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 1n0w_1_A DATA FIRST_RESID 98 DATA SEQUENCE EIIQITTGSK ELDKLLQGGI ETGSITEXFG EFRTGKTQIC HTLAVTCQLP DATA SEQUENCE IDRGGGEGKA XYIDTEGTFR PERLLAVAER YGLSGSDVLD NVAYARAFNT DATA SEQUENCE DHQTQLLYQA SAXXVESRYA LLIVDSATAL YRXXXXXXXE LSARQXHLAR DATA SEQUENCE FLRXLLRLAD EFGVAVVITN XXXXXXXXXX XXXXXXXXXX XXXXXAHAST DATA SEQUENCE TRLYLRKGRG ETRICKIYDS PCLPEAEAXF AINADGVGDA KD 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 98 E HA 0.000 nan 4.350 nan 0.000 0.291 98 E C 0.000 176.601 176.600 0.002 0.000 1.382 98 E CA 0.000 56.400 56.400 0.001 0.000 0.976 98 E CB 0.000 29.701 29.700 0.001 0.000 0.812 99 I N 2.601 123.172 120.570 0.002 0.000 2.519 99 I HA 0.333 4.502 4.170 -0.001 0.000 0.287 99 I C 0.414 176.532 176.117 0.001 0.000 1.047 99 I CA -0.329 60.972 61.300 0.002 0.000 1.381 99 I CB 0.554 38.555 38.000 0.002 0.000 1.417 99 I HN 0.279 nan 8.210 nan 0.000 0.540 100 I N 5.455 126.025 120.570 0.000 0.000 2.530 100 I HA 0.275 4.445 4.170 -0.001 0.000 0.297 100 I C -0.454 175.659 176.117 -0.005 0.000 1.011 100 I CA -0.723 60.576 61.300 -0.003 0.000 1.107 100 I CB 1.636 39.635 38.000 -0.003 0.000 1.285 100 I HN 0.479 nan 8.210 nan 0.000 0.436 101 Q N 6.605 126.400 119.800 -0.008 0.000 2.348 101 Q HA 0.526 4.866 4.340 -0.001 0.000 0.265 101 Q C -0.877 175.112 176.000 -0.018 0.000 0.998 101 Q CA -0.601 55.195 55.803 -0.011 0.000 0.831 101 Q CB 2.663 31.397 28.738 -0.007 0.000 1.251 101 Q HN 0.548 nan 8.270 nan 0.000 0.456 102 I N 1.644 122.200 120.570 -0.024 0.000 2.371 102 I HA 0.079 4.248 4.170 -0.001 0.000 0.290 102 I C 0.986 177.079 176.117 -0.040 0.000 1.028 102 I CA -0.205 61.073 61.300 -0.036 0.000 1.345 102 I CB 1.292 39.269 38.000 -0.038 0.000 1.407 102 I HN 0.407 nan 8.210 nan 0.000 0.501 103 T N 3.482 118.008 114.554 -0.047 0.000 2.940 103 T HA 0.017 4.366 4.350 -0.001 0.000 0.309 103 T C 1.352 176.029 174.700 -0.038 0.000 1.056 103 T CA 0.076 62.156 62.100 -0.034 0.000 1.137 103 T CB 0.525 69.381 68.868 -0.019 0.000 0.976 103 T HN 0.870 nan 8.240 nan 0.000 0.547 104 T N 1.324 115.862 114.554 -0.027 0.000 3.081 104 T HA 0.334 4.683 4.350 -0.001 0.000 0.255 104 T C 1.648 176.357 174.700 0.016 0.000 1.113 104 T CA 0.704 62.781 62.100 -0.038 0.000 1.082 104 T CB -0.109 68.698 68.868 -0.103 0.000 0.939 104 T HN 1.265 nan 8.240 nan 0.000 0.506 105 G N 0.609 109.452 108.800 0.071 0.000 2.213 105 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.226 105 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.226 105 G C 0.190 175.161 174.900 0.119 0.000 0.992 105 G CA 0.126 45.328 45.100 0.170 0.000 0.632 105 G HN 1.034 nan 8.290 nan 0.000 0.511 106 S N 0.098 115.836 115.700 0.064 0.000 2.456 106 S HA 0.626 5.095 4.470 -0.001 0.000 0.316 106 S C 1.363 175.990 174.600 0.045 0.000 1.089 106 S CA 0.149 58.388 58.200 0.065 0.000 1.101 106 S CB 1.265 64.507 63.200 0.069 0.000 0.995 106 S HN 0.323 nan 8.310 nan 0.000 0.468 107 K N 2.709 123.141 120.400 0.053 0.000 2.057 107 K HA -0.067 4.253 4.320 -0.001 0.000 0.207 107 K C 1.513 178.134 176.600 0.035 0.000 1.049 107 K CA 1.250 57.562 56.287 0.040 0.000 0.931 107 K CB -0.020 32.503 32.500 0.039 0.000 0.714 107 K HN 0.586 nan 8.250 nan 0.000 0.440 108 E N 0.951 121.179 120.200 0.047 0.000 2.072 108 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 108 E C 2.035 178.657 176.600 0.038 0.000 0.985 108 E CA 0.774 57.203 56.400 0.049 0.000 0.801 108 E CB -0.215 29.528 29.700 0.071 0.000 0.750 108 E HN 0.127 nan 8.360 nan 0.000 0.452 109 L N 1.770 123.008 121.223 0.026 0.000 2.093 109 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 109 L C 1.471 178.321 176.870 -0.034 0.000 1.085 109 L CA 1.779 56.600 54.840 -0.033 0.000 0.755 109 L CB -0.479 41.484 42.059 -0.160 0.000 0.904 109 L HN -0.101 nan 8.230 nan 0.000 0.435 110 D N -0.232 120.157 120.400 -0.019 0.000 2.117 110 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 110 D C 2.157 178.456 176.300 -0.003 0.000 0.987 110 D CA 1.259 55.252 54.000 -0.012 0.000 0.829 110 D CB -0.010 40.791 40.800 0.001 0.000 0.961 110 D HN 0.366 nan 8.370 nan 0.000 0.460 111 K N 0.017 120.421 120.400 0.006 0.000 2.057 111 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 111 K C 2.057 178.662 176.600 0.007 0.000 1.049 111 K CA 0.461 56.753 56.287 0.009 0.000 0.931 111 K CB -0.237 32.272 32.500 0.015 0.000 0.714 111 K HN 0.056 nan 8.250 nan 0.000 0.440 112 L N 1.202 122.430 121.223 0.007 0.000 2.131 112 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 112 L C 1.536 178.409 176.870 0.004 0.000 1.092 112 L CA 1.589 56.433 54.840 0.007 0.000 0.759 112 L CB -0.116 41.949 42.059 0.011 0.000 0.903 112 L HN 0.116 nan 8.230 nan 0.000 0.435 113 L N -0.512 120.709 121.223 -0.003 0.000 2.627 113 L HA 0.096 4.436 4.340 -0.001 0.000 0.232 113 L C 0.675 177.546 176.870 0.001 0.000 1.150 113 L CA 0.054 54.892 54.840 -0.004 0.000 0.917 113 L CB -0.399 41.649 42.059 -0.018 0.000 1.104 113 L HN 0.388 nan 8.230 nan 0.000 0.445 114 Q N -0.186 119.616 119.800 0.003 0.000 2.481 114 Q HA -0.279 4.061 4.340 -0.001 0.000 0.272 114 Q C 1.045 177.047 176.000 0.003 0.000 1.157 114 Q CA 0.413 56.219 55.803 0.005 0.000 0.935 114 Q CB -1.599 27.144 28.738 0.008 0.000 1.338 114 Q HN 0.762 nan 8.270 nan 0.000 0.494 115 G N -2.814 105.986 108.800 0.001 0.000 2.905 115 G HA2 0.179 4.138 3.960 -0.001 0.000 0.196 115 G HA3 0.179 4.138 3.960 -0.001 0.000 0.196 115 G C 0.363 175.259 174.900 -0.006 0.000 1.044 115 G CA 0.145 45.245 45.100 -0.000 0.000 0.778 115 G HN 1.312 nan 8.290 nan 0.000 0.474 116 G N -0.471 108.322 108.800 -0.011 0.000 2.339 116 G HA2 0.430 4.389 3.960 -0.001 0.000 0.275 116 G HA3 0.430 4.389 3.960 -0.001 0.000 0.275 116 G C -1.168 173.718 174.900 -0.022 0.000 1.323 116 G CA -0.290 44.798 45.100 -0.021 0.000 0.927 116 G HN 0.766 nan 8.290 nan 0.000 0.486 117 I N 1.539 122.092 120.570 -0.029 0.000 2.533 117 I HA 0.208 4.378 4.170 -0.001 0.000 0.284 117 I C 0.854 176.960 176.117 -0.018 0.000 1.109 117 I CA 0.191 61.475 61.300 -0.027 0.000 1.412 117 I CB 0.845 38.825 38.000 -0.034 0.000 1.396 117 I HN 0.596 nan 8.210 nan 0.000 0.543 118 E N 4.806 124.999 120.200 -0.012 0.000 2.259 118 E HA 0.158 4.508 4.350 -0.001 0.000 0.281 118 E C -0.074 176.522 176.600 -0.008 0.000 1.037 118 E CA -0.454 55.941 56.400 -0.007 0.000 0.854 118 E CB 0.859 30.558 29.700 -0.001 0.000 1.051 118 E HN 0.688 nan 8.360 nan 0.000 0.409 119 T N 1.125 115.676 114.554 -0.005 0.000 2.899 119 T HA 0.430 4.779 4.350 -0.001 0.000 0.295 119 T C 1.093 175.791 174.700 -0.003 0.000 1.033 119 T CA 0.038 62.138 62.100 -0.001 0.000 1.084 119 T CB 1.328 70.200 68.868 0.007 0.000 0.979 119 T HN 0.725 nan 8.240 nan 0.000 0.532 120 G N 0.946 109.742 