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 1rm1_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 0.000 174.394 174.600 -0.344 0.000 1.055 61 S CA 0.000 57.820 58.200 -0.634 0.000 1.107 61 S CB 0.000 62.669 63.200 -0.885 0.000 0.593 62 G N 1.783 110.486 108.800 -0.161 0.000 2.176 62 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.253 62 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.253 62 G C -0.068 174.798 174.900 -0.056 0.000 0.979 62 G CA 0.331 45.380 45.100 -0.084 0.000 0.641 62 G HN 0.831 nan 8.290 nan 0.000 0.530 63 I N 0.339 120.896 120.570 -0.023 0.000 2.603 63 I HA 0.613 4.783 4.170 -0.000 0.000 0.300 63 I C -0.181 175.884 176.117 -0.087 0.000 1.017 63 I CA -1.410 59.871 61.300 -0.032 0.000 1.098 63 I CB 2.403 40.407 38.000 0.005 0.000 1.279 63 I HN -0.127 nan 8.210 nan 0.000 0.437 64 V N 5.657 125.456 119.914 -0.192 0.000 2.409 64 V HA 0.315 4.435 4.120 -0.000 0.000 0.290 64 V C -2.120 173.827 176.094 -0.245 0.000 1.017 64 V CA -1.606 60.541 62.300 -0.255 0.000 0.841 64 V CB 1.368 33.023 31.823 -0.281 0.000 1.003 64 V HN 0.607 nan 8.190 nan 0.000 0.426 65 P HA 0.062 nan 4.420 nan 0.000 0.265 65 P C -0.122 177.195 177.300 0.029 0.000 1.187 65 P CA 0.240 63.239 63.100 -0.168 0.000 0.766 65 P CB 0.465 32.105 31.700 -0.100 0.000 0.820 66 T N 3.753 118.295 114.554 -0.020 0.000 2.744 66 T HA 0.257 4.607 4.350 -0.000 0.000 0.291 66 T C 0.298 175.012 174.700 0.024 0.000 0.957 66 T CA -0.399 61.711 62.100 0.016 0.000 1.002 66 T CB 0.174 69.032 68.868 -0.017 0.000 0.919 66 T HN 0.129 nan 8.240 nan 0.000 0.468 67 L N 4.487 125.735 121.223 0.042 0.000 2.477 67 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 67 L C 1.488 178.367 176.870 0.015 0.000 1.157 67 L CA 0.692 55.543 54.840 0.018 0.000 0.889 67 L CB 0.534 42.603 42.059 0.016 0.000 1.158 67 L HN 0.644 nan 8.230 nan 0.000 0.473 68 Q N 1.956 121.762 119.800 0.010 0.000 2.353 68 Q HA 0.218 4.558 4.340 -0.000 0.000 0.240 68 Q C -0.061 175.949 176.000 0.017 0.000 0.868 68 Q CA 0.157 55.967 55.803 0.011 0.000 0.944 68 Q CB 0.651 29.393 28.738 0.008 0.000 1.104 68 Q HN 0.682 nan 8.270 nan 0.000 0.531 69 N N -0.060 118.651 118.700 0.017 0.000 2.516 69 N HA 0.362 5.102 4.740 -0.000 0.000 0.268 69 N C -1.962 173.562 175.510 0.024 0.000 1.096 69 N CA -0.227 52.837 53.050 0.023 0.000 0.954 69 N CB 1.403 39.901 38.487 0.020 0.000 1.676 69 N HN -0.099 nan 8.380 nan 0.000 0.490 70 I N 2.429 123.022 120.570 0.038 0.000 2.499 70 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 70 I C -0.740 175.406 176.117 0.049 0.000 1.048 70 I CA -1.089 60.236 61.300 0.042 0.000 1.062 70 I CB 2.116 40.154 38.000 0.063 0.000 1.238 70 I HN 0.207 nan 8.210 nan 0.000 0.426 71 V N 5.385 125.313 119.914 0.023 0.000 2.398 71 V HA 0.784 4.904 4.120 -0.000 0.000 0.286 71 V C 0.181 176.261 176.094 -0.023 0.000 1.026 71 V CA -0.305 62.004 62.300 0.014 0.000 0.868 71 V CB 1.410 33.234 31.823 0.002 0.000 0.982 71 V HN 0.837 nan 8.190 nan 0.000 0.443 72 A N 3.576 126.383 122.820 -0.022 0.000 2.454 72 A HA 0.951 5.271 4.320 -0.000 0.000 0.302 72 A C -0.116 177.402 177.584 -0.111 0.000 1.079 72 A CA -0.514 51.433 52.037 -0.150 0.000 0.731 72 A CB 2.052 20.933 19.000 -0.199 0.000 1.299 72 A HN 0.841 nan 8.150 nan 0.000 0.413 73 T N -1.398 113.033 114.554 -0.205 0.000 2.918 73 T HA 0.756 5.106 4.350 -0.000 0.000 0.286 73 T C -0.731 173.902 174.700 -0.111 0.000 1.026 73 T CA -0.705 61.328 62.100 -0.112 0.000 1.031 73 T CB 1.405 70.202 68.868 -0.118 0.000 1.046 73 T HN 0.991 nan 8.240 nan 0.000 0.479 74 V N 1.673 121.583 119.914 -0.006 0.000 2.711 74 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 74 V C -0.177 175.926 176.094 0.015 0.000 1.097 74 V CA -0.874 61.440 62.300 0.024 0.000 0.906 74 V CB 2.306 34.265 31.823 0.226 0.000 1.015 74 V HN 1.132 nan 8.190 nan 0.000 0.427 75 T N 5.737 120.271 114.554 -0.033 0.000 2.728 75 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 75 T C 1.042 175.750 174.700 0.013 0.000 0.940 75 T CA -0.159 61.931 62.100 -0.017 0.000 1.013 75 T CB 0.831 69.674 68.868 -0.040 0.000 0.912 75 T HN 0.482 nan 8.240 nan 0.000 0.484 76 L N 2.353 123.604 121.223 0.046 0.000 2.591 76 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 76 L C 1.701 178.605 176.870 0.058 0.000 1.133 76 L CA -0.145 54.740 54.840 0.075 0.000 0.880 76 L CB -0.366 41.741 42.059 0.080 0.000 1.033 76 L HN 0.973 nan 8.230 nan 0.000 0.450 77 G N 1.494 110.315 108.800 0.034 0.000 2.370 77 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.293 77 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.293 77 G C -0.089 174.839 174.900 0.047 0.000 0.992 77 G CA 0.242 45.361 45.100 0.031 0.000 1.247 77 G HN 0.613 nan 8.290 nan 0.000 0.505 78 C N 0.146 119.475 119.300 0.049 0.000 3.119 78 C HA 0.521 4.981 4.460 -0.000 0.000 0.440 78 C C 0.137 175.170 174.990 0.071 0.000 0.955 78 C CA -1.596 57.466 59.018 0.073 0.000 1.088 78 C CB 0.603 28.410 27.740 0.112 0.000 1.551 78 C HN 0.873 nan 8.230 nan 0.000 0.641 79 R N 1.874 122.422 120.500 0.079 0.000 2.756 79 R HA 0.540 4.880 4.340 -0.000 0.000 0.264 79 R C -0.317 176.037 176.300 0.089 0.000 1.026 79 R CA 0.282 56.423 56.100 0.069 0.000 1.121 79 R CB 0.260 30.605 30.300 0.076 0.000 0.999 79 R HN 0.818 nan 8.270 nan 0.000 0.449 80 L N 0.993 122.208 121.223 -0.014 0.000 2.370 80 L HA 0.261 4.601 4.340 -0.000 0.000 0.266 80 L C -0.340 176.489 176.870 -0.069 0.000 1.002 80 L CA -0.961 53.763 54.840 -0.193 0.000 0.818 80 L CB 2.109 43.901 42.059 -0.446 0.000 1.325 80 L HN 0.433 nan 8.230 nan 0.000 0.418 81 D N 1.745 122.162 120.400 0.029 0.000 2.467 81 D HA 0.283 4.923 4.640 -0.000 0.000 0.220 81 D C 0.955 177.185 176.300 -0.116 0.000 1.103 81 D CA -0.228 53.815 54.000 0.072 0.000 0.886 81 D CB 0.932 41.885 40.800 0.255 0.000 1.025 81 D HN 0.384 nan 8.370 nan 0.000 0.514 82 L N 2.766 123.822 121.223 -0.278 0.000 2.079 82 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 82 L C 2.358 178.881 176.870 -0.577 0.000 1.081 82 L CA 0.732 55.238 54.840 -0.556 0.000 0.752 82 L CB -0.396 41.141 42.059 -0.870 0.000 0.896 82 L HN 0.371 nan 8.230 nan 0.000 0.433 83 K N 0.118 120.309 120.400 -0.348 0.000 2.103 83 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 83 K C 2.006 178.561 176.600 -0.075 0.000 1.048 83 K CA 1.646 57.865 56.287 -0.113 0.000 0.930 83 K CB -0.300 32.227 32.500 0.046 0.000 0.716 83 K HN 