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 3iqe_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.688 174.700 -0.020 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 3 V N 2.335 122.230 119.914 -0.032 0.000 2.680 3 V HA 0.917 5.036 4.120 -0.001 0.000 0.309 3 V C 0.007 176.080 176.094 -0.034 0.000 1.052 3 V CA -0.584 61.686 62.300 -0.049 0.000 0.908 3 V CB 1.575 33.351 31.823 -0.078 0.000 1.001 3 V HN 0.565 nan 8.190 nan 0.000 0.431 4 A N 4.134 126.946 122.820 -0.014 0.000 2.305 4 A HA 0.755 5.074 4.320 -0.001 0.000 0.322 4 A C -0.273 177.296 177.584 -0.025 0.000 1.187 4 A CA -0.602 51.457 52.037 0.036 0.000 0.825 4 A CB 0.594 19.693 19.000 0.165 0.000 1.164 4 A HN 0.799 nan 8.150 nan 0.000 0.498 5 K N 0.875 121.227 120.400 -0.080 0.000 2.270 5 K HA 0.726 5.045 4.320 -0.001 0.000 0.255 5 K C -0.659 175.843 176.600 -0.163 0.000 0.936 5 K CA -0.387 55.834 56.287 -0.111 0.000 0.809 5 K CB 2.347 34.588 32.500 -0.431 0.000 1.131 5 K HN 0.842 nan 8.250 nan 0.000 0.427 6 A N 3.090 125.922 122.820 0.020 0.000 2.572 6 A HA 0.674 4.993 4.320 -0.001 0.000 0.295 6 A C -1.209 176.249 177.584 -0.209 0.000 1.072 6 A CA -0.775 50.986 52.037 -0.461 0.000 0.691 6 A CB 1.019 19.214 19.000 -1.341 0.000 1.291 6 A HN 0.674 nan 8.150 nan 0.000 0.404 7 I N 0.956 121.282 120.570 -0.408 0.000 2.441 7 I HA 0.473 4.642 4.170 -0.001 0.000 0.295 7 I C -1.302 174.528 176.117 -0.478 0.000 0.994 7 I CA -0.349 60.779 61.300 -0.288 0.000 1.144 7 I CB 1.620 39.502 38.000 -0.197 0.000 1.314 7 I HN 0.545 nan 8.210 nan 0.000 0.445 8 F N 6.114 125.952 119.950 -0.186 0.000 2.443 8 F HA 0.570 5.096 4.527 -0.001 0.000 0.335 8 F C 0.078 175.807 175.800 -0.118 0.000 1.104 8 F CA -0.556 57.342 58.000 -0.170 0.000 1.013 8 F CB 1.359 40.204 39.000 -0.257 0.000 1.136 8 F HN 0.126 nan 8.300 nan 0.000 0.470 9 I N 3.438 124.045 120.570 0.061 0.000 2.436 9 I HA 0.372 4.541 4.170 -0.001 0.000 0.289 9 I C -0.843 175.215 176.117 -0.098 0.000 1.010 9 I CA -0.774 60.540 61.300 0.023 0.000 1.098 9 I CB 1.806 39.881 38.000 0.126 0.000 1.266 9 I HN 0.491 nan 8.210 nan 0.000 0.434 10 K N 5.862 126.206 120.400 -0.093 0.000 2.483 10 K HA 0.585 4.904 4.320 -0.001 0.000 0.256 10 K C -1.571 174.962 176.600 -0.112 0.000 0.961 10 K CA -0.475 55.722 56.287 -0.150 0.000 0.873 10 K CB 1.802 34.248 32.500 -0.091 0.000 1.107 10 K HN 0.534 nan 8.250 nan 0.000 0.432 11 C N 2.524 121.726 119.300 -0.163 0.000 2.346 11 C HA 0.800 5.259 4.460 -0.001 0.000 0.326 11 C C 0.687 175.662 174.990 -0.024 0.000 1.224 11 C CA -0.533 58.466 59.018 -0.033 0.000 1.408 11 C CB 0.198 27.993 27.740 0.092 0.000 2.089 11 C HN 1.112 nan 8.230 nan 0.000 0.456 12 G N 4.005 112.806 108.800 0.002 0.000 2.760 12 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.246 12 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.246 12 G C -1.133 173.766 174.900 -0.001 0.000 1.359 12 G CA -0.419 44.690 45.100 0.014 0.000 0.861 12 G HN 0.878 nan 8.290 nan 0.000 0.541 13 N N -1.308 117.402 118.700 0.017 0.000 2.225 13 N HA 0.792 5.531 4.740 -0.001 0.000 0.298 13 N C -1.084 174.455 175.510 0.048 0.000 1.076 13 N CA -0.683 52.380 53.050 0.023 0.000 0.792 13 N CB 1.637 40.142 38.487 0.030 0.000 1.498 13 N HN 0.717 nan 8.380 nan 0.000 0.474 14 L N 0.968 122.224 121.223 0.056 0.000 2.376 14 L HA 0.619 4.958 4.340 -0.001 0.000 0.258 14 L C 1.471 178.408 176.870 0.110 0.000 1.013 14 L CA -0.409 54.486 54.840 0.092 0.000 0.822 14 L CB 1.753 43.864 42.059 0.088 0.000 1.388 14 L HN 0.754 nan 8.230 nan 0.000 0.413 15 G N 0.013 108.903 108.800 0.151 0.000 2.440 15 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 15 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 15 G C 0.933 175.987 174.900 0.256 0.000 1.154 15 G CA 1.471 46.691 45.100 0.199 0.000 0.767 15 G HN 0.651 nan 8.290 nan 0.000 0.552 16 T N 1.112 115.821 114.554 0.259 0.000 2.904 16 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 16 T C 2.857 177.589 174.700 0.053 0.000 1.059 16 T CA 1.741 63.984 62.100 0.238 0.000 1.137 16 T CB -0.236 68.791 68.868 0.265 0.000 0.879 16 T HN 0.527 nan 8.240 nan 0.000 0.467 17 S N 1.166 116.897 115.700 0.051 0.000 2.414 17 S HA 0.070 4.539 4.470 -0.001 0.000 0.227 17 S C 2.108 176.668 174.600 -0.067 0.000 1.022 17 S CA 0.468 58.663 58.200 -0.009 0.000 0.958 17 S CB -0.516 62.675 63.200 -0.015 0.000 0.797 17 S HN 0.391 nan 8.310 nan 0.000 0.493 18 M N 0.201 119.778 119.600 -0.038 0.000 2.159 18 M HA 0.092 4.571 4.480 -0.001 0.000 0.263 18 M C 1.614 177.838 176.300 -0.126 0.000 1.063 18 M CA 1.462 56.727 55.300 -0.058 0.000 1.110 18 M CB -0.113 32.488 32.600 0.002 0.000 1.374 18 M HN 0.275 nan 8.290 nan 0.000 0.411 19 M N -0.433 119.058 119.600 -0.181 0.000 2.382 19 M HA 0.082 4.562 4.480 -0.001 0.000 0.247 19 M C 1.845 177.906 176.300 -0.398 0.000 1.104 19 M CA 0.344 55.460 55.300 -0.308 0.000 1.030 19 M CB -0.244 32.072 32.600 -0.473 0.000 1.424 19 M HN 0.505 nan 8.290 nan 0.000 0.486 20 M N 0.357 119.740 119.600 -0.361 0.000 2.149 20 M HA -0.185 4.295 4.480 -0.001 0.000 0.261 20 M C 1.284 177.222 176.300 -0.603 0.000 1.064 20 M CA 2.108 57.186 55.300 -0.370 0.000 1.102 20 M CB -1.047 31.439 32.600 -0.189 0.000 1.369 20 M HN 0.107 nan 8.290 nan 0.000 0.408 21 D N 0.921 120.803 120.400 -0.863 0.000 2.123 21 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 21 D C 1.963 177.955 176.300 -0.512 0.000 0.976 21 D CA 1.385 54.684 54.000 -1.169 0.000 0.831 21 D CB -0.593 39.341 40.800 -1.443 0.000 0.974 21 D HN 0.519 nan 8.370 nan 0.000 0.469 22 M N 0.192 119.579 119.600 -0.355 0.000 2.296 22 M HA 0.022 4.501 4.480 -0.001 0.000 0.265 22 M C 2.373 178.600 176.300 -0.122 0.000 1.064 22 M CA 0.665 55.856 55.300 -0.182 0.000 1.109 22 M CB -0.122 32.382 32.600 -0.160 0.000 1.396 22 M HN -0.026 nan 8.290 nan 0.000 0.430 23 L N -0.013 121.103 121.223 -0.178 0.000 2.265 23 L HA -0.162 4.177 4.340 -0.001 0.000 0.215 23 L C 1.878 178.784 176.870 0.061 0.000 1.117 23 L CA 0.807 55.594 54.840 -0.088 0.000 0.782 23 L CB -0.426 41.538 42.059 -0.159 0.000 0.914 23 L HN 0.373 nan 8.230 nan 0.000 0.441 24 L N -1.271 119.969 121.223 0.028 0.000 2.567 24 L HA 0.099 4.438 4.340 -0.001 0.000 0.225 24 L C 0.174 177.032 176.870 -0.021 0.000 1.119 24 L CA 0.204 55.102 54.840 0.096 0.000 0.871 24 L CB 0.072 42.215 42.059 0.141 0.000 1.036 24 L HN 0.095 nan 8.230 nan 0.000 0.459 25 D N 0.063 120.489 120.400 0.043 0.000 3.285 25 D HA -0.029 4.611 4.640 -0.001 0.000 0.273 25 D C 1.290 177.613 176.300 0.038 0.000 1.295 25 D CA 0.015 54.018 54.000 0.005 0.000 0.762 25 D CB 0.517 41.308 40.800 -0.015 0.000 1.379 25 D HN 0.139 nan 8.370 nan 0.000 0.612 26 E N 0.597 120.850 120.200 0.089 0.000 2.267 26 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 26 E C 0.702 177.322 176.600 0.033 0.000 0.998 26 E CA 0.807 57.241 56.400 0.057 0.000 0.830 26 E CB 0.088 29.834 29.700 0.076 0.000 0.751 26 E HN 0.397 nan 8.360 nan 0.000 0.491 27 R N -0.512 120.008 120.500 0.033 0.000 2.535 27 R HA 0.395 4.735 4.340 -0.001 0.000 0.323 27 R C 0.504 176.804 176.300 0.000 0.000 0.979 27 R CA 0.366 56.475 56.100 0.015 0.000 1.120 27 R CB 0.856 31.166 30.300 0.018 0.000 1.306 27 R HN 0.207 nan 8.270 nan 0.000 0.540 28 A N 2.329 125.145 122.820 -0.007 0.000 2.847 28 A HA -0.201 4.118 4.320 -0.001 0.000 0.263 28 A C 0.596 178.161 177.584 -0.032 0.000 1.391 28 A CA 1.577 53.598 52.037 -0.026 0.000 0.866 28 A CB -1.749 17.237 19.000 -0.023 0.000 1.057 28 A HN 0.588 nan 8.150 nan 0.000 0.673 29 D N -1.318 119.068 120.400 -0.023 0.000 2.440 29 D HA 0.184 4.823 4.640 -0.001 0.000 0.216 29 D C 0.425 176.706 176.300 -0.031 0.000 1.150 29 D CA -0.180 53.806 54.000 -0.022 0.000 0.832 29 D CB -0.134 40.663 40.800 -0.006 0.000 0.992 29 D HN 0.611 nan 8.370 nan 0.000 0.502 30 R N 0.827 121.293 120.500 -0.058 0.000 2.389 30 R HA 0.238 4.577 4.340 -0.001 0.000 0.295 30 R C 0.501 176.748 176.300 -0.089 0.000 1.075 30 R CA 0.037 56.090 56.100 -0.079 0.000 1.005 30 R CB 0.942 31.159 30.300 -0.138 0.000 0.987 30 R HN 0.189 nan 8.270 nan 0.000 0.452 31 E N 1.133 121.293 120.200 -0.066 0.000 2.474 31 E HA -0.070 4.279 4.350 -0.001 0.000 0.195 31 E C 0.064 176.621 176.600 -0.072 0.000 1.039 31 E CA 0.253 56.615 56.400 -0.063 0.000 0.881 31 E CB 0.372 30.049 29.700 -0.039 0.000 0.970 31 E HN 0.586 nan 8.360 nan 0.000 0.486 32 D N 0.864 121.216 120.400 -0.080 0.000 2.395 32 D HA 0.003 4.642 4.640 -0.001 0.000 0.213 32 D C 0.478 176.719 176.300 -0.099 0.000 1.110 32 D CA -0.136 53.824 54.000 -0.066 0.000 0.835 32 D CB 0.353 41.135 40.800 -0.030 0.000 0.965 32 D HN 0.059 nan 8.370 nan 0.000 0.505 33 V N -3.207 116.594 119.914 -0.188 0.000 3.049 33 V HA 0.753 4.873 4.120 -0.001 0.000 0.309 33 V C -1.469 174.354 176.094 -0.452 0.000 1.148 33 V CA -0.954 61.145 62.300 -0.334 0.000 0.990 33 V CB 2.537 34.054 31.823 -0.510 0.000 1.039 33 V HN 0.040 nan 8.190 nan 0.000 0.430 34 E N 2.161 122.064 120.200 -0.494 0.000 2.287 34 E HA 0.611 4.960 4.350 -0.001 0.000 0.274 34 E C -2.043 174.514 176.600 -0.073 0.000 0.896 34 E CA -0.535 55.700 56.400 -0.274 0.000 0.788 34 E CB 1.936 31.642 29.700 0.009 0.000 1.244 34 E HN 0.726 nan 8.360 nan 0.000 0.408 35 F N 2.315 122.342 119.950 0.128 0.000 2.579 35 F HA 0.663 5.189 4.527 -0.001 0.000 0.324 35 F C 0.506 176.253 175.800 -0.089 0.000 1.058 35 F CA -1.344 56.717 58.000 0.103 0.000 0.944 35 F CB 1.647 40.739 39.000 0.153 0.000 1.245 35 F HN 0.137 nan 8.300 nan 0.000 0.477 36 R N 1.096 121.621 120.500 0.040 0.000 2.740 36 R HA 0.765 5.105 4.340 -0.001 0.000 0.282 36 R C -1.544 174.763 176.300 0.012 0.000 0.969 36 R CA -1.034 54.976 56.100 -0.150 0.000 0.918 36 R CB 2.335 32.348 30.300 -0.478 0.000 1.175 36 R HN 0.431 nan 8.270 nan 0.000 0.464 37 V N 1.979 121.879 119.914 -0.024 0.000 2.638 37 V HA 0.582 4.702 4.120 -0.001 0.000 0.306 37 V C -0.331 175.743 176.094 -0.034 0.000 1.052 37 V CA -0.867 61.436 62.300 