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 3c41_1_J DATA FIRST_RESID -1 DATA SEQUENCE LQMIDVHQLK KSFGSLEVLK GINVHIREGE VVVVIGPSGS GKSTFLRCLN DATA SEQUENCE LLEDFDEGEI IIDGINLKAK DTNLNKVREE VGMVFQRFNL FPHMTVLNNI DATA SEQUENCE TLAPMKVRKW PREKAEAKAM ELLDKVGLKD KAHAYPDSLS GGQAQRVAIA DATA SEQUENCE RALAMEPKIM LFDEPTSALD PEMVGEVLSV MKQLANEGMT MVVVTHEMGF DATA SEQUENCE AREVGDRVLF MDGGYIIEEG KPEDLFDRPQ HERTKAFLSK VF 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 -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.889 176.870 0.032 0.000 1.165 -1 L CA 0.000 54.858 54.840 0.030 0.000 0.813 -1 L CB 0.000 42.078 42.059 0.032 0.000 0.961 0 Q N 0.979 120.803 119.800 0.039 0.000 2.322 0 Q HA 0.210 4.515 4.340 -0.058 0.000 0.256 0 Q C 0.760 176.772 176.000 0.021 0.000 0.960 0 Q CA -0.268 55.558 55.803 0.040 0.000 0.934 0 Q CB 1.861 30.637 28.738 0.064 0.000 1.200 0 Q HN 0.282 nan 8.270 nan 0.000 0.435 1 M N 3.820 123.430 119.600 0.016 0.000 2.159 1 M HA 0.027 4.472 4.480 -0.058 0.000 0.263 1 M C -0.390 175.903 176.300 -0.011 0.000 1.063 1 M CA 1.756 57.059 55.300 0.006 0.000 1.110 1 M CB 0.444 33.050 32.600 0.010 0.000 1.374 1 M HN 0.549 nan 8.290 nan 0.000 0.411 2 I N -0.137 120.421 120.570 -0.020 0.000 2.534 2 I HA 0.277 4.412 4.170 -0.058 0.000 0.288 2 I C -1.131 174.920 176.117 -0.110 0.000 1.077 2 I CA -0.740 60.528 61.300 -0.054 0.000 1.051 2 I CB 1.940 39.913 38.000 -0.045 0.000 1.234 2 I HN -0.084 nan 8.210 nan 0.000 0.425 3 D N 5.861 126.154 120.400 -0.177 0.000 2.757 3 D HA 0.534 5.139 4.640 -0.058 0.000 0.249 3 D C -1.557 174.496 176.300 -0.413 0.000 1.168 3 D CA -0.192 53.568 54.000 -0.401 0.000 0.870 3 D CB 2.996 43.634 40.800 -0.271 0.000 1.411 3 D HN 0.139 nan 8.370 nan 0.000 0.525 4 V N 4.453 123.990 119.914 -0.627 0.000 2.577 4 V HA 0.322 4.407 4.120 -0.058 0.000 0.303 4 V C -0.582 175.242 176.094 -0.449 0.000 1.042 4 V CA -0.768 61.304 62.300 -0.379 0.000 0.872 4 V CB 2.057 33.786 31.823 -0.156 0.000 0.998 4 V HN 0.545 nan 8.190 nan 0.000 0.423 5 H N 4.285 123.291 119.070 -0.107 0.000 2.511 5 H HA 0.317 4.839 4.556 -0.057 0.000 0.328 5 H C -0.139 175.179 175.328 -0.017 0.000 1.044 5 H CA -0.486 55.557 56.048 -0.009 0.000 1.212 5 H CB 1.776 31.553 29.762 0.024 0.000 1.428 5 H HN 0.749 nan 8.280 nan 0.000 0.483 6 Q N 0.552 120.413 119.800 0.103 0.000 2.395 6 Q HA -0.235 4.070 4.340 -0.058 0.000 0.326 6 Q C -0.203 175.803 176.000 0.010 0.000 1.302 6 Q CA 0.178 56.013 55.803 0.053 0.000 0.949 6 Q CB -1.691 27.093 28.738 0.076 0.000 1.204 6 Q HN 0.405 nan 8.270 nan 0.000 0.444 7 L N 0.383 121.576 121.223 -0.051 0.000 2.513 7 L HA 0.147 4.453 4.340 -0.058 0.000 0.272 7 L C 0.023 176.856 176.870 -0.062 0.000 1.187 7 L CA 1.089 55.870 54.840 -0.098 0.000 0.895 7 L CB 0.480 42.433 42.059 -0.175 0.000 1.147 7 L HN 0.179 nan 8.230 nan 0.000 0.483 8 K N 3.905 124.300 120.400 -0.008 0.000 2.375 8 K HA 0.649 4.934 4.320 -0.058 0.000 0.249 8 K C -1.285 175.313 176.600 -0.004 0.000 0.942 8 K CA -1.155 55.118 56.287 -0.024 0.000 0.806 8 K CB 2.129 34.621 32.500 -0.013 0.000 1.227 8 K HN 0.333 nan 8.250 nan 0.000 0.430 9 K N 0.732 121.093 120.400 -0.066 0.000 2.550 9 K HA 0.377 4.662 4.320 -0.058 0.000 0.252 9 K C -1.793 174.685 176.600 -0.203 0.000 0.943 9 K CA -0.315 55.894 56.287 -0.130 0.000 0.806 9 K CB 1.907 34.341 32.500 -0.110 0.000 1.289 9 K HN 0.514 nan 8.250 nan 0.000 0.435 10 S N 3.104 118.625 115.700 -0.298 0.000 2.548 10 S HA 0.624 5.059 4.470 -0.058 0.000 0.286 10 S C -1.357 172.998 174.600 -0.408 0.000 1.098 10 S CA -0.572 57.485 58.200 -0.238 0.000 0.930 10 S CB 0.606 63.737 63.200 -0.115 0.000 1.070 10 S HN 0.418 nan 8.310 nan 0.000 0.480 11 F N 2.527 122.476 119.950 -0.001 0.000 2.453 11 F HA 0.566 5.058 4.527 -0.059 0.000 0.358 11 F C 1.142 176.940 175.800 -0.003 0.000 1.129 11 F CA 0.222 58.222 58.000 -0.000 0.000 1.200 11 F CB 0.587 39.587 39.000 0.001 0.000 1.431 11 F HN 0.973 nan 8.300 nan 0.000 0.503 12 G N 1.666 110.532 108.800 0.110 0.000 2.536 12 G HA2 -0.328 3.598 3.960 -0.058 0.000 0.277 12 G HA3 -0.328 3.598 3.960 -0.058 0.000 0.277 12 G C 0.918 175.845 174.900 0.046 0.000 1.155 12 G CA 0.158 45.301 45.100 0.072 0.000 0.960 12 G HN 0.863 nan 8.290 nan 0.000 0.544 13 S N 0.200 115.928 115.700 0.047 0.000 2.679 13 S HA 0.600 5.036 4.470 -0.058 0.000 0.233 13 S C 0.477 175.099 174.600 0.036 0.000 0.951 13 S CA 0.728 58.947 58.200 0.032 0.000 0.973 13 S CB 0.135 63.351 63.200 0.026 0.000 0.778 13 S HN 1.093 nan 8.310 nan 0.000 0.477 14 L N 1.729 122.984 121.223 0.054 0.000 2.404 14 L HA 0.464 4.769 4.340 -0.058 0.000 0.272 14 L C -0.650 176.248 176.870 0.047 0.000 0.980 14 L CA -0.357 54.517 54.840 0.056 0.000 0.836 14 L CB 1.901 44.009 42.059 0.081 0.000 1.238 14 L HN 0.251 nan 8.230 nan 0.000 0.408 15 E N 3.794 123.997 120.200 0.005 0.000 1.893 15 E HA 0.107 4.422 4.350 -0.058 0.000 0.269 15 E C 0.394 176.969 176.600 -0.041 0.000 1.129 15 E CA -0.314 56.065 56.400 -0.035 0.000 0.904 15 E CB 1.107 30.771 29.700 -0.059 0.000 1.077 15 E HN 0.620 nan 8.360 nan 0.000 0.407 16 V N 4.935 124.854 119.914 0.008 0.000 2.427 16 V HA -0.127 3.959 4.120 -0.058 0.000 0.248 16 V C 0.932 176.989 176.094 -0.063 0.000 1.051 16 V CA 1.168 63.488 62.300 0.034 0.000 1.048 16 V CB -0.243 31.707 31.823 0.211 0.000 0.666 16 V HN 0.621 nan 8.190 nan 0.000 0.456 17 L N 0.147 121.311 121.223 -0.099 0.000 2.341 17 L HA 0.442 4.747 4.340 -0.058 0.000 0.278 17 L C 0.133 176.864 176.870 -0.231 0.000 1.005 17 L CA -0.292 54.449 54.840 -0.167 0.000 0.818 17 L CB 1.786 43.787 42.059 -0.098 0.000 1.259 17 L HN -0.006 nan 8.230 nan 0.000 0.418 18 K N 2.248 122.408 120.400 -0.400 0.000 2.832 18 K HA 0.383 4.668 4.320 -0.058 0.000 0.211 18 K C 0.090 176.538 176.600 -0.253 0.000 1.112 18 K CA -0.261 55.775 56.287 -0.419 0.000 1.108 18 K CB 1.026 33.021 32.500 -0.842 0.000 0.899 18 K HN 0.852 nan 8.250 nan 0.000 0.464 19 G N 2.562 111.269 108.800 -0.154 0.000 3.081 19 G HA2 -0.168 3.757 3.960 -0.058 0.000 0.603 19 G HA3 -0.168 3.757 3.960 -0.058 0.000 0.603 19 G C -0.386 174.481 174.900 -0.055 0.000 1.106 19 G CA -0.618 44.446 45.100 -0.059 0.000 1.001 19 G HN 0.417 nan 8.290 nan 0.000 0.445 20 I N -0.870 119.640 120.570 -0.100 0.000 2.740 20 I HA 0.791 4.926 4.170 -0.058 0.000 0.303 20 I C -0.601 175.452 176.117 -0.107 0.000 1.044 20 I CA -1.520 59.701 61.300 -0.133 0.000 1.064 20 I CB 2.477 40.305 38.000 -0.288 0.000 1.249 20 I HN 0.230 nan 8.210 nan 0.000 0.433 21 N N 4.238 122.891 118.700 -0.078 0.000 2.399 21 N HA 0.595 5.300 4.740 -0.058 0.000 0.280 21 N C -1.354 174.154 175.510 -0.003 0.000 1.008 21 N CA -0.349 52.694 53.050 -0.012 0.000 0.894 21 N CB 2.747 41.276 38.487 0.070 0.000 1.273 21 N HN 0.460 nan 8.380 nan 0.000 0.486 22 V N 2.567 122.467 119.914 -0.023 0.000 2.668 22 V HA 0.345 4.431 4.120 -0.058 0.000 0.304 22 V C -1.286 174.762 176.094 -0.077 0.000 1.071 22 V CA -0.674 61.642 62.300 0.025 0.000 0.894 22 V CB 1.830 33.660 31.823 0.011 0.000 1.008 22 V HN 0.648 nan 8.190 nan 0.000 0.425 23 H N 4.201 123.235 119.070 -0.061 0.000 3.013 23 H HA 0.669 5.191 4.556 -0.057 0.000 0.326 23 H C -0.816 174.502 175.328 -0.018 0.000 0.973 23 H CA -0.394 55.620 56.048 -0.056 0.000 1.369 23 H CB 1.539 31.258 29.762 -0.072 0.000 1.598 23 H HN 0.540 nan 8.280 nan 0.000 0.518 24 I N 3.461 124.072 120.570 0.067 0.000 2.389 24 I HA 0.396 4.531 4.170 -0.058 0.000 0.288 24 I C -0.150 175.993 176.117 0.043 0.000 0.999 24 I CA -1.012 60.321 61.300 0.055 0.000 1.129 24 I CB 1.333 39.362 38.000 0.047 0.000 1.288 24 I HN 0.344 nan 8.210 nan 0.000 0.444 25 R N 3.793 124.318 120.500 0.042 0.000 2.582 25 R HA 0.184 4.489 4.340 -0.058 0.000 0.271 25 R C 0.111 176.427 176.300 0.027 0.000 1.078 25 R CA -0.558 55.562 56.100 0.033 0.000 1.127 25 R CB 0.312 30.629 30.300 0.029 0.000 1.038 25 R HN 0.523 nan 8.270 nan 0.000 0.500 26 E N 0.838 121.052 120.200 0.024 0.000 2.442 26 E HA 0.028 4.343 4.350 -0.058 0.000 0.262 26 E C 0.543 177.156 176.600 0.023 0.000 1.004 26 E CA 1.041 57.455 56.400 0.022 0.000 0.928 26 E CB 0.240 29.953 29.700 0.021 0.000 0.937 26 E HN 0.742 nan 8.360 nan 0.000 0.446 27 G N 3.478 112.293 108.800 0.026 0.000 2.184 27 G HA2 -0.351 3.574 3.960 -0.058 0.000 0.264 27 G HA3 -0.351 3.574 3.960 -0.058 0.000 0.264 27 G C 0.152 175.066 174.900 0.024 0.000 0.975 27 G CA 0.626 45.741 45.100 0.026 0.000 0.642 27 G HN 0.637 nan 8.290 nan 0.000 0.536 28 E N 0.095 120.310 120.200 0.027 0.000 2.283 