0.268 nan 8.250 nan 0.000 0.444 84 T N 0.563 115.106 114.554 -0.017 0.000 2.896 84 T HA -0.042 4.307 4.350 -0.000 0.000 0.263 84 T C 1.955 176.688 174.700 0.054 0.000 1.050 84 T CA 0.956 63.095 62.100 0.066 0.000 1.140 84 T CB -0.007 69.037 68.868 0.294 0.000 0.877 84 T HN -0.084 nan 8.240 nan 0.000 0.457 85 V N 1.992 121.908 119.914 0.004 0.000 2.261 85 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 85 V C 2.922 178.985 176.094 -0.052 0.000 1.047 85 V CA 1.806 64.091 62.300 -0.025 0.000 1.015 85 V CB -1.208 30.505 31.823 -0.185 0.000 0.642 85 V HN 0.515 nan 8.190 nan 0.000 0.446 86 A N -0.654 122.095 122.820 -0.117 0.000 2.024 86 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 86 A C 2.076 179.623 177.584 -0.062 0.000 1.164 86 A CA 1.763 53.764 52.037 -0.060 0.000 0.643 86 A CB -0.453 18.544 19.000 -0.005 0.000 0.806 86 A HN 0.429 nan 8.150 nan 0.000 0.451 87 L N -1.328 119.802 121.223 -0.155 0.000 2.209 87 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 87 L C 1.996 178.669 176.870 -0.329 0.000 1.094 87 L CA 1.458 56.128 54.840 -0.282 0.000 0.790 87 L CB -0.612 41.174 42.059 -0.456 0.000 0.932 87 L HN 0.492 nan 8.230 nan 0.000 0.447 88 H N -1.757 117.340 119.070 0.045 0.000 2.654 88 H HA 0.441 4.996 4.556 -0.000 0.000 0.264 88 H C 0.674 176.028 175.328 0.043 0.000 0.954 88 H CA 0.418 56.494 56.048 0.046 0.000 1.199 88 H CB 0.232 30.032 29.762 0.062 0.000 1.446 88 H HN 0.183 nan 8.280 nan 0.000 0.516 89 A N 2.095 124.984 122.820 0.115 0.000 2.306 89 A HA 0.492 4.812 4.320 -0.000 0.000 0.314 89 A C 0.442 178.064 177.584 0.062 0.000 1.164 89 A CA -0.616 51.474 52.037 0.088 0.000 0.822 89 A CB 1.019 20.064 19.000 0.074 0.000 1.130 89 A HN 0.182 nan 8.150 nan 0.000 0.496 90 R N 1.707 122.243 120.500 0.060 0.000 2.528 90 R HA 0.324 4.664 4.340 -0.000 0.000 0.271 90 R C -0.422 175.909 176.300 0.051 0.000 1.056 90 R CA -0.711 55.417 56.100 0.048 0.000 1.117 90 R CB 0.256 30.581 30.300 0.041 0.000 1.085 90 R HN 0.813 nan 8.270 nan 0.000 0.530 91 N N -1.431 117.294 118.700 0.043 0.000 2.735 91 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 91 N C -1.147 174.393 175.510 0.050 0.000 1.083 91 N CA 1.298 54.375 53.050 0.046 0.000 0.703 91 N CB -1.054 37.466 38.487 0.054 0.000 1.005 91 N HN 0.739 nan 8.380 nan 0.000 0.550 92 A N 0.575 123.420 122.820 0.042 0.000 2.350 92 A HA 0.638 4.958 4.320 -0.000 0.000 0.324 92 A C 0.102 177.712 177.584 0.044 0.000 1.118 92 A CA -0.670 51.390 52.037 0.038 0.000 0.783 92 A CB 1.301 20.317 19.000 0.027 0.000 1.236 92 A HN 0.262 nan 8.150 nan 0.000 0.457 93 E N 1.030 121.263 120.200 0.055 0.000 2.234 93 E HA 0.535 4.885 4.350 -0.000 0.000 0.266 93 E C -2.016 174.668 176.600 0.141 0.000 0.877 93 E CA -0.658 55.786 56.400 0.073 0.000 0.758 93 E CB 2.101 31.828 29.700 0.045 0.000 1.170 93 E HN 0.514 nan 8.360 nan 0.000 0.415 94 Y N 3.085 123.370 120.300 -0.025 0.000 2.329 94 Y HA 0.406 4.955 4.550 -0.000 0.000 0.328 94 Y C -1.444 174.445 175.900 -0.019 0.000 0.992 94 Y CA -1.479 56.601 58.100 -0.034 0.000 1.151 94 Y CB 1.655 40.083 38.460 -0.053 0.000 1.150 94 Y HN 0.670 nan 8.280 nan 0.000 0.450 95 N N 8.764 127.242 118.700 -0.370 0.000 2.752 95 N HA 0.309 5.049 4.740 -0.000 0.000 0.260 95 N C -2.274 172.996 175.510 -0.399 0.000 1.562 95 N CA -2.329 50.502 53.050 -0.364 0.000 0.788 95 N CB 1.161 39.569 38.487 -0.132 0.000 1.192 95 N HN 0.362 nan 8.380 nan 0.000 0.503 96 P HA -0.233 nan 4.420 nan 0.000 0.218 96 P C 0.572 177.778 177.300 -0.157 0.000 1.150 96 P CA 1.317 64.182 63.100 -0.392 0.000 0.841 96 P CB 0.418 31.878 31.700 -0.400 0.000 0.784 97 K N -0.434 119.875 120.400 -0.152 0.000 2.360 97 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 97 K C 2.208 178.794 176.600 -0.023 0.000 1.046 97 K CA 1.056 57.300 56.287 -0.071 0.000 0.940 97 K CB -0.131 32.327 32.500 -0.070 0.000 0.748 97 K HN 0.280 nan 8.250 nan 0.000 0.465 98 R N -1.521 118.976 120.500 -0.004 0.000 2.412 98 R HA 0.222 4.562 4.340 -0.000 0.000 0.212 98 R C -0.178 176.238 176.300 0.194 0.000 0.878 98 R CA 0.011 56.147 56.100 0.059 0.000 1.022 98 R CB 0.784 31.102 30.300 0.030 0.000 1.265 98 R HN 0.012 nan 8.270 nan 0.000 0.620 99 F N 0.258 120.179 119.950 -0.047 0.000 2.651 99 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 99 F C -1.005 174.793 175.800 -0.005 0.000 1.186 99 F CA -0.911 57.081 58.000 -0.014 0.000 1.046 99 F CB 1.674 40.660 39.000 -0.024 0.000 1.296 99 F HN -0.097 nan 8.300 nan 0.000 0.497 100 A N 4.939 127.563 122.820 -0.328 0.000 3.074 100 A HA 0.705 5.025 4.320 -0.000 0.000 0.251 100 A C -0.126 177.189 177.584 -0.449 0.000 1.695 100 A CA 0.724 52.634 52.037 -0.211 0.000 1.343 100 A CB -0.914 18.038 19.000 -0.078 0.000 1.078 100 A HN 1.104 nan 8.150 nan 0.000 0.644 101 A N -0.476 122.041 122.820 -0.505 0.000 2.608 101 A HA 0.608 4.928 4.320 -0.000 0.000 0.292 101 A C -1.021 176.430 177.584 -0.222 0.000 1.066 101 A CA -0.426 51.175 52.037 -0.727 0.000 0.676 101 A CB 0.834 18.813 19.000 -1.702 0.000 1.277 101 A HN 0.517 nan 8.150 nan 0.000 0.413 102 V N 1.931 121.666 119.914 -0.299 0.000 2.407 102 V HA 0.361 4.481 4.120 -0.000 0.000 0.278 102 V C -0.185 175.846 176.094 -0.105 0.000 1.037 102 V CA -0.066 62.155 62.300 -0.132 0.000 0.900 102 V CB 1.077 32.756 31.823 -0.239 0.000 0.983 102 V HN 0.605 nan 8.190 nan 0.000 0.459 103 I N 6.154 126.720 120.570 -0.005 0.000 2.315 103 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 103 I C -0.042 176.065 176.117 -0.018 0.000 1.006 103 I CA 0.171 61.465 61.300 -0.010 0.000 1.265 103 I CB 1.029 39.049 38.000 0.033 0.000 1.387 103 I HN 0.525 nan 8.210 nan 0.000 0.475 104 M N 6.740 126.307 119.600 -0.054 0.000 2.457 104 M HA 0.555 5.035 4.480 -0.000 0.000 0.300 104 M C -1.361 174.982 176.300 0.072 0.000 1.141 104 M CA -0.521 54.786 55.300 0.013 0.000 0.901 104 M CB 2.364 34.980 32.600 0.028 0.000 1.687 104 M HN 0.541 nan 8.290 nan 0.000 0.449 105 R N 4.132 124.727 120.500 0.159 0.000 2.803 105 R HA 0.810 5.149 4.340 -0.000 0.000 0.276 105 R C -0.986 175.447 176.300 0.222 0.000 0.978 105 R CA -0.828 55.398 56.100 0.210 0.000 0.939 105 R CB 2.356 32.722 30.300 0.110 0.000 1.179 105 R HN 0.803 nan 8.270 nan 0.000 0.472 106 I N -2.292 118.393 120.570 0.192 0.000 3.042 106 I HA 0.503 4.673 4.170 -0.000 0.000 0.310 106 I C 0.252 176.382 176.117 0.021 0.000 1.117 106 I CA -1.238 60.083 61.300 0.034 0.000 1.003 106 