449 94 G N -0.051 108.598 108.800 -0.251 0.000 2.162 94 G HA2 -0.367 3.584 3.960 -0.015 0.000 0.260 94 G HA3 -0.367 3.584 3.960 -0.015 0.000 0.260 94 G C 0.558 175.359 174.900 -0.166 0.000 0.976 94 G CA 1.117 46.097 45.100 -0.200 0.000 0.655 94 G HN 0.804 nan 8.290 nan 0.000 0.533 95 D N 0.381 120.693 120.400 -0.146 0.000 2.269 95 D HA -0.019 4.612 4.640 -0.015 0.000 0.208 95 D C 2.394 178.610 176.300 -0.139 0.000 0.963 95 D CA 0.911 54.843 54.000 -0.114 0.000 0.864 95 D CB -0.344 40.414 40.800 -0.070 0.000 0.936 95 D HN 0.505 nan 8.370 nan 0.000 0.505 96 I N 0.215 120.666 120.570 -0.198 0.000 2.226 96 I HA -0.238 3.923 4.170 -0.015 0.000 0.245 96 I C 2.538 178.511 176.117 -0.241 0.000 1.100 96 I CA 0.893 62.040 61.300 -0.254 0.000 1.374 96 I CB -0.080 37.658 38.000 -0.437 0.000 1.057 96 I HN -0.111 nan 8.210 nan 0.000 0.413 97 R N 0.676 121.037 120.500 -0.231 0.000 2.055 97 R HA -0.086 4.245 4.340 -0.015 0.000 0.228 97 R C 2.456 178.670 176.300 -0.143 0.000 1.143 97 R CA 2.094 58.079 56.100 -0.192 0.000 0.945 97 R CB -1.806 28.389 30.300 -0.176 0.000 0.841 97 R HN 0.462 nan 8.270 nan 0.000 0.429 98 T N -0.824 113.655 114.554 -0.126 0.000 2.915 98 T HA -0.046 4.295 4.350 -0.015 0.000 0.269 98 T C 1.574 176.221 174.700 -0.088 0.000 1.071 98 T CA 0.948 62.990 62.100 -0.096 0.000 1.132 98 T CB -0.045 68.773 68.868 -0.084 0.000 0.878 98 T HN 0.228 nan 8.240 nan 0.000 0.479 99 R N 0.691 121.132 120.500 -0.098 0.000 2.397 99 R HA 0.274 4.606 4.340 -0.015 0.000 0.241 99 R C 0.064 176.302 176.300 -0.103 0.000 0.914 99 R CA -0.175 55.872 56.100 -0.088 0.000 1.071 99 R CB 0.053 30.306 30.300 -0.079 0.000 1.116 99 R HN 0.409 nan 8.270 nan 0.000 0.524 100 Q N 0.642 120.370 119.800 -0.120 0.000 2.435 100 Q HA -0.197 4.135 4.340 -0.015 0.000 0.312 100 Q C 0.597 176.501 176.000 -0.160 0.000 1.333 100 Q CA 0.224 55.949 55.803 -0.130 0.000 0.883 100 Q CB -1.759 26.920 28.738 -0.099 0.000 1.170 100 Q HN 0.430 nan 8.270 nan 0.000 0.443 101 L N -1.402 119.710 121.223 -0.185 0.000 2.083 101 L HA -0.082 4.250 4.340 -0.015 0.000 0.209 101 L C 0.616 177.164 176.870 -0.537 0.000 1.083 101 L CA 1.390 56.065 54.840 -0.276 0.000 0.752 101 L CB -0.111 41.847 42.059 -0.168 0.000 0.899 101 L HN 0.321 nan 8.230 nan 0.000 0.433 102 Y N -1.596 118.499 120.300 -0.342 0.000 2.536 102 Y HA 0.246 4.744 4.550 -0.086 0.000 0.347 102 Y C -0.228 175.529 175.900 -0.239 0.000 1.000 102 Y CA -1.446 56.413 58.100 -0.400 0.000 1.051 102 Y CB 1.275 39.255 38.460 -0.799 0.000 1.259 102 Y HN -0.226 nan 8.280 nan 0.000 0.468 103 D N 2.799 123.290 120.400 0.153 0.000 2.453 103 D HA 0.205 4.837 4.640 -0.015 0.000 0.223 103 D C -0.645 175.707 176.300 0.087 0.000 1.183 103 D CA 0.203 54.262 54.000 0.098 0.000 0.933 103 D CB -0.133 40.746 40.800 0.131 0.000 1.038 103 D HN 0.414 nan 8.370 nan 0.000 0.513 104 I N 5.024 125.561 120.570 -0.055 0.000 2.241 104 I HA 0.149 4.310 4.170 -0.015 0.000 0.294 104 I C 1.562 177.651 176.117 -0.047 0.000 1.145 104 I CA -0.371 60.878 61.300 -0.084 0.000 1.261 104 I CB 0.356 38.205 38.000 -0.251 0.000 1.475 104 I HN 0.261 nan 8.210 nan 0.000 0.533 105 R N 3.860 124.357 120.500 -0.006 0.000 2.240 105 R HA 0.449 4.781 4.340 -0.015 0.000 0.203 105 R C 0.595 176.890 176.300 -0.009 0.000 1.011 105 R CA 0.181 56.275 56.100 -0.010 0.000 1.007 105 R CB 0.019 30.319 30.300 0.000 0.000 0.911 105 R HN 0.512 nan 8.270 nan 0.000 0.468 106 A N 0.740 123.557 122.820 -0.006 0.000 2.586 106 A HA 0.460 4.771 4.320 -0.015 0.000 0.290 106 A C -1.060 176.521 177.584 -0.006 0.000 1.086 106 A CA -0.800 51.237 52.037 0.001 0.000 0.665 106 A CB 1.374 20.383 19.000 0.015 0.000 1.279 106 A HN 0.162 nan 8.150 nan 0.000 0.423 107 T N 0.699 115.256 114.554 0.004 0.000 2.794 107 T HA 0.763 5.105 4.350 -0.015 0.000 0.280 107 T C -2.657 172.049 174.700 0.010 0.000 0.987 107 T CA -1.726 60.368 62.100 -0.009 0.000 0.993 107 T CB 1.318 70.201 68.868 0.024 0.000 0.939 107 T HN 0.478 nan 8.240 nan 0.000 0.449 108 P HA 0.386 nan 4.420 nan 0.000 0.276 108 P C -0.685 176.518 177.300 -0.161 0.000 1.244 108 P CA -0.358 62.583 63.100 -0.265 0.000 0.801 108 P CB 0.819 32.226 31.700 -0.488 0.000 1.006 109 T N 2.597 117.072 114.554 -0.132 0.000 2.807 109 T HA 0.522 4.863 4.350 -0.015 0.000 0.279 109 T C -0.186 174.547 174.700 0.056 0.000 0.993 109 T CA -0.337 61.785 62.100 0.037 0.000 0.970 109 T CB 0.402 69.383 68.868 0.190 0.000 0.950 109 T HN 0.176 nan 8.240 nan 0.000 0.441 110 I N 3.337 123.917 120.570 0.018 0.000 2.465 110 I HA 0.446 4.607 4.170 -0.015 0.000 0.291 110 I C -0.972 175.176 176.117 0.052 0.000 1.014 110 I CA -0.945 60.355 61.300 -0.001 0.000 1.093 110 I CB 1.404 39.349 38.000 -0.091 0.000 1.267 110 I HN 0.674 nan 8.210 nan 0.000 0.431 111 Y N 5.053 125.343 120.300 -0.017 0.000 2.409 111 Y HA 0.530 4.993 4.550 -0.145 0.000 0.343 111 Y C -0.356 175.545 175.900 0.001 0.000 0.973 111 Y CA -0.934 57.193 58.100 0.045 0.000 1.064 111 Y CB 2.654 41.202 38.460 0.147 0.000 1.207 111 Y HN 0.424 nan 8.280 nan 0.000 0.452 112 L N 5.129 126.422 121.223 0.116 0.000 2.296 112 L HA 0.632 4.963 4.340 -0.015 0.000 0.286 112 L C -1.455 175.485 176.870 0.116 0.000 1.023 112 L CA -0.356 54.528 54.840 0.074 0.000 0.812 112 L CB 0.719 42.770 42.059 -0.014 0.000 1.223 112 L HN 0.517 nan 8.230 nan 0.000 0.421 113 L N 3.321 