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 2olj_1_B 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 0.000 176.892 176.870 0.037 0.000 1.165 -1 L CA 0.000 54.856 54.840 0.027 0.000 0.813 -1 L CB 0.000 42.074 42.059 0.024 0.000 0.961 0 Q N 0.939 120.764 119.800 0.042 0.000 3.141 0 Q HA -0.258 4.063 4.340 -0.031 0.000 0.038 0 Q C 0.560 176.587 176.000 0.045 0.000 1.659 0 Q CA 0.889 56.724 55.803 0.054 0.000 0.282 0 Q CB -0.218 28.572 28.738 0.086 0.000 0.586 0 Q HN 0.574 nan 8.270 nan 0.000 0.323 1 M N 3.303 122.924 119.600 0.034 0.000 2.200 1 M HA 0.120 4.582 4.480 -0.031 0.000 0.265 1 M C 0.115 176.424 176.300 0.014 0.000 1.066 1 M CA 1.782 57.094 55.300 0.021 0.000 1.127 1 M CB 0.659 33.268 32.600 0.015 0.000 1.379 1 M HN 0.570 nan 8.290 nan 0.000 0.420 2 I N 0.355 120.936 120.570 0.018 0.000 2.500 2 I HA 0.269 4.421 4.170 -0.031 0.000 0.286 2 I C -1.357 174.765 176.117 0.008 0.000 1.063 2 I CA -0.823 60.476 61.300 -0.001 0.000 1.062 2 I CB 1.752 39.737 38.000 -0.026 0.000 1.223 2 I HN -0.102 nan 8.210 nan 0.000 0.435 3 D N 6.341 126.751 120.400 0.017 0.000 2.505 3 D HA 0.488 5.109 4.640 -0.031 0.000 0.250 3 D C -1.290 174.990 176.300 -0.033 0.000 1.164 3 D CA -0.188 53.824 54.000 0.020 0.000 0.870 3 D CB 2.006 42.913 40.800 0.180 0.000 1.160 3 D HN 0.091 nan 8.370 nan 0.000 0.549 4 V N 4.501 124.263 119.914 -0.254 0.000 2.448 4 V HA 0.440 4.541 4.120 -0.031 0.000 0.295 4 V C -0.672 175.208 176.094 -0.357 0.000 1.025 4 V CA -0.733 61.450 62.300 -0.195 0.000 0.859 4 V CB 1.549 33.302 31.823 -0.118 0.000 0.988 4 V HN 0.529 nan 8.190 nan 0.000 0.431 5 H N 3.635 122.666 119.070 -0.065 0.000 2.489 5 H HA 0.434 4.971 4.556 -0.032 0.000 0.343 5 H C -0.027 175.284 175.328 -0.028 0.000 1.086 5 H CA -0.632 55.407 56.048 -0.014 0.000 1.198 5 H CB 1.293 31.081 29.762 0.043 0.000 1.490 5 H HN 0.558 nan 8.280 nan 0.000 0.504 6 Q N 1.288 121.133 119.800 0.074 0.000 2.368 6 Q HA -0.215 4.106 4.340 -0.031 0.000 0.352 6 Q C -0.331 175.674 176.000 0.008 0.000 1.301 6 Q CA 0.282 56.108 55.803 0.038 0.000 1.059 6 Q CB -1.054 27.724 28.738 0.068 0.000 1.281 6 Q HN 0.440 nan 8.270 nan 0.000 0.406 7 L N 0.469 121.660 121.223 -0.054 0.000 2.455 7 L HA 0.137 4.458 4.340 -0.031 0.000 0.272 7 L C 0.039 176.863 176.870 -0.077 0.000 1.174 7 L CA 0.957 55.739 54.840 -0.097 0.000 0.869 7 L CB 0.503 42.449 42.059 -0.189 0.000 1.130 7 L HN 0.083 nan 8.230 nan 0.000 0.474 8 K N 4.131 124.518 120.400 -0.022 0.000 2.468 8 K HA 0.534 4.835 4.320 -0.031 0.000 0.252 8 K C -1.341 175.256 176.600 -0.004 0.000 0.932 8 K CA -1.080 55.187 56.287 -0.034 0.000 0.794 8 K CB 2.241 34.730 32.500 -0.018 0.000 1.241 8 K HN 0.409 nan 8.250 nan 0.000 0.428 9 K N 0.707 121.069 120.400 -0.062 0.000 2.422 9 K HA 0.470 4.771 4.320 -0.031 0.000 0.251 9 K C -1.494 175.011 176.600 -0.158 0.000 0.933 9 K CA -0.413 55.813 56.287 -0.102 0.000 0.798 9 K CB 2.174 34.592 32.500 -0.136 0.000 1.238 9 K HN 0.420 nan 8.250 nan 0.000 0.428 10 S N 3.051 118.628 115.700 -0.205 0.000 2.594 10 S HA 0.522 4.973 4.470 -0.031 0.000 0.296 10 S C -1.530 172.936 174.600 -0.223 0.000 1.124 10 S CA -0.550 57.558 58.200 -0.152 0.000 1.011 10 S CB 0.250 63.411 63.200 -0.064 0.000 1.016 10 S HN 0.446 nan 8.310 nan 0.000 0.485 11 F N 3.325 123.279 119.950 0.007 0.000 2.368 11 F HA 0.511 5.019 4.527 -0.033 0.000 0.362 11 F C 1.396 177.199 175.800 0.005 0.000 1.137 11 F CA 0.615 58.620 58.000 0.009 0.000 1.161 11 F CB 0.282 39.288 39.000 0.009 0.000 1.265 11 F HN 0.927 nan 8.300 nan 0.000 0.530 12 G N 2.399 111.284 108.800 0.142 0.000 2.574 12 G HA2 -0.393 3.548 3.960 -0.031 0.000 0.301 12 G HA3 -0.393 3.548 3.960 -0.031 0.000 0.301 12 G C 1.297 176.231 174.900 0.055 0.000 1.166 12 G CA 0.557 45.710 45.100 0.088 0.000 0.971 12 G HN 0.796 nan 8.290 nan 0.000 0.542 13 S N -0.026 115.707 115.700 0.055 0.000 2.501 13 S HA 0.450 4.901 4.470 -0.031 0.000 0.220 13 S C 1.165 175.787 174.600 0.037 0.000 0.997 13 S CA 0.803 59.025 58.200 0.037 0.000 0.919 13 S CB 0.257 63.476 63.200 0.031 0.000 0.778 13 S HN 0.740 nan 8.310 nan 0.000 0.523 14 L N 2.299 123.558 121.223 0.060 0.000 2.276 14 L HA 0.399 4.720 4.340 -0.031 0.000 0.286 14 L C -0.108 176.787 176.870 0.042 0.000 1.061 14 L CA -0.324 54.550 54.840 0.057 0.000 0.807 14 L CB 1.356 43.467 42.059 0.086 0.000 1.177 14 L HN 0.261 nan 8.230 nan 0.000 0.429 15 E N 2.763 122.965 120.200 0.004 0.000 2.194 15 E HA 0.122 4.453 4.350 -0.031 0.000 0.284 15 E C 0.286 176.859 176.600 -0.045 0.000 1.035 15 E CA -0.324 56.053 56.400 -0.037 0.000 0.836 15 E CB 1.565 31.228 29.700 -0.062 0.000 1.070 15 E HN 0.525 nan 8.360 nan 0.000 0.401 16 V N 5.177 125.068 119.914 -0.037 0.000 2.795 16 V HA 0.069 4.170 4.120 -0.031 0.000 0.243 16 V C 0.495 176.526 176.094 -0.105 0.000 1.069 16 V CA 0.546 62.838 62.300 -0.014 0.000 1.089 16 V CB 0.163 32.059 31.823 0.121 0.000 0.756 16 V HN 0.580 nan 8.190 nan 0.000 0.471 17 L N 1.109 122.248 121.223 -0.140 0.000 2.325 17 L HA 0.484 4.805 4.340 -0.031 0.000 0.281 17 L C -0.155 176.561 176.870 -0.256 0.000 1.004 17 L CA -0.223 54.496 54.840 -0.203 0.000 0.823 17 L CB 1.701 43.679 42.059 -0.136 0.000 1.236 17 L HN 0.030 nan 8.230 nan 0.000 0.415 18 K N 3.017 123.155 120.400 -0.436 0.000 3.082 18 K HA 0.406 4.707 4.320 -0.031 0.000 0.203 18 K C 0.130 176.581 176.600 -0.249 0.000 1.177 18 K CA -0.314 55.707 56.287 -0.445 0.000 1.041 18 K CB 1.199 33.205 32.500 -0.823 0.000 1.312 18 K HN 0.877 nan 8.250 nan 0.000 0.526 19 G N 2.011 110.733 108.800 -0.130 0.000 2.894 19 G HA2 -0.180 3.762 3.960 -0.031 0.000 0.263 19 G HA3 -0.180 3.762 3.960 -0.031 0.000 0.263 19 G C -0.470 174.399 174.900 -0.051 0.000 1.013 19 G CA -0.822 44.260 45.100 -0.030 0.000 1.226 19 G HN 0.387 nan 8.290 nan 0.000 0.563 20 I N 1.909 122.403 120.570 -0.128 0.000 2.377 20 I HA 0.394 4.545 4.170 -0.031 0.000 0.293 20 I C -0.216 175.785 176.117 -0.193 0.000 0.987 20 I CA -1.009 60.168 61.300 -0.205 0.000 1.185 20 I CB 1.693 39.472 38.000 -0.369 0.000 1.341 20 I HN 0.269 nan 8.210 nan 0.000 0.455 21 N N 6.030 124.607 118.700 -0.205 0.000 2.399 21 N HA 0.564 5.285 4.740 -0.031 0.000 0.280 21 N C -1.268 174.019 175.510 -0.372 0.000 1.008 21 N CA -0.304 52.592 53.050 -0.257 0.000 0.894 21 N CB 2.845 41.270 38.487 -0.104 0.000 1.273 21 N HN 0.173 nan 8.380 nan 0.000 0.486 22 V N 2.213 121.760 119.914 -0.610 0.000 2.851 22 V HA 0.359 4.460 4.120 -0.031 0.000 0.307 22 V C -1.325 174.277 176.094 -0.819 0.000 1.129 22 V CA -0.721 61.271 62.300 -0.514 0.000 0.932 22 V CB 2.152 33.870 31.823 -0.176 0.000 1.024 22 V HN 0.687 nan 8.190 nan 0.000 0.426 23 H N 3.929 122.964 119.070 -0.058 0.000 3.078 23 H HA 0.625 5.163 4.556 -0.031 0.000 0.319 23 H C -0.826 174.493 175.328 -0.015 0.000 0.995 23 H CA -0.316 55.702 56.048 -0.050 0.000 1.417 23 H CB 1.350 31.073 29.762 -0.064 0.000 1.598 23 H HN 0.507 nan 8.280 nan 0.000 0.515 24 I N 2.705 123.310 120.570 0.058 0.000 2.339 24 I HA 0.287 4.438 4.170 -0.031 0.000 0.290 24 I C 0.340 176.484 176.117 0.046 0.000 0.994 24 I CA -0.619 60.709 61.300 0.047 0.000 1.191 24 I CB 1.264 39.283 38.000 0.031 0.000 1.343 24 I HN 0.441 nan 8.210 nan 0.000 0.458 25 R N 5.585 126.110 120.500 0.042 0.000 2.582 25 R HA 0.202 4.523 4.340 -0.031 0.000 0.271 25 R C -0.039 176.277 176.300 0.026 0.000 1.078 25 R CA -0.491 55.629 56.100 0.033 0.000 1.127 25 R CB 0.797 31.114 30.300 0.027 0.000 1.038 25 R HN 0.578 nan 8.270 nan 0.000 0.500 26 E N 0.544 120.758 120.200 0.023 0.000 2.452 26 E HA -0.008 4.323 4.350 -0.031 0.000 0.261 26 E C 0.543 177.154 176.600 0.019 0.000 0.987 26 E CA 1.317 57.729 56.400 0.019 0.000 0.926 26 E CB 0.433 30.143 29.700 0.017 0.000 0.934 26 E HN 0.913 nan 8.360 nan 0.000 0.452 27 G N 3.241 112.054 108.800 0.021 0.000 2.162 27 G HA2 -0.295 3.647 3.960 -0.031 0.000 0.260 27 G HA3 -0.295 3.647 3.960 -0.031 0.000 0.260 27 G C 0.082 174.994 174.900 0.021 0.000 0.976 27 G CA 0.204 45.317 45.100 0.021 0.000 0.655 27 G HN 0.562 nan 8.290 nan 0.000 0.533 28 E N -0.407 119.808 120.200 0.024 0.000 2.313 28 E HA 0.475 4.806 4.350 -0.031 0.000 0.272 28 E C -0.277 176.343 176.600 0.034 0.000 1.038 28 E CA -0.529 55.886 56.400 0.024 0.000 0.863 28 E CB 2.072 