28 E HA 0.494 4.809 4.350 -0.058 0.000 0.278 28 E C -0.167 176.454 176.600 0.035 0.000 1.027 28 E CA -0.649 55.766 56.400 0.024 0.000 0.843 28 E CB 1.115 30.831 29.700 0.026 0.000 1.062 28 E HN 0.096 nan 8.360 nan 0.000 0.401 29 V N 5.499 125.428 119.914 0.024 0.000 2.328 29 V HA 0.215 4.300 4.120 -0.058 0.000 0.278 29 V C -0.351 175.769 176.094 0.044 0.000 1.021 29 V CA -0.676 61.648 62.300 0.040 0.000 0.838 29 V CB 1.301 33.127 31.823 0.005 0.000 0.999 29 V HN 0.457 nan 8.190 nan 0.000 0.447 30 V N 6.036 125.995 119.914 0.075 0.000 2.417 30 V HA 0.472 4.557 4.120 -0.058 0.000 0.291 30 V C -0.045 176.114 176.094 0.109 0.000 1.024 30 V CA -0.623 61.724 62.300 0.078 0.000 0.861 30 V CB 1.889 33.763 31.823 0.085 0.000 0.985 30 V HN 0.564 nan 8.190 nan 0.000 0.436 31 V N 5.634 125.609 119.914 0.101 0.000 2.435 31 V HA 0.484 4.570 4.120 -0.058 0.000 0.290 31 V C -0.120 176.033 176.094 0.099 0.000 1.030 31 V CA -0.503 61.876 62.300 0.131 0.000 0.881 31 V CB 1.971 33.901 31.823 0.178 0.000 0.983 31 V HN 0.622 nan 8.190 nan 0.000 0.445 32 V N 6.606 126.574 119.914 0.091 0.000 2.459 32 V HA 0.611 4.696 4.120 -0.058 0.000 0.295 32 V C -0.120 175.992 176.094 0.029 0.000 1.029 32 V CA -0.384 61.959 62.300 0.071 0.000 0.874 32 V CB 1.563 33.444 31.823 0.097 0.000 0.985 32 V HN 0.817 nan 8.190 nan 0.000 0.438 33 I N 1.510 122.130 120.570 0.083 0.000 3.145 33 I HA 1.114 5.249 4.170 -0.058 0.000 0.313 33 I C -0.038 176.195 176.117 0.194 0.000 1.122 33 I CA -0.804 60.577 61.300 0.136 0.000 0.987 33 I CB 2.625 40.846 38.000 0.369 0.000 1.236 33 I HN 0.839 nan 8.210 nan 0.000 0.453 34 G N 1.811 110.746 108.800 0.226 0.000 2.337 34 G HA2 0.256 4.181 3.960 -0.058 0.000 0.310 34 G HA3 0.256 4.181 3.960 -0.058 0.000 0.310 34 G C -3.429 171.193 174.900 -0.463 0.000 1.534 34 G CA -0.788 43.947 45.100 -0.608 0.000 0.982 34 G HN 0.605 nan 8.290 nan 0.000 0.672 35 P HA 0.317 nan 4.420 nan 0.000 0.270 35 P C 0.544 177.844 177.300 -0.001 0.000 1.223 35 P CA 0.104 63.195 63.100 -0.015 0.000 0.785 35 P CB 1.137 32.863 31.700 0.042 0.000 0.923 36 S N 0.571 116.304 115.700 0.055 0.000 2.546 36 S HA 0.287 4.722 4.470 -0.058 0.000 0.290 36 S C 1.438 176.046 174.600 0.014 0.000 1.290 36 S CA 1.065 59.286 58.200 0.036 0.000 1.069 36 S CB -1.536 61.688 63.200 0.039 0.000 0.846 36 S HN 0.912 nan 8.310 nan 0.000 0.495 37 G N 2.974 111.778 108.800 0.008 0.000 2.157 37 G HA2 -0.292 3.633 3.960 -0.058 0.000 0.248 37 G HA3 -0.292 3.633 3.960 -0.058 0.000 0.248 37 G C 0.757 175.644 174.900 -0.021 0.000 0.979 37 G CA 0.726 45.826 45.100 -0.001 0.000 0.650 37 G HN 1.587 nan 8.290 nan 0.000 0.529 38 S N -0.192 115.478 115.700 -0.049 0.000 2.607 38 S HA 0.402 4.838 4.470 -0.058 0.000 0.224 38 S C 2.079 176.627 174.600 -0.086 0.000 0.969 38 S CA 1.226 59.363 58.200 -0.105 0.000 0.927 38 S CB 0.118 63.199 63.200 -0.198 0.000 0.772 38 S HN 2.347 nan 8.310 nan 0.000 0.533 39 G N 1.478 110.266 108.800 -0.020 0.000 2.132 39 G HA2 -0.271 3.654 3.960 -0.058 0.000 0.234 39 G HA3 -0.271 3.654 3.960 -0.058 0.000 0.234 39 G C 0.701 175.640 174.900 0.065 0.000 0.989 39 G CA 0.384 45.499 45.100 0.025 0.000 0.676 39 G HN 0.529 nan 8.290 nan 0.000 0.522 40 K N 0.265 120.699 120.400 0.056 0.000 2.026 40 K HA -0.006 4.279 4.320 -0.058 0.000 0.208 40 K C 2.626 179.319 176.600 0.155 0.000 1.048 40 K CA 1.590 57.944 56.287 0.111 0.000 0.929 40 K CB -0.269 32.283 32.500 0.087 0.000 0.713 40 K HN 0.300 nan 8.250 nan 0.000 0.439 41 S N 0.538 116.308 115.700 0.117 0.000 2.383 41 S HA -0.103 4.332 4.470 -0.058 0.000 0.227 41 S C 2.014 176.689 174.600 0.125 0.000 1.026 41 S CA 1.526 59.792 58.200 0.110 0.000 0.981 41 S CB -0.272 62.988 63.200 0.100 0.000 0.818 41 S HN 0.335 nan 8.310 nan 0.000 0.472 42 T N 1.888 116.536 114.554 0.157 0.000 2.746 42 T HA -0.086 4.229 4.350 -0.058 0.000 0.267 42 T C 1.419 176.235 174.700 0.194 0.000 1.039 42 T CA 1.209 63.432 62.100 0.205 0.000 1.142 42 T CB -0.411 68.621 68.868 0.273 0.000 0.866 42 T HN 0.420 nan 8.240 nan 0.000 0.444 43 F N 1.998 121.962 119.950 0.023 0.000 2.075 43 F HA -0.012 4.483 4.527 -0.053 0.000 0.297 43 F C 1.918 177.708 175.800 -0.017 0.000 1.113 43 F CA 1.000 58.987 58.000 -0.022 0.000 1.218 43 F CB -0.775 38.198 39.000 -0.045 0.000 0.984 43 F HN 0.060 nan 8.300 nan 0.000 0.472 44 L N -0.052 121.063 121.223 -0.180 0.000 2.046 44 L HA -0.216 4.089 4.340 -0.058 0.000 0.208 44 L C 2.681 179.444 176.870 -0.177 0.000 1.077 44 L CA 1.476 56.143 54.840 -0.289 0.000 0.747 44 L CB -0.722 41.250 42.059 -0.145 0.000 0.896 44 L HN 0.079 nan 8.230 nan 0.000 0.432 45 R N -0.925 119.554 120.500 -0.034 0.000 2.152 45 R HA -0.131 4.174 4.340 -0.058 0.000 0.232 45 R C 2.320 178.631 176.300 0.019 0.000 1.117 45 R CA 1.388 57.508 56.100 0.034 0.000 0.981 45 R CB -0.441 29.925 30.300 0.111 0.000 0.870 45 R HN 0.439 nan 8.270 nan 0.000 0.451 46 C N 0.272 119.566 119.300 -0.010 0.000 2.467 46 C HA 0.062 4.487 4.460 -0.058 0.000 0.279 46 C C 2.481 177.427 174.990 -0.072 0.000 1.347 46 C CA 0.186 59.218 59.018 0.022 0.000 1.748 46 C CB -0.669 27.086 27.740 0.024 0.000 1.977 46 C HN 0.442 nan 8.230 nan 0.000 0.501 47 L N 1.674 122.759 121.223 -0.231 0.000 2.131 47 L HA -0.108 4.197 4.340 -0.058 0.000 0.210 47 L C 1.370 178.159 176.870 -0.135 0.000 1.092 47 L CA 1.729 56.417 54.840 -0.253 0.000 0.759 47 L CB -0.644 41.162 42.059 -0.421 0.000 0.903 47 L HN 0.670 nan 8.230 nan 0.000 0.435 48 N N -0.698 117.941 118.700 -0.101 0.000 2.635 48 N HA 0.264 4.969 4.740 -0.058 0.000 0.307 48 N C -0.031 175.475 175.510 -0.007 0.000 1.433 48 N CA -0.446 52.570 53.050 -0.057 0.000 0.973 48 N CB 0.303 38.746 38.487 -0.073 0.000 1.304 48 N HN 0.051 nan 8.380 nan 0.000 0.507 49 L N -0.027 121.205 121.223 0.016 0.000 3.833 49 L HA -0.258 4.048 4.340 -0.058 0.000 0.447 49 L C 0.524 177.421 176.870 0.045 0.000 1.213 49 L CA 0.287 55.154 54.840 0.044 0.000 0.801 49 L CB -1.089 40.990 42.059 0.032 0.000 1.676 49 L HN 0.669 nan 8.230 nan 0.000 0.883 50 L N -1.354 119.903 121.223 0.057 0.000 2.575 50 L HA 0.236 4.541 4.340 -0.058 0.000 0.228 50 L C 0.970 177.889 176.870 0.081 0.000 1.075 50 L CA 0.229 55.110 54.840 0.068 0.000 0.867 50 L CB 0.479 42.593 42.059 0.092 0.000 1.097 50 L HN 0.379 nan 8.230 nan 0.000 0.485 51 E N -0.356 119.904 120.200 0.100 0.000 2.340 51 E HA 0.279 4.594 4.350 -0.058 0.000 0.273 51 E C -1.535 175.142 176.600 0.128 0.000 0.891 51 E CA -0.602 55.874 56.400 0.127 0.000 0.757 51 E CB 1.984 31.793 29.700 0.182 0.000 1.231 51 E HN -0.129 nan 8.360 nan 0.000 0.439 52 D N 1.685 122.134 120.400 0.082 0.000 2.217 52 D HA 0.391 4.997 4.640 -0.058 0.000 0.248 52 D C -0.962 175.373 176.300 0.057 0.000 1.008 52 D CA -0.420 53.592 54.000 0.020 0.000 0.914 52 D CB 0.519 41.268 40.800 -0.086 0.000 1.182 52 D HN 0.345 nan 8.370 nan 0.000 0.451 53 F N 0.055 119.975 119.950 -0.050 0.000 2.523 53 F HA 0.525 5.017 4.527 -0.059 0.000 0.329 53 F C 0.899 176.655 175.800 -0.072 0.000 1.061 53 F CA -0.768 57.190 58.000 -0.070 0.000 0.967 53 F CB 0.917 39.897 39.000 -0.034 0.000 1.218 53 F HN 0.106 nan 8.300 nan 0.000 0.480 54 D N 0.500 120.954 120.400 0.090 0.000 2.154 54 D HA 0.032 4.637 4.640 -0.058 0.000 0.211 54 D C -0.014 176.325 176.300 0.064 0.000 0.977 54 D CA 1.170 55.171 54.000 0.001 0.000 0.869 54 D CB 0.057 40.840 40.800 -0.028 0.000 1.022 54 D HN 0.683 nan 8.370 nan 0.000 0.461 55 E N -0.613 119.675 120.200 0.146 0.000 2.334 55 E HA 0.518 4.833 4.350 -0.058 0.000 0.256 55 E C 0.101 176.845 176.600 0.240 0.000 0.958 55 E CA -0.807 55.681 56.400 0.147 0.000 0.821 55 E CB 2.208 31.950 29.700 0.070 0.000 1.269 55 E HN 0.191 nan 8.360 nan 0.000 0.413 56 G N 0.836 109.739 108.800 0.173 0.000 2.828 56 G HA2 -0.189 3.736 3.960 -0.058 0.000 0.463 56 G HA3 -0.189 3.736 3.960 -0.058 0.000 0.463 56 G C -0.924 174.123 174.900 0.246 0.000 1.394 56 G CA -0.050 45.138 45.100 0.146 0.000 0.862 56 G HN 0.650 nan 8.290 nan 0.000 0.540 57 E N -1.502 118.783 120.200 0.142 0.000 2.367 57 E HA 0.732 5.048 4.350 -0.058 0.000 0.273 57 E C -0.905 175.678 176.600 -0.027 0.000 0.903 57 E CA -1.266 55.246 56.400 0.187 0.000 0.764 57 E CB 2.237 32.052 29.700 0.192 0.000 1.252 57 E HN 0.673 nan 8.360 nan 0.000 0.446 58 I N 2.890 123.448 120.570 -0.020 0.000 2.410 58 I HA 0.364 4.499 4.170 -0.058 0.000 0.286 58 I C -0.409 175.719 176.117 0.018 0.000 1.009 58 I CA -1.026 60.209 61.300 -0.109 0.000 1.111 58 I CB 1.474 39.313 38.000 -0.267 0.000 1.262 58 I HN 