I CB 2.657 40.556 38.000 -0.168 0.000 1.228 106 I HN 0.434 nan 8.210 nan 0.000 0.443 107 R N 0.128 120.621 120.500 -0.011 0.000 2.189 107 R HA 0.273 4.613 4.340 -0.000 0.000 0.203 107 R C -0.315 175.973 176.300 -0.020 0.000 1.012 107 R CA 0.557 56.654 56.100 -0.006 0.000 1.015 107 R CB 0.314 30.610 30.300 -0.007 0.000 0.938 107 R HN 0.550 nan 8.270 nan 0.000 0.472 108 E N 0.895 121.067 120.200 -0.048 0.000 2.373 108 E HA 0.240 4.590 4.350 -0.000 0.000 0.251 108 E C -2.645 173.905 176.600 -0.083 0.000 0.923 108 E CA -2.079 54.289 56.400 -0.052 0.000 0.798 108 E CB 2.106 31.777 29.700 -0.049 0.000 1.303 108 E HN 0.009 nan 8.360 nan 0.000 0.412 109 P HA 0.160 nan 4.420 nan 0.000 0.284 109 P C -0.145 177.157 177.300 0.003 0.000 1.253 109 P CA -0.587 62.499 63.100 -0.022 0.000 0.800 109 P CB 1.164 32.860 31.700 -0.007 0.000 0.961 110 K N 2.459 122.868 120.400 0.016 0.000 2.255 110 K HA 0.085 4.405 4.320 -0.000 0.000 0.269 110 K C 0.031 176.672 176.600 0.068 0.000 1.158 110 K CA 0.575 56.884 56.287 0.036 0.000 1.155 110 K CB -0.665 31.851 32.500 0.027 0.000 0.889 110 K HN 0.625 nan 8.250 nan 0.000 0.440 111 T N -0.191 114.430 114.554 0.113 0.000 2.754 111 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 111 T C -0.707 174.119 174.700 0.209 0.000 1.205 111 T CA -0.953 61.247 62.100 0.166 0.000 1.009 111 T CB 1.942 70.954 68.868 0.239 0.000 1.368 111 T HN 0.207 nan 8.240 nan 0.000 0.509 112 T N 0.869 115.514 114.554 0.151 0.000 2.928 112 T HA 0.767 5.117 4.350 -0.000 0.000 0.296 112 T C -0.642 173.998 174.700 -0.100 0.000 1.000 112 T CA -0.591 61.543 62.100 0.057 0.000 0.989 112 T CB 1.318 70.203 68.868 0.029 0.000 1.005 112 T HN 1.088 nan 8.240 nan 0.000 0.442 113 A N 3.356 125.947 122.820 -0.381 0.000 2.324 113 A HA 0.867 5.187 4.320 -0.000 0.000 0.330 113 A C -0.699 176.731 177.584 -0.256 0.000 1.165 113 A CA -0.743 50.985 52.037 -0.515 0.000 0.813 113 A CB 0.674 18.894 19.000 -1.300 0.000 1.197 113 A HN 0.839 nan 8.150 nan 0.000 0.484 114 L N 3.197 124.353 121.223 -0.113 0.000 2.276 114 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 114 L C -0.873 175.936 176.870 -0.102 0.000 1.024 114 L CA -0.085 54.725 54.840 -0.050 0.000 0.826 114 L CB 0.905 43.077 42.059 0.188 0.000 1.211 114 L HN 0.571 nan 8.230 nan 0.000 0.422 115 I N 2.949 123.362 120.570 -0.261 0.000 2.336 115 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 115 I C -0.398 175.471 176.117 -0.413 0.000 0.991 115 I CA -0.293 60.882 61.300 -0.209 0.000 1.227 115 I CB 1.236 39.118 38.000 -0.196 0.000 1.366 115 I HN 0.307 nan 8.210 nan 0.000 0.466 116 F N 2.852 122.715 119.950 -0.145 0.000 2.450 116 F HA 0.487 5.014 4.527 -0.000 0.000 0.328 116 F C 1.346 177.047 175.800 -0.164 0.000 1.068 116 F CA -0.483 57.419 58.000 -0.163 0.000 1.007 116 F CB 1.367 40.284 39.000 -0.139 0.000 1.251 116 F HN 0.481 nan 8.300 nan 0.000 0.492 117 A N 0.129 122.968 122.820 0.032 0.000 2.019 117 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 117 A C 2.080 179.667 177.584 0.005 0.000 1.164 117 A CA 1.784 53.804 52.037 -0.029 0.000 0.644 117 A CB -1.189 17.805 19.000 -0.011 0.000 0.805 117 A HN 0.719 nan 8.150 nan 0.000 0.449 118 S N -1.832 113.898 115.700 0.050 0.000 2.515 118 S HA 0.300 4.770 4.470 -0.000 0.000 0.231 118 S C 1.513 176.122 174.600 0.014 0.000 0.987 118 S CA 1.216 59.429 58.200 0.021 0.000 0.936 118 S CB -0.414 62.784 63.200 -0.003 0.000 0.766 118 S HN 1.907 nan 8.310 nan 0.000 0.528 119 G N 0.534 109.343 108.800 0.014 0.000 2.175 119 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 119 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 119 G C -0.074 174.842 174.900 0.027 0.000 0.982 119 G CA 0.106 45.206 45.100 -0.001 0.000 0.641 119 G HN 0.584 nan 8.290 nan 0.000 0.527 120 K N 0.437 120.866 120.400 0.049 0.000 2.110 120 K HA 0.769 5.089 4.320 -0.000 0.000 0.263 120 K C 0.570 177.257 176.600 0.145 0.000 0.975 120 K CA -0.234 56.079 56.287 0.043 0.000 0.895 120 K CB 1.203 33.675 32.500 -0.045 0.000 1.060 120 K HN 0.532 nan 8.250 nan 0.000 0.448 121 M N -1.242 118.430 119.600 0.119 0.000 2.618 121 M HA 0.556 5.036 4.480 -0.000 0.000 0.281 121 M C -1.299 175.072 176.300 0.118 0.000 1.267 121 M CA -1.212 54.189 55.300 0.168 0.000 0.845 121 M CB 1.832 34.482 32.600 0.084 0.000 1.732 121 M HN 0.125 nan 8.290 nan 0.000 0.461 122 V N 1.785 121.778 119.914 0.131 0.000 2.487 122 V HA 0.628 4.748 4.120 -0.000 0.000 0.298 122 V C -0.727 175.393 176.094 0.044 0.000 1.028 122 V CA -0.699 61.654 62.300 0.089 0.000 0.860 122 V CB 1.889 33.791 31.823 0.132 0.000 0.991 122 V HN 0.714 nan 8.190 nan 0.000 0.427 123 V N 4.277 124.229 119.914 0.064 0.000 2.417 123 V HA 0.718 4.838 4.120 -0.000 0.000 0.291 123 V C 0.294 176.443 176.094 0.090 0.000 1.024 123 V CA -0.281 62.068 62.300 0.082 0.000 0.861 123 V CB 1.869 33.823 31.823 0.218 0.000 0.985 123 V HN 1.046 nan 8.190 nan 0.000 0.436 124 T N 0.415 115.013 114.554 0.074 0.000 2.916 124 T HA 0.753 5.103 4.350 -0.000 0.000 0.292 124 T C 0.784 175.531 174.700 0.078 0.000 1.064 124 T CA 0.132 62.271 62.100 0.066 0.000 1.011 124 T CB 1.890 70.782 68.868 0.039 0.000 1.152 124 T HN 1.712 nan 8.240 nan 0.000 0.510 125 G N 0.237 109.074 108.800 0.062 0.000 2.217 125 G HA2 0.041 4.000 3.960 -0.000 0.000 0.246 125 G HA3 0.041 4.000 3.960 -0.000 0.000 0.246 125 G C 0.464 175.403 174.900 0.064 0.000 0.990 125 G CA 0.009 45.144 45.100 0.058 0.000 0.627 125 G HN 1.605 nan 8.290 nan 0.000 0.522 126 A N 0.077 122.946 122.820 0.082 0.000 2.462 126 A HA 0.632 4.952 4.320 -0.000 0.000 0.243 126 A C 1.070 178.690 177.584 0.060 0.000 1.076 126 A CA 1.162 53.248 52.037 0.080 0.000 0.773 126 A CB 0.290 19.357 19.000 0.112 0.000 1.010 126 A HN 0.381 nan 8.150 nan 0.000 0.493 127 K N 0.289 120.718 120.400 0.048 0.000 2.358 127 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 127 K C -0.035 176.588 176.600 0.039 0.000 1.030 127 K CA 0.707 57.016 56.287 0.037 0.000 1.097 127 K CB 0.221 32.738 32.500 0.028 0.000 0.862 127 K HN 0.833 nan 8.250 nan 0.000 0.534 128 S N -1.225 114.504 115.700 0.049 0.000 2.570 128 S HA 0.258 4.728 4.470 -0.000 0.000 0.270 128 S C 0.160 174.802 174.600 0.070 0.000 1.149 128 S CA -0.856 57.374 58.200 0.049 0.000 0.837 128 S CB 1.675 64.897 63.200 0.038 0.000 1.124 128 S HN -0.079 nan 8.310 nan 0.000 0.465 129 E N 1.211 121.455 120.200 0.075 0.000 2.110 129 