31.788 29.700 0.026 0.000 1.060 28 E HN 0.088 nan 8.360 nan 0.000 0.402 29 V N 3.727 123.658 119.914 0.028 0.000 2.304 29 V HA 0.142 4.243 4.120 -0.031 0.000 0.278 29 V C -0.235 175.888 176.094 0.049 0.000 1.018 29 V CA -0.618 61.709 62.300 0.045 0.000 0.814 29 V CB 1.236 33.068 31.823 0.015 0.000 1.021 29 V HN 0.365 nan 8.190 nan 0.000 0.440 30 V N 5.922 125.879 119.914 0.072 0.000 2.407 30 V HA 0.394 4.496 4.120 -0.031 0.000 0.278 30 V C 0.111 176.271 176.094 0.109 0.000 1.037 30 V CA -0.461 61.884 62.300 0.075 0.000 0.900 30 V CB 1.867 33.734 31.823 0.074 0.000 0.983 30 V HN 0.556 nan 8.190 nan 0.000 0.459 31 V N 6.105 126.083 119.914 0.107 0.000 2.394 31 V HA 0.420 4.521 4.120 -0.031 0.000 0.282 31 V C -0.063 176.107 176.094 0.126 0.000 1.031 31 V CA -0.477 61.912 62.300 0.148 0.000 0.881 31 V CB 1.837 33.772 31.823 0.187 0.000 0.982 31 V HN 0.601 nan 8.190 nan 0.000 0.451 32 V N 6.853 126.848 119.914 0.135 0.000 2.384 32 V HA 0.571 4.672 4.120 -0.031 0.000 0.287 32 V C -0.065 176.103 176.094 0.123 0.000 1.020 32 V CA -0.357 62.009 62.300 0.110 0.000 0.850 32 V CB 1.404 33.301 31.823 0.123 0.000 0.987 32 V HN 0.806 nan 8.190 nan 0.000 0.436 33 I N 1.776 122.422 120.570 0.126 0.000 3.108 33 I HA 1.123 5.274 4.170 -0.031 0.000 0.312 33 I C 0.082 176.199 176.117 -0.000 0.000 1.095 33 I CA -0.823 60.575 61.300 0.164 0.000 1.000 33 I CB 2.596 40.794 38.000 0.330 0.000 1.229 33 I HN 0.796 nan 8.210 nan 0.000 0.454 34 G N 1.813 110.492 108.800 -0.201 0.000 2.337 34 G HA2 0.252 4.194 3.960 -0.031 0.000 0.310 34 G HA3 0.252 4.194 3.960 -0.031 0.000 0.310 34 G C -3.356 171.376 174.900 -0.281 0.000 1.534 34 G CA -0.774 43.983 45.100 -0.572 0.000 0.982 34 G HN 0.625 nan 8.290 nan 0.000 0.672 35 P HA 0.305 nan 4.420 nan 0.000 0.272 35 P C 0.430 177.802 177.300 0.120 0.000 1.248 35 P CA 0.035 63.273 63.100 0.230 0.000 0.799 35 P CB 0.774 32.618 31.700 0.241 0.000 0.997 36 S N -1.337 114.448 115.700 0.141 0.000 2.565 36 S HA 0.432 4.883 4.470 -0.031 0.000 0.276 36 S C 1.185 175.821 174.600 0.060 0.000 1.326 36 S CA 0.735 58.992 58.200 0.096 0.000 1.045 36 S CB -1.171 62.088 63.200 0.097 0.000 0.918 36 S HN 0.902 nan 8.310 nan 0.000 0.505 37 G N 2.462 111.288 108.800 0.044 0.000 2.137 37 G HA2 -0.244 3.698 3.960 -0.031 0.000 0.237 37 G HA3 -0.244 3.698 3.960 -0.031 0.000 0.237 37 G C 0.427 175.331 174.900 0.006 0.000 1.002 37 G CA 0.509 45.627 45.100 0.029 0.000 0.702 37 G HN 1.342 nan 8.290 nan 0.000 0.515 38 S N -0.933 114.756 115.700 -0.019 0.000 2.572 38 S HA 0.484 4.936 4.470 -0.031 0.000 0.228 38 S C 1.881 176.435 174.600 -0.078 0.000 0.963 38 S CA 0.938 59.093 58.200 -0.075 0.000 0.939 38 S CB 0.770 63.881 63.200 -0.148 0.000 0.804 38 S HN 2.243 nan 8.310 nan 0.000 0.480 39 G N 2.014 110.807 108.800 -0.012 0.000 2.175 39 G HA2 -0.301 3.640 3.960 -0.031 0.000 0.244 39 G HA3 -0.301 3.640 3.960 -0.031 0.000 0.244 39 G C 0.822 175.760 174.900 0.063 0.000 0.982 39 G CA 0.365 45.479 45.100 0.023 0.000 0.641 39 G HN 0.493 nan 8.290 nan 0.000 0.527 40 K N 0.548 120.976 120.400 0.048 0.000 2.020 40 K HA -0.098 4.203 4.320 -0.031 0.000 0.212 40 K C 2.623 179.314 176.600 0.151 0.000 1.050 40 K CA 1.854 58.201 56.287 0.100 0.000 0.929 40 K CB -0.377 32.164 32.500 0.069 0.000 0.714 40 K HN 0.328 nan 8.250 nan 0.000 0.443 41 S N 0.410 116.182 115.700 0.121 0.000 2.383 41 S HA -0.104 4.347 4.470 -0.031 0.000 0.227 41 S C 2.040 176.727 174.600 0.145 0.000 1.026 41 S CA 1.554 59.827 58.200 0.122 0.000 0.981 41 S CB -0.271 63.005 63.200 0.127 0.000 0.818 41 S HN 0.347 nan 8.310 nan 0.000 0.472 42 T N 1.875 116.537 114.554 0.180 0.000 2.777 42 T HA -0.043 4.288 4.350 -0.031 0.000 0.266 42 T C 1.420 176.226 174.700 0.177 0.000 1.040 42 T CA 1.020 63.247 62.100 0.212 0.000 1.141 42 T CB -0.393 68.628 68.868 0.256 0.000 0.868 42 T HN 0.416 nan 8.240 nan 0.000 0.444 43 F N 2.155 122.102 119.950 -0.005 0.000 2.095 43 F HA -0.048 4.460 4.527 -0.031 0.000 0.298 43 F C 1.875 177.647 175.800 -0.047 0.000 1.104 43 F CA 1.067 59.034 58.000 -0.054 0.000 1.232 43 F CB -0.753 38.203 39.000 -0.073 0.000 0.987 43 F HN 0.071 nan 8.300 nan 0.000 0.475 44 L N -0.182 120.946 121.223 -0.159 0.000 2.083 44 L HA -0.187 4.134 4.340 -0.031 0.000 0.209 44 L C 2.633 179.394 176.870 -0.182 0.000 1.083 44 L CA 1.356 56.023 54.840 -0.288 0.000 0.752 44 L CB -0.703 41.258 42.059 -0.164 0.000 0.899 44 L HN 0.087 nan 8.230 nan 0.000 0.433 45 R N -0.917 119.561 120.500 -0.037 0.000 2.115 45 R HA -0.121 4.200 4.340 -0.031 0.000 0.230 45 R C 2.391 178.697 176.300 0.010 0.000 1.111 45 R CA 1.366 57.485 56.100 0.032 0.000 0.976 45 R CB -0.493 29.887 30.300 0.132 0.000 0.870 45 R HN 0.408 nan 8.270 nan 0.000 0.445 46 C N 0.497 119.786 119.300 -0.020 0.000 2.446 46 C HA -0.006 4.435 4.460 -0.031 0.000 0.277 46 C C 2.483 177.432 174.990 -0.068 0.000 1.275 46 C CA 0.457 59.477 59.018 0.003 0.000 1.727 46 C CB -0.747 26.970 27.740 -0.038 0.000 2.010 46 C HN 0.437 nan 8.230 nan 0.000 0.486 47 L N 1.056 122.150 121.223 -0.215 0.000 2.141 47 L HA -0.091 4.230 4.340 -0.031 0.000 0.209 47 L C 2.000 178.788 176.870 -0.137 0.000 1.094 47 L CA 1.381 56.083 54.840 -0.231 0.000 0.763 47 L CB -0.627 41.193 42.059 -0.399 0.000 0.908 47 L HN 0.369 nan 8.230 nan 0.000 0.437 48 N N 0.073 118.702 118.700 -0.118 0.000 2.322 48 N HA 0.051 4.772 4.740 -0.031 0.000 0.194 48 N C 0.747 176.245 175.510 -0.019 0.000 1.126 48 N CA 0.057 53.059 53.050 -0.082 0.000 0.845 48 N CB 0.202 38.626 38.487 -0.106 0.000 0.976 48 N HN 0.136 nan 8.380 nan 0.000 0.475 49 L N -0.519 120.709 121.223 0.009 0.000 4.040 49 L HA -0.245 4.076 4.340 -0.031 0.000 0.410 49 L C 0.295 177.197 176.870 0.054 0.000 1.187 49 L CA 0.091 54.959 54.840 0.046 0.000 0.956 49 L CB -1.347 40.731 42.059 0.033 0.000 2.022 49 L HN 0.270 nan 8.230 nan 0.000 0.897 50 L N -1.023 120.240 121.223 0.066 0.000 2.592 50 L HA 0.188 4.509 4.340 -0.031 0.000 0.227 50 L C 0.815 177.745 176.870 0.100 0.000 1.127 50 L CA 0.259 55.152 54.840 0.089 0.000 0.884 50 L CB 0.205 42.341 42.059 0.128 0.000 1.065 50 L HN 0.212 nan 8.230 nan 0.000 0.457 51 E N 0.642 120.902 120.200 0.100 0.000 2.308 51 E HA 0.188 4.519 4.350 -0.031 0.000 0.275 51 E C -1.314 175.355 176.600 0.114 0.000 0.890 51 E CA -0.703 55.761 56.400 0.106 0.000 0.754 51 E CB 1.528 31.302 29.700 0.123 0.000 1.207 51 E HN 0.085 nan 8.360 nan 0.000 0.426 52 D N 2.286 122.717 120.400 0.052 0.000 2.340 52 D HA 0.390 5.011 4.640 -0.031 0.000 0.251 52 D C -0.324 176.009 176.300 0.056 0.000 1.080 52 D CA -0.392 53.602 54.000 -0.011 0.000 0.971 52 D CB 0.791 41.527 40.800 -0.106 0.000 1.137 52 D HN 0.306 nan 8.370 nan 0.000 0.475 53 F N -1.996 117.913 119.950 -0.067 0.000 2.620 53 F HA 0.428 4.936 4.527 -0.032 0.000 0.320 53 F C 0.376 176.135 175.800 -0.067 0.000 1.069 53 F CA -0.973 56.979 58.000 -0.081 0.000 0.953 53 F CB 1.138 40.107 39.000 -0.051 0.000 1.322 53 F HN 0.029 nan 8.300 nan 0.000 0.479 54 D N 0.346 120.815 120.400 0.115 0.000 2.165 54 D HA 0.046 4.667 4.640 -0.031 0.000 0.213 54 D C -0.144 176.209 176.300 0.089 0.000 0.983 54 D CA 0.977 54.996 54.000 0.032 0.000 0.881 54 D CB -0.076 40.728 40.800 0.006 0.000 1.028 54 D HN 0.670 nan 8.370 nan 0.000 0.457 55 E N -0.407 119.879 120.200 0.143 0.000 2.243 55 E HA 0.511 4.843 4.350 -0.031 0.000 0.260 55 E C 0.205 176.933 176.600 0.214 0.000 0.985 55 E CA -0.643 55.840 56.400 0.138 0.000 0.858 55 E CB 2.060 31.802 29.700 0.070 0.000 1.210 55 E HN 0.267 nan 8.360 nan 0.000 0.411 56 G N 0.999 109.897 108.800 0.164 0.000 2.728 56 G HA2 -0.179 3.762 3.960 -0.031 0.000 0.294 56 G HA3 -0.179 3.762 3.960 -0.031 0.000 0.294 56 G C -0.954 174.091 174.900 0.241 0.000 1.342 56 G CA -0.200 44.991 45.100 0.151 0.000 0.866 56 G HN 0.638 nan 8.290 nan 0.000 0.534 57 E N -1.363 118.937 120.200 0.167 0.000 2.343 57 E HA 0.752 5.083 4.350 -0.031 0.000 0.270 57 E C -0.991 175.662 176.600 0.088 0.000 0.895 57 E CA -1.245 55.276 56.400 0.202 0.000 0.767 57 E CB 2.439 32.208 29.700 0.115 0.000 1.248 57 E HN 0.671 nan 8.360 nan 0.000 0.440 58 I N 2.450 123.080 120.570 0.099 0.000 2.468 58 I HA 0.287 4.438 4.170 -0.031 0.000 0.285 58 I C -1.259 174.910 176.117 0.086 0.000 1.039 58 I CA -0.987 