0.005 0.000 0.885 37 V CB 2.150 33.952 31.823 -0.034 0.000 0.999 37 V HN 0.632 nan 8.190 nan 0.000 0.424 38 V N 1.199 121.100 119.914 -0.021 0.000 3.049 38 V HA 1.153 5.273 4.120 -0.001 0.000 0.309 38 V C -0.116 175.971 176.094 -0.012 0.000 1.148 38 V CA 0.055 62.340 62.300 -0.025 0.000 0.990 38 V CB 1.675 33.480 31.823 -0.030 0.000 1.039 38 V HN 1.366 nan 8.190 nan 0.000 0.430 39 G N 0.978 109.772 108.800 -0.010 0.000 2.430 39 G HA2 0.573 4.532 3.960 -0.001 0.000 0.300 39 G HA3 0.573 4.532 3.960 -0.001 0.000 0.300 39 G C -0.216 174.686 174.900 0.003 0.000 1.330 39 G CA 0.202 45.301 45.100 -0.002 0.000 0.813 39 G HN 1.767 nan 8.290 nan 0.000 0.487 40 T N -2.352 112.208 114.554 0.010 0.000 3.331 40 T HA 0.558 4.907 4.350 -0.001 0.000 0.282 40 T C 0.964 175.669 174.700 0.009 0.000 1.010 40 T CA 1.058 63.166 62.100 0.014 0.000 0.928 40 T CB -0.039 68.846 68.868 0.028 0.000 1.154 40 T HN 2.174 nan 8.240 nan 0.000 0.516 41 S N 1.256 116.956 115.700 -0.001 0.000 3.949 41 S HA -0.307 4.162 4.470 -0.001 0.000 0.626 41 S C 1.488 176.090 174.600 0.002 0.000 2.168 41 S CA 2.225 60.423 58.200 -0.003 0.000 4.124 41 S CB -1.455 61.744 63.200 -0.001 0.000 0.220 41 S HN 1.568 nan 8.310 nan 0.000 0.750 42 V N 0.799 120.717 119.914 0.007 0.000 3.217 42 V HA 0.312 4.431 4.120 -0.001 0.000 0.264 42 V C 0.813 176.921 176.094 0.023 0.000 1.135 42 V CA 1.460 63.768 62.300 0.013 0.000 1.142 42 V CB -0.582 31.249 31.823 0.012 0.000 0.754 42 V HN 0.491 nan 8.190 nan 0.000 0.484 43 K N 2.583 122.997 120.400 0.024 0.000 2.322 43 K HA 0.411 4.730 4.320 -0.001 0.000 0.283 43 K C 0.163 176.791 176.600 0.047 0.000 1.042 43 K CA 0.200 56.507 56.287 0.033 0.000 0.958 43 K CB 1.192 33.709 32.500 0.028 0.000 0.984 43 K HN 0.684 nan 8.250 nan 0.000 0.473 44 M N -0.415 119.219 119.600 0.057 0.000 2.848 44 M HA 0.119 4.598 4.480 -0.001 0.000 0.420 44 M C -0.223 176.119 176.300 0.071 0.000 1.304 44 M CA -0.748 54.602 55.300 0.083 0.000 0.844 44 M CB 0.420 33.081 32.600 0.100 0.000 1.451 44 M HN 0.324 nan 8.290 nan 0.000 0.511 45 D N 0.857 121.288 120.400 0.051 0.000 2.368 45 D HA 0.146 4.785 4.640 -0.001 0.000 0.240 45 D C -2.040 174.282 176.300 0.036 0.000 1.169 45 D CA -0.970 53.053 54.000 0.038 0.000 0.906 45 D CB 0.763 41.581 40.800 0.029 0.000 1.187 45 D HN -0.038 nan 8.370 nan 0.000 0.435 46 P HA -0.187 nan 4.420 nan 0.000 0.215 46 P C 1.062 178.374 177.300 0.019 0.000 1.157 46 P CA 1.623 64.732 63.100 0.016 0.000 0.874 46 P CB 0.132 31.836 31.700 0.007 0.000 0.790 47 E N -1.080 119.132 120.200 0.019 0.000 2.058 47 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 47 E C 2.139 178.754 176.600 0.025 0.000 0.997 47 E CA 1.478 57.889 56.400 0.019 0.000 0.801 47 E CB -1.302 28.407 29.700 0.016 0.000 0.746 47 E HN 0.248 nan 8.360 nan 0.000 0.450 48 C N -0.095 119.224 119.300 0.031 0.000 2.446 48 C HA -0.053 4.407 4.460 -0.001 0.000 0.277 48 C C 2.701 177.723 174.990 0.054 0.000 1.275 48 C CA 0.332 59.373 59.018 0.039 0.000 1.727 48 C CB -0.636 27.128 27.740 0.040 0.000 2.010 48 C HN 0.256 nan 8.230 nan 0.000 0.486 49 V N 0.903 120.857 119.914 0.066 0.000 2.343 49 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 49 V C 2.470 178.602 176.094 0.063 0.000 1.051 49 V CA 2.298 64.655 62.300 0.095 0.000 1.036 49 V CB -0.791 31.087 31.823 0.091 0.000 0.654 49 V HN 0.635 nan 8.190 nan 0.000 0.451 50 E N 0.454 120.675 120.200 0.035 0.000 2.085 50 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 50 E C 2.214 178.832 176.600 0.031 0.000 0.994 50 E CA 1.514 57.928 56.400 0.024 0.000 0.801 50 E CB -0.249 29.460 29.700 0.015 0.000 0.743 50 E HN 0.559 nan 8.360 nan 0.000 0.453 51 A N 1.120 123.959 122.820 0.032 0.000 1.933 51 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 51 A C 2.385 179.989 177.584 0.034 0.000 1.175 51 A CA 1.819 53.873 52.037 0.029 0.000 0.628 51 A CB -0.750 18.265 19.000 0.025 0.000 0.814 51 A HN 0.440 nan 8.150 nan 0.000 0.444 52 A N -0.560 122.290 122.820 0.050 0.000 1.877 52 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 52 A C 2.202 179.823 177.584 0.061 0.000 1.186 52 A CA 1.833 53.906 52.037 0.060 0.000 0.620 52 A CB -0.936 18.122 19.000 0.097 0.000 0.822 52 A HN 0.423 nan 8.150 nan 0.000 0.443 53 V N 0.089 120.046 119.914 0.071 0.000 2.515 53 V HA -0.233 3.886 4.120 -0.001 0.000 0.250 53 V C 2.348 178.467 176.094 0.042 0.000 1.058 53 V CA 2.087 64.424 62.300 0.062 0.000 1.064 53 V CB -0.859 30.994 31.823 0.049 0.000 0.675 53 V HN 0.611 nan 8.190 nan 0.000 0.461 54 E N -0.187 120.034 120.200 0.035 0.000 2.031 54 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 54 E C 2.310 178.924 176.600 0.022 0.000 0.994 54 E CA 1.631 58.049 56.400 0.030 0.000 0.800 54 E CB -0.234 29.481 29.700 0.025 0.000 0.752 54 E HN 0.501 nan 8.360 nan 0.000 0.447 55 M N 0.410 120.020 119.600 0.016 0.000 2.073 55 M HA -0.255 4.224 4.480 -0.001 0.000 0.258 55 M C 2.562 178.856 176.300 -0.010 0.000 1.070 55 M CA 1.706 57.007 55.300 0.002 0.000 1.103 55 M CB -0.462 32.137 32.600 -0.002 0.000 1.321 55 M HN 0.164 nan 8.290 nan 0.000 0.405 56 A N 0.465 123.280 122.820 -0.008 0.000 1.865 56 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 56 A C 2.080 179.641 177.584 -0.039 0.000 1.191 56 A CA 1.569 53.585 52.037 -0.035 0.000 0.623 56 A CB -1.043 17.945 19.000 -0.021 0.000 0.826 56 A HN 0.483 nan 8.150 nan 0.000 0.444 57 L N -0.675 120.549 121.223 0.001 0.000 2.131 57 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 57 L C 2.126 179.025 176.870 0.047 0.000 1.092 57 L CA 1.235 56.098 54.840 0.039 0.000 0.759 57 L CB -0.660 41.450 42.059 0.084 0.000 0.903 57 L HN 0.327 nan 8.230 nan 0.000 0.435 58 D N 0.299 120.716 120.400 0.029 0.000 2.078 58 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 58 D C 2.215 178.530 176.300 0.024 0.000 0.990 58 D CA 1.186 55.203 54.000 0.028 0.000 0.827 58 D CB -0.054 40.755 40.800 0.016 0.000 0.975 58 D HN 0.090 nan 8.370 nan 0.000 0.451 59 I N 1.285 121.853 120.570 -0.003 0.000 2.264 59 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 59 I C 2.400 178.541 176.117 0.040 0.000 1.111 59 I CA 0.750 62.042 61.300 -0.012 0.000 1.382 59 I CB -1.489 36.459 38.000 -0.087 0.000 1.060 59 I HN -0.107 nan 8.210 nan 0.000 0.418 60 A N -0.118 122.704 122.820 0.004 0.000 2.070 60 A HA -0.183 4.136 4.320 -0.001 0.000 0.220 60 A C 2.265 179.912 177.584 0.105 0.000 1.159 60 A CA 1.193 53.215 52.037 -0.025 0.000 0.656 60 A CB -0.461 18.349 19.000 -0.316 0.000 0.800 60 A HN 0.383 nan 8.150 nan 0.000 0.453 61 E N 0.120 120.390 120.200 0.117 0.000 2.072 61 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 61 E C 0.953 177.617 176.600 0.106 0.000 0.985 61 E CA 1.364 57.840 56.400 0.127 0.000 0.801 61 E CB -0.104 29.652 29.700 0.092 0.000 0.750 61 E HN 0.569 nan 8.360 nan 0.000 0.452 62 D N -0.893 119.569 120.400 0.103 0.000 2.271 62 D HA -0.050 4.589 4.640 -0.001 0.000 0.206 62 D C 1.510 177.890 176.300 0.134 0.000 0.967 62 D CA 0.230 54.289 54.000 0.099 0.000 0.867 62 D CB -0.149 40.704 40.800 0.089 0.000 0.960 62 D HN 0.107 nan 8.370 nan 0.000 0.509 63 F N 1.531 121.471 119.950 -0.017 0.000 2.387 63 F HA 0.083 4.609 4.527 -0.001 0.000 0.294 63 F C 0.255 176.038 175.800 -0.029 0.000 1.093 63 F CA 0.582 58.561 58.000 -0.035 0.000 1.420 63 F CB 0.261 39.223 39.000 -0.064 0.000 1.086 63 F HN -0.211 nan 8.300 nan 0.000 0.531 64 E N 1.420 121.604 120.200 -0.027 0.000 2.240 64 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 64 E C -2.314 174.173 176.600 -0.188 0.000 1.385 64 E CA 0.026 56.401 56.400 -0.042 0.000 0.686 64 E CB -1.517 28.148 29.700 -0.057 0.000 1.125 64 E HN 0.260 nan 8.360 nan 0.000 0.359 65 P HA -0.008 nan 4.420 nan 0.000 0.271 65 P C 0.239 177.522 177.300 -0.029 0.000 1.218 65 P CA -0.025 62.969 63.100 -0.177 0.000 0.780 65 P CB 0.761 32.344 31.700 -0.195 0.000 0.901 66 D N 1.216 121.590 120.400 -0.044 0.000 2.183 66 D HA 0.010 4.649 4.640 -0.001 0.000 0.203 66 D C 0.736 177.201 176.300 0.275 0.000 0.969 66 D CA 1.559 55.633 54.000 0.122 0.000 0.842 66 D CB 0.027 40.924 40.800 0.162 0.000 0.957 66 D HN 0.495 nan 8.370 nan 0.000 0.484 67 F N -1.138 118.841 119.950 0.049 0.000 2.686 67 F HA 0.559 5.085 4.527 -0.001 0.000 0.311 67 F C -1.608 174.147 175.800 -0.074 0.000 1.128 67 F CA -1.363 56.657 58.000 0.033 0.000 0.946 67 F CB 1.128 40.156 39.000 0.046 0.000 1.336 67 F HN -0.390 nan 8.300 nan 0.000 0.457 68 I N 2.453 123.106 120.570 0.139 0.000 2.545 68 I HA 0.610 4.780 4.170 -0.001 0.000 0.292 68 I C -1.203 174.960 176.117 0.077 0.000 1.040 68 I CA -1.326 59.944 61.300 -0.050 0.000 1.068 68 I CB 2.224 40.211 38.000 -0.021 0.000 1.251 68 I HN 0.502 nan 8.210 nan 0.000 0.424 69 V N 5.670 125.525 119.914 -0.099 0.000 2.495 69 V HA 0.321 4.440 4.120 -0.001 0.000 0.298 69 V C -1.095 175.077 176.094 0.130 0.000 1.031 69 V CA -0.779 61.561 62.300 0.067 0.000 0.871 69 V CB 1.845 33.665 31.823 -0.006 0.000 0.988 69 V HN 0.525 nan 8.190 nan 0.000 0.432 70 Y N 2.834 123.194 120.300 0.100 0.000 2.331 70 Y HA 0.757 5.307 4.550 -0.001 0.000 0.338 70 Y C 0.353 176.329 175.900 0.127 0.000 0.992 70 Y CA -0.367 57.791 58.100 0.096 0.000 1.121 70 Y CB 1.802 40.309 38.460 0.078 0.000 1.184 70 Y HN 0.722 nan 8.280 nan 0.000 0.469 71 G N 2.894 111.419 108.800 -0.459 0.000 2.683 71 G HA2 0.618 4.577 3.960 -0.001 0.000 0.299 71 G HA3 0.618 4.577 3.960 -0.001 0.000 0.299 71 G C -0.960 173.694 174.900 -0.410 0.000 1.432 71 G CA -0.365 44.591 45.100 -0.239 0.000 0.978 71 G HN 1.101 nan 8.290 nan 0.000 0.513 72 G N 1.637 110.331 108.800 -0.177 0.000 2.356 72 G HA2 0.611 4.570 3.960 -0.001 0.000 0.294 72 G HA3 0.611 4.570 3.960 -0.001 0.000 0.294 72 G C -3.426 171.514 174.900 0.065 0.000 1.423 72 G CA -0.831 44.220 45.100 -0.082 0.000 0.806 72 G HN 0.515 nan 8.290 nan 0.000 0.527 73 P HA 0.123 nan 4.420 nan 0.000 0.266 73 P C 0.213 177.581 177.300 0.113 0.000 1.193 73 P CA 0.240 63.397 