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 1nh2_1_A DATA FIRST_RESID 61 DATA SEQUENCE SGIVPTLQNI VATVTLGCRL DLKTVALHAR NAEYNPKRFA AVIMRIREPK DATA SEQUENCE TTALIFASGK MVVTGAKSED DSKLASRKYA RIIQKIGFAA KFTDFKIQNI DATA SEQUENCE VGSCDVKFPI RLEGLAFSHG TFSSYEPELF PGLIYRMVKP KIVLLIFVSG DATA SEQUENCE KIVLTGAKQR EEIYQAFEAI YPVLSEFRKM 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.523 174.600 -0.129 0.000 1.055 61 S CA 0.000 58.046 58.200 -0.256 0.000 1.107 61 S CB 0.000 62.851 63.200 -0.582 0.000 0.593 62 G N -0.235 108.492 108.800 -0.121 0.000 3.575 62 G HA2 0.503 4.461 3.960 -0.004 0.000 0.273 62 G HA3 0.503 4.461 3.960 -0.004 0.000 0.273 62 G C -0.220 174.633 174.900 -0.078 0.000 1.053 62 G CA -0.243 44.810 45.100 -0.078 0.000 0.803 62 G HN 0.612 nan 8.290 nan 0.000 0.528 63 I N 1.196 121.724 120.570 -0.070 0.000 2.354 63 I HA 0.376 4.544 4.170 -0.004 0.000 0.292 63 I C -0.713 175.313 176.117 -0.151 0.000 0.989 63 I CA -0.934 60.311 61.300 -0.093 0.000 1.188 63 I CB 2.330 40.305 38.000 -0.042 0.000 1.342 63 I HN -0.287 nan 8.210 nan 0.000 0.457 64 V N 7.435 127.215 119.914 -0.224 0.000 2.444 64 V HA 0.348 4.465 4.120 -0.004 0.000 0.294 64 V C -2.183 173.764 176.094 -0.245 0.000 1.022 64 V CA -1.777 60.363 62.300 -0.267 0.000 0.850 64 V CB 1.581 33.223 31.823 -0.302 0.000 0.992 64 V HN 0.592 nan 8.190 nan 0.000 0.426 65 P HA 0.123 nan 4.420 nan 0.000 0.265 65 P C -0.149 177.166 177.300 0.025 0.000 1.187 65 P CA 0.271 63.294 63.100 -0.128 0.000 0.766 65 P CB 0.284 31.975 31.700 -0.015 0.000 0.820 66 T N 3.657 118.200 114.554 -0.019 0.000 2.806 66 T HA 0.325 4.673 4.350 -0.004 0.000 0.290 66 T C 0.296 175.012 174.700 0.027 0.000 0.966 66 T CA -0.472 61.635 62.100 0.012 0.000 1.060 66 T CB 0.108 68.966 68.868 -0.017 0.000 0.927 66 T HN 0.165 nan 8.240 nan 0.000 0.485 67 L N 3.635 124.884 121.223 0.044 0.000 2.380 67 L HA 0.231 4.569 4.340 -0.004 0.000 0.273 67 L C 1.329 178.210 176.870 0.018 0.000 1.138 67 L CA -0.299 54.555 54.840 0.023 0.000 0.832 67 L CB 0.614 42.686 42.059 0.021 0.000 1.124 67 L HN 0.631 nan 8.230 nan 0.000 0.454 68 Q N 1.592 121.401 119.800 0.014 0.000 2.369 68 Q HA 0.196 4.534 4.340 -0.004 0.000 0.254 68 Q C -0.280 175.732 176.000 0.020 0.000 0.858 68 Q CA 0.218 56.030 55.803 0.016 0.000 0.961 68 Q CB 0.913 29.659 28.738 0.013 0.000 1.119 68 Q HN 0.677 nan 8.270 nan 0.000 0.538 69 N N -0.020 118.692 118.700 0.020 0.000 2.431 69 N HA 0.399 5.137 4.740 -0.004 0.000 0.275 69 N C -1.908 173.616 175.510 0.024 0.000 1.091 69 N CA -0.214 52.850 53.050 0.025 0.000 0.922 69 N CB 1.432 39.932 38.487 0.021 0.000 1.666 69 N HN -0.093 nan 8.380 nan 0.000 0.484 70 I N 2.250 122.842 120.570 0.036 0.000 2.533 70 I HA 0.440 4.608 4.170 -0.004 0.000 0.290 70 I C -0.777 175.367 176.117 0.044 0.000 1.056 70 I CA -1.067 60.256 61.300 0.038 0.000 1.057 70 I CB 2.173 40.208 38.000 0.059 0.000 1.240 70 I HN 0.177 nan 8.210 nan 0.000 0.423 71 V N 4.969 124.894 119.914 0.019 0.000 2.459 71 V HA 0.844 4.962 4.120 -0.004 0.000 0.295 71 V C 0.033 176.110 176.094 -0.028 0.000 1.029 71 V CA -0.349 61.957 62.300 0.011 0.000 0.874 71 V CB 1.589 33.410 31.823 -0.002 0.000 0.985 71 V HN 0.854 nan 8.190 nan 0.000 0.438 72 A N 3.253 126.057 122.820 -0.027 0.000 2.515 72 A HA 0.975 5.293 4.320 -0.004 0.000 0.296 72 A C -0.216 177.299 177.584 -0.115 0.000 1.094 72 A CA -0.489 51.455 52.037 -0.155 0.000 0.718 72 A CB 2.159 21.043 19.000 -0.195 0.000 1.307 72 A HN 0.867 nan 8.150 nan 0.000 0.408 73 T N -1.550 112.875 114.554 -0.215 0.000 2.912 73 T HA 0.781 5.128 4.350 -0.004 0.000 0.288 73 T C -0.720 173.892 174.700 -0.146 0.000 1.030 73 T CA -0.723 61.302 62.100 -0.124 0.000 1.020 73 T CB 1.466 70.259 68.868 -0.124 0.000 1.056 73 T HN 0.986 nan 8.240 nan 0.000 0.480 74 V N 1.095 120.972 119.914 -0.062 0.000 2.888 74 V HA 0.572 4.689 4.120 -0.004 0.000 0.309 74 V C -0.395 175.656 176.094 -0.073 0.000 1.114 74 V CA -0.844 61.401 62.300 -0.090 0.000 0.940 74 V CB 2.663 34.482 31.823 -0.006 0.000 1.021 74 V HN 1.151 nan 8.190 nan 0.000 0.426 75 T N 4.923 119.411 114.554 -0.109 0.000 2.756 75 T HA 0.463 4.811 4.350 -0.004 0.000 0.290 75 T C 0.978 175.656 174.700 -0.037 0.000 0.985 75 T CA -0.282 61.782 62.100 -0.061 0.000 0.955 75 T CB 1.063 69.893 68.868 -0.064 0.000 0.930 75 T HN 0.465 nan 8.240 nan 0.000 0.451 76 L N 2.169 123.395 121.223 0.004 0.000 2.341 76 L HA 0.214 4.551 4.340 -0.004 0.000 0.214 76 L C 2.081 178.971 176.870 0.034 0.000 1.115 76 L CA 0.424 55.287 54.840 0.038 0.000 0.820 76 L CB -0.316 41.771 42.059 0.046 0.000 0.944 76 L HN 0.989 nan 8.230 nan 0.000 0.452 77 G N 0.374 109.182 108.800 0.013 0.000 2.148 77 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.254 77 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.254 77 G C 0.152 175.066 174.900 0.023 0.000 0.981 77 G CA 0.106 45.215 45.100 0.015 0.000 0.670 77 G HN 0.500 nan 8.290 nan 0.000 0.528 78 C N -1.683 117.628 119.300 0.019 0.000 3.170 78 C HA 0.871 5.329 4.460 -0.004 0.000 0.319 78 C C 0.304 175.291 174.990 -0.005 0.000 1.260 78 C CA -1.772 57.264 59.018 0.030 0.000 1.374 78 C CB 1.496 29.282 27.740 0.077 0.000 1.739 78 C HN 0.537 nan 8.230 nan 0.000 0.479 79 R N 0.863 121.364 120.500 0.003 0.000 2.582 79 R HA 0.735 5.073 4.340 -0.004 0.000 0.271 79 R C -0.844 175.388 176.300 -0.114 0.000 1.078 79 R CA -0.278 55.799 56.100 -0.038 0.000 1.127 79 R CB 0.669 30.963 30.300 -0.008 0.000 1.038 79 R HN 0.723 nan 8.270 nan 0.000 0.500 80 L N 0.701 121.782 121.223 -0.236 0.000 2.370 80 L HA 0.285 4.622 4.340 -0.004 0.000 0.266 80 L C -0.365 176.307 176.870 -0.330 0.000 1.002 80 L CA -0.858 53.645 54.840 -0.562 0.000 0.818 80 L CB 2.073 43.729 42.059 -0.672 0.000 1.325 80 L HN 0.488 nan 8.230 nan 0.000 0.418 81 D N 2.645 122.890 120.400 -0.257 0.000 2.396 81 D HA 0.213 4.851 4.640 -0.004 0.000 0.225 81 D C 0.912 177.103 176.300 -0.182 0.000 1.121 81 D CA -0.230 53.738 54.000 -0.053 0.000 0.853 81 D CB 1.396 42.300 40.800 0.174 0.000 1.043 81 D HN 0.472 nan 8.370 nan 0.000 0.500 82 L N 3.594 124.612 121.223 -0.341 0.000 2.131 82 L HA -0.146 4.191 4.340 -0.004 0.000 0.210 82 L C 2.491 178.998 176.870 -0.604 0.000 1.092 82 L CA 0.902 55.380 54.840 -0.605 0.000 0.759 82 L CB -0.251 41.191 42.059 -1.028 0.000 0.903 82 L HN 0.391 nan 8.230 nan 0.000 0.435 83 K N -0.004 120.164 