60.313 61.300 -0.000 0.000 1.074 58 I CB 1.459 39.355 38.000 -0.174 0.000 1.228 58 I HN 0.470 nan 8.210 nan 0.000 0.436 59 I N 7.418 128.038 120.570 0.084 0.000 2.354 59 I HA 0.317 4.468 4.170 -0.031 0.000 0.286 59 I C -0.193 175.952 176.117 0.047 0.000 1.007 59 I CA -0.312 61.036 61.300 0.079 0.000 1.167 59 I CB 1.107 39.171 38.000 0.106 0.000 1.320 59 I HN 0.273 nan 8.210 nan 0.000 0.458 60 I N 5.574 126.163 120.570 0.031 0.000 2.301 60 I HA 0.143 4.294 4.170 -0.031 0.000 0.292 60 I C 0.466 176.592 176.117 0.016 0.000 1.046 60 I CA -0.087 61.218 61.300 0.010 0.000 1.282 60 I CB 0.037 38.034 38.000 -0.004 0.000 1.409 60 I HN 0.663 nan 8.210 nan 0.000 0.484 61 D N 5.914 126.325 120.400 0.017 0.000 2.735 61 D HA -0.197 4.424 4.640 -0.031 0.000 0.235 61 D C 1.284 177.599 176.300 0.025 0.000 1.175 61 D CA 1.429 55.441 54.000 0.020 0.000 0.683 61 D CB -0.649 40.157 40.800 0.010 0.000 1.008 61 D HN 1.090 nan 8.370 nan 0.000 0.416 62 G N -0.470 108.352 108.800 0.036 0.000 2.234 62 G HA2 -0.320 3.621 3.960 -0.031 0.000 0.260 62 G HA3 -0.320 3.621 3.960 -0.031 0.000 0.260 62 G C 0.352 175.272 174.900 0.034 0.000 0.987 62 G CA 0.278 45.399 45.100 0.036 0.000 0.625 62 G HN 0.562 nan 8.290 nan 0.000 0.532 63 I N 1.780 122.369 120.570 0.032 0.000 2.307 63 I HA 0.332 4.483 4.170 -0.031 0.000 0.289 63 I C 0.296 176.439 176.117 0.044 0.000 1.021 63 I CA -1.576 59.743 61.300 0.032 0.000 1.224 63 I CB 1.302 39.316 38.000 0.024 0.000 1.376 63 I HN 0.184 nan 8.210 nan 0.000 0.470 64 N N 6.223 124.951 118.700 0.048 0.000 2.497 64 N HA 0.108 4.830 4.740 -0.031 0.000 0.268 64 N C 0.873 176.428 175.510 0.074 0.000 1.171 64 N CA 0.097 53.188 53.050 0.067 0.000 0.948 64 N CB 1.034 39.554 38.487 0.055 0.000 1.069 64 N HN 0.578 nan 8.380 nan 0.000 0.460 65 L N 2.804 124.096 121.223 0.116 0.000 2.456 65 L HA -0.055 4.266 4.340 -0.031 0.000 0.224 65 L C 1.111 178.027 176.870 0.077 0.000 1.148 65 L CA 0.990 55.901 54.840 0.118 0.000 0.825 65 L CB -0.074 42.111 42.059 0.209 0.000 0.937 65 L HN 0.464 nan 8.230 nan 0.000 0.450 66 K N -0.213 120.228 120.400 0.068 0.000 2.646 66 K HA 0.329 4.630 4.320 -0.031 0.000 0.206 66 K C 0.138 176.738 176.600 -0.000 0.000 1.069 66 K CA -0.297 55.990 56.287 0.000 0.000 1.067 66 K CB 1.060 33.537 32.500 -0.039 0.000 0.807 66 K HN 0.059 nan 8.250 nan 0.000 0.482 67 A N 1.272 124.100 122.820 0.013 0.000 2.302 67 A HA 0.188 4.489 4.320 -0.031 0.000 0.285 67 A C 1.247 178.831 177.584 -0.001 0.000 1.105 67 A CA -0.317 51.724 52.037 0.007 0.000 0.816 67 A CB 0.896 19.904 19.000 0.014 0.000 1.067 67 A HN 0.210 nan 8.150 nan 0.000 0.489 68 K N 1.215 121.613 120.400 -0.004 0.000 1.991 68 K HA -0.183 4.118 4.320 -0.031 0.000 0.212 68 K C 0.664 177.263 176.600 -0.003 0.000 1.049 68 K CA 2.471 58.755 56.287 -0.006 0.000 0.932 68 K CB -0.217 32.279 32.500 -0.006 0.000 0.717 68 K HN 0.724 nan 8.250 nan 0.000 0.441 69 D N 0.676 121.077 120.400 0.001 0.000 2.676 69 D HA 0.008 4.629 4.640 -0.031 0.000 0.239 69 D C -0.826 175.477 176.300 0.005 0.000 1.213 69 D CA -0.132 53.870 54.000 0.002 0.000 0.835 69 D CB -0.716 40.086 40.800 0.003 0.000 1.009 69 D HN 0.171 nan 8.370 nan 0.000 0.479 70 T N 0.019 114.576 114.554 0.005 0.000 2.799 70 T HA 0.204 4.535 4.350 -0.031 0.000 0.286 70 T C 0.084 174.788 174.700 0.006 0.000 0.973 70 T CA -0.898 61.206 62.100 0.008 0.000 1.035 70 T CB 1.260 70.135 68.868 0.012 0.000 0.932 70 T HN 0.182 nan 8.240 nan 0.000 0.469 71 N N 3.050 121.754 118.700 0.007 0.000 2.521 71 N HA 0.158 4.879 4.740 -0.031 0.000 0.236 71 N C 0.713 176.227 175.510 0.006 0.000 1.067 71 N CA -0.454 52.599 53.050 0.006 0.000 0.939 71 N CB 0.302 38.794 38.487 0.007 0.000 1.201 71 N HN 0.432 nan 8.380 nan 0.000 0.511 72 L N 3.161 124.387 121.223 0.005 0.000 2.046 72 L HA -0.131 4.190 4.340 -0.031 0.000 0.208 72 L C 2.207 179.079 176.870 0.003 0.000 1.077 72 L CA 1.025 55.869 54.840 0.006 0.000 0.747 72 L CB -0.354 41.708 42.059 0.005 0.000 0.896 72 L HN 0.624 nan 8.230 nan 0.000 0.432 73 N N -0.355 118.345 118.700 0.001 0.000 2.512 73 N HA -0.136 4.585 4.740 -0.031 0.000 0.183 73 N C 1.711 177.218 175.510 -0.006 0.000 1.073 73 N CA 0.655 53.704 53.050 -0.002 0.000 0.911 73 N CB 0.152 38.639 38.487 0.001 0.000 0.964 73 N HN 0.408 nan 8.380 nan 0.000 0.447 74 K N 0.475 120.873 120.400 -0.003 0.000 2.031 74 K HA -0.058 4.244 4.320 -0.031 0.000 0.205 74 K C 1.993 178.586 176.600 -0.012 0.000 1.049 74 K CA 0.719 57.003 56.287 -0.005 0.000 0.939 74 K CB -0.063 32.438 32.500 0.002 0.000 0.717 74 K HN -0.000 nan 8.250 nan 0.000 0.438 75 V N 0.691 120.600 119.914 -0.008 0.000 2.453 75 V HA -0.190 3.911 4.120 -0.031 0.000 0.247 75 V C 1.901 177.980 176.094 -0.024 0.000 1.048 75 V CA 1.349 63.641 62.300 -0.013 0.000 1.049 75 V CB -0.338 31.483 31.823 -0.003 0.000 0.672 75 V HN 0.242 nan 8.190 nan 0.000 0.457 76 R N 0.215 120.704 120.500 -0.019 0.000 2.091 76 R HA -0.170 4.151 4.340 -0.031 0.000 0.238 76 R C 2.321 178.597 176.300 -0.041 0.000 1.136 76 R CA 2.267 58.353 56.100 -0.024 0.000 0.959 76 R CB -0.399 29.894 30.300 -0.011 0.000 0.856 76 R HN 0.688 nan 8.270 nan 0.000 0.437 77 E N 0.190 120.364 120.200 -0.043 0.000 2.208 77 E HA -0.167 4.164 4.350 -0.031 0.000 0.193 77 E C 1.740 178.295 176.600 -0.074 0.000 0.988 77 E CA 0.659 57.020 56.400 -0.065 0.000 0.828 77 E CB 0.065 29.726 29.700 -0.065 0.000 0.763 77 E HN 0.354 nan 8.360 nan 0.000 0.478 78 E N 0.407 120.573 120.200 -0.057 0.000 2.153 78 E HA -0.078 4.253 4.350 -0.031 0.000 0.194 78 E C -0.130 176.428 176.600 -0.070 0.000 0.988 78 E CA 0.540 56.907 56.400 -0.055 0.000 0.811 78 E CB 0.471 30.149 29.700 -0.037 0.000 0.746 78 E HN -0.072 nan 8.360 nan 0.000 0.466 79 V N 0.602 120.468 119.914 -0.079 0.000 2.398 79 V HA 0.515 4.616 4.120 -0.031 0.000 0.286 79 V C 0.388 176.402 176.094 -0.133 0.000 1.026 79 V CA -0.499 61.737 62.300 -0.106 0.000 0.868 79 V CB 1.397 33.156 31.823 -0.106 0.000 0.982 79 V HN 0.163 nan 8.190 nan 0.000 0.443 80 G N 3.841 112.538 108.800 -0.172 0.000 2.410 80 G HA2 0.746 4.687 3.960 -0.031 0.000 0.330 80 G HA3 0.746 4.687 3.960 -0.031 0.000 0.330 80 G C -0.984 173.726 174.900 -0.316 0.000 1.142 80 G CA -0.630 44.343 45.100 -0.212 0.000 0.902 80 G HN 0.616 nan 8.290 nan 0.000 0.491 81 M N 1.388 120.777 119.600 -0.351 0.000 2.433 81 M HA 0.537 4.998 4.480 -0.031 0.000 0.290 81 M C -1.681 174.267 176.300 -0.587 0.000 1.173 81 M CA -0.673 54.305 55.300 -0.536 0.000 0.905 81 M CB 2.497 34.746 32.600 -0.585 0.000 1.692 81 M HN 0.275 nan 8.290 nan 0.000 0.462 82 V N 4.871 124.374 119.914 -0.686 0.000 2.444 82 V HA 0.508 4.609 4.120 -0.031 0.000 0.294 82 V C -0.799 175.036 176.094 -0.432 0.000 1.022 82 V CA -0.476 61.557 62.300 -0.445 0.000 0.850 82 V CB 1.406 33.029 31.823 -0.333 0.000 0.992 82 V HN 0.718 nan 8.190 nan 0.000 0.426 83 F N 1.567 121.465 119.950 -0.088 0.000 2.380 83 F HA 0.332 4.842 4.527 -0.028 0.000 0.319 83 F C 1.668 177.425 175.800 -0.072 0.000 1.113 83 F CA -0.231 57.736 58.000 -0.055 0.000 1.056 83 F CB 0.803 39.790 39.000 -0.022 0.000 1.289 83 F HN 0.478 nan 8.300 nan 0.000 0.515 84 Q N 0.048 119.927 119.800 0.131 0.000 2.124 84 Q HA -0.020 4.301 4.340 -0.031 0.000 0.202 84 Q C 0.104 176.040 176.000 -0.106 0.000 0.977 84 Q CA 1.529 57.330 55.803 -0.003 0.000 0.850 84 Q CB 0.339 29.074 28.738 -0.006 0.000 0.901 84 Q HN 0.601 nan 8.270 nan 0.000 0.429 85 R N -2.701 117.692 120.500 -0.177 0.000 2.810 85 R HA 0.287 4.608 4.340 -0.031 0.000 0.266 85 R C -0.653 175.402 176.300 -0.408 0.000 1.061 85 R CA -0.439 55.349 56.100 -0.520 0.000 0.943 85 R CB 0.922 30.524 30.300 -1.163 0.000 1.237 85 R HN 0.187 nan 8.270 nan 0.000 0.459 86 F N -0.598 119.309 119.950 -0.072 0.000 3.080 86 F HA -0.281 4.230 4.527 -0.026 0.000 0.292 86 F C 0.417 176.094 175.800 -0.204 0.000 0.891 86 F CA 0.222 58.135 58.000 -0.145 0.000 1.086 86 F CB -1.771 37.119 39.000 -0.184 0.000 1.095 86 F HN 0.615 nan 8.300 nan 0.000 0.633 87 N N 0.484 119.157 118.700 -0.044 0.000 2.395 87 N HA 0.202 4.923 4.740 -0.031 0.000 0.175 87 N C 0.340 175.682 175.510 -0.280 0.000 1.029 87 N CA 0.617 53.617 53.050 -0.084 0.000 0.897 87 N CB 0.257 38.739 38.487 -0.009 0.000 0.991 87 N HN 0.332 nan 8.380 nan 0.000 