0.558 nan 8.210 nan 0.000 0.443 59 I N 6.504 127.069 120.570 -0.008 0.000 2.411 59 I HA 0.575 4.711 4.170 -0.058 0.000 0.284 59 I C -0.616 175.491 176.117 -0.017 0.000 1.012 59 I CA -0.660 60.650 61.300 0.015 0.000 1.119 59 I CB 1.502 39.527 38.000 0.042 0.000 1.261 59 I HN 0.449 nan 8.210 nan 0.000 0.448 60 I N 2.538 123.101 120.570 -0.011 0.000 2.339 60 I HA 0.540 4.676 4.170 -0.058 0.000 0.290 60 I C -0.135 175.978 176.117 -0.007 0.000 0.994 60 I CA -0.296 60.991 61.300 -0.022 0.000 1.191 60 I CB 1.430 39.409 38.000 -0.035 0.000 1.343 60 I HN 0.731 nan 8.210 nan 0.000 0.458 61 D N 4.774 125.172 120.400 -0.004 0.000 2.907 61 D HA -0.173 4.432 4.640 -0.058 0.000 0.226 61 D C 1.129 177.436 176.300 0.012 0.000 1.141 61 D CA 1.738 55.741 54.000 0.005 0.000 0.779 61 D CB -0.993 39.809 40.800 0.003 0.000 1.095 61 D HN 1.386 nan 8.370 nan 0.000 0.430 62 G N -1.422 107.387 108.800 0.015 0.000 2.179 62 G HA2 -0.294 3.631 3.960 -0.058 0.000 0.260 62 G HA3 -0.294 3.631 3.960 -0.058 0.000 0.260 62 G C 0.189 175.104 174.900 0.025 0.000 0.977 62 G CA 0.260 45.375 45.100 0.024 0.000 0.641 62 G HN 0.512 nan 8.290 nan 0.000 0.533 63 I N 1.676 122.260 120.570 0.022 0.000 2.330 63 I HA 0.309 4.444 4.170 -0.058 0.000 0.286 63 I C 0.271 176.409 176.117 0.036 0.000 1.025 63 I CA -1.840 59.476 61.300 0.026 0.000 1.197 63 I CB 1.272 39.283 38.000 0.020 0.000 1.358 63 I HN 0.163 nan 8.210 nan 0.000 0.467 64 N N 6.479 125.206 118.700 0.045 0.000 2.438 64 N HA 0.047 4.752 4.740 -0.058 0.000 0.267 64 N C 1.055 176.608 175.510 0.072 0.000 1.222 64 N CA 0.180 53.270 53.050 0.067 0.000 0.930 64 N CB 0.891 39.417 38.487 0.065 0.000 1.083 64 N HN 0.572 nan 8.380 nan 0.000 0.476 65 L N 2.831 124.119 121.223 0.109 0.000 2.353 65 L HA -0.117 4.188 4.340 -0.058 0.000 0.220 65 L C 1.672 178.583 176.870 0.068 0.000 1.133 65 L CA 0.892 55.797 54.840 0.108 0.000 0.798 65 L CB -0.219 41.957 42.059 0.195 0.000 0.922 65 L HN 0.400 nan 8.230 nan 0.000 0.445 66 K N 0.262 120.705 120.400 0.072 0.000 2.353 66 K HA 0.261 4.546 4.320 -0.058 0.000 0.195 66 K C 0.734 177.337 176.600 0.006 0.000 1.031 66 K CA 0.084 56.373 56.287 0.004 0.000 1.079 66 K CB 0.355 32.852 32.500 -0.004 0.000 0.857 66 K HN 0.100 nan 8.250 nan 0.000 0.535 67 A N 3.165 125.999 122.820 0.024 0.000 2.548 67 A HA -0.011 4.274 4.320 -0.058 0.000 0.247 67 A C 1.298 178.884 177.584 0.004 0.000 1.067 67 A CA -0.061 51.985 52.037 0.016 0.000 0.757 67 A CB 0.350 19.363 19.000 0.022 0.000 0.996 67 A HN 0.122 nan 8.150 nan 0.000 0.504 68 K N 2.904 123.304 120.400 -0.001 0.000 2.089 68 K HA -0.252 4.033 4.320 -0.058 0.000 0.210 68 K C 0.906 177.504 176.600 -0.003 0.000 1.048 68 K CA 2.107 58.390 56.287 -0.006 0.000 0.926 68 K CB -0.684 31.812 32.500 -0.006 0.000 0.714 68 K HN 0.852 nan 8.250 nan 0.000 0.448 69 D N 1.537 121.938 120.400 0.001 0.000 2.107 69 D HA -0.117 4.488 4.640 -0.058 0.000 0.204 69 D C 0.325 176.627 176.300 0.004 0.000 0.978 69 D CA 1.060 55.062 54.000 0.002 0.000 0.852 69 D CB -1.652 39.151 40.800 0.005 0.000 1.008 69 D HN 0.318 nan 8.370 nan 0.000 0.458 70 T N -0.035 114.523 114.554 0.007 0.000 2.343 70 T HA -0.235 4.081 4.350 -0.058 0.000 0.183 70 T C 0.169 174.873 174.700 0.007 0.000 1.034 70 T CA 0.096 62.202 62.100 0.009 0.000 1.198 70 T CB -0.832 68.046 68.868 0.015 0.000 0.977 70 T HN 0.320 nan 8.240 nan 0.000 0.433 71 N N 3.394 122.097 118.700 0.006 0.000 2.405 71 N HA 0.122 4.827 4.740 -0.058 0.000 0.260 71 N C 1.148 176.660 175.510 0.004 0.000 1.152 71 N CA -0.484 52.568 53.050 0.004 0.000 0.948 71 N CB 0.063 38.553 38.487 0.004 0.000 1.111 71 N HN 0.708 nan 8.380 nan 0.000 0.485 72 L N 2.208 123.433 121.223 0.003 0.000 2.353 72 L HA -0.108 4.197 4.340 -0.058 0.000 0.220 72 L C 1.206 178.077 176.870 0.002 0.000 1.133 72 L CA 0.570 55.413 54.840 0.005 0.000 0.798 72 L CB -0.325 41.736 42.059 0.003 0.000 0.922 72 L HN 0.608 nan 8.230 nan 0.000 0.445 73 N N 0.245 118.945 118.700 -0.001 0.000 2.368 73 N HA -0.120 4.585 4.740 -0.058 0.000 0.176 73 N C 1.792 177.298 175.510 -0.008 0.000 1.021 73 N CA 0.631 53.678 53.050 -0.005 0.000 0.888 73 N CB 0.064 38.547 38.487 -0.006 0.000 0.995 73 N HN 0.187 nan 8.380 nan 0.000 0.437 74 K N 1.683 122.080 120.400 -0.004 0.000 2.097 74 K HA -0.001 4.284 4.320 -0.058 0.000 0.206 74 K C 1.764 178.360 176.600 -0.007 0.000 1.049 74 K CA 0.801 57.086 56.287 -0.005 0.000 0.933 74 K CB -0.354 32.147 32.500 0.002 0.000 0.717 74 K HN -0.141 nan 8.250 nan 0.000 0.442 75 V N 1.358 121.270 119.914 -0.004 0.000 2.237 75 V HA -0.263 3.822 4.120 -0.058 0.000 0.245 75 V C 2.384 178.468 176.094 -0.016 0.000 1.046 75 V CA 2.251 64.547 62.300 -0.006 0.000 1.007 75 V CB -0.510 31.314 31.823 0.002 0.000 0.638 75 V HN 0.359 nan 8.190 nan 0.000 0.445 76 R N -0.111 120.381 120.500 -0.013 0.000 2.119 76 R HA -0.253 4.052 4.340 -0.058 0.000 0.246 76 R C 2.243 178.525 176.300 -0.031 0.000 1.146 76 R CA 2.041 58.130 56.100 -0.019 0.000 0.962 76 R CB -0.465 29.829 30.300 -0.010 0.000 0.863 76 R HN 0.634 nan 8.270 nan 0.000 0.442 77 E N 0.442 120.623 120.200 -0.031 0.000 2.160 77 E HA -0.186 4.129 4.350 -0.058 0.000 0.195 77 E C 1.490 178.062 176.600 -0.046 0.000 0.991 77 E CA 1.110 57.483 56.400 -0.045 0.000 0.810 77 E CB 0.065 29.739 29.700 -0.043 0.000 0.742 77 E HN 0.468 nan 8.360 nan 0.000 0.466 78 E N 0.076 120.256 120.200 -0.034 0.000 2.474 78 E HA 0.035 4.350 4.350 -0.058 0.000 0.194 78 E C -0.359 176.217 176.600 -0.040 0.000 1.041 78 E CA 0.050 56.432 56.400 -0.030 0.000 0.874 78 E CB 0.897 30.587 29.700 -0.017 0.000 0.914 78 E HN -0.018 nan 8.360 nan 0.000 0.498 79 V N 1.199 121.082 119.914 -0.052 0.000 2.409 79 V HA 0.458 4.543 4.120 -0.058 0.000 0.291 79 V C 0.358 176.395 176.094 -0.094 0.000 1.020 79 V CA -0.807 61.449 62.300 -0.073 0.000 0.848 79 V CB 1.545 33.323 31.823 -0.076 0.000 0.990 79 V HN 0.109 nan 8.190 nan 0.000 0.430 80 G N 3.733 112.457 108.800 -0.126 0.000 2.441 80 G HA2 0.770 4.696 3.960 -0.058 0.000 0.334 80 G HA3 0.770 4.696 3.960 -0.058 0.000 0.334 80 G C -1.028 173.711 174.900 -0.268 0.000 1.161 80 G CA -0.665 44.336 45.100 -0.166 0.000 0.935 80 G HN 0.628 nan 8.290 nan 0.000 0.488 81 M N 1.306 120.720 119.600 -0.310 0.000 2.378 81 M HA 0.563 5.009 4.480 -0.058 0.000 0.289 81 M C -1.736 174.212 176.300 -0.587 0.000 1.136 81 M CA -0.619 54.371 55.300 -0.517 0.000 0.917 81 M CB 2.469 34.744 32.600 -0.541 0.000 1.669 81 M HN 0.291 nan 8.290 nan 0.000 0.461 82 V N 5.107 124.566 119.914 -0.759 0.000 2.444 82 V HA 0.528 4.613 4.120 -0.058 0.000 0.294 82 V C -0.807 174.997 176.094 -0.482 0.000 1.022 82 V CA -0.434 61.568 62.300 -0.497 0.000 0.850 82 V CB 1.502 33.041 31.823 -0.474 0.000 0.992 82 V HN 0.748 nan 8.190 nan 0.000 0.426 83 F N 1.587 121.495 119.950 -0.070 0.000 2.375 83 F HA 0.319 4.790 4.527 -0.093 0.000 0.317 83 F C 1.695 177.499 175.800 0.007 0.000 1.124 83 F CA -0.222 57.771 58.000 -0.013 0.000 1.050 83 F CB 0.737 39.744 39.000 0.012 0.000 1.314 83 F HN 0.502 nan 8.300 nan 0.000 0.511 84 Q N 0.100 120.036 119.800 0.227 0.000 2.124 84 Q HA -0.052 4.253 4.340 -0.058 0.000 0.202 84 Q C 0.180 176.209 176.000 0.048 0.000 0.977 84 Q CA 1.603 57.476 55.803 0.117 0.000 0.850 84 Q CB 0.336 29.144 28.738 0.116 0.000 0.901 84 Q HN 0.646 nan 8.270 nan 0.000 0.429 85 R N -2.869 117.665 120.500 0.057 0.000 2.909 85 R HA 0.262 4.567 4.340 -0.058 0.000 0.262 85 R C -0.688 175.555 176.300 -0.094 0.000 1.095 85 R CA -0.440 55.539 56.100 -0.201 0.000 0.965 85 R CB 0.622 30.557 30.300 -0.609 0.000 1.300 85 R HN 0.135 nan 8.270 nan 0.000 0.442 86 F N 0.362 120.299 119.950 -0.022 0.000 3.004 86 F HA -0.266 4.224 4.527 -0.062 0.000 0.264 86 F C 0.413 176.148 175.800 -0.108 0.000 0.979 86 F CA 0.422 58.378 58.000 -0.072 0.000 0.896 86 F CB -1.696 37.239 39.000 -0.110 0.000 0.813 86 F HN 0.577 nan 8.300 nan 0.000 0.804 87 N N -0.381 118.325 118.700 0.009 0.000 2.373 87 N HA 0.139 4.844 4.740 -0.058 0.000 0.181 87 N C 0.107 175.543 175.510 -0.123 0.000 1.082 87 N CA 0.154 53.197 53.050 -0.011 0.000 0.885 87 N CB 0.389 38.889 38.487 0.023 0.000 0.977 87 N HN 0.086 nan 8.380 nan 0.000 0.462 88 L N -0.186 120.965 121.223 -0.121 0.000 2.301 88 L HA 0.457 4.762 4.340 -0.058 0.000 0.264 88 L C -0.566 176.208 176.870 -0.159 0.000 1.016 88 L CA -0.793 53.949 54.840 -0.162 0.000 0.821 88 L CB 0.308 42.340 42.059 -0.044 0.000 1.346 88 L HN -0.087 nan 8.230 nan 0.000 0.429 89 F N 3.000 122.966 119.950 0.026 0.000 2.404 89 F HA 0.337 