63.100 0.094 0.000 0.770 73 P CB 0.360 32.111 31.700 0.085 0.000 0.836 74 N N 3.150 121.906 118.700 0.093 0.000 2.620 74 N HA -0.169 4.570 4.740 -0.001 0.000 0.293 74 N C -1.681 173.876 175.510 0.078 0.000 1.178 74 N CA 0.075 53.168 53.050 0.071 0.000 0.750 74 N CB -0.668 37.849 38.487 0.051 0.000 0.949 74 N HN 0.262 nan 8.380 nan 0.000 0.555 75 P HA -0.101 nan 4.420 nan 0.000 0.222 75 P C 0.786 178.093 177.300 0.011 0.000 1.142 75 P CA 1.882 65.020 63.100 0.064 0.000 0.788 75 P CB 0.108 31.837 31.700 0.048 0.000 0.767 76 A N -1.357 121.463 122.820 0.001 0.000 2.178 76 A HA 0.417 4.736 4.320 -0.001 0.000 0.211 76 A C 1.285 178.857 177.584 -0.020 0.000 1.157 76 A CA 0.355 52.380 52.037 -0.019 0.000 0.780 76 A CB -0.739 18.244 19.000 -0.028 0.000 0.828 76 A HN 0.221 nan 8.150 nan 0.000 0.476 77 A N 0.334 123.150 122.820 -0.007 0.000 2.327 77 A HA 0.505 4.825 4.320 -0.001 0.000 0.255 77 A C -1.091 176.487 177.584 -0.010 0.000 1.099 77 A CA -0.882 51.147 52.037 -0.012 0.000 0.801 77 A CB -0.107 18.896 19.000 0.004 0.000 1.062 77 A HN 0.141 nan 8.150 nan 0.000 0.496 78 P HA -0.124 nan 4.420 nan 0.000 0.214 78 P C 1.722 179.017 177.300 -0.009 0.000 1.163 78 P CA 2.086 65.178 63.100 -0.013 0.000 0.883 78 P CB -0.041 31.653 31.700 -0.009 0.000 0.788 79 G N 0.377 109.182 108.800 0.010 0.000 2.511 79 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 79 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 79 G C -0.756 174.138 174.900 -0.009 0.000 1.218 79 G CA 1.273 46.385 45.100 0.020 0.000 0.788 79 G HN 0.249 nan 8.290 nan 0.000 0.560 80 P HA -0.035 nan 4.420 nan 0.000 0.216 80 P C 2.272 179.477 177.300 -0.158 0.000 1.150 80 P CA 1.588 64.646 63.100 -0.069 0.000 0.837 80 P CB -0.125 31.628 31.700 0.088 0.000 0.786 81 S N -0.326 115.328 115.700 -0.077 0.000 2.387 81 S HA -0.216 4.254 4.470 -0.001 0.000 0.230 81 S C 1.900 176.448 174.600 -0.087 0.000 1.035 81 S CA 1.753 59.909 58.200 -0.073 0.000 1.014 81 S CB -0.590 62.584 63.200 -0.043 0.000 0.836 81 S HN 0.163 nan 8.310 nan 0.000 0.466 82 K N 1.948 122.297 120.400 -0.084 0.000 2.103 82 K HA 0.151 4.470 4.320 -0.001 0.000 0.204 82 K C 1.984 178.515 176.600 -0.114 0.000 1.052 82 K CA 1.239 57.483 56.287 -0.073 0.000 0.945 82 K CB -0.629 31.844 32.500 -0.045 0.000 0.722 82 K HN 0.208 nan 8.250 nan 0.000 0.443 83 A N 1.009 123.700 122.820 -0.214 0.000 1.902 83 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 83 A C 2.130 179.559 177.584 -0.257 0.000 1.181 83 A CA 1.604 53.442 52.037 -0.332 0.000 0.623 83 A CB -0.475 17.986 19.000 -0.898 0.000 0.818 83 A HN 0.338 nan 8.150 nan 0.000 0.443 84 R N -0.989 119.372 120.500 -0.230 0.000 2.081 84 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 84 R C 2.277 178.542 176.300 -0.059 0.000 1.131 84 R CA 1.548 57.576 56.100 -0.120 0.000 0.960 84 R CB -0.241 30.008 30.300 -0.085 0.000 0.856 84 R HN 0.590 nan 8.270 nan 0.000 0.436 85 E N 0.822 120.987 120.200 -0.057 0.000 2.047 85 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 85 E C 1.921 178.510 176.600 -0.017 0.000 0.987 85 E CA 1.458 57.841 56.400 -0.029 0.000 0.799 85 E CB -0.015 29.669 29.700 -0.028 0.000 0.752 85 E HN 0.188 nan 8.360 nan 0.000 0.449 86 M N -0.380 119.205 119.600 -0.025 0.000 2.086 86 M HA -0.127 4.352 4.480 -0.001 0.000 0.261 86 M C 2.215 178.528 176.300 0.021 0.000 1.067 86 M CA 1.287 56.585 55.300 -0.003 0.000 1.116 86 M CB -0.282 32.314 32.600 -0.006 0.000 1.348 86 M HN 0.137 nan 8.290 nan 0.000 0.407 87 L N -0.350 120.882 121.223 0.015 0.000 2.056 87 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 87 L C 2.839 179.745 176.870 0.061 0.000 1.078 87 L CA 1.027 55.901 54.840 0.057 0.000 0.749 87 L CB -0.912 41.179 42.059 0.054 0.000 0.901 87 L HN 0.293 nan 8.230 nan 0.000 0.433 88 A N -0.269 122.571 122.820 0.033 0.000 1.972 88 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 88 A C 1.795 179.393 177.584 0.023 0.000 1.169 88 A CA 1.854 53.910 52.037 0.031 0.000 0.635 88 A CB -0.401 18.611 19.000 0.019 0.000 0.810 88 A HN 0.339 nan 8.150 nan 0.000 0.446 89 D N -0.029 120.382 120.400 0.018 0.000 2.347 89 D HA 0.024 4.663 4.640 -0.001 0.000 0.213 89 D C 1.330 177.636 176.300 0.010 0.000 0.985 89 D CA 0.867 54.873 54.000 0.010 0.000 0.879 89 D CB -0.120 40.684 40.800 0.006 0.000 0.919 89 D HN 0.524 nan 8.370 nan 0.000 0.526 90 S N 0.420 116.140 115.700 0.032 0.000 2.624 90 S HA 0.059 4.529 4.470 -0.001 0.000 0.263 90 S C 1.228 175.801 174.600 -0.045 0.000 1.287 90 S CA -0.510 57.709 58.200 0.032 0.000 0.990 90 S CB 1.313 64.606 63.200 0.156 0.000 0.950 90 S HN 0.231 nan 8.310 nan 0.000 0.561 91 E N -0.573 119.502 120.200 -0.207 0.000 2.481 91 E HA 0.031 4.380 4.350 -0.001 0.000 0.195 91 E C -0.748 175.656 176.600 -0.325 0.000 1.047 91 E CA 0.051 56.270 56.400 -0.302 0.000 0.867 91 E CB -0.348 29.105 29.700 -0.411 0.000 0.858 91 E HN 0.705 nan 8.360 nan 0.000 0.513 92 Y N 2.222 122.544 120.300 0.036 0.000 2.316 92 Y HA 0.295 4.845 4.550 -0.001 0.000 0.331 92 Y C -2.023 173.917 175.900 0.067 0.000 1.083 92 Y CA -3.317 54.815 58.100 0.053 0.000 1.206 92 Y CB 0.316 38.809 38.460 0.054 0.000 1.195 92 Y HN -0.045 nan 8.280 nan 0.000 0.497 93 P HA 0.238 nan 4.420 nan 0.000 0.265 93 P C -0.918 176.508 177.300 0.209 0.000 1.193 93 P CA 0.115 63.316 63.100 0.168 0.000 0.765 93 P CB 0.731 32.521 31.700 0.150 0.000 0.823 94 A N 2.609 125.519 122.820 0.150 0.000 2.539 94 A HA 0.686 5.006 4.320 -0.001 0.000 0.296 94 A C -1.251 176.411 177.584 0.130 0.000 1.073 94 A CA -0.581 51.556 52.037 0.166 0.000 0.700 94 A CB 1.483 20.575 19.000 0.154 0.000 1.296 94 A HN 0.284 nan 8.150 nan 0.000 0.405 95 V N 2.655 122.670 119.914 0.169 0.000 2.604 95 V HA 0.480 4.600 4.120 -0.001 0.000 0.305 95 V C -0.797 175.431 176.094 0.223 0.000 1.043 95 V CA -0.564 61.827 62.300 0.150 0.000 0.888 95 V CB 1.689 33.580 31.823 0.112 0.000 0.995 95 V HN 0.702 nan 8.190 nan 0.000 0.429 96 I N 5.176 125.880 120.570 0.225 0.000 2.354 96 I HA 0.484 4.653 4.170 -0.001 0.000 0.292 96 I C -0.173 176.100 176.117 0.260 0.000 0.989 96 I CA -0.459 61.007 61.300 0.277 0.000 1.188 96 I CB 1.578 39.725 38.000 0.245 0.000 1.342 96 I HN 0.446 nan 8.210 nan 0.000 0.457 97 I N 5.377 126.101 120.570 0.258 0.000 2.339 97 I HA 0.632 4.801 4.170 -0.001 0.000 0.290 97 I C 0.557 176.782 176.117 0.180 0.000 0.994 97 I CA -0.049 61.380 61.300 0.214 0.000 1.191 97 I CB 1.848 39.985 38.000 0.227 0.000 1.343 97 I HN 0.727 nan 8.210 nan 0.000 0.458 98 G N 4.882 113.778 108.800 0.160 0.000 2.749 98 G HA2 0.482 4.441 3.960 -0.001 0.000 0.300 98 G HA3 0.482 4.441 3.960 -0.001 0.000 0.300 98 G C -1.706 173.261 174.900 0.111 0.000 1.352 98 G CA -0.429 44.750 45.100 0.131 0.000 0.789 98 G HN 0.515 nan 8.290 nan 0.000 0.509 99 D N -1.291 119.164 120.400 0.092 0.000 2.595 99 D HA 0.563 5.202 4.640 -0.001 0.000 0.268 99 D C 1.594 177.930 176.300 0.059 0.000 1.181 99 D CA 0.126 54.175 54.000 0.082 0.000 1.085 99 D CB 0.926 41.778 40.800 0.087 0.000 1.186 99 D HN 0.593 nan 8.370 nan 0.000 0.621 100 A N -0.526 122.326 122.820 0.054 0.000 1.933 100 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 100 A C -0.530 177.067 177.584 0.022 0.000 1.175 100 A CA 1.408 53.467 52.037 0.037 0.000 0.628 100 A CB -1.770 17.253 19.000 0.039 0.000 0.814 100 A HN 0.488 nan 8.150 nan 0.000 0.444 101 P HA -0.093 nan 4.420 nan 0.000 0.223 101 P C 1.507 178.803 177.300 -0.007 0.000 1.144 101 P CA 1.561 64.668 63.100 0.012 0.000 0.783 101 P CB -0.387 31.325 31.700 0.019 0.000 0.771 102 G N -0.458 108.339 108.800 -0.006 0.000 2.509 102 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.218 102 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.218 102 G C 1.388 176.234 174.900 -0.090 0.000 1.124 102 G CA 0.153 45.232 45.100 -0.036 0.000 0.776 102 G HN 0.254 nan 8.290 nan 0.000 0.547 103 L N -0.187 120.993 121.223 -0.072 0.000 2.187 103 L HA -0.107 4.232 4.340 -0.001 0.000 0.213 103 L C 2.828 179.648 176.870 -0.084 0.000 1.100 103 L CA 1.138 55.924 54.840 -0.090 0.000 0.765 103 L CB -0.223 41.809 42.059 -0.044 0.000 0.904 103 L HN 0.191 nan 8.230 nan 0.000 0.437 104 K N -0.259 120.104 120.400 -0.060 0.000 2.211 104 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 104 K C 1.269 177.831 176.600 -0.063 0.000 1.047 104 K CA 1.444 57.700 56.287 -0.052 0.000 0.935 104 K CB -0.026 32.450 32.500 -0.040 0.000 0.728 104 K HN 0.372 nan 8.250 nan 0.000 0.452 105 V N -2.263 117.599 119.914 -0.086 0.000 2.915 105 V HA 0.237 4.356 4.120 -0.001 0.000 0.364 105 V C 1.183 177.193 176.094 -0.141 0.000 1.354 105 V CA -0.432 61.814 62.300 -0.089 0.000 1.213 105 V CB 0.445 32.227 31.823 -0.067 0.000 1.268 105 V HN 0.028 nan 8.190 nan 0.000 0.557 106 K N 0.947 121.230 120.400 -0.194 0.000 2.057 106 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 106 K C 1.517 178.024 176.600 -0.155 0.000 1.050 106 K CA 2.198 58.284 56.287 -0.334 0.000 0.935 106 K CB 0.089 32.396 32.500 -0.321 0.000 0.715 106 K HN 0.540 nan 8.250 nan 0.000 0.439 107 D N 0.329 120.685 120.400 -0.073 0.000 2.183 107 D HA -0.147 4.493 4.640 -0.001 0.000 0.203 107 D C 1.643 177.940 176.300 -0.006 0.000 0.969 107 D CA 0.812 54.803 54.000 -0.014 0.000 0.842 107 D CB -0.045 40.749 40.800 -0.010 0.000 0.957 107 D HN 0.381 nan 8.370 nan 0.000 0.484 108 E N 0.214 120.399 120.200 -0.025 0.000 2.058 108 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 108 E C 2.008 178.610 176.600 0.003 0.000 0.997 108 E CA 0.876 57.267 56.400 -0.014 0.000 0.801 108 E CB 0.002 29.686 29.700 -0.026 0.000 0.746 108 E HN 0.191 nan 8.360 nan 0.000 0.450 109 M N 0.274 119.873 119.600 -0.002 0.000 2.117 109 M HA -0.181 4.299 4.480 -0.001 0.000 0.262 109 M C 2.074 178.441 176.300 0.112 0.000 1.065 109 M CA 1.588 56.921 55.300 0.056 0.000 1.114 109 M CB -0.272 32.371 32.600 0.071 0.000 1.361 109 M HN 0.116 nan 8.290 nan 0.000 0.408 110 E N 0.098 120.376 120.200 0.130 