0.441 88 L N 0.351 121.417 121.223 -0.262 0.000 2.331 88 L HA 0.430 4.751 4.340 -0.031 0.000 0.275 88 L C -0.783 175.862 176.870 -0.376 0.000 1.022 88 L CA -0.855 53.788 54.840 -0.329 0.000 0.812 88 L CB 1.299 43.275 42.059 -0.139 0.000 1.257 88 L HN -0.053 nan 8.230 nan 0.000 0.435 89 F N 2.954 122.861 119.950 -0.071 0.000 2.421 89 F HA 0.231 4.747 4.527 -0.019 0.000 0.358 89 F C -1.103 174.592 175.800 -0.176 0.000 1.115 89 F CA -1.423 56.477 58.000 -0.168 0.000 1.160 89 F CB 0.861 39.651 39.000 -0.352 0.000 1.123 89 F HN 0.382 nan 8.300 nan 0.000 0.508 90 P HA -0.179 nan 4.420 nan 0.000 0.226 90 P C 0.535 177.972 177.300 0.227 0.000 1.153 90 P CA 1.546 64.736 63.100 0.150 0.000 0.777 90 P CB -0.250 31.547 31.700 0.163 0.000 0.794 91 H N -3.050 116.174 119.070 0.257 0.000 2.526 91 H HA 0.448 4.992 4.556 -0.020 0.000 0.274 91 H C 0.738 176.267 175.328 0.336 0.000 0.999 91 H CA -0.345 55.853 56.048 0.251 0.000 1.157 91 H CB -0.560 29.285 29.762 0.138 0.000 1.407 91 H HN 0.036 nan 8.280 nan 0.000 0.568 92 M N 0.536 120.167 119.600 0.052 0.000 2.530 92 M HA 0.248 4.709 4.480 -0.031 0.000 0.307 92 M C -0.195 175.982 176.300 -0.206 0.000 1.161 92 M CA -0.922 54.371 55.300 -0.012 0.000 0.903 92 M CB 2.610 35.163 32.600 -0.078 0.000 1.711 92 M HN 0.172 nan 8.290 nan 0.000 0.451 93 T N 0.358 114.675 114.554 -0.396 0.000 2.856 93 T HA 0.173 4.504 4.350 -0.031 0.000 0.306 93 T C 1.213 175.771 174.700 -0.236 0.000 1.062 93 T CA -0.459 61.328 62.100 -0.521 0.000 1.083 93 T CB 0.768 69.406 68.868 -0.383 0.000 0.984 93 T HN 0.439 nan 8.240 nan 0.000 0.542 94 V N 4.254 124.048 119.914 -0.201 0.000 2.282 94 V HA -0.149 3.953 4.120 -0.031 0.000 0.249 94 V C 2.583 178.612 176.094 -0.107 0.000 1.057 94 V CA 2.239 64.466 62.300 -0.121 0.000 1.032 94 V CB -0.994 30.765 31.823 -0.107 0.000 0.645 94 V HN 0.834 nan 8.190 nan 0.000 0.447 95 L N 0.301 121.440 121.223 -0.141 0.000 2.012 95 L HA -0.220 4.101 4.340 -0.031 0.000 0.210 95 L C 2.216 179.053 176.870 -0.054 0.000 1.073 95 L CA 2.301 57.074 54.840 -0.113 0.000 0.748 95 L CB -0.620 41.335 42.059 -0.173 0.000 0.891 95 L HN 0.398 nan 8.230 nan 0.000 0.431 96 N N -0.787 117.883 118.700 -0.051 0.000 2.309 96 N HA -0.175 4.546 4.740 -0.031 0.000 0.182 96 N C 1.475 176.996 175.510 0.018 0.000 1.018 96 N CA 0.783 53.829 53.050 -0.008 0.000 0.876 96 N CB -0.139 38.343 38.487 -0.007 0.000 0.972 96 N HN 0.427 nan 8.380 nan 0.000 0.434 97 N N 1.391 120.095 118.700 0.006 0.000 2.084 97 N HA -0.076 4.646 4.740 -0.031 0.000 0.190 97 N C 1.733 177.268 175.510 0.043 0.000 1.030 97 N CA 0.983 54.066 53.050 0.055 0.000 0.849 97 N CB -0.061 38.428 38.487 0.002 0.000 1.012 97 N HN 0.253 nan 8.380 nan 0.000 0.423 98 I N 0.708 121.279 120.570 0.002 0.000 2.394 98 I HA -0.183 3.968 4.170 -0.031 0.000 0.251 98 I C 1.990 178.112 176.117 0.008 0.000 1.136 98 I CA 1.177 62.473 61.300 -0.006 0.000 1.425 98 I CB -0.356 37.632 38.000 -0.020 0.000 1.079 98 I HN 0.213 nan 8.210 nan 0.000 0.425 99 T N -1.537 113.033 114.554 0.026 0.000 3.107 99 T HA 0.081 4.412 4.350 -0.031 0.000 0.249 99 T C 1.653 176.385 174.700 0.053 0.000 1.096 99 T CA -0.130 61.999 62.100 0.048 0.000 1.012 99 T CB -0.066 68.840 68.868 0.063 0.000 0.977 99 T HN 0.156 nan 8.240 nan 0.000 0.527 100 L N 1.940 123.196 121.223 0.056 0.000 2.012 100 L HA 0.140 4.462 4.340 -0.031 0.000 0.210 100 L C 2.690 179.590 176.870 0.051 0.000 1.073 100 L CA 2.112 56.990 54.840 0.063 0.000 0.748 100 L CB -1.105 41.016 42.059 0.104 0.000 0.891 100 L HN 0.338 nan 8.230 nan 0.000 0.431 101 A N -0.534 122.310 122.820 0.041 0.000 1.855 101 A HA 0.043 4.344 4.320 -0.031 0.000 0.213 101 A C 0.109 177.681 177.584 -0.020 0.000 1.195 101 A CA 1.282 53.327 52.037 0.013 0.000 0.610 101 A CB -1.913 17.086 19.000 -0.001 0.000 0.837 101 A HN 0.427 nan 8.150 nan 0.000 0.444 102 P HA -0.157 nan 4.420 nan 0.000 0.215 102 P C 1.679 179.022 177.300 0.073 0.000 1.153 102 P CA 1.391 64.425 63.100 -0.110 0.000 0.853 102 P CB -0.170 31.421 31.700 -0.182 0.000 0.788 103 M N -1.109 118.555 119.600 0.108 0.000 2.175 103 M HA -0.156 4.306 4.480 -0.031 0.000 0.264 103 M C 2.189 178.544 176.300 0.092 0.000 1.063 103 M CA 1.701 57.080 55.300 0.132 0.000 1.119 103 M CB -0.381 32.281 32.600 0.103 0.000 1.377 103 M HN -0.123 nan 8.290 nan 0.000 0.415 104 K N -0.602 119.833 120.400 0.058 0.000 2.308 104 K HA 0.045 4.347 4.320 -0.031 0.000 0.197 104 K C 1.347 177.967 176.600 0.034 0.000 1.049 104 K CA 0.366 56.678 56.287 0.042 0.000 0.991 104 K CB 0.540 33.057 32.500 0.028 0.000 0.836 104 K HN 0.067 nan 8.250 nan 0.000 0.500 105 V N 1.252 121.179 119.914 0.022 0.000 2.607 105 V HA 0.106 4.207 4.120 -0.031 0.000 0.228 105 V C 0.534 176.639 176.094 0.018 0.000 1.106 105 V CA 0.099 62.405 62.300 0.010 0.000 1.141 105 V CB -0.085 31.729 31.823 -0.014 0.000 0.808 105 V HN 0.220 nan 8.190 nan 0.000 0.501 106 R N 2.235 122.727 120.500 -0.013 0.000 2.513 106 R HA -0.000 4.321 4.340 -0.031 0.000 0.333 106 R C -0.043 176.324 176.300 0.113 0.000 0.925 106 R CA 0.164 56.269 56.100 0.008 0.000 1.072 106 R CB -0.209 30.009 30.300 -0.136 0.000 0.914 106 R HN 0.262 nan 8.270 nan 0.000 0.408 107 K N 2.561 123.034 120.400 0.123 0.000 2.368 107 K HA 0.064 4.365 4.320 -0.031 0.000 0.282 107 K C -0.992 175.767 176.600 0.265 0.000 1.035 107 K CA 0.443 56.813 56.287 0.139 0.000 0.973 107 K CB 0.495 33.052 32.500 0.095 0.000 0.957 107 K HN 0.410 nan 8.250 nan 0.000 0.474 108 W N 4.787 126.090 121.300 0.006 0.000 2.982 108 W HA 0.333 4.974 4.660 -0.032 0.000 0.344 108 W C -2.360 174.163 176.519 0.006 0.000 1.215 108 W CA -0.813 56.535 57.345 0.005 0.000 1.182 108 W CB 1.900 31.363 29.460 0.006 0.000 1.437 108 W HN 0.549 nan 8.180 nan 0.000 0.570 109 P HA -0.034 nan 4.420 nan 0.000 0.535 109 P C 0.667 177.963 177.300 -0.008 0.000 0.846 109 P CA 0.307 63.378 63.100 -0.048 0.000 2.509 109 P CB 1.092 32.757 31.700 -0.058 0.000 1.141 110 R N 0.608 121.148 120.500 0.067 0.000 4.136 110 R HA -0.228 4.093 4.340 -0.031 0.000 0.379 110 R C 0.784 177.110 176.300 0.043 0.000 0.755 110 R CA 2.635 58.766 56.100 0.051 0.000 1.761 110 R CB -1.938 28.377 30.300 0.025 0.000 2.255 110 R HN 0.565 nan 8.270 nan 0.000 0.465 111 E N -2.267 117.943 120.200 0.016 0.000 2.629 111 E HA 0.182 4.513 4.350 -0.031 0.000 0.203 111 E C 0.881 177.476 176.600 -0.008 0.000 0.939 111 E CA -0.425 55.983 56.400 0.014 0.000 1.439 111 E CB 0.104 29.805 29.700 0.002 0.000 1.490 111 E HN -0.079 nan 8.360 nan 0.000 0.804 112 K N 1.256 121.606 120.400 -0.083 0.000 2.432 112 K HA 0.212 4.513 4.320 -0.031 0.000 0.196 112 K C 1.893 178.517 176.600 0.040 0.000 1.038 112 K CA 0.849 57.054 56.287 -0.137 0.000 0.986 112 K CB 0.032 32.272 32.500 -0.432 0.000 0.782 112 K HN 0.192 nan 8.250 nan 0.000 0.485 113 A N 2.358 125.241 122.820 0.106 0.000 1.869 113 A HA -0.244 4.058 4.320 -0.031 0.000 0.218 113 A C 1.827 179.531 177.584 0.201 0.000 1.203 113 A CA 2.114 54.317 52.037 0.277 0.000 0.638 113 A CB -0.419 18.689 19.000 0.181 0.000 0.831 113 A HN 0.525 nan 8.150 nan 0.000 0.450 114 E N -0.422 119.843 120.200 0.109 0.000 2.479 114 E HA 0.433 4.764 4.350 -0.031 0.000 0.193 114 E C 1.658 178.294 176.600 0.061 0.000 1.049 114 E CA 0.416 56.861 56.400 0.074 0.000 0.870 114 E CB -0.095 29.632 29.700 0.044 0.000 0.944 114 E HN 0.527 nan 8.360 nan 0.000 0.492 115 A N 1.993 124.853 122.820 0.066 0.000 1.968 115 A HA -0.123 4.178 4.320 -0.031 0.000 0.217 115 A C 2.184 179.813 177.584 0.074 0.000 1.169 115 A CA 1.364 53.430 52.037 0.049 0.000 0.638 115 A CB -0.208 18.808 19.000 0.026 0.000 0.812 115 A HN 0.046 nan 8.150 nan 0.000 0.446 116 K N 0.544 121.025 120.400 0.136 0.000 2.026 116 K HA 0.003 4.304 4.320 -0.031 0.000 0.208 116 K C 1.989 178.640 176.600 0.085 0.000 1.048 116 K CA 1.717 58.101 56.287 0.161 0.000 0.929 116 K CB -0.594 32.089 32.500 0.304 0.000 0.713 116 K HN 0.295 nan 8.250 nan 0.000 0.439 117 A N 0.428 123.288 122.820 0.068 0.000 1.902 117 A HA -0.144 4.157 4.320 -0.031 0.000 0.217 117 A C 2.088 179.672 177.584 -0.000 0.000 1.181 117 A CA 1.864 53.914 52.037 0.021 0.000 0.623 117 A CB -0.496 18.508 19.000 0.007 0.000 0.818 117 A HN 0.307 nan 8.150 nan 0.000 0.443 118 M N -0.595 119.005 