108.800 -0.006 0.000 2.175 120 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.244 120 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.244 120 G C 0.198 175.079 174.900 -0.032 0.000 0.982 120 G CA 0.479 45.569 45.100 -0.018 0.000 0.641 120 G HN 1.890 nan 8.290 nan 0.000 0.527 121 S N -1.223 114.461 115.700 -0.028 0.000 2.671 121 S HA 0.805 5.275 4.470 -0.001 0.000 0.277 121 S C -0.618 173.961 174.600 -0.036 0.000 1.165 121 S CA -0.936 57.244 58.200 -0.032 0.000 0.822 121 S CB 2.066 65.266 63.200 0.000 0.000 1.150 121 S HN 0.692 nan 8.310 nan 0.000 0.479 122 I N 1.366 121.916 120.570 -0.033 0.000 2.385 122 I HA 0.414 4.584 4.170 -0.001 0.000 0.294 122 I C -0.368 175.739 176.117 -0.017 0.000 0.988 122 I CA -0.326 60.951 61.300 -0.038 0.000 1.265 122 I CB 1.924 39.895 38.000 -0.048 0.000 1.388 122 I HN 0.620 nan 8.210 nan 0.000 0.480 123 T N 5.463 119.998 114.554 -0.031 0.000 2.772 123 T HA 0.283 4.632 4.350 -0.001 0.000 0.288 123 T C -0.291 174.377 174.700 -0.052 0.000 0.994 123 T CA -0.497 61.588 62.100 -0.025 0.000 0.951 123 T CB 1.283 70.132 68.868 -0.031 0.000 0.933 123 T HN 0.609 nan 8.240 nan 0.000 0.447 127 G N 1.987 110.919 108.800 0.220 0.000 2.329 127 G HA2 0.367 4.327 3.960 -0.001 0.000 0.308 127 G HA3 0.367 4.327 3.960 -0.001 0.000 0.308 127 G C -1.906 173.087 174.900 0.155 0.000 1.587 127 G CA -1.139 44.074 45.100 0.189 0.000 0.978 127 G HN 0.395 nan 8.290 nan 0.000 0.685 128 E N -0.240 120.048 120.200 0.148 0.000 2.342 128 E HA 0.448 4.798 4.350 -0.001 0.000 0.257 128 E C 0.131 176.846 176.600 0.191 0.000 1.150 128 E CA -0.642 55.855 56.400 0.161 0.000 0.926 128 E CB 0.954 30.738 29.700 0.139 0.000 1.074 128 E HN 0.427 nan 8.360 nan 0.000 0.449 129 F N 1.346 121.337 119.950 0.070 0.000 2.607 129 F HA -0.072 4.455 4.527 -0.001 0.000 0.374 129 F C 1.395 177.230 175.800 0.058 0.000 1.104 129 F CA 0.740 58.781 58.000 0.068 0.000 1.296 129 F CB 0.204 39.240 39.000 0.060 0.000 1.085 129 F HN 0.530 nan 8.300 nan 0.000 0.584 130 R N 0.399 120.521 120.500 -0.631 0.000 3.224 130 R HA -0.183 4.156 4.340 -0.001 0.000 0.473 130 R C 1.320 177.500 176.300 -0.200 0.000 0.599 130 R CA 1.137 56.916 56.100 -0.534 0.000 1.436 130 R CB -2.294 27.734 30.300 -0.454 0.000 2.091 130 R HN 0.793 nan 8.270 nan 0.000 0.386 131 T N -2.583 111.931 114.554 -0.067 0.000 3.085 131 T HA 0.259 4.608 4.350 -0.001 0.000 0.263 131 T C 1.431 176.172 174.700 0.068 0.000 1.127 131 T CA 1.378 63.484 62.100 0.009 0.000 1.103 131 T CB 0.851 69.767 68.868 0.081 0.000 0.921 131 T HN 0.722 nan 8.240 nan 0.000 0.510 132 G N 1.897 110.742 108.800 0.076 0.000 2.284 132 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.201 132 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.201 132 G C 0.863 175.892 174.900 0.215 0.000 0.998 132 G CA 0.428 45.654 45.100 0.210 0.000 0.651 132 G HN 0.716 nan 8.290 nan 0.000 0.489 133 K N 0.429 120.936 120.400 0.179 0.000 2.044 133 K HA 0.000 4.320 4.320 -0.001 0.000 0.210 133 K C 2.032 178.749 176.600 0.195 0.000 1.049 133 K CA 2.625 59.005 56.287 0.155 0.000 0.927 133 K CB -1.068 31.510 32.500 0.131 0.000 0.713 133 K HN 0.250 nan 8.250 nan 0.000 0.443 134 T N 0.665 115.385 114.554 0.276 0.000 2.904 134 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 134 T C 1.713 176.654 174.700 0.402 0.000 1.059 134 T CA 0.964 63.307 62.100 0.405 0.000 1.137 134 T CB -0.124 69.082 68.868 0.564 0.000 0.879 134 T HN 0.241 nan 8.240 nan 0.000 0.467 135 Q N 0.789 120.734 119.800 0.242 0.000 2.079 135 Q HA 0.106 4.446 4.340 -0.001 0.000 0.200 135 Q C 2.377 178.506 176.000 0.215 0.000 0.974 135 Q CA 1.012 56.925 55.803 0.184 0.000 0.840 135 Q CB -0.574 28.238 28.738 0.123 0.000 0.898 135 Q HN 0.525 nan 8.270 nan 0.000 0.430 136 I N 0.055 120.730 120.570 0.175 0.000 2.226 136 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 136 I C 2.342 178.534 176.117 0.124 0.000 1.100 136 I CA 0.776 62.133 61.300 0.094 0.000 1.374 136 I CB -0.300 37.700 38.000 0.001 0.000 1.057 136 I HN 0.167 nan 8.210 nan 0.000 0.413 137 C N 0.022 119.427 119.300 0.175 0.000 2.413 137 C HA -0.209 4.251 4.460 -0.001 0.000 0.276 137 C C 2.747 177.896 174.990 0.265 0.000 1.248 137 C CA 1.001 60.108 59.018 0.149 0.000 1.742 137 C CB -1.443 26.358 27.740 0.102 0.000 2.017 137 C HN 0.499 nan 8.230 nan 0.000 0.481 138 H N 0.078 119.319 119.070 0.286 0.000 2.389 138 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 138 H C 2.369 177.785 175.328 0.146 0.000 1.081 138 H CA 2.072 58.266 56.048 0.242 0.000 1.345 138 H CB -0.545 29.293 29.762 0.127 0.000 1.393 138 H HN 0.383 nan 8.280 nan 0.000 0.520 139 T N 0.569 115.263 114.554 0.234 0.000 2.708 139 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 139 T C 2.169 176.918 174.700 0.081 0.000 1.037 139 T CA 1.092 63.281 62.100 0.149 0.000 1.146 139 T CB -0.330 68.617 68.868 0.132 0.000 0.865 139 T HN 0.194 nan 8.240 nan 0.000 0.435 140 L N 0.864 122.127 121.223 0.067 0.000 2.131 140 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 140 L C 2.942 179.830 176.870 0.031 0.000 1.092 140 L CA 0.960 55.812 54.840 0.020 0.000 0.759 140 L CB -0.635 41.429 42.059 0.007 0.000 0.903 140 L HN 0.243 nan 8.230 nan 0.000 0.435 141 A N -0.720 122.154 122.820 0.089 0.000 2.125 141 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 141 A C 2.178 179.803 177.584 0.068 0.000 1.156 141 A CA 1.479 53.586 52.037 0.116 0.000 0.671 141 A CB -0.326 18.807 19.000 0.223 0.000 0.794 141 A HN 0.252 nan 8.150 nan 0.000 0.459 142 V N -0.741 119.195 119.914 0.037 0.000 2.690 142 V HA -0.100 4.019 4.120 -0.001 0.000 0.240 142 V C 2.749 178.785 176.094 -0.096 0.000 1.078 142 V CA 1.852 64.150 62.300 -0.004 0.000 1.102 142 V CB -0.835 31.006 31.823 0.031 0.000 0.800 142 V HN 0.714 nan 8.190 nan 0.000 0.479 143 T N -0.411 114.045 114.554 -0.163 0.000 2.929 143 T HA -0.232 4.117 4.350 -0.001 0.000 0.271 143 T C 1.920 176.519 174.700 -0.168 0.000 1.085 143 T CA 1.504 63.431 62.100 -0.288 0.000 1.125 143 T CB -1.237 67.437 68.868 -0.323 0.000 0.874 143 T HN 0.692 nan 8.240 nan 0.000 0.494 144 C N 0.964 120.209 119.300 -0.092 0.000 2.437 144 C HA 0.120 4.579 4.460 -0.001 0.000 0.283 144 C C 2.467 177.418 174.990 -0.064 0.000 1.424 144 C CA -0.012 58.969 59.018 -0.061 0.000 1.782 144 C CB -1.488 26.236 27.740 -0.026 0.000 1.833 144 C HN 0.552 nan 8.230 nan 0.000 0.532 145 Q N 0.509 120.264 119.800 -0.074 0.000 2.424 145 Q HA 0.299 4.638 4.340 -0.001 0.000 0.204 145 Q C 0.587 176.547 176.000 -0.067 0.000 0.933 145 Q CA 0.047 55.810 55.803 -0.066 0.000 0.929 145 Q CB 0.071 28.777 28.738 -0.053 0.000 1.037 145 Q HN 0.688 nan 8.270 nan 0.000 0.511 146 L N 1.774 122.941 121.223 -0.093 0.000 2.473 146 L HA 0.131 4.470 4.340 -0.001 0.000 0.268 146 L C -2.084 174.756 176.870 -0.051 0.000 1.215 146 L CA -1.919 52.871 54.840 -0.082 0.000 0.823 146 L CB -0.068 41.909 42.059 -0.137 0.000 1.099 146 L HN -0.164 nan 8.230 nan 0.000 0.483 147 P HA 0.049 nan 4.420 nan 0.000 0.269 147 P C 0.778 178.067 177.300 -0.019 0.000 1.215 147 P CA 0.041 63.131 63.100 -0.018 0.000 0.780 147 P CB 0.564 32.261 31.700 -0.005 0.000 0.898 148 I N 1.798 122.359 120.570 -0.015 0.000 2.264 148 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 148 I C 1.851 177.964 176.117 -0.007 0.000 1.111 148 I CA 1.700 62.992 61.300 -0.013 0.000 1.382 148 I CB -0.573 37.422 38.000 -0.008 0.000 1.060 148 I HN 0.524 nan 8.210 nan 0.000 0.418 149 D N 1.241 121.640 120.400 -0.001 0.000 2.350 149 D HA -0.196 4.443 4.640 -0.001 0.000 0.216 149 D C 1.721 178.027 176.300 0.011 0.000 0.968 149 D CA 0.789 54.792 54.000 0.005 0.000 0.894 149 D CB -0.180 40.625 40.800 0.008 0.000 0.909 149 D HN 0.417 nan 8.370 nan 0.000 0.520 150 R N -0.427 120.077 120.500 0.008 0.000 2.393 150 R HA 0.250 4.589 4.340 -0.001 0.000 0.244 150 R C 1.024 177.326 176.300 0.003 0.000 0.920 150 R CA 0.440 56.552 56.100 0.021 0.000 1.076 150 R CB 0.801 31.119 30.300 0.031 0.000 1.119 150 R HN 0.297 nan 8.270 nan 0.000 0.524 151 G N 0.293 109.085 108.800 -0.012 0.000 2.144 151 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 151 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 151 G C 0.282 175.149 174.900 -0.055 0.000 0.988 151 G CA -0.262 44.823 45.100 -0.025 0.000 0.659 151 G HN 0.521 nan 8.290 nan 0.000 0.522 152 G N -1.316 107.448 108.800 -0.059 0.000 2.568 152 G HA2 0.657 4.616 3.960 -0.001 0.000 0.293 152 G HA3 0.657 4.616 3.960 -0.001 0.000 0.293 152 G C 0.930 175.803 174.900 -0.044 0.000 1.347 152 G CA -0.073 44.985 45.100 -0.071 0.000 1.039 152 G HN 1.214 nan 8.290 nan 0.000 0.523 153 G N -1.774 107.001 108.800 -0.043 0.000 3.228 153 G HA2 0.351 4.311 3.960 -0.001 0.000 0.245 153 G HA3 0.351 4.311 3.960 -0.001 0.000 0.245 153 G C 0.220 175.104 174.900 -0.027 0.000 1.051 153 G CA 0.199 45.283 45.100 -0.027 0.000 0.809 153 G HN 0.698 nan 8.290 nan 0.000 0.531 154 E N -0.620 119.558 120.200 -0.037 0.000 2.328 154 E HA -0.157 4.193 4.350 -0.001 0.000 0.233 154 E C 0.677 177.248 176.600 -0.049 0.000 1.219 154 E CA 0.281 56.658 56.400 -0.038 0.000 0.717 154 E CB -1.280 28.404 29.700 -0.026 0.000 1.210 154 E HN 0.588 nan 8.360 nan 0.000 0.381 155 G N -0.122 108.640 108.800 -0.062 0.000 2.695 155 G HA2 0.512 4.472 3.960 -0.001 0.000 0.290 155 G HA3 0.512 4.472 3.960 -0.001 0.000 0.290 155 G C -0.859 173.953 174.900 -0.146 0.000 1.410 155 G CA -0.988 44.054 45.100 -0.097 0.000 0.844 155 G HN -0.028 nan 8.290 nan 0.000 0.478 156 K N -0.575 119.641 120.400 -0.307 0.000 2.120 156 K HA 0.640 4.959 4.320 -0.001 0.000 0.245 156 K C 0.308 176.805 176.600 -0.172 0.000 1.024 156 K CA -0.040 56.006 56.287 -0.403 0.000 0.906 156 K CB 1.396 33.317 32.500 -0.964 0.000 1.051 156 K HN 0.634 nan 8.250 nan 0.000 0.491 160 I N 5.348 125.980 120.570 0.104 0.000 2.297 160 I HA 0.240 4.410 4.170 -0.001 0.000 0.291 160 I C -0.369 175.851 176.117 0.172 0.000 1.033 160 I CA -0.283 61.050 61.300 0.054 0.000 1.253 160 I CB 1.032 39.024 38.000 -0.013 0.000 1.396 160 I HN 0.571 nan 8.210 nan 0.000 0.476 161 D N 3.598 124.138 120.400 0.233 0.000 2.181 161 D HA 0.365 5.005 4.640 -0.001 0.000 0.248 161 D C 0.688 177.061 176.300 0.121 0.000 1.020 161 D CA -0.383 53.804 54.000 0.312 0.000 0.891 161 D CB 1.536 42.632 40.800 0.492 0.000 1.187 161 D HN 0.595 nan 8.370 nan 0.000 0.443 162 T N -0.619 113.992 114.554 0.095 0.000 3.041 162 T HA 0.167 4.516 4.350 -0.001 0.000 0.276 162 T C 0.662 175.363 174.700 0.001 0.000 0.948 162 T CA -0.355 61.754 62.100 0.014 0.000 0.885 162 T CB 0.161 69.022 68.868 -0.012 0.000 1.175 162 T HN 0.297 nan 8.240 nan 0.000 0.529 163 E N 1.481 121.702 120.200 0.034 0.000 2.460 163 E HA 0.297 4.646 4.350 -0.001 0.000 0.200 163 E C 1.549 178.119 176.600 -0.049 0.000 1.011 163 E CA 0.633 57.020 56.400 -0.021 0.000 0.912 163 E CB 0.321 29.998 29.700 -0.038 0.000 0.953 163 E HN 0.685 nan 8.360 nan 0.000 0.494 164 G N 2.212 111.022 108.800 0.016 0.000 2.160 164 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.244 164 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.244 164 G C 0.770 175.656 174.900 -0.023 0.000 1.022 164 G CA 0.920 46.027 45.100 0.013 0.000 0.741 164 G HN 0.309 nan 8.290 nan 0.000 0.508 165 T N -2.576 111.975 114.554 -0.004 0.000 3.174 165 T HA 0.511 4.860 4.350 -0.001 0.000 0.269 165 T C 0.415 175.182 174.700 0.111 0.000 1.017 165 T CA -0.308 61.754 62.100 -0.063 0.000 0.899 165 T CB 0.237 68.927 68.868 -0.297 0.000 1.077 165 T HN 0.703 nan 8.240 nan 0.000 0.552 166 F N 3.497 123.405 119.950 -0.070 0.000 2.467 166 F HA 0.555 5.081 4.527 -0.001 0.000 0.362 166 F C 0.057 175.767 175.800 -0.150 0.000 1.090 166 F CA -1.172 56.686 58.000 -0.237 0.000 1.202 166 F CB 0.512 39.054 39.000 -0.765 0.000 1.113 166 F HN -0.097 nan 8.300 nan 0.000 0.541 167 R N 7.506 127.693 120.500 -0.522 0.000 2.467 167 R HA 0.226 4.565 4.340 -0.001 0.000 0.299 167 R C -2.265 173.675 176.300 -0.599 0.000 1.120 167 R CA -1.757 54.053 56.100 -0.483 0.000 0.940 167 R CB 1.168 31.297 30.300 -0.285 0.000 1.161 167 R HN 0.386 nan 8.270 nan 0.000 0.506 168 P HA -0.223 nan 4.420 nan 0.000 0.217 168 P C 1.179 178.358 177.300 -0.201 0.000 1.148 168 P CA 1.215 64.083 63.100 -0.388 0.000 0.828 168 P CB 0.409 31.990 31.700 -0.198 0.000 0.783 169 E N 0.106 120.207 120.200 -0.165 0.000 2.153 169 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 169 E C 2.028 178.578 176.600 -0.083 0.000 0.988 169 E CA 1.177 57.518 56.400 -0.099 0.000 0.811 169 E CB -0.698 28.952 29.700 -0.083 0.000 0.746 169 E HN 0.120 nan 8.360 nan 0.000 0.466 170 R N 1.444 121.878 120.500 -0.110 0.000 2.092 170 R HA 0.012 4.351 4.340 -0.001 0.000 0.231 170 R C 2.536 178.834 176.300 -0.003 0.000 1.119 170 R CA 1.046 57.105 56.100 -0.068 0.000 0.970 170 R CB -0.635 29.583 30.300 -0.137 0.000 0.864 170 R HN 0.277 nan 8.270 nan 0.000 0.440 171 L N -0.016 121.199 121.223 -0.014 0.000 2.046 171 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 171 L C 2.301 179.184 176.870 0.021 0.000 1.077 171 L CA 1.204 56.054 54.840 0.017 0.000 0.747 171 L CB -0.575 41.471 42.059 -0.022 0.000 0.896 171 L HN 0.199 nan 8.230 nan 0.000 0.432 172 L N -0.167 121.053 121.223 -0.005 0.000 2.083 172 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 172 L C 2.914 179.795 176.870 0.018 0.000 1.083 172 L CA 1.150 55.993 54.840 0.006 0.000 0.752 172 L CB -0.730 41.324 42.059 -0.010 0.000 0.899 172 L HN 0.258 nan 8.230 nan 0.000 0.433 173 A N -0.338 122.489 122.820 0.012 0.000 1.898 173 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 