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 1ytb_1_B 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 0.000 174.544 174.600 -0.093 0.000 1.055 61 S CA 0.000 58.032 58.200 -0.280 0.000 1.107 61 S CB 0.000 62.880 63.200 -0.533 0.000 0.593 62 G N 0.837 109.580 108.800 -0.095 0.000 2.131 62 G HA2 -0.144 3.825 3.960 0.015 0.000 0.223 62 G HA3 -0.144 3.825 3.960 0.015 0.000 0.223 62 G C -0.261 174.613 174.900 -0.044 0.000 0.990 62 G CA 0.243 45.313 45.100 -0.049 0.000 0.671 62 G HN 0.747 nan 8.290 nan 0.000 0.521 63 I N 0.612 121.162 120.570 -0.033 0.000 2.359 63 I HA 0.609 4.788 4.170 0.015 0.000 0.294 63 I C 0.291 176.378 176.117 -0.051 0.000 0.987 63 I CA -1.165 60.116 61.300 -0.032 0.000 1.225 63 I CB 1.946 39.953 38.000 0.011 0.000 1.366 63 I HN 0.001 nan 8.210 nan 0.000 0.466 64 V N 8.223 128.058 119.914 -0.132 0.000 2.495 64 V HA 0.582 4.710 4.120 0.015 0.000 0.298 64 V C -2.345 173.638 176.094 -0.185 0.000 1.031 64 V CA -2.028 60.167 62.300 -0.175 0.000 0.871 64 V CB 1.933 33.610 31.823 -0.244 0.000 0.988 64 V HN 0.537 nan 8.190 nan 0.000 0.432 65 P HA 0.263 nan 4.420 nan 0.000 0.269 65 P C -0.687 176.619 177.300 0.011 0.000 1.209 65 P CA 0.152 63.169 63.100 -0.139 0.000 0.776 65 P CB 0.355 32.014 31.700 -0.068 0.000 0.876 66 T N 3.392 117.925 114.554 -0.034 0.000 2.771 66 T HA 0.328 4.687 4.350 0.015 0.000 0.291 66 T C 0.248 174.957 174.700 0.015 0.000 0.954 66 T CA -0.499 61.603 62.100 0.002 0.000 1.045 66 T CB 0.114 68.969 68.868 -0.021 0.000 0.917 66 T HN 0.163 nan 8.240 nan 0.000 0.484 67 L N 3.731 124.976 121.223 0.037 0.000 2.360 67 L HA 0.228 4.577 4.340 0.015 0.000 0.276 67 L C 1.339 178.218 176.870 0.015 0.000 1.121 67 L CA -0.372 54.480 54.840 0.020 0.000 0.845 67 L CB 0.624 42.698 42.059 0.025 0.000 1.143 67 L HN 0.636 nan 8.230 nan 0.000 0.452 68 Q N 1.711 121.518 119.800 0.011 0.000 2.353 68 Q HA 0.191 4.540 4.340 0.015 0.000 0.240 68 Q C -0.226 175.785 176.000 0.018 0.000 0.868 68 Q CA 0.212 56.022 55.803 0.013 0.000 0.944 68 Q CB 0.806 29.550 28.738 0.010 0.000 1.104 68 Q HN 0.660 nan 8.270 nan 0.000 0.531 69 N N -0.163 118.548 118.700 0.019 0.000 2.516 69 N HA 0.357 5.106 4.740 0.015 0.000 0.268 69 N C -2.094 173.430 175.510 0.024 0.000 1.096 69 N CA -0.281 52.784 53.050 0.024 0.000 0.954 69 N CB 1.258 39.758 38.487 0.021 0.000 1.676 69 N HN -0.151 nan 8.380 nan 0.000 0.490 70 I N 2.272 122.865 120.570 0.037 0.000 2.466 70 I HA 0.422 4.601 4.170 0.015 0.000 0.289 70 I C -0.794 175.348 176.117 0.041 0.000 1.026 70 I CA -0.703 60.621 61.300 0.040 0.000 1.078 70 I CB 2.073 40.116 38.000 0.071 0.000 1.249 70 I HN 0.281 nan 8.210 nan 0.000 0.429 71 V N 5.631 125.552 119.914 0.012 0.000 2.417 71 V HA 0.915 5.044 4.120 0.015 0.000 0.291 71 V C 0.081 176.146 176.094 -0.048 0.000 1.024 71 V CA -0.506 61.794 62.300 0.000 0.000 0.861 71 V CB 1.209 33.029 31.823 -0.007 0.000 0.985 71 V HN 0.821 nan 8.190 nan 0.000 0.436 72 A N 3.450 126.234 122.820 -0.059 0.000 2.469 72 A HA 0.979 5.308 4.320 0.015 0.000 0.299 72 A C -0.118 177.375 177.584 -0.152 0.000 1.098 72 A CA -0.555 51.355 52.037 -0.211 0.000 0.737 72 A CB 2.071 20.836 19.000 -0.392 0.000 1.312 72 A HN 0.852 nan 8.150 nan 0.000 0.414 73 T N -1.322 113.094 114.554 -0.230 0.000 2.885 73 T HA 0.750 5.109 4.350 0.015 0.000 0.285 73 T C -0.649 173.992 174.700 -0.099 0.000 1.019 73 T CA -0.681 61.347 62.100 -0.119 0.000 1.010 73 T CB 1.377 70.178 68.868 -0.112 0.000 1.022 73 T HN 0.895 nan 8.240 nan 0.000 0.466 74 V N 1.419 121.334 119.914 0.001 0.000 2.888 74 V HA 0.571 4.700 4.120 0.015 0.000 0.309 74 V C -0.321 175.783 176.094 0.016 0.000 1.114 74 V CA -0.901 61.424 62.300 0.042 0.000 0.940 74 V CB 2.639 34.585 31.823 0.205 0.000 1.021 74 V HN 1.129 nan 8.190 nan 0.000 0.426 75 T N 4.770 119.314 114.554 -0.017 0.000 2.770 75 T HA 0.447 4.806 4.350 0.015 0.000 0.297 75 T C 0.992 175.698 174.700 0.009 0.000 0.997 75 T CA -0.277 61.815 62.100 -0.013 0.000 0.949 75 T CB 0.953 69.799 68.868 -0.036 0.000 0.941 75 T HN 0.465 nan 8.240 nan 0.000 0.457 76 L N 2.132 123.375 121.223 0.034 0.000 2.478 76 L HA 0.195 4.544 4.340 0.015 0.000 0.223 76 L C 2.067 178.962 176.870 0.042 0.000 1.140 76 L CA 0.390 55.263 54.840 0.055 0.000 0.842 76 L CB -0.356 41.739 42.059 0.060 0.000 0.953 76 L HN 0.992 nan 8.230 nan 0.000 0.452 77 G N 0.399 109.212 108.800 0.022 0.000 2.143 77 G HA2 -0.297 3.672 3.960 0.015 0.000 0.248 77 G HA3 -0.297 3.672 3.960 0.015 0.000 0.248 77 G C 0.140 175.058 174.900 0.030 0.000 0.991 77 G CA 0.129 45.241 45.100 0.020 0.000 0.689 77 G HN 0.514 nan 8.290 nan 0.000 0.522 78 C N -1.797 117.522 119.300 0.032 0.000 3.239 78 C HA 0.826 5.295 4.460 0.015 0.000 0.329 78 C C 0.250 175.253 174.990 0.021 0.000 1.252 78 C CA -1.844 57.202 59.018 0.047 0.000 1.323 78 C CB 1.482 29.278 27.740 0.093 0.000 1.663 78 C HN 0.531 nan 8.230 nan 0.000 0.487 79 R N 1.397 121.915 120.500 0.031 0.000 2.543 79 R HA 0.623 4.972 4.340 0.015 0.000 0.277 79 R C -0.707 175.565 176.300 -0.048 0.000 1.074 79 R CA -0.023 56.077 56.100 -0.001 0.000 1.076 79 R CB 0.485 30.799 30.300 0.023 0.000 0.993 79 R HN 0.746 nan 8.270 nan 0.000 0.459 80 L N 1.022 122.144 121.223 -0.167 0.000 2.341 80 L HA 0.309 4.657 4.340 0.015 0.000 0.267 80 L C 0.168 176.870 176.870 -0.279 0.000 1.009 80 L CA -0.791 53.786 54.840 -0.438 0.000 0.819 80 L CB 1.958 43.673 42.059 -0.574 0.000 1.323 80 L HN 0.476 nan 8.230 nan 0.000 0.425 81 D N 2.383 122.620 120.400 -0.270 0.000 2.428 81 D HA 0.212 4.861 4.640 0.015 0.000 0.221 81 D C 0.941 177.124 176.300 -0.195 0.000 1.123 81 D CA -0.295 53.673 54.000 -0.055 0.000 0.869 81 D CB 1.263 42.175 40.800 0.188 0.000 1.032 81 D HN 0.489 nan 8.370 nan 0.000 0.506 82 L N 3.387 124.427 121.223 -0.304 0.000 2.083 82 L HA -0.165 4.184 4.340 0.015 0.000 0.209 82 L C 2.518 179.061 176.870 -0.545 0.000 1.083 82 L CA 0.672 55.171 54.840 -0.568 0.000 0.752 82 L CB -0.354 41.153 42.059 -0.919 0.000 0.899 82 L HN 0.268 nan 8.230 nan 0.000 0.433 83 K N 0.032 120.281 120.400 -0.252 0.000 2.063 83 K HA -0.124 4.205 4.320 0.015 0.000 0.208 83 K C 2.152 178.720 176.600 -0.054 0.000 1.048 83 K CA 1.837 58.116 56.287 -0.014 0.000 0.928 83 K CB -0.676 31.881 32.500 0.096 0.000 0.713 83 K HN 0.319 nan 8.250 