124.631 121.223 0.145 0.000 2.333 113 L HA 0.594 4.925 4.340 -0.015 0.000 0.269 113 L C -0.491 176.475 176.870 0.160 0.000 1.010 113 L CA -1.127 53.801 54.840 0.146 0.000 0.818 113 L CB 1.748 43.888 42.059 0.134 0.000 1.306 113 L HN 0.616 nan 8.230 nan 0.000 0.430 114 D N 0.821 121.284 120.400 0.105 0.000 2.478 114 D HA 0.116 4.747 4.640 -0.015 0.000 0.274 114 D C 1.239 177.521 176.300 -0.030 0.000 1.234 114 D CA -0.154 53.866 54.000 0.034 0.000 1.069 114 D CB 0.595 41.412 40.800 0.028 0.000 1.113 114 D HN 0.563 nan 8.370 nan 0.000 0.571 115 G N -1.005 107.734 108.800 -0.103 0.000 2.462 115 G HA2 -0.229 3.723 3.960 -0.015 0.000 0.220 115 G HA3 -0.229 3.723 3.960 -0.015 0.000 0.220 115 G C 1.217 176.096 174.900 -0.034 0.000 1.121 115 G CA 0.282 45.332 45.100 -0.083 0.000 0.758 115 G HN 0.352 nan 8.290 nan 0.000 0.559 116 R N 0.039 120.529 120.500 -0.018 0.000 2.427 116 R HA 0.119 4.451 4.340 -0.015 0.000 0.262 116 R C 0.315 176.622 176.300 0.012 0.000 0.943 116 R CA -0.141 55.957 56.100 -0.004 0.000 1.081 116 R CB 0.226 30.525 30.300 -0.001 0.000 1.166 116 R HN 0.188 nan 8.270 nan 0.000 0.534 117 K N 0.732 121.146 120.400 0.023 0.000 3.071 117 K HA -0.198 4.113 4.320 -0.015 0.000 0.265 117 K C -0.349 176.288 176.600 0.062 0.000 1.060 117 K CA 0.740 57.057 56.287 0.049 0.000 0.767 117 K CB -1.603 30.923 32.500 0.043 0.000 1.241 117 K HN 0.351 nan 8.250 nan 0.000 0.486 118 R N 0.244 120.777 120.500 0.055 0.000 2.441 118 R HA 0.314 4.645 4.340 -0.015 0.000 0.284 118 R C 0.488 176.841 176.300 0.088 0.000 1.070 118 R CA -0.668 55.468 56.100 0.061 0.000 1.047 118 R CB 0.894 31.220 30.300 0.044 0.000 1.016 118 R HN -0.081 nan 8.270 nan 0.000 0.477 119 V N 5.312 125.291 119.914 0.108 0.000 2.485 119 V HA -0.041 4.071 4.120 -0.015 0.000 0.287 119 V C 1.438 177.570 176.094 0.063 0.000 1.022 119 V CA 0.655 63.040 62.300 0.141 0.000 1.067 119 V CB 0.318 32.261 31.823 0.201 0.000 0.967 119 V HN 0.731 nan 8.190 nan 0.000 0.479 120 I N 4.534 125.115 120.570 0.019 0.000 2.556 120 I HA 0.138 4.299 4.170 -0.015 0.000 0.251 120 I C 0.414 176.427 176.117 -0.174 0.000 1.105 120 I CA 0.862 62.098 61.300 -0.106 0.000 1.436 120 I CB 0.178 38.042 38.000 -0.227 0.000 1.139 120 I HN 0.379 nan 8.210 nan 0.000 0.438 121 L N 1.742 122.877 121.223 -0.147 0.000 2.356 121 L HA 0.399 4.730 4.340 -0.015 0.000 0.277 121 L C -0.597 176.184 176.870 -0.148 0.000 0.996 121 L CA -0.754 53.995 54.840 -0.152 0.000 0.822 121 L CB 1.740 43.697 42.059 -0.169 0.000 1.256 121 L HN 0.015 nan 8.230 nan 0.000 0.413 122 K N 2.155 122.427 120.400 -0.214 0.000 2.206 122 K HA 0.333 4.644 4.320 -0.015 0.000 0.264 122 K C -0.064 176.201 