173 A C 2.306 179.916 177.584 0.044 0.000 1.181 173 A CA 1.592 53.639 52.037 0.016 0.000 0.620 173 A CB -0.721 18.280 19.000 0.003 0.000 0.819 173 A HN 0.192 nan 8.150 nan 0.000 0.442 174 V N -0.078 119.883 119.914 0.077 0.000 2.427 174 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 174 V C 3.031 179.244 176.094 0.199 0.000 1.051 174 V CA 1.782 64.174 62.300 0.153 0.000 1.048 174 V CB -1.256 30.673 31.823 0.175 0.000 0.666 174 V HN 0.607 nan 8.190 nan 0.000 0.456 175 A N -0.064 122.832 122.820 0.128 0.000 1.883 175 A HA -0.298 4.021 4.320 -0.001 0.000 0.217 175 A C 2.297 179.945 177.584 0.106 0.000 1.186 175 A CA 2.122 54.231 52.037 0.119 0.000 0.624 175 A CB -0.543 18.497 19.000 0.067 0.000 0.822 175 A HN 0.637 nan 8.150 nan 0.000 0.444 176 E N -0.269 119.968 120.200 0.062 0.000 2.077 176 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 176 E C 2.262 178.869 176.600 0.010 0.000 0.989 176 E CA 1.291 57.710 56.400 0.031 0.000 0.800 176 E CB -0.199 29.508 29.700 0.012 0.000 0.746 176 E HN 0.600 nan 8.360 nan 0.000 0.452 177 R N -0.637 119.858 120.500 -0.008 0.000 2.091 177 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 177 R C 1.244 177.408 176.300 -0.226 0.000 1.136 177 R CA 1.695 57.718 56.100 -0.130 0.000 0.959 177 R CB -0.271 29.924 30.300 -0.175 0.000 0.856 177 R HN 0.294 nan 8.270 nan 0.000 0.437 178 Y N -0.287 120.018 120.300 0.010 0.000 2.461 178 Y HA 0.264 4.813 4.550 -0.001 0.000 0.277 178 Y C 1.235 177.139 175.900 0.006 0.000 1.182 178 Y CA 0.549 58.654 58.100 0.009 0.000 1.276 178 Y CB 0.752 39.219 38.460 0.011 0.000 1.087 178 Y HN 0.423 nan 8.280 nan 0.000 0.519 179 G N 0.919 109.777 108.800 0.097 0.000 2.198 179 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.260 179 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.260 179 G C -0.133 174.809 174.900 0.070 0.000 1.025 179 G CA 0.147 45.286 45.100 0.064 0.000 0.769 179 G HN 0.295 nan 8.290 nan 0.000 0.507 180 L N 0.095 121.369 121.223 0.085 0.000 2.352 180 L HA 0.629 4.968 4.340 -0.001 0.000 0.269 180 L C 1.225 178.120 176.870 0.042 0.000 1.034 180 L CA -0.682 54.194 54.840 0.060 0.000 0.806 180 L CB 1.759 43.856 42.059 0.063 0.000 1.244 180 L HN 0.210 nan 8.230 nan 0.000 0.447 181 S N 0.699 116.416 115.700 0.028 0.000 2.481 181 S HA 0.085 4.554 4.470 -0.001 0.000 0.282 181 S C 1.244 175.858 174.600 0.022 0.000 1.243 181 S CA -0.011 58.202 58.200 0.021 0.000 1.078 181 S CB 0.854 64.063 63.200 0.014 0.000 0.916 181 S HN 0.777 nan 8.310 nan 0.000 0.495 182 G N 3.773 112.586 108.800 0.021 0.000 2.418 182 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 182 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 182 G C 1.726 176.636 174.900 0.018 0.000 1.158 182 G CA 0.977 46.090 45.100 0.020 0.000 0.771 182 G HN 0.940 nan 8.290 nan 0.000 0.545 183 S N 0.985 116.694 115.700 0.015 0.000 2.368 183 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 183 S C 1.827 176.436 174.600 0.015 0.000 1.030 183 S CA 1.646 59.855 58.200 0.015 0.000 0.999 183 S CB -0.353 62.855 63.200 0.012 0.000 0.844 183 S HN 0.269 nan 8.310 nan 0.000 0.459 184 D N 1.550 121.957 120.400 0.011 0.000 2.117 184 D HA -0.023 4.616 4.640 -0.001 0.000 0.197 184 D C 2.175 178.479 176.300 0.007 0.000 0.987 184 D CA 1.012 55.016 54.000 0.006 0.000 0.829 184 D CB -0.665 40.136 40.800 0.001 0.000 0.961 184 D HN 0.307 nan 8.370 nan 0.000 0.460 185 V N 1.167 121.090 119.914 0.014 0.000 2.287 185 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 185 V C 2.623 178.737 176.094 0.033 0.000 1.053 185 V CA 1.224 63.536 62.300 0.020 0.000 1.027 185 V CB -0.445 31.395 31.823 0.028 0.000 0.646 185 V HN 0.229 nan 8.190 nan 0.000 0.447 186 L N -0.383 120.861 121.223 0.036 0.000 2.093 186 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 186 L C 2.251 179.157 176.870 0.060 0.000 1.085 186 L CA 1.428 56.301 54.840 0.054 0.000 0.755 186 L CB -0.758 41.327 42.059 0.043 0.000 0.904 186 L HN 0.346 nan 8.230 nan 0.000 0.435 187 D N -0.069 120.354 120.400 0.038 0.000 2.310 187 D HA -0.112 4.528 4.640 -0.001 0.000 0.212 187 D C 1.385 177.696 176.300 0.019 0.000 0.965 187 D CA 0.820 54.839 54.000 0.031 0.000 0.879 187 D CB -0.142 40.667 40.800 0.016 0.000 0.921 187 D HN 0.300 nan 8.370 nan 0.000 0.510 188 N N 0.029 118.733 118.700 0.007 0.000 2.270 188 N HA 0.029 4.769 4.740 -0.001 0.000 0.198 188 N C -0.478 175.030 175.510 -0.002 0.000 1.117 188 N CA 0.083 53.112 53.050 -0.035 0.000 0.845 188 N CB 1.613 40.063 38.487 -0.062 0.000 0.980 188 N HN -0.028 nan 8.380 nan 0.000 0.486 189 V N 1.174 121.133 119.914 0.075 0.000 2.378 189 V HA 0.557 4.676 4.120 -0.001 0.000 0.288 189 V C -0.116 176.079 176.094 0.168 0.000 1.016 189 V CA -1.195 61.194 62.300 0.148 0.000 0.840 189 V CB 1.244 33.195 31.823 0.214 0.000 0.994 189 V HN 0.089 nan 8.190 nan 0.000 0.431 190 A N 5.247 128.183 122.820 0.194 0.000 2.289 190 A HA 0.741 5.061 4.320 -0.001 0.000 0.298 190 A C -1.100 176.549 177.584 0.107 0.000 1.208 190 A CA -0.307 51.824 52.037 0.158 0.000 0.845 190 A CB 0.445 19.561 19.000 0.194 0.000 1.125 190 A HN 0.904 nan 8.150 nan 0.000 0.517 191 Y N 1.954 122.173 120.300 -0.134 0.000 2.446 191 Y HA 0.675 5.224 4.550 -0.001 0.000 0.345 191 Y C -0.317 175.468 175.900 -0.192 0.000 0.984 191 Y CA -0.731 57.167 58.100 -0.336 0.000 1.058 191 Y CB 1.750 39.730 38.460 -0.801 0.000 1.220 191 Y HN 1.005 nan 8.280 nan 0.000 0.455 192 A N 5.924 128.187 122.820 -0.929 0.000 2.549 192 A HA 0.718 5.038 4.320 -0.001 0.000 0.297 192 A C -1.718 175.396 177.584 -0.783 0.000 1.061 192 A CA -1.012 50.562 52.037 -0.772 0.000 0.690 192 A CB 1.600 20.408 19.000 -0.320 0.000 1.287 192 A HN 0.847 nan 8.150 nan 0.000 0.402 193 R N 1.790 122.009 120.500 -0.468 0.000 2.343 193 R HA 0.647 4.986 4.340 -0.001 0.000 0.320 193 R C -0.173 176.199 176.300 0.120 0.000 0.956 193 R CA -0.224 55.782 56.100 -0.158 0.000 0.836 193 R CB 1.301 31.559 30.300 -0.071 0.000 1.151 193 R HN 1.077 nan 8.270 nan 0.000 0.450 194 A N 4.297 127.134 122.820 0.028 0.000 2.409 194 A HA 0.216 4.535 4.320 -0.001 0.000 0.267 194 A C -0.080 177.683 177.584 0.297 0.000 1.127 194 A CA -0.302 51.798 52.037 0.104 0.000 0.795 194 A CB 0.036 18.976 19.000 -0.099 0.000 1.061 194 A HN 0.832 nan 8.150 nan 0.000 0.502 195 F N 1.089 121.215 119.950 0.294 0.000 2.473 195 F HA 0.099 4.626 4.527 -0.000 0.000 0.294 195 F C 1.105 176.905 175.800 0.001 0.000 1.103 195 F CA 1.079 59.130 58.000 0.084 0.000 1.442 195 F CB -0.211 38.788 39.000 -0.003 0.000 1.097 195 F HN 0.816 nan 8.300 nan 0.000 0.547 196 N N -3.555 115.255 118.700 0.183 0.000 3.106 196 N HA 0.123 4.862 4.740 -0.001 0.000 0.253 196 N C 0.372 175.818 175.510 -0.107 0.000 1.506 196 N CA 0.001 53.046 53.050 -0.009 0.000 0.876 196 N CB 0.293 38.775 38.487 -0.008 0.000 1.452 196 N HN -0.175 nan 8.380 nan 0.000 0.542 197 T N -4.011 110.369 114.554 -0.290 0.000 2.833 197 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 197 T C 0.657 175.250 174.700 -0.179 0.000 1.054 197 T CA 1.515 63.344 62.100 -0.451 0.000 1.135 197 T CB -0.489 67.829 68.868 -0.917 0.000 0.869 197 T HN 0.435 nan 8.240 nan 0.000 0.466 198 D N 0.574 120.914 120.400 -0.100 0.000 2.117 198 D HA -0.091 4.548 4.640 -0.001 0.000 0.198 198 D C 1.872 178.257 176.300 0.141 0.000 0.982 198 D CA 1.175 55.213 54.000 0.063 0.000 0.828 198 D CB -0.592 40.229 40.800 0.035 0.000 0.967 198 D HN 0.641 nan 8.370 nan 0.000 0.464 199 H N 0.555 119.621 119.070 -0.006 0.000 2.353 199 H HA -0.101 4.454 4.556 -0.001 0.000 0.300 199 H C 2.113 177.458 175.328 0.028 0.000 1.090 199 H CA 1.340 57.392 56.048 0.006 0.000 1.327 199 H CB 0.332 30.096 29.762 0.004 0.000 1.383 199 H HN 0.120 nan 8.280 nan 0.000 0.508 200 Q N -0.059 119.698 119.800 -0.071 0.000 2.096 200 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 200 Q C 1.982 177.989 176.000 0.011 0.000 0.982 200 Q CA 2.238 57.941 55.803 -0.168 0.000 0.850 200 Q CB 0.104 28.660 28.738 -0.304 0.000 0.901 200 Q HN 0.384 nan 8.270 nan 0.000 0.422 201 T N 0.526 115.159 114.554 0.132 0.000 2.896 201 T HA -0.120 4.230 4.350 -0.001 0.000 0.263 201 T C 1.608 176.465 174.700 0.261 0.000 1.050 201 T CA 0.953 63.244 62.100 0.318 0.000 1.140 201 T CB -0.092 68.976 68.868 0.333 0.000 0.877 201 T HN 0.280 nan 8.240 nan 0.000 0.457 202 Q N 0.867 120.802 119.800 0.226 0.000 2.170 202 Q HA -0.025 4.315 4.340 -0.001 0.000 0.203 202 Q C 2.226 178.343 176.000 0.195 0.000 0.976 202 Q CA 1.184 57.141 55.803 0.256 0.000 0.858 202 Q CB -0.505 28.355 28.738 0.203 0.000 0.907 202 Q HN 0.511 nan 8.270 nan 0.000 0.433 203 L N 0.265 121.522 121.223 0.057 0.000 2.187 203 L HA -0.184 4.156 4.340 -0.001 0.000 0.213 203 L C 2.364 179.234 176.870 0.000 0.000 1.100 203 L CA 0.577 55.403 54.840 -0.023 0.000 0.765 203 L CB -0.337 41.625 42.059 -0.162 0.000 0.904 203 L HN 0.217 nan 8.230 nan 0.000 0.437 204 L N -2.038 119.200 121.223 0.024 0.000 2.201 204 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 204 L C 2.386 179.165 176.870 -0.153 0.000 1.105 204 L CA 1.098 55.883 54.840 -0.092 0.000 0.775 204 L CB -0.524 41.444 42.059 -0.152 0.000 0.913 204 L HN 0.219 nan 8.230 nan 0.000 0.440 205 Y N 0.488 120.781 120.300 -0.011 0.000 2.220 205 Y HA -0.213 4.336 4.550 -0.001 0.000 0.291 205 Y C 2.819 178.698 175.900 -0.035 0.000 1.129 205 Y CA 1.260 59.354 58.100 -0.011 0.000 1.161 205 Y CB -0.260 38.202 38.460 0.004 0.000 0.997 205 Y HN 0.185 nan 8.280 nan 0.000 0.522 206 Q N -0.516 119.345 119.800 0.103 0.000 2.084 206 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 206 Q C 2.572 178.525 176.000 -0.078 0.000 0.978 206 Q CA 1.270 57.082 55.803 0.015 0.000 0.844 206 Q CB -0.407 28.332 28.738 0.002 0.000 0.898 206 Q HN 0.501 nan 8.270 nan 0.000 0.426 207 A N 0.885 123.629 122.820 -0.126 0.000 1.883 207 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 207 A C 2.308 179.698 177.584 -0.324 0.000 1.186 207 A CA 1.935 53.819 52.037 -0.253 0.000 0.624 207 A CB -0.675 18.183 19.000 -0.237 0.000 0.822 207 A HN 0.275 nan 8.150 nan 0.000 0.444 208 S N -0.092 115.485 115.700 -0.205 0.000 2.368 208 S HA 0.144 4.614 4.470 -0.001 0.000 0.225 208 S C 1.429 175.927 174.600 -0.171 0.000 1.030 208 S CA 0.630 58.731 58.200 -0.165 0.000 0.999 208 S CB -0.624 62.604 63.200 0.047 0.000 0.844 208 S HN 0.869 nan 8.310 nan 0.000 0.459 213 E N 0.637 120.845 120.200 0.014 0.000 2.122 213 E HA 0.130 4.480 4.350 -0.001 0.000 0.190 213 E C 0.381 177.008 176.600 0.045 0.000 0.977 213 E CA 1.152 57.572 56.400 0.033 0.000 0.820 213 E CB 0.325 30.044 29.700 0.031 0.000 0.770 213 E HN 0.541 nan 8.360 nan 0.000 0.462 214 S N -0.354 115.392 115.700 0.077 0.000 2.599 214 S HA 0.363 4.832 4.470 -0.001 0.000 0.287 214 S C -0.593 174.052 174.600 0.075 0.000 1.105 214 S CA -0.881 57.352 58.200 0.054 0.000 0.899 214 S CB 2.413 65.628 63.200 0.024 0.000 1.100 214 S HN 0.063 nan 8.310 nan 0.000 0.482 215 R N 1.308 121.797 120.500 -0.018 0.000 2.248 215 R HA 0.315 4.655 4.340 -0.001 0.000 0.328 215 R C -1.633 174.602 176.300 -0.109 0.000 1.067 215 R CA 0.042 56.139 56.100 -0.006 0.000 0.924 215 R CB 0.071 30.359 30.300 -0.021 0.000 1.013 215 R HN 0.629 nan 8.270 nan 0.000 0.454 216 Y N 1.938 122.203 120.300 -0.059 0.000 2.446 216 Y HA 0.441 4.990 4.550 -0.001 0.000 0.338 216 Y C 0.693 176.573 175.900 -0.034 0.000 1.055 216 Y CA -0.168 57.897 58.100 -0.058 0.000 1.101 216 Y CB 2.377 40.776 38.460 -0.102 0.000 1.221 216 Y HN 0.739 nan 8.280 nan 0.000 0.460 217 A N 1.883 124.762 122.820 0.099 0.000 2.287 217 A HA 0.415 4.734 4.320 -0.001 0.000 0.214 217 A C -0.778 176.842 177.584 0.060 0.000 1.228 217 A CA 0.207 52.279 52.037 0.057 0.000 0.939 217 A CB 0.482 19.487 19.000 0.009 0.000 0.992 217 A HN 0.528 nan 8.150 nan 0.000 0.502 218 L N -0.454 120.825 121.223 0.093 0.000 2.482 218 L HA 0.754 5.093 4.340 -0.001 0.000 0.263 218 L C -1.975 174.927 176.870 0.054 0.000 0.957 218 L CA -0.681 54.191 54.840 0.053 0.000 0.836 218 L CB 2.224 44.302 42.059 0.031 0.000 1.324 218 L HN 0.095 nan 8.230 nan 0.000 0.406 219 L N 5.585 126.800 121.223 -0.014 0.000 2.376 219 L HA 0.698 5.037 4.340 -0.001 0.000 0.275 219 L C -1.580 175.233 176.870 -0.095 0.000 0.987 219 L CA -0.233 54.572 54.840 -0.058 0.000 0.828 219 L CB 1.455 43.458 42.059 -0.094 0.000 1.249 219 L HN 0.464 nan 8.230 nan 0.000 0.409 220 I N 5.978 126.460 120.570 -0.148 0.000 2.412 220 I HA 0.471 4.640 4.170 -0.001 0.000 0.296 220 I C -0.585 175.390 176.117 -0.235 0.000 0.987 220 I CA -0.642 60.496 61.300 -0.269 0.000 1.180 220 I CB 1.947 39.586 38.000 -0.600 0.000 1.340 220 I HN 0.325 nan 8.210 nan 0.000 0.455 221 V N 5.001 124.820 119.914 -0.158 0.000 2.398 221 V HA 0.281 4.400 4.120 -0.001 0.000 0.282 221 V C -0.854 175.210 176.094 -0.050 0.000 1.014 221 V CA -0.505 61.769 62.300 -0.044 0.000 0.838 221 V CB 1.753 33.640 31.823 0.107 0.000 1.018 221 V HN 0.707 nan 8.190 nan 0.000 0.432 222 D N 3.098 123.474 120.400 -0.041 0.000 2.440 222 D HA 0.433 5.073 4.640 -0.001 0.000 0.252 222 D C -0.337 176.019 176.300 0.093 0.000 1.180 222 D CA 0.105 54.123 54.000 0.030 0.000 0.894 222 D CB 1.859 42.692 40.800 0.055 0.000 1.111 222 D HN 0.479 nan 8.370 nan 0.000 0.544 223 S N 2.294 118.027 115.700 0.056 0.000 2.593 223 S HA 0.674 5.144 4.470 -0.001 0.000 0.297 223 S C 1.076 175.691 174.600 0.026 0.000 1.112 223 S CA -0.143 58.076 58.200 0.031 0.000 1.043 223 S CB 1.560 64.781 63.200 0.035 0.000 1.054 223 S HN 0.450 nan 8.310 nan 0.000 0.516 224 A N 2.128 124.969 122.820 