0.000 2.110 110 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 110 E C 1.902 178.540 176.600 0.063 0.000 0.988 110 E CA 0.996 57.470 56.400 0.123 0.000 0.804 110 E CB -0.195 29.581 29.700 0.127 0.000 0.745 110 E HN 0.533 nan 8.360 nan 0.000 0.458 111 E N 0.888 121.114 120.200 0.044 0.000 2.204 111 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 111 E C 1.849 178.464 176.600 0.024 0.000 0.989 111 E CA 0.641 57.056 56.400 0.026 0.000 0.824 111 E CB 0.157 29.866 29.700 0.015 0.000 0.756 111 E HN 0.286 nan 8.360 nan 0.000 0.477 112 Q N -1.066 118.752 119.800 0.030 0.000 2.435 112 Q HA 0.004 4.343 4.340 -0.001 0.000 0.207 112 Q C 1.020 177.039 176.000 0.032 0.000 0.956 112 Q CA 0.607 56.426 55.803 0.026 0.000 0.917 112 Q CB 0.501 29.254 28.738 0.025 0.000 0.997 112 Q HN 0.448 nan 8.270 nan 0.000 0.497 113 G N 0.588 109.411 108.800 0.039 0.000 2.132 113 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.234 113 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.234 113 G C -0.130 174.795 174.900 0.042 0.000 0.989 113 G CA -0.192 44.928 45.100 0.033 0.000 0.676 113 G HN 0.202 nan 8.290 nan 0.000 0.522 114 L N 0.468 121.731 121.223 0.066 0.000 2.343 114 L HA 0.698 5.037 4.340 -0.001 0.000 0.275 114 L C 1.331 178.248 176.870 0.078 0.000 1.056 114 L CA -0.427 54.463 54.840 0.083 0.000 0.804 114 L CB 1.396 43.521 42.059 0.110 0.000 1.203 114 L HN 0.194 nan 8.230 nan 0.000 0.440 115 G N 0.682 109.499 108.800 0.028 0.000 2.528 115 G HA2 0.505 4.465 3.960 -0.001 0.000 0.289 115 G HA3 0.505 4.465 3.960 -0.001 0.000 0.289 115 G C -1.422 173.501 174.900 0.040 0.000 1.192 115 G CA -0.158 44.890 45.100 -0.087 0.000 0.921 115 G HN 0.620 nan 8.290 nan 0.000 0.512 116 Y N -2.215 118.072 120.300 -0.021 0.000 2.609 116 Y HA 0.734 5.283 4.550 -0.001 0.000 0.336 116 Y C -1.002 174.881 175.900 -0.029 0.000 1.129 116 Y CA -1.708 56.393 58.100 0.001 0.000 1.040 116 Y CB 1.545 40.017 38.460 0.021 0.000 1.310 116 Y HN 0.396 nan 8.280 nan 0.000 0.460 117 I N 3.718 124.406 120.570 0.196 0.000 2.468 117 I HA 0.341 4.511 4.170 -0.001 0.000 0.284 117 I C -1.342 174.891 176.117 0.193 0.000 1.038 117 I CA -0.608 60.772 61.300 0.133 0.000 1.083 117 I CB 1.767 39.783 38.000 0.027 0.000 1.223 117 I HN 0.510 nan 8.210 nan 0.000 0.443 118 L N 6.846 128.192 121.223 0.205 0.000 2.287 118 L HA 0.516 4.855 4.340 -0.001 0.000 0.287 118 L C -0.422 176.515 176.870 0.111 0.000 1.022 118 L CA -0.927 53.997 54.840 0.140 0.000 0.814 118 L CB 1.793 43.906 42.059 0.091 0.000 1.217 118 L HN 0.268 nan 8.230 nan 0.000 0.420 119 V N 4.277 124.254 119.914 0.106 0.000 2.288 119 V HA 0.173 4.292 4.120 -0.001 0.000 0.266 119 V C 1.098 177.237 176.094 0.075 0.000 1.048 119 V CA -0.560 61.797 62.300 0.095 0.000 0.842 119 V CB 0.825 32.719 31.823 0.119 0.000 1.064 119 V HN 0.734 nan 8.190 nan 0.000 0.472 120 K N 4.382 124.818 120.400 0.060 0.000 2.147 120 K HA -0.066 4.253 4.320 -0.001 0.000 0.205 120 K C -0.733 175.895 176.600 0.046 0.000 1.049 120 K CA 1.250 57.567 56.287 0.050 0.000 0.936 120 K CB -0.582 31.942 32.500 0.040 0.000 0.722 120 K HN 0.529 nan 8.250 nan 0.000 0.446 121 P HA -0.046 nan 4.420 nan 0.000 0.241 121 P C -0.176 177.142 177.300 0.030 0.000 1.191 121 P CA 0.585 63.698 63.100 0.022 0.000 0.771 121 P CB 0.036 31.734 31.700 -0.005 0.000 0.929 122 D N 0.939 121.373 120.400 0.057 0.000 2.545 122 D HA 0.210 4.849 4.640 -0.001 0.000 0.227 122 D C -0.121 176.245 176.300 0.111 0.000 1.150 122 D CA 0.068 54.120 54.000 0.086 0.000 1.046 122 D CB -0.373 40.492 40.800 0.108 0.000 1.098 122 D HN 0.017 nan 8.370 nan 0.000 0.502 123 A N 3.615 126.515 122.820 0.134 0.000 2.310 123 A HA 0.384 4.703 4.320 -0.001 0.000 0.299 123 A C 0.525 178.220 177.584 0.184 0.000 1.147 123 A CA -0.654 51.474 52.037 0.151 0.000 0.818 123 A CB 0.730 19.820 19.000 0.150 0.000 1.096 123 A HN 0.611 nan 8.150 nan 0.000 0.495 124 M N 2.448 122.115 119.600 0.111 0.000 2.249 124 M HA 0.268 4.747 4.480 -0.001 0.000 0.340 124 M C -0.269 175.996 176.300 -0.058 0.000 1.166 124 M CA -0.341 54.987 55.300 0.046 0.000 1.115 124 M CB 0.121 32.761 32.600 0.067 0.000 1.606 124 M HN 0.684 nan 8.290 nan 0.000 0.448 125 L N 3.644 124.707 121.223 -0.266 0.000 2.569 125 L HA 0.745 5.084 4.340 -0.001 0.000 0.247 125 L C 0.471 177.280 176.870 -0.102 0.000 1.135 125 L CA -0.491 54.040 54.840 -0.516 0.000 0.812 125 L CB -0.381 41.075 42.059 -1.004 0.000 1.431 125 L HN 0.674 nan 8.230 nan 0.000 0.499 126 G N -0.298 108.633 108.800 0.219 0.000 3.064 126 G HA2 0.493 4.452 3.960 -0.001 0.000 0.286 126 G HA3 0.493 4.452 3.960 -0.001 0.000 0.286 126 G C 0.134 175.063 174.900 0.049 0.000 0.834 126 G CA 0.030 45.206 45.100 0.127 0.000 1.856 126 G HN 0.996 nan 8.290 nan 0.000 0.559 127 A N 3.356 126.139 122.820 -0.062 0.000 3.091 127 A HA 0.476 4.795 4.320 -0.001 0.000 0.264 127 A C 0.642 178.165 177.584 -0.101 0.000 1.673 127 A CA -0.399 51.595 52.037 -0.072 0.000 1.362 127 A CB -0.050 18.893 19.000 -0.095 0.000 1.137 127 A HN 0.398 nan 8.150 nan 0.000 0.617 128 R N 0.454 120.933 120.500 -0.034 0.000 2.494 128 R HA 0.300 4.639 4.340 -0.001 0.000 0.305 128 R C 0.925 177.254 176.300 0.048 0.000 0.959 128 R CA -0.684 55.397 56.100 -0.031 0.000 0.864 128 R CB 1.210 31.500 30.300 -0.018 0.000 1.159 128 R HN 0.753 nan 8.270 nan 0.000 0.446 129 R N 1.656 122.174 120.500 0.030 0.000 2.133 129 R HA -0.216 4.123 4.340 -0.001 0.000 0.247 129 R C 0.577 176.910 176.300 0.055 0.000 1.151 129 R CA 2.098 58.217 56.100 0.032 0.000 0.971 129 R CB 0.258 30.575 30.300 0.028 0.000 0.866 129 R HN 0.547 nan 8.270 nan 0.000 0.447 130 E N -1.288 118.979 120.200 0.110 0.000 2.338 130 E HA -0.152 4.198 4.350 -0.001 0.000 0.197 130 E C 1.021 177.709 176.600 0.146 0.000 1.007 130 E CA 1.186 57.654 56.400 0.114 0.000 0.849 130 E CB -0.016 29.766 29.700 0.136 0.000 0.774 130 E HN 0.396 nan 8.360 nan 0.000 0.506 131 F N -0.792 119.143 119.950 -0.024 0.000 2.531 131 F HA 0.281 4.807 4.527 -0.002 0.000 0.273 131 F C 0.126 175.876 175.800 -0.084 0.000 0.960 131 F CA -0.459 57.502 58.000 -0.065 0.000 1.207 131 F CB 0.383 39.322 39.000 -0.102 0.000 1.012 131 F HN -0.127 nan 8.300 nan 0.000 0.738 132 L N 3.472 124.568 121.223 -0.211 0.000 2.334 132 L HA 0.253 4.592 4.340 -0.001 0.000 0.286 132 L C -0.294 176.468 176.870 -0.179 0.000 1.108 132 L CA -0.229 54.436 54.840 -0.290 0.000 0.875 132 L CB -0.678 41.316 42.059 -0.107 0.000 1.246 132 L HN 0.310 nan 8.230 nan 0.000 0.439 133 D N 3.927 124.202 120.400 -0.209 0.000 2.549 133 D HA 0.397 5.037 4.640 -0.001 0.000 0.270 133 D C -2.197 174.049 176.300 -0.090 0.000 1.181 133 D CA -2.008 51.922 54.000 -0.117 0.000 1.070 133 D CB 0.427 41.166 40.800 -0.101 0.000 1.154 133 D HN 0.132 nan 8.370 nan 0.000 0.602 134 P HA -0.073 nan 4.420 nan 0.000 0.217 134 P C 1.671 178.954 177.300 -0.029 0.000 1.150 134 P CA 0.748 63.828 63.100 -0.034 0.000 0.832 134 P CB 0.238 31.925 31.700 -0.023 0.000 0.787 135 V N -0.031 119.859 119.914 -0.040 0.000 2.358 135 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 135 V C 2.538 178.614 176.094 -0.031 0.000 1.047 135 V CA 2.023 64.306 62.300 -0.028 0.000 1.035 135 V CB -1.024 30.780 31.823 -0.032 0.000 0.658 135 V HN 0.123 nan 8.190 nan 0.000 0.452 136 E N -0.039 120.108 120.200 -0.089 0.000 2.077 136 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 136 E C 2.151 178.768 176.600 0.029 0.000 0.989 136 E CA 1.464 57.801 56.400 -0.105 0.000 0.800 136 E CB -0.395 29.062 29.700 -0.404 0.000 0.746 136 E HN 0.396 nan 8.360 nan 0.000 0.452 137 M N 0.155 119.758 119.600 0.005 0.000 2.106 137 M HA -0.182 4.297 4.480 -0.001 0.000 0.259 137 M C 2.021 178.390 176.300 0.114 0.000 1.068 137 M CA 2.212 57.551 55.300 0.065 0.000 1.100 137 M CB -0.626 31.983 32.600 0.015 0.000 1.351 137 M HN 0.242 nan 8.290 nan 0.000 0.404 138 A N 0.070 122.932 122.820 0.071 0.000 1.968 138 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 138 A C 2.070 179.702 177.584 0.080 0.000 1.169 138 A CA 1.024 53.101 52.037 0.068 0.000 0.638 138 A CB -0.695 18.327 19.000 0.036 0.000 0.812 138 A HN 0.587 nan 8.150 nan 0.000 0.446 139 I N -1.867 118.755 120.570 0.087 0.000 2.179 139 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 139 I C 2.445 178.627 176.117 0.108 0.000 1.088 139 I CA 1.741 63.093 61.300 0.087 0.000 1.357 139 I CB -0.415 37.640 38.000 0.091 0.000 1.051 139 I HN 0.550 nan 8.210 nan 0.000 0.409 140 Y N 2.045 122.364 120.300 0.032 0.000 2.128 140 Y HA -0.307 4.242 4.550 -0.001 0.000 0.284 140 Y C 2.473 178.350 175.900 -0.038 0.000 1.154 140 Y CA 1.811 59.882 58.100 -0.049 0.000 1.149 140 Y CB -0.340 38.038 38.460 -0.137 0.000 0.976 140 Y HN 0.171 nan 8.280 nan 0.000 0.505 141 N N 0.333 119.148 118.700 0.191 0.000 2.149 141 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 141 N C 1.913 177.425 175.510 0.003 0.000 1.019 141 N CA 1.258 54.368 53.050 0.101 0.000 0.857 141 N CB -0.389 38.176 38.487 0.131 0.000 0.997 141 N HN 0.547 nan 8.380 nan 0.000 0.426 142 A N 1.501 124.323 122.820 0.003 0.000 1.877 142 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 142 A C 1.880 179.432 177.584 -0.052 0.000 1.186 142 A CA 1.509 53.542 52.037 -0.007 0.000 0.620 142 A CB -0.421 18.583 19.000 0.007 0.000 0.822 142 A HN 0.139 nan 8.150 nan 0.000 0.443 143 D N -0.358 119.980 120.400 -0.102 0.000 2.092 143 D HA -0.150 4.489 4.640 -0.001 0.000 0.193 143 D C 1.903 178.078 176.300 -0.209 0.000 0.994 143 D CA 1.526 55.433 54.000 -0.154 0.000 0.828 143 D CB -0.554 40.124 40.800 -0.202 0.000 0.963 143 D HN 0.327 nan 8.370 nan 0.000 0.450 144 L N 0.514 121.548 121.223 -0.316 0.000 2.012 144 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 144 L C 2.373 179.148 176.870 -0.159 0.000 1.073 144 L CA 1.617 56.292 54.840 -0.274 0.000 0.748 144 L CB -0.575 41.292 42.059 -0.319 0.000 0.891 144 L HN 0.016 nan 8.230 nan 0.000 0.431 145 M N -0.839 118.719 119.600 -0.070 