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 129 E C 1.062 177.711 176.600 0.081 0.000 0.988 129 E CA 1.817 58.286 56.400 0.115 0.000 0.804 129 E CB -0.156 29.607 29.700 0.105 0.000 0.745 129 E HN 0.653 nan 8.360 nan 0.000 0.458 130 D N 0.652 121.072 120.400 0.033 0.000 2.117 130 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 130 D C 1.300 177.585 176.300 -0.024 0.000 0.982 130 D CA 1.117 55.108 54.000 -0.014 0.000 0.828 130 D CB -0.213 40.580 40.800 -0.012 0.000 0.967 130 D HN 0.120 nan 8.370 nan 0.000 0.464 131 D N 0.081 120.486 120.400 0.008 0.000 2.178 131 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 131 D C 2.010 178.334 176.300 0.041 0.000 0.980 131 D CA 0.586 54.593 54.000 0.010 0.000 0.842 131 D CB -0.186 40.629 40.800 0.025 0.000 0.948 131 D HN -0.036 nan 8.370 nan 0.000 0.472 132 S N -0.416 115.343 115.700 0.099 0.000 2.355 132 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 132 S C 1.819 176.536 174.600 0.194 0.000 1.031 132 S CA 1.192 59.523 58.200 0.218 0.000 0.993 132 S CB 0.006 63.414 63.200 0.346 0.000 0.859 132 S HN 0.101 nan 8.310 nan 0.000 0.453 133 K N 0.115 120.456 120.400 -0.098 0.000 2.057 133 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 133 K C 2.155 178.569 176.600 -0.309 0.000 1.050 133 K CA 1.359 57.325 56.287 -0.535 0.000 0.935 133 K CB -0.345 31.734 32.500 -0.702 0.000 0.715 133 K HN 0.343 nan 8.250 nan 0.000 0.439 134 L N 0.988 122.088 121.223 -0.205 0.000 2.012 134 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 134 L C 2.139 178.898 176.870 -0.184 0.000 1.073 134 L CA 2.209 56.930 54.840 -0.199 0.000 0.748 134 L CB -0.853 41.128 42.059 -0.130 0.000 0.891 134 L HN 0.190 nan 8.230 nan 0.000 0.431 135 A N -1.370 121.396 122.820 -0.090 0.000 1.902 135 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 135 A C 2.391 179.962 177.584 -0.021 0.000 1.181 135 A CA 1.977 53.960 52.037 -0.090 0.000 0.623 135 A CB -1.083 17.958 19.000 0.067 0.000 0.818 135 A HN 0.543 nan 8.150 nan 0.000 0.443 136 S N -0.487 115.300 115.700 0.145 0.000 2.383 136 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 136 S C 2.058 176.647 174.600 -0.018 0.000 1.030 136 S CA 1.559 59.938 58.200 0.298 0.000 1.002 136 S CB -0.325 63.227 63.200 0.588 0.000 0.829 136 S HN 0.611 nan 8.310 nan 0.000 0.467 137 R N 0.986 121.214 120.500 -0.453 0.000 2.115 137 R HA 0.017 4.357 4.340 -0.000 0.000 0.230 137 R C 2.292 178.429 176.300 -0.271 0.000 1.111 137 R CA 0.972 56.707 56.100 -0.608 0.000 0.976 137 R CB -0.164 29.723 30.300 -0.688 0.000 0.870 137 R HN 0.373 nan 8.270 nan 0.000 0.445 138 K N -0.191 120.057 120.400 -0.253 0.000 2.057 138 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 138 K C 1.941 178.429 176.600 -0.187 0.000 1.050 138 K CA 1.396 57.533 56.287 -0.250 0.000 0.935 138 K CB -0.150 32.134 32.500 -0.360 0.000 0.715 138 K HN 0.257 nan 8.250 nan 0.000 0.439 139 Y N 0.989 121.277 120.300 -0.019 0.000 2.145 139 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 139 Y C 2.611 178.524 175.900 0.022 0.000 1.145 139 Y CA 0.928 59.036 58.100 0.013 0.000 1.148 139 Y CB -0.272 38.212 38.460 0.042 0.000 0.981 139 Y HN 0.102 nan 8.280 nan 0.000 0.507 140 A N 0.142 123.076 122.820 0.191 0.000 1.902 140 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 140 A C 2.239 179.878 177.584 0.092 0.000 1.181 140 A CA 1.485 53.613 52.037 0.153 0.000 0.623 140 A CB -0.524 18.591 19.000 0.192 0.000 0.818 140 A HN 0.235 nan 8.150 nan 0.000 0.443 141 R N 0.030 120.550 120.500 0.033 0.000 2.120 141 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 141 R C 1.808 178.129 176.300 0.036 0.000 1.123 141 R CA 1.330 57.438 56.100 0.014 0.000 0.975 141 R CB -0.616 29.660 30.300 -0.039 0.000 0.866 141 R HN 0.664 nan 8.270 nan 0.000 0.446 142 I N 0.405 121.005 120.570 0.048 0.000 2.286 142 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 142 I C 2.047 178.222 176.117 0.097 0.000 1.104 142 I CA 0.601 61.940 61.300 0.066 0.000 1.397 142 I CB -0.227 37.822 38.000 0.082 0.000 1.072 142 I HN 0.012 nan 8.210 nan 0.000 0.417 143 I N 0.869 121.500 120.570 0.101 0.000 2.208 143 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 143 I C 2.553 178.787 176.117 0.195 0.000 1.097 143 I CA 1.753 63.114 61.300 0.101 0.000 1.363 143 I CB -1.344 36.674 38.000 0.031 0.000 1.051 143 I HN 0.407 nan 8.210 nan 0.000 0.413 144 Q N 0.466 120.354 119.800 0.146 0.000 1.993 144 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 144 Q C 2.206 178.271 176.000 0.108 0.000 0.984 144 Q CA 1.476 57.362 55.803 0.138 0.000 0.837 144 Q CB -0.265 28.527 28.738 0.090 0.000 0.902 144 Q HN 0.194 nan 8.270 nan 0.000 0.423 145 K N 1.007 121.453 120.400 0.077 0.000 2.286 145 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 145 K C 1.533 178.163 176.600 0.050 0.000 1.045 145 K CA 1.008 57.323 56.287 0.048 0.000 0.935 145 K CB -0.123 32.398 32.500 0.035 0.000 0.737 145 K HN 0.219 nan 8.250 nan 0.000 0.460 146 I N -1.993 118.643 120.570 0.110 0.000 2.584 146 I HA 0.020 4.190 4.170 -0.000 0.000 0.255 146 I C 0.997 177.147 176.117 0.056 0.000 1.145 146 I CA 0.879 62.251 61.300 0.120 0.000 1.462 146 I CB 0.302 38.465 38.000 0.271 0.000 1.102 146 I HN 0.415 nan 8.210 nan 0.000 0.433 147 G N 0.287 109.137 108.800 0.083 0.000 2.207 147 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.193 147 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.193 147 G C -0.342 174.392 174.900 -0.276 0.000 1.050 147 G CA -0.752 44.277 45.100 -0.118 0.000 0.780 147 G HN 0.070 nan 8.290 nan 0.000 0.504 148 F N 0.324 120.280 119.950 0.010 0.000 2.556 148 F HA 0.712 5.239 4.527 -0.000 0.000 0.327 148 F C 0.943 176.755 175.800 0.020 0.000 1.059 148 F CA -0.427 57.583 58.000 0.016 0.000 0.953 148 F CB 2.124 41.137 39.000 0.022 0.000 1.227 148 F HN 0.104 nan 8.300 nan 0.000 0.478 149 A N 1.776 124.714 122.820 0.196 0.000 2.728 149 A HA 0.571 4.891 4.320 -0.000 0.000 0.258 149 A C 0.520 178.185 177.584 0.134 0.000 1.454 149 A CA -0.010 52.100 52.037 0.122 0.000 1.146 149 A CB -1.500 17.549 19.000 0.082 0.000 0.985 149 A HN 0.704 nan 8.150 nan 0.000 0.603 150 A N 0.681 123.598 122.820 0.162 0.000 2.425 150 A HA 0.570 4.890 4.320 -0.000 0.000 0.249 150 A C 0.173 177.830 177.584 0.121 0.000 1.084 150 A CA 0.057 52.173 52.037 0.133 0.000 0.781 150 A CB 0.245 19.322 19.000 0.129 0.000 1.019 150 A HN 0.504 nan 8.150 nan 0.000 0.490 151 