nan 0.000 0.442 84 T N 1.460 115.998 114.554 -0.026 0.000 2.708 84 T HA -0.092 4.267 4.350 0.015 0.000 0.266 84 T C 2.141 176.840 174.700 -0.002 0.000 1.037 84 T CA 1.327 63.435 62.100 0.012 0.000 1.146 84 T CB -0.285 68.721 68.868 0.231 0.000 0.865 84 T HN -0.087 nan 8.240 nan 0.000 0.435 85 V N 1.855 121.762 119.914 -0.011 0.000 2.287 85 V HA -0.200 3.929 4.120 0.015 0.000 0.248 85 V C 2.919 178.985 176.094 -0.046 0.000 1.053 85 V CA 1.835 64.117 62.300 -0.030 0.000 1.027 85 V CB -1.241 30.467 31.823 -0.191 0.000 0.646 85 V HN 0.547 nan 8.190 nan 0.000 0.447 86 A N -0.414 122.339 122.820 -0.110 0.000 1.930 86 A HA -0.166 4.162 4.320 0.015 0.000 0.217 86 A C 2.157 179.721 177.584 -0.033 0.000 1.175 86 A CA 1.951 53.960 52.037 -0.047 0.000 0.627 86 A CB -0.523 18.476 19.000 -0.001 0.000 0.815 86 A HN 0.472 nan 8.150 nan 0.000 0.443 87 L N -1.142 120.017 121.223 -0.107 0.000 2.046 87 L HA -0.151 4.198 4.340 0.015 0.000 0.208 87 L C 2.227 178.969 176.870 -0.214 0.000 1.077 87 L CA 2.101 56.823 54.840 -0.198 0.000 0.747 87 L CB -0.497 41.346 42.059 -0.359 0.000 0.896 87 L HN 0.492 nan 8.230 nan 0.000 0.432 88 H N -0.438 118.664 119.070 0.053 0.000 2.497 88 H HA 0.382 4.947 4.556 0.015 0.000 0.282 88 H C 1.031 176.388 175.328 0.048 0.000 1.003 88 H CA 0.349 56.429 56.048 0.052 0.000 1.307 88 H CB -0.489 29.312 29.762 0.066 0.000 1.437 88 H HN 0.408 nan 8.280 nan 0.000 0.544 89 A N 1.261 124.163 122.820 0.136 0.000 2.445 89 A HA 0.121 4.450 4.320 0.015 0.000 0.242 89 A C 1.374 179.006 177.584 0.081 0.000 1.075 89 A CA -0.256 51.844 52.037 0.104 0.000 0.777 89 A CB 0.549 19.601 19.000 0.086 0.000 1.013 89 A HN 0.338 nan 8.150 nan 0.000 0.493 90 R N 0.517 121.059 120.500 0.069 0.000 2.093 90 R HA -0.032 4.317 4.340 0.015 0.000 0.224 90 R C 0.128 176.457 176.300 0.048 0.000 1.101 90 R CA 1.093 57.224 56.100 0.053 0.000 0.979 90 R CB 0.065 30.388 30.300 0.038 0.000 0.877 90 R HN 0.713 nan 8.270 nan 0.000 0.441 91 N N 0.574 119.307 118.700 0.056 0.000 2.851 91 N HA 0.273 5.022 4.740 0.015 0.000 0.248 91 N C -1.911 173.639 175.510 0.066 0.000 1.221 91 N CA -0.065 53.018 53.050 0.055 0.000 0.847 91 N CB 1.342 39.862 38.487 0.055 0.000 1.150 91 N HN 0.132 nan 8.380 nan 0.000 0.507 92 A N 1.778 124.632 122.820 0.056 0.000 2.475 92 A HA 0.735 5.063 4.320 0.015 0.000 0.301 92 A C -0.883 176.736 177.584 0.059 0.000 1.059 92 A CA -0.634 51.437 52.037 0.056 0.000 0.710 92 A CB 1.540 20.569 19.000 0.048 0.000 1.288 92 A HN 0.473 nan 8.150 nan 0.000 0.408 93 E N 0.132 120.374 120.200 0.069 0.000 2.248 93 E HA 0.506 4.865 4.350 0.015 0.000 0.267 93 E C -2.154 174.543 176.600 0.163 0.000 0.877 93 E CA -0.534 55.917 56.400 0.086 0.000 0.759 93 E CB 2.638 32.374 29.700 0.060 0.000 1.182 93 E HN 0.528 nan 8.360 nan 0.000 0.418 94 Y N 2.671 122.965 120.300 -0.011 0.000 2.301 94 Y HA 0.309 4.868 4.550 0.015 0.000 0.325 94 Y C -1.688 174.207 175.900 -0.008 0.000 1.103 94 Y CA -1.032 57.057 58.100 -0.019 0.000 1.182 94 Y CB 0.978 39.416 38.460 -0.038 0.000 1.139 94 Y HN 0.472 nan 8.280 nan 0.000 0.443 95 N N 9.223 127.756 118.700 -0.278 0.000 2.716 95 N HA 0.190 4.939 4.740 0.015 0.000 0.253 95 N C -2.360 172.948 175.510 -0.336 0.000 1.170 95 N CA -1.295 51.565 53.050 -0.316 0.000 0.807 95 N CB 2.100 40.521 38.487 -0.110 0.000 1.183 95 N HN 0.412 nan 8.380 nan 0.000 0.524 96 P HA -0.234 nan 4.420 nan 0.000 0.216 96 P C 0.678 177.898 177.300 -0.135 0.000 1.157 96 P CA 1.689 64.581 63.100 -0.346 0.000 0.880 96 P CB 0.251 31.720 31.700 -0.384 0.000 0.791 97 K N -0.801 119.526 120.400 -0.122 0.000 2.551 97 K HA 0.046 4.375 4.320 0.015 0.000 0.192 97 K C 2.185 178.776 176.600 -0.014 0.000 1.027 97 K CA 0.225 56.480 56.287 -0.053 0.000 1.059 97 K CB 0.026 32.496 32.500 -0.051 0.000 0.831 97 K HN 0.091 nan 8.250 nan 0.000 0.508 98 R N -0.184 120.316 120.500 -0.000 0.000 2.310 98 R HA 0.193 4.542 4.340 0.015 0.000 0.199 98 R C -0.944 175.475 176.300 0.199 0.000 0.891 98 R CA 0.141 56.277 56.100 0.060 0.000 1.060 98 R CB 0.779 31.096 30.300 0.028 0.000 1.188 98 R HN 0.184 nan 8.270 nan 0.000 0.607 99 F N -0.821 119.108 119.950 -0.036 0.000 2.680 99 F HA 0.359 4.895 4.527 0.015 0.000 0.315 99 F C -1.286 174.521 175.800 0.013 0.000 1.099 99 F CA -1.047 56.951 58.000 -0.004 0.000 1.033 99 F CB 1.495 40.487 39.000 -0.015 0.000 1.285 99 F HN -0.036 nan 8.300 nan 0.000 0.457 100 A N 3.955 126.477 122.820 -0.496 0.000 3.019 100 A HA 0.766 5.095 4.320 0.015 0.000 0.262 100 A C -0.153 177.163 177.584 -0.447 0.000 1.509 100 A CA 0.678 52.540 52.037 -0.291 0.000 1.159 100 A CB -1.098 17.810 19.000 -0.154 0.000 1.042 100 A HN 1.446 nan 8.150 nan 0.000 0.641 101 A N -0.767 121.767 122.820 -0.476 0.000 2.589 101 A HA 0.584 4.913 4.320 0.015 0.000 0.296 101 A C -0.787 176.675 177.584 -0.203 0.000 1.062 101 A CA -0.430 51.221 52.037 -0.644 0.000 0.686 101 A CB 0.786 18.941 19.000 -1.408 0.000 1.282 101 A HN 0.431 nan 8.150 nan 0.000 0.404 102 V N 2.119 121.870 119.914 -0.271 0.000 2.555 102 V HA 0.237 4.365 4.120 0.015 0.000 0.286 102 V C 0.013 176.057 176.094 -0.083 0.000 1.044 102 V CA 0.220 62.441 62.300 -0.133 0.000 1.026 102 V CB 0.976 32.658 31.823 -0.233 0.000 0.981 102 V HN 0.593 nan 8.190 nan 0.000 0.480 103 I N 6.151 126.727 120.570 0.010 0.000 2.310 103 I HA 0.336 4.515 4.170 0.015 0.000 0.287 103 I C 0.124 176.249 176.117 0.013 0.000 1.073 103 I CA 0.312 61.615 61.300 0.006 0.000 1.216 103 I CB 0.497 38.518 38.000 0.035 0.000 1.415 103 I HN 0.557 nan 8.210 nan 0.000 0.480 104 M N 6.255 125.851 119.600 -0.008 0.000 2.367 104 M HA 0.552 5.041 4.480 0.015 0.000 0.339 104 M C -0.732 175.669 176.300 0.170 0.000 1.177 104 M CA -0.254 55.091 55.300 0.076 0.000 1.068 104 M CB 1.190 33.844 32.600 0.091 0.000 1.602 104 M HN 0.470 nan 8.290 nan 0.000 0.457 105 R N 4.518 125.156 120.500 0.229 0.000 2.673 105 R HA 0.694 5.043 4.340 0.015 0.000 0.281 105 R C -1.256 175.141 176.300 0.162 0.000 0.991 105 R CA -0.764 55.476 56.100 0.234 0.000 0.896 105 R CB 2.135 32.506 30.300 0.120 0.000 1.201 105 R HN 0.787 nan 8.270 nan 0.000 0.457 106 I N -1.912 118.717 120.570 0.098 0.000 2.892 106 I HA 0.520 4.698 4.170 0.015 0.000 0.306 106 I C 0.309 176.414 176.117 -0.019 0.000 1.078 106 I CA -1.204 60.063 61.300 -0.055 0.000 1.032 106 I CB 2.657 40.486 38.000 -0.285 0.000 1.229 106 I HN 0.485 nan 8.210 nan 0.000 0.435 107 R N 0.575 121.054 120.500 -0.034 0.000 2.223 107 R HA 0.259 4.608 4.340 0.015 0.000 0.198 107 R C -0.447 175.839 176.300 -0.024 0.000 0.984 107 R CA 0.514 56.604 56.100 -0.017 0.000 1.018 107 R CB 0.246 30.538 30.300 -0.014 0.000 0.945 107 R HN 0.606 nan 8.270 nan 0.000 0.479 108 E N 0.683 120.854 120.200 -0.048 0.000 2.343 108 E HA 0.272 4.631 4.350 0.015 0.000 0.260 108 E C -2.675 173.883 176.600 -0.070 0.000 0.908 108 E CA -2.073 54.299 56.400 -0.046 0.000 0.814 108 E CB 2.092 31.766 29.700 -0.042 0.000 1.302 108 E HN -0.080 nan 8.360 nan 0.000 0.408 109 P HA 0.106 nan 4.420 nan 0.000 0.275 109 P C -0.206 177.097 177.300 0.005 0.000 1.227 109 P CA -0.409 62.682 63.100 -0.015 0.000 0.781 109 P CB 0.778 32.479 31.700 0.001 0.000 0.906 110 K N 2.897 123.308 120.400 0.017 0.000 2.361 110 K HA 0.185 4.513 4.320 0.015 0.000 0.283 110 K C -0.349 176.293 176.600 0.070 0.000 1.078 110 K CA 0.503 56.812 56.287 0.035 0.000 1.041 110 K CB -0.568 31.948 32.500 0.027 0.000 0.932 110 K HN 0.611 nan 8.250 nan 0.000 0.462 111 T N -0.020 114.602 114.554 0.114 0.000 2.762 111 T HA 0.380 4.739 4.350 0.015 0.000 0.301 111 T C -0.711 174.117 174.700 0.213 0.000 1.299 111 T CA -0.962 61.240 62.100 0.170 0.000 1.005 111 T CB 1.837 70.862 68.868 0.262 0.000 1.377 111 T HN 0.273 nan 8.240 nan 0.000 0.504 112 T N 0.906 115.548 114.554 0.146 0.000 2.886 112 T HA 0.791 5.150 4.350 0.015 0.000 0.292 112 T C -0.759 173.895 174.700 -0.077 0.000 1.012 112 T CA -0.604 61.537 62.100 0.070 0.000 0.982 112 T CB 1.410 70.297 68.868 0.031 0.000 1.018 112 T HN 1.100 nan 8.240 nan 0.000 0.451 113 A N 2.810 125.466 122.820 -0.275 0.000 2.365 113 A HA 0.813 5.142 4.320 0.015 0.000 0.318 113 A C -1.385 176.061 177.584 -0.229 0.000 1.091 113 A CA -0.647 51.125 52.037 -0.441 0.000 0.763 113 A CB 0.744 19.062 19.000 -1.137 0.000 1.248 113 A HN 0.601 nan 8.150 nan 0.000 0.442 114 L N 2.841 123.989 121.223 -0.124 0.000 2.276 114 L HA 0.480 4.829 4.340 0.015 0.000 0.286 114 L C -0.447 176.324 176.870 -0.166 0.000 1.024 114 L CA -0.015 54.759 54.840 -0.109 0.000 0.826 114 L CB 0.620 42.728 42.059 0.082 0.000 1.211 114 L HN 0.569 nan 8.230 nan 0.000 0.422 115 I N 4.135 124.532 120.570 -0.288 0.000 2.330 115 I HA 0.337 4.516 4.170 0.015 0.000 0.289 115 I C -0.394 175.509 176.117 -0.356 0.000 1.001 115 I CA -0.374 60.800 61.300 -0.211 0.000 1.193 115 I CB 0.805 38.700 38.000 -0.176 0.000 1.345 115 I HN 0.280 nan 8.210 nan 0.000 0.461 116 F N 3.303 123.178 119.950 -0.126 0.000 2.408 116 F HA 0.432 4.968 4.527 0.014 0.000 0.325 116 F C 1.462 177.170 175.800 -0.154 0.000 1.082 116 F CA -0.411 57.504 58.000 -0.142 0.000 1.032 116 F CB 1.215 40.141 39.000 -0.123 0.000 1.259 116 F HN 0.486 nan 8.300 nan 0.000 0.503 117 A N 0.257 123.094 122.820 0.029 0.000 2.070 117 A HA -0.126 4.203 4.320 0.015 0.000 0.220 117 A C 2.024 179.595 177.584 -0.022 0.000 1.159 117 A CA 1.656 53.665 52.037 -0.047 0.000 0.656 117 A CB -1.151 17.826 19.000 -0.038 0.000 0.800 117 A HN 0.716 nan 8.150 nan 0.000 0.453 118 S N -1.990 113.722 115.700 0.021 0.000 2.555 118 S HA 0.326 4.805 4.470 0.015 0.000 0.230 118 S C 1.504 176.100 174.600 -0.007 0.000 0.978 118 S CA 1.089 59.288 58.200 -0.002 0.000 0.934 118 S CB -0.360 62.828 63.200 -0.020 0.000 0.766 118 S HN 1.848 nan 8.310 nan 0.000 0.533 119 G N 0.733 109.529 108.800 -0.006 0.000 2.175 119 G HA2 -0.216 3.752 3.960 0.015 0.000 0.244 119 G HA3 -0.216 3.752 3.960 0.015 0.000 0.244 119 G C 0.046 174.958 174.900 0.021 0.000 0.982 119 G CA 0.042 45.135 45.100 -0.012 0.000 0.641 119 G HN 0.467 nan 8.290 nan 0.000 0.527 120 K N 0.190 120.613 120.400 0.039 0.000 2.237 120 K HA 0.631 4.960 4.320 0.015 0.000 0.270 120 K C 0.260 176.941 176.600 0.136 0.000 1.015 120 K CA -0.088 56.220 56.287 0.036 0.000 0.949 120 K CB 1.431 33.898 32.500 -0.056 0.000 0.976 120 K HN 0.518 nan 8.250 nan 0.000 0.472 121 M N 1.189 120.853 119.600 0.106 0.000 2.484 121 M HA 0.298 4.786 4.480 0.015 0.000 0.289 121 M C -1.775 174.583 176.300 0.098 0.000 1.206 121 M CA -0.799 54.577 55.300 0.126 0.000 0.892 121 M CB 2.072 34.708 32.600 0.059 0.000 1.712 121 M HN 0.190 nan 8.290 nan 0.000 0.462 122 V N 4.365 124.347 119.914 0.112 0.000 2.444 122 V HA 0.566 4.695 4.120 0.015 0.000 0.294 122 V C -0.873 175.229 176.094 0.015 0.000 1.022 122 V CA -0.650 61.695 62.300 0.075 0.000 0.850 122 V CB 1.864 33.769 31.823 0.136 0.000 0.992 122 V HN 0.701 nan 8.190 nan 0.000 0.426 123 V N 4.251 124.179 119.914 0.022 0.000 2.417 123 V HA 0.701 4.830 4.120 0.015 0.000 0.291 123 V C 0.111 176.240 176.094 0.058 0.000 1.024 123 V CA -0.127 62.188 62.300 0.024 0.000 0.861 123 V CB 1.828 33.732 31.823 0.134 0.000 0.985 123 V HN 0.935 nan 8.190 nan 0.000 0.436 124 T N 2.429 117.014 114.554 0.052 0.000 2.883 124 T HA 0.667 5.025 4.350 0.015 0.000 0.301 124 T C 0.594 175.335 174.700 0.068 0.000 1.158 124 T CA 0.741 62.874 62.100 0.055 0.000 1.007 124 T CB 1.637 70.524 68.868 0.032 0.000 1.186 124 T HN 1.453 nan 8.240 nan 0.000 0.499 125 G N 0.934 109.769 108.800 0.059 0.000 2.201 125 G HA2 0.081 4.050 3.960 0.015 0.000 0.212 125 G HA3 0.081 4.050 3.960 0.015 0.000 0.212 125 G C 0.416 175.352 174.900 0.061 0.000 0.994 125 G CA 0.152 45.285 45.100 0.056 0.000 0.644 125 G HN 1.282 nan 8.290 nan 0.000 0.508 126 A N 0.031 122.897 122.820 0.077 0.000 2.332 126 A HA 0.718 5.047 4.320 0.015 0.000 0.258 126 A C 1.019 178.637 177.584 0.057 0.000 1.087 126 A CA 0.806 52.888 52.037 0.074 0.000 0.802 126 A CB 0.402 19.462 19.000 0.101 0.000 1.042 126 A HN 0.308 nan 8.150 nan 0.000 0.489 127 K N 0.027 120.456 120.400 0.048 0.000 2.374 127 K HA 0.166 4.495 4.320 0.015 0.000 0.202 127 K C -0.176 176.450 176.600 0.044 0.000 1.040 127 K CA 0.641 56.951 56.287 0.039 0.000 1.085 127 K CB 0.307 32.825 32.500 0.029 0.000 0.873 127 K HN 0.776 nan 8.250 nan 0.000 0.539 128 S N -1.126 114.607 115.700 0.054 0.000 2.550 128 S HA 0.148 4.627 4.470 0.015 0.000 0.270 128 S C 0.568 175.217 174.600 0.082 0.000 1.145 128 S CA -0.914 57.321 58.200 0.058 0.000 0.852 128 S CB 2.084 65.312 63.200 0.045 0.000 1.119 128 S HN 0.183 nan 8.310 nan 0.000 0.465 129 E N 