120.400 -0.386 0.000 2.057 83 K HA -0.145 4.173 4.320 -0.004 0.000 0.206 83 K C 2.001 178.628 176.600 0.045 0.000 1.050 83 K CA 1.712 57.958 56.287 -0.069 0.000 0.935 83 K CB -0.002 32.558 32.500 0.100 0.000 0.715 83 K HN 0.150 nan 8.250 nan 0.000 0.439 84 T N 0.739 115.352 114.554 0.098 0.000 2.746 84 T HA -0.110 4.238 4.350 -0.004 0.000 0.267 84 T C 1.844 176.734 174.700 0.316 0.000 1.039 84 T CA 1.400 63.653 62.100 0.254 0.000 1.142 84 T CB -0.137 68.898 68.868 0.278 0.000 0.866 84 T HN 0.007 nan 8.240 nan 0.000 0.444 85 V N 1.737 121.752 119.914 0.169 0.000 2.295 85 V HA -0.183 3.935 4.120 -0.004 0.000 0.246 85 V C 2.891 179.053 176.094 0.114 0.000 1.049 85 V CA 1.777 64.158 62.300 0.134 0.000 1.024 85 V CB -1.185 30.608 31.823 -0.050 0.000 0.648 85 V HN 0.534 nan 8.190 nan 0.000 0.447 86 A N -0.542 122.306 122.820 0.047 0.000 1.972 86 A HA -0.098 4.219 4.320 -0.004 0.000 0.219 86 A C 2.128 179.753 177.584 0.068 0.000 1.169 86 A CA 1.507 53.586 52.037 0.070 0.000 0.635 86 A CB -0.477 18.590 19.000 0.111 0.000 0.810 86 A HN 0.530 nan 8.150 nan 0.000 0.446 87 L N -1.807 119.455 121.223 0.066 0.000 2.478 87 L HA -0.031 4.307 4.340 -0.004 0.000 0.223 87 L C 1.713 178.422 176.870 -0.268 0.000 1.140 87 L CA 0.772 55.566 54.840 -0.076 0.000 0.842 87 L CB -0.250 41.749 42.059 -0.100 0.000 0.953 87 L HN 0.497 nan 8.230 nan 0.000 0.452 88 H N -1.410 117.692 119.070 0.053 0.000 3.058 88 H HA 0.368 4.923 4.556 -0.003 0.000 0.258 88 H C 0.577 175.935 175.328 0.049 0.000 1.015 88 H CA 0.131 56.208 56.048 0.048 0.000 1.210 88 H CB 0.603 30.397 29.762 0.054 0.000 1.481 88 H HN 0.164 nan 8.280 nan 0.000 0.492 89 A N 1.246 124.153 122.820 0.145 0.000 2.305 89 A HA 0.539 4.856 4.320 -0.004 0.000 0.322 89 A C 0.012 177.639 177.584 0.073 0.000 1.187 89 A CA -0.671 51.431 52.037 0.109 0.000 0.825 89 A CB 0.752 19.821 19.000 0.116 0.000 1.164 89 A HN 0.249 nan 8.150 nan 0.000 0.498 90 R N 1.740 122.276 120.500 0.059 0.000 2.615 90 R HA 0.222 4.559 4.340 -0.004 0.000 0.270 90 R C -0.248 176.085 176.300 0.055 0.000 1.081 90 R CA -0.414 55.712 56.100 0.044 0.000 1.154 90 R CB 0.200 30.519 30.300 0.032 0.000 1.063 90 R HN 0.843 nan 8.270 nan 0.000 0.519 91 N N -1.189 117.539 118.700 0.047 0.000 2.725 91 N HA -0.205 4.532 4.740 -0.004 0.000 0.251 91 N C -1.356 174.196 175.510 0.069 0.000 1.031 91 N CA 1.267 54.350 53.050 0.055 0.000 0.720 91 N CB -0.983 37.538 38.487 0.057 0.000 0.930 91 N HN 0.679 nan 8.380 nan 0.000 0.543 92 A N 0.206 123.064 122.820 0.064 0.000 2.386 92 A HA 0.694 5.012 4.320 -0.004 0.000 0.311 92 A C -0.290 177.337 177.584 0.071 0.000 1.068 92 A CA -0.640 51.439 52.037 0.070 0.000 0.743 92 A CB 1.668 20.712 19.000 0.073 0.000 1.258 92 A HN 0.198 nan 8.150 nan 0.000 0.429 93 E N 0.513 120.761 120.200 0.079 0.000 2.210 93 E HA 0.436 4.784 4.350 -0.004 0.000 0.266 93 E C -2.057 174.642 176.600 0.165 0.000 0.883 93 E CA -0.487 55.969 56.400 0.092 0.000 0.761 93 E CB 2.459 32.197 29.700 0.062 0.000 1.156 93 E HN 0.532 nan 8.360 nan 0.000 0.412 94 Y N 3.383 123.686 120.300 0.005 0.000 2.349 94 Y HA 0.364 4.916 4.550 0.002 0.000 0.324 94 Y C -1.440 174.465 175.900 0.009 0.000 1.005 94 Y CA -1.220 56.880 58.100 -0.001 0.000 1.240 94 Y CB 0.899 39.355 38.460 -0.007 0.000 1.117 94 Y HN 0.429 nan 8.280 nan 0.000 0.463 95 N N 8.743 127.252 118.700 -0.318 0.000 2.716 95 N HA 0.322 5.059 4.740 -0.004 0.000 0.253 95 N C -2.397 172.899 175.510 -0.357 0.000 1.170 95 N CA -2.182 50.671 53.050 -0.328 0.000 0.807 95 N CB 1.856 40.274 38.487 -0.116 0.000 1.183 95 N HN 0.343 nan 8.380 nan 0.000 0.524 96 P HA -0.134 nan 4.420 nan 0.000 0.223 96 P C 0.952 178.173 177.300 -0.132 0.000 1.144 96 P CA 0.879 63.779 63.100 -0.333 0.000 0.783 96 P CB 0.656 32.143 31.700 -0.355 0.000 0.771 97 K N -0.038 120.290 120.400 -0.120 0.000 2.296 97 K HA -0.024 4.293 4.320 -0.004 0.000 0.200 97 K C 2.205 178.801 176.600 -0.008 0.000 1.048 97 K CA 0.646 56.902 56.287 -0.051 0.000 0.966 97 K CB 0.101 32.570 32.500 -0.052 0.000 0.754 97 K HN 0.001 nan 8.250 nan 0.000 0.466 98 R N -1.476 119.026 120.500 0.003 0.000 2.123 98 R HA 0.123 4.461 4.340 -0.004 0.000 0.209 98 R C -0.339 176.086 176.300 0.209 0.000 1.078 98 R CA 0.364 56.505 56.100 0.070 0.000 1.028 98 R CB 0.438 30.766 30.300 0.048 0.000 0.939 98 R HN -0.005 nan 8.270 nan 0.000 0.463 99 F N -0.699 119.233 119.950 -0.029 0.000 2.652 99 F HA 0.349 4.872 4.527 -0.007 0.000 0.320 99 F C -1.446 174.376 175.800 0.036 0.000 1.115 99 F CA -1.399 56.610 58.000 0.015 0.000 1.053 99 F CB 1.276 40.283 39.000 0.011 0.000 1.297 99 F HN -0.096 nan 8.300 nan 0.000 0.471 100 A N 4.526 127.127 122.820 -0.365 0.000 3.048 100 A HA 0.737 5.054 4.320 -0.004 0.000 0.264 100 A C -0.141 177.271 177.584 -0.287 0.000 1.796 100 A CA 0.810 52.734 52.037 -0.189 0.000 1.445 100 A CB -1.258 17.680 19.000 -0.104 0.000 1.074 100 A HN 1.628 nan 8.150 nan 0.000 0.621 101 A N 0.228 122.932 122.820 -0.194 0.000 2.567 101 A HA 0.576 4.894 4.320 -0.004 0.000 0.291 101 A C -1.038 176.513 177.584 -0.055 0.000 1.048 101 A CA -0.453 51.359 52.037 -0.374 0.000 0.661 101 A CB 0.533 18.920 19.000 -1.022 0.000 1.288 101 A HN 0.655 nan 8.150 nan 0.000 0.424 102 V N 1.589 121.391 119.914 -0.186 0.000 2.465 102 V HA 0.394 4.512 4.120 -0.004 0.000 0.279 102 V C -0.203 175.845 176.094 -0.077 0.000 1.045 102 V CA -0.022 62.243 62.300 -0.058 0.000 0.938 102 V CB 1.098 32.843 31.823 -0.131 0.000 0.986 102 V HN 0.580 nan 8.190 nan 0.000 0.467 103 I N 6.141 126.717 120.570 0.010 0.000 2.321 103 I HA 0.498 4.665 4.170 -0.004 0.000 0.291 103 I C -0.087 176.036 176.117 0.010 0.000 0.998 103 I CA 0.067 61.363 61.300 -0.007 0.000 1.227 103 I CB 1.238 39.253 38.000 0.025 0.000 1.368 103 I HN 0.542 nan 8.210 nan 0.000 0.466 104 M N 6.615 126.212 119.600 -0.005 0.000 2.518 104 M HA 0.588 5.066 4.480 -0.004 0.000 0.300 104 M C -1.390 175.016 176.300 0.177 0.000 1.175 104 M CA -0.500 54.855 55.300 0.092 0.000 0.890 104 M CB 2.368 35.055 32.600 0.144 0.000 1.710 104 M HN 0.523 nan 8.290 nan 0.000 0.453 105 R N 3.798 124.426 120.500 0.213 0.000 2.795 105 R HA 0.788 5.125 4.340 -0.004 0.000 0.275 105 R C -1.195 175.211 176.300 0.177 0.000 0.981 105 R CA -0.837 55.401 56.100 0.230 0.000 0.917 105 R CB 2.411 32.783 30.300 0.120 0.000 1.202 105 R HN 0.794 nan 8.270 nan 0.000 0.469 106 I N -2.222 118.423 120.570 0.125 0.000 2.828 106 I HA 0.485 4.653 4.170 -0.004 0.000 0.302 106 I C 0.483 176.602 176.117 0.003 0.000 1.101 106 I CA -1.189 60.100 61.300 -0.018 0.000 1.031 106 I CB 2.682 40.553 38.000 -0.215 0.000 1.231 106 I HN 0.469 nan 8.210 nan 0.000 0.427 107 R N 0.757 121.248 120.500 -0.015 0.000 2.161 107 R HA 0.115 4.452 4.340 -0.004 0.000 0.213 107 R C -0.247 176.046 176.300 -0.011 0.000 1.055 107 R CA 0.744 56.842 56.100 -0.004 0.000 0.996 107 R CB 0.119 30.415 30.300 -0.007 0.000 0.901 107 R HN 0.666 nan 8.270 nan 0.000 0.456 108 E N 0.432 120.612 120.200 -0.034 0.000 2.317 108 E HA 0.267 4.614 4.350 -0.004 0.000 0.270 108 E C -2.837 173.729 176.600 -0.057 0.000 0.899 108 E CA -2.748 53.631 56.400 -0.034 0.000 0.814 108 E CB 1.572 31.253 29.700 -0.032 0.000 1.296 108 E HN -0.224 nan 8.360 nan 0.000 0.404 109 P HA 0.123 nan 4.420 nan 0.000 0.271 109 P C -0.905 176.406 177.300 0.019 0.000 1.216 109 P CA -0.324 62.775 63.100 -0.001 0.000 0.776 109 P CB 0.522 32.232 31.700 0.017 0.000 0.881 110 K N 2.877 123.294 120.400 0.028 0.000 2.361 110 K HA 0.187 4.505 4.320 -0.004 0.000 0.283 110 K C -0.234 176.411 176.600 0.076 0.000 1.078 110 K CA 0.466 56.779 56.287 0.043 0.000 1.041 110 K CB -0.596 31.923 32.500 0.032 0.000 0.932 110 K HN 0.605 nan 8.250 nan 0.000 0.462 111 T N -0.253 114.373 114.554 0.119 0.000 2.762 111 T HA 0.397 4.745 4.350 -0.004 0.000 0.301 111 T C -0.693 174.133 174.700 0.210 0.000 1.299 111 T CA -0.935 61.268 62.100 0.171 0.000 1.005 111 T CB 1.866 70.890 68.868 0.261 0.000 1.377 111 T HN 0.241 nan 8.240 nan 0.000 0.504 112 T N 0.890 115.533 114.554 0.148 0.000 2.881 112 T HA 0.785 5.132 4.350 -0.004 0.000 0.290 112 T C -0.616 174.031 174.700 -0.087 0.000 1.000 112 T CA -0.589 61.553 62.100 0.071 0.000 0.978 112 T CB 1.397 70.282 68.868 0.029 0.000 0.997 112 T HN 1.094 nan 8.240 nan 0.000 0.443 113 A N 3.247 125.877 122.820 -0.317 0.000 2.340 113 A HA 0.883 5.200 4.320 -0.004 0.000 0.331 113 A C -0.858 176.564 177.584 -0.270 0.000 1.140 113 A CA -0.753 50.975 52.037 -0.516 0.000 0.801 113 A CB 0.740 18.938 19.000 -1.338 0.000 1.234 113 A HN 0.822 nan 8.150 nan 0.000 0.469 114 L N 2.724 123.841 121.223 -0.176 0.000 2.298 114 L HA 0.501 4.839 4.340 -0.004 0.000 0.284 114 L C -0.977 175.687 176.870 -0.344 0.000 1.013 114 L CA -0.126 54.594 54.840 -0.200 0.000 0.824 114 L CB 1.173 43.254 42.059 0.035 0.000 1.221 114 L HN 0.567 nan 8.230 nan 0.000 0.418 115 I N 3.227 123.505 120.570 -0.486 0.000 2.389 115 I HA 0.398 4.565 4.170 -0.004 0.000 0.288 115 I C -0.587 175.215 176.117 -0.525 0.000 0.999 115 I CA -0.277 60.813 61.300 -0.349 0.000 1.129 115 I CB 1.347 39.219 38.000 -0.213 0.000 1.288 115 I HN 0.316 nan 8.210 nan 0.000 0.444 116 F N 3.153 123.035 119.950 -0.113 0.000 2.440 116 F HA 0.498 5.025 4.527 0.001 0.000 0.328 116 F C 1.396 177.101 175.800 -0.158 0.000 1.070 116 F CA -0.581 57.337 58.000 -0.137 0.000 1.011 116 F CB 1.352 40.277 39.000 -0.125 0.000 1.226 116 F HN 0.483 nan 8.300 nan 0.000 0.491 117 A N 0.350 123.186 122.820 0.026 0.000 2.024 117 A HA -0.163 4.155 4.320 -0.004 0.000 0.220 117 A C 2.073 179.632 177.584 -0.042 0.000 1.164 117 A CA 1.976 53.977 52.037 -0.059 0.000 0.643 117 A CB -1.195 17.780 19.000 -0.042 0.000 0.806 117 A HN 0.741 nan 8.150 nan 0.000 0.451 118 S N -2.083 113.621 115.700 0.007 0.000 2.555 118 S HA 0.324 4.792 4.470 -0.004 0.000 0.230 118 S C 1.526 176.115 174.600 -0.019 0.000 0.978 118 S CA 1.132 59.323 58.200 -0.015 0.000 0.934 118 S CB -0.340 62.843 63.200 -0.029 0.000 0.766 118 S HN 1.898 nan 8.310 nan 0.000 0.533 119 G N 0.636 109.428 108.800 -0.014 0.000 2.175 119 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.244 119 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.244 119 G C 0.026 174.938 174.900 0.019 0.000 0.982 119 G CA 0.045 45.131 45.100 -0.023 0.000 0.641 119 G HN 0.451 nan 8.290 nan 0.000 0.527 120 K N 0.164 120.592 120.400 0.047 0.000 2.237 120 K HA 0.687 5.005 4.320 -0.004 0.000 0.270 120 K C 0.291 177.006 176.600 0.191 0.000 1.015 120 K CA -0.162 56.154 56.287 0.048 0.000 0.949 120 K CB 1.368 33.833 32.500 -0.058 0.000 0.976 120 K HN 0.502 nan 8.250 nan 0.000 0.472 121 M N 1.160 120.845 119.600 0.142 0.000 2.484 121 M HA 0.338 4.815 4.480 -0.004 0.000 0.289 121 M C -1.690 174.693 176.300 0.139 0.000 1.206 121 M CA -0.841 54.565 55.300 0.176 0.000 0.892 121 M CB 2.095 34.744 32.600 0.082 0.000 1.712 121 M HN 0.192 nan 8.290 nan 0.000 0.462 122 V N 3.827 123.839 119.914 0.162 0.000 2.540 122 V HA 0.647 4.765 4.120 -0.004 0.000 0.302 122 V C -1.003 175.107 176.094 0.028 0.000 1.035 122 V CA -0.691 61.674 62.300 0.107 0.000 0.873 122 V CB 1.985 33.916 31.823 0.180 0.000 0.992 122 V HN 0.682 nan 8.190 nan 0.000 0.428 123 V N 4.093 124.030 119.914 0.039 0.000 2.487 123 V HA 0.716 4.833 4.120 -0.004 0.000 0.298 123 V C 0.180 176.315 176.094 0.069 0.000 1.028 123 V CA -0.308 62.014 62.300 0.036 0.000 0.860 123 V CB 2.122 34.043 31.823 0.164 0.000 0.991 123 V HN 1.052 nan 8.190 nan 0.000 0.427 124 T N 0.324 114.911 114.554 0.055 0.000 2.930 124 T HA 0.745 5.093 4.350 -0.004 0.000 0.290 124 T C 0.801 175.545 174.700 0.073 0.000 1.052 124 T CA 0.086 62.219 62.100 0.056 0.000 1.017 124 T CB 1.857 70.743 68.868 0.030 0.000 1.137 124 T HN 1.796 nan 8.240 nan 0.000 0.511 125 G N 0.007 108.843 108.800 0.059 0.000 2.176 125 G HA2 0.064 4.021 3.960 -0.004 0.000 0.253 125 G HA3 0.064 4.021 3.960 -0.004 0.000 0.253 125 G C 0.412 175.351 174.900 0.066 0.000 0.979 125 G CA 0.054 45.189 45.100 0.058 0.000 0.641 125 G HN 1.524 nan 8.290 nan 0.000 0.530 126 A N -0.188 122.681 122.820 0.082 0.000 2.386 126 A HA 0.696 5.013 4.320 -0.004 0.000 0.248 126 A C 1.112 178.733 177.584 0.061 0.000 1.082 126 A CA 0.894 52.980 52.037 0.082 0.000 0.789 126 A CB 0.384 19.452 19.000 0.113 0.000 1.025 126 A HN 0.334 nan 8.150 nan 0.000 0.490 127 K N 0.077 120.508 120.400 0.052 0.000 2.358 127 K HA 0.137 4.455 4.320 -0.004 0.000 0.200 127 K C 0.052 176.678 176.600 0.043 0.000 1.030 127 K CA 0.720 57.031 56.287 0.041 0.000 1.097 127 K CB 0.315 32.834 32.500 0.031 0.000 0.862 127 K HN 0.795 nan 8.250 nan 0.000 0.534 128 S N -0.820 114.911 115.700 0.053 0.000 2.588 128 S HA 0.281 4.748 4.470 -0.004 0.000 0.275 128 S C 0.273 174.918 174.600 0.076 0.000 1.130 128 S CA -0.816 