0.036 0.000 2.119 224 A HA 0.124 4.444 4.320 -0.001 0.000 0.216 224 A C 1.828 179.467 177.584 0.092 0.000 1.152 224 A CA 1.470 53.558 52.037 0.085 0.000 0.708 224 A CB -0.759 18.345 19.000 0.172 0.000 0.805 224 A HN 1.059 nan 8.150 nan 0.000 0.460 225 T N -5.033 109.574 114.554 0.089 0.000 2.959 225 T HA 0.454 4.803 4.350 -0.001 0.000 0.254 225 T C 1.834 176.639 174.700 0.174 0.000 1.003 225 T CA 0.936 63.134 62.100 0.163 0.000 0.950 225 T CB -0.088 68.823 68.868 0.070 0.000 1.090 225 T HN 0.397 nan 8.240 nan 0.000 0.503 226 A N 2.514 125.385 122.820 0.086 0.000 1.903 226 A HA 0.029 4.348 4.320 -0.001 0.000 0.219 226 A C 2.222 179.821 177.584 0.025 0.000 1.191 226 A CA 1.681 53.750 52.037 0.053 0.000 0.638 226 A CB -1.132 17.884 19.000 0.027 0.000 0.823 226 A HN 0.556 nan 8.150 nan 0.000 0.451 227 L N -2.270 118.932 121.223 -0.035 0.000 2.362 227 L HA -0.147 4.192 4.340 -0.001 0.000 0.219 227 L C 2.017 178.762 176.870 -0.210 0.000 1.134 227 L CA 0.804 55.554 54.840 -0.150 0.000 0.807 227 L CB -0.455 41.452 42.059 -0.253 0.000 0.927 227 L HN 0.485 nan 8.230 nan 0.000 0.447 228 Y N -0.650 119.619 120.300 -0.052 0.000 2.544 228 Y HA 0.066 4.615 4.550 -0.001 0.000 0.286 228 Y C 1.847 177.736 175.900 -0.018 0.000 1.141 228 Y CA 0.203 58.279 58.100 -0.039 0.000 1.299 228 Y CB 0.061 38.506 38.460 -0.024 0.000 1.030 228 Y HN 0.109 nan 8.280 nan 0.000 0.543 238 L N 1.807 123.055 121.223 0.041 0.000 2.012 238 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 238 L C 2.141 179.040 176.870 0.050 0.000 1.073 238 L CA 3.272 58.140 54.840 0.047 0.000 0.748 238 L CB -0.965 41.116 42.059 0.037 0.000 0.891 238 L HN 0.391 nan 8.230 nan 0.000 0.431 239 S N -0.515 115.210 115.700 0.042 0.000 2.399 239 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 239 S C 2.106 176.741 174.600 0.057 0.000 1.022 239 S CA 0.824 59.049 58.200 0.042 0.000 0.983 239 S CB -1.042 62.179 63.200 0.035 0.000 0.803 239 S HN 0.560 nan 8.310 nan 0.000 0.480 240 A N 2.542 125.401 122.820 0.065 0.000 1.898 240 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 240 A C 2.425 180.088 177.584 0.132 0.000 1.181 240 A CA 1.240 53.329 52.037 0.087 0.000 0.620 240 A CB -0.569 18.474 19.000 0.071 0.000 0.819 240 A HN 0.563 nan 8.150 nan 0.000 0.442 241 R N -0.234 120.344 120.500 0.130 0.000 2.092 241 R HA -0.037 4.302 4.340 -0.001 0.000 0.231 241 R C 1.054 177.423 176.300 0.115 0.000 1.119 241 R CA 0.750 56.976 56.100 0.209 0.000 0.970 241 R CB -0.259 30.176 30.300 0.225 0.000 0.864 241 R HN 0.670 nan 8.270 nan 0.000 0.440 245 L N 2.523 123.746 121.223 0.000 0.000 2.056 245 L HA 0.165 4.504 4.340 -0.001 0.000 0.207 245 L C 2.533 179.387 176.870 -0.026 0.000 1.078 245 L CA 2.571 57.245 54.840 -0.276 0.000 0.749 245 L CB -1.017 40.585 42.059 -0.762 0.000 0.901 245 L HN 0.317 nan 8.230 nan 0.000 0.433 246 A N -0.282 122.519 122.820 -0.031 0.000 1.908 246 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 246 A C 2.461 180.046 177.584 0.002 0.000 1.181 246 A CA 1.952 53.986 52.037 -0.005 0.000 0.627 246 A CB -0.651 18.347 19.000 -0.003 0.000 0.818 246 A HN 0.492 nan 8.150 nan 0.000 0.445 247 R N -1.073 119.425 120.500 -0.002 0.000 2.081 247 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 247 R C 1.792 178.084 176.300 -0.013 0.000 1.131 247 R CA 1.891 57.974 56.100 -0.028 0.000 0.960 247 R CB -0.965 29.294 30.300 -0.068 0.000 0.856 247 R HN 0.486 nan 8.270 nan 0.000 0.436 248 F N 0.584 120.470 119.950 -0.108 0.000 2.095 248 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 248 F C 1.614 177.376 175.800 -0.063 0.000 1.104 248 F CA 1.697 59.659 58.000 -0.063 0.000 1.232 248 F CB -0.286 38.735 39.000 0.034 0.000 0.987 248 F HN 0.034 nan 8.300 nan 0.000 0.475 249 L N -0.221 120.971 121.223 -0.052 0.000 2.141 249 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 249 L C 1.789 178.545 176.870 -0.190 0.000 1.094 249 L CA 0.750 55.502 54.840 -0.148 0.000 0.763 249 L CB -0.647 41.402 42.059 -0.017 0.000 0.908 249 L HN -0.021 nan 8.230 nan 0.000 0.437 253 L N 1.364 122.450 121.223 -0.229 0.000 2.083 253 L HA -0.073 4.266 4.340 -0.001 0.000 0.209 253 L C 2.471 179.224 176.870 -0.195 0.000 1.083 253 L CA 2.089 56.799 54.840 -0.216 0.000 0.752 253 L CB -0.444 41.459 42.059 -0.260 0.000 0.899 253 L HN 0.196 nan 8.230 nan 0.000 0.433 254 R N -0.532 119.855 120.500 -0.189 0.000 2.081 254 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 254 R C 2.168 178.373 176.300 -0.158 0.000 1.131 254 R CA 1.713 57.710 56.100 -0.172 0.000 0.960 254 R CB -0.689 29.511 30.300 -0.166 0.000 0.856 254 R HN 0.457 nan 8.270 nan 0.000 0.436 255 L N -0.427 120.724 121.223 -0.120 0.000 2.046 255 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 255 L C 2.449 179.332 176.870 0.022 0.000 1.077 255 L CA 1.393 56.238 54.840 0.008 0.000 0.747 255 L CB -0.652 41.406 42.059 -0.002 0.000 0.896 255 L HN 0.333 nan 8.230 nan 0.000 0.432 256 A N -0.216 122.572 122.820 -0.053 0.000 1.902 256 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 256 A C 1.914 179.461 177.584 -0.063 0.000 1.181 256 A CA 1.958 53.969 52.037 -0.043 0.000 0.623 256 A CB -0.462 18.492 19.000 -0.077 0.000 0.818 256 A HN 0.360 nan 8.150 nan 0.000 0.443 257 D N -0.725 119.607 120.400 -0.113 0.000 2.097 257 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 257 D C 1.962 178.161 176.300 -0.168 0.000 0.984 257 D CA 1.639 55.562 54.000 -0.128 0.000 0.826 257 D CB -0.318 40.394 40.800 -0.146 0.000 0.973 257 D HN 0.523 nan 8.370 nan 0.000 0.460 258 E N -0.219 119.820 120.200 -0.269 0.000 2.047 258 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 258 E C 1.442 177.703 176.600 -0.565 0.000 0.987 258 E CA 1.085 57.181 56.400 -0.506 0.000 0.799 258 E CB -0.207 29.002 29.700 -0.819 0.000 0.752 258 E HN 0.227 nan 8.360 nan 0.000 0.449 259 F N -1.135 118.783 119.950 -0.054 0.000 2.721 259 F HA 0.366 4.892 4.527 -0.001 0.000 0.301 259 F C 1.521 177.308 175.800 -0.022 0.000 1.096 259 F CA 0.429 58.408 58.000 -0.034 0.000 1.308 259 F CB 0.550 39.527 39.000 -0.038 0.000 1.086 259 F HN 0.169 nan 8.300 nan 0.000 0.587 260 G N 1.516 110.369 108.800 0.088 0.000 2.198 260 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.260 260 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.260 260 G C 0.143 175.082 174.900 0.065 0.000 1.025 260 G CA 0.249 45.380 45.100 0.053 0.000 0.769 260 G HN 0.460 nan 8.290 nan 0.000 0.507 261 V N -2.568 117.396 119.914 0.083 0.000 2.863 261 V HA 0.918 5.038 4.120 -0.001 0.000 0.307 261 V C 0.735 176.840 176.094 0.019 0.000 1.061 261 V CA -0.625 61.710 62.300 0.059 0.000 1.024 261 V CB 1.659 33.521 31.823 0.065 0.000 1.049 261 V HN 1.675 nan 8.190 nan 0.000 0.471 262 A N 2.924 125.749 122.820 0.008 0.000 2.328 