K N 0.512 120.986 120.400 0.124 0.000 2.477 151 K HA 0.473 4.793 4.320 -0.000 0.000 0.255 151 K C -1.180 175.541 176.600 0.201 0.000 0.952 151 K CA -0.421 55.950 56.287 0.140 0.000 0.826 151 K CB 1.445 34.004 32.500 0.097 0.000 1.331 151 K HN 0.463 nan 8.250 nan 0.000 0.437 152 F N 2.234 122.217 119.950 0.055 0.000 2.439 152 F HA 0.342 4.869 4.527 -0.000 0.000 0.356 152 F C -0.575 175.269 175.800 0.073 0.000 1.161 152 F CA 0.243 58.285 58.000 0.069 0.000 1.151 152 F CB -0.085 38.947 39.000 0.053 0.000 1.222 152 F HN 0.457 nan 8.300 nan 0.000 0.558 153 T N 3.759 118.165 114.554 -0.247 0.000 2.888 153 T HA 0.196 4.545 4.350 -0.000 0.000 0.288 153 T C -0.501 174.025 174.700 -0.291 0.000 1.063 153 T CA -0.730 61.233 62.100 -0.228 0.000 1.010 153 T CB 1.309 70.129 68.868 -0.081 0.000 1.214 153 T HN 0.367 nan 8.240 nan 0.000 0.533 154 D N 0.693 120.985 120.400 -0.179 0.000 2.781 154 D HA -0.187 4.452 4.640 -0.000 0.000 0.225 154 D C -0.190 176.015 176.300 -0.158 0.000 1.177 154 D CA 0.631 54.548 54.000 -0.138 0.000 0.620 154 D CB -1.135 39.602 40.800 -0.105 0.000 1.038 154 D HN 0.464 nan 8.370 nan 0.000 0.415 155 F N 1.015 120.750 119.950 -0.358 0.000 2.608 155 F HA 0.154 4.681 4.527 -0.000 0.000 0.380 155 F C 0.684 176.426 175.800 -0.095 0.000 1.083 155 F CA 0.204 58.053 58.000 -0.252 0.000 1.266 155 F CB 0.481 39.319 39.000 -0.271 0.000 1.076 155 F HN -0.146 nan 8.300 nan 0.000 0.574 156 K N 7.154 126.978 120.400 -0.960 0.000 2.589 156 K HA 0.406 4.725 4.320 -0.000 0.000 0.253 156 K C -1.571 174.645 176.600 -0.639 0.000 0.974 156 K CA -0.459 55.462 56.287 -0.610 0.000 0.835 156 K CB 0.805 33.133 32.500 -0.286 0.000 1.272 156 K HN 0.609 nan 8.250 nan 0.000 0.444 157 I N 5.024 125.332 120.570 -0.436 0.000 2.496 157 I HA 0.067 4.237 4.170 -0.000 0.000 0.285 157 I C 0.872 176.899 176.117 -0.150 0.000 1.080 157 I CA -0.143 61.014 61.300 -0.238 0.000 1.404 157 I CB 1.399 39.360 38.000 -0.065 0.000 1.403 157 I HN 0.666 nan 8.210 nan 0.000 0.539 158 Q N 3.850 123.579 119.800 -0.118 0.000 2.350 158 Q HA 0.196 4.536 4.340 -0.000 0.000 0.225 158 Q C -0.229 175.740 176.000 -0.051 0.000 0.878 158 Q CA 0.272 56.025 55.803 -0.082 0.000 0.935 158 Q CB 0.571 29.261 28.738 -0.080 0.000 1.099 158 Q HN 0.684 nan 8.270 nan 0.000 0.527 159 N N -0.173 118.503 118.700 -0.040 0.000 2.516 159 N HA 0.355 5.095 4.740 -0.000 0.000 0.268 159 N C -1.921 173.579 175.510 -0.017 0.000 1.096 159 N CA -0.239 52.796 53.050 -0.026 0.000 0.954 159 N CB 1.477 39.952 38.487 -0.019 0.000 1.676 159 N HN -0.122 nan 8.380 nan 0.000 0.490 160 I N 2.181 122.738 120.570 -0.020 0.000 2.498 160 I HA 0.515 4.684 4.170 -0.000 0.000 0.290 160 I C -0.707 175.399 176.117 -0.019 0.000 1.032 160 I CA -1.124 60.164 61.300 -0.021 0.000 1.073 160 I CB 2.013 39.987 38.000 -0.043 0.000 1.251 160 I HN 0.154 nan 8.210 nan 0.000 0.426 161 V N 4.073 123.982 119.914 -0.008 0.000 2.555 161 V HA 0.868 4.988 4.120 -0.000 0.000 0.302 161 V C 0.305 176.399 176.094 -0.001 0.000 1.038 161 V CA -0.391 61.910 62.300 0.001 0.000 0.887 161 V CB 1.825 33.655 31.823 0.011 0.000 0.991 161 V HN 0.949 nan 8.190 nan 0.000 0.434 162 G N 1.938 110.741 108.800 0.005 0.000 2.660 162 G HA2 0.753 4.713 3.960 -0.000 0.000 0.294 162 G HA3 0.753 4.713 3.960 -0.000 0.000 0.294 162 G C -0.882 174.022 174.900 0.007 0.000 1.369 162 G CA -0.285 44.816 45.100 0.002 0.000 0.912 162 G HN 0.947 nan 8.290 nan 0.000 0.479 163 S N -1.471 114.221 115.700 -0.014 0.000 2.599 163 S HA 0.846 5.316 4.470 -0.000 0.000 0.287 163 S C -0.742 173.804 174.600 -0.090 0.000 1.105 163 S CA -0.742 57.445 58.200 -0.022 0.000 0.899 163 S CB 1.774 64.968 63.200 -0.010 0.000 1.100 163 S HN 0.897 nan 8.310 nan 0.000 0.482 164 C N 0.492 119.733 119.300 -0.099 0.000 3.318 164 C HA 0.861 5.321 4.460 -0.000 0.000 0.329 164 C C -1.697 173.238 174.990 -0.092 0.000 1.449 164 C CA -0.386 58.519 59.018 -0.188 0.000 1.397 164 C CB 1.976 29.483 27.740 -0.388 0.000 1.810 164 C HN 1.056 nan 8.230 nan 0.000 0.449 165 D N 0.088 120.430 120.400 -0.096 0.000 2.470 165 D HA 0.246 4.886 4.640 -0.000 0.000 0.233 165 D C 0.341 176.616 176.300 -0.042 0.000 1.372 165 D CA -0.272 53.694 54.000 -0.058 0.000 0.994 165 D CB 1.441 42.210 40.800 -0.052 0.000 1.377 165 D HN 0.397 nan 8.370 nan 0.000 0.586 166 V N 1.492 121.356 119.914 -0.082 0.000 3.573 166 V HA 0.184 4.304 4.120 -0.000 0.000 0.270 166 V C 1.412 177.382 176.094 -0.206 0.000 1.221 166 V CA 0.531 62.761 62.300 -0.116 0.000 1.163 166 V CB -0.565 31.016 31.823 -0.404 0.000 0.847 166 V HN 0.649 nan 8.190 nan 0.000 0.468 167 K N -0.758 119.559 120.400 -0.138 0.000 3.612 167 K HA -0.212 4.108 4.320 -0.000 0.000 0.274 167 K C 0.059 176.694 176.600 0.058 0.000 1.123 167 K CA 1.882 58.164 56.287 -0.007 0.000 1.059 167 K CB -2.043 30.519 32.500 0.102 0.000 1.330 167 K HN 0.871 nan 8.250 nan 0.000 0.477 168 F N -1.353 118.641 119.950 0.073 0.000 2.523 168 F HA 0.793 5.320 4.527 -0.000 0.000 0.329 168 F C -2.444 173.384 175.800 0.046 0.000 1.061 168 F CA -3.090 54.940 58.000 0.051 0.000 0.967 168 F CB 0.748 39.773 39.000 0.040 0.000 1.218 168 F HN -0.318 nan 8.300 nan 0.000 0.480 169 P HA 0.401 nan 4.420 nan 0.000 0.274 169 P C -0.875 176.568 177.300 0.239 0.000 1.246 169 P CA -0.176 63.030 63.100 0.176 0.000 0.795 169 P CB 0.881 32.664 31.700 0.138 0.000 1.006 170 I N 0.566 121.218 120.570 0.137 0.000 2.534 170 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 170 I C 0.385 176.540 176.117 0.064 0.000 1.077 170 I CA -0.869 60.510 61.300 0.131 0.000 1.051 170 I CB 2.320 40.357 38.000 0.062 0.000 1.234 170 I HN 0.154 nan 8.210 nan 0.000 0.425 171 R N 6.075 126.637 120.500 0.103 0.000 2.429 171 R HA 0.293 4.633 4.340 -0.000 0.000 0.302 171 R C 0.617 176.874 176.300 -0.072 0.000 1.268 171 R CA -0.175 55.963 56.100 0.063 0.000 1.090 171 R CB 0.262 30.654 30.300 0.153 0.000 1.102 171 R HN 0.764 nan 8.270 nan 0.000 0.522 172 L N 2.908 124.000 121.223 -0.218 0.000 2.017 172 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 172 L C 2.298 178.840 176.870 -0.547 0.000 1.073 172 L CA 1.278 55.808 54.840 -0.517 0.000 0.745 172 L CB -0.420 41.075 42.059 -0.939 0.000 0.894 172 L HN 0.620 nan 8.230 nan 0.000 0.432 173 E N 0.635 120.646 120.200 -0.315 0.000 2.265 173 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 173 E C 2.048 178.436 176.600 -0.353 0.000 0.996 173 E CA 1.392 57.606 56.400 -0.310 0.000 0.832 173 E CB -0.580 29.064 29.700 -0.092 0.000 0.756 173 E HN 0.474 nan 8.360 nan 0.000 0.491 174 G N 1.708 110.428 108.800 -0.133 0.000 2.408 174 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 174 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 174 G C 1.620 176.225 174.900 -0.491 0.000 1.156 174 G CA 0.412 45.530 45.100 0.029 0.000 0.793 174 G HN 0.263 nan 8.290 nan 0.000 0.535 175 L N 0.477 121.105 121.223 -0.992 0.000 2.093 175 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 175 L C 3.133 179.754 176.870 -0.415 0.000 1.085 175 L CA 1.308 55.400 54.840 -1.248 0.000 0.755 175 L CB -0.157 41.368 42.059 -0.889 0.000 0.904 175 L HN 0.278 nan 8.230 nan 0.000 0.435 176 A N -0.243 122.366 122.820 -0.351 0.000 1.873 176 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 176 A C 1.870 179.418 177.584 -0.061 0.000 1.186 176 A CA 1.370 53.292 52.037 -0.190 0.000 0.616 176 A CB -0.853 17.991 19.000 -0.260 0.000 0.823 176 A HN 0.416 nan 8.150 nan 0.000 0.442 177 F N 0.294 120.240 119.950 -0.007 0.000 2.216 177 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 177 F C 2.902 178.714 175.800 0.021 0.000 1.085 177 F CA 1.047 59.057 58.000 0.018 0.000 1.326 177 F CB -0.844 38.175 39.000 0.033 0.000 1.027 177 F HN 0.268 nan 8.300 nan 0.000 0.497 178 S N -1.268 114.556 115.700 0.206 0.000 2.357 178 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 178 S C 0.801 175.389 174.600 -0.019 0.000 1.031 178 S CA 0.864 59.150 58.200 0.144 0.000 0.982 178 S CB -0.392 63.000 63.200 0.321 0.000 0.853 178 S HN 0.428 nan 8.310 nan 0.000 0.458 179 H N 0.316 119.467 119.070 0.135 0.000 2.421 179 H HA 0.431 4.987 4.556 -0.000 0.000 0.241 179 H C 1.299 176.665 175.328 0.064 0.000 1.428 179 H CA 0.026 56.192 56.048 0.198 0.000 1.136 179 H CB 0.028 30.039 29.762 0.416 0.000 1.612 179 H HN 0.360 nan 8.280 nan 0.000 0.537 180 G N 0.152 108.991 108.800 0.065 0.000 2.450 180 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 180 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 180 G C 1.789 176.620 174.900 -0.116 0.000 1.130 180 G CA 1.455 46.558 45.100 0.006 0.000 0.760 180 G HN 0.554 nan 8.290 nan 0.000 0.557 181 T N -2.310 112.067 114.554 -0.294 0.000 3.072 181 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 181 T C 1.716 176.033 174.700 -0.637 0.000 1.127 181 T CA 0.665 62.455 62.100 -0.518 0.000 1.107 181 T CB -0.244 68.172 68.868 -0.753 0.000 0.910 181 T HN 0.182 nan 8.240 nan 0.000 0.513 182 F N 1.907 121.758 119.950 -0.165 0.000 2.740 182 F HA 0.398 4.925 4.527 -0.000 0.000 0.304 182 F C 1.166 176.686 175.800 -0.467 0.000 1.098 182 F CA -0.871 56.871 58.000 -0.430 0.000 1.258 182 F CB 0.158 38.652 39.000 -0.843 0.000 1.061 182 F HN 0.173 nan 8.300 nan 0.000 0.598 183 S N 0.121 115.773 115.700 -0.081 0.000 2.501 183 S HA 0.670 5.140 4.470 -0.000 0.000 0.301 183 S C -0.259 174.343 174.600 0.005 0.000 1.096 183 S CA -0.529 57.662 58.200 -0.016 0.000 1.063 183 S CB 1.736 64.994 63.200 0.098 0.000 1.042 183 S HN 0.099 nan 8.310 nan 0.000 0.494 184 S N 2.261 117.977 115.700 0.026 0.000 2.640 184 S HA 0.580 5.049 4.470 -0.000 0.000 0.320 184 S C -1.334 173.337 174.600 0.120 0.000 1.097 184 S CA -0.662 57.563 58.200 0.043 0.000 1.092 184 S CB 0.571 63.782 63.200 0.018 0.000 0.988 184 S HN 0.852 nan 8.310 nan 0.000 0.470 185 Y N 2.719 122.978 120.300 -0.069 0.000 2.346 185 Y HA 0.501 5.051 4.550 -0.000 0.000 0.332 185 Y C -0.946 174.913 175.900 -0.068 0.000 0.985 185 Y CA -1.216 56.837 58.100 -0.079 0.000 1.112 185 Y CB 1.500 39.872 38.460 -0.147 0.000 1.170 185 Y HN 0.887 nan 8.280 nan 0.000 0.447 186 E N 7.340 127.298 120.200 -0.402 0.000 2.829 186 E HA 0.212 4.562 4.350 -0.000 0.000 0.350 186 E C -2.808 173.569 176.600 -0.372 0.000 1.119 186 E CA -1.843 54.315 56.400 -0.403 0.000 0.764 186 E CB 1.385 30.992 29.700 -0.155 0.000 1.576 186 E HN 0.340 nan 8.360 nan 0.000 0.379 187 P HA -0.325 nan 4.420 nan 0.000 0.218 187 P C 0.991 178.201 177.300 -0.149 0.000 1.147 187 P CA 1.748 64.655 63.100 -0.321 0.000 0.827 187 P CB 0.287 31.793 31.700 -0.323 0.000 0.778 188 E N -0.389 119.727 120.200 -0.139 0.000 2.058 188 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 188 E C 2.203 178.789 176.600 -0.022 0.000 0.997 188 E CA 0.887 57.247 56.400 -0.068 0.000 0.801 188 E CB -0.956 28.707 29.700 -0.062 0.000 0.746 188 E HN 0.136 nan 8.360 nan 0.000 0.450 189 L N -0.628 120.593 121.223 -0.003 0.000 2.034 189 L HA 0.186 4.526 4.340 -0.000 0.000 0.203 189 L C 0.798 177.772 176.870 0.173 0.000 1.074 189 L CA 1.238 56.119 54.840 0.068 0.000 0.748 189 L CB -0.428 41.671 42.059 0.067 0.000 0.905 189 L HN 0.169 nan 8.230 nan 0.000 0.439 190 F N 0.359 120.303 119.950 -0.010 0.000 2.574 190 F HA 0.343 4.870 4.527 -0.000 0.000 0.313 190 F C -1.674 174.166 175.800 0.067 0.000 1.130 190 F CA -1.622 56.403 58.000 0.041 0.000 0.936 190 F CB 1.897 40.928 39.000 0.051 0.000 1.219 190 F HN -0.190 nan 8.300 nan 0.000 0.445 191 P HA -0.014 nan 4.420 nan 0.000 0.219 191 P C 0.526 177.793 177.300 -0.055 0.000 1.146 191 P CA 0.916 63.880 63.100 -0.227 0.000 0.808 191 P CB 0.147 31.706 31.700 -0.236 0.000 0.779 192 G N 0.165 108.792 108.800 -0.288 0.000 2.451 192 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 192 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 192 G C -1.136 173.770 174.900 0.009 0.000 1.166 192 G CA -0.674 44.195 45.100 -0.385 0.000 0.884 192 G HN 0.236 nan 8.290 nan 0.000 0.514 193 L N 1.044 122.130 121.223 -0.229 0.000 2.292 193 L HA 0.573 4.913 4.340 -0.000 0.000 0.284 193 L C -0.379 176.462 176.870 -0.048 0.000 1.065 193 L CA -0.808 53.979 54.840 -0.089 0.000 0.806 193 L CB 0.798 42.653 42.059 -0.340 0.000 1.175 193 L HN 0.348 nan 8.230 nan 0.000 0.431 194 I N 5.663 126.258 120.570 0.041 0.000 2.291 194 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 194 I C -1.019 175.140 176.117 0.070 0.000 1.050 194 I CA -0.238 61.083 61.300 0.034 0.000 1.245 194 I CB 0.528 38.535 38.000 0.013 0.000 1.405 194 I HN 0.528 nan 8.210 nan 0.000 0.478 195 Y N 6.769 127.050 120.300 -0.032 0.000 2.353 195 Y HA 0.432 4.982 4.550 -0.000 0.000 0.340 195 Y C 0.102 176.010 175.900 0.013 0.000 0.972 195 Y CA -0.657 57.439 58.100 -0.007 0.000 1.157 195 Y CB 0.701 39.126 38.460 -0.059 0.000 1.157 195 Y HN 0.434 nan 8.280 nan 0.000 0.495 196 R N 7.077 127.457 120.500 -0.199 0.000 2.391 196 