0.000 2.082 145 M HA -0.316 4.163 4.480 -0.001 0.000 0.258 145 M C 2.304 178.559 176.300 -0.074 0.000 1.069 145 M CA 2.334 57.634 55.300 -0.000 0.000 1.102 145 M CB -0.199 32.459 32.600 0.096 0.000 1.336 145 M HN 0.268 nan 8.290 nan 0.000 0.404 146 K N 0.033 120.395 120.400 -0.064 0.000 2.020 146 K HA -0.135 4.184 4.320 -0.001 0.000 0.212 146 K C 1.460 177.994 176.600 -0.109 0.000 1.050 146 K CA 2.227 58.477 56.287 -0.062 0.000 0.929 146 K CB -1.004 31.469 32.500 -0.045 0.000 0.714 146 K HN 0.331 nan 8.250 nan 0.000 0.443 147 V N 1.138 120.967 119.914 -0.141 0.000 2.255 147 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 147 V C 2.395 178.353 176.094 -0.228 0.000 1.051 147 V CA 2.160 64.371 62.300 -0.149 0.000 1.018 147 V CB -0.463 31.270 31.823 -0.150 0.000 0.641 147 V HN 0.319 nan 8.190 nan 0.000 0.445 148 L N -0.399 120.581 121.223 -0.404 0.000 2.093 148 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 148 L C 2.666 179.022 176.870 -0.857 0.000 1.085 148 L CA 1.359 55.768 54.840 -0.719 0.000 0.755 148 L CB -0.831 40.567 42.059 -1.101 0.000 0.904 148 L HN 0.374 nan 8.230 nan 0.000 0.435 149 A N 0.372 122.788 122.820 -0.672 0.000 1.832 149 A HA -0.092 4.227 4.320 -0.001 0.000 0.214 149 A C 2.517 180.069 177.584 -0.053 0.000 1.200 149 A CA 1.573 53.497 52.037 -0.188 0.000 0.610 149 A CB -0.853 18.180 19.000 0.057 0.000 0.842 149 A HN 0.339 nan 8.150 nan 0.000 0.444 150 A N -0.426 122.376 122.820 -0.029 0.000 2.019 150 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 150 A C 2.299 179.967 177.584 0.140 0.000 1.164 150 A CA 2.354 54.423 52.037 0.053 0.000 0.644 150 A CB -1.275 17.755 19.000 0.051 0.000 0.805 150 A HN 0.807 nan 8.150 nan 0.000 0.449 151 T N -4.519 110.088 114.554 0.088 0.000 3.055 151 T HA 0.346 4.695 4.350 -0.001 0.000 0.265 151 T C 1.467 176.263 174.700 0.160 0.000 1.111 151 T CA 1.240 63.461 62.100 0.202 0.000 1.118 151 T CB -0.063 68.847 68.868 0.071 0.000 0.909 151 T HN 1.671 nan 8.240 nan 0.000 0.501 152 G N 0.045 108.858 108.800 0.022 0.000 2.176 152 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.232 152 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.232 152 G C 0.855 175.766 174.900 0.019 0.000 0.986 152 G CA 0.149 45.236 45.100 -0.020 0.000 0.643 152 G HN 0.485 nan 8.290 nan 0.000 0.522 153 V N 0.417 120.325 119.914 -0.010 0.000 2.343 153 V HA -0.095 4.024 4.120 -0.001 0.000 0.247 153 V C 2.403 178.601 176.094 0.173 0.000 1.051 153 V CA 2.450 64.766 62.300 0.026 0.000 1.036 153 V CB -0.694 31.094 31.823 -0.057 0.000 0.654 153 V HN 0.517 nan 8.190 nan 0.000 0.451 154 F N -0.248 119.725 119.950 0.038 0.000 2.216 154 F HA -0.179 4.347 4.527 -0.001 0.000 0.300 154 F C 2.738 178.565 175.800 0.046 0.000 1.085 154 F CA 1.281 59.309 58.000 0.047 0.000 1.326 154 F CB -0.141 38.882 39.000 0.038 0.000 1.027 154 F HN 0.028 nan 8.300 nan 0.000 0.497 155 R N 0.541 121.171 120.500 0.216 0.000 2.120 155 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 155 R C 1.978 178.333 176.300 0.093 0.000 1.123 155 R CA 1.135 57.302 56.100 0.111 0.000 0.975 155 R CB -0.300 30.020 30.300 0.033 0.000 0.866 155 R HN 0.109 nan 8.270 nan 0.000 0.446 156 V N 0.126 120.095 119.914 0.093 0.000 2.343 156 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 156 V C 2.356 178.497 176.094 0.079 0.000 1.051 156 V CA 1.630 63.969 62.300 0.066 0.000 1.036 156 V CB -0.287 31.570 31.823 0.056 0.000 0.654 156 V HN 0.169 nan 8.190 nan 0.000 0.451 157 V N -0.221 119.776 119.914 0.138 0.000 2.255 157 V HA -0.390 3.729 4.120 -0.001 0.000 0.247 157 V C 2.468 178.692 176.094 0.217 0.000 1.051 157 V CA 2.536 64.935 62.300 0.165 0.000 1.018 157 V CB -0.817 31.157 31.823 0.251 0.000 0.641 157 V HN 0.618 nan 8.190 nan 0.000 0.445 158 Q N -0.168 119.757 119.800 0.209 0.000 2.082 158 Q HA -0.330 4.009 4.340 -0.001 0.000 0.211 158 Q C 2.298 178.422 176.000 0.206 0.000 1.002 158 Q CA 2.600 58.536 55.803 0.222 0.000 0.868 158 Q CB -0.175 28.656 28.738 0.154 0.000 0.931 158 Q HN 0.739 nan 8.270 nan 0.000 0.414 159 E N -0.581 119.690 120.200 0.120 0.000 2.077 159 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 159 E C 1.889 178.518 176.600 0.048 0.000 0.989 159 E CA 0.847 57.293 56.400 0.076 0.000 0.800 159 E CB -0.112 29.608 29.700 0.034 0.000 0.746 159 E HN 0.494 nan 8.360 nan 0.000 0.452 160 A N 0.453 123.271 122.820 -0.002 0.000 1.877 160 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 160 A C 1.904 179.393 177.584 -0.157 0.000 1.186 160 A CA 1.146 53.104 52.037 -0.131 0.000 0.620 160 A CB -0.773 18.080 19.000 -0.245 0.000 0.822 160 A HN 0.233 nan 8.150 nan 0.000 0.443 161 F N 0.097 120.059 119.950 0.020 0.000 2.259 161 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 161 F C 2.011 177.854 175.800 0.072 0.000 1.088 161 F CA 1.020 59.039 58.000 0.031 0.000 1.358 161 F CB 0.022 39.093 39.000 0.119 0.000 1.040 161 F HN 0.194 nan 8.300 nan 0.000 0.505 162 D N 0.213 120.779 120.400 0.276 0.000 2.178 162 D HA -0.144 4.495 4.640 -0.001 0.000 0.202 162 D C 1.963 178.346 176.300 0.138 0.000 0.974 162 D CA 1.069 55.206 54.000 0.229 0.000 0.841 162 D CB -0.274 40.670 40.800 0.240 0.000 0.953 162 D HN 0.390 nan 8.370 nan 0.000 0.478 163 E N -0.081 120.163 120.200 0.073 0.000 2.106 163 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 163 E C 1.992 178.594 176.600 0.004 0.000 0.984 163 E CA 0.238 56.652 56.400 0.024 0.000 0.806 163 E CB 0.041 29.730 29.700 -0.018 0.000 0.750 163 E HN 0.090 nan 8.360 nan 0.000 0.458 164 L N 0.914 122.119 121.223 -0.031 0.000 2.072 164 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 164 L C 1.967 178.844 176.870 0.013 0.000 1.079 164 L CA 1.340 56.118 54.840 -0.104 0.000 0.752 164 L CB -0.152 41.718 42.059 -0.315 0.000 0.906 164 L HN 0.101 nan 8.230 nan 0.000 0.436 165 I N -0.514 120.146 120.570 0.150 0.000 2.163 165 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 165 I C 2.410 178.622 176.117 0.157 0.000 1.085 165 I CA 1.145 62.603 61.300 0.263 0.000 1.347 165 I CB -0.451 37.728 38.000 0.299 0.000 1.044 165 I HN 0.281 nan 8.210 nan 0.000 0.408 166 E N 1.183 121.449 120.200 0.110 0.000 2.085 166 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 166 E C 2.131 178.766 176.600 0.059 0.000 0.994 166 E CA 1.283 57.728 56.400 0.076 0.000 0.801 166 E CB -0.233 29.504 29.700 0.061 0.000 0.743 166 E HN 0.536 nan 8.360 nan 0.000 0.453 167 K N 0.494 120.922 120.400 0.047 0.000 2.097 167 K HA -0.015 4.304 4.320 -0.001 0.000 0.205 167 K C 2.109 178.742 176.600 0.054 0.000 1.050 167 K CA 1.073 57.379 56.287 0.033 0.000 0.938 167 K CB -0.082 32.422 32.500 0.007 0.000 0.718 167 K HN 0.027 nan 8.250 nan 0.000 0.442 168 A N 1.727 124.603 122.820 0.093 0.000 2.066 168 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 168 A C 1.665 179.306 177.584 0.096 0.000 1.157 168 A CA 1.169 53.285 52.037 0.132 0.000 0.670 168 A CB -0.172 18.981 19.000 0.255 0.000 0.804 168 A HN 0.160 nan 8.150 nan 0.000 0.453 169 K N 0.219 120.667 120.400 0.080 0.000 2.555 169 K HA -0.031 4.288 4.320 -0.001 0.000 0.193 169 K C 0.102 176.723 176.600 0.035 0.000 1.032 169 K CA 0.826 57.144 56.287 0.050 0.000 1.004 169 K CB 0.208 32.736 32.500 0.045 0.000 0.804 169 K HN 0.401 nan 8.250 nan 0.000 0.496 170 E N 0.585 120.808 120.200 0.037 0.000 2.569 170 E HA 0.007 4.357 4.350 -0.001 0.000 0.205 170 E C -0.801 175.815 176.600 0.026 0.000 1.006 170 E CA -0.207 56.208 56.400 0.025 0.000 0.985 170 E CB -0.322 29.391 29.700 0.021 0.000 1.060 170 E HN 0.047 nan 8.360 nan 0.000 0.460 171 D N 2.417 122.838 120.400 0.034 0.000 3.350 171 D HA -0.232 4.408 4.640 -0.001 0.000 0.192 171 D C -0.983 175.334 176.300 0.029 0.000 1.258 171 D CA 1.106 55.127 54.000 0.036 0.000 0.762 171 D CB -0.581 40.233 40.800 0.023 0.000 0.888 171 D HN 0.255 nan 8.370 nan 0.000 0.415 172 E N 1.600 121.821 120.200 0.034 0.000 2.656 172 E HA 0.177 4.526 4.350 -0.001 0.000 0.395 172 E C -0.504 176.112 176.600 0.027 0.000 1.028 172 E CA -0.298 56.117 56.400 0.026 0.000 0.728 172 E CB 0.496 30.204 29.700 0.014 0.000 1.577 172 E HN 0.270 nan 8.360 nan 0.000 0.384 173 I N 3.066 123.660 120.570 0.041 0.000 2.294 173 I HA 0.120 4.289 4.170 -0.001 0.000 0.295 173 I C 0.685 176.813 176.117 0.017 0.000 1.098 173 I CA -0.171 61.147 61.300 0.029 0.000 1.277 173 I CB 0.411 38.443 38.000 0.055 0.000 1.434 173 I HN 0.358 nan 8.210 nan 0.000 0.498 174 S N 3.900 119.600 115.700 0.001 0.000 2.645 174 S HA 0.223 4.692 4.470 -0.001 0.000 0.266 174 S C 0.990 175.582 174.600 -0.013 0.000 1.258 174 S CA -0.708 57.489 58.200 -0.004 0.000 0.990 174 S CB 1.589 64.784 63.200 -0.008 0.000 0.967 174 S HN 0.616 nan 8.310 nan 0.000 0.556 175 E N 1.083 121.277 120.200 -0.011 0.000 2.130 175 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 175 E C 1.610 178.188 176.600 -0.037 0.000 0.998 175 E CA 1.443 57.832 56.400 -0.017 0.000 0.806 175 E CB -0.312 29.383 29.700 -0.009 0.000 0.738 175 E HN 0.633 nan 8.360 nan 0.000 0.459 176 N N 0.938 119.618 118.700 -0.033 0.000 2.443 176 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 176 N C 0.845 176.320 175.510 -0.058 0.000 1.037 176 N CA 0.762 53.787 53.050 -0.041 0.000 0.896 176 N CB -0.010 38.460 38.487 -0.029 0.000 0.959 176 N HN 0.200 nan 8.380 nan 0.000 0.442 177 D N 0.857 121.222 120.400 -0.059 0.000 2.347 177 D HA 0.093 4.732 4.640 -0.001 0.000 0.213 177 D C 0.611 176.841 176.300 -0.116 0.000 0.985 177 D CA 0.140 54.095 54.000 -0.075 0.000 0.879 177 D CB 0.478 41.242 40.800 -0.060 0.000 0.919 177 D HN 0.213 nan 8.370 nan 0.000 0.526 178 L N 3.158 124.308 121.223 -0.122 0.000 2.367 178 L HA 0.191 4.530 4.340 -0.001 0.000 0.275 178 L C -1.844 174.894 176.870 -0.221 0.000 1.129 178 L CA -1.621 53.118 54.840 -0.169 0.000 0.839 178 L CB 0.475 42.458 42.059 -0.127 0.000 1.133 178 L HN -0.184 nan 8.230 nan 0.000 0.453 179 P HA 0.050 nan 4.420 nan 0.000 0.269 179 P C -1.119 175.921 