57.416 58.200 0.054 0.000 0.855 128 S CB 1.910 65.137 63.200 0.045 0.000 1.116 128 S HN -0.064 nan 8.310 nan 0.000 0.472 129 E N 1.082 121.330 120.200 0.080 0.000 2.110 129 E HA -0.084 4.264 4.350 -0.004 0.000 0.193 129 E C 0.895 177.559 176.600 0.106 0.000 0.988 129 E CA 1.676 58.150 56.400 0.123 0.000 0.804 129 E CB -0.192 29.577 29.700 0.114 0.000 0.745 129 E HN 0.662 nan 8.360 nan 0.000 0.458 130 D N 0.532 120.965 120.400 0.056 0.000 2.097 130 D HA -0.140 4.498 4.640 -0.004 0.000 0.195 130 D C 1.400 177.704 176.300 0.005 0.000 0.989 130 D CA 1.130 55.139 54.000 0.015 0.000 0.827 130 D CB -0.305 40.500 40.800 0.007 0.000 0.966 130 D HN 0.094 nan 8.370 nan 0.000 0.456 131 D N -0.469 119.949 120.400 0.031 0.000 2.144 131 D HA -0.102 4.536 4.640 -0.004 0.000 0.199 131 D C 1.967 178.309 176.300 0.069 0.000 0.984 131 D CA 0.720 54.740 54.000 0.033 0.000 0.834 131 D CB -0.323 40.502 40.800 0.041 0.000 0.955 131 D HN -0.001 nan 8.370 nan 0.000 0.465 132 S N -0.208 115.567 115.700 0.125 0.000 2.356 132 S HA -0.194 4.273 4.470 -0.004 0.000 0.223 132 S C 1.816 176.544 174.600 0.214 0.000 1.032 132 S CA 1.431 59.771 58.200 0.233 0.000 1.005 132 S CB -0.042 63.361 63.200 0.339 0.000 0.867 132 S HN 0.134 nan 8.310 nan 0.000 0.449 133 K N 0.186 120.574 120.400 -0.020 0.000 2.103 133 K HA 0.074 4.392 4.320 -0.004 0.000 0.204 133 K C 2.187 178.646 176.600 -0.235 0.000 1.052 133 K CA 1.054 57.070 56.287 -0.452 0.000 0.945 133 K CB -0.228 31.874 32.500 -0.664 0.000 0.722 133 K HN 0.389 nan 8.250 nan 0.000 0.443 134 L N 0.409 121.547 121.223 -0.142 0.000 2.083 134 L HA -0.151 4.186 4.340 -0.004 0.000 0.209 134 L C 2.553 179.366 176.870 -0.095 0.000 1.083 134 L CA 1.163 55.920 54.840 -0.137 0.000 0.752 134 L CB -0.443 41.560 42.059 -0.094 0.000 0.899 134 L HN 0.275 nan 8.230 nan 0.000 0.433 135 A N -0.746 122.070 122.820 -0.006 0.000 1.873 135 A HA -0.170 4.148 4.320 -0.004 0.000 0.215 135 A C 2.491 180.168 177.584 0.156 0.000 1.186 135 A CA 1.893 53.947 52.037 0.028 0.000 0.616 135 A CB -0.579 18.515 19.000 0.157 0.000 0.823 135 A HN 0.353 nan 8.150 nan 0.000 0.442 136 S N -0.355 115.519 115.700 0.290 0.000 2.370 136 S HA -0.179 4.289 4.470 -0.004 0.000 0.226 136 S C 2.070 176.869 174.600 0.331 0.000 1.033 136 S CA 1.502 59.987 58.200 0.475 0.000 1.011 136 S CB -0.327 63.253 63.200 0.634 0.000 0.852 136 S HN 0.584 nan 8.310 nan 0.000 0.457 137 R N 1.061 121.507 120.500 -0.089 0.000 2.096 137 R HA -0.002 4.336 4.340 -0.004 0.000 0.235 137 R C 2.353 178.567 176.300 -0.143 0.000 1.127 137 R CA 1.086 56.945 56.100 -0.402 0.000 0.968 137 R CB -0.167 29.757 30.300 -0.627 0.000 0.861 137 R HN 0.370 nan 8.270 nan 0.000 0.440 138 K N -0.366 119.956 120.400 -0.129 0.000 2.026 138 K HA -0.162 4.155 4.320 -0.004 0.000 0.208 138 K C 1.968 178.505 176.600 -0.105 0.000 1.048 138 K CA 1.510 57.702 56.287 -0.158 0.000 0.929 138 K CB -0.212 32.134 32.500 -0.256 0.000 0.713 138 K HN 0.170 nan 8.250 nan 0.000 0.439 139 Y N 0.961 121.286 120.300 0.042 0.000 2.181 139 Y HA -0.224 4.322 4.550 -0.006 0.000 0.288 139 Y C 2.516 178.463 175.900 0.077 0.000 1.146 139 Y CA 1.244 59.383 58.100 0.064 0.000 1.164 139 Y CB -0.693 37.820 38.460 0.088 0.000 0.982 139 Y HN 0.100 nan 8.280 nan 0.000 0.515 140 A N 0.334 123.313 122.820 0.265 0.000 1.908 140 A HA -0.221 4.096 4.320 -0.004 0.000 0.218 140 A C 2.320 179.983 177.584 0.131 0.000 1.181 140 A CA 1.793 53.961 52.037 0.218 0.000 0.627 140 A CB -0.561 18.618 19.000 0.299 0.000 0.818 140 A HN 0.400 nan 8.150 nan 0.000 0.445 141 R N -0.709 119.831 120.500 0.066 0.000 2.096 141 R HA -0.037 4.300 4.340 -0.004 0.000 0.235 141 R C 2.024 178.354 176.300 0.050 0.000 1.127 141 R CA 1.467 57.587 56.100 0.032 0.000 0.968 141 R CB -0.510 29.778 30.300 -0.019 0.000 0.861 141 R HN 0.587 nan 8.270 nan 0.000 0.440 142 I N 0.766 121.370 120.570 0.058 0.000 2.179 142 I HA -0.289 3.879 4.170 -0.004 0.000 0.242 142 I C 2.180 178.364 176.117 0.112 0.000 1.088 142 I CA 1.058 62.401 61.300 0.072 0.000 1.357 142 I CB -0.213 37.836 38.000 0.080 0.000 1.051 142 I HN 0.100 nan 8.210 nan 0.000 0.409 143 I N 0.398 121.051 120.570 0.139 0.000 2.252 143 I HA -0.275 3.892 4.170 -0.004 0.000 0.245 143 I C 2.535 178.779 176.117 0.213 0.000 1.102 143 I CA 1.593 63.000 61.300 0.178 0.000 1.385 143 I CB -1.288 36.789 38.000 0.129 0.000 1.064 143 I HN 0.374 nan 8.210 nan 0.000 0.414 144 Q N 0.706 120.595 119.800 0.148 0.000 2.061 144 Q HA -0.219 4.118 4.340 -0.004 0.000 0.204 144 Q C 2.203 178.244 176.000 0.069 0.000 0.984 144 Q CA 1.663 57.535 55.803 0.115 0.000 0.846 144 Q CB -0.056 28.730 28.738 0.081 0.000 0.902 144 Q HN 0.441 nan 8.270 nan 0.000 0.421 145 K N 0.184 120.617 120.400 0.055 0.000 2.209 145 K HA -0.097 4.220 4.320 -0.004 0.000 0.204 145 K C 1.783 178.384 176.600 0.002 0.000 1.048 145 K CA 0.798 57.098 56.287 0.023 0.000 0.940 145 K CB 0.002 32.517 32.500 0.025 0.000 0.729 145 K HN 0.255 nan 8.250 nan 0.000 0.451 146 I N -0.395 120.194 120.570 0.032 0.000 2.830 146 I HA -0.104 4.063 4.170 -0.004 0.000 0.263 146 I C 1.274 177.265 176.117 -0.210 0.000 1.230 146 I CA 0.938 62.215 61.300 -0.037 0.000 1.480 146 I CB 0.139 38.202 38.000 0.106 0.000 1.095 146 I HN 0.426 nan 8.210 nan 0.000 0.455 147 G N 0.026 108.724 108.800 -0.171 0.000 2.227 147 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.168 147 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.168 147 G C 0.039 174.720 174.900 -0.366 0.000 1.006 147 G CA -0.751 44.170 45.100 -0.299 0.000 0.684 147 G HN 0.108 nan 8.290 nan 0.000 0.489 148 F N 1.229 121.161 119.950 -0.030 0.000 2.375 148 F HA 0.647 5.171 4.527 -0.004 0.000 0.333 148 F C 1.184 176.984 175.800 -0.000 0.000 1.104 148 F CA -0.093 57.897 58.000 -0.016 0.000 1.149 148 F CB 1.665 40.658 39.000 -0.011 0.000 1.190 148 F HN 0.137 nan 8.300 nan 0.000 0.533 149 A N 2.583 125.521 122.820 0.196 0.000 3.029 149 A HA 0.547 4.864 4.320 -0.004 0.000 0.251 149 A C 0.392 178.048 177.584 0.121 0.000 1.749 149 A CA -0.122 51.984 52.037 0.116 0.000 1.386 149 A CB -1.506 17.543 19.000 0.082 0.000 1.043 149 A HN 0.708 nan 8.150 nan 0.000 0.638 150 A N 1.326 124.231 122.820 0.141 0.000 2.363 150 A HA 0.605 4.923 4.320 -0.004 0.000 0.270 150 A C 0.435 178.090 177.584 0.118 0.000 1.121 150 A CA -0.229 51.882 52.037 0.123 0.000 0.800 150 A CB 0.510 19.592 