119.600 -0.000 0.000 2.213 118 M HA -0.117 4.345 4.480 -0.031 0.000 0.263 118 M C 1.839 178.140 176.300 0.001 0.000 1.062 118 M CA 1.571 56.863 55.300 -0.013 0.000 1.105 118 M CB -1.379 31.217 32.600 -0.006 0.000 1.385 118 M HN 0.658 nan 8.290 nan 0.000 0.417 119 E N 0.752 120.963 120.200 0.018 0.000 2.007 119 E HA -0.199 4.132 4.350 -0.031 0.000 0.203 119 E C 2.028 178.638 176.600 0.016 0.000 1.020 119 E CA 1.609 58.023 56.400 0.024 0.000 0.845 119 E CB -0.202 29.523 29.700 0.042 0.000 0.779 119 E HN 0.396 nan 8.360 nan 0.000 0.466 120 L N 0.558 121.791 121.223 0.016 0.000 2.129 120 L HA -0.242 4.079 4.340 -0.031 0.000 0.212 120 L C 2.542 179.412 176.870 0.000 0.000 1.087 120 L CA 0.837 55.683 54.840 0.009 0.000 0.757 120 L CB -0.388 41.673 42.059 0.004 0.000 0.896 120 L HN 0.280 nan 8.230 nan 0.000 0.434 121 L N -0.107 121.112 121.223 -0.008 0.000 2.083 121 L HA -0.232 4.089 4.340 -0.031 0.000 0.209 121 L C 2.326 179.191 176.870 -0.008 0.000 1.083 121 L CA 1.672 56.502 54.840 -0.016 0.000 0.752 121 L CB -0.647 41.392 42.059 -0.032 0.000 0.899 121 L HN 0.461 nan 8.230 nan 0.000 0.433 122 D N -0.271 120.127 120.400 -0.003 0.000 2.144 122 D HA -0.261 4.361 4.640 -0.031 0.000 0.200 122 D C 2.040 178.343 176.300 0.005 0.000 0.978 122 D CA 1.041 55.042 54.000 0.002 0.000 0.833 122 D CB -0.088 40.715 40.800 0.005 0.000 0.961 122 D HN 0.021 nan 8.370 nan 0.000 0.470 123 K N 0.649 121.054 120.400 0.008 0.000 2.044 123 K HA -0.159 4.142 4.320 -0.031 0.000 0.210 123 K C 2.009 178.615 176.600 0.009 0.000 1.049 123 K CA 2.004 58.298 56.287 0.011 0.000 0.927 123 K CB -0.558 31.951 32.500 0.015 0.000 0.713 123 K HN 0.284 nan 8.250 nan 0.000 0.443 124 V N -2.341 117.576 119.914 0.005 0.000 3.623 124 V HA 0.338 4.439 4.120 -0.031 0.000 0.271 124 V C 0.867 176.960 176.094 -0.000 0.000 1.248 124 V CA 0.462 62.764 62.300 0.003 0.000 1.156 124 V CB -0.741 31.082 31.823 0.001 0.000 0.870 124 V HN 0.469 nan 8.190 nan 0.000 0.453 125 G N 1.124 109.924 108.800 -0.000 0.000 2.248 125 G HA2 -0.209 3.732 3.960 -0.031 0.000 0.263 125 G HA3 -0.209 3.732 3.960 -0.031 0.000 0.263 125 G C -0.083 174.815 174.900 -0.003 0.000 1.082 125 G CA 0.451 45.551 45.100 -0.000 0.000 0.863 125 G HN 0.747 nan 8.290 nan 0.000 0.495 126 L N -1.236 119.983 121.223 -0.007 0.000 3.132 126 L HA 0.322 4.643 4.340 -0.031 0.000 0.333 126 L C 1.770 178.629 176.870 -0.019 0.000 1.293 126 L CA -0.476 54.357 54.840 -0.012 0.000 0.809 126 L CB 0.481 42.531 42.059 -0.015 0.000 1.244 126 L HN 0.144 nan 8.230 nan 0.000 0.586 127 K N 0.985 121.375 120.400 -0.015 0.000 2.211 127 K HA -0.163 4.138 4.320 -0.031 0.000 0.203 127 K C 1.384 177.972 176.600 -0.021 0.000 1.050 127 K CA 1.890 58.163 56.287 -0.023 0.000 0.945 127 K CB 0.206 32.700 32.500 -0.010 0.000 0.732 127 K HN 0.565 nan 8.250 nan 0.000 0.451 128 D N -0.169 120.228 120.400 -0.006 0.000 2.350 128 D HA -0.130 4.491 4.640 -0.031 0.000 0.216 128 D C 1.062 177.367 176.300 0.007 0.000 0.968 128 D CA 0.930 54.934 54.000 0.008 0.000 0.894 128 D CB 0.214 41.020 40.800 0.011 0.000 0.909 128 D HN -0.121 nan 8.370 nan 0.000 0.520 129 K N -0.194 120.198 120.400 -0.013 0.000 2.414 129 K HA 0.387 4.688 4.320 -0.031 0.000 0.204 129 K C 1.573 178.137 176.600 -0.060 0.000 1.026 129 K CA 0.352 56.629 56.287 -0.017 0.000 1.108 129 K CB 0.780 33.272 32.500 -0.014 0.000 0.855 129 K HN 0.197 nan 8.250 nan 0.000 0.517 130 A N 1.126 123.879 122.820 -0.113 0.000 1.884 130 A HA -0.202 4.099 4.320 -0.031 0.000 0.219 130 A C 1.400 178.778 177.584 -0.344 0.000 1.197 130 A CA 1.478 53.361 52.037 -0.258 0.000 0.637 130 A CB -0.611 18.163 19.000 -0.376 0.000 0.827 130 A HN 0.345 nan 8.150 nan 0.000 0.450 131 H N -0.612 118.435 119.070 -0.040 0.000 2.567 131 H HA 0.522 5.058 4.556 -0.032 0.000 0.294 131 H C 0.726 176.011 175.328 -0.073 0.000 1.050 131 H CA 0.318 56.328 56.048 -0.063 0.000 1.168 131 H CB -0.774 28.975 29.762 -0.022 0.000 1.422 131 H HN 0.543 nan 8.280 nan 0.000 0.562 132 A N 0.280 123.098 122.820 -0.004 0.000 2.264 132 A HA 0.476 4.777 4.320 -0.031 0.000 0.304 132 A C -0.842 176.703 177.584 -0.066 0.000 1.100 132 A CA -0.380 51.679 52.037 0.036 0.000 0.839 132 A CB 0.686 19.714 19.000 0.046 0.000 1.121 132 A HN 0.213 nan 8.150 nan 0.000 0.496 133 Y N -0.035 120.287 120.300 0.038 0.000 2.419 133 Y HA 0.380 4.910 4.550 -0.035 0.000 0.328 133 Y C -1.482 174.430 175.900 0.019 0.000 1.162 133 Y CA -1.516 56.603 58.100 0.032 0.000 1.174 133 Y CB 1.551 40.035 38.460 0.041 0.000 1.228 133 Y HN 0.506 nan 8.280 nan 0.000 0.473 134 P HA -0.175 nan 4.420 nan 0.000 0.218 134 P C 0.481 177.833 177.300 0.086 0.000 1.146 134 P CA 1.687 64.836 63.100 0.082 0.000 0.813 134 P CB 0.297 32.034 31.700 0.062 0.000 0.778 135 D N -1.914 118.558 120.400 0.120 0.000 2.350 135 D HA -0.044 4.577 4.640 -0.031 0.000 0.216 135 D C 1.593 177.933 176.300 0.067 0.000 0.968 135 D CA 0.956 55.004 54.000 0.080 0.000 0.894 135 D CB -0.390 40.451 40.800 0.067 0.000 0.909 135 D HN 0.117 nan 8.370 nan 0.000 0.520 136 S N -0.581 115.170 115.700 0.085 0.000 2.503 136 S HA 0.154 4.605 4.470 -0.031 0.000 0.217 136 S C 0.900 175.526 174.600 0.044 0.000 0.999 136 S CA -0.141 58.099 58.200 0.066 0.000 0.914 136 S CB 0.517 63.769 63.200 0.088 0.000 0.782 136 S HN 0.172 nan 8.310 nan 0.000 0.520 137 L N 2.293 123.539 121.223 0.038 0.000 2.399 137 L HA 0.372 4.693 4.340 -0.031 0.000 0.266 137 L C 0.813 177.688 176.870 0.009 0.000 1.114 137 L CA -0.689 54.162 54.840 0.018 0.000 0.804 137 L CB 0.698 42.762 42.059 0.009 0.000 1.146 137 L HN 0.143 nan 8.230 nan 0.000 0.451 138 S N 0.607 116.308 115.700 0.002 0.000 2.655 138 S HA 0.266 4.717 4.470 -0.031 0.000 0.265 138 S C 1.151 175.743 174.600 -0.014 0.000 1.240 138 S CA -0.240 57.958 58.200 -0.004 0.000 0.986 138 S CB 1.307 64.504 63.200 -0.005 0.000 0.985 138 S HN 0.766 nan 8.310 nan 0.000 0.562 139 G N 0.447 109.235 108.800 -0.020 0.000 2.421 139 G HA2 0.009 3.950 3.960 -0.031 0.000 0.216 139 G HA3 0.009 3.950 3.960 -0.031 0.000 0.216 139 G C 1.403 176.282 174.900 -0.034 0.000 1.171 139 G CA 0.591 45.671 45.100 -0.033 0.000 0.775 139 G HN 0.997 nan 8.290 nan 0.000 0.543 140 G N 0.344 109.127 108.800 -0.028 0.000 2.469 140 G HA2 -0.239 3.703 3.960 -0.031 0.000 0.219 140 G HA3 -0.239 3.703 3.960 -0.031 0.000 0.219 140 G C 1.837 176.722 174.900 -0.025 0.000 1.150 140 G CA 1.257 46.340 45.100 -0.029 0.000 0.763 140 G HN 0.534 nan 8.290 nan 0.000 0.561 141 Q N 0.122 119.910 119.800 -0.019 0.000 2.083 141 Q HA 0.135 4.456 4.340 -0.031 0.000 0.198 141 Q C 3.046 179.033 176.000 -0.021 0.000 0.969 141 Q CA 1.017 56.810 55.803 -0.016 0.000 0.838 141 Q CB -0.258 28.474 28.738 -0.010 0.000 0.900 141 Q HN 0.461 nan 8.270 nan 0.000 0.436 142 A N 1.143 123.949 122.820 -0.024 0.000 1.883 142 A HA -0.240 4.061 4.320 -0.031 0.000 0.217 142 A C 2.102 179.664 177.584 -0.036 0.000 1.186 142 A CA 1.378 53.396 52.037 -0.031 0.000 0.624 142 A CB -0.448 18.530 19.000 -0.035 0.000 0.822 142 A HN 0.227 nan 8.150 nan 0.000 0.444 143 Q N -0.490 119.288 119.800 -0.037 0.000 2.167 143 Q HA -0.099 4.222 4.340 -0.031 0.000 0.202 143 Q C 2.196 178.185 176.000 -0.017 0.000 0.970 143 Q CA 1.210 56.994 55.803 -0.032 0.000 0.855 143 Q CB -0.343 28.371 28.738 -0.040 0.000 0.911 143 Q HN 0.688 nan 8.270 nan 0.000 0.438 144 R N -0.301 120.187 120.500 -0.019 0.000 2.092 144 R HA -0.039 4.282 4.340 -0.031 0.000 0.231 144 R C 2.308 178.602 176.300 -0.011 0.000 1.119 144 R CA 0.949 57.043 56.100 -0.010 0.000 0.970 144 R CB -0.136 30.157 30.300 -0.013 0.000 0.864 144 R HN 0.057 nan 8.270 nan 0.000 0.440 145 V N 0.908 120.809 119.914 -0.021 0.000 2.515 145 V HA -0.182 3.919 4.120 -0.031 0.000 0.250 145 V C 2.391 178.464 176.094 -0.034 0.000 1.058 145 V CA 1.788 64.070 62.300 -0.029 0.000 1.064 145 V CB -0.482 31.318 31.823 -0.037 0.000 0.675 145 V HN 0.363 nan 8.190 nan 0.000 0.461 146 A N 0.026 122.825 122.820 -0.034 0.000 1.933 146 A HA -0.148 4.153 4.320 -0.031 0.000 0.218 146 A C 2.165 179.725 177.584 -0.041 0.000 1.175 146 A CA 1.708 53.720 52.037 -0.042 0.000 0.628 146 A CB -0.451 18.529 19.000 -0.033 0.000 0.814 146 A HN 0.507 nan 8.150 nan 0.000 0.444 147 I N -0.297 120.267 120.570 -0.010 0.000 