176.600 -0.559 0.000 0.967 122 K CA -0.309 55.677 56.287 -0.502 0.000 0.844 122 K CB 1.346 33.721 32.500 -0.210 0.000 1.099 122 K HN 0.455 nan 8.250 nan 0.000 0.441 123 D N 1.749 121.586 120.400 -0.939 0.000 2.697 123 D HA -0.182 4.450 4.640 -0.015 0.000 0.238 123 D C -0.720 175.465 176.300 -0.192 0.000 1.152 123 D CA 1.414 55.159 54.000 -0.425 0.000 0.666 123 D CB -0.792 39.861 40.800 -0.244 0.000 1.037 123 D HN 0.740 nan 8.370 nan 0.000 0.423 124 T N -1.244 113.217 114.554 -0.155 0.000 2.867 124 T HA 0.728 5.069 4.350 -0.015 0.000 0.286 124 T C 0.436 175.175 174.700 0.065 0.000 1.022 124 T CA 0.370 62.451 62.100 -0.031 0.000 0.933 124 T CB 0.922 69.781 68.868 -0.015 0.000 1.280 124 T HN 0.411 nan 8.240 nan 0.000 0.566 128 Q N 1.356 121.238 119.800 0.137 0.000 2.167 128 Q HA 0.020 4.351 4.340 -0.015 0.000 0.202 128 Q C 2.303 178.412 176.000 0.182 0.000 0.970 128 Q CA 1.371 57.256 55.803 0.135 0.000 0.855 128 Q CB 0.179 28.978 28.738 0.103 0.000 0.911 128 Q HN 0.341 nan 8.270 nan 0.000 0.438 129 L N 0.577 121.931 121.223 0.217 0.000 2.017 129 L HA -0.197 4.134 4.340 -0.015 0.000 0.208 129 L C 2.204 179.269 176.870 0.325 0.000 1.073 129 L CA 1.282 56.275 54.840 0.254 0.000 0.745 129 L CB -0.205 42.051 42.059 0.328 0.000 0.894 129 L HN 0.334 nan 8.230 nan 0.000 0.432 130 I N -0.249 120.519 120.570 0.330 0.000 2.179 130 I HA -0.335 3.826 4.170 -0.015 0.000 0.242 130 I C 2.146 178.358 176.117 0.157 0.000 1.088 130 I CA 1.408 62.867 61.300 0.264 0.000 1.357 130 I CB -0.505 37.519 38.000 0.040 0.000 1.051 130 I HN 0.303 nan 8.210 nan 0.000 0.409 131 D N 0.187 120.664 120.400 0.128 0.000 2.104 131 D HA -0.249 4.382 4.640 -0.015 0.000 0.194 131 D C 1.917 178.278 176.300 0.102 0.000 0.994 131 D CA 1.506 55.562 54.000 0.093 0.000 0.830 131 D CB -0.471 40.386 40.800 0.095 0.000 0.959 131 D HN 0.364 nan 8.370 nan 0.000 0.452 132 Y N 1.350 121.679 120.300 0.048 0.000 2.114 132 Y HA -0.123 4.423 4.550 -0.007 0.000 0.284 132 Y C 2.188 178.096 175.900 0.013 0.000 1.143 132 Y CA 1.305 59.423 58.100 0.030 0.000 1.135 132 Y CB -0.498 37.974 38.460 0.021 0.000 0.980 132 Y HN -0.104 nan 8.280 nan 0.000 0.499 133 L N 0.407 121.594 121.223 -0.060 0.000 2.349 133 L HA -0.121 4.210 4.340 -0.015 0.000 0.220 133 L C 1.741 178.530 176.870 -0.135 0.000 1.130 133 L CA 0.360 55.093 54.840 -0.179 0.000 0.791 133 L CB -1.111 40.910 42.059 -0.064 0.000 0.918 133 L HN 0.301 nan 8.230 nan 0.000 0.444 134 A N 0.000 122.772 122.820 -0.081 0.000 2.254 134 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 134 A CA 0.000 52.005 52.037 -0.052 0.000 0.836 134 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486