0.896 121.152 120.200 0.093 0.000 2.085 129 E HA -0.237 4.122 4.350 0.015 0.000 0.194 129 E C 0.892 177.541 176.600 0.081 0.000 0.994 129 E CA 1.836 58.321 56.400 0.141 0.000 0.801 129 E CB -0.181 29.603 29.700 0.140 0.000 0.743 129 E HN 0.686 nan 8.360 nan 0.000 0.453 130 D N 0.341 120.760 120.400 0.033 0.000 2.117 130 D HA -0.139 4.510 4.640 0.015 0.000 0.197 130 D C 1.463 177.745 176.300 -0.028 0.000 0.987 130 D CA 1.075 55.063 54.000 -0.019 0.000 0.829 130 D CB -0.211 40.581 40.800 -0.013 0.000 0.961 130 D HN 0.222 nan 8.370 nan 0.000 0.460 131 D N -0.645 119.762 120.400 0.010 0.000 2.144 131 D HA -0.092 4.557 4.640 0.015 0.000 0.200 131 D C 1.978 178.305 176.300 0.045 0.000 0.978 131 D CA 0.621 54.629 54.000 0.015 0.000 0.833 131 D CB -0.243 40.574 40.800 0.029 0.000 0.961 131 D HN 0.003 nan 8.370 nan 0.000 0.470 132 S N -0.229 115.535 115.700 0.107 0.000 2.368 132 S HA -0.156 4.323 4.470 0.015 0.000 0.225 132 S C 1.820 176.533 174.600 0.189 0.000 1.030 132 S CA 1.198 59.531 58.200 0.222 0.000 0.999 132 S CB -0.002 63.414 63.200 0.360 0.000 0.844 132 S HN 0.082 nan 8.310 nan 0.000 0.459 133 K N -0.067 120.281 120.400 -0.088 0.000 2.057 133 K HA -0.039 4.290 4.320 0.015 0.000 0.206 133 K C 2.135 178.513 176.600 -0.371 0.000 1.050 133 K CA 1.245 57.239 56.287 -0.488 0.000 0.935 133 K CB -0.299 31.816 32.500 -0.642 0.000 0.715 133 K HN 0.364 nan 8.250 nan 0.000 0.439 134 L N 0.963 122.050 121.223 -0.227 0.000 2.027 134 L HA -0.087 4.262 4.340 0.015 0.000 0.206 134 L C 2.131 178.899 176.870 -0.170 0.000 1.074 134 L CA 2.021 56.732 54.840 -0.215 0.000 0.745 134 L CB -0.779 41.199 42.059 -0.135 0.000 0.898 134 L HN 0.149 nan 8.230 nan 0.000 0.433 135 A N -1.097 121.687 122.820 -0.061 0.000 1.865 135 A HA -0.236 4.093 4.320 0.015 0.000 0.217 135 A C 2.367 180.020 177.584 0.115 0.000 1.191 135 A CA 2.263 54.298 52.037 -0.002 0.000 0.623 135 A CB -1.182 17.912 19.000 0.157 0.000 0.826 135 A HN 0.556 nan 8.150 nan 0.000 0.444 136 S N -0.379 115.451 115.700 0.216 0.000 2.374 136 S HA -0.226 4.253 4.470 0.015 0.000 0.227 136 S C 2.037 176.704 174.600 0.112 0.000 1.037 136 S CA 1.714 60.113 58.200 0.332 0.000 1.024 136 S CB -0.358 63.143 63.200 0.502 0.000 0.861 136 S HN 0.616 nan 8.310 nan 0.000 0.456 137 R N 1.075 121.394 120.500 -0.302 0.000 2.081 137 R HA 0.012 4.360 4.340 0.015 0.000 0.235 137 R C 2.368 178.576 176.300 -0.152 0.000 1.131 137 R CA 1.178 57.035 56.100 -0.405 0.000 0.960 137 R CB -0.172 29.765 30.300 -0.605 0.000 0.856 137 R HN 0.362 nan 8.270 nan 0.000 0.436 138 K N -0.542 119.760 120.400 -0.164 0.000 2.097 138 K HA -0.139 4.190 4.320 0.015 0.000 0.205 138 K C 1.823 178.338 176.600 -0.141 0.000 1.050 138 K CA 1.323 57.502 56.287 -0.181 0.000 0.938 138 K CB -0.101 32.236 32.500 -0.270 0.000 0.718 138 K HN 0.178 nan 8.250 nan 0.000 0.442 139 Y N 0.805 121.107 120.300 0.002 0.000 2.200 139 Y HA -0.163 4.396 4.550 0.014 0.000 0.290 139 Y C 2.472 178.401 175.900 0.047 0.000 1.137 139 Y CA 1.109 59.228 58.100 0.032 0.000 1.163 139 Y CB -0.549 37.944 38.460 0.054 0.000 0.988 139 Y HN 0.065 nan 8.280 nan 0.000 0.518 140 A N 0.108 123.057 122.820 0.214 0.000 1.933 140 A HA -0.225 4.104 4.320 0.015 0.000 0.218 140 A C 2.223 179.877 177.584 0.116 0.000 1.175 140 A CA 1.894 54.034 52.037 0.173 0.000 0.628 140 A CB -0.563 18.562 19.000 0.210 0.000 0.814 140 A HN 0.331 nan 8.150 nan 0.000 0.444 141 R N 0.534 121.073 120.500 0.065 0.000 2.073 141 R HA -0.038 4.310 4.340 0.015 0.000 0.234 141 R C 1.676 178.006 176.300 0.050 0.000 1.134 141 R CA 2.002 58.123 56.100 0.036 0.000 0.952 141 R CB -0.995 29.297 30.300 -0.012 0.000 0.850 141 R HN 0.524 nan 8.270 nan 0.000 0.433 142 I N 0.396 120.999 120.570 0.055 0.000 2.208 142 I HA -0.265 3.914 4.170 0.015 0.000 0.245 142 I C 1.784 177.969 176.117 0.113 0.000 1.097 142 I CA 0.926 62.269 61.300 0.071 0.000 1.363 142 I CB -0.285 37.762 38.000 0.078 0.000 1.051 142 I HN 0.132 nan 8.210 nan 0.000 0.413 143 I N 0.383 121.035 120.570 0.136 0.000 2.252 143 I HA -0.261 3.918 4.170 0.015 0.000 0.245 143 I C 2.534 178.785 176.117 0.223 0.000 1.102 143 I CA 1.580 62.985 61.300 0.175 0.000 1.385 143 I CB -1.393 36.679 38.000 0.121 0.000 1.064 143 I HN 0.372 nan 8.210 nan 0.000 0.414 144 Q N 0.661 120.554 119.800 0.154 0.000 2.096 144 Q HA -0.256 4.093 4.340 0.015 0.000 0.204 144 Q C 2.245 178.295 176.000 0.084 0.000 0.982 144 Q CA 1.845 57.721 55.803 0.122 0.000 0.850 144 Q CB -0.224 28.565 28.738 0.085 0.000 0.901 144 Q HN 0.435 nan 8.270 nan 0.000 0.422 145 K N 0.882 121.322 120.400 0.067 0.000 2.211 145 K HA -0.160 4.169 4.320 0.015 0.000 0.204 145 K C 1.625 178.230 176.600 0.008 0.000 1.047 145 K CA 1.092 57.395 56.287 0.027 0.000 0.935 145 K CB -0.031 32.481 32.500 0.021 0.000 0.728 145 K HN 0.207 nan 8.250 nan 0.000 0.452 146 I N -0.609 120.004 120.570 0.071 0.000 2.761 146 I HA 0.019 4.198 4.170 0.015 0.000 0.261 146 I C 1.332 177.387 176.117 -0.105 0.000 1.198 146 I CA 0.877 62.209 61.300 0.054 0.000 1.482 146 I CB 0.271 38.455 38.000 0.306 0.000 1.100 146 I HN 0.538 nan 8.210 nan 0.000 0.445 147 G N 0.307 109.047 108.800 -0.100 0.000 2.227 147 G HA2 -0.179 3.790 3.960 0.015 0.000 0.168 147 G HA3 -0.179 3.790 3.960 0.015 0.000 0.168 147 G C 0.023 174.745 174.900 -0.296 0.000 1.006 147 G CA -0.756 44.205 45.100 -0.231 0.000 0.684 147 G HN 0.125 nan 8.290 nan 0.000 0.489 148 F N 1.408 121.372 119.950 0.023 0.000 2.394 148 F HA 0.640 5.176 4.527 0.015 0.000 0.340 148 F C 1.126 176.942 175.800 0.026 0.000 1.105 148 F CA -0.126 57.889 58.000 0.025 0.000 1.124 148 F CB 1.766 40.783 39.000 0.028 0.000 1.145 148 F HN 0.156 nan 8.300 nan 0.000 0.505 149 A N 3.128 126.063 122.820 0.192 0.000 3.051 149 A HA 0.549 4.877 4.320 0.015 0.000 0.257 149 A C 0.487 178.147 177.584 0.126 0.000 1.785 149 A CA -0.124 51.986 52.037 0.121 0.000 1.420 149 A CB -1.415 17.635 19.000 0.082 0.000 1.063 149 A HN 0.742 nan 8.150 nan 0.000 0.630 150 A N 1.092 123.999 122.820 0.146 0.000 2.340 150 A HA 0.636 4.965 4.320 0.015 0.000 0.268 150 A C 0.285 177.938 177.584 0.115 0.000 1.100 150 A CA -0.380 51.731 52.037 0.123 0.000 0.803 150 A CB 0.464 19.542 19.000 0.130 0.000 1.043 150 A HN 0.642 nan 8.150 nan 0.000 0.488 151 K N 1.429 121.897 120.400 