2.163 147 I HA -0.259 3.892 4.170 -0.031 0.000 0.240 147 I C 2.970 179.079 176.117 -0.013 0.000 1.081 147 I CA 1.092 62.400 61.300 0.012 0.000 1.353 147 I CB -0.452 37.607 38.000 0.099 0.000 1.054 147 I HN 0.342 nan 8.210 nan 0.000 0.407 148 A N 0.761 123.576 122.820 -0.009 0.000 2.024 148 A HA -0.257 4.044 4.320 -0.031 0.000 0.220 148 A C 2.425 179.988 177.584 -0.035 0.000 1.164 148 A CA 1.879 53.907 52.037 -0.016 0.000 0.643 148 A CB -0.698 18.293 19.000 -0.015 0.000 0.806 148 A HN 0.411 nan 8.150 nan 0.000 0.451 149 R N -0.569 119.905 120.500 -0.044 0.000 2.073 149 R HA 0.020 4.341 4.340 -0.031 0.000 0.229 149 R C 2.253 178.510 176.300 -0.071 0.000 1.120 149 R CA 1.307 57.376 56.100 -0.051 0.000 0.967 149 R CB -0.373 29.897 30.300 -0.050 0.000 0.862 149 R HN 0.397 nan 8.270 nan 0.000 0.436 150 A N 1.150 123.916 122.820 -0.090 0.000 1.898 150 A HA -0.060 4.241 4.320 -0.031 0.000 0.216 150 A C 2.151 179.663 177.584 -0.120 0.000 1.181 150 A CA 0.951 52.912 52.037 -0.127 0.000 0.620 150 A CB -0.497 18.384 19.000 -0.198 0.000 0.819 150 A HN 0.341 nan 8.150 nan 0.000 0.442 151 L N -0.658 120.512 121.223 -0.089 0.000 2.265 151 L HA -0.180 4.141 4.340 -0.031 0.000 0.215 151 L C 2.976 179.795 176.870 -0.086 0.000 1.117 151 L CA 0.752 55.551 54.840 -0.069 0.000 0.782 151 L CB -0.568 41.475 42.059 -0.025 0.000 0.914 151 L HN 0.473 nan 8.230 nan 0.000 0.441 152 A N -0.313 122.450 122.820 -0.096 0.000 1.978 152 A HA -0.205 4.096 4.320 -0.031 0.000 0.220 152 A C 2.189 179.622 177.584 -0.252 0.000 1.170 152 A CA 1.341 53.302 52.037 -0.128 0.000 0.636 152 A CB -0.316 18.627 19.000 -0.096 0.000 0.810 152 A HN 0.290 nan 8.150 nan 0.000 0.448 153 M N -0.408 119.050 119.600 -0.236 0.000 2.686 153 M HA 0.003 4.464 4.480 -0.031 0.000 0.246 153 M C -0.171 175.954 176.300 -0.292 0.000 1.096 153 M CA 0.600 55.714 55.300 -0.309 0.000 1.076 153 M CB -1.243 31.230 32.600 -0.210 0.000 1.504 153 M HN 0.547 nan 8.290 nan 0.000 0.524 154 E N 0.836 120.911 120.200 -0.209 0.000 2.302 154 E HA -0.155 4.176 4.350 -0.031 0.000 0.186 154 E C -2.282 174.256 176.600 -0.104 0.000 1.444 154 E CA -0.142 56.179 56.400 -0.131 0.000 0.671 154 E CB -1.397 28.230 29.700 -0.122 0.000 1.122 154 E HN 0.360 nan 8.360 nan 0.000 0.366 155 P HA 0.116 nan 4.420 nan 0.000 0.287 155 P C -0.013 177.255 177.300 -0.052 0.000 1.279 155 P CA -0.619 62.432 63.100 -0.081 0.000 0.867 155 P CB 1.099 32.737 31.700 -0.103 0.000 1.127 156 K N 0.644 121.018 120.400 -0.043 0.000 2.356 156 K HA 0.263 4.565 4.320 -0.031 0.000 0.195 156 K C 0.431 177.016 176.600 -0.025 0.000 1.037 156 K CA 0.353 56.625 56.287 -0.024 0.000 1.014 156 K CB 0.168 32.658 32.500 -0.016 0.000 0.815 156 K HN 0.359 nan 8.250 nan 0.000 0.507 157 I N 1.897 122.438 120.570 -0.048 0.000 2.498 157 I HA 0.324 4.475 4.170 -0.031 0.000 0.290 157 I C -0.806 175.252 176.117 -0.098 0.000 1.032 157 I CA -1.017 60.250 61.300 -0.055 0.000 1.073 157 I CB 2.146 40.105 38.000 -0.067 0.000 1.251 157 I HN -0.019 nan 8.210 nan 0.000 0.426 158 M N 6.981 126.530 119.600 -0.085 0.000 2.190 158 M HA 0.509 4.970 4.480 -0.031 0.000 0.312 158 M C -0.993 175.148 176.300 -0.264 0.000 0.990 158 M CA -0.445 54.724 55.300 -0.218 0.000 0.927 158 M CB 1.807 34.336 32.600 -0.119 0.000 1.571 158 M HN 0.384 nan 8.290 nan 0.000 0.427 159 L N 4.084 125.034 121.223 -0.455 0.000 2.296 159 L HA 0.594 4.916 4.340 -0.031 0.000 0.286 159 L C -1.119 175.390 176.870 -0.601 0.000 1.023 159 L CA -0.412 54.212 54.840 -0.359 0.000 0.812 159 L CB 1.030 42.897 42.059 -0.321 0.000 1.223 159 L HN 0.486 nan 8.230 nan 0.000 0.421 160 F N 1.153 121.003 119.950 -0.168 0.000 2.449 160 F HA 0.273 4.782 4.527 -0.030 0.000 0.342 160 F C 0.150 175.854 175.800 -0.161 0.000 1.127 160 F CA -0.684 57.207 58.000 -0.181 0.000 0.975 160 F CB 1.648 40.551 39.000 -0.162 0.000 1.146 160 F HN 0.359 nan 8.300 nan 0.000 0.444 161 D N 4.324 124.700 120.400 -0.040 0.000 2.493 161 D HA 0.146 4.767 4.640 -0.031 0.000 0.235 161 D C -0.173 176.129 176.300 0.004 0.000 1.117 161 D CA -0.068 53.921 54.000 -0.018 0.000 0.930 161 D CB 0.075 40.850 40.800 -0.042 0.000 1.010 161 D HN 0.693 nan 8.370 nan 0.000 0.514 162 E N 1.829 122.021 120.200 -0.014 0.000 2.252 162 E HA -0.175 4.156 4.350 -0.031 0.000 0.218 162 E C -1.615 174.932 176.600 -0.087 0.000 1.253 162 E CA 0.096 56.449 56.400 -0.079 0.000 0.705 162 E CB -0.547 29.125 29.700 -0.047 0.000 1.172 162 E HN 0.513 nan 8.360 nan 0.000 0.369 163 P HA -0.224 nan 4.420 nan 0.000 0.222 163 P C 1.095 178.331 177.300 -0.106 0.000 1.142 163 P CA 1.980 65.046 63.100 -0.056 0.000 0.788 163 P CB 0.094 31.800 31.700 0.009 0.000 0.767 164 T N -5.191 109.264 114.554 -0.165 0.000 3.003 164 T HA 0.079 4.410 4.350 -0.031 0.000 0.261 164 T C 1.669 176.289 174.700 -0.132 0.000 1.003 164 T CA 0.526 62.535 62.100 -0.151 0.000 0.917 164 T CB -0.858 67.903 68.868 -0.177 0.000 1.084 164 T HN 0.115 nan 8.240 nan 0.000 0.522 165 S N 1.376 116.977 115.700 -0.166 0.000 2.537 165 S HA 0.211 4.662 4.470 -0.031 0.000 0.240 165 S C 1.826 176.431 174.600 0.008 0.000 0.981 165 S CA 0.433 58.593 58.200 -0.066 0.000 0.948 165 S CB -0.524 62.643 63.200 -0.055 0.000 0.759 165 S HN 0.715 nan 8.310 nan 0.000 0.531 166 A N 0.324 123.122 122.820 -0.037 0.000 2.390 166 A HA 0.580 4.881 4.320 -0.031 0.000 0.232 166 A C 0.530 178.092 177.584 -0.036 0.000 1.233 166 A CA -0.461 51.552 52.037 -0.039 0.000 0.907 166 A CB 0.027 18.976 19.000 -0.085 0.000 0.967 166 A HN 0.503 nan 8.150 nan 0.000 0.512 167 L N 0.954 122.159 121.223 -0.031 0.000 2.360 167 L HA 0.400 4.721 4.340 -0.031 0.000 0.271 167 L C -0.756 176.109 176.870 -0.007 0.000 1.057 167 L CA -1.168 53.657 54.840 -0.026 0.000 0.803 167 L CB 1.072 43.109 42.059 -0.037 0.000 1.207 167 L HN 0.210 nan 8.230 nan 0.000 0.445 168 D N 0.836 121.232 120.400 -0.007 0.000 2.344 168 D HA 0.167 4.788 4.640 -0.031 0.000 0.244 168 D C -1.836 174.465 176.300 0.002 0.000 1.134 168 D CA -1.475 52.525 54.000 0.000 0.000 0.930 168 D CB 0.070 40.869 40.800 -0.002 0.000 1.175 168 D HN 0.200 nan 8.370 nan 0.000 0.437 169 P HA -0.263 nan 4.420 nan 0.000 0.225 169 P C 0.866 178.168 177.300 0.002 0.000 1.154 169 P CA 1.436 64.541 63.100 0.008 0.000 0.933 169 P CB 0.102 31.805 31.700 0.005 0.000 0.790 170 E N -1.996 118.203 120.200 -0.001 0.000 2.516 170 E HA 0.003 4.334 4.350 -0.031 0.000 0.199 170 E C 1.631 178.227 176.600 -0.007 0.000 1.069 170 E CA 0.733 57.131 56.400 -0.003 0.000 0.876 170 E CB -0.404 29.294 29.700 -0.002 0.000 0.843 170 E HN 0.440 nan 8.360 nan 0.000 0.530 171 M N -0.644 118.949 119.600 -0.011 0.000 2.337 171 M HA 0.028 4.489 4.480 -0.031 0.000 0.256 171 M C 1.708 177.991 176.300 -0.028 0.000 1.075 171 M CA 0.011 55.300 55.300 -0.018 0.000 1.024 171 M CB 0.783 33.371 32.600 -0.019 0.000 1.429 171 M HN -0.101 nan 8.290 nan 0.000 0.497 172 V N 0.138 120.036 119.914 -0.028 0.000 2.307 172 V HA -0.155 3.946 4.120 -0.031 0.000 0.245 172 V C 2.522 178.588 176.094 -0.047 0.000 1.045 172 V CA 2.297 64.569 62.300 -0.046 0.000 1.024 172 V CB -1.510 30.293 31.823 -0.034 0.000 0.651 172 V HN 0.616 nan 8.190 nan 0.000 0.449 173 G N 1.038 109.823 108.800 -0.025 0.000 2.505 173 G HA2 -0.337 3.605 3.960 -0.031 0.000 0.220 173 G HA3 -0.337 3.605 3.960 -0.031 0.000 0.220 173 G C 1.418 176.306 174.900 -0.020 0.000 1.145 173 G CA 1.281 46.372 45.100 -0.015 0.000 0.761 173 G HN 0.751 nan 8.290 nan 0.000 0.571 174 E N 0.177 120.363 120.200 -0.023 0.000 2.150 174 E HA -0.060 4.271 4.350 -0.031 0.000 0.193 174 E C 2.388 178.967 176.600 -0.035 0.000 0.985 174 E CA 1.278 57.665 56.400 -0.022 0.000 0.814 174 E CB -0.354 29.336 29.700 -0.018 0.000 0.752 174 E HN 0.353 nan 8.360 nan 0.000 0.466 175 V N 1.867 121.746 119.914 -0.058 0.000 2.302 175 V HA -0.191 3.910 4.120 -0.031 0.000 0.243 175 V C 2.576 178.592 176.094 -0.130 0.000 1.036 175 V CA 1.207 63.456 62.300 -0.085 0.000 1.020 175 V CB -0.606 31.155 31.823 -0.104 0.000 0.657 175 V HN 0.239 nan 8.190 nan 0.000 0.453 176 L N 0.446 121.576 121.223 -0.155 0.000 2.081 176 L HA -0.228 4.093 4.340 -0.031 0.000 0.212 176 L C 2.760 179.615 176.870 -0.025 0.000 1.080 176 L CA 1.991 56.719 54.840 -0.187 0.000 0.754 176 L CB -0.700 41.298 42.059 -0.102 0.000 0.893 176 L HN 0.445 nan 8.230 nan 0.000 0.433 177 S N -0.458 115.239 115.700 -0.004 0.000 2.383 177 S HA -0.141 4.310 4.470 -0.031 0.000 0.229 177 S C 1.892 176.502 174.600 0.017 0.000 1.030 177 S CA 1.329 59.544 58.200 0.024 0.000 1.002 177 S CB -0.075 63.132 63.200 0.011 0.000 0.829 177 S HN 0.222 nan 8.310 nan 0.000 0.467 178 V N 1.631 121.537 119.914 -0.013 0.000 2.453 178 V HA -0.084 4.017 4.120 -0.031 0.000 0.247 178 V C 2.373 178.459 176.094 -0.014 0.000 1.048 178 V CA 1.869 64.165 62.300 -0.007 0.000 1.049 178 V CB -0.605 31.212 31.823 -0.009 0.000 0.672 178 V HN 0.500 nan 8.190 nan 0.000 0.457 179 M N -0.371 119.178 119.600 -0.085 0.000 2.229 179 M HA -0.157 4.304 4.480 -0.031 0.000 0.264 179 M C 2.241 178.587 176.300 0.077 0.000 1.063 179 M CA 1.662 56.860 55.300 -0.170 0.000 1.114 179 M CB -0.353 31.910 32.600 -0.562 0.000 1.387 179 M HN 0.184 nan 8.290 nan 0.000 0.420 180 K N 0.412 120.916 120.400 0.173 0.000 2.031 180 K HA -0.191 4.110 4.320 -0.031 0.000 0.205 180 K C 2.076 178.708 176.600 0.054 0.000 1.049 180 K CA 1.319 57.694 56.287 0.146 0.000 0.939 180 K CB -0.053 32.519 32.500 0.120 0.000 0.717 180 K HN 0.279 nan 8.250 nan 0.000 0.438 181 Q N 0.212 120.038 119.800 0.043 0.000 2.226 181 Q HA -0.168 4.153 4.340 -0.031 0.000 0.204 181 Q C 1.911 177.931 176.000 0.034 0.000 0.975 181 Q CA 1.001 56.821 55.803 0.029 0.000 0.866 181 Q CB 0.049 28.802 28.738 0.025 0.000 0.915 181 Q HN 0.258 nan 8.270 nan 0.000 0.440 182 L N 0.201 121.451 121.223 0.045 0.000 2.072 182 L HA 0.011 4.333 4.340 -0.031 0.000 0.205 182 L C 2.183 179.087 176.870 0.057 0.000 1.079 182 L CA 1.987 56.864 54.840 0.061 0.000 0.752 182 L CB -0.896 41.220 42.059 0.094 0.000 0.906 182 L HN 0.235 nan 8.230 nan 0.000 0.436 183 A N -0.506 122.344 122.820 0.051 0.000 1.877 183 A HA -0.204 4.097 4.320 -0.031 0.000 0.216 183 A C 1.994 179.587 177.584 0.016 0.000 1.186 183 A CA 1.721 53.779 52.037 0.035 0.000 0.620 183 A CB -0.761 18.243 19.000 0.008 0.000 0.822 183 A HN 0.572 nan 8.150 nan 0.000 0.443 184 N N 0.210 118.916 118.700 0.009 0.000 2.519 184 N HA -0.117 4.604 4.740 -0.031 0.000 0.186 184 N C 1.027 176.544 175.510 0.012 0.000 1.062 184 N CA 1.084 54.136 53.050 0.004 0.000 0.910 184 N CB -0.228 38.259 38.487 0.001 0.000 0.958 184 N HN 0.677 nan 8.380 nan 0.000 0.445 185 E N -0.668 119.544 120.200 0.020 0.000 2.479 185 E HA 0.157 4.488 4.350 -0.031 0.000 0.193 185 E C 0.708 177.322 176.600 0.023 0.000 1.049 185 E CA 0.020 56.434 56.400 0.022 0.000 0.870 185 E CB 0.280 29.996 29.700 0.028 0.000 0.944 185 E HN 0.329 nan 8.360 nan 0.000 0.492 186 G N 1.976 110.790 108.800 0.023 0.000 2.141 186 G HA2 -0.295 3.646 3.960 -0.031 0.000 0.231 186 G HA3 -0.295 3.646 3.960 -0.031 0.000 0.231 186 G C 0.141 175.058 174.900 0.029 0.000 0.984 186 G CA 0.289 45.403 45.100 0.022 0.000 0.660 186 G HN 0.183 nan 8.290 nan 0.000 0.525 187 M N 2.546 122.170 119.600 0.040 0.000 2.217 187 M HA 0.573 5.034 4.480 -0.031 0.000 0.354 187 M C 0.738 177.072 176.300 0.057 0.000 1.225 187 M CA 0.151 55.481 55.300 0.050 0.000 1.137 187 M CB 0.483 33.127 32.600 0.074 0.000 1.576 187 M HN 0.105 nan 8.290 nan 0.000 0.461 188 T N 7.872 122.453 114.554 0.044 0.000 2.779 188 T HA 0.472 4.803 4.350 -0.031 0.000 0.296 188 T C -0.288 174.454 174.700 0.070 0.000 0.938 188 T CA 0.100 62.226 62.100 0.044 0.000 1.119 188 T CB -0.232 68.649 68.868 0.022 0.000 0.891 188 T HN 0.677 nan 8.240 nan 0.000 0.526 189 M N 3.027 122.686 119.600 0.097 0.000 2.386 189 M HA 0.460 4.921 4.480 -0.031 0.000 0.293 189 M C -1.114 175.271 176.300 0.143 0.000 1.120 189 M CA -0.926 54.474 55.300 0.166 0.000 0.909 189 M CB 2.640 35.388 32.600 0.248 0.000 1.661 189 M HN 0.194 nan 8.290 nan 0.000 0.452 190 V N 3.731 123.729 119.914 0.139 0.000 2.357 190 V HA 0.489 4.590 4.120 -0.031 0.000 0.284 190 V C -0.716 175.487 176.094 0.182 0.000 1.018 190 V CA -0.673 61.693 62.300 0.111 0.000 0.841 190 V CB 1.754 33.586 31.823 0.015 0.000 0.991 190 V HN 0.644 nan 8.190 nan 0.000 0.437 191 V N 6.073 126.099 119.914 0.186 0.000 2.349 191 V HA 0.360 4.461 4.120 -0.031 0.000 0.284 191 V C -0.020 176.148 176.094 0.124 0.000 1.014 191 V CA -0.650 61.754 62.300 0.175 0.000 0.826 191 V CB 1.815 33.709 31.823 0.119 0.000 1.009 191 V HN 0.577 nan 8.190 nan 0.000 0.431 192 V N 4.744 124.716 119.914 0.097 0.000 2.455 192 V HA 0.602 4.703 4.120 -0.031 0.000 0.273 192 V C 0.426 176.539 176.094 0.030 0.000 1.045 192 V CA 0.542 62.891 62.300 0.082 0.000 0.976 192 V CB 1.303 33.172 31.823 0.076 0.000 0.993 192 V HN 0.994 nan 8.190 nan 0.000 0.475 193 T N 2.621 117.203 114.554 0.047 0.000 2.769 193 T HA 0.380 4.712 4.350 -0.031 0.000 0.306 193 T C 0.074 174.819 174.700 0.075 0.000 1.400 193 T CA -0.263 61.814 62.100 -0.039 0.000 1.007 193 T CB 1.476 70.281 68.868 -0.105 0.000 1.392 193 T HN 0.906 nan 8.240 nan 0.000 0.500 194 H N 0.176 119.272 119.070 0.043 0.000 3.058 194 H HA 0.426 4.963 4.556 -0.031 0.000 0.266 194 H C -0.415 174.872 175.328 -0.068 0.000 1.135 194 H CA -0.484 55.590 56.048 0.043 0.000 1.174 194 H CB 0.545 30.342 29.762 0.058 0.000 1.581 194 H HN 0.290 nan 8.280 nan 0.000 0.553 195 E N 2.478 122.715 120.200 0.061 0.000 1.892 195 E HA 0.061 4.392 4.350 -0.031 0.000 0.271 195 E C 0.894 177.440 176.600 -0.090 0.000 1.146 195 E CA -0.274 56.137 56.400 0.019 0.000 1.096 195 E CB 0.538 30.213 29.700 -0.042 0.000 1.155 195 E HN 0.494 nan 8.360 nan 0.000 0.458 196 M N -0.160 119.205 119.600 -0.390 0.000 2.706 196 M HA -0.056 4.405 4.480 -0.031 0.000 0.253 196 M C 1.553 177.431 176.300 -0.703 0.000 1.063 196 M CA 0.584 55.316 55.300 -0.948 0.000 1.067 196 M CB -0.908 30.381 32.600 -2.185 0.000 1.423 196 M HN 0.233 nan 8.290 nan 0.000 0.530 197 G N -0.705 107.943 108.800 -0.252 0.000 2.510 197 G HA2 -0.121 3.820 3.960 -0.031 0.000 0.212 197 G HA3 -0.121 3.820 3.960 -0.031 0.000 0.212 197 G C 1.339 176.256 174.900 0.028 0.000 1.151 197 G CA -0.158 44.919 45.100 -0.038 0.000 0.817 197 G HN 0.421 nan 8.290 nan 0.000 0.534 198 F N 2.541 122.442 119.950 -0.081 0.000 2.146 198 F HA 0.171 4.680 4.527 -0.031 0.000 0.298 198 F C 2.688 178.479 175.800 -0.015 0.000 1.096 198 F CA 1.286 59.253 58.000 -0.055 0.000 1.275 198 F CB -0.220 38.728 39.000 -0.086 0.000 1.008 198 F HN 0.211 nan 8.300 nan 0.000 0.480 199 A N 1.558 124.409 122.820 0.051 0.000 1.859 199 A HA -0.259 4.042 4.320 -0.031 0.000 0.217 199 A C 2.354 179.960 177.584 0.036 0.000 1.198 199 A CA 2.307 54.392 52.037 0.080 0.000 0.629 199 A CB -0.995 18.233 19.000 0.381 0.000 0.830 199 A HN 0.508 nan 8.150 nan 0.000 0.446 200 R N -0.771 119.817 120.500 0.148 0.000 2.094 200 R HA -0.213 4.108 4.340 -0.031 0.000 0.239 200 R C 2.376 178.678 176.300 0.003 0.000 1.137 200 R CA 1.759 57.955 56.100 0.160 0.000 0.943 200 R CB -0.557 29.865 30.300 0.203 0.000 0.850 200 R HN 0.805 nan 8.270 nan 0.000 0.433 201 E N 0.455 120.613 120.200 -0.071 0.000 2.058 201 E HA -0.174 4.157 4.350 -0.031 0.000 0.194 201 E C 1.728 178.198 176.600 -0.216 0.000 0.997 201 E CA 1.816 58.142 56.400 -0.123 0.000 0.801 201 E CB 0.270 29.901 29.700 -0.115 0.000 0.746 201 E HN 0.186 nan 8.360 nan 0.000 0.450 202 V N -0.307 119.345 119.914 -0.437 0.000 3.048 202 V HA 0.209 4.310 4.120 -0.031 0.000 0.241 202 V C 1.340 177.240 176.094 -0.323 0.000 1.129 202 V CA 0.449 62.466 62.300 -0.472 0.000 1.128 202 V CB 0.047 31.330 31.823 -0.900 0.000 0.849 202 V HN 0.289 nan 8.190 nan 0.000 0.475 203 G N 0.381 108.993 108.800 -0.313 0.000 2.432 203 G HA2 0.137 4.078 3.960 -0.031 0.000 0.239 203 G HA3 0.137 4.078 3.960 -0.031 0.000 0.239 203 G C 0.192 175.055 174.900 -0.063 0.000 1.291 203 G CA 0.009 45.034 45.100 -0.126 0.000 0.863 203 G HN 0.223 nan 8.290 nan 0.000 0.560 204 D N 1.077 121.457 120.400 -0.034 0.000 2.202 204 D HA 0.046 4.668 4.640 -0.031 0.000 0.214 204 D C 1.206 177.494 176.300 -0.019 0.000 0.967 204 D CA 0.948 54.936 54.000 -0.021 0.000 0.871 204 D CB 0.402 41.197 40.800 -0.009 0.000 1.020 204 D HN 0.357 nan 8.370 nan 0.000 0.474 205 R N -0.422 120.071 120.500 -0.012 0.000 2.854 205 R HA 0.647 4.968 4.340 -0.031 0.000 0.271 205 R C -1.107 175.180 176.300 -0.023 0.000 0.994 205 R CA -0.710 55.376 56.100 -0.022 