177.300 -0.434 0.000 1.217 179 P CA -0.217 62.696 63.100 -0.312 0.000 0.783 179 P CB 0.612 32.103 31.700 -0.350 0.000 0.898 180 K N 1.650 121.774 120.400 -0.460 0.000 2.814 180 K HA 0.424 4.743 4.320 -0.001 0.000 0.205 180 K C -0.854 175.494 176.600 -0.420 0.000 1.093 180 K CA -0.136 55.663 56.287 -0.814 0.000 1.035 180 K CB 0.508 32.667 32.500 -0.567 0.000 1.220 180 K HN 0.366 nan 8.250 nan 0.000 0.576 181 L N 2.010 123.075 121.223 -0.263 0.000 2.365 181 L HA 0.637 4.976 4.340 -0.001 0.000 0.273 181 L C -0.582 176.379 176.870 0.152 0.000 1.000 181 L CA -1.429 53.400 54.840 -0.019 0.000 0.819 181 L CB 2.113 44.143 42.059 -0.049 0.000 1.284 181 L HN 0.054 nan 8.230 nan 0.000 0.418 182 V N 4.347 124.336 119.914 0.126 0.000 2.407 182 V HA 0.473 4.592 4.120 -0.001 0.000 0.291 182 V C -0.141 175.997 176.094 0.073 0.000 1.018 182 V CA -0.297 62.074 62.300 0.118 0.000 0.842 182 V CB 2.104 33.992 31.823 0.109 0.000 0.996 182 V HN 0.513 nan 8.190 nan 0.000 0.426 183 I N 5.738 126.350 120.570 0.070 0.000 2.378 183 I HA 0.612 4.782 4.170 -0.001 0.000 0.291 183 I C -0.661 175.485 176.117 0.048 0.000 0.992 183 I CA -0.192 61.142 61.300 0.055 0.000 1.154 183 I CB 1.888 39.926 38.000 0.063 0.000 1.315 183 I HN 0.812 nan 8.210 nan 0.000 0.448 184 D N 4.903 125.326 120.400 0.038 0.000 2.812 184 D HA 0.232 4.871 4.640 -0.001 0.000 0.318 184 D C 0.789 177.105 176.300 0.026 0.000 1.234 184 D CA -0.825 53.193 54.000 0.030 0.000 0.989 184 D CB 0.670 41.487 40.800 0.028 0.000 1.442 184 D HN 0.252 nan 8.370 nan 0.000 0.537 185 R N -0.260 120.252 120.500 0.019 0.000 2.162 185 R HA -0.225 4.114 4.340 -0.001 0.000 0.245 185 R C 0.894 177.206 176.300 0.021 0.000 1.129 185 R CA 2.091 58.201 56.100 0.016 0.000 0.940 185 R CB -0.706 29.599 30.300 0.009 0.000 0.875 185 R HN 0.448 nan 8.270 nan 0.000 0.437 186 N N -0.109 118.602 118.700 0.019 0.000 2.573 186 N HA -0.077 4.662 4.740 -0.001 0.000 0.187 186 N C 1.307 176.831 175.510 0.024 0.000 1.107 186 N CA 1.286 54.347 53.050 0.019 0.000 0.918 186 N CB -0.298 38.198 38.487 0.015 0.000 0.966 186 N HN 0.333 nan 8.380 nan 0.000 0.448 187 T N 1.159 115.730 114.554 0.028 0.000 2.833 187 T HA -0.005 4.344 4.350 -0.001 0.000 0.269 187 T C 2.004 176.726 174.700 0.036 0.000 1.054 187 T CA 0.478 62.596 62.100 0.030 0.000 1.135 187 T CB -0.093 68.794 68.868 0.033 0.000 0.869 187 T HN 0.219 nan 8.240 nan 0.000 0.466 188 L N 0.563 121.816 121.223 0.050 0.000 2.187 188 L HA -0.060 4.279 4.340 -0.001 0.000 0.213 188 L C 2.137 179.043 176.870 0.060 0.000 1.100 188 L CA 1.049 55.934 54.840 0.076 0.000 0.765 188 L CB -0.613 41.512 42.059 0.110 0.000 0.904 188 L HN 0.315 nan 8.230 nan 0.000 0.437 189 L N -0.754 120.491 121.223 0.037 0.000 2.465 189 L HA -0.126 4.213 4.340 -0.001 0.000 0.224 189 L C 1.349 178.230 176.870 0.019 0.000 1.145 189 L CA 0.739 55.594 54.840 0.024 0.000 0.834 189 L CB -0.262 41.804 42.059 0.013 0.000 0.944 189 L HN 0.266 nan 8.230 nan 0.000 0.451 190 E N -0.771 119.441 120.200 0.020 0.000 2.548 190 E HA 0.182 4.531 4.350 -0.001 0.000 0.206 190 E C 0.248 176.854 176.600 0.010 0.000 1.005 190 E CA -0.173 56.234 56.400 0.012 0.000 0.951 190 E CB 0.626 30.331 29.700 0.008 0.000 1.035 190 E HN 0.261 nan 8.360 nan 0.000 0.470 191 R N 0.340 120.850 120.500 0.017 0.000 2.856 191 R HA 0.375 4.714 4.340 -0.001 0.000 0.258 191 R C -0.241 176.063 176.300 0.007 0.000 1.066 191 R CA -0.642 55.462 56.100 0.006 0.000 1.045 191 R CB 1.076 31.379 30.300 0.005 0.000 1.178 191 R HN -0.085 nan 8.270 nan 0.000 0.499 192 E N 0.563 120.754 120.200 -0.015 0.000 3.388 192 E HA 0.035 4.384 4.350 -0.001 0.000 0.214 192 E C 0.188 176.748 176.600 -0.066 0.000 1.040 192 E CA -0.008 56.382 56.400 -0.016 0.000 1.327 192 E CB 0.549 30.239 29.700 -0.017 0.000 1.243 192 E HN 0.473 nan 8.360 nan 0.000 0.444 193 E N 0.045 120.171 120.200 -0.123 0.000 2.028 193 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 193 E C -0.410 175.912 176.600 -0.463 0.000 0.988 193 E CA 1.075 57.257 56.400 -0.364 0.000 0.799 193 E CB 0.168 29.536 29.700 -0.553 0.000 0.755 193 E HN 0.159 nan 8.360 nan 0.000 0.447 194 F N 1.017 120.966 119.950 -0.001 0.000 2.415 194 F HA 0.285 4.811 4.527 -0.001 0.000 0.348 194 F C 1.417 177.216 175.800 -0.002 0.000 1.119 194 F CA -0.524 57.476 58.000 0.000 0.000 1.069 194 F CB 1.445 40.442 39.000 -0.005 0.000 1.124 194 F HN 0.013 nan 8.300 nan 0.000 0.472 195 E N 2.395 122.695 120.200 0.167 0.000 2.158 195 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 195 E C -0.065 176.598 176.600 0.105 0.000 0.982 195 E CA 0.464 56.925 56.400 0.102 0.000 0.823 195 E CB 0.125 29.870 29.700 0.075 0.000 0.766 195 E HN 0.705 nan 8.360 nan 0.000 0.468 196 N N 1.049 119.834 118.700 0.141 0.000 2.426 196 N HA 0.087 4.826 4.740 -0.001 0.000 0.275 196 N C -1.776 173.749 175.510 0.025 0.000 1.019 196 N CA -1.516 51.590 53.050 0.093 0.000 0.941 196 N CB 1.699 40.255 38.487 0.115 0.000 1.123 196 N HN -0.170 nan 8.380 nan 0.000 0.486 197 P HA -0.139 nan 4.420 nan 0.000 0.220 197 P C 0.403 177.489 177.300 -0.356 0.000 1.148 197 P CA 1.323 64.284 63.100 -0.232 0.000 0.803 197 P CB 0.010 31.497 31.700 -0.355 0.000 0.782 198 Y N 0.708 120.972 120.300 -0.061 0.000 2.314 198 Y HA 0.014 4.563 4.550 -0.000 0.000 0.293 198 Y C 2.847 178.645 175.900 -0.170 0.000 1.129 198 Y CA 0.976 59.021 58.100 -0.092 0.000 1.201 198 Y CB -1.591 36.832 38.460 -0.062 0.000 0.999 198 Y HN -0.051 nan 8.280 nan 0.000 0.541 199 A N 0.221 122.985 122.820 -0.093 0.000 1.902 199 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 199 A C 2.354 179.450 177.584 -0.813 0.000 1.181 199 A CA 1.934 53.752 52.037 -0.366 0.000 0.623 199 A CB -0.854 18.007 19.000 -0.232 0.000 0.818 199 A HN 0.526 nan 8.150 nan 0.000 0.443 200 M N 0.414 119.639 119.600 -0.626 0.000 2.080 200 M HA -0.164 4.316 4.480 -0.001 0.000 0.260 200 M C 2.049 178.150 176.300 -0.331 0.000 1.068 200 M CA 2.508 57.487 55.300 -0.535 0.000 1.109 200 M CB -0.267 32.277 32.600 -0.094 0.000 1.342 200 M HN 0.415 nan 8.290 nan 0.000 0.405 201 V N -2.376 117.404 119.914 -0.222 0.000 2.667 201 V HA -0.136 3.983 4.120 -0.001 0.000 0.252 201 V C 1.864 177.893 176.094 -0.109 0.000 1.065 201 V CA 1.553 63.776 62.300 -0.127 0.000 1.083 201 V CB -1.028 30.743 31.823 -0.086 0.000 0.692 201 V HN 0.443 nan 8.190 nan 0.000 0.468 202 K N 1.285 121.600 120.400 -0.142 0.000 2.057 202 K HA 0.099 4.418 4.320 -0.001 0.000 0.206 202 K C 2.490 179.005 176.600 -0.142 0.000 1.050 202 K CA 1.482 57.697 56.287 -0.119 0.000 0.935 202 K CB -0.565 31.866 32.500 -0.115 0.000 0.715 202 K HN 0.550 nan 8.250 nan 0.000 0.439 203 A N 1.364 124.038 122.820 -0.244 0.000 1.908 203 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 203 A C 2.155 179.698 177.584 -0.068 0.000 1.181 203 A CA 1.744 53.684 52.037 -0.161 0.000 0.627 203 A CB -0.536 18.330 19.000 -0.224 0.000 0.818 203 A HN 0.202 nan 8.150 nan 0.000 0.445 204 M N -0.700 118.856 119.600 -0.074 0.000 2.117 204 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 204 M C 2.556 178.838 176.300 -0.030 0.000 1.065 204 M CA 1.466 56.746 55.300 -0.034 0.000 1.114 204 M CB -0.426 32.154 32.600 -0.034 0.000 1.361 204 M HN 0.497 nan 8.290 nan 0.000 0.408 205 A N 0.438 123.234 122.820 -0.041 0.000 1.877 205 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 205 A C 2.380 179.947 177.584 -0.029 0.000 1.186 205 A CA 2.034 54.053 52.037 -0.030 0.000 0.620 205 A CB -1.121 17.860 19.000 -0.031 0.000 0.822 205 A HN 0.499 nan 8.150 nan 0.000 0.443 206 A N -0.223 122.574 122.820 -0.039 0.000 1.892 206 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 206 A C 2.188 179.751 177.584 -0.035 0.000 1.188 206 A CA 1.735 53.748 52.037 -0.040 0.000 0.631 206 A CB -0.702 18.270 19.000 -0.047 0.000 0.822 206 A HN 0.497 nan 8.150 nan 0.000 0.447 207 L N -1.229 119.978 121.223 -0.027 0.000 2.141 207 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 207 L C 2.640 179.504 176.870 -0.009 0.000 1.094 207 L CA 1.581 56.410 54.840 -0.019 0.000 0.763 207 L CB -0.479 41.576 42.059 -0.007 0.000 0.908 207 L HN 0.489 nan 8.230 nan 0.000 0.437 208 E N 1.165 121.360 120.200 -0.008 0.000 2.031 208 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 208 E C 2.098 178.698 176.600 -0.000 0.000 0.994 208 E CA 1.454 57.853 56.400 -0.002 0.000 0.800 208 E CB -0.184 29.515 29.700 -0.003 0.000 0.752 208 E HN 0.365 nan 8.360 nan 0.000 0.447 209 I N 0.439 121.005 120.570 -0.007 0.000 2.163 209 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 209 I C 2.375 178.491 176.117 -0.001 0.000 1.085 209 I CA 1.170 62.468 61.300 -0.004 0.000 1.347 209 I CB -0.434 37.559 38.000 -0.011 0.000 1.044 209 I HN 0.214 nan 8.210 nan 0.000 0.408 210 A N 0.211 123.022 122.820 -0.014 0.000 1.940 210 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 210 A C 2.310 179.903 177.584 0.015 0.000 1.176 210 A CA 2.088 54.115 52.037 -0.016 0.000 0.631 210 A CB -0.646 18.329 19.000 -0.042 0.000 0.814 210 A HN 0.561 nan 8.150 nan 0.000 0.446 211 E N -0.054 120.156 120.200 0.016 0.000 2.107 211 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 211 E C 1.418 178.039 176.600 0.035 0.000 0.982 211 E CA 1.167 57.584 56.400 0.028 0.000 0.809 211 E CB -0.159 29.555 29.700 0.023 0.000 0.756 211 E HN 0.564 nan 8.360 nan 0.000 0.459 212 N N 0.474 119.192 118.700 0.029 0.000 2.381 212 N HA -0.116 4.623 4.740 -0.001 0.000 0.182 212 N C 1.843 177.380 175.510 0.044 0.000 1.025 212 N CA 0.811 53.880 53.050 0.032 0.000 0.888 212 N CB -0.147 38.354 38.487 0.024 0.000 0.965 212 N HN 0.078 nan 8.380 nan 0.000 0.438 213 V N 1.850 121.796 119.914 0.054 0.000 2.287 213 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 213 V C 2.515 178.661 176.094 0.086 0.000 1.053 213 V CA 1.840 64.188 62.300 0.080 0.000 1.027 213 V CB -1.082 30.806 31.823 0.108 0.000 0.646 213 V HN 0.300 nan 8.190 nan 0.000 0.447 214 A N 0.162 123.033 