0.113 0.000 2.464 151 K HA 0.453 4.782 4.320 0.015 0.000 0.253 151 K C -1.595 175.105 176.600 0.167 0.000 0.933 151 K CA -0.641 55.721 56.287 0.126 0.000 0.801 151 K CB 1.343 33.892 32.500 0.083 0.000 1.271 151 K HN 0.552 nan 8.250 nan 0.000 0.430 152 F N 4.344 124.327 119.950 0.055 0.000 2.468 152 F HA 0.248 4.784 4.527 0.014 0.000 0.356 152 F C -0.393 175.447 175.800 0.067 0.000 1.167 152 F CA 0.474 58.514 58.000 0.067 0.000 1.135 152 F CB 0.095 39.125 39.000 0.050 0.000 1.197 152 F HN 0.516 nan 8.300 nan 0.000 0.569 153 T N 1.297 115.644 114.554 -0.345 0.000 2.841 153 T HA 0.337 4.696 4.350 0.015 0.000 0.296 153 T C -0.397 174.126 174.700 -0.295 0.000 1.166 153 T CA -0.733 61.164 62.100 -0.339 0.000 1.007 153 T CB 1.657 70.446 68.868 -0.130 0.000 1.253 153 T HN 0.388 nan 8.240 nan 0.000 0.511 154 D N -0.476 119.802 120.400 -0.203 0.000 2.811 154 D HA -0.169 4.480 4.640 0.015 0.000 0.231 154 D C -0.299 175.944 176.300 -0.095 0.000 1.157 154 D CA 0.750 54.678 54.000 -0.119 0.000 0.716 154 D CB -1.565 39.181 40.800 -0.090 0.000 1.077 154 D HN 0.636 nan 8.370 nan 0.000 0.428 155 F N 1.374 121.149 119.950 -0.292 0.000 2.602 155 F HA 0.156 4.691 4.527 0.014 0.000 0.385 155 F C 0.679 176.447 175.800 -0.055 0.000 1.063 155 F CA 0.542 58.450 58.000 -0.153 0.000 1.233 155 F CB 0.451 39.380 39.000 -0.118 0.000 1.067 155 F HN -0.132 nan 8.300 nan 0.000 0.564 156 K N 7.588 127.573 120.400 -0.692 0.000 2.550 156 K HA 0.411 4.740 4.320 0.015 0.000 0.252 156 K C -1.472 174.776 176.600 -0.586 0.000 0.943 156 K CA -0.708 55.302 56.287 -0.461 0.000 0.806 156 K CB 1.294 33.660 32.500 -0.223 0.000 1.289 156 K HN 0.688 nan 8.250 nan 0.000 0.435 157 I N 4.631 124.960 120.570 -0.402 0.000 2.371 157 I HA 0.055 4.234 4.170 0.015 0.000 0.290 157 I C 1.151 177.176 176.117 -0.154 0.000 1.028 157 I CA -0.211 60.931 61.300 -0.263 0.000 1.345 157 I CB 1.529 39.465 38.000 -0.107 0.000 1.407 157 I HN 0.608 nan 8.210 nan 0.000 0.501 158 Q N 3.681 123.403 119.800 -0.130 0.000 2.373 158 Q HA 0.187 4.536 4.340 0.015 0.000 0.210 158 Q C -0.078 175.887 176.000 -0.057 0.000 0.913 158 Q CA 0.431 56.182 55.803 -0.087 0.000 0.911 158 Q CB 0.346 29.035 28.738 -0.082 0.000 1.040 158 Q HN 0.669 nan 8.270 nan 0.000 0.521 159 N N -0.385 118.286 118.700 -0.048 0.000 2.555 159 N HA 0.386 5.134 4.740 0.015 0.000 0.265 159 N C -1.942 173.554 175.510 -0.024 0.000 1.135 159 N CA -0.294 52.737 53.050 -0.032 0.000 0.925 159 N CB 1.488 39.961 38.487 -0.023 0.000 1.662 159 N HN -0.115 nan 8.380 nan 0.000 0.489 160 I N 1.898 122.453 120.570 -0.025 0.000 2.533 160 I HA 0.478 4.657 4.170 0.015 0.000 0.290 160 I C -0.790 175.314 176.117 -0.022 0.000 1.056 160 I CA -1.077 60.209 61.300 -0.024 0.000 1.057 160 I CB 2.136 40.108 38.000 -0.047 0.000 1.240 160 I HN 0.171 nan 8.210 nan 0.000 0.423 161 V N 4.238 124.146 119.914 -0.010 0.000 2.555 161 V HA 0.837 4.966 4.120 0.015 0.000 0.302 161 V C 0.340 176.431 176.094 -0.004 0.000 1.038 161 V CA -0.371 61.929 62.300 -0.000 0.000 0.887 161 V CB 1.692 33.523 31.823 0.014 0.000 0.991 161 V HN 0.932 nan 8.190 nan 0.000 0.434 162 G N 2.219 111.017 108.800 -0.003 0.000 2.658 162 G HA2 0.830 4.799 3.960 0.015 0.000 0.292 162 G HA3 0.830 4.799 3.960 0.015 0.000 0.292 162 G C -0.861 174.036 174.900 -0.006 0.000 1.320 162 G CA -0.251 44.843 45.100 -0.011 0.000 0.933 162 G HN 1.055 nan 8.290 nan 0.000 0.476 163 S N -2.163 113.518 115.700 -0.032 0.000 2.570 163 S HA 0.783 5.261 4.470 0.015 0.000 0.270 163 S C -0.441 174.091 174.600 -0.114 0.000 1.149 163 S CA -0.260 57.916 58.200 -0.040 0.000 0.837 163 S CB 1.126 64.324 63.200 -0.004 0.000 1.124 163 S HN 2.171 nan 8.310 nan 0.000 0.465 164 C N -0.226 118.992 119.300 -0.137 0.000 3.306 164 C HA 0.890 5.359 4.460 0.015 0.000 0.335 164 C C -1.912 173.014 174.990 -0.108 0.000 1.382 164 C CA -0.672 58.225 59.018 -0.201 0.000 1.254 164 C CB 0.657 28.109 27.740 -0.480 0.000 1.555 164 C HN 1.016 nan 8.230 nan 0.000 0.463 165 D N 0.173 120.519 120.400 -0.090 0.000 2.505 165 D HA 0.481 5.130 4.640 0.015 0.000 0.250 165 D C 0.771 177.059 176.300 -0.021 0.000 1.164 165 D CA -0.349 53.627 54.000 -0.040 0.000 0.870 165 D CB 1.930 42.710 40.800 -0.034 0.000 1.160 165 D HN 1.046 nan 8.370 nan 0.000 0.549 166 V N 1.644 121.535 119.914 -0.039 0.000 3.380 166 V HA 0.121 4.250 4.120 0.015 0.000 0.268 166 V C 1.277 177.283 176.094 -0.147 0.000 1.168 166 V CA 0.835 63.096 62.300 -0.066 0.000 1.156 166 V CB -0.974 30.676 31.823 -0.288 0.000 0.785 166 V HN 0.801 nan 8.190 nan 0.000 0.487 167 K N -0.865 119.468 120.400 -0.112 0.000 3.575 167 K HA -0.240 4.089 4.320 0.015 0.000 0.272 167 K C 0.143 176.779 176.600 0.060 0.000 1.019 167 K CA 1.768 58.053 56.287 -0.003 0.000 1.123 167 K CB -1.883 30.663 32.500 0.076 0.000 1.364 167 K HN 0.769 nan 8.250 nan 0.000 0.482 168 F N 1.168 121.171 119.950 0.089 0.000 2.425 168 F HA 0.655 5.186 4.527 0.008 0.000 0.331 168 F C -2.380 173.458 175.800 0.063 0.000 1.085 168 F CA -3.148 54.889 58.000 0.063 0.000 1.028 168 F CB 0.251 39.278 39.000 0.046 0.000 1.177 168 F HN -0.274 nan 8.300 nan 0.000 0.487 169 P HA 0.260 nan 4.420 nan 0.000 0.274 169 P C -0.676 176.782 177.300 0.264 0.000 1.237 169 P CA -0.111 63.104 63.100 0.191 0.000 0.793 169 P CB 1.572 33.357 31.700 0.141 0.000 0.977 170 I N 1.322 121.996 120.570 0.173 0.000 2.603 170 I HA 0.383 4.562 4.170 0.015 0.000 0.300 170 I C 0.575 176.760 176.117 0.113 0.000 1.017 170 I CA -1.180 60.225 61.300 0.174 0.000 1.098 170 I CB 1.877 39.940 38.000 0.105 0.000 1.279 170 I HN 0.242 nan 8.210 nan 0.000 0.437 171 R N 4.225 124.809 120.500 0.140 0.000 2.287 171 R HA 0.393 4.742 4.340 0.015 0.000 0.327 171 R C 0.925 177.199 176.300 -0.044 0.000 1.109 171 R CA -0.255 55.903 56.100 0.097 0.000 1.013 171 R CB 0.612 31.031 30.300 0.198 0.000 1.126 171 R HN 0.581 nan 8.270 nan 0.000 0.503 172 L N 0.982 122.119 121.223 -0.143 0.000 2.109 172 L HA -0.108 4.241 4.340 0.015 0.000 0.207 172 L C 1.805 178.461 176.870 -0.357 0.000 1.086 172 L CA 0.957 55.560 54.840 -0.394 0.000 0.760 172 L CB -0.119 41.476 42.059 -0.773 0.000 0.910 172 L HN 0.564 nan 8.230 nan 0.000 0.437 173 E N 0.571 120.716 120.200 -0.092 0.000 2.150 173 E HA -0.138 4.220 4.350 0.015 0.000 0.193 173 E C 2.173 