19.000 0.137 0.000 1.052 150 A HN 0.437 nan 8.150 nan 0.000 0.493 151 K N 0.392 120.862 120.400 0.117 0.000 2.316 151 K HA 0.496 4.813 4.320 -0.004 0.000 0.234 151 K C -1.591 175.132 176.600 0.206 0.000 1.054 151 K CA -0.500 55.869 56.287 0.138 0.000 0.879 151 K CB 1.472 34.029 32.500 0.096 0.000 1.252 151 K HN 0.580 nan 8.250 nan 0.000 0.471 152 F N 1.851 121.831 119.950 0.050 0.000 2.363 152 F HA 0.215 4.739 4.527 -0.005 0.000 0.366 152 F C -0.346 175.497 175.800 0.072 0.000 1.083 152 F CA -0.334 57.705 58.000 0.064 0.000 1.176 152 F CB 0.467 39.494 39.000 0.045 0.000 1.432 152 F HN 0.396 nan 8.300 nan 0.000 0.482 153 T N 0.060 114.499 114.554 -0.192 0.000 2.908 153 T HA 0.372 4.719 4.350 -0.004 0.000 0.290 153 T C -0.326 174.258 174.700 -0.193 0.000 1.034 153 T CA -0.657 61.358 62.100 -0.141 0.000 1.010 153 T CB 1.693 70.537 68.868 -0.041 0.000 1.068 153 T HN 0.328 nan 8.240 nan 0.000 0.481 154 D N 0.191 120.525 120.400 -0.110 0.000 2.708 154 D HA -0.172 4.465 4.640 -0.004 0.000 0.236 154 D C -0.417 175.809 176.300 -0.124 0.000 1.146 154 D CA 0.634 54.580 54.000 -0.091 0.000 0.662 154 D CB -1.518 39.231 40.800 -0.086 0.000 1.059 154 D HN 0.644 nan 8.370 nan 0.000 0.428 155 F N 1.340 121.116 119.950 -0.289 0.000 2.578 155 F HA 0.232 4.756 4.527 -0.005 0.000 0.376 155 F C 0.576 176.320 175.800 -0.094 0.000 1.085 155 F CA 0.298 58.145 58.000 -0.255 0.000 1.260 155 F CB 0.532 39.404 39.000 -0.214 0.000 1.095 155 F HN -0.084 nan 8.300 nan 0.000 0.573 156 K N 7.742 127.603 120.400 -0.898 0.000 2.553 156 K HA 0.392 4.709 4.320 -0.004 0.000 0.250 156 K C -1.339 174.848 176.600 -0.688 0.000 0.953 156 K CA -0.671 55.233 56.287 -0.638 0.000 0.800 156 K CB 1.213 33.534 32.500 -0.299 0.000 1.243 156 K HN 0.716 nan 8.250 nan 0.000 0.435 157 I N 4.633 124.897 120.570 -0.509 0.000 2.471 157 I HA -0.007 4.161 4.170 -0.004 0.000 0.286 157 I C 1.128 177.138 176.117 -0.179 0.000 1.079 157 I CA 0.033 61.158 61.300 -0.291 0.000 1.398 157 I CB 1.300 39.229 38.000 -0.118 0.000 1.403 157 I HN 0.633 nan 8.210 nan 0.000 0.530 158 Q N 3.793 123.509 119.800 -0.141 0.000 2.392 158 Q HA 0.196 4.534 4.340 -0.004 0.000 0.219 158 Q C -0.146 175.817 176.000 -0.062 0.000 0.895 158 Q CA 0.374 56.119 55.803 -0.097 0.000 0.929 158 Q CB 0.435 29.118 28.738 -0.091 0.000 1.077 158 Q HN 0.662 nan 8.270 nan 0.000 0.532 159 N N -0.269 118.401 118.700 -0.050 0.000 2.555 159 N HA 0.384 5.122 4.740 -0.004 0.000 0.265 159 N C -1.931 173.566 175.510 -0.023 0.000 1.135 159 N CA -0.260 52.770 53.050 -0.032 0.000 0.925 159 N CB 1.443 39.916 38.487 -0.024 0.000 1.662 159 N HN -0.116 nan 8.380 nan 0.000 0.489 160 I N 2.009 122.564 120.570 -0.024 0.000 2.533 160 I HA 0.476 4.644 4.170 -0.004 0.000 0.290 160 I C -0.739 175.367 176.117 -0.018 0.000 1.056 160 I CA -1.066 60.220 61.300 -0.023 0.000 1.057 160 I CB 2.145 40.118 38.000 -0.045 0.000 1.240 160 I HN 0.172 nan 8.210 nan 0.000 0.423 161 V N 4.396 124.307 119.914 -0.006 0.000 2.495 161 V HA 0.822 4.940 4.120 -0.004 0.000 0.298 161 V C 0.366 176.462 176.094 0.004 0.000 1.031 161 V CA -0.385 61.918 62.300 0.005 0.000 0.871 161 V CB 1.617 33.450 31.823 0.016 0.000 0.988 161 V HN 0.918 nan 8.190 nan 0.000 0.432 162 G N 2.317 111.123 108.800 0.010 0.000 2.658 162 G HA2 0.826 4.783 3.960 -0.004 0.000 0.292 162 G HA3 0.826 4.783 3.960 -0.004 0.000 0.292 162 G C -0.817 174.093 174.900 0.016 0.000 1.320 162 G CA -0.287 44.819 45.100 0.009 0.000 0.933 162 G HN 1.016 nan 8.290 nan 0.000 0.476 163 S N -2.161 113.536 115.700 -0.006 0.000 2.579 163 S HA 0.798 5.266 4.470 -0.004 0.000 0.272 163 S C -0.357 174.194 174.600 -0.081 0.000 1.141 163 S CA -0.251 57.941 58.200 -0.014 0.000 0.843 163 S CB 1.163 64.365 63.200 0.004 0.000 1.122 163 S HN 2.116 nan 8.310 nan 0.000 0.468 164 C N -0.327 118.911 119.300 -0.103 0.000 3.284 164 C HA 0.900 5.358 4.460 -0.004 0.000 0.348 164 C C -2.039 172.886 174.990 -0.109 0.000 1.448 164 C CA -0.650 58.257 59.018 -0.184 0.000 1.223 164 C CB 0.780 28.246 27.740 -0.457 0.000 1.588 164 C HN 0.997 nan 8.230 nan 0.000 0.451 165 D N 0.073 120.406 120.400 -0.112 0.000 2.686 165 D HA 0.463 5.101 4.640 -0.004 0.000 0.249 165 D C 0.628 176.900 176.300 -0.048 0.000 1.260 165 D CA -0.295 53.669 54.000 -0.061 0.000 0.910 165 D CB 2.117 42.886 40.800 -0.052 0.000 1.323 165 D HN 1.124 nan 8.370 nan 0.000 0.561 166 V N 1.245 121.114 119.914 -0.075 0.000 3.623 166 V HA 0.192 4.310 4.120 -0.004 0.000 0.271 166 V C 0.869 176.845 176.094 -0.197 0.000 1.248 166 V CA 0.248 62.484 62.300 -0.107 0.000 1.156 166 V CB -1.060 30.551 31.823 -0.352 0.000 0.870 166 V HN 0.763 nan 8.190 nan 0.000 0.453 167 K N 0.633 120.953 120.400 -0.132 0.000 3.069 167 K HA -0.210 4.108 4.320 -0.004 0.000 0.267 167 K C -0.358 176.307 176.600 0.109 0.000 1.082 167 K CA 1.207 57.490 56.287 -0.007 0.000 0.782 167 K CB -1.917 30.620 32.500 0.062 0.000 1.230 167 K HN 0.911 nan 8.250 nan 0.000 0.488 168 F N -2.636 117.356 119.950 0.070 0.000 2.628 168 F HA 0.599 5.124 4.527 -0.003 0.000 0.309 168 F C -2.982 172.844 175.800 0.043 0.000 1.108 168 F CA -3.083 54.947 58.000 0.049 0.000 0.971 168 F CB 0.884 39.909 39.000 0.042 0.000 1.279 168 F HN -0.296 nan 8.300 nan 0.000 0.441 169 P HA 0.248 nan 4.420 nan 0.000 0.272 169 P C -0.762 176.697 177.300 0.266 0.000 1.223 169 P CA -0.035 63.187 63.100 0.204 0.000 0.784 169 P CB 1.467 33.251 31.700 0.139 0.000 0.923 170 I N 2.479 123.141 120.570 0.153 0.000 2.474 170 I HA 0.314 4.481 4.170 -0.004 0.000 0.294 170 I C 1.100 177.258 176.117 0.068 0.000 1.005 170 I CA -0.941 60.440 61.300 0.135 0.000 1.113 170 I CB 1.452 39.483 38.000 0.051 0.000 1.289 170 I HN 0.266 nan 8.210 nan 0.000 0.436 171 R N 5.550 126.111 120.500 0.102 0.000 2.891 171 R HA 0.295 4.633 4.340 -0.004 0.000 0.248 171 R C 1.109 177.365 176.300 -0.074 0.000 1.439 171 R CA -0.248 55.893 56.100 0.068 0.000 1.288 171 R CB 0.341 30.747 30.300 0.177 0.000 1.212 171 R HN 0.589 nan 8.270 nan 0.000 0.605 172 L N 0.968 122.064 121.223 -0.211 0.000 2.042 172 L HA -0.240 4.097 4.340 -0.004 0.000 0.210 172 L C 2.426 178.956 176.870 -0.566 0.000 1.076 172 L CA 1.568 56.102 54.840 -0.511 0.000 0.749 172 L CB -0.315 41.229 42.059 -0.859 0.000 0.893 172 L HN 0.585 nan 8.230 nan 0.000 0.432 173 E N 0.494 120.507 120.200 -0.312 0.000 2.051 173 E HA -0.190 4.158 4.350 -0.004 