122.820 0.084 0.000 1.915 214 A HA -0.358 3.961 4.320 -0.001 0.000 0.220 214 A C 1.960 179.586 177.584 0.071 0.000 1.198 214 A CA 2.516 54.602 52.037 0.081 0.000 0.647 214 A CB -0.810 18.236 19.000 0.077 0.000 0.825 214 A HN 0.585 nan 8.150 nan 0.000 0.456 215 D N -0.594 119.842 120.400 0.060 0.000 2.144 215 D HA -0.073 4.567 4.640 -0.001 0.000 0.200 215 D C 2.068 178.397 176.300 0.048 0.000 0.978 215 D CA 1.375 55.408 54.000 0.055 0.000 0.833 215 D CB -0.475 40.351 40.800 0.043 0.000 0.961 215 D HN 0.276 nan 8.370 nan 0.000 0.470 216 V N 0.713 120.654 119.914 0.045 0.000 2.307 216 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 216 V C 2.504 178.609 176.094 0.018 0.000 1.045 216 V CA 1.594 63.913 62.300 0.033 0.000 1.024 216 V CB -0.628 31.218 31.823 0.039 0.000 0.651 216 V HN 0.128 nan 8.190 nan 0.000 0.449 217 S N -0.040 115.675 115.700 0.026 0.000 2.370 217 S HA -0.178 4.291 4.470 -0.001 0.000 0.226 217 S C 2.039 176.600 174.600 -0.066 0.000 1.033 217 S CA 1.575 59.765 58.200 -0.016 0.000 1.011 217 S CB -0.286 62.916 63.200 0.003 0.000 0.852 217 S HN 0.369 nan 8.310 nan 0.000 0.457 218 V N 1.639 121.565 119.914 0.019 0.000 2.295 218 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 218 V C 2.479 178.608 176.094 0.058 0.000 1.049 218 V CA 2.020 64.384 62.300 0.106 0.000 1.024 218 V CB -0.590 31.347 31.823 0.191 0.000 0.648 218 V HN 0.539 nan 8.190 nan 0.000 0.447 219 E N 0.252 120.475 120.200 0.038 0.000 2.058 219 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 219 E C 2.238 178.829 176.600 -0.015 0.000 0.997 219 E CA 1.531 57.949 56.400 0.030 0.000 0.801 219 E CB -0.470 29.247 29.700 0.028 0.000 0.746 219 E HN 0.574 nan 8.360 nan 0.000 0.450 220 G N -0.405 108.362 108.800 -0.054 0.000 2.448 220 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 220 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 220 G C 1.502 176.258 174.900 -0.240 0.000 1.135 220 G CA 0.817 45.870 45.100 -0.079 0.000 0.784 220 G HN 0.377 nan 8.290 nan 0.000 0.543 221 C N -0.965 118.112 119.300 -0.371 0.000 2.611 221 C HA 0.414 4.873 4.460 -0.001 0.000 0.282 221 C C 1.782 176.346 174.990 -0.709 0.000 1.321 221 C CA 0.007 58.622 59.018 -0.672 0.000 1.747 221 C CB -0.578 26.564 27.740 -0.996 0.000 2.124 221 C HN 0.361 nan 8.230 nan 0.000 0.531 222 F N -1.077 118.827 119.950 -0.076 0.000 2.778 222 F HA 0.251 4.777 4.527 -0.001 0.000 0.314 222 F C 1.730 177.510 175.800 -0.033 0.000 1.073 222 F CA 0.351 58.320 58.000 -0.052 0.000 1.218 222 F CB -0.412 38.569 39.000 -0.031 0.000 1.037 222 F HN -0.082 nan 8.300 nan 0.000 0.594 223 V N -1.231 118.750 119.914 0.111 0.000 2.735 223 V HA 0.061 4.180 4.120 -0.001 0.000 0.234 223 V C 0.430 176.563 176.094 0.064 0.000 1.121 223 V CA 0.264 62.615 62.300 0.085 0.000 1.160 223 V CB -0.183 31.685 31.823 0.075 0.000 0.908 223 V HN -0.046 nan 8.190 nan 0.000 0.495 224 E N 1.233 121.469 120.200 0.060 0.000 2.366 224 E HA 0.019 4.368 4.350 -0.001 0.000 0.266 224 E C 0.657 177.355 176.600 0.162 0.000 1.015 224 E CA 0.229 56.691 56.400 0.103 0.000 0.906 224 E CB 0.731 30.505 29.700 0.124 0.000 0.979 224 E HN 0.262 nan 8.360 nan 0.000 0.443 225 Q N 2.450 122.353 119.800 0.172 0.000 2.319 225 Q HA 0.093 4.433 4.340 -0.001 0.000 0.209 225 Q C -0.441 175.725 176.000 0.276 0.000 0.884 225 Q CA 0.106 56.041 55.803 0.221 0.000 0.938 225 Q CB 0.354 29.162 28.738 0.118 0.000 1.098 225 Q HN 0.491 nan 8.270 nan 0.000 0.517 226 D N 1.543 122.038 120.400 0.159 0.000 2.274 226 D HA 0.053 4.692 4.640 -0.001 0.000 0.239 226 D C 1.019 177.096 176.300 -0.372 0.000 1.104 226 D CA -0.142 53.834 54.000 -0.040 0.000 0.840 226 D CB 1.255 42.034 40.800 -0.035 0.000 1.100 226 D HN 0.042 nan 8.370 nan 0.000 0.477 227 K N 2.947 122.963 120.400 -0.641 0.000 2.148 227 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 227 K C 1.082 177.295 176.600 -0.645 0.000 1.050 227 K CA 0.962 56.504 56.287 -1.242 0.000 0.942 227 K CB 0.020 32.092 32.500 -0.713 0.000 0.724 227 K HN 0.383 nan 8.250 nan 0.000 0.446 228 E N 0.616 120.612 120.200 -0.340 0.000 2.267 228 E HA -0.141 4.208 4.350 -0.001 0.000 0.197 228 E C 1.972 178.467 176.600 -0.175 0.000 0.998 228 E CA 1.072 57.350 56.400 -0.203 0.000 0.830 228 E CB 0.078 29.701 29.700 -0.128 0.000 0.751 228 E HN 0.403 nan 8.360 nan 0.000 0.491 229 R N -0.520 119.866 120.500 -0.190 0.000 2.142 229 R HA 0.008 4.348 4.340 -0.001 0.000 0.204 229 R C 2.341 178.609 176.300 -0.053 0.000 1.059 229 R CA 0.757 56.801 56.100 -0.093 0.000 1.055 229 R CB -0.183 30.094 30.300 -0.038 0.000 0.976 229 R HN 0.337 nan 8.270 nan 0.000 0.483 230 Y N -0.598 119.670 120.300 -0.055 0.000 2.373 230 Y HA 0.017 4.566 4.550 -0.001 0.000 0.293 230 Y C 1.771 177.606 175.900 -0.108 0.000 1.129 230 Y CA 0.181 58.237 58.100 -0.074 0.000 1.226 230 Y CB -0.342 38.079 38.460 -0.064 0.000 1.000 230 Y HN -0.289 nan 8.280 nan 0.000 0.549 231 V N 1.801 121.714 119.914 -0.002 0.000 2.307 231 V HA -0.136 3.983 4.120 -0.001 0.000 0.245 231 V C -0.205 175.792 176.094 -0.161 0.000 1.045 231 V CA 1.671 63.953 62.300 -0.029 0.000 1.024 231 V CB -1.728 30.057 31.823 -0.064 0.000 0.651 231 V HN 0.276 nan 8.190 nan 0.000 0.449 232 P HA -0.172 nan 4.420 nan 0.000 0.216 232 P C 1.842 179.053 177.300 -0.148 0.000 1.153 232 P CA 1.716 64.734 63.100 -0.137 0.000 0.858 232 P CB -0.051 31.596 31.700 -0.088 0.000 0.789 233 I N -0.846 119.668 120.570 -0.093 0.000 2.226 233 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 233 I C 2.270 178.319 176.117 -0.114 0.000 1.100 233 I CA 1.446 62.705 61.300 -0.067 0.000 1.374 233 I CB -0.728 37.264 38.000 -0.012 0.000 1.057 233 I HN -0.105 nan 8.210 nan 0.000 0.413 234 V N -0.982 118.824 119.914 -0.180 0.000 2.453 234 V HA -0.072 4.047 4.120 -0.001 0.000 0.247 234 V C 2.580 178.390 176.094 -0.473 0.000 1.048 234 V CA 1.402 63.561 62.300 -0.236 0.000 1.049 234 V CB -1.317 30.385 31.823 -0.201 0.000 0.672 234 V HN 0.307 nan 8.190 nan 0.000 0.457 235 A N 1.908 124.218 122.820 -0.850 0.000 1.933 235 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 235 A C 2.612 180.034 177.584 -0.271 0.000 1.175 235 A CA 2.528 53.957 52.037 -1.013 0.000 0.628 235 A CB -1.071 17.394 19.000 -0.892 0.000 0.814 235 A HN 0.931 nan 8.150 nan 0.000 0.444 236 S N 0.393 115.993 115.700 -0.167 0.000 2.383 236 S HA -0.065 4.404 4.470 -0.001 0.000 0.229 236 S C 2.064 176.692 174.600 0.046 0.000 1.030 236 S CA 1.509 59.686 58.200 -0.038 0.000 1.002 236 S CB -0.729 62.450 63.200 -0.035 0.000 0.829 236 S HN 0.949 nan 8.310 nan 0.000 0.467 237 A N 1.623 124.491 122.820 0.080 0.000 1.933 237 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 237 A C 2.010 179.756 177.584 0.269 0.000 1.175 237 A CA 1.684 53.820 52.037 0.166 0.000 0.628 237 A CB -1.101 18.011 19.000 0.186 0.000 0.814 237 A HN 0.662 nan 8.150 nan 0.000 0.444 238 H N 0.085 119.249 119.070 0.157 0.000 2.389 238 H HA -0.030 4.525 4.556 -0.002 0.000 0.299 238 H C 2.041 177.467 175.328 0.164 0.000 1.081 238 H CA 1.450 57.665 56.048 0.277 0.000 1.345 238 H CB -0.007 30.005 29.762 0.416 0.000 1.393 238 H HN 0.436 nan 8.280 nan 0.000 0.520 239 E N 0.226 120.560 120.200 0.222 0.000 2.118 239 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 239 E C 2.222 178.866 176.600 0.074 0.000 0.992 239 E CA 0.904 57.377 56.400 0.121 0.000 0.804 239 E CB -0.244 29.503 29.700 0.078 0.000 0.741 239 E HN 0.543 nan 8.360 nan 0.000 0.458 240 M N -0.289 119.354 119.600 0.071 0.000 2.067 240 M HA -0.173 4.306 4.480 -0.001 0.000 0.260 240 M C 2.409 178.714 176.300 0.008 0.000 1.069 240 M CA 1.394 56.717 55.300 0.037 0.000 1.117 240 M CB -0.292 32.334 32.600 0.044 0.000 1.334 240 M HN 0.063 nan 8.290 nan 0.000 0.407 241 M N 0.205 119.804 119.600 -0.002 0.000 2.213 241 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 241 M C 2.072 178.312 176.300 -0.100 0.000 1.062 241 M CA 1.719 56.955 55.300 -0.107 0.000 1.105 241 M CB -0.429 31.995 32.600 -0.294 0.000 1.385 241 M HN 0.102 nan 8.290 nan 0.000 0.417 242 R N -0.382 120.096 120.500 -0.036 0.000 2.092 242 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 242 R C 1.707 177.995 176.300 -0.021 0.000 1.119 242 R CA 1.234 57.322 56.100 -0.020 0.000 0.970 242 R CB -0.038 30.280 30.300 0.030 0.000 0.864 242 R HN 0.154 nan 8.270 nan 0.000 0.440 243 K N 0.397 120.790 120.400 -0.011 0.000 2.155 243 K HA 0.032 4.351 4.320 -0.001 0.000 0.203 243 K C 1.936 178.520 176.600 -0.027 0.000 1.052 243 K CA 1.171 57.450 56.287 -0.013 0.000 0.948 243 K CB -0.294 32.204 32.500 -0.004 0.000 0.728 243 K HN 0.279 nan 8.250 nan 0.000 0.448 244 A N 1.509 124.306 122.820 -0.040 0.000 1.902 244 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 244 A C 2.392 179.941 177.584 -0.057 0.000 1.181 244 A CA 2.099 54.105 52.037 -0.051 0.000 0.623 244 A CB -0.573 18.388 19.000 -0.065 0.000 0.818 244 A HN 0.278 nan 8.150 nan 0.000 0.443 245 A N -0.381 122.398 122.820 -0.067 0.000 1.930 245 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 245 A C 1.915 179.476 177.584 -0.039 0.000 1.175 245 A CA 1.562 53.561 52.037 -0.063 0.000 0.627 245 A CB -0.472 18.485 19.000 -0.072 0.000 0.815 245 A HN 0.641 nan 8.150 nan 0.000 0.443 246 E N -0.223 119.959 120.200 -0.031 0.000 2.051 246 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 246 E C 1.948 178.534 176.600 -0.023 0.000 0.991 246 E CA 1.108 57.495 56.400 -0.021 0.000 0.799 246 E CB -0.293 29.398 29.700 -0.015 0.000 0.748 246 E HN 0.605 nan 8.360 nan 0.000 0.449 247 L N 0.505 121.711 121.223 -0.029 0.000 2.042 247 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 247 L C 2.512 179.358 176.870 -0.039 0.000 1.076 247 L CA 1.166 55.984 54.840 -0.035 0.000 0.749 247 L CB -0.360 41.676 42.059 -0.039 0.000 0.893 247 L HN 0.172 nan 8.230 nan 0.000 0.432 248 A N -0.615 122.184 122.820 -0.034 0.000 1.930 248 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 248 A C 1.914 179.500 