262 A HA 0.691 5.011 4.320 -0.001 0.000 0.284 262 A C -0.279 177.288 177.584 -0.027 0.000 1.160 262 A CA -0.452 51.578 52.037 -0.012 0.000 0.818 262 A CB 0.629 19.621 19.000 -0.013 0.000 1.087 262 A HN 1.191 nan 8.150 nan 0.000 0.504 263 V N 3.855 123.742 119.914 -0.044 0.000 2.378 263 V HA 0.391 4.511 4.120 -0.001 0.000 0.288 263 V C -0.426 175.627 176.094 -0.068 0.000 1.016 263 V CA -0.397 61.863 62.300 -0.066 0.000 0.840 263 V CB 1.409 33.179 31.823 -0.088 0.000 0.994 263 V HN 0.626 nan 8.190 nan 0.000 0.431 264 V N 6.996 126.863 119.914 -0.079 0.000 2.409 264 V HA 0.591 4.710 4.120 -0.001 0.000 0.291 264 V C -0.178 175.857 176.094 -0.097 0.000 1.020 264 V CA -0.452 61.798 62.300 -0.083 0.000 0.848 264 V CB 1.615 33.388 31.823 -0.083 0.000 0.990 264 V HN 0.811 nan 8.190 nan 0.000 0.430 265 I N 2.213 122.728 120.570 -0.093 0.000 2.785 265 I HA 0.934 5.104 4.170 -0.001 0.000 0.302 265 I C -0.038 176.002 176.117 -0.129 0.000 1.069 265 I CA -0.486 60.762 61.300 -0.087 0.000 1.045 265 I CB 2.755 40.727 38.000 -0.048 0.000 1.236 265 I HN 0.616 nan 8.210 nan 0.000 0.429 266 T N 0.767 115.254 114.554 -0.111 0.000 2.918 266 T HA 0.579 4.928 4.350 -0.001 0.000 0.286 266 T C -0.542 174.040 174.700 -0.197 0.000 1.026 266 T CA -0.614 61.398 62.100 -0.147 0.000 1.031 266 T CB 1.886 70.730 68.868 -0.039 0.000 1.046 266 T HN 0.796 nan 8.240 nan 0.000 0.479 294 H N 1.556 120.636 119.070 0.017 0.000 2.771 294 H HA 0.396 4.951 4.556 -0.001 0.000 0.364 294 H C 1.525 176.862 175.328 0.014 0.000 1.133 294 H CA 0.739 56.790 56.048 0.006 0.000 1.423 294 H CB 1.606 31.363 29.762 -0.009 0.000 1.425 294 H HN 0.918 nan 8.280 nan 0.000 0.606 295 A N 2.945 125.449 122.820 -0.526 0.000 1.978 295 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 295 A C 2.361 179.936 177.584 -0.014 0.000 1.170 295 A CA 1.994 53.883 52.037 -0.245 0.000 0.636 295 A CB -0.694 18.116 19.000 -0.318 0.000 0.810 295 A HN 0.754 nan 8.150 nan 0.000 0.448 296 S N -1.386 114.445 115.700 0.219 0.000 2.527 296 S HA 0.051 4.521 4.470 -0.001 0.000 0.222 296 S C 0.731 175.416 174.600 0.141 0.000 0.985 296 S CA 0.572 58.898 58.200 0.210 0.000 0.921 296 S CB -0.643 62.709 63.200 0.253 0.000 0.772 296 S HN 0.337 nan 8.310 nan 0.000 0.529 297 T N 3.349 117.993 114.554 0.151 0.000 2.870 297 T HA 0.310 4.659 4.350 -0.001 0.000 0.300 297 T C -0.234 174.519 174.700 0.088 0.000 0.989 297 T CA 0.204 62.363 62.100 0.099 0.000 1.139 297 T CB 0.999 69.931 68.868 0.106 0.000 0.920 297 T HN 0.217 nan 8.240 nan 0.000 0.537 298 T N 5.242 119.838 114.554 0.070 0.000 2.749 298 T HA 0.373 4.723 4.350 -0.001 0.000 0.287 298 T C 0.289 175.043 174.700 0.090 0.000 0.970 298 T CA -0.621 61.525 62.100 0.077 0.000 0.980 298 T CB 0.601 69.499 68.868 0.049 0.000 0.924 298 T HN 0.356 nan 8.240 nan 0.000 0.456 299 R N 3.002 123.589 120.500 0.144 0.000 2.338 299 R HA 0.550 4.889 4.340 -0.001 0.000 0.317 299 R C -0.746 175.635 176.300 0.134 0.000 0.968 299 R CA -0.617 55.581 56.100 0.164 0.000 0.849 299 R CB 1.088 31.549 30.300 0.268 0.000 1.128 299 R HN 0.488 nan 8.270 nan 0.000 0.448 300 L N 4.050 125.294 121.223 0.036 0.000 2.322 300 L HA 0.455 4.794 4.340 -0.001 0.000 0.281 300 L C -1.012 175.845 176.870 -0.020 0.000 1.014 300 L CA -0.951 53.928 54.840 0.065 0.000 0.815 300 L CB 1.149 43.234 42.059 0.043 0.000 1.247 300 L HN 0.498 nan 8.230 nan 0.000 0.421 301 Y N 3.760 124.195 120.300 0.225 0.000 2.356 301 Y HA 0.493 5.042 4.550 -0.002 0.000 0.334 301 Y C -0.030 175.984 175.900 0.190 0.000 0.958 301 Y CA -0.498 57.744 58.100 0.237 0.000 1.196 301 Y CB 1.185 39.768 38.460 0.204 0.000 1.137 301 Y HN 0.349 nan 8.280 nan 0.000 0.485 302 L N 5.432 126.829 121.223 0.289 0.000 2.325 302 L HA 0.740 5.079 4.340 -0.001 0.000 0.279 302 L C -0.075 176.914 176.870 0.198 0.000 1.054 302 L CA -0.895 54.098 54.840 0.254 0.000 0.804 302 L CB 1.543 43.759 42.059 0.261 0.000 1.200 302 L HN 0.647 nan 8.230 nan 0.000 0.436 303 R N 1.012 121.594 120.500 0.136 0.000 2.799 303 R HA 0.541 4.880 4.340 -0.001 0.000 0.270 303 R C -1.322 174.981 176.300 0.004 0.000 1.010 303 R CA -1.181 54.966 56.100 0.078 0.000 0.916 303 R CB 1.788 32.135 30.300 0.079 0.000 1.228 303 R HN 0.360 nan 8.270 nan 0.000 0.469 304 K N 0.469 120.862 120.400 -0.012 0.000 2.270 304 K HA 0.391 4.710 4.320 -0.001 0.000 0.276 304 K C -0.367 176.193 176.600 -0.067 0.000 1.023 304 K CA -0.056 56.196 56.287 -0.058 0.000 0.955 304 K CB 1.154 33.627 32.500 -0.045 0.000 0.975 304 K HN 0.731 nan 8.250 nan 0.000 0.471 305 G N 2.350 111.086 108.800 -0.106 0.000 2.932 305 G HA2 0.313 4.272 3.960 -0.001 0.000 0.283 305 G HA3 0.313 4.272 3.960 -0.001 0.000 0.283 305 G C -1.190 173.661 174.900 -0.081 0.000 1.336 305 G CA -0.899 44.145 45.100 -0.093 0.000 1.056 305 G HN 0.697 nan 8.290 nan 0.000 0.522 306 R N -0.392 120.068 120.500 -0.066 0.000 2.537 306 R HA 0.429 4.768 4.340 -0.001 0.000 0.280 306 R C 1.349 177.611 176.300 -0.064 0.000 1.058 306 R CA 1.288 57.355 56.100 -0.055 0.000 1.057 306 R CB -0.085 30.190 30.300 -0.041 0.000 0.973 306 R HN 1.262 nan 8.270 nan 0.000 0.438 307 G N 3.285 112.052 108.800 -0.056 0.000 2.622 307 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.307 307 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.307 307 G C 0.511 175.365 174.900 -0.076 0.000 1.226 307 G CA 0.558 45.624 45.100 -0.058 0.000 0.997 307 G HN 0.802 nan 8.290 nan 0.000 0.551 308 E N 1.897 122.051 120.200 -0.076 0.000 2.489 308 E HA 0.103 4.453 4.350 -0.001 0.000 0.193 308 E C 1.368 177.886 176.600 -0.137 0.000 1.057 308 E CA 1.299 57.644 56.400 -0.091 0.000 0.866 308 E CB -0.853 28.809 29.700 -0.063 0.000 0.916 308 E HN 1.057 nan 8.360 nan 0.000 0.500 309 T N -0.377 114.089 114.554 -0.146 0.000 2.904 309 T HA 0.547 4.896 4.350 -0.001 0.000 0.290 309 T C 0.251 174.759 174.700 -0.321 0.000 1.018 309 T CA -0.796 61.175 62.100 -0.215 0.000 1.075 309 T CB 1.653 70.436 68.868 -0.143 0.000 0.986 309 T HN -0.069 nan 8.240 nan 0.000 0.523 310 R N 1.277 121.434 120.500 -0.571 0.000 2.799 310 R HA 0.620 4.959 4.340 -0.001 0.000 0.270 310 R C -0.935 175.025 176.300 -0.567 0.000 1.010 310 R CA -0.850 54.849 56.100 -0.670 0.000 0.916 310 R CB 1.899 31.541 30.300 -1.097 0.000 1.228 310 R HN 0.743 nan 8.270 nan 0.000 0.469 311 I N 0.287 120.733 120.570 -0.207 0.000 2.509 311 I HA 0.367 4.536 4.170 -0.001 0.000 0.293 311 I C -0.322 175.933 176.117 0.230 0.000 1.020 311 I CA -0.948 60.373 61.300 0.035 0.000 1.088 311 I CB 2.290 40.301 38.000 0.019 0.000 1.267 311 I HN 0.413 nan 8.210 nan 0.000 0.430 312 C N 6.696 126.187 119.300 0.318 0.000 2.379 312 C HA 0.585 5.044 4.460 -0.001 0.000 0.323 312 C C -0.394 174.681 174.990 0.142 0.000 1.262 312 C CA -0.453 58.728 59.018 0.271 0.000 1.581 