4.848 4.527 -0.025 0.000 0.358 89 F C -1.136 174.692 175.800 0.047 0.000 1.120 89 F CA -1.712 56.314 58.000 0.044 0.000 1.144 89 F CB 0.640 39.565 39.000 -0.125 0.000 1.133 89 F HN 0.334 nan 8.300 nan 0.000 0.495 90 P HA -0.175 nan 4.420 nan 0.000 0.226 90 P C 0.932 178.426 177.300 0.324 0.000 1.153 90 P CA 1.454 64.718 63.100 0.273 0.000 0.777 90 P CB -0.155 31.680 31.700 0.224 0.000 0.794 91 H N -0.701 118.514 119.070 0.242 0.000 2.533 91 H HA 0.285 4.807 4.556 -0.056 0.000 0.271 91 H C 0.775 176.306 175.328 0.338 0.000 1.000 91 H CA -0.183 55.991 56.048 0.211 0.000 1.149 91 H CB -0.663 29.160 29.762 0.101 0.000 1.375 91 H HN 0.216 nan 8.280 nan 0.000 0.582 92 M N -0.187 119.438 119.600 0.042 0.000 2.631 92 M HA 0.454 4.900 4.480 -0.058 0.000 0.288 92 M C -0.335 175.828 176.300 -0.228 0.000 1.260 92 M CA -1.127 54.159 55.300 -0.024 0.000 0.842 92 M CB 2.190 34.660 32.600 -0.216 0.000 1.743 92 M HN -0.059 nan 8.290 nan 0.000 0.461 93 T N -1.061 113.209 114.554 -0.473 0.000 2.802 93 T HA 0.235 4.551 4.350 -0.058 0.000 0.305 93 T C 1.135 175.680 174.700 -0.258 0.000 1.053 93 T CA -0.722 61.038 62.100 -0.567 0.000 1.058 93 T CB 0.886 69.508 68.868 -0.410 0.000 0.988 93 T HN 0.499 nan 8.240 nan 0.000 0.539 94 V N 1.562 121.344 119.914 -0.220 0.000 2.282 94 V HA -0.141 3.944 4.120 -0.058 0.000 0.249 94 V C 2.514 178.540 176.094 -0.114 0.000 1.057 94 V CA 2.039 64.262 62.300 -0.129 0.000 1.032 94 V CB -1.040 30.711 31.823 -0.119 0.000 0.645 94 V HN 0.834 nan 8.190 nan 0.000 0.447 95 L N 0.689 121.818 121.223 -0.157 0.000 1.989 95 L HA -0.218 4.087 4.340 -0.058 0.000 0.211 95 L C 2.096 178.929 176.870 -0.062 0.000 1.071 95 L CA 2.411 57.179 54.840 -0.121 0.000 0.749 95 L CB -0.996 40.961 42.059 -0.170 0.000 0.890 95 L HN 0.402 nan 8.230 nan 0.000 0.431 96 N N -0.672 117.988 118.700 -0.067 0.000 2.205 96 N HA -0.206 4.499 4.740 -0.058 0.000 0.186 96 N C 1.554 177.063 175.510 -0.003 0.000 1.015 96 N CA 1.116 54.144 53.050 -0.037 0.000 0.862 96 N CB -0.234 38.217 38.487 -0.060 0.000 0.986 96 N HN 0.473 nan 8.380 nan 0.000 0.429 97 N N 1.023 119.727 118.700 0.007 0.000 2.120 97 N HA -0.076 4.629 4.740 -0.058 0.000 0.188 97 N C 1.673 177.217 175.510 0.056 0.000 1.024 97 N CA 0.934 54.035 53.050 0.086 0.000 0.852 97 N CB 0.016 38.529 38.487 0.044 0.000 1.003 97 N HN 0.304 nan 8.380 nan 0.000 0.424 98 I N 0.617 121.193 120.570 0.010 0.000 2.353 98 I HA -0.161 3.975 4.170 -0.058 0.000 0.248 98 I C 2.280 178.401 176.117 0.006 0.000 1.119 98 I CA 1.134 62.436 61.300 0.002 0.000 1.417 98 I CB -0.405 37.590 38.000 -0.008 0.000 1.078 98 I HN 0.193 nan 8.210 nan 0.000 0.421 99 T N -1.021 113.543 114.554 0.016 0.000 3.067 99 T HA 0.015 4.331 4.350 -0.058 0.000 0.257 99 T C 1.796 176.502 174.700 0.011 0.000 1.105 99 T CA 0.026 62.141 62.100 0.025 0.000 1.104 99 T CB -0.260 68.637 68.868 0.049 0.000 0.925 99 T HN 0.151 nan 8.240 nan 0.000 0.498 100 L N 2.066 123.302 121.223 0.022 0.000 1.978 100 L HA -0.062 4.244 4.340 -0.058 0.000 0.218 100 L C 2.823 179.695 176.870 0.002 0.000 1.075 100 L CA 2.390 57.245 54.840 0.024 0.000 0.767 100 L CB -1.059 41.050 42.059 0.083 0.000 0.890 100 L HN 0.371 nan 8.230 nan 0.000 0.434 101 A N -1.062 121.753 122.820 -0.008 0.000 1.930 101 A HA 0.028 4.313 4.320 -0.058 0.000 0.215 101 A C -0.016 177.475 177.584 -0.154 0.000 1.176 101 A CA 1.246 53.250 52.037 -0.056 0.000 0.632 101 A CB -1.801 17.170 19.000 -0.049 0.000 0.819 101 A HN 0.442 nan 8.150 nan 0.000 0.445 102 P HA -0.103 nan 4.420 nan 0.000 0.218 102 P C 1.637 178.748 177.300 -0.315 0.000 1.149 102 P CA 1.131 63.948 63.100 -0.471 0.000 0.817 102 P CB -0.081 31.328 31.700 -0.485 0.000 0.785 103 M N -1.279 118.269 119.600 -0.088 0.000 2.134 103 M HA -0.105 4.340 4.480 -0.058 0.000 0.262 103 M C 2.213 178.509 176.300 -0.007 0.000 1.076 103 M CA 1.595 56.905 55.300 0.017 0.000 1.143 103 M CB -0.490 32.139 32.600 0.048 0.000 1.346 103 M HN -0.241 nan 8.290 nan 0.000 0.421 104 K N 0.653 121.037 120.400 -0.026 0.000 2.001 104 K HA -0.071 4.214 4.320 -0.058 0.000 0.208 104 K C 1.492 178.072 176.600 -0.034 0.000 1.048 104 K CA 1.682 57.957 56.287 -0.020 0.000 0.932 104 K CB -0.618 31.873 32.500 -0.016 0.000 0.715 104 K HN 0.117 nan 8.250 nan 0.000 0.437 105 V N 1.302 121.175 119.914 -0.069 0.000 2.488 105 V HA -0.055 4.031 4.120 -0.058 0.000 0.246 105 V C 1.915 177.946 176.094 -0.106 0.000 1.046 105 V CA 1.593 63.845 62.300 -0.080 0.000 1.053 105 V CB -0.420 31.346 31.823 -0.096 0.000 0.679 105 V HN 0.289 nan 8.190 nan 0.000 0.458 106 R N -0.290 120.093 120.500 -0.195 0.000 2.362 106 R HA 0.213 4.518 4.340 -0.058 0.000 0.227 106 R C 0.584 176.886 176.300 0.003 0.000 0.905 106 R CA -0.218 55.748 56.100 -0.223 0.000 1.067 106 R CB -0.065 29.795 30.300 -0.732 0.000 1.078 106 R HN 0.426 nan 8.270 nan 0.000 0.516 107 K N 0.353 120.773 120.400 0.033 0.000 3.020 107 K HA -0.166 4.119 4.320 -0.058 0.000 0.266 107 K C -0.764 175.995 176.600 0.265 0.000 1.067 107 K CA 0.688 57.049 56.287 0.123 0.000 0.780 107 K CB -0.882 31.679 32.500 0.102 0.000 1.220 107 K HN 0.131 nan 8.250 nan 0.000 0.483 108 W N 1.022 122.327 121.300 0.007 0.000 2.190 108 W HA 0.182 4.811 4.660 -0.052 0.000 0.330 108 W C -1.764 174.759 176.519 0.006 0.000 1.299 108 W CA -2.088 55.261 57.345 0.007 0.000 1.215 108 W CB -0.405 29.059 29.460 0.007 0.000 1.147 108 W HN -0.067 nan 8.180 nan 0.000 0.563 109 P HA 0.134 nan 4.420 nan 0.000 0.274 109 P C 1.003 178.371 177.300 0.113 0.000 1.231 109 P CA -0.227 62.935 63.100 0.102 0.000 0.790 109 P CB 0.748 32.470 31.700 0.038 0.000 0.951 110 R N 2.430 122.982 120.500 0.086 0.000 2.113 110 R HA -0.265 4.040 4.340 -0.058 0.000 0.244 110 R C 1.902 178.245 176.300 0.071 0.000 1.142 110 R CA 2.246 58.394 56.100 0.080 0.000 0.953 110 R CB -0.541 29.792 30.300 0.056 0.000 0.860 110 R HN 0.549 nan 8.270 nan 0.000 0.438 111 E N 0.058 120.284 120.200 0.044 0.000 2.110 111 E HA -0.263 4.053 4.350 -0.058 0.000 0.193 111 E C 1.851 178.461 176.600 0.018 0.000 0.988 111 E CA 1.524 57.940 56.400 0.027 0.000 0.804 111 E CB -0.005 29.700 29.700 0.008 0.000 0.745 111 E HN 0.360 nan 8.360 nan 0.000 0.458 112 K N 0.031 120.433 120.400 0.004 0.000 2.031 112 K HA -0.102 4.183 4.320 -0.058 0.000 0.205 112 K C 2.112 178.750 176.600 0.062 0.000 1.049 112 K CA 1.081 57.334 56.287 -0.057 0.000 0.939 112 K CB -0.212 32.169 32.500 -0.198 0.000 0.717 112 K HN 0.142 nan 8.250 nan 0.000 0.438 113 A N 1.678 124.630 122.820 0.219 0.000 1.883 113 A HA -0.216 4.070 4.320 -0.058 0.000 0.217 113 A C 1.860 179.555 177.584 0.186 0.000 1.186 113 A CA 1.899 54.141 52.037 0.343 0.000 0.624 113 A CB -0.552 18.614 19.000 0.276 0.000 0.822 113 A HN 0.521 nan 8.150 nan 0.000 0.444 114 E N -0.349 119.917 120.200 0.111 0.000 2.150 114 E HA -0.060 4.255 4.350 -0.058 0.000 0.193 114 E C 2.316 178.949 176.600 0.055 0.000 0.985 114 E CA 0.749 57.191 56.400 0.070 0.000 0.814 114 E CB -0.290 29.444 29.700 0.057 0.000 0.752 114 E HN 0.629 nan 8.360 nan 0.000 0.466 115 A N 2.030 124.878 122.820 0.047 0.000 1.877 115 A HA -0.250 4.035 4.320 -0.058 0.000 0.216 115 A C 2.129 179.738 177.584 0.042 0.000 1.186 115 A CA 1.950 54.003 52.037 0.026 0.000 0.620 115 A CB -0.336 18.661 19.000 -0.004 0.000 0.822 115 A HN 0.037 nan 8.150 nan 0.000 0.443 116 K N 0.238 120.686 120.400 0.081 0.000 2.057 116 K HA 0.065 4.351 4.320 -0.058 0.000 0.206 116 K C 1.954 178.614 176.600 0.100 0.000 1.050 116 K CA 1.720 58.081 56.287 0.124 0.000 0.935 116 K CB -0.621 32.049 32.500 0.284 0.000 0.715 116 K HN 0.295 nan 8.250 nan 0.000 0.439 117 A N 0.595 123.468 122.820 0.090 0.000 1.902 117 A HA -0.113 4.173 4.320 -0.058 0.000 0.217 117 A C 2.085 179.679 177.584 0.017 0.000 1.181 117 A CA 1.778 53.843 52.037 0.046 0.000 0.623 117 A CB -0.474 18.545 19.000 0.031 0.000 0.818 117 A HN 0.322 nan 8.150 nan 0.000 0.443 118 M N -0.124 119.484 119.600 0.013 0.000 2.229 118 M HA -0.101 4.344 4.480 -0.058 0.000 0.264 118 M C 1.833 178.137 176.300 0.007 0.000 1.063 118 M CA 1.227 56.525 55.300 -0.003 0.000 1.114 118 M CB -1.452 31.148 32.600 0.000 0.000 1.387 118 M HN 0.546 nan 8.290 nan 0.000 0.420 119 E N 0.461 120.673 120.200 0.021 0.000 2.031 119 E HA -0.150 4.165 4.350 -0.058 0.000 0.193 119 E C 2.221 178.834 176.600 0.022 0.000 0.994 119 E CA 1.031 57.445 56.400 0.022 0.000 0.800 119 E CB -0.288 29.430 29.700 0.031 0.000 0.752 119 E HN 0.406 nan 8.360 nan 0.000 0.447 120 L N 0.952 122.192 121.223 0.028 0.000 