R HA 0.241 4.581 4.340 -0.000 0.000 0.310 196 R C -0.352 175.877 176.300 -0.118 0.000 1.174 196 R CA -0.384 55.673 56.100 -0.071 0.000 1.118 196 R CB 0.522 30.804 30.300 -0.030 0.000 1.134 196 R HN 0.726 nan 8.270 nan 0.000 0.524 197 M N 2.570 122.191 119.600 0.035 0.000 2.238 197 M HA 0.008 4.488 4.480 -0.000 0.000 0.347 197 M C 0.718 176.999 176.300 -0.031 0.000 1.173 197 M CA 0.108 55.421 55.300 0.021 0.000 1.147 197 M CB 1.119 33.803 32.600 0.140 0.000 1.547 197 M HN 0.350 nan 8.290 nan 0.000 0.455 198 V N 2.934 122.792 119.914 -0.094 0.000 2.379 198 V HA 0.040 4.160 4.120 -0.000 0.000 0.243 198 V C 0.678 176.769 176.094 -0.004 0.000 1.035 198 V CA 1.328 63.618 62.300 -0.017 0.000 1.035 198 V CB -0.284 31.545 31.823 0.010 0.000 0.673 198 V HN 0.795 nan 8.190 nan 0.000 0.457 199 K N 1.473 121.862 120.400 -0.018 0.000 2.640 199 K HA 0.367 4.687 4.320 -0.000 0.000 0.245 199 K C -2.718 173.883 176.600 0.001 0.000 0.962 199 K CA -1.574 54.713 56.287 0.000 0.000 0.896 199 K CB 2.094 34.597 32.500 0.006 0.000 1.147 199 K HN 0.169 nan 8.250 nan 0.000 0.445 200 P HA 0.081 nan 4.420 nan 0.000 0.275 200 P C -1.090 176.219 177.300 0.015 0.000 1.266 200 P CA -0.511 62.597 63.100 0.014 0.000 0.793 200 P CB 0.747 32.458 31.700 0.018 0.000 1.074 201 K N 1.359 121.767 120.400 0.014 0.000 2.183 201 K HA 0.283 4.603 4.320 -0.000 0.000 0.272 201 K C -0.709 175.903 176.600 0.019 0.000 1.113 201 K CA -0.224 56.073 56.287 0.016 0.000 0.949 201 K CB -0.402 32.105 32.500 0.012 0.000 1.365 201 K HN 0.305 nan 8.250 nan 0.000 0.420 202 I N 3.868 124.458 120.570 0.033 0.000 2.582 202 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 202 I C -0.348 175.806 176.117 0.063 0.000 1.066 202 I CA -0.996 60.328 61.300 0.041 0.000 1.053 202 I CB 1.944 39.972 38.000 0.046 0.000 1.241 202 I HN 0.116 nan 8.210 nan 0.000 0.421 203 V N 6.478 126.423 119.914 0.053 0.000 2.439 203 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 203 V C -0.106 176.036 176.094 0.080 0.000 1.039 203 V CA -0.508 61.830 62.300 0.064 0.000 0.913 203 V CB 1.841 33.682 31.823 0.029 0.000 0.983 203 V HN 0.397 nan 8.190 nan 0.000 0.460 204 L N 5.666 126.957 121.223 0.114 0.000 2.342 204 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 204 L C -0.486 176.422 176.870 0.063 0.000 1.008 204 L CA -0.194 54.704 54.840 0.097 0.000 0.818 204 L CB 1.744 43.855 42.059 0.086 0.000 1.296 204 L HN 0.417 nan 8.230 nan 0.000 0.427 205 L N 3.979 125.231 121.223 0.048 0.000 2.318 205 L HA 0.539 4.879 4.340 -0.000 0.000 0.277 205 L C -0.838 175.907 176.870 -0.209 0.000 1.008 205 L CA -0.249 54.553 54.840 -0.064 0.000 0.846 205 L CB 1.168 43.301 42.059 0.123 0.000 1.220 205 L HN 0.452 nan 8.230 nan 0.000 0.423 206 I N 3.037 123.398 120.570 -0.348 0.000 2.336 206 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 206 I C -0.447 175.341 176.117 -0.548 0.000 0.991 206 I CA -0.113 61.011 61.300 -0.294 0.000 1.227 206 I CB 0.969 38.850 38.000 -0.198 0.000 1.366 206 I HN 0.288 nan 8.210 nan 0.000 0.466 207 F N 4.209 124.144 119.950 -0.026 0.000 2.523 207 F HA 0.333 4.860 4.527 -0.000 0.000 0.329 207 F C 1.161 176.924 175.800 -0.061 0.000 1.061 207 F CA -0.760 57.216 58.000 -0.041 0.000 0.967 207 F CB 1.197 40.184 39.000 -0.023 0.000 1.218 207 F HN 0.090 nan 8.300 nan 0.000 0.480 208 V N 0.395 120.386 119.914 0.129 0.000 2.568 208 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 208 V C 1.971 178.109 176.094 0.073 0.000 1.072 208 V CA 2.273 64.612 62.300 0.065 0.000 1.084 208 V CB -1.021 30.841 31.823 0.066 0.000 0.676 208 V HN 0.887 nan 8.190 nan 0.000 0.469 209 S N -0.136 115.619 115.700 0.092 0.000 2.481 209 S HA 0.148 4.618 4.470 -0.000 0.000 0.231 209 S C 1.746 176.351 174.600 0.009 0.000 0.996 209 S CA 0.973 59.200 58.200 0.046 0.000 0.942 209 S CB 0.272 63.484 63.200 0.020 0.000 0.768 209 S HN 1.140 nan 8.310 nan 0.000 0.520 210 G N 0.015 108.817 108.800 0.004 0.000 2.179 210 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 210 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 210 G C -0.038 174.837 174.900 -0.041 0.000 0.990 210 G CA -0.131 44.900 45.100 -0.115 0.000 0.646 210 G HN 0.475 nan 8.290 nan 0.000 0.517 211 K N 1.023 121.455 120.400 0.052 0.000 2.368 211 K HA 0.607 4.927 4.320 -0.000 0.000 0.282 211 K C 0.374 177.109 176.600 0.225 0.000 1.035 211 K CA -0.074 56.260 56.287 0.078 0.000 0.973 211 K CB 0.411 32.905 32.500 -0.010 0.000 0.957 211 K HN 0.202 nan 8.250 nan 0.000 0.474 212 I N 3.622 124.286 120.570 0.157 0.000 2.498 212 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 212 I C -0.635 175.585 176.117 0.171 0.000 1.032 212 I CA -0.974 60.441 61.300 0.193 0.000 1.073 212 I CB 1.704 39.807 38.000 0.171 0.000 1.251 212 I HN 0.146 nan 8.210 nan 0.000 0.426 213 V N 6.995 127.043 119.914 0.223 0.000 2.448 213 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 213 V C -0.360 175.808 176.094 0.123 0.000 1.025 213 V CA -0.542 61.862 62.300 0.173 0.000 0.859 213 V CB 2.185 34.157 31.823 0.247 0.000 0.988 213 V HN 0.425 nan 8.190 nan 0.000 0.431 214 L N 4.564 125.838 121.223 0.086 0.000 2.356 214 L HA 0.828 5.168 4.340 -0.000 0.000 0.277 214 L C -0.065 176.832 176.870 0.045 0.000 0.996 214 L CA 0.115 54.998 54.840 0.073 0.000 0.822 214 L CB 2.064 44.172 42.059 0.081 0.000 1.256 214 L HN 0.697 nan 8.230 nan 0.000 0.413 215 T N 0.632 115.208 114.554 0.038 0.000 2.816 215 T HA 0.664 5.014 4.350 -0.000 0.000 0.299 215 T C 0.434 175.140 174.700 0.011 0.000 1.230 215 T CA 0.211 62.322 62.100 0.018 0.000 1.007 215 T CB 1.673 70.551 68.868 0.017 0.000 1.289 215 T HN 0.963 nan 8.240 nan 0.000 0.508 216 G N 0.578 109.378 108.800 -0.000 0.000 2.179 216 G HA2 0.127 4.087 3.960 -0.000 0.000 0.220 216 G HA3 0.127 4.087 3.960 -0.000 0.000 0.220 216 G C 0.302 175.196 174.900 -0.010 0.000 0.990 216 G CA 0.163 45.261 45.100 -0.004 0.000 0.646 216 G HN 1.252 nan 8.290 nan 0.000 0.517 217 A N -0.446 122.364 122.820 -0.017 0.000 2.340 217 A HA 0.823 5.143 4.320 -0.000 0.000 0.268 217 A C 0.940 178.504 177.584 -0.034 0.000 1.100 217 A CA 0.889 52.908 52.037 -0.029 0.000 0.803 217 A CB 0.910 19.881 19.000 -0.048 0.000 1.043 217 A HN 0.249 nan 8.150 nan 0.000 0.488 218 K N -0.605 119.775 120.400 -0.034 0.000 2.391 218 K HA 0.144 4.464 4.320 -0.000 0.000 0.197 218 K C -0.094 176.487 176.600 -0.032 0.000 1.087 218 K CA 0.658 56.925 56.287 -0.033 0.000 