0.000 0.192 173 E C 2.193 178.641 176.600 -0.252 0.000 0.991 173 E CA 1.285 57.553 56.400 -0.221 0.000 0.799 173 E CB -0.185 29.536 29.700 0.034 0.000 0.748 173 E HN 0.424 nan 8.360 nan 0.000 0.449 174 G N 1.215 109.987 108.800 -0.047 0.000 2.422 174 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.218 174 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.218 174 G C 1.539 176.193 174.900 -0.410 0.000 1.140 174 G CA 0.555 45.704 45.100 0.080 0.000 0.775 174 G HN 0.316 nan 8.290 nan 0.000 0.545 175 L N 0.367 121.097 121.223 -0.822 0.000 2.072 175 L HA 0.113 4.451 4.340 -0.004 0.000 0.205 175 L C 3.178 179.809 176.870 -0.398 0.000 1.079 175 L CA 1.379 55.538 54.840 -1.134 0.000 0.752 175 L CB -0.230 41.333 42.059 -0.826 0.000 0.906 175 L HN 0.271 nan 8.230 nan 0.000 0.436 176 A N -0.249 122.367 122.820 -0.340 0.000 1.902 176 A HA -0.226 4.091 4.320 -0.004 0.000 0.217 176 A C 2.026 179.556 177.584 -0.090 0.000 1.181 176 A CA 1.609 53.522 52.037 -0.206 0.000 0.623 176 A CB -1.032 17.796 19.000 -0.286 0.000 0.818 176 A HN 0.491 nan 8.150 nan 0.000 0.443 177 F N 1.100 121.042 119.950 -0.014 0.000 2.134 177 F HA -0.212 4.313 4.527 -0.003 0.000 0.299 177 F C 3.004 178.809 175.800 0.007 0.000 1.097 177 F CA 1.341 59.347 58.000 0.009 0.000 1.264 177 F CB -0.123 38.892 39.000 0.025 0.000 1.001 177 F HN 0.375 nan 8.300 nan 0.000 0.479 178 S N -1.110 114.718 115.700 0.213 0.000 2.428 178 S HA -0.173 4.295 4.470 -0.004 0.000 0.230 178 S C 0.426 174.957 174.600 -0.115 0.000 1.014 178 S CA 0.958 59.220 58.200 0.104 0.000 0.957 178 S CB -0.649 62.706 63.200 0.258 0.000 0.784 178 S HN 0.423 nan 8.310 nan 0.000 0.499 179 H N 0.681 119.796 119.070 0.075 0.000 2.429 179 H HA 0.554 5.107 4.556 -0.004 0.000 0.237 179 H C 1.443 176.754 175.328 -0.029 0.000 1.378 179 H CA -0.324 55.788 56.048 0.106 0.000 1.170 179 H CB 0.014 29.974 29.762 0.330 0.000 1.671 179 H HN 0.330 nan 8.280 nan 0.000 0.541 180 G N 0.268 109.066 108.800 -0.004 0.000 2.442 180 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.219 180 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.219 180 G C 1.783 176.589 174.900 -0.158 0.000 1.141 180 G CA 1.549 46.622 45.100 -0.045 0.000 0.763 180 G HN 0.555 nan 8.290 nan 0.000 0.554 181 T N -2.456 111.888 114.554 -0.350 0.000 3.055 181 T HA 0.151 4.499 4.350 -0.004 0.000 0.265 181 T C 1.840 176.246 174.700 -0.491 0.000 1.111 181 T CA 0.531 62.350 62.100 -0.469 0.000 1.118 181 T CB -0.324 68.155 68.868 -0.649 0.000 0.909 181 T HN 0.316 nan 8.240 nan 0.000 0.501 182 F N 1.173 121.003 119.950 -0.198 0.000 2.720 182 F HA 0.409 4.933 4.527 -0.004 0.000 0.301 182 F C 0.982 176.490 175.800 -0.487 0.000 1.103 182 F CA -0.927 56.809 58.000 -0.439 0.000 1.291 182 F CB 0.568 39.074 39.000 -0.824 0.000 1.086 182 F HN 0.023 nan 8.300 nan 0.000 0.592 183 S N -0.219 115.404 115.700 -0.127 0.000 2.549 183 S HA 0.583 5.050 4.470 -0.004 0.000 0.297 183 S C -0.268 174.322 174.600 -0.016 0.000 1.115 183 S CA -0.623 57.545 58.200 -0.053 0.000 1.059 183 S CB 1.863 65.075 63.200 0.020 0.000 1.046 183 S HN -0.057 nan 8.310 nan 0.000 0.506 184 S N 2.065 117.778 115.700 0.023 0.000 2.733 184 S HA 0.518 4.986 4.470 -0.004 0.000 0.294 184 S C -1.835 172.845 174.600 0.133 0.000 1.149 184 S CA -0.517 57.711 58.200 0.046 0.000 1.034 184 S CB 0.806 64.023 63.200 0.028 0.000 1.015 184 S HN 0.639 nan 8.310 nan 0.000 0.486 185 Y N 2.362 122.623 120.300 -0.064 0.000 2.317 185 Y HA 0.412 4.959 4.550 -0.004 0.000 0.325 185 Y C -0.902 174.965 175.900 -0.055 0.000 1.066 185 Y CA -0.884 57.175 58.100 -0.069 0.000 1.203 185 Y CB 1.005 39.383 38.460 -0.137 0.000 1.127 185 Y HN 0.655 nan 8.280 nan 0.000 0.451 186 E N 8.425 128.458 120.200 -0.278 0.000 3.108 186 E HA 0.221 4.568 4.350 -0.004 0.000 0.228 186 E C -2.070 174.331 176.600 -0.332 0.000 1.176 186 E CA -1.948 54.273 56.400 -0.298 0.000 0.881 186 E CB 1.129 30.768 29.700 -0.101 0.000 1.354 186 E HN 0.424 nan 8.360 nan 0.000 0.400 187 P HA -0.230 nan 4.420 nan 0.000 0.218 187 P C 0.808 178.015 177.300 -0.156 0.000 1.146 187 P CA 1.237 64.107 63.100 -0.382 0.000 0.820 187 P CB 0.471 31.898 31.700 -0.455 0.000 0.778 188 E N -1.353 118.766 120.200 -0.134 0.000 2.347 188 E HA -0.080 4.268 4.350 -0.004 0.000 0.196 188 E C 1.833 178.423 176.600 -0.017 0.000 1.008 188 E CA 0.196 56.559 56.400 -0.061 0.000 0.852 188 E CB -0.215 29.452 29.700 -0.054 0.000 0.783 188 E HN 0.136 nan 8.360 nan 0.000 0.505 189 L N -0.753 120.469 121.223 -0.001 0.000 2.189 189 L HA 0.239 4.576 4.340 -0.004 0.000 0.199 189 L C -0.154 176.823 176.870 0.179 0.000 1.074 189 L CA 1.103 55.983 54.840 0.066 0.000 0.783 189 L CB 0.480 42.572 42.059 0.055 0.000 0.955 189 L HN -0.063 nan 8.230 nan 0.000 0.460 190 F N 0.265 120.213 119.950 -0.003 0.000 2.588 190 F HA 0.465 4.989 4.527 -0.005 0.000 0.314 190 F C -2.104 173.746 175.800 0.083 0.000 1.134 190 F CA -2.057 55.975 58.000 0.054 0.000 0.961 190 F CB 1.378 40.415 39.000 0.062 0.000 1.239 190 F HN -0.150 nan 8.300 nan 0.000 0.448 191 P HA 0.110 nan 4.420 nan 0.000 0.233 191 P C 0.412 177.670 177.300 -0.071 0.000 1.167 191 P CA 0.609 63.598 63.100 -0.186 0.000 0.770 191 P CB 0.231 31.850 31.700 -0.134 0.000 0.837 192 G N 0.452 109.034 108.800 -0.363 0.000 2.412 192 G HA2 0.466 4.424 3.960 -0.004 0.000 0.318 192 G HA3 0.466 4.424 3.960 -0.004 0.000 0.318 192 G C -1.169 173.719 174.900 -0.020 0.000 1.146 192 G CA -0.689 44.131 45.100 -0.466 0.000 0.882 192 G HN 0.223 nan 8.290 nan 0.000 0.501 193 L N 1.835 122.932 121.223 -0.209 0.000 2.290 193 L HA 0.522 4.859 4.340 -0.004 0.000 0.284 193 L C -0.299 176.552 176.870 -0.031 0.000 1.078 193 L CA -0.713 54.086 54.840 -0.068 0.000 0.815 193 L CB 0.530 42.414 42.059 -0.293 0.000 1.162 193 L HN 0.335 nan 8.230 nan 0.000 0.435 194 I N 5.845 126.452 120.570 0.062 0.000 2.297 194 I HA 0.142 4.309 4.170 -0.004 0.000 0.291 194 I C -0.990 175.177 176.117 0.083 0.000 1.033 194 I CA -0.248 61.086 61.300 0.056 0.000 1.253 194 I CB 0.599 38.620 38.000 0.035 0.000 1.396 194 I HN 0.534 nan 8.210 nan 0.000 0.476 195 Y N 6.785 127.070 120.300 -0.026 0.000 2.342 195 Y HA 0.439 4.986 4.550 -0.005 0.000 0.338 195 Y C 0.007 175.914 175.900 0.011 0.000 0.965 195 Y CA -0.682 57.417 58.100 -0.003 0.000 1.159 195 Y CB 0.783 39.214 38.460 -0.049 0.000 1.157 195 Y HN 0.436 nan 8.280 