1.990 120 L HA -0.245 4.060 4.340 -0.058 0.000 0.213 120 L C 2.645 179.522 176.870 0.013 0.000 1.072 120 L CA 1.093 55.949 54.840 0.025 0.000 0.755 120 L CB -0.459 41.618 42.059 0.029 0.000 0.889 120 L HN 0.177 nan 8.230 nan 0.000 0.432 121 L N -0.387 120.837 121.223 0.002 0.000 2.043 121 L HA -0.288 4.017 4.340 -0.058 0.000 0.212 121 L C 2.231 179.098 176.870 -0.005 0.000 1.075 121 L CA 1.484 56.318 54.840 -0.010 0.000 0.752 121 L CB -0.477 41.564 42.059 -0.031 0.000 0.891 121 L HN 0.347 nan 8.230 nan 0.000 0.432 122 D N -0.099 120.301 120.400 -0.001 0.000 2.219 122 D HA -0.163 4.442 4.640 -0.058 0.000 0.205 122 D C 2.054 178.359 176.300 0.008 0.000 0.970 122 D CA 1.103 55.105 54.000 0.003 0.000 0.851 122 D CB 0.179 40.982 40.800 0.005 0.000 0.943 122 D HN 0.120 nan 8.370 nan 0.000 0.488 123 K N -0.649 119.758 120.400 0.013 0.000 2.366 123 K HA 0.007 4.293 4.320 -0.058 0.000 0.198 123 K C 1.456 178.067 176.600 0.018 0.000 1.044 123 K CA 0.697 56.995 56.287 0.018 0.000 0.973 123 K CB 0.516 33.030 32.500 0.024 0.000 0.767 123 K HN 0.156 nan 8.250 nan 0.000 0.475 124 V N -3.471 116.452 119.914 0.015 0.000 3.376 124 V HA 0.400 4.485 4.120 -0.058 0.000 0.313 124 V C 0.699 176.798 176.094 0.009 0.000 1.393 124 V CA 0.060 62.369 62.300 0.015 0.000 1.125 124 V CB -0.160 31.672 31.823 0.016 0.000 1.037 124 V HN 0.268 nan 8.190 nan 0.000 0.440 125 G N 1.471 110.276 108.800 0.007 0.000 2.221 125 G HA2 -0.242 3.684 3.960 -0.058 0.000 0.265 125 G HA3 -0.242 3.684 3.960 -0.058 0.000 0.265 125 G C 0.079 174.980 174.900 0.000 0.000 1.041 125 G CA 0.721 45.824 45.100 0.005 0.000 0.807 125 G HN 0.696 nan 8.290 nan 0.000 0.502 126 L N -0.906 120.315 121.223 -0.005 0.000 3.347 126 L HA 0.337 4.642 4.340 -0.058 0.000 0.306 126 L C 1.891 178.747 176.870 -0.023 0.000 1.301 126 L CA 0.084 54.917 54.840 -0.012 0.000 0.985 126 L CB 0.553 42.603 42.059 -0.014 0.000 1.400 126 L HN 0.213 nan 8.230 nan 0.000 0.601 127 K N 1.467 121.856 120.400 -0.018 0.000 2.160 127 K HA -0.210 4.076 4.320 -0.058 0.000 0.206 127 K C 1.410 177.989 176.600 -0.035 0.000 1.047 127 K CA 2.056 58.327 56.287 -0.027 0.000 0.930 127 K CB 0.170 32.664 32.500 -0.011 0.000 0.720 127 K HN 0.506 nan 8.250 nan 0.000 0.450 128 D N -0.304 120.086 120.400 -0.018 0.000 2.363 128 D HA -0.098 4.507 4.640 -0.058 0.000 0.226 128 D C 0.670 176.959 176.300 -0.017 0.000 1.020 128 D CA 0.411 54.407 54.000 -0.006 0.000 0.892 128 D CB 0.224 41.029 40.800 0.009 0.000 0.900 128 D HN 0.070 nan 8.370 nan 0.000 0.531 129 K N 0.332 120.706 120.400 -0.044 0.000 2.358 129 K HA 0.286 4.571 4.320 -0.058 0.000 0.197 129 K C 1.824 178.351 176.600 -0.122 0.000 1.025 129 K CA 0.322 56.577 56.287 -0.052 0.000 1.104 129 K CB 0.507 32.984 32.500 -0.038 0.000 0.855 129 K HN 0.140 nan 8.250 nan 0.000 0.531 130 A N 1.523 124.222 122.820 -0.201 0.000 1.915 130 A HA -0.215 4.071 4.320 -0.058 0.000 0.220 130 A C 1.334 178.613 177.584 -0.509 0.000 1.198 130 A CA 1.587 53.386 52.037 -0.397 0.000 0.647 130 A CB -0.655 17.996 19.000 -0.582 0.000 0.825 130 A HN 0.366 nan 8.150 nan 0.000 0.456 131 H N -1.056 117.972 119.070 -0.070 0.000 2.537 131 H HA 0.584 5.109 4.556 -0.053 0.000 0.295 131 H C 0.566 175.815 175.328 -0.133 0.000 1.054 131 H CA 0.319 56.304 56.048 -0.104 0.000 1.156 131 H CB -0.727 29.004 29.762 -0.052 0.000 1.468 131 H HN 0.555 nan 8.280 nan 0.000 0.551 132 A N 0.277 123.043 122.820 -0.090 0.000 2.269 132 A HA 0.570 4.855 4.320 -0.058 0.000 0.327 132 A C -1.056 176.416 177.584 -0.186 0.000 1.112 132 A CA -0.526 51.486 52.037 -0.042 0.000 0.865 132 A CB 0.988 19.997 19.000 0.015 0.000 1.227 132 A HN 0.184 nan 8.150 nan 0.000 0.498 133 Y N -0.214 120.103 120.300 0.029 0.000 2.387 133 Y HA 0.382 4.897 4.550 -0.058 0.000 0.330 133 Y C -1.523 174.389 175.900 0.020 0.000 1.133 133 Y CA -1.544 56.572 58.100 0.027 0.000 1.152 133 Y CB 1.412 39.893 38.460 0.036 0.000 1.215 133 Y HN 0.509 nan 8.280 nan 0.000 0.466 134 P HA -0.262 nan 4.420 nan 0.000 0.218 134 P C 1.038 178.387 177.300 0.081 0.000 1.154 134 P CA 2.278 65.431 63.100 0.088 0.000 0.872 134 P CB 0.169 31.921 31.700 0.087 0.000 0.790 135 D N -0.720 119.745 120.400 0.109 0.000 2.265 135 D HA -0.133 4.472 4.640 -0.058 0.000 0.208 135 D C 1.446 177.780 176.300 0.058 0.000 0.977 135 D CA 1.647 55.690 54.000 0.071 0.000 0.871 135 D CB -0.642 40.198 40.800 0.067 0.000 0.925 135 D HN 0.297 nan 8.370 nan 0.000 0.485 136 S N -0.179 115.566 115.700 0.076 0.000 2.562 136 S HA 0.102 4.538 4.470 -0.058 0.000 0.221 136 S C 1.105 175.728 174.600 0.037 0.000 0.975 136 S CA -0.490 57.745 58.200 0.059 0.000 0.918 136 S CB -0.346 62.901 63.200 0.078 0.000 0.772 136 S HN 0.184 nan 8.310 nan 0.000 0.531 137 L N 2.708 123.950 121.223 0.031 0.000 2.357 137 L HA 0.474 4.779 4.340 -0.058 0.000 0.273 137 L C 0.815 177.688 176.870 0.005 0.000 1.080 137 L CA -0.760 54.089 54.840 0.014 0.000 0.803 137 L CB 1.382 43.446 42.059 0.008 0.000 1.174 137 L HN 0.263 nan 8.230 nan 0.000 0.443 138 S N 0.621 116.322 115.700 0.000 0.000 2.624 138 S HA 0.213 4.648 4.470 -0.058 0.000 0.263 138 S C 1.198 175.790 174.600 -0.013 0.000 1.287 138 S CA -0.175 58.022 58.200 -0.005 0.000 0.990 138 S CB 1.327 64.525 63.200 -0.003 0.000 0.950 138 S HN 0.781 nan 8.310 nan 0.000 0.561 139 G N 0.289 109.077 108.800 -0.020 0.000 2.432 139 G HA2 0.025 3.950 3.960 -0.058 0.000 0.219 139 G HA3 0.025 3.950 3.960 -0.058 0.000 0.219 139 G C 1.289 176.175 174.900 -0.023 0.000 1.135 139 G CA 0.557 45.639 45.100 -0.030 0.000 0.767 139 G HN 0.984 nan 8.290 nan 0.000 0.550 140 G N 0.155 108.946 108.800 -0.015 0.000 2.408 140 G HA2 -0.104 3.821 3.960 -0.058 0.000 0.217 140 G HA3 -0.104 3.821 3.960 -0.058 0.000 0.217 140 G C 1.795 176.690 174.900 -0.008 0.000 1.150 140 G CA 0.925 46.019 45.100 -0.011 0.000 0.776 140 G HN 0.527 nan 8.290 nan 0.000 0.542 141 Q N 0.211 120.007 119.800 -0.007 0.000 2.123 141 Q HA 0.165 4.470 4.340 -0.058 0.000 0.199 141 Q C 2.945 178.940 176.000 -0.009 0.000 0.966 141 Q CA 0.985 56.784 55.803 -0.006 0.000 0.845 141 Q CB -0.185 28.550 28.738 -0.004 0.000 0.907 141 Q HN 0.443 nan 8.270 nan 0.000 0.439 142 A N 0.967 123.780 122.820 -0.013 0.000 1.933 142 A HA -0.191 4.094 4.320 -0.058 0.000 0.218 142 A C 2.064 179.638 177.584 -0.017 0.000 1.175 142 A CA 1.116 53.142 52.037 -0.018 0.000 0.628 142 A CB -0.238 18.745 19.000 -0.027 0.000 0.814 142 A HN 0.185 nan 8.150 nan 0.000 0.444 143 Q N -0.473 119.319 119.800 -0.013 0.000 2.230 143 Q HA -0.038 4.268 4.340 -0.058 0.000 0.202 143 Q C 2.139 178.148 176.000 0.014 0.000 0.963 143 Q CA 1.003 56.806 55.803 0.000 0.000 0.866 143 Q CB -0.265 28.474 28.738 0.002 0.000 0.931 143 Q HN 0.688 nan 8.270 nan 0.000 0.452 144 R N -0.370 120.135 120.500 0.009 0.000 2.073 144 R HA -0.030 4.276 4.340 -0.058 0.000 0.229 144 R C 2.343 178.648 176.300 0.008 0.000 1.120 144 R CA 0.877 56.986 56.100 0.016 0.000 0.967 144 R CB -0.092 30.214 30.300 0.010 0.000 0.862 144 R HN 0.030 nan 8.270 nan 0.000 0.436 145 V N 1.044 120.955 119.914 -0.004 0.000 2.407 145 V HA -0.251 3.834 4.120 -0.058 0.000 0.248 145 V C 2.413 178.497 176.094 -0.017 0.000 1.055 145 V CA 1.946 64.237 62.300 -0.014 0.000 1.049 145 V CB -0.656 31.154 31.823 -0.022 0.000 0.662 145 V HN 0.405 nan 8.190 nan 0.000 0.455 146 A N 0.059 122.870 122.820 -0.016 0.000 1.908 146 A HA -0.202 4.083 4.320 -0.058 0.000 0.218 146 A C 2.175 179.739 177.584 -0.034 0.000 1.181 146 A CA 2.079 54.101 52.037 -0.025 0.000 0.627 146 A CB -0.525 18.467 19.000 -0.014 0.000 0.818 146 A HN 0.517 nan 8.150 nan 0.000 0.445 147 I N -0.355 120.211 120.570 -0.008 0.000 2.142 147 I HA -0.279 3.856 4.170 -0.058 0.000 0.240 147 I C 3.019 179.130 176.117 -0.009 0.000 1.078 147 I CA 1.116 62.416 61.300 -0.000 0.000 1.343 147 I CB -0.562 37.491 38.000 0.089 0.000 1.046 147 I HN 0.359 nan 8.210 nan 0.000 0.405 148 A N 0.935 123.757 122.820 0.003 0.000 1.948 148 A HA -0.291 3.994 4.320 -0.058 0.000 0.220 148 A C 2.422 179.998 177.584 -0.013 0.000 1.177 148 A CA 2.199 54.237 52.037 0.002 0.000 0.636 148 A CB -0.775 18.226 19.000 0.002 0.000 0.815 148 A HN 0.413 nan 8.150 nan 0.000 0.449 149 R N -0.446 120.039 120.500 -0.025 0.000 2.073 149 R HA -0.078 4.228 4.340 -0.058 0.000 0.234 149 R C 2.277 178.548 176.300 -0.049 0.000 1.134 149 R CA 1.613 57.693 56.100 -0.033 0.000 0.952 149 R CB -0.456 29.821 30.300 -0.038 0.000 0.850 149 R HN 0.416 nan 8.270 nan 0.000 0.433 150 A N 0.892 123.672 122.820 -0.067 0.000 