1.012 218 K CB 0.474 32.956 32.500 -0.030 0.000 0.925 218 K HN 0.714 nan 8.250 nan 0.000 0.547 219 Q N -0.114 119.661 119.800 -0.042 0.000 2.353 219 Q HA 0.197 4.537 4.340 -0.000 0.000 0.268 219 Q C 0.153 176.089 176.000 -0.107 0.000 1.045 219 Q CA -0.359 55.415 55.803 -0.048 0.000 0.811 219 Q CB 1.815 30.534 28.738 -0.030 0.000 1.305 219 Q HN 0.155 nan 8.270 nan 0.000 0.447 220 R N 0.327 120.739 120.500 -0.148 0.000 2.193 220 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 220 R C 1.236 177.213 176.300 -0.538 0.000 1.110 220 R CA 1.467 57.367 56.100 -0.334 0.000 0.988 220 R CB 0.073 30.183 30.300 -0.316 0.000 0.871 220 R HN 0.440 nan 8.270 nan 0.000 0.458 221 E N 1.669 121.720 120.200 -0.248 0.000 2.153 221 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 221 E C 1.375 177.936 176.600 -0.065 0.000 0.988 221 E CA 1.641 57.979 56.400 -0.104 0.000 0.811 221 E CB 0.009 29.723 29.700 0.023 0.000 0.746 221 E HN 0.622 nan 8.360 nan 0.000 0.466 222 E N -0.124 120.029 120.200 -0.079 0.000 2.110 222 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 222 E C 1.894 178.484 176.600 -0.017 0.000 0.988 222 E CA 0.933 57.316 56.400 -0.027 0.000 0.804 222 E CB -0.080 29.603 29.700 -0.028 0.000 0.745 222 E HN 0.311 nan 8.360 nan 0.000 0.458 223 I N 0.539 121.046 120.570 -0.105 0.000 2.179 223 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 223 I C 2.156 178.353 176.117 0.133 0.000 1.088 223 I CA 1.627 62.900 61.300 -0.044 0.000 1.357 223 I CB -1.253 36.647 38.000 -0.167 0.000 1.051 223 I HN 0.232 nan 8.210 nan 0.000 0.409 224 Y N 1.279 121.624 120.300 0.075 0.000 2.145 224 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 224 Y C 2.860 178.833 175.900 0.121 0.000 1.145 224 Y CA 0.730 58.892 58.100 0.104 0.000 1.148 224 Y CB -0.381 38.117 38.460 0.063 0.000 0.981 224 Y HN 0.280 nan 8.280 nan 0.000 0.507 225 Q N 0.102 120.040 119.800 0.230 0.000 2.167 225 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 225 Q C 2.542 178.606 176.000 0.106 0.000 0.970 225 Q CA 1.028 56.913 55.803 0.137 0.000 0.855 225 Q CB -0.260 28.531 28.738 0.088 0.000 0.911 225 Q HN 0.495 nan 8.270 nan 0.000 0.438 226 A N 0.732 123.624 122.820 0.119 0.000 1.898 226 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 226 A C 1.853 179.506 177.584 0.116 0.000 1.181 226 A CA 0.988 53.080 52.037 0.091 0.000 0.620 226 A CB -0.660 18.395 19.000 0.092 0.000 0.819 226 A HN 0.424 nan 8.150 nan 0.000 0.442 227 F N 1.120 121.104 119.950 0.055 0.000 2.146 227 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 227 F C 2.170 178.013 175.800 0.072 0.000 1.096 227 F CA 1.888 59.925 58.000 0.062 0.000 1.275 227 F CB -0.092 38.960 39.000 0.087 0.000 1.008 227 F HN 0.214 nan 8.300 nan 0.000 0.480 228 E N 0.697 120.869 120.200 -0.047 0.000 2.077 228 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 228 E C 2.450 178.974 176.600 -0.126 0.000 0.989 228 E CA 1.217 57.535 56.400 -0.136 0.000 0.800 228 E CB -1.055 28.641 29.700 -0.006 0.000 0.746 228 E HN 0.479 nan 8.360 nan 0.000 0.452 229 A N 0.920 123.692 122.820 -0.081 0.000 1.902 229 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 229 A C 2.229 179.725 177.584 -0.148 0.000 1.181 229 A CA 1.178 53.166 52.037 -0.083 0.000 0.623 229 A CB -0.434 18.530 19.000 -0.059 0.000 0.818 229 A HN 0.206 nan 8.150 nan 0.000 0.443 230 I N -2.196 118.246 120.570 -0.214 0.000 2.876 230 I HA -0.039 4.131 4.170 -0.000 0.000 0.264 230 I C 1.984 177.943 176.117 -0.263 0.000 1.204 230 I CA 0.468 61.589 61.300 -0.300 0.000 1.485 230 I CB -0.348 37.459 38.000 -0.322 0.000 1.103 230 I HN 0.458 nan 8.210 nan 0.000 0.446 231 Y N 2.356 122.398 120.300 -0.429 0.000 2.151 231 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 231 Y C -0.658 175.161 175.900 -0.136 0.000 1.166 231 Y CA 2.028 59.907 58.100 -0.369 0.000 1.163 231 Y CB -1.745 36.403 38.460 -0.520 0.000 0.974 231 Y HN 0.210 nan 8.280 nan 0.000 0.511 232 P HA -0.216 nan 4.420 nan 0.000 0.215 232 P C 1.999 179.224 177.300 -0.124 0.000 1.153 232 P CA 2.082 65.118 63.100 -0.106 0.000 0.853 232 P CB -0.229 31.455 31.700 -0.027 0.000 0.788 233 V N -1.338 118.524 119.914 -0.087 0.000 2.548 233 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 233 V C 1.949 178.098 176.094 0.091 0.000 1.055 233 V CA 1.558 63.880 62.300 0.035 0.000 1.065 233 V CB -1.169 30.629 31.823 -0.042 0.000 0.681 233 V HN -0.093 nan 8.190 nan 0.000 0.462 234 L N 0.591 121.769 121.223 -0.074 0.000 2.027 234 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 234 L C 2.884 179.817 176.870 0.106 0.000 1.074 234 L CA 2.436 57.276 54.840 0.001 0.000 0.745 234 L CB -1.241 40.742 42.059 -0.125 0.000 0.898 234 L HN 0.481 nan 8.230 nan 0.000 0.433 235 S N -0.917 114.697 115.700 -0.144 0.000 2.368 235 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 235 S C 2.056 176.507 174.600 -0.248 0.000 1.030 235 S CA 1.574 59.604 58.200 -0.282 0.000 0.999 235 S CB -0.249 62.702 63.200 -0.415 0.000 0.844 235 S HN 0.546 nan 8.310 nan 0.000 0.459 236 E N -0.914 119.158 120.200 -0.214 0.000 2.160 236 E HA -0.140 4.209 4.350 -0.000 0.000 0.195 236 E C 0.481 176.772 176.600 -0.515 0.000 0.991 236 E CA 1.072 57.252 56.400 -0.366 0.000 0.810 236 E CB -0.122 29.316 29.700 -0.437 0.000 0.742 236 E HN 0.690 nan 8.360 nan 0.000 0.466 237 F N 0.608 120.540 119.950 -0.030 0.000 2.684 237 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 237 F C 0.777 176.589 175.800 0.020 0.000 1.120 237 F CA -0.538 57.462 58.000 0.001 0.000 1.332 237 F CB 0.274 39.280 39.000 0.010 0.000 0.986 237 F HN -0.166 nan 8.300 nan 0.000 0.524 238 R N 2.126 122.663 120.500 0.062 0.000 2.570 238 R HA 0.070 4.410 4.340 -0.000 0.000 0.277 238 R C -0.192 176.130 176.300 0.036 0.000 1.039 238 R CA -0.075 56.054 56.100 0.047 0.000 1.065 238 R CB 0.457 30.495 30.300 -0.437 0.000 0.964 238 R HN 0.118 nan 8.270 nan 0.000 0.428 239 K N 6.720 127.183 120.400 0.104 0.000 2.292 239 K HA 0.165 4.485 4.320 -0.000 0.000 0.290 239 K C -0.176 176.443 176.600 0.033 0.000 1.083 239 K CA 0.087 56.417 56.287 0.072 0.000 0.918 239 K CB 0.642 33.198 32.500 0.093 0.000 1.089 239 K HN 0.585 nan 8.250 nan 0.000 0.473 240 M N 0.000 119.599 119.600 -0.002 0.000 2.572 240 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 240 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 240 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411