178.777 176.600 0.007 0.000 0.985 173 E CA 1.303 57.744 56.400 0.069 0.000 0.814 173 E CB -0.178 29.613 29.700 0.152 0.000 0.752 173 E HN 0.508 nan 8.360 nan 0.000 0.466 174 G N 1.187 109.957 108.800 -0.049 0.000 2.403 174 G HA2 -0.195 3.774 3.960 0.015 0.000 0.216 174 G HA3 -0.195 3.774 3.960 0.015 0.000 0.216 174 G C 1.521 176.115 174.900 -0.511 0.000 1.154 174 G CA 0.403 45.487 45.100 -0.027 0.000 0.784 174 G HN 0.226 nan 8.290 nan 0.000 0.538 175 L N 1.523 122.166 121.223 -0.967 0.000 2.141 175 L HA 0.254 4.603 4.340 0.015 0.000 0.209 175 L C 2.832 179.540 176.870 -0.269 0.000 1.094 175 L CA 1.884 56.086 54.840 -1.063 0.000 0.763 175 L CB -0.973 40.650 42.059 -0.726 0.000 0.908 175 L HN 0.229 nan 8.230 nan 0.000 0.437 176 A N -0.971 121.756 122.820 -0.154 0.000 1.873 176 A HA -0.222 4.107 4.320 0.015 0.000 0.215 176 A C 2.237 179.864 177.584 0.070 0.000 1.186 176 A CA 1.576 53.622 52.037 0.015 0.000 0.616 176 A CB -1.077 17.976 19.000 0.087 0.000 0.823 176 A HN 0.483 nan 8.150 nan 0.000 0.442 177 F N 1.633 121.552 119.950 -0.052 0.000 2.146 177 F HA -0.121 4.414 4.527 0.014 0.000 0.298 177 F C 2.391 178.151 175.800 -0.067 0.000 1.096 177 F CA 1.866 59.844 58.000 -0.036 0.000 1.275 177 F CB -0.263 38.731 39.000 -0.010 0.000 1.008 177 F HN 0.192 nan 8.300 nan 0.000 0.480 178 S N -1.479 114.160 115.700 -0.102 0.000 2.481 178 S HA -0.099 4.380 4.470 0.015 0.000 0.231 178 S C 0.603 174.858 174.600 -0.575 0.000 0.996 178 S CA 0.774 58.785 58.200 -0.313 0.000 0.942 178 S CB -0.398 62.741 63.200 -0.102 0.000 0.768 178 S HN 0.481 nan 8.310 nan 0.000 0.520 179 H N -0.309 118.725 119.070 -0.060 0.000 2.676 179 H HA 0.301 4.866 4.556 0.014 0.000 0.238 179 H C 1.493 176.707 175.328 -0.190 0.000 1.276 179 H CA -0.063 55.954 56.048 -0.053 0.000 0.983 179 H CB -0.082 29.811 29.762 0.217 0.000 2.000 179 H HN 0.354 nan 8.280 nan 0.000 0.584 180 G N 0.871 109.558 108.800 -0.188 0.000 2.462 180 G HA2 -0.302 3.667 3.960 0.015 0.000 0.220 180 G HA3 -0.302 3.667 3.960 0.015 0.000 0.220 180 G C 1.771 176.523 174.900 -0.247 0.000 1.121 180 G CA 1.619 46.610 45.100 -0.181 0.000 0.758 180 G HN 0.461 nan 8.290 nan 0.000 0.559 181 T N -1.836 112.455 114.554 -0.439 0.000 2.951 181 T HA 0.052 4.410 4.350 0.015 0.000 0.268 181 T C 1.815 176.221 174.700 -0.491 0.000 1.073 181 T CA 0.740 62.528 62.100 -0.521 0.000 1.134 181 T CB -0.264 68.198 68.868 -0.678 0.000 0.884 181 T HN 0.158 nan 8.240 nan 0.000 0.479 182 F N 1.397 121.205 119.950 -0.237 0.000 2.717 182 F HA 0.489 5.025 4.527 0.015 0.000 0.295 182 F C 1.156 176.686 175.800 -0.450 0.000 1.117 182 F CA -1.222 56.511 58.000 -0.445 0.000 1.361 182 F CB -0.164 38.295 39.000 -0.902 0.000 1.112 182 F HN 0.010 nan 8.300 nan 0.000 0.594 183 S N -0.358 115.255 115.700 -0.145 0.000 2.565 183 S HA 0.573 5.052 4.470 0.015 0.000 0.290 183 S C -0.170 174.441 174.600 0.019 0.000 1.150 183 S CA -0.559 57.622 58.200 -0.033 0.000 1.058 183 S CB 1.796 65.029 63.200 0.055 0.000 1.032 183 S HN 0.023 nan 8.310 nan 0.000 0.510 184 S N 1.908 117.655 115.700 0.078 0.000 2.677 184 S HA 0.573 5.051 4.470 0.015 0.000 0.283 184 S C -2.109 172.624 174.600 0.221 0.000 1.159 184 S CA -0.469 57.796 58.200 0.109 0.000 1.001 184 S CB 0.638 63.881 63.200 0.071 0.000 1.032 184 S HN 0.639 nan 8.310 nan 0.000 0.487 185 Y N 3.385 123.710 120.300 0.042 0.000 2.344 185 Y HA 0.478 5.038 4.550 0.016 0.000 0.328 185 Y C -0.973 174.959 175.900 0.052 0.000 1.067 185 Y CA -0.818 57.313 58.100 0.052 0.000 1.247 185 Y CB 1.316 39.798 38.460 0.036 0.000 1.113 185 Y HN 0.711 nan 8.280 nan 0.000 0.465 186 E N 8.156 128.273 120.200 -0.139 0.000 2.916 186 E HA 0.257 4.616 4.350 0.015 0.000 0.217 186 E C -1.962 174.482 176.600 -0.261 0.000 1.100 186 E CA -1.987 54.294 56.400 -0.200 0.000 0.891 186 E CB 1.023 30.698 29.700 -0.041 0.000 1.311 186 E HN 0.397 nan 8.360 nan 0.000 0.421 187 P HA -0.219 nan 4.420 nan 0.000 0.220 187 P C 0.888 178.103 177.300 -0.141 0.000 1.144 187 P CA 1.100 63.975 63.100 -0.374 0.000 0.800 187 P CB 0.610 32.015 31.700 -0.491 0.000 0.772 188 E N -0.755 119.375 120.200 -0.117 0.000 2.158 188 E HA -0.067 4.291 4.350 0.015 0.000 0.191 188 E C 1.847 178.447 176.600 0.000 0.000 0.982 188 E CA 0.420 56.791 56.400 -0.048 0.000 0.823 188 E CB -0.870 28.802 29.700 -0.047 0.000 0.766 188 E HN 0.130 nan 8.360 nan 0.000 0.468 189 L N -1.176 120.061 121.223 0.023 0.000 2.145 189 L HA 0.266 4.615 4.340 0.015 0.000 0.201 189 L C -0.186 176.806 176.870 0.204 0.000 1.075 189 L CA 1.207 56.100 54.840 0.089 0.000 0.773 189 L CB 0.227 42.334 42.059 0.080 0.000 0.936 189 L HN 0.059 nan 8.230 nan 0.000 0.451 190 F N 0.235 120.195 119.950 0.017 0.000 2.588 190 F HA 0.448 4.984 4.527 0.015 0.000 0.318 190 F C -2.099 173.765 175.800 0.107 0.000 1.155 190 F CA -2.013 56.032 58.000 0.073 0.000 0.967 190 F CB 1.338 40.389 39.000 0.087 0.000 1.236 190 F HN -0.160 nan 8.300 nan 0.000 0.455 191 P HA 0.097 nan 4.420 nan 0.000 0.234 191 P C 0.324 177.618 177.300 -0.009 0.000 1.167 191 P CA 0.663 63.673 63.100 -0.150 0.000 0.763 191 P CB 0.261 31.883 31.700 -0.130 0.000 0.835 192 G N 0.226 108.876 108.800 -0.252 0.000 2.420 192 G HA2 0.496 4.465 3.960 0.015 0.000 0.331 192 G HA3 0.496 4.465 3.960 0.015 0.000 0.331 192 G C -1.339 173.612 174.900 0.083 0.000 1.168 192 G CA -0.718 44.227 45.100 -0.258 0.000 0.936 192 G HN 0.190 nan 8.290 nan 0.000 0.479 193 L N 1.679 122.820 121.223 -0.136 0.000 2.331 193 L HA 0.513 4.862 4.340 0.015 0.000 0.278 193 L C -0.333 176.550 176.870 0.022 0.000 1.106 193 L CA -0.655 54.163 54.840 -0.036 0.000 0.824 193 L CB 0.502 42.386 42.059 -0.291 0.000 1.142 193 L HN 0.348 nan 8.230 nan 0.000 0.443 194 I N 5.925 126.567 120.570 0.120 0.000 2.287 194 I HA 0.127 4.305 4.170 0.015 0.000 0.290 194 I C -0.992 175.200 176.117 0.126 0.000 1.069 194 I CA -0.222 61.141 61.300 0.106 0.000 1.237 194 I CB 0.443 38.494 38.000 0.085 0.000 1.418 194 I HN 0.507 nan 8.210 nan 0.000 0.481 195 Y N 6.786 127.088 120.300 0.003 0.000 2.353 195 Y HA 0.420 4.981 4.550 0.017 0.000 0.340 195 Y C 0.108 176.018 175.900 0.016 0.000 0.972 195 Y CA -0.626 57.485 58.100 0.019 0.000 1.157 195 Y CB 0.682 39.127 38.460 -0.024 0.000 1.157 195 Y HN 0.411 nan 8.280 nan 0.000 0.495 196 R N 7.141 