nan 0.000 0.486 196 R N 7.031 127.450 120.500 -0.135 0.000 2.287 196 R HA 0.264 4.601 4.340 -0.004 0.000 0.327 196 R C -0.439 175.795 176.300 -0.110 0.000 1.109 196 R CA -0.422 55.653 56.100 -0.042 0.000 1.013 196 R CB 0.712 31.005 30.300 -0.012 0.000 1.126 196 R HN 0.711 nan 8.270 nan 0.000 0.503 197 M N 2.867 122.474 119.600 0.010 0.000 2.217 197 M HA 0.039 4.517 4.480 -0.004 0.000 0.354 197 M C 0.685 176.925 176.300 -0.099 0.000 1.225 197 M CA 0.025 55.289 55.300 -0.059 0.000 1.137 197 M CB 1.236 33.884 32.600 0.079 0.000 1.576 197 M HN 0.373 nan 8.290 nan 0.000 0.461 198 V N 3.104 122.906 119.914 -0.188 0.000 2.379 198 V HA 0.020 4.138 4.120 -0.004 0.000 0.243 198 V C 0.702 176.771 176.094 -0.042 0.000 1.035 198 V CA 1.355 63.607 62.300 -0.080 0.000 1.035 198 V CB -0.230 31.559 31.823 -0.056 0.000 0.673 198 V HN 0.805 nan 8.190 nan 0.000 0.457 199 K N 1.719 122.088 120.400 -0.052 0.000 2.579 199 K HA 0.352 4.670 4.320 -0.004 0.000 0.250 199 K C -2.768 173.823 176.600 -0.014 0.000 0.952 199 K CA -1.619 54.656 56.287 -0.020 0.000 0.857 199 K CB 2.125 34.620 32.500 -0.008 0.000 1.123 199 K HN 0.148 nan 8.250 nan 0.000 0.433 200 P HA 0.054 nan 4.420 nan 0.000 0.274 200 P C -1.074 176.224 177.300 -0.002 0.000 1.256 200 P CA -0.440 62.661 63.100 0.002 0.000 0.795 200 P CB 0.732 32.438 31.700 0.010 0.000 1.038 201 K N 1.571 121.970 120.400 -0.002 0.000 2.171 201 K HA 0.266 4.583 4.320 -0.004 0.000 0.274 201 K C -0.654 175.949 176.600 0.005 0.000 1.110 201 K CA -0.186 56.100 56.287 -0.001 0.000 0.952 201 K CB -0.411 32.089 32.500 -0.001 0.000 1.309 201 K HN 0.309 nan 8.250 nan 0.000 0.414 202 I N 3.693 124.272 120.570 0.016 0.000 2.686 202 I HA 0.257 4.425 4.170 -0.004 0.000 0.295 202 I C -0.447 175.700 176.117 0.051 0.000 1.114 202 I CA -1.022 60.295 61.300 0.029 0.000 1.038 202 I CB 2.044 40.065 38.000 0.035 0.000 1.238 202 I HN 0.114 nan 8.210 nan 0.000 0.420 203 V N 6.114 126.058 119.914 0.049 0.000 2.398 203 V HA 0.465 4.583 4.120 -0.004 0.000 0.286 203 V C -0.200 175.942 176.094 0.080 0.000 1.026 203 V CA -0.540 61.799 62.300 0.065 0.000 0.868 203 V CB 1.741 33.585 31.823 0.036 0.000 0.982 203 V HN 0.386 nan 8.190 nan 0.000 0.443 204 L N 5.821 127.113 121.223 0.114 0.000 2.334 204 L HA 0.604 4.942 4.340 -0.004 0.000 0.273 204 L C -0.410 176.498 176.870 0.064 0.000 1.013 204 L CA -0.242 54.652 54.840 0.091 0.000 0.816 204 L CB 1.633 43.729 42.059 0.063 0.000 1.278 204 L HN 0.403 nan 8.230 nan 0.000 0.431 205 L N 4.154 125.404 121.223 0.045 0.000 2.294 205 L HA 0.554 4.892 4.340 -0.004 0.000 0.283 205 L C -0.733 175.989 176.870 -0.247 0.000 1.015 205 L CA -0.286 54.508 54.840 -0.076 0.000 0.831 205 L CB 1.097 43.227 42.059 0.118 0.000 1.217 205 L HN 0.475 nan 8.230 nan 0.000 0.420 206 I N 3.099 123.430 120.570 -0.399 0.000 2.354 206 I HA 0.401 4.569 4.170 -0.004 0.000 0.292 206 I C -0.525 175.250 176.117 -0.569 0.000 0.989 206 I CA -0.279 60.823 61.300 -0.331 0.000 1.188 206 I CB 1.194 39.064 38.000 -0.217 0.000 1.342 206 I HN 0.323 nan 8.210 nan 0.000 0.457 207 F N 4.143 124.073 119.950 -0.033 0.000 2.483 207 F HA 0.338 4.862 4.527 -0.004 0.000 0.329 207 F C 1.206 176.970 175.800 -0.061 0.000 1.064 207 F CA -0.708 57.262 58.000 -0.051 0.000 0.986 207 F CB 1.162 40.136 39.000 -0.044 0.000 1.218 207 F HN 0.095 nan 8.300 nan 0.000 0.484 208 V N 0.630 120.623 119.914 0.131 0.000 2.392 208 V HA -0.290 3.828 4.120 -0.004 0.000 0.249 208 V C 2.126 178.267 176.094 0.078 0.000 1.059 208 V CA 2.408 64.750 62.300 0.069 0.000 1.051 208 V CB -0.944 30.922 31.823 0.072 0.000 0.658 208 V HN 0.910 nan 8.190 nan 0.000 0.455 209 S N 0.037 115.792 115.700 0.092 0.000 2.469 209 S HA 0.032 4.499 4.470 -0.004 0.000 0.238 209 S C 1.747 176.361 174.600 0.024 0.000 0.998 209 S CA 1.187 59.418 58.200 0.052 0.000 0.957 209 S CB -0.050 63.164 63.200 0.024 0.000 0.764 209 S HN 1.281 nan 8.310 nan 0.000 0.514 210 G N 0.348 109.160 108.800 0.020 0.000 2.176 210 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.232 210 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.232 210 G C -0.037 174.846 174.900 -0.030 0.000 0.986 210 G CA -0.022 45.025 45.100 -0.088 0.000 0.643 210 G HN 0.455 nan 8.290 nan 0.000 0.522 211 K N 0.725 121.161 120.400 0.059 0.000 2.218 211 K HA 0.602 4.920 4.320 -0.004 0.000 0.276 211 K C 0.334 177.065 176.600 0.218 0.000 1.022 211 K CA -0.190 56.145 56.287 0.080 0.000 0.946 211 K CB 1.237 33.745 32.500 0.014 0.000 1.000 211 K HN 0.264 nan 8.250 nan 0.000 0.468 212 I N 2.321 122.989 120.570 0.163 0.000 2.608 212 I HA 0.323 4.490 4.170 -0.004 0.000 0.295 212 I C -0.196 176.029 176.117 0.180 0.000 1.049 212 I CA -1.060 60.358 61.300 0.197 0.000 1.063 212 I CB 1.793 39.893 38.000 0.167 0.000 1.248 212 I HN 0.103 nan 8.210 nan 0.000 0.424 213 V N 6.386 126.434 119.914 0.224 0.000 2.555 213 V HA 0.551 4.668 4.120 -0.004 0.000 0.302 213 V C -0.419 175.750 176.094 0.126 0.000 1.038 213 V CA -0.558 61.848 62.300 0.176 0.000 0.887 213 V CB 2.421 34.394 31.823 0.250 0.000 0.991 213 V HN 0.440 nan 8.190 nan 0.000 0.434 214 L N 4.065 125.342 121.223 0.090 0.000 2.385 214 L HA 0.825 5.163 4.340 -0.004 0.000 0.273 214 L C -0.123 176.776 176.870 0.049 0.000 0.990 214 L CA 0.125 55.010 54.840 0.075 0.000 0.821 214 L CB 2.180 44.288 42.059 0.081 0.000 1.279 214 L HN 0.722 nan 8.230 nan 0.000 0.412 215 T N 0.535 115.114 114.554 0.041 0.000 2.816 215 T HA 0.648 4.996 4.350 -0.004 0.000 0.299 215 T C 0.380 175.087 174.700 0.012 0.000 1.230 215 T CA 0.193 62.306 62.100 0.022 0.000 1.007 215 T CB 1.646 70.528 68.868 0.024 0.000 1.289 215 T HN 0.984 nan 8.240 nan 0.000 0.508 216 G N 0.611 109.411 108.800 -0.001 0.000 2.159 216 G HA2 0.118 4.076 3.960 -0.004 0.000 0.227 216 G HA3 0.118 4.076 3.960 -0.004 0.000 0.227 216 G C 0.291 175.182 174.900 -0.015 0.000 0.986 216 G CA 0.172 45.268 45.100 -0.007 0.000 0.651 216 G HN 1.244 nan 8.290 nan 0.000 0.523 217 A N -0.097 122.710 122.820 -0.022 0.000 2.340 217 A HA 0.737 5.055 4.320 -0.004 0.000 0.268 217 A C 1.259 178.819 177.584 -0.039 0.000 1.100 217 A CA 0.375 52.391 52.037 -0.034 0.000 0.803 217 A CB 0.584 19.552 19.000 -0.054 0.000 1.043 217 A HN 0.098 nan 8.150 nan 0.000 0.488 218 K N -0.135 120.241 120.400 -0.040 0.000 2.334 218 K HA 0.053 4.371 4.320 -0.004 0.000 0.195 218 K C 0.389 176.964 176.600 -0.042 