312 C CB 0.687 28.568 27.740 0.236 0.000 2.221 312 C HN 0.899 nan 8.230 nan 0.000 0.497 313 K N 5.759 126.236 120.400 0.128 0.000 2.316 313 K HA 0.787 5.106 4.320 -0.001 0.000 0.251 313 K C -1.338 175.269 176.600 0.012 0.000 0.934 313 K CA -0.531 55.754 56.287 -0.004 0.000 0.802 313 K CB 1.185 33.623 32.500 -0.102 0.000 1.171 313 K HN 0.810 nan 8.250 nan 0.000 0.426 314 I N 3.371 123.871 120.570 -0.117 0.000 2.740 314 I HA 0.381 4.550 4.170 -0.001 0.000 0.303 314 I C -0.862 175.119 176.117 -0.228 0.000 1.044 314 I CA -0.998 60.288 61.300 -0.022 0.000 1.064 314 I CB 1.487 39.512 38.000 0.041 0.000 1.249 314 I HN 0.623 nan 8.210 nan 0.000 0.433 315 Y N 0.539 120.897 120.300 0.097 0.000 2.782 315 Y HA 0.257 4.806 4.550 -0.001 0.000 0.329 315 Y C 0.024 175.942 175.900 0.031 0.000 1.192 315 Y CA -0.768 57.349 58.100 0.029 0.000 1.216 315 Y CB 0.478 38.924 38.460 -0.024 0.000 1.447 315 Y HN 0.463 nan 8.280 nan 0.000 0.616 316 D N 1.342 121.886 120.400 0.240 0.000 7.440 316 D HA -0.142 4.498 4.640 -0.001 0.000 0.167 316 D C -1.073 175.279 176.300 0.086 0.000 1.214 316 D CA 0.924 54.996 54.000 0.121 0.000 0.876 316 D CB -0.642 40.209 40.800 0.085 0.000 1.561 316 D HN 0.376 nan 8.370 nan 0.000 0.883 317 S N 2.296 118.034 115.700 0.063 0.000 2.707 317 S HA 0.336 4.806 4.470 -0.001 0.000 0.303 317 S C -1.663 172.955 174.600 0.030 0.000 1.132 317 S CA -1.178 57.049 58.200 0.044 0.000 1.046 317 S CB 2.581 65.805 63.200 0.039 0.000 1.004 317 S HN -0.005 nan 8.310 nan 0.000 0.483 318 P HA -0.076 nan 4.420 nan 0.000 0.223 318 P C 0.544 177.853 177.300 0.014 0.000 1.140 318 P CA 0.962 64.072 63.100 0.017 0.000 0.783 318 P CB -0.042 31.666 31.700 0.013 0.000 0.759 319 C N -2.418 116.891 119.300 0.016 0.000 2.518 319 C HA 0.242 4.701 4.460 -0.001 0.000 0.283 319 C C 0.952 175.949 174.990 0.011 0.000 1.351 319 C CA 0.261 59.286 59.018 0.012 0.000 1.745 319 C CB -0.685 27.062 27.740 0.012 0.000 2.107 319 C HN 0.098 nan 8.230 nan 0.000 0.502 320 L N -0.719 120.512 121.223 0.013 0.000 2.588 320 L HA 0.268 4.607 4.340 -0.001 0.000 0.263 320 L C -2.110 174.770 176.870 0.016 0.000 0.935 320 L CA -1.271 53.575 54.840 0.009 0.000 0.891 320 L CB 2.074 44.134 42.059 0.001 0.000 1.318 320 L HN -0.212 nan 8.230 nan 0.000 0.409 321 P HA -0.140 nan 4.420 nan 0.000 0.216 321 P C -0.612 176.712 177.300 0.039 0.000 1.157 321 P CA 1.504 64.627 63.100 0.040 0.000 0.880 321 P CB 0.336 32.057 31.700 0.035 0.000 0.791 322 E N -1.812 118.380 120.200 -0.013 0.000 2.356 322 E HA 0.687 5.036 4.350 -0.001 0.000 0.275 322 E C -1.297 175.247 176.600 -0.093 0.000 0.904 322 E CA -1.020 55.316 56.400 -0.108 0.000 0.757 322 E CB 2.674 32.288 29.700 -0.143 0.000 1.232 322 E HN -0.120 nan 8.360 nan 0.000 0.442 323 A N 2.160 124.906 122.820 -0.123 0.000 2.520 323 A HA 0.643 4.963 4.320 -0.001 0.000 0.298 323 A C -1.220 176.321 177.584 -0.071 0.000 1.051 323 A CA -0.676 51.320 52.037 -0.068 0.000 0.690 323 A CB 1.584 20.564 19.000 -0.033 0.000 1.281 323 A HN 0.592 nan 8.150 nan 0.000 0.402 324 E N -0.166 120.014 120.200 -0.033 0.000 2.369 324 E HA 0.763 5.112 4.350 -0.001 0.000 0.270 324 E C -0.433 176.185 176.600 0.029 0.000 0.909 324 E CA -0.822 55.575 56.400 -0.005 0.000 0.775 324 E CB 2.533 32.227 29.700 -0.010 0.000 1.270 324 E HN 1.084 nan 8.360 nan 0.000 0.445 328 A N 1.074 123.969 122.820 0.126 0.000 2.498 328 A HA 0.857 5.176 4.320 -0.001 0.000 0.298 328 A C -1.195 176.450 177.584 0.101 0.000 1.075 328 A CA -0.658 51.369 52.037 -0.016 0.000 0.714 328 A CB 1.538 20.537 19.000 -0.002 0.000 1.299 328 A HN 1.400 nan 8.150 nan 0.000 0.407 329 I N 0.282 120.863 120.570 0.019 0.000 2.339 329 I HA 0.577 4.746 4.170 -0.001 0.000 0.290 329 I C -0.860 175.267 176.117 0.016 0.000 0.994 329 I CA -0.657 60.678 61.300 0.058 0.000 1.191 329 I CB 1.433 39.449 38.000 0.028 0.000 1.343 329 I HN 0.462 nan 8.210 nan 0.000 0.458 330 N N 3.964 122.683 118.700 0.030 0.000 2.653 330 N HA 0.468 5.207 4.740 -0.001 0.000 0.294 330 N C 0.857 176.368 175.510 0.002 0.000 1.305 330 N CA -0.428 52.627 53.050 0.008 0.000 0.827 330 N CB 1.860 40.353 38.487 0.011 0.000 1.415 330 N HN 0.741 nan 8.380 nan 0.000 0.546 331 A N -0.026 122.789 122.820 -0.008 0.000 1.972 331 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 331 A C 0.607 178.188 177.584 -0.004 0.000 1.169 331 A CA 1.839 53.867 52.037 -0.014 0.000 0.635 331 A CB -0.520 18.470 19.000 -0.017 0.000 0.810 331 A HN 0.727 nan 8.150 nan 0.000 0.446 332 D N -1.951 118.452 120.400 0.006 0.000 2.615 332 D HA 0.436 5.075 4.640 -0.001 0.000 0.236 332 D C 0.734 177.067 176.300 0.056 0.000 1.233 332 D CA 0.430 54.442 54.000 0.020 0.000 0.829 332 D CB -0.612 40.186 40.800 -0.003 0.000 1.024 332 D HN 0.833 nan 8.370 nan 0.000 0.490 333 G N -0.892 107.946 108.800 0.063 0.000 2.631 333 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.504 333 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.504 333 G C -0.761 174.206 174.900 0.112 0.000 1.306 333 G CA -0.543 44.619 45.100 0.104 0.000 0.897 333 G HN 0.306 nan 8.290 nan 0.000 0.520 334 V N 1.516 121.516 119.914 0.142 0.000 2.572 334 V HA 0.576 4.695 4.120 -0.001 0.000 0.291 334 V C 1.387 177.571 176.094 0.150 0.000 1.039 334 V CA 1.449 63.852 62.300 0.171 0.000 1.055 334 V CB 0.599 32.504 31.823 0.136 0.000 0.969 334 V HN 1.823 nan 8.190 nan 0.000 0.482 335 G N 3.555 112.451 108.800 0.160 0.000 2.921 335 G HA2 0.442 4.401 3.960 -0.001 0.000 0.291 335 G HA3 0.442 4.401 3.960 -0.001 0.000 0.291 335 G C -1.330 173.654 174.900 0.140 0.000 1.370 335 G CA -0.639 44.531 45.100 0.117 0.000 0.847 335 G HN 0.520 nan 8.290 nan 0.000 0.532 336 D N 0.385 120.842 120.400 0.095 0.000 2.283 336 D HA 0.488 5.127 4.640 -0.001 0.000 0.248 336 D C 0.513 176.853 176.300 0.067 0.000 1.072 336 D CA 0.159 54.216 54.000 0.095 0.000 0.929 336 D CB 1.859 42.698 40.800 0.065 0.000 1.182 336 D HN 0.508 nan 8.370 nan 0.000 0.433 337 A N 2.424 125.280 122.820 0.060 0.000 2.440 337 A HA 0.268 4.587 4.320 -0.001 0.000 0.251 337 A C 0.156 177.746 177.584 0.011 0.000 1.089 337 A CA 0.015 52.062 52.037 0.017 0.000 0.779 337 A CB 0.420 19.419 19.000 -0.002 0.000 1.022 337 A HN 0.298 nan 8.150 nan 0.000 0.492 338 K N 1.544 121.943 120.400 -0.001 0.000 2.385 338 K HA 0.417 4.737 4.320 -0.001 0.000 0.248 338 K C -1.030 175.565 176.600 -0.009 0.000 0.955 338 K CA -0.644 55.641 56.287 -0.002 0.000 0.816 338 K CB 1.974 34.473 32.500 -0.002 0.000 1.250 338 K HN 0.866 nan 8.250 nan 0.000 0.434 339 D N 0.000 120.396 120.400 -0.007 0.000 6.856 339 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 339 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 339 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 339 D HN 0.000 nan 8.370 nan 0.000 0.683