127.607 120.500 -0.058 0.000 2.280 196 R HA 0.258 4.606 4.340 0.015 0.000 0.326 196 R C -0.417 175.817 176.300 -0.110 0.000 1.080 196 R CA -0.475 55.615 56.100 -0.016 0.000 1.002 196 R CB 0.767 31.067 30.300 0.000 0.000 1.136 196 R HN 0.721 nan 8.270 nan 0.000 0.509 197 M N 2.842 122.437 119.600 -0.007 0.000 2.233 197 M HA 0.028 4.517 4.480 0.015 0.000 0.350 197 M C 0.739 176.949 176.300 -0.149 0.000 1.176 197 M CA 0.019 55.258 55.300 -0.103 0.000 1.150 197 M CB 1.237 33.852 32.600 0.025 0.000 1.530 197 M HN 0.361 nan 8.290 nan 0.000 0.459 198 V N 3.028 122.794 119.914 -0.246 0.000 2.331 198 V HA 0.020 4.149 4.120 0.015 0.000 0.242 198 V C 0.588 176.639 176.094 -0.071 0.000 1.034 198 V CA 1.359 63.582 62.300 -0.129 0.000 1.027 198 V CB -0.227 31.527 31.823 -0.115 0.000 0.667 198 V HN 0.820 nan 8.190 nan 0.000 0.457 199 K N 1.613 121.969 120.400 -0.075 0.000 2.579 199 K HA 0.372 4.700 4.320 0.015 0.000 0.250 199 K C -2.791 173.789 176.600 -0.033 0.000 0.952 199 K CA -1.665 54.599 56.287 -0.038 0.000 0.857 199 K CB 1.985 34.471 32.500 -0.024 0.000 1.123 199 K HN 0.156 nan 8.250 nan 0.000 0.433 200 P HA 0.064 nan 4.420 nan 0.000 0.274 200 P C -1.111 176.176 177.300 -0.021 0.000 1.237 200 P CA -0.453 62.638 63.100 -0.015 0.000 0.793 200 P CB 0.809 32.505 31.700 -0.007 0.000 0.977 201 K N 2.219 122.608 120.400 -0.018 0.000 2.166 201 K HA 0.220 4.549 4.320 0.015 0.000 0.273 201 K C -0.560 176.035 176.600 -0.008 0.000 1.095 201 K CA -0.083 56.194 56.287 -0.017 0.000 0.985 201 K CB -0.414 32.078 32.500 -0.013 0.000 1.172 201 K HN 0.329 nan 8.250 nan 0.000 0.401 202 I N 3.727 124.297 120.570 0.000 0.000 2.686 202 I HA 0.255 4.434 4.170 0.015 0.000 0.295 202 I C -0.436 175.703 176.117 0.038 0.000 1.114 202 I CA -1.010 60.299 61.300 0.015 0.000 1.038 202 I CB 2.009 40.021 38.000 0.020 0.000 1.238 202 I HN 0.105 nan 8.210 nan 0.000 0.420 203 V N 6.128 126.067 119.914 0.040 0.000 2.398 203 V HA 0.485 4.614 4.120 0.015 0.000 0.286 203 V C -0.271 175.868 176.094 0.075 0.000 1.026 203 V CA -0.545 61.790 62.300 0.060 0.000 0.868 203 V CB 1.850 33.694 31.823 0.036 0.000 0.982 203 V HN 0.391 nan 8.190 nan 0.000 0.443 204 L N 5.791 127.078 121.223 0.108 0.000 2.346 204 L HA 0.598 4.947 4.340 0.015 0.000 0.274 204 L C -0.716 176.193 176.870 0.066 0.000 1.007 204 L CA -0.472 54.421 54.840 0.087 0.000 0.818 204 L CB 1.653 43.750 42.059 0.063 0.000 1.284 204 L HN 0.336 nan 8.230 nan 0.000 0.424 205 L N 4.110 125.354 121.223 0.035 0.000 2.280 205 L HA 0.536 4.884 4.340 0.015 0.000 0.287 205 L C -0.438 176.240 176.870 -0.319 0.000 1.023 205 L CA -0.107 54.681 54.840 -0.087 0.000 0.819 205 L CB 1.109 43.225 42.059 0.094 0.000 1.212 205 L HN 0.405 nan 8.230 nan 0.000 0.420 206 I N 3.926 124.237 120.570 -0.433 0.000 2.354 206 I HA 0.396 4.574 4.170 0.015 0.000 0.292 206 I C -0.719 175.031 176.117 -0.613 0.000 0.989 206 I CA -0.382 60.693 61.300 -0.376 0.000 1.188 206 I CB 1.057 38.941 38.000 -0.193 0.000 1.342 206 I HN 0.284 nan 8.210 nan 0.000 0.457 207 F N 4.486 124.434 119.950 -0.002 0.000 2.480 207 F HA 0.316 4.851 4.527 0.013 0.000 0.329 207 F C 1.193 176.979 175.800 -0.024 0.000 1.091 207 F CA -0.725 57.264 58.000 -0.019 0.000 0.972 207 F CB 1.341 40.329 39.000 -0.019 0.000 1.150 207 F HN 0.121 nan 8.300 nan 0.000 0.467 208 V N 1.053 121.054 119.914 0.144 0.000 2.370 208 V HA -0.332 3.797 4.120 0.015 0.000 0.252 208 V C 2.126 178.281 176.094 0.102 0.000 1.068 208 V CA 2.502 64.861 62.300 0.097 0.000 1.061 208 V CB -0.941 30.943 31.823 0.101 0.000 0.656 208 V HN 0.928 nan 8.190 nan 0.000 0.455 209 S N -0.121 115.651 115.700 0.119 0.000 2.469 209 S HA 0.077 4.556 4.470 0.015 0.000 0.238 209 S C 1.712 176.338 174.600 0.044 0.000 0.998 209 S CA 1.095 59.339 58.200 0.073 0.000 0.957 209 S CB 0.061 63.288 63.200 0.045 0.000 0.764 209 S HN 1.343 nan 8.310 nan 0.000 0.514 210 G N 0.453 109.280 108.800 0.045 0.000 2.159 210 G HA2 -0.174 3.795 3.960 0.015 0.000 0.227 210 G HA3 -0.174 3.795 3.960 0.015 0.000 0.227 210 G C -0.131 174.767 174.900 -0.003 0.000 0.986 210 G CA -0.112 44.953 45.100 -0.058 0.000 0.651 210 G HN 0.458 nan 8.290 nan 0.000 0.523 211 K N 0.696 121.155 120.400 0.099 0.000 2.201 211 K HA 0.633 4.962 4.320 0.015 0.000 0.278 211 K C 0.108 176.880 176.600 0.287 0.000 1.027 211 K CA -0.408 55.955 56.287 0.127 0.000 0.909 211 K CB 1.625 34.159 32.500 0.057 0.000 1.062 211 K HN 0.206 nan 8.250 nan 0.000 0.465 212 I N 2.398 123.087 120.570 0.198 0.000 2.569 212 I HA 0.368 4.546 4.170 0.015 0.000 0.296 212 I C -0.158 176.071 176.117 0.186 0.000 1.028 212 I CA -1.122 60.302 61.300 0.207 0.000 1.082 212 I CB 1.782 39.886 38.000 0.173 0.000 1.264 212 I HN 0.126 nan 8.210 nan 0.000 0.429 213 V N 6.264 126.310 119.914 0.219 0.000 2.540 213 V HA 0.525 4.654 4.120 0.015 0.000 0.302 213 V C -0.465 175.700 176.094 0.118 0.000 1.035 213 V CA -0.534 61.871 62.300 0.176 0.000 0.873 213 V CB 2.354 34.339 31.823 0.269 0.000 0.992 213 V HN 0.436 nan 8.190 nan 0.000 0.428 214 L N 4.251 125.520 121.223 0.077 0.000 2.362 214 L HA 0.878 5.227 4.340 0.015 0.000 0.275 214 L C -0.040 176.854 176.870 0.038 0.000 0.998 214 L CA 0.089 54.967 54.840 0.062 0.000 0.820 214 L CB 2.117 44.211 42.059 0.060 0.000 1.270 214 L HN 0.716 nan 8.230 nan 0.000 0.415 215 T N 0.367 114.941 114.554 0.033 0.000 2.816 215 T HA 0.632 4.991 4.350 0.015 0.000 0.299 215 T C 0.365 175.068 174.700 0.006 0.000 1.230 215 T CA 0.169 62.278 62.100 0.016 0.000 1.007 215 T CB 1.594 70.475 68.868 0.023 0.000 1.289 215 T HN 1.014 nan 8.240 nan 0.000 0.508 216 G N 0.493 109.290 108.800 -0.005 0.000 2.159 216 G HA2 0.120 4.089 3.960 0.015 0.000 0.227 216 G HA3 0.120 4.089 3.960 0.015 0.000 0.227 216 G C 0.319 175.207 174.900 -0.019 0.000 0.986 216 G CA 0.214 45.308 45.100 -0.010 0.000 0.651 216 G HN 1.268 nan 8.290 nan 0.000 0.523 217 A N -0.217 122.587 122.820 -0.027 0.000 2.322 217 A HA 0.747 5.076 4.320 0.015 0.000 0.269 217 A C 1.207 178.766 177.584 -0.041 0.000 1.094 217 A CA 0.368 52.381 52.037 -0.040 0.000 0.807 217 A CB 0.566 19.529 19.000 -0.062 0.000 1.047 217 A HN 0.119 nan 8.150 nan 0.000 0.487 218 K N 0.001 120.376 120.400 -0.041 0.000 2.367 218 K HA 0.161 4.490 4.320 0.015 0.000 0.195 218 K C -0.212 176.367 176.600 -0.034 0.000 1.060 218 K CA 0.605 56.868 56.287 -0.039 0.000 1.022 218 K CB 0.635 33.114 32.500 -0.034 0.000 0.894 218 K HN 0.747 nan 8.250 nan 0.000 0.540 219 Q N -0.133 119.640 119.800 -0.045 0.000 2.331 219 Q HA 0.218 4.567 4.340 0.015 0.000 0.272 219 Q C 0.463 176.397 176.000 -0.110 0.000 1.062 219 Q CA -0.354 55.419 55.803 -0.048 0.000 0.806 219 Q CB 2.311 31.032 28.738 -0.029 0.000 1.312 219 Q HN 0.082 nan 8.270 nan 0.000 0.431 220 R N 0.885 121.298 120.500 -0.145 0.000 2.193 220 R HA -0.144 4.205 4.340 0.015 0.000 0.229 220 R C 0.351 176.320 176.300 -0.551 0.000 1.110 220 R CA 1.703 57.592 56.100 -0.353 0.000 0.988 220 R CB 0.110 30.229 30.300 -0.300 0.000 0.871 220 R HN 0.504 nan 8.270 nan 0.000 0.458 221 E N 1.413 121.484 120.200 -0.214 0.000 2.110 221 E HA -0.157 4.201 4.350 0.015 0.000 0.193 221 E C 1.666 178.228 176.600 -0.062 0.000 0.988 221 E CA 1.717 58.084 56.400 -0.055 0.000 0.804 221 E CB -0.003 29.717 29.700 0.034 0.000 0.745 221 E HN 0.580 nan 8.360 nan 0.000 0.458 222 E N 0.103 120.247 120.200 -0.094 0.000 2.106 222 E HA -0.144 4.215 4.350 0.015 0.000 0.192 222 E C 1.847 178.411 176.600 -0.059 0.000 0.984 222 E CA 0.627 56.995 56.400 -0.053 0.000 0.806 222 E CB -0.016 29.655 29.700 -0.049 0.000 0.750 222 E HN 0.221 nan 8.360 nan 0.000 0.458 223 I N 0.494 120.964 120.570 -0.167 0.000 2.252 223 I HA -0.225 3.953 4.170 0.015 0.000 0.245 223 I C 2.058 178.191 176.117 0.026 0.000 1.102 223 I CA 1.412 62.636 61.300 -0.127 0.000 1.385 223 I CB -0.807 37.037 38.000 -0.261 0.000 1.064 223 I HN 0.139 nan 8.210 nan 0.000 0.414 224 Y N 1.359 121.694 120.300 0.057 0.000 2.200 224 Y HA -0.162 4.399 4.550 0.017 0.000 0.290 224 Y C 2.777 178.735 175.900 0.097 0.000 1.137 224 Y CA 0.686 58.834 58.100 0.081 0.000 1.163 224 Y CB -1.225 37.265 38.460 0.050 0.000 0.988 224 Y HN 0.264 nan 8.280 nan 0.000 0.518 225 Q N -0.207 119.712 119.800 0.198 0.000 2.061 225 Q HA -0.189 4.160 4.340 0.015 0.000 0.204 225 Q C 2.602 178.658 176.000 0.094 0.000 0.984 225 Q CA 1.607 57.479 55.803 0.116 0.000 0.846 225 Q CB -0.441 28.337 28.738 0.067 0.000 0.902 225 Q HN 0.481 nan 8.270 nan 0.000 0.421 226 A N 0.662 123.537 122.820 0.092 0.000 1.892 226 A HA -0.242 4.087 4.320 0.015 0.000 0.218 226 A C 1.889 179.538 177.584 0.109 0.000 1.188 226 A CA 1.597 53.679 52.037 0.075 0.000 0.631 226 A CB -0.938 18.106 19.000 0.073 0.000 0.822 226 A HN 0.469 nan 8.150 nan 0.000 0.447 227 F N 0.761 120.730 119.950 0.031 0.000 2.171 227 F HA -0.102 4.431 4.527 0.010 0.000 0.300 227 F C 2.256 178.079 175.800 0.038 0.000 1.090 227 F CA 1.796 59.817 58.000 0.034 0.000 1.293 227 F CB -0.085 38.946 39.000 0.051 0.000 1.013 227 F HN 0.230 nan 8.300 nan 0.000 0.486 228 E N 0.390 120.584 120.200 -0.009 0.000 2.077 228 E HA -0.172 4.187 4.350 0.015 0.000 0.193 228 E C 2.440 178.981 176.600 -0.099 0.000 0.989 228 E CA 1.240 57.588 56.400 -0.085 0.000 0.800 228 E CB -0.904 28.802 29.700 0.010 0.000 0.746 228 E HN 0.439 nan 8.360 nan 0.000 0.452 229 A N 0.687 123.468 122.820 -0.065 0.000 1.969 229 A HA -0.125 4.204 4.320 0.015 0.000 0.218 229 A C 2.200 179.710 177.584 -0.124 0.000 1.169 229 A CA 0.972 52.967 52.037 -0.070 0.000 0.635 229 A CB -0.339 18.629 19.000 -0.053 0.000 0.810 229 A HN 0.183 nan 8.150 nan 0.000 0.445 230 I N -2.406 118.054 120.570 -0.182 0.000 2.584 230 I HA -0.038 4.141 4.170 0.015 0.000 0.255 230 I C 2.033 178.033 176.117 -0.196 0.000 1.145 230 I CA 0.572 61.720 61.300 -0.252 0.000 1.462 230 I CB -0.374 37.460 38.000 -0.276 0.000 1.102 230 I HN 0.449 nan 8.210 nan 0.000 0.433 231 Y N 2.166 122.219 120.300 -0.413 0.000 2.181 231 Y HA -0.216 4.340 4.550 0.009 0.000 0.284 231 Y C -0.692 175.136 175.900 -0.120 0.000 1.179 231 Y CA 1.923 59.825 58.100 -0.330 0.000 1.179 231 Y CB -1.741 36.447 38.460 -0.453 0.000 0.973 231 Y HN 0.215 nan 8.280 nan 0.000 0.519 232 P HA -0.184 nan 4.420 nan 0.000 0.215 232 P C 1.875 179.133 177.300 -0.069 0.000 1.153 232 P CA 2.098 65.159 63.100 -0.065 0.000 0.853 232 P CB -0.006 31.683 31.700 -0.018 0.000 0.788 233 V N -1.167 118.720 119.914 -0.044 0.000 2.515 233 V HA -0.179 3.950 4.120 0.015 0.000 0.250 233 V C 2.259 178.434 176.094 0.135 0.000 1.058 233 V CA 1.409 63.749 62.300 0.066 0.000 1.064 233 V CB -1.092 30.678 31.823 -0.088 0.000 0.675 233 V HN 0.032 nan 8.190 nan 0.000 0.461 234 L N 0.084 121.307 121.223 -0.000 0.000 2.072 234 L HA -0.062 4.286 4.340 0.015 0.000 0.205 234 L C 2.611 179.569 176.870 0.147 0.000 1.079 234 L CA 1.819 56.710 54.840 0.085 0.000 0.752 234 L CB -1.097 40.963 42.059 0.002 0.000 0.906 234 L HN 0.264 nan 8.230 nan 0.000 0.436 235 S N -0.984 114.622 115.700 -0.157 0.000 2.399 235 S HA -0.211 4.267 4.470 0.015 0.000 0.231 235 S C 1.880 176.304 174.600 -0.294 0.000 1.022 235 S CA 1.153 59.132 58.200 -0.368 0.000 0.983 235 S CB -0.163 62.748 63.200 -0.480 0.000 0.803 235 S HN 0.491 nan 8.310 nan 0.000 0.480 236 E N 0.419 120.501 120.200 -0.198 0.000 2.047 236 E HA -0.099 4.260 4.350 0.015 0.000 0.191 236 E C 0.245 176.593 176.600 -0.420 0.000 0.987 236 E CA 0.941 57.141 56.400 -0.333 0.000 0.799 236 E CB -0.071 29.389 29.700 -0.399 0.000 0.752 236 E HN 0.536 nan 8.360 nan 0.000 0.449 237 F N 1.190 121.132 119.950 -0.013 0.000 2.777 237 F HA 0.221 4.757 4.527 0.015 0.000 0.291 237 F C 0.810 176.632 175.800 0.037 0.000 1.187 237 F CA -0.229 57.782 58.000 0.019 0.000 1.406 237 F CB 0.010 39.039 39.000 0.049 0.000 0.982 237 F HN -0.128 nan 8.300 nan 0.000 0.509 238 R N 2.375 122.903 120.500 0.046 0.000 2.543 238 R HA 0.110 4.459 4.340 0.015 0.000 0.277 238 R C 0.520 176.829 176.300 0.015 0.000 1.074 238 R CA -0.456 55.639 56.100 -0.007 0.000 1.076 238 R CB 0.540 30.505 30.300 -0.559 0.000 0.993 238 R HN 0.244 nan 8.270 nan 0.000 0.459 239 K N 6.595 127.047 120.400 0.087 0.000 2.333 239 K HA 0.160 4.489 4.320 0.015 0.000 0.241 239 K C -0.392 176.222 176.600 0.024 0.000 1.193 239 K CA -0.246 56.076 56.287 0.060 0.000 1.142 239 K CB 0.317 32.870 32.500 0.088 0.000 1.731 239 K HN 0.455 nan 8.250 nan 0.000 0.344 240 M N 0.000 119.587 119.600 -0.021 0.000 2.572 240 M HA 0.000 4.489 4.480 0.015 0.000 0.227 240 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 240 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411