0.000 1.045 218 K CA 0.824 57.086 56.287 -0.042 0.000 1.004 218 K CB 0.324 32.802 32.500 -0.037 0.000 0.837 218 K HN 0.930 nan 8.250 nan 0.000 0.510 219 Q N -0.566 119.204 119.800 -0.049 0.000 2.379 219 Q HA 0.287 4.625 4.340 -0.004 0.000 0.278 219 Q C 0.406 176.337 176.000 -0.115 0.000 1.068 219 Q CA -0.705 55.064 55.803 -0.057 0.000 0.816 219 Q CB 1.582 30.300 28.738 -0.033 0.000 1.387 219 Q HN -0.058 nan 8.270 nan 0.000 0.413 220 R N 0.884 121.286 120.500 -0.162 0.000 2.127 220 R HA -0.188 4.150 4.340 -0.004 0.000 0.238 220 R C 0.552 176.523 176.300 -0.548 0.000 1.134 220 R CA 2.041 57.923 56.100 -0.363 0.000 0.975 220 R CB -0.208 29.866 30.300 -0.378 0.000 0.865 220 R HN 0.638 nan 8.270 nan 0.000 0.447 221 E N 1.174 121.213 120.200 -0.268 0.000 2.209 221 E HA -0.164 4.183 4.350 -0.004 0.000 0.196 221 E C 1.649 178.211 176.600 -0.064 0.000 0.993 221 E CA 1.654 57.991 56.400 -0.105 0.000 0.819 221 E CB -0.037 29.679 29.700 0.027 0.000 0.745 221 E HN 0.609 nan 8.360 nan 0.000 0.477 222 E N -0.073 120.074 120.200 -0.089 0.000 2.106 222 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 222 E C 1.770 178.354 176.600 -0.027 0.000 0.984 222 E CA 0.570 56.949 56.400 -0.036 0.000 0.806 222 E CB -0.003 29.676 29.700 -0.036 0.000 0.750 222 E HN 0.201 nan 8.360 nan 0.000 0.458 223 I N 0.604 121.107 120.570 -0.111 0.000 2.179 223 I HA -0.247 3.921 4.170 -0.004 0.000 0.242 223 I C 2.158 178.339 176.117 0.107 0.000 1.088 223 I CA 1.521 62.788 61.300 -0.054 0.000 1.357 223 I CB -1.104 36.794 38.000 -0.170 0.000 1.051 223 I HN 0.136 nan 8.210 nan 0.000 0.409 224 Y N 1.429 121.769 120.300 0.066 0.000 2.145 224 Y HA -0.182 4.366 4.550 -0.004 0.000 0.286 224 Y C 2.781 178.750 175.900 0.115 0.000 1.145 224 Y CA 0.815 58.970 58.100 0.092 0.000 1.148 224 Y CB -1.274 37.221 38.460 0.058 0.000 0.981 224 Y HN 0.317 nan 8.280 nan 0.000 0.507 225 Q N -0.531 119.407 119.800 0.230 0.000 2.119 225 Q HA -0.125 4.213 4.340 -0.004 0.000 0.201 225 Q C 2.538 178.602 176.000 0.107 0.000 0.972 225 Q CA 1.227 57.114 55.803 0.139 0.000 0.847 225 Q CB -0.347 28.445 28.738 0.089 0.000 0.903 225 Q HN 0.493 nan 8.270 nan 0.000 0.433 226 A N 0.675 123.562 122.820 0.110 0.000 1.902 226 A HA -0.192 4.126 4.320 -0.004 0.000 0.217 226 A C 1.836 179.481 177.584 0.101 0.000 1.181 226 A CA 1.112 53.198 52.037 0.080 0.000 0.623 226 A CB -0.713 18.334 19.000 0.079 0.000 0.818 226 A HN 0.420 nan 8.150 nan 0.000 0.443 227 F N 0.923 120.903 119.950 0.051 0.000 2.146 227 F HA -0.103 4.421 4.527 -0.004 0.000 0.298 227 F C 2.202 178.045 175.800 0.071 0.000 1.096 227 F CA 1.871 59.905 58.000 0.056 0.000 1.275 227 F CB -0.099 38.948 39.000 0.077 0.000 1.008 227 F HN 0.200 nan 8.300 nan 0.000 0.480 228 E N 0.605 120.803 120.200 -0.005 0.000 2.085 228 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 228 E C 2.411 178.948 176.600 -0.105 0.000 0.994 228 E CA 1.242 57.591 56.400 -0.086 0.000 0.801 228 E CB -0.886 28.831 29.700 0.030 0.000 0.743 228 E HN 0.485 nan 8.360 nan 0.000 0.453 229 A N 0.691 123.469 122.820 -0.069 0.000 1.930 229 A HA -0.117 4.201 4.320 -0.004 0.000 0.217 229 A C 2.195 179.699 177.584 -0.132 0.000 1.175 229 A CA 0.971 52.967 52.037 -0.069 0.000 0.627 229 A CB -0.335 18.640 19.000 -0.043 0.000 0.815 229 A HN 0.204 nan 8.150 nan 0.000 0.443 230 I N -2.168 118.274 120.570 -0.212 0.000 2.876 230 I HA -0.021 4.146 4.170 -0.004 0.000 0.264 230 I C 1.969 177.907 176.117 -0.298 0.000 1.204 230 I CA 0.444 61.566 61.300 -0.298 0.000 1.485 230 I CB -0.351 37.452 38.000 -0.328 0.000 1.103 230 I HN 0.454 nan 8.210 nan 0.000 0.446 231 Y N 2.510 122.512 120.300 -0.497 0.000 2.114 231 Y HA -0.200 4.347 4.550 -0.004 0.000 0.282 231 Y C -0.644 175.162 175.900 -0.156 0.000 1.165 231 Y CA 2.087 59.926 58.100 -0.434 0.000 1.148 231 Y CB -1.828 36.296 38.460 -0.560 0.000 0.972 231 Y HN 0.194 nan 8.280 nan 0.000 0.504 232 P HA -0.189 nan 4.420 nan 0.000 0.216 232 P C 1.888 179.108 177.300 -0.133 0.000 1.150 232 P CA 2.059 65.088 63.100 -0.118 0.000 0.837 232 P CB -0.042 31.646 31.700 -0.020 0.000 0.786 233 V N -0.649 119.200 119.914 -0.108 0.000 2.358 233 V HA -0.214 3.904 4.120 -0.004 0.000 0.246 233 V C 2.409 178.523 176.094 0.033 0.000 1.047 233 V CA 1.563 63.853 62.300 -0.017 0.000 1.035 233 V CB -1.241 30.492 31.823 -0.149 0.000 0.658 233 V HN 0.078 nan 8.190 nan 0.000 0.452 234 L N -0.428 120.732 121.223 -0.104 0.000 2.046 234 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 234 L C 2.680 179.624 176.870 0.123 0.000 1.077 234 L CA 1.697 56.538 54.840 0.002 0.000 0.747 234 L CB -0.714 41.277 42.059 -0.113 0.000 0.896 234 L HN 0.274 nan 8.230 nan 0.000 0.432 235 S N -0.600 115.039 115.700 -0.102 0.000 2.382 235 S HA -0.233 4.235 4.470 -0.004 0.000 0.228 235 S C 1.919 176.378 174.600 -0.234 0.000 1.027 235 S CA 1.370 59.425 58.200 -0.241 0.000 0.991 235 S CB -0.133 62.864 63.200 -0.339 0.000 0.823 235 S HN 0.411 nan 8.310 nan 0.000 0.469 236 E N -0.562 119.520 120.200 -0.196 0.000 2.153 236 E HA -0.127 4.221 4.350 -0.004 0.000 0.194 236 E C 0.092 176.363 176.600 -0.549 0.000 0.988 236 E CA 0.960 57.147 56.400 -0.355 0.000 0.811 236 E CB 0.002 29.485 29.700 -0.362 0.000 0.746 236 E HN 0.534 nan 8.360 nan 0.000 0.466 237 F N 0.559 120.483 119.950 -0.042 0.000 2.850 237 F HA 0.283 4.808 4.527 -0.004 0.000 0.306 237 F C 0.608 176.408 175.800 0.001 0.000 1.162 237 F CA -0.534 57.459 58.000 -0.013 0.000 1.327 237 F CB 0.302 39.299 39.000 -0.005 0.000 0.953 237 F HN -0.184 nan 8.300 nan 0.000 0.507 238 R N 2.059 122.567 120.500 0.013 0.000 2.679 238 R HA 0.096 4.434 4.340 -0.004 0.000 0.268 238 R C 0.279 176.588 176.300 0.015 0.000 1.044 238 R CA -0.244 55.837 56.100 -0.032 0.000 1.105 238 R CB 0.585 30.594 30.300 -0.485 0.000 0.989 238 R HN 0.144 nan 8.270 nan 0.000 0.447 239 K N 4.477 124.924 120.400 0.078 0.000 2.205 239 K HA 0.115 4.433 4.320 -0.004 0.000 0.279 239 K C -0.146 176.470 176.600 0.026 0.000 1.027 239 K CA -0.406 55.919 56.287 0.065 0.000 0.932 239 K CB 0.669 33.225 32.500 0.092 0.000 1.032 239 K HN 0.678 nan 8.250 nan 0.000 0.466 240 M N 0.000 119.611 119.600 0.019 0.000 2.572 240 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 240 M CA 0.000 55.303 55.300 0.006 0.000 0.988 240 M CB 0.000 32.611 32.600 0.018 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411