1.898 150 A HA -0.079 4.207 4.320 -0.058 0.000 0.216 150 A C 2.181 179.721 177.584 -0.074 0.000 1.181 150 A CA 1.137 53.119 52.037 -0.092 0.000 0.620 150 A CB -0.496 18.409 19.000 -0.159 0.000 0.819 150 A HN 0.369 nan 8.150 nan 0.000 0.442 151 L N -0.701 120.495 121.223 -0.046 0.000 2.275 151 L HA -0.160 4.145 4.340 -0.058 0.000 0.215 151 L C 2.965 179.827 176.870 -0.013 0.000 1.119 151 L CA 0.692 55.522 54.840 -0.017 0.000 0.790 151 L CB -0.509 41.557 42.059 0.013 0.000 0.919 151 L HN 0.444 nan 8.230 nan 0.000 0.443 152 A N -0.326 122.479 122.820 -0.025 0.000 1.978 152 A HA -0.206 4.079 4.320 -0.058 0.000 0.220 152 A C 2.172 179.688 177.584 -0.112 0.000 1.170 152 A CA 1.438 53.456 52.037 -0.031 0.000 0.636 152 A CB -0.310 18.668 19.000 -0.037 0.000 0.810 152 A HN 0.301 nan 8.150 nan 0.000 0.448 153 M N -0.687 118.836 119.600 -0.128 0.000 2.618 153 M HA 0.049 4.494 4.480 -0.058 0.000 0.240 153 M C -0.023 176.213 176.300 -0.107 0.000 1.123 153 M CA 0.379 55.572 55.300 -0.178 0.000 1.060 153 M CB -1.258 31.258 32.600 -0.140 0.000 1.535 153 M HN 0.544 nan 8.290 nan 0.000 0.507 154 E N 0.777 120.951 120.200 -0.044 0.000 2.230 154 E HA -0.162 4.153 4.350 -0.058 0.000 0.206 154 E C -2.126 174.470 176.600 -0.006 0.000 1.309 154 E CA -0.183 56.221 56.400 0.006 0.000 0.697 154 E CB -1.388 28.347 29.700 0.058 0.000 1.146 154 E HN 0.379 nan 8.360 nan 0.000 0.363 155 P HA -0.009 nan 4.420 nan 0.000 0.273 155 P C 0.150 177.445 177.300 -0.007 0.000 1.250 155 P CA -0.019 63.065 63.100 -0.027 0.000 0.793 155 P CB 0.977 32.647 31.700 -0.050 0.000 1.011 156 K N -0.172 120.223 120.400 -0.008 0.000 2.348 156 K HA 0.242 4.527 4.320 -0.058 0.000 0.194 156 K C 0.543 177.145 176.600 0.004 0.000 1.052 156 K CA 0.235 56.524 56.287 0.004 0.000 1.004 156 K CB 0.229 32.731 32.500 0.004 0.000 0.873 156 K HN 0.433 nan 8.250 nan 0.000 0.523 157 I N 1.399 121.961 120.570 -0.013 0.000 2.646 157 I HA 0.304 4.439 4.170 -0.058 0.000 0.299 157 I C -0.757 175.338 176.117 -0.037 0.000 1.036 157 I CA -0.931 60.359 61.300 -0.016 0.000 1.074 157 I CB 2.067 40.045 38.000 -0.037 0.000 1.258 157 I HN -0.079 nan 8.210 nan 0.000 0.430 158 M N 6.484 126.080 119.600 -0.008 0.000 2.151 158 M HA 0.484 4.930 4.480 -0.058 0.000 0.290 158 M C -1.025 175.245 176.300 -0.050 0.000 0.965 158 M CA -0.368 54.893 55.300 -0.065 0.000 0.930 158 M CB 1.849 34.496 32.600 0.079 0.000 1.560 158 M HN 0.365 nan 8.290 nan 0.000 0.438 159 L N 3.468 124.535 121.223 -0.260 0.000 2.322 159 L HA 0.641 4.946 4.340 -0.058 0.000 0.279 159 L C -1.110 175.512 176.870 -0.413 0.000 1.036 159 L CA -0.452 54.264 54.840 -0.206 0.000 0.807 159 L CB 1.173 43.072 42.059 -0.265 0.000 1.226 159 L HN 0.513 nan 8.230 nan 0.000 0.433 160 F N 0.695 120.543 119.950 -0.171 0.000 2.539 160 F HA 0.232 4.744 4.527 -0.023 0.000 0.328 160 F C -0.190 175.518 175.800 -0.154 0.000 1.148 160 F CA -0.756 57.136 58.000 -0.180 0.000 0.940 160 F CB 1.764 40.678 39.000 -0.142 0.000 1.194 160 F HN 0.345 nan 8.300 nan 0.000 0.438 161 D N 4.555 124.924 120.400 -0.051 0.000 2.467 161 D HA 0.152 4.758 4.640 -0.058 0.000 0.220 161 D C -0.139 176.196 176.300 0.058 0.000 1.103 161 D CA 0.083 54.084 54.000 0.000 0.000 0.886 161 D CB 0.323 41.105 40.800 -0.030 0.000 1.025 161 D HN 0.668 nan 8.370 nan 0.000 0.514 162 E N 2.490 122.731 120.200 0.069 0.000 2.222 162 E HA -0.176 4.140 4.350 -0.058 0.000 0.189 162 E C -1.677 174.953 176.600 0.051 0.000 1.415 162 E CA -0.023 56.415 56.400 0.064 0.000 0.689 162 E CB -0.268 29.486 29.700 0.090 0.000 1.107 162 E HN 0.504 nan 8.360 nan 0.000 0.350 163 P HA -0.193 nan 4.420 nan 0.000 0.220 163 P C 1.137 178.438 177.300 0.002 0.000 1.148 163 P CA 1.860 64.990 63.100 0.050 0.000 0.803 163 P CB 0.164 31.933 31.700 0.116 0.000 0.782 164 T N -5.494 109.044 114.554 -0.027 0.000 3.010 164 T HA 0.120 4.436 4.350 -0.058 0.000 0.257 164 T C 1.912 176.606 174.700 -0.010 0.000 1.020 164 T CA 0.582 62.665 62.100 -0.029 0.000 0.938 164 T CB -0.749 68.088 68.868 -0.052 0.000 1.049 164 T HN -0.004 nan 8.240 nan 0.000 0.522 165 S N 2.024 117.729 115.700 0.008 0.000 2.380 165 S HA -0.095 4.340 4.470 -0.058 0.000 0.229 165 S C 2.022 176.627 174.600 0.008 0.000 1.043 165 S CA 1.486 59.699 58.200 0.021 0.000 1.038 165 S CB -0.814 62.414 63.200 0.046 0.000 0.872 165 S HN 0.803 nan 8.310 nan 0.000 0.456 166 A N 0.282 123.101 122.820 -0.002 0.000 2.379 166 A HA 0.521 4.806 4.320 -0.058 0.000 0.236 166 A C 0.465 178.033 177.584 -0.027 0.000 1.272 166 A CA -0.403 51.624 52.037 -0.017 0.000 0.886 166 A CB -0.139 18.839 19.000 -0.036 0.000 0.962 166 A HN 0.515 nan 8.150 nan 0.000 0.504 167 L N -0.014 121.197 121.223 -0.020 0.000 2.379 167 L HA 0.289 4.594 4.340 -0.058 0.000 0.269 167 L C -0.211 176.649 176.870 -0.015 0.000 1.084 167 L CA -0.926 53.901 54.840 -0.022 0.000 0.802 167 L CB 0.788 42.835 42.059 -0.020 0.000 1.175 167 L HN 0.151 nan 8.230 nan 0.000 0.448 168 D N 2.119 122.510 120.400 -0.015 0.000 2.424 168 D HA 0.063 4.669 4.640 -0.058 0.000 0.244 168 D C -1.523 174.772 176.300 -0.007 0.000 1.134 168 D CA -1.067 52.927 54.000 -0.010 0.000 0.881 168 D CB 1.818 42.612 40.800 -0.009 0.000 1.191 168 D HN 0.269 nan 8.370 nan 0.000 0.445 169 P HA -0.238 nan 4.420 nan 0.000 0.220 169 P C 0.670 177.970 177.300 -0.001 0.000 1.155 169 P CA 1.658 64.757 63.100 -0.002 0.000 0.880 169 P CB 0.262 31.962 31.700 -0.000 0.000 0.790 170 E N -1.397 118.802 120.200 -0.002 0.000 2.347 170 E HA -0.072 4.243 4.350 -0.058 0.000 0.196 170 E C 1.733 178.332 176.600 -0.002 0.000 1.008 170 E CA 0.940 57.340 56.400 -0.001 0.000 0.852 170 E CB -0.983 28.717 29.700 -0.001 0.000 0.783 170 E HN 0.350 nan 8.360 nan 0.000 0.505 171 M N 0.156 119.753 119.600 -0.005 0.000 2.541 171 M HA 0.071 4.517 4.480 -0.058 0.000 0.252 171 M C 1.670 177.964 176.300 -0.010 0.000 1.125 171 M CA 0.394 55.690 55.300 -0.007 0.000 1.091 171 M CB 0.040 32.633 32.600 -0.011 0.000 1.420 171 M HN 0.031 nan 8.290 nan 0.000 0.486 172 V N 1.183 121.092 119.914 -0.009 0.000 2.255 172 V HA -0.197 3.888 4.120 -0.058 0.000 0.247 172 V C 2.746 178.833 176.094 -0.013 0.000 1.051 172 V CA 2.426 64.717 62.300 -0.014 0.000 1.018 172 V CB -1.664 30.154 31.823 -0.008 0.000 0.641 172 V HN 0.569 nan 8.190 nan 0.000 0.445 173 G N 0.776 109.575 108.800 -0.001 0.000 2.513 173 G HA2 -0.339 3.586 3.960 -0.058 0.000 0.219 173 G HA3 -0.339 3.586 3.960 -0.058 0.000 0.219 173 G C 1.406 176.309 174.900 0.005 0.000 1.160 173 G CA 1.265 46.369 45.100 0.008 0.000 0.767 173 G HN 0.752 nan 8.290 nan 0.000 0.571 174 E N 0.131 120.332 120.200 0.001 0.000 2.153 174 E HA -0.070 4.245 4.350 -0.058 0.000 0.194 174 E C 2.353 178.952 176.600 -0.002 0.000 0.988 174 E CA 1.291 57.693 56.400 0.003 0.000 0.811 174 E CB -0.383 29.318 29.700 0.002 0.000 0.746 174 E HN 0.342 nan 8.360 nan 0.000 0.466 175 V N 1.533 121.438 119.914 -0.016 0.000 2.591 175 V HA -0.149 3.937 4.120 -0.058 0.000 0.249 175 V C 2.376 178.430 176.094 -0.066 0.000 1.053 175 V CA 1.038 63.320 62.300 -0.029 0.000 1.068 175 V CB -0.356 31.445 31.823 -0.036 0.000 0.689 175 V HN 0.263 nan 8.190 nan 0.000 0.462 176 L N 0.763 121.946 121.223 -0.068 0.000 2.156 176 L HA -0.097 4.208 4.340 -0.058 0.000 0.208 176 L C 2.705 179.595 176.870 0.034 0.000 1.095 176 L CA 1.629 56.422 54.840 -0.078 0.000 0.770 176 L CB -0.620 41.432 42.059 -0.012 0.000 0.914 176 L HN 0.548 nan 8.230 nan 0.000 0.439 177 S N -0.901 114.821 115.700 0.037 0.000 2.406 177 S HA -0.100 4.335 4.470 -0.058 0.000 0.228 177 S C 1.890 176.518 174.600 0.046 0.000 1.020 177 S CA 0.786 59.017 58.200 0.053 0.000 0.965 177 S CB -0.601 62.620 63.200 0.035 0.000 0.798 177 S HN 0.149 nan 8.310 nan 0.000 0.488 178 V N 2.000 121.931 119.914 0.028 0.000 2.427 178 V HA -0.097 3.988 4.120 -0.058 0.000 0.248 178 V C 2.587 178.707 176.094 0.043 0.000 1.051 178 V CA 2.069 64.391 62.300 0.036 0.000 1.048 178 V CB -0.756 31.088 31.823 0.035 0.000 0.666 178 V HN 0.492 nan 8.190 nan 0.000 0.456 179 M N -0.875 118.727 119.600 0.004 0.000 2.200 179 M HA -0.132 4.314 4.480 -0.058 0.000 0.265 179 M C 2.214 178.585 176.300 0.119 0.000 1.066 179 M CA 1.661 56.933 55.300 -0.047 0.000 1.127 179 M CB -0.359 32.022 32.600 -0.365 0.000 1.379 179 M HN 0.186 nan 8.290 nan 0.000 0.420 180 K N -0.067 120.454 120.400 0.200 0.000 2.148 180 K HA -0.179 4.106 4.320 -0.058 0.000 0.204 180 K C 2.011 178.653 176.600 0.070 0.000 1.050 180 K CA 1.032 57.414 56.287 0.159 0.000 0.942 180 K CB -0.179 