177.584 0.003 0.000 1.175 248 A CA 1.898 53.923 52.037 -0.020 0.000 0.627 248 A CB -0.569 18.418 19.000 -0.023 0.000 0.815 248 A HN 0.477 nan 8.150 nan 0.000 0.443 249 D N -0.549 119.849 120.400 -0.003 0.000 2.117 249 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 249 D C 1.902 178.207 176.300 0.009 0.000 0.987 249 D CA 1.581 55.586 54.000 0.008 0.000 0.829 249 D CB -0.111 40.689 40.800 0.001 0.000 0.961 249 D HN 0.582 nan 8.370 nan 0.000 0.460 250 E N -0.376 119.819 120.200 -0.007 0.000 2.085 250 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 250 E C 2.088 178.681 176.600 -0.012 0.000 0.994 250 E CA 0.935 57.328 56.400 -0.012 0.000 0.801 250 E CB -0.158 29.528 29.700 -0.023 0.000 0.743 250 E HN 0.392 nan 8.360 nan 0.000 0.453 251 A N 1.165 123.967 122.820 -0.030 0.000 1.902 251 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 251 A C 2.075 179.691 177.584 0.053 0.000 1.181 251 A CA 1.665 53.663 52.037 -0.066 0.000 0.623 251 A CB -0.416 18.462 19.000 -0.202 0.000 0.818 251 A HN 0.080 nan 8.150 nan 0.000 0.443 252 R N -0.365 120.193 120.500 0.096 0.000 2.075 252 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 252 R C 1.948 178.302 176.300 0.090 0.000 1.126 252 R CA 1.481 57.664 56.100 0.137 0.000 0.963 252 R CB -0.191 30.176 30.300 0.112 0.000 0.858 252 R HN 0.462 nan 8.270 nan 0.000 0.435 253 E N 0.771 121.003 120.200 0.053 0.000 2.085 253 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 253 E C 2.051 178.674 176.600 0.038 0.000 0.994 253 E CA 1.161 57.581 56.400 0.035 0.000 0.801 253 E CB -0.258 29.451 29.700 0.016 0.000 0.743 253 E HN 0.432 nan 8.360 nan 0.000 0.453 254 L N 1.110 122.358 121.223 0.042 0.000 2.079 254 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 254 L C 2.419 179.333 176.870 0.074 0.000 1.081 254 L CA 1.092 55.960 54.840 0.047 0.000 0.752 254 L CB -0.231 41.854 42.059 0.044 0.000 0.896 254 L HN 0.059 nan 8.230 nan 0.000 0.433 255 E N 0.144 120.409 120.200 0.108 0.000 2.106 255 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 255 E C 2.126 178.777 176.600 0.084 0.000 0.984 255 E CA 0.954 57.429 56.400 0.125 0.000 0.806 255 E CB -0.039 29.768 29.700 0.179 0.000 0.750 255 E HN 0.468 nan 8.360 nan 0.000 0.458 256 K N 0.938 121.379 120.400 0.068 0.000 2.063 256 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 256 K C 2.312 178.924 176.600 0.020 0.000 1.048 256 K CA 1.582 57.893 56.287 0.039 0.000 0.928 256 K CB -0.214 32.299 32.500 0.022 0.000 0.713 256 K HN 0.076 nan 8.250 nan 0.000 0.442 257 S N 0.964 116.678 115.700 0.023 0.000 2.442 257 S HA -0.085 4.384 4.470 -0.001 0.000 0.236 257 S C 1.273 175.885 174.600 0.021 0.000 1.007 257 S CA 1.017 59.225 58.200 0.013 0.000 0.965 257 S CB -0.131 63.077 63.200 0.012 0.000 0.773 257 S HN 0.211 nan 8.310 nan 0.000 0.504 258 N N 1.328 120.050 118.700 0.037 0.000 2.230 258 N HA 0.086 4.825 4.740 -0.001 0.000 0.202 258 N C -0.314 175.222 175.510 0.043 0.000 1.119 258 N CA 0.568 53.642 53.050 0.041 0.000 0.851 258 N CB 0.006 38.525 38.487 0.054 0.000 0.990 258 N HN 0.424 nan 8.380 nan 0.000 0.497 259 D N 0.794 121.219 120.400 0.042 0.000 2.686 259 D HA -0.216 4.423 4.640 -0.001 0.000 0.235 259 D C -0.212 176.131 176.300 0.072 0.000 1.160 259 D CA 0.644 54.680 54.000 0.060 0.000 0.645 259 D CB -1.051 39.783 40.800 0.057 0.000 1.039 259 D HN 0.375 nan 8.370 nan 0.000 0.423 260 A N 0.053 122.915 122.820 0.071 0.000 2.610 260 A HA 0.449 4.768 4.320 -0.001 0.000 0.290 260 A C 0.252 177.872 177.584 0.060 0.000 1.001 260 A CA -0.236 51.838 52.037 0.063 0.000 1.004 260 A CB 0.768 19.806 19.000 0.062 0.000 1.220 260 A HN 0.164 nan 8.150 nan 0.000 0.507 261 V N 1.415 121.371 119.914 0.070 0.000 2.446 261 V HA 0.081 4.200 4.120 -0.001 0.000 0.276 261 V C 0.444 176.547 176.094 0.016 0.000 1.030 261 V CA -0.194 62.139 62.300 0.054 0.000 1.033 261 V CB 0.571 32.444 31.823 0.084 0.000 0.993 261 V HN 0.581 nan 8.190 nan 0.000 0.477 262 L N 7.982 129.184 121.223 -0.034 0.000 2.513 262 L HA 0.284 4.624 4.340 -0.001 0.000 0.272 262 L C 0.375 177.219 176.870 -0.043 0.000 1.187 262 L CA 0.853 55.660 54.840 -0.056 0.000 0.895 262 L CB 0.016 42.008 42.059 -0.111 0.000 1.147 262 L HN 0.607 nan 8.230 nan 0.000 0.483 263 R N 2.646 123.123 120.500 -0.038 0.000 2.575 263 R HA 0.544 4.883 4.340 -0.001 0.000 0.293 263 R C -0.700 175.565 176.300 -0.058 0.000 0.983 263 R CA -0.291 55.784 56.100 -0.040 0.000 0.887 263 R CB 1.719 31.999 30.300 -0.033 0.000 1.184 263 R HN 0.681 nan 8.270 nan 0.000 0.445 264 T N -0.813 113.698 114.554 -0.073 0.000 3.466 264 T HA 0.293 4.643 4.350 -0.001 0.000 0.297 264 T C -2.147 172.451 174.700 -0.170 0.000 1.640 264 T CA -1.755 60.282 62.100 -0.105 0.000 1.631 264 T CB 0.524 69.332 68.868 -0.101 0.000 0.928 264 T HN 0.292 nan 8.240 nan 0.000 0.688 265 P HA 0.215 nan 4.420 nan 0.000 0.272 265 P C -0.516 176.664 177.300 -0.200 0.000 1.223 265 P CA -0.223 62.794 63.100 -0.140 0.000 0.784 265 P CB 0.645 32.312 31.700 -0.056 0.000 0.923 266 H N -0.356 118.722 119.070 0.013 0.000 2.525 266 H HA 0.467 5.022 4.556 -0.001 0.000 0.339 266 H C 0.643 175.974 175.328 0.006 0.000 1.109 266 H CA -0.357 55.701 56.048 0.016 0.000 1.352 266 H CB 0.721 30.498 29.762 0.026 0.000 1.461 266 H HN 0.518 nan 8.280 nan 0.000 0.533 267 A N 4.072 126.969 122.820 0.129 0.000 2.346 267 A HA 0.174 4.493 4.320 -0.001 0.000 0.252 267 A C -1.273 176.353 177.584 0.069 0.000 1.089 267 A CA -1.236 50.844 52.037 0.072 0.000 0.797 267 A CB -0.038 18.990 19.000 0.047 0.000 1.047 267 A HN 0.624 nan 8.150 nan 0.000 0.494 268 P HA -0.144 nan 4.420 nan 0.000 0.219 268 P C 0.551 177.855 177.300 0.007 0.000 1.146 268 P CA 1.624 64.732 63.100 0.013 0.000 0.808 268 P CB 0.003 31.705 31.700 0.003 0.000 0.779 269 D N -1.750 118.661 120.400 0.017 0.000 2.349 269 D HA 0.055 4.694 4.640 -0.001 0.000 0.224 269 D C 1.410 177.726 176.300 0.026 0.000 1.029 269 D CA 0.655 54.663 54.000 0.013 0.000 0.879 269 D CB -0.774 40.034 40.800 0.014 0.000 0.906 269 D HN 0.241 nan 8.370 nan 0.000 0.528 270 G N 0.804 109.631 108.800 0.046 0.000 2.195 270 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.246 270 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.246 270 G C 0.261 175.257 174.900 0.161 0.000 0.984 270 G CA 0.166 45.309 45.100 0.071 0.000 0.633 270 G HN 0.640 nan 8.290 nan 0.000 0.525 271 K N 0.938 121.405 120.400 0.111 0.000 2.489 271 K HA 0.359 4.679 4.320 -0.001 0.000 0.278 271 K C 0.448 177.113 176.600 0.109 0.000 1.000 271 K CA -0.112 56.233 56.287 0.097 0.000 1.012 271 K CB 0.461 32.993 32.500 0.053 0.000 0.903 271 K HN 0.073 nan 8.250 nan 0.000 0.485 272 V N 7.180 127.139 119.914 0.076 0.000 2.389 272 V HA 0.147 4.266 4.120 -0.001 0.000 0.264 272 V C 0.398 176.471 176.094 -0.036 0.000 1.049 272 V CA -0.397 61.891 62.300 -0.020 0.000 0.932 272 V CB 0.204 32.014 31.823 -0.022 0.000 1.011 272 V HN 0.637 nan 8.190 nan 0.000 0.475 273 L N 3.587 124.775 121.223 -0.059 0.000 2.448 273 L HA 0.728 5.067 4.340 -0.001 0.000 0.258 273 L C 0.381 177.217 176.870 -0.057 0.000 1.104 273 L CA -0.222 54.592 54.840 -0.043 0.000 0.800 273 L CB 1.371 43.409 42.059 -0.035 0.000 1.241 273 L HN 0.611 nan 8.230 nan 0.000 0.472 274 S N -0.397 115.277 115.700 -0.043 0.000 2.533 274 S HA 0.613 5.082 4.470 -0.001 0.000 0.271 274 S C -1.562 173.016 174.600 -0.036 0.000 1.143 274 S CA -0.805 57.368 58.200 -0.044 0.000 0.891 274 S CB 1.506 64.684 63.200 -0.038 0.000 1.105 274 S HN 0.687 nan 8.310 nan 0.000 0.468 275 K N 2.155 122.532 120.400 -0.037 0.000 2.533 275 K HA 0.644 4.964 4.320 -0.001 0.000 0.272 275 K C -0.301 176.288 176.600 -0.019 0.000 0.985 275 K CA -1.022 55.248 56.287 -0.029 0.000 0.876 275 K CB 1.248 33.724 32.500 -0.040 0.000 1.452 275 K HN 0.378 nan 8.250 nan 0.000 0.439 276 R N 0.432 120.930 120.500 -0.004 0.000 2.320 276 R HA 0.194 4.533 4.340 -0.001 0.000 0.193 276 R C -0.234 176.090 176.300 0.040 0.000 0.885 276 R CA 0.273 56.381 56.100 0.013 0.000 1.085 276 R CB 0.439 30.747 30.300 0.013 0.000 1.253 276 R HN 0.558 nan 8.270 nan 0.000 0.636 277 K N 1.288 121.713 120.400 0.040 0.000 2.234 277 K HA 0.096 4.415 4.320 -0.001 0.000 0.282 277 K C 0.571 177.230 176.600 0.099 0.000 1.039 277 K CA -0.259 56.074 56.287 0.076 0.000 0.928 277 K CB 0.983 33.518 32.500 0.059 0.000 1.039 277 K HN -0.092 nan 8.250 nan 0.000 0.470 278 F N 2.955 122.909 119.950 0.005 0.000 2.120 278 F HA -0.261 4.265 4.527 -0.000 0.000 0.300 278 F C 1.512 177.314 175.800 0.004 0.000 1.095 278 F CA 1.693 59.696 58.000 0.005 0.000 1.249 278 F CB 0.193 39.197 39.000 0.008 0.000 0.995 278 F HN 0.461 nan 8.300 nan 0.000 0.480 279 M N 0.487 120.141 119.600 0.090 0.000 2.561 279 M HA 0.065 4.544 4.480 -0.001 0.000 0.238 279 M C 0.320 176.586 176.300 -0.057 0.000 1.131 279 M CA 0.318 55.611 55.300 -0.012 0.000 1.046 279 M CB -1.513 31.153 32.600 0.109 0.000 1.532 279 M HN 0.275 nan 8.290 nan 0.000 0.497 280 E N 1.112 121.283 120.200 -0.048 0.000 2.283 280 E HA 0.143 4.492 4.350 -0.001 0.000 0.278 280 E C -0.983 175.581 176.600 -0.060 0.000 1.027 280 E CA -0.547 55.831 56.400 -0.036 0.000 0.843 280 E CB 1.029 30.723 29.700 -0.011 0.000 1.062 280 E HN -0.036 nan 8.360 nan 0.000 0.401 281 D N 5.211 125.583 120.400 -0.047 0.000 2.424 281 D HA 0.119 4.758 4.640 -0.001 0.000 0.244 281 D C -2.056 174.219 176.300 -0.042 0.000 1.134 281 D CA -1.242 52.728 54.000 -0.049 0.000 0.881 281 D CB 0.813 41.592 40.800 -0.035 0.000 1.191 281 D HN 0.362 nan 8.370 nan 0.000 0.445 282 P HA 0.129 nan 4.420 nan 0.000 0.275 282 P C -0.388 176.895 177.300 -0.027 0.000 1.227 282 P CA -0.192 62.884 63.100 -0.039 0.000 0.781 282 P CB 1.423 33.095 31.700 -0.046 0.000 0.906 283 E N 0.000 120.186 120.200 -0.023 0.000 2.725 283 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 283 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 283 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440