32.394 32.500 0.122 0.000 0.724 180 K HN 0.431 nan 8.250 nan 0.000 0.446 181 Q N 0.787 120.626 119.800 0.064 0.000 2.167 181 Q HA -0.135 4.171 4.340 -0.058 0.000 0.202 181 Q C 2.035 178.067 176.000 0.053 0.000 0.970 181 Q CA 0.781 56.612 55.803 0.047 0.000 0.855 181 Q CB 0.127 28.891 28.738 0.043 0.000 0.911 181 Q HN 0.135 nan 8.270 nan 0.000 0.438 182 L N 0.416 121.681 121.223 0.070 0.000 2.093 182 L HA -0.025 4.281 4.340 -0.058 0.000 0.208 182 L C 2.171 179.085 176.870 0.074 0.000 1.085 182 L CA 1.990 56.880 54.840 0.085 0.000 0.755 182 L CB -0.801 41.333 42.059 0.125 0.000 0.904 182 L HN 0.233 nan 8.230 nan 0.000 0.435 183 A N -0.882 121.978 122.820 0.067 0.000 2.015 183 A HA -0.153 4.132 4.320 -0.058 0.000 0.219 183 A C 2.011 179.606 177.584 0.017 0.000 1.163 183 A CA 1.502 53.562 52.037 0.040 0.000 0.646 183 A CB -0.564 18.440 19.000 0.007 0.000 0.806 183 A HN 0.553 nan 8.150 nan 0.000 0.448 184 N N 0.170 118.881 118.700 0.018 0.000 2.300 184 N HA -0.077 4.628 4.740 -0.058 0.000 0.179 184 N C 0.903 176.423 175.510 0.017 0.000 1.016 184 N CA 0.985 54.041 53.050 0.010 0.000 0.876 184 N CB -0.233 38.260 38.487 0.010 0.000 0.979 184 N HN 0.642 nan 8.380 nan 0.000 0.432 185 E N 0.042 120.258 120.200 0.028 0.000 2.416 185 E HA 0.163 4.479 4.350 -0.058 0.000 0.189 185 E C 0.505 177.123 176.600 0.030 0.000 1.091 185 E CA -0.114 56.304 56.400 0.029 0.000 0.889 185 E CB -0.125 29.596 29.700 0.035 0.000 1.015 185 E HN 0.315 nan 8.360 nan 0.000 0.479 186 G N 2.004 110.821 108.800 0.027 0.000 2.160 186 G HA2 -0.336 3.589 3.960 -0.058 0.000 0.251 186 G HA3 -0.336 3.589 3.960 -0.058 0.000 0.251 186 G C 0.156 175.077 174.900 0.036 0.000 1.008 186 G CA 0.429 45.545 45.100 0.027 0.000 0.724 186 G HN 0.232 nan 8.290 nan 0.000 0.514 187 M N 2.007 121.636 119.600 0.049 0.000 2.228 187 M HA 0.535 4.980 4.480 -0.058 0.000 0.351 187 M C 0.812 177.151 176.300 0.064 0.000 1.233 187 M CA 0.085 55.422 55.300 0.062 0.000 1.129 187 M CB 0.435 33.087 32.600 0.088 0.000 1.604 187 M HN 0.112 nan 8.290 nan 0.000 0.457 188 T N 7.834 122.421 114.554 0.056 0.000 2.834 188 T HA 0.451 4.766 4.350 -0.058 0.000 0.298 188 T C -0.241 174.507 174.700 0.080 0.000 0.966 188 T CA 0.159 62.290 62.100 0.053 0.000 1.141 188 T CB -0.215 68.673 68.868 0.034 0.000 0.905 188 T HN 0.676 nan 8.240 nan 0.000 0.535 189 M N 3.026 122.683 119.600 0.096 0.000 2.446 189 M HA 0.515 4.960 4.480 -0.058 0.000 0.294 189 M C -1.241 175.140 176.300 0.135 0.000 1.158 189 M CA -0.957 54.433 55.300 0.150 0.000 0.899 189 M CB 2.684 35.393 32.600 0.181 0.000 1.687 189 M HN 0.204 nan 8.290 nan 0.000 0.455 190 V N 3.157 123.166 119.914 0.158 0.000 2.483 190 V HA 0.603 4.688 4.120 -0.058 0.000 0.297 190 V C -0.855 175.347 176.094 0.180 0.000 1.027 190 V CA -0.747 61.632 62.300 0.132 0.000 0.855 190 V CB 1.867 33.730 31.823 0.066 0.000 0.995 190 V HN 0.645 nan 8.190 nan 0.000 0.424 191 V N 5.311 125.317 119.914 0.154 0.000 2.443 191 V HA 0.379 4.464 4.120 -0.058 0.000 0.293 191 V C -0.136 176.011 176.094 0.088 0.000 1.021 191 V CA -0.689 61.685 62.300 0.124 0.000 0.848 191 V CB 2.061 33.897 31.823 0.021 0.000 0.998 191 V HN 0.599 nan 8.190 nan 0.000 0.424 192 V N 4.661 124.621 119.914 0.077 0.000 2.372 192 V HA 0.565 4.650 4.120 -0.058 0.000 0.261 192 V C 0.380 176.480 176.094 0.009 0.000 1.055 192 V CA 0.475 62.805 62.300 0.050 0.000 0.930 192 V CB 0.916 32.784 31.823 0.076 0.000 1.031 192 V HN 1.007 nan 8.190 nan 0.000 0.479 193 T N 3.098 117.610 114.554 -0.070 0.000 2.885 193 T HA 0.385 4.700 4.350 -0.058 0.000 0.322 193 T C -0.291 174.251 174.700 -0.263 0.000 1.387 193 T CA -0.527 61.522 62.100 -0.084 0.000 1.041 193 T CB 1.437 70.267 68.868 -0.063 0.000 1.287 193 T HN 0.677 nan 8.240 nan 0.000 0.491 194 H N 1.749 120.840 119.070 0.036 0.000 2.512 194 H HA 0.272 4.793 4.556 -0.059 0.000 0.276 194 H C -0.229 175.103 175.328 0.008 0.000 1.126 194 H CA -0.316 55.687 56.048 -0.075 0.000 1.060 194 H CB 0.753 30.353 29.762 -0.270 0.000 1.646 194 H HN 0.419 nan 8.280 nan 0.000 0.571 195 E N 1.778 122.067 120.200 0.148 0.000 1.996 195 E HA 0.009 4.325 4.350 -0.058 0.000 0.280 195 E C 1.120 177.878 176.600 0.264 0.000 1.092 195 E CA -0.137 56.367 56.400 0.174 0.000 0.862 195 E CB 1.238 31.003 29.700 0.109 0.000 1.066 195 E HN 0.432 nan 8.360 nan 0.000 0.396 196 M N 2.804 122.564 119.600 0.266 0.000 2.065 196 M HA -0.153 4.292 4.480 -0.058 0.000 0.259 196 M C 1.800 178.115 176.300 0.024 0.000 1.069 196 M CA 2.367 57.683 55.300 0.026 0.000 1.110 196 M CB -0.341 32.039 32.600 -0.366 0.000 1.328 196 M HN 0.594 nan 8.290 nan 0.000 0.405 197 G N 0.041 108.862 108.800 0.034 0.000 2.574 197 G HA2 -0.352 3.574 3.960 -0.058 0.000 0.220 197 G HA3 -0.352 3.574 3.960 -0.058 0.000 0.220 197 G C 1.290 176.244 174.900 0.090 0.000 1.173 197 G CA 1.354 46.479 45.100 0.041 0.000 0.772 197 G HN 0.587 nan 8.290 nan 0.000 0.585 198 F N 2.472 122.435 119.950 0.022 0.000 2.126 198 F HA -0.006 4.498 4.527 -0.038 0.000 0.299 198 F C 2.797 178.626 175.800 0.048 0.000 1.096 198 F CA 1.621 59.632 58.000 0.017 0.000 1.255 198 F CB -0.365 38.633 39.000 -0.004 0.000 0.997 198 F HN 0.243 nan 8.300 nan 0.000 0.479 199 A N 0.826 123.737 122.820 0.152 0.000 1.873 199 A HA -0.161 4.124 4.320 -0.058 0.000 0.215 199 A C 2.330 179.952 177.584 0.064 0.000 1.186 199 A CA 1.661 53.777 52.037 0.132 0.000 0.616 199 A CB -0.700 18.576 19.000 0.461 0.000 0.823 199 A HN 0.478 nan 8.150 nan 0.000 0.442 200 R N 0.223 120.800 120.500 0.129 0.000 2.073 200 R HA -0.167 4.138 4.340 -0.058 0.000 0.234 200 R C 2.140 178.423 176.300 -0.028 0.000 1.134 200 R CA 1.669 57.820 56.100 0.086 0.000 0.952 200 R CB -0.478 29.860 30.300 0.064 0.000 0.850 200 R HN 0.891 nan 8.270 nan 0.000 0.433 201 E N 0.172 120.319 120.200 -0.087 0.000 2.299 201 E HA -0.032 4.283 4.350 -0.058 0.000 0.193 201 E C 1.379 177.862 176.600 -0.196 0.000 0.998 201 E CA 0.816 57.145 56.400 -0.118 0.000 0.851 201 E CB 0.314 29.958 29.700 -0.093 0.000 0.795 201 E HN 0.107 nan 8.360 nan 0.000 0.492 202 V N 0.486 120.187 119.914 -0.355 0.000 3.539 202 V HA 0.216 4.302 4.120 -0.058 0.000 0.262 202 V C 1.125 177.015 176.094 -0.340 0.000 1.381 202 V CA 0.317 62.365 62.300 -0.419 0.000 1.060 202 V CB 1.066 32.448 31.823 -0.736 0.000 0.842 202 V HN 0.324 nan 8.190 nan 0.000 0.445 203 G N -0.065 108.553 108.800 -0.302 0.000 2.432 203 G HA2 0.265 4.191 3.960 -0.058 0.000 0.257 203 G HA3 0.265 4.191 3.960 -0.058 0.000 0.257 203 G C 0.129 174.982 174.900 -0.078 0.000 1.238 203 G CA -0.052 44.963 45.100 -0.142 0.000 0.838 203 G HN 0.180 nan 8.290 nan 0.000 0.547 204 D N 0.744 121.117 120.400 -0.046 0.000 2.262 204 D HA 0.063 4.668 4.640 -0.058 0.000 0.212 204 D C 1.079 177.361 176.300 -0.030 0.000 0.964 204 D CA 0.887 54.867 54.000 -0.033 0.000 0.875 204 D CB 0.561 41.350 40.800 -0.018 0.000 0.996 204 D HN 0.354 nan 8.370 nan 0.000 0.497 205 R N -0.461 120.026 120.500 -0.022 0.000 2.740 205 R HA 0.603 4.908 4.340 -0.058 0.000 0.273 205 R C -1.321 174.961 176.300 -0.031 0.000 0.998 205 R CA -0.654 55.428 56.100 -0.031 0.000 0.900 205 R CB 3.015 33.308 30.300 -0.012 0.000 1.223 205 R HN -0.239 nan 8.270 nan 0.000 0.466 206 V N 3.211 123.084 119.914 -0.069 0.000 2.540 206 V HA 0.486 4.571 4.120 -0.058 0.000 0.302 206 V C -0.815 175.266 176.094 -0.022 0.000 1.035 206 V CA -0.737 61.524 62.300 -0.065 0.000 0.873 206 V CB 1.866 33.543 31.823 -0.244 0.000 0.992 206 V HN 0.471 nan 8.190 nan 0.000 0.428 207 L N 5.231 126.469 121.223 0.026 0.000 2.319 207 L HA 0.523 4.828 4.340 -0.058 0.000 0.281 207 L C -0.882 176.034 176.870 0.076 0.000 1.005 207 L CA -0.407 54.447 54.840 0.025 0.000 0.828 207 L CB 1.543 43.593 42.059 -0.016 0.000 1.227 207 L HN 0.593 nan 8.230 nan 0.000 0.415 208 F N 5.148 125.065 119.950 -0.054 0.000 2.371 208 F HA 0.519 5.010 4.527 -0.059 0.000 0.363 208 F C -0.258 175.476 175.800 -0.111 0.000 1.122 208 F CA -0.660 57.306 58.000 -0.057 0.000 1.129 208 F CB 0.773 39.763 39.000 -0.016 0.000 1.173 208 F HN 0.377 nan 8.300 nan 0.000 0.489 209 M N 5.454 124.631 119.600 -0.704 0.000 2.300 209 M HA 0.287 4.732 4.480 -0.058 0.000 0.348 209 M C -1.306 174.419 176.300 -0.959 0.000 1.151 209 M CA -0.386 54.499 55.300 -0.693 0.000 1.046 209 M CB 1.489 33.873 32.600 -0.360 0.000 1.647 209 M HN 0.537 nan 8.290 nan 0.000 0.451 210 D N 1.474 121.445 120.400 -0.714 0.000 2.861 210 D HA 0.344 4.949 4.640 -0.058 0.000 0.216 210 D C 0.122 176.307 176.300 -0.191 0.000 1.323 210 D CA 0.343 54.048 54.000 -0.491 0.000 0.917 210 D CB 1.467 41.945 40.800 -0.536 0.000 1.582 210 D HN 0.849 nan 8.370 nan 0.000 0.576 211 G N 2.384 111.113 108.800 -0.119 0.000 2.338 211 G HA2 0.113 4.038 3.960 -0.058 0.000 0.296 211 G HA3 0.113 4.038 3.960 -0.058 0.000 0.296 211 G C 1.126 175.949 174.900 -0.128 0.000 1.040 211 G CA 1.136 46.207 45.100 -0.047 0.000 1.004 211 G HN 1.652 nan 8.290 nan 0.000 0.509 212 G N -2.357 106.311 108.800 -0.219 0.000 2.225 212 G HA2 -0.235 3.690 3.960 -0.058 0.000 0.254 212 G HA3 -0.235 3.690 3.960 -0.058 0.000 0.254 212 G C 0.311 174.903 174.900 -0.512 0.000 0.988 212 G CA 0.982 45.848 45.100 -0.390 0.000 0.625 212 G HN 1.491 nan 8.290 nan 0.000 0.527 213 Y N -0.653 119.535 120.300 -0.187 0.000 2.598 213 Y HA 0.718 5.233 4.550 -0.058 0.000 0.340 213 Y C 0.736 176.466 175.900 -0.283 0.000 1.038 213 Y CA -1.367 56.611 58.100 -0.203 0.000 1.100 213 Y CB 1.292 39.655 38.460 -0.162 0.000 1.281 213 Y HN 0.016 nan 8.280 nan 0.000 0.488 214 I N 2.816 123.341 120.570 -0.076 0.000 2.269 214 I HA 0.138 4.274 4.170 -0.058 0.000 0.293 214 I C 0.631 176.672 176.117 -0.128 0.000 1.106 214 I CA 0.282 61.480 61.300 -0.170 0.000 1.248 214 I CB 0.340 38.247 38.000 -0.155 0.000 1.444 214 I HN 0.724 nan 8.210 nan 0.000 0.497 215 I N 4.133 124.575 120.570 -0.213 0.000 2.546 215 I HA -0.076 4.060 4.170 -0.058 0.000 0.255 215 I C 1.036 177.124 176.117 -0.049 0.000 1.163 215 I CA 1.178 62.369 61.300 -0.182 0.000 1.457 215 I CB 0.090 37.925 38.000 -0.275 0.000 1.092 215 I HN 0.621 nan 8.210 nan 0.000 0.434 216 E N 0.422 120.672 120.200 0.084 0.000 2.401 216 E HA 0.306 4.622 4.350 -0.058 0.000 0.280 216 E C -1.458 175.194 176.600 0.086 0.000 1.039 216 E CA -0.623 55.839 56.400 0.104 0.000 0.814 216 E CB 1.845 31.640 29.700 0.159 0.000 1.275 216 E HN 0.245 nan 8.360 nan 0.000 0.448 217 E N 1.231 121.453 120.200 0.036 0.000 2.445 217 E HA 0.829 5.144 4.350 -0.058 0.000 0.279 217 E C -0.536 176.053 176.600 -0.019 0.000 1.018 217 E CA -0.935 55.468 56.400 0.006 0.000 0.816 217 E CB 2.140 31.835 29.700 -0.007 0.000 1.356 217 E HN 0.709 nan 8.360 nan 0.000 0.462 218 G N 0.491 109.265 108.800 -0.045 0.000 2.320 218 G HA2 0.196 4.122 3.960 -0.058 0.000 0.297 218 G HA3 0.196 4.122 3.960 -0.058 0.000 0.297 218 G C -1.527 173.324 174.900 -0.080 0.000 1.344 218 G CA -1.133 43.934 45.100 -0.054 0.000 0.851 218 G HN 0.452 nan 8.290 nan 0.000 0.567 219 K N 1.126 121.485 120.400 -0.068 0.000 2.436 219 K HA 0.219 4.504 4.320 -0.058 0.000 0.275 219 K C -1.615 174.914 176.600 -0.118 0.000 0.999 219 K CA -0.857 55.388 56.287 -0.070 0.000 0.980 219 K CB 1.161 33.635 32.500 -0.044 0.000 0.919 219 K HN 0.092 nan 8.250 nan 0.000 0.484 220 P HA -0.315 nan 4.420 nan 0.000 0.217 220 P C 1.102 178.339 177.300 -0.105 0.000 1.158 220 P CA 1.465 64.439 63.100 -0.210 0.000 0.887 220 P CB 0.193 31.897 31.700 0.008 0.000 0.792 221 E N -0.506 119.702 120.200 0.013 0.000 2.038 221 E HA -0.249 4.066 4.350 -0.058 0.000 0.195 221 E C 1.551 178.162 176.600 0.018 0.000 1.000 221 E CA 1.711 58.144 56.400 0.055 0.000 0.803 221 E CB -0.478 29.237 29.700 0.025 0.000 0.750 221 E HN 0.170 nan 8.360 nan 0.000 0.448 222 D N 0.675 121.057 120.400 -0.029 0.000 2.117 222 D HA -0.187 4.418 4.640 -0.058 0.000 0.197 222 D C 2.135 178.405 176.300 -0.050 0.000 0.987 222 D CA 0.878 54.859 54.000 -0.033 0.000 0.829 222 D CB -0.344 40.434 40.800 -0.036 0.000 0.961 222 D HN 0.269 nan 8.370 nan 0.000 0.460 223 L N -0.470 120.675 121.223 -0.131 0.000 2.109 223 L HA -0.116 4.189 4.340 -0.058 0.000 0.207 223 L C 2.086 178.897 176.870 -0.097 0.000 1.086 223 L CA 0.941 55.684 54.840 -0.162 0.000 0.760 223 L CB -0.068 41.820 42.059 -0.285 0.000 0.910 223 L HN -0.165 nan 8.230 nan 0.000 0.437 224 F N 0.208 120.138 119.950 -0.033 0.000 2.128 224 F HA -0.131 4.359 4.527 -0.061 0.000 0.295 224 F C 2.292 178.032 175.800 -0.100 0.000 1.100 224 F CA 1.060 59.002 58.000 -0.096 0.000 1.260 224 F CB -0.661 38.244 39.000 -0.159 0.000 1.009 224 F HN 0.159 nan 8.300 nan 0.000 0.476 225 D N -0.302 120.171 120.400 0.121 0.000 2.240 225 D HA 0.001 4.606 4.640 -0.058 0.000 0.206 225 D C 1.031 177.343 176.300 0.020 0.000 0.963 225 D CA 0.669 54.695 54.000 0.043 0.000 0.863 225 D CB -0.113 40.705 40.800 0.029 0.000 0.973 225 D HN 0.323 nan 8.370 nan 0.000 0.501 226 R N 0.915 121.424 120.500 0.015 0.000 2.886 226 R HA 0.312 4.617 4.340 -0.058 0.000 0.306 226 R C -2.834 173.468 176.300 0.004 0.000 1.300 226 R CA -1.287 54.816 56.100 0.005 0.000 1.441 226 R CB 0.423 30.724 30.300 0.000 0.000 1.328 226 R HN -0.079 nan 8.270 nan 0.000 0.629 227 P HA -0.019 nan 4.420 nan 0.000 0.266 227 P C -0.172 177.140 177.300 0.021 0.000 1.195 227 P CA 0.143 63.248 63.100 0.009 0.000 0.768 227 P CB 1.186 32.889 31.700 0.005 0.000 0.838 228 Q N 0.654 120.478 119.800 0.040 0.000 2.391 228 Q HA 0.008 4.313 4.340 -0.058 0.000 0.211 228 Q C 0.579 176.620 176.000 0.067 0.000 0.908 228 Q CA 0.853 56.681 55.803 0.042 0.000 0.920 228 Q CB -0.090 28.673 28.738 0.042 0.000 1.056 228 Q HN 0.688 nan 8.270 nan 0.000 0.523 229 H N 0.381 119.457 119.070 0.010 0.000 2.463 229 H HA 0.100 4.622 4.556 -0.057 0.000 0.332 229 H C 0.783 176.123 175.328 0.020 0.000 1.127 229 H CA -0.169 55.895 56.048 0.027 0.000 1.238 229 H CB 1.524 31.327 29.762 0.069 0.000 1.478 229 H HN -0.194 nan 8.280 nan 0.000 0.499 230 E N 2.881 123.049 120.200 -0.053 0.000 2.160 230 E HA -0.159 4.156 4.350 -0.058 0.000 0.195 230 E C 1.725 178.456 176.600 0.218 0.000 0.991 230 E CA 1.376 57.805 56.400 0.049 0.000 0.810 230 E CB 0.153 29.823 29.700 -0.050 0.000 0.742 230 E HN 0.633 nan 8.360 nan 0.000 0.466 231 R N -0.966 119.855 120.500 0.534 0.000 2.090 231 R HA -0.033 4.272 4.340 -0.058 0.000 0.228 231 R C 2.285 178.657 176.300 0.120 0.000 1.110 231 R CA 1.635 57.965 56.100 0.383 0.000 0.973 231 R CB -0.276 30.291 30.300 0.446 0.000 0.869 231 R HN 0.185 nan 8.270 nan 0.000 0.440 232 T N 1.121 115.617 114.554 -0.097 0.000 2.708 232 T HA -0.151 4.165 4.350 -0.058 0.000 0.266 232 T C 1.619 176.197 174.700 -0.202 0.000 1.037 232 T CA 1.280 62.992 62.100 -0.647 0.000 1.146 232 T CB -0.074 68.586 68.868 -0.346 0.000 0.865 232 T HN 0.258 nan 8.240 nan 0.000 0.435 233 K N 1.213 121.596 120.400 -0.028 0.000 2.009 233 K HA -0.062 4.223 4.320 -0.058 0.000 0.210 233 K C 2.760 179.388 176.600 0.047 0.000 1.049 233 K CA 1.362 57.660 56.287 0.018 0.000 0.929 233 K CB -0.450 32.068 32.500 0.029 0.000 0.714 233 K HN 0.304 nan 8.250 nan 0.000 0.440 234 A N 1.173 124.044 122.820 0.083 0.000 1.883 234 A HA -0.216 4.069 4.320 -0.058 0.000 0.217 234 A C 2.046 179.719 177.584 0.148 0.000 1.186 234 A CA 1.492 53.596 52.037 0.112 0.000 0.624 234 A CB -0.839 18.248 19.000 0.146 0.000 0.822 234 A HN 0.401 nan 8.150 nan 0.000 0.444 235 F N 0.447 120.407 119.950 0.016 0.000 2.075 235 F HA -0.164 4.326 4.527 -0.061 0.000 0.297 235 F C 2.025 177.877 175.800 0.088 0.000 1.113 235 F CA 1.816 59.849 58.000 0.056 0.000 1.218 235 F CB -0.178 38.848 39.000 0.043 0.000 0.984 235 F HN 0.150 nan 8.300 nan 0.000 0.472 236 L N 0.209 121.435 121.223 0.005 0.000 2.042 236 L HA -0.274 4.032 4.340 -0.058 0.000 0.210 236 L C 2.738 179.615 176.870 0.012 0.000 1.076 236 L CA 1.655 56.531 54.840 0.060 0.000 0.749 236 L CB -1.088 41.055 42.059 0.141 0.000 0.893 236 L HN 0.356 nan 8.230 nan 0.000 0.432 237 S N -0.395 115.303 115.700 -0.005 0.000 2.447 237 S HA -0.162 4.273 4.470 -0.058 0.000 0.233 237 S C 1.733 176.314 174.600 -0.030 0.000 1.006 237 S CA 0.811 59.007 58.200 -0.007 0.000 0.957 237 S CB -0.226 62.977 63.200 0.006 0.000 0.773 237 S HN 0.421 nan 8.310 nan 0.000 0.507 238 K N 0.140 120.492 120.400 -0.079 0.000 2.444 238 K HA 0.428 4.714 4.320 -0.058 0.000 0.193 238 K C 0.411 176.912 176.600 -0.165 0.000 1.024 238 K CA 0.101 56.330 56.287 -0.096 0.000 1.077 238 K CB 0.572 33.032 32.500 -0.067 0.000 0.833 238 K HN 0.310 nan 8.250 nan 0.000 0.517 239 V N -0.961 118.833 119.914 -0.199 0.000 3.427 239 V HA 0.491 4.576 4.120 -0.058 0.000 0.311 239 V C -1.414 174.672 176.094 -0.014 0.000 1.473 239 V CA -0.765 61.394 62.300 -0.236 0.000 0.978 239 V CB 0.900 32.366 31.823 -0.595 0.000 1.101 239 V HN 0.204 nan 8.190 nan 0.000 0.481 240 F N 0.000 119.857 119.950 -0.155 0.000 2.286 240 F HA 0.000 4.493 4.527 -0.057 0.000 0.279 240 F CA 0.000 57.948 58.000 -0.086 0.000 1.383 240 F CB 0.000 38.924 39.000 -0.126 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574