0.000 0.945 205 R CB 2.982 33.278 30.300 -0.007 0.000 1.194 205 R HN -0.225 nan 8.270 nan 0.000 0.476 206 V N 2.913 122.791 119.914 -0.060 0.000 2.656 206 V HA 0.490 4.591 4.120 -0.031 0.000 0.307 206 V C -0.885 175.189 176.094 -0.034 0.000 1.051 206 V CA -0.797 61.467 62.300 -0.060 0.000 0.893 206 V CB 1.957 33.645 31.823 -0.225 0.000 0.999 206 V HN 0.476 nan 8.190 nan 0.000 0.426 207 L N 4.816 126.046 121.223 0.011 0.000 2.349 207 L HA 0.556 4.877 4.340 -0.031 0.000 0.278 207 L C -1.039 175.859 176.870 0.046 0.000 0.996 207 L CA -0.387 54.454 54.840 0.002 0.000 0.825 207 L CB 1.763 43.800 42.059 -0.037 0.000 1.243 207 L HN 0.606 nan 8.230 nan 0.000 0.412 208 F N 4.897 124.778 119.950 -0.115 0.000 2.391 208 F HA 0.600 5.109 4.527 -0.031 0.000 0.359 208 F C -0.415 175.276 175.800 -0.182 0.000 1.122 208 F CA -0.719 57.188 58.000 -0.154 0.000 1.120 208 F CB 0.970 39.891 39.000 -0.132 0.000 1.142 208 F HN 0.383 nan 8.300 nan 0.000 0.483 209 M N 5.128 124.302 119.600 -0.710 0.000 2.404 209 M HA 0.338 4.800 4.480 -0.031 0.000 0.338 209 M C -1.481 174.285 176.300 -0.891 0.000 1.150 209 M CA -0.502 54.382 55.300 -0.693 0.000 1.016 209 M CB 1.860 34.234 32.600 -0.376 0.000 1.672 209 M HN 0.680 nan 8.290 nan 0.000 0.448 210 D N 0.712 120.721 120.400 -0.651 0.000 2.878 210 D HA 0.427 5.048 4.640 -0.031 0.000 0.211 210 D C 0.227 176.414 176.300 -0.188 0.000 1.271 210 D CA 0.640 54.377 54.000 -0.438 0.000 0.845 210 D CB 1.352 41.838 40.800 -0.522 0.000 1.679 210 D HN 0.822 nan 8.370 nan 0.000 0.536 211 G N 2.176 110.913 108.800 -0.106 0.000 2.198 211 G HA2 0.081 4.022 3.960 -0.031 0.000 0.260 211 G HA3 0.081 4.022 3.960 -0.031 0.000 0.260 211 G C 1.126 175.946 174.900 -0.133 0.000 1.025 211 G CA 0.936 46.013 45.100 -0.039 0.000 0.769 211 G HN 1.781 nan 8.290 nan 0.000 0.507 212 G N -2.812 105.866 108.800 -0.203 0.000 2.143 212 G HA2 -0.197 3.744 3.960 -0.031 0.000 0.249 212 G HA3 -0.197 3.744 3.960 -0.031 0.000 0.249 212 G C 0.170 174.785 174.900 -0.475 0.000 0.981 212 G CA 0.997 45.901 45.100 -0.327 0.000 0.665 212 G HN 1.417 nan 8.290 nan 0.000 0.528 213 Y N -0.976 119.199 120.300 -0.210 0.000 2.570 213 Y HA 0.697 5.229 4.550 -0.031 0.000 0.345 213 Y C 0.658 176.373 175.900 -0.308 0.000 1.014 213 Y CA -1.387 56.577 58.100 -0.226 0.000 1.063 213 Y CB 1.377 39.725 38.460 -0.186 0.000 1.272 213 Y HN 0.047 nan 8.280 nan 0.000 0.477 214 I N 3.599 124.113 120.570 -0.094 0.000 2.291 214 I HA 0.093 4.244 4.170 -0.031 0.000 0.290 214 I C 0.371 176.380 176.117 -0.180 0.000 1.050 214 I CA -0.094 61.082 61.300 -0.207 0.000 1.245 214 I CB 0.817 38.698 38.000 -0.197 0.000 1.405 214 I HN 0.674 nan 8.210 nan 0.000 0.478 215 I N 4.211 124.616 120.570 -0.275 0.000 2.406 215 I HA 0.037 4.189 4.170 -0.031 0.000 0.249 215 I C 0.968 177.032 176.117 -0.088 0.000 1.122 215 I CA 1.287 62.444 61.300 -0.238 0.000 1.431 215 I CB -0.443 37.372 38.000 -0.308 0.000 1.087 215 I HN 0.651 nan 8.210 nan 0.000 0.424 216 E N 0.428 120.646 120.200 0.031 0.000 2.401 216 E HA 0.341 4.672 4.350 -0.031 0.000 0.280 216 E C -1.412 175.218 176.600 0.049 0.000 1.039 216 E CA -0.497 55.942 56.400 0.065 0.000 0.814 216 E CB 2.236 32.015 29.700 0.132 0.000 1.275 216 E HN 0.291 nan 8.360 nan 0.000 0.448 217 E N 1.182 121.390 120.200 0.014 0.000 2.458 217 E HA 0.858 5.189 4.350 -0.031 0.000 0.278 217 E C -0.440 176.143 176.600 -0.028 0.000 1.004 217 E CA -0.881 55.511 56.400 -0.013 0.000 0.823 217 E CB 2.184 31.872 29.700 -0.020 0.000 1.396 217 E HN 0.733 nan 8.360 nan 0.000 0.463 218 G N 0.333 109.104 108.800 -0.049 0.000 2.353 218 G HA2 0.095 4.036 3.960 -0.031 0.000 0.308 218 G HA3 0.095 4.036 3.960 -0.031 0.000 0.308 218 G C -1.405 173.446 174.900 -0.081 0.000 1.418 218 G CA -1.066 44.003 45.100 -0.052 0.000 0.966 218 G HN 0.445 nan 8.290 nan 0.000 0.638 219 K N 1.761 122.124 120.400 -0.060 0.000 2.527 219 K HA 0.101 4.402 4.320 -0.031 0.000 0.278 219 K C -1.013 175.519 176.600 -0.113 0.000 0.981 219 K CA -0.405 55.846 56.287 -0.061 0.000 1.009 219 K CB 1.353 33.836 32.500 -0.029 0.000 0.895 219 K HN 0.281 nan 8.250 nan 0.000 0.493 220 P HA -0.315 nan 4.420 nan 0.000 0.215 220 P C 0.848 178.134 177.300 -0.024 0.000 1.163 220 P CA 1.864 64.854 63.100 -0.183 0.000 0.894 220 P CB 0.024 31.784 31.700 0.099 0.000 0.791 221 E N 0.458 120.707 120.200 0.082 0.000 2.035 221 E HA -0.254 4.077 4.350 -0.031 0.000 0.204 221 E C 1.719 178.362 176.600 0.071 0.000 1.025 221 E CA 1.694 58.162 56.400 0.113 0.000 0.835 221 E CB -1.330 28.408 29.700 0.063 0.000 0.764 221 E HN 0.205 nan 8.360 nan 0.000 0.457 222 D N 0.907 121.313 120.400 0.009 0.000 2.117 222 D HA -0.124 4.497 4.640 -0.031 0.000 0.197 222 D C 2.178 178.465 176.300 -0.022 0.000 0.987 222 D CA 0.803 54.801 54.000 -0.003 0.000 0.829 222 D CB -0.323 40.468 40.800 -0.016 0.000 0.961 222 D HN 0.172 nan 8.370 nan 0.000 0.460 223 L N -0.523 120.634 121.223 -0.111 0.000 2.109 223 L HA -0.105 4.216 4.340 -0.031 0.000 0.207 223 L C 1.965 178.795 176.870 -0.068 0.000 1.086 223 L CA 1.015 55.755 54.840 -0.167 0.000 0.760 223 L CB -0.052 41.799 42.059 -0.346 0.000 0.910 223 L HN -0.145 nan 8.230 nan 0.000 0.437 224 F N -0.331 119.701 119.950 0.136 0.000 2.270 224 F HA -0.081 4.427 4.527 -0.032 0.000 0.295 224 F C 2.267 178.134 175.800 0.110 0.000 1.087 224 F CA 0.699 58.837 58.000 0.229 0.000 1.365 224 F CB -0.639 38.650 39.000 0.481 0.000 1.056 224 F HN 0.132 nan 8.300 nan 0.000 0.506 225 D N 0.065 120.603 120.400 0.230 0.000 2.149 225 D HA -0.016 4.605 4.640 -0.031 0.000 0.206 225 D C 1.037 177.371 176.300 0.056 0.000 0.967 225 D CA 0.769 54.822 54.000 0.090 0.000 0.848 225 D CB -0.156 40.679 40.800 0.058 0.000 0.998 225 D HN 0.300 nan 8.370 nan 0.000 0.474 226 R N 1.322 121.853 120.500 0.052 0.000 2.868 226 R HA 0.346 4.668 4.340 -0.031 0.000 0.289 226 R C -2.814 173.504 176.300 0.029 0.000 1.443 226 R CA -1.408 54.710 56.100 0.030 0.000 1.651 226 R CB 0.662 30.973 30.300 0.018 0.000 1.242 226 R HN -0.066 nan 8.270 nan 0.000 0.621 227 P HA 0.004 nan 4.420 nan 0.000 0.269 227 P C -0.253 177.069 177.300 0.037 0.000 1.209 227 P CA -0.015 63.106 63.100 0.034 0.000 0.776 227 P CB 1.270 32.993 31.700 0.038 0.000 0.876 228 Q N 0.067 119.899 119.800 0.053 0.000 2.396 228 Q HA 0.033 4.354 4.340 -0.031 0.000 0.220 228 Q C 0.618 176.664 176.000 0.077 0.000 0.900 228 Q CA 0.941 56.776 55.803 0.054 0.000 0.925 228 Q CB 0.105 28.875 28.738 0.052 0.000 1.065 228 Q HN 0.641 nan 8.270 nan 0.000 0.535 229 H N 0.862 119.947 119.070 0.025 0.000 2.467 229 H HA 0.126 4.664 4.556 -0.031 0.000 0.326 229 H C 0.417 175.769 175.328 0.040 0.000 1.094 229 H CA 0.022 56.095 56.048 0.042 0.000 1.253 229 H CB 1.833 31.643 29.762 0.080 0.000 1.439 229 H HN -0.053 nan 8.280 nan 0.000 0.479 230 E N 3.726 123.913 120.200 -0.022 0.000 2.065 230 E HA -0.199 4.132 4.350 -0.031 0.000 0.201 230 E C 2.063 178.799 176.600 0.226 0.000 1.016 230 E CA 1.582 58.024 56.400 0.069 0.000 0.818 230 E CB 0.123 29.811 29.700 -0.022 0.000 0.749 230 E HN 0.642 nan 8.360 nan 0.000 0.453 231 R N -0.890 119.902 120.500 0.487 0.000 2.105 231 R HA -0.122 4.199 4.340 -0.031 0.000 0.239 231 R C 2.266 178.695 176.300 0.216 0.000 1.135 231 R CA 1.827 58.163 56.100 0.393 0.000 0.967 231 R CB -0.368 30.191 30.300 0.431 0.000 0.861 231 R HN 0.231 nan 8.270 nan 0.000 0.442 232 T N 0.520 115.121 114.554 0.079 0.000 2.867 232 T HA -0.092 4.239 4.350 -0.031 0.000 0.268 232 T C 1.499 176.094 174.700 -0.175 0.000 1.057 232 T CA 1.121 62.939 62.100 -0.470 0.000 1.136 232 T CB 0.027 68.753 68.868 -0.236 0.000 0.874 232 T HN 0.306 nan 8.240 nan 0.000 0.466 233 K N 1.320 121.722 120.400 0.003 0.000 2.007 233 K HA 0.164 4.465 4.320 -0.031 0.000 0.206 233 K C 2.787 179.412 176.600 0.042 0.000 1.047 233 K CA 1.020 57.324 56.287 0.029 0.000 0.937 233 K CB -0.337 32.187 32.500 0.040 0.000 0.718 233 K HN 0.243 nan 8.250 nan 0.000 0.438 234 A N 1.013 123.881 122.820 0.079 0.000 1.986 234 A HA -0.207 4.094 4.320 -0.031 0.000 0.220 234 A C 1.964 179.617 177.584 0.115 0.000 1.171 234 A CA 1.438 53.533 52.037 0.096 0.000 0.640 234 A CB -0.618 18.462 19.000 0.135 0.000 0.811 234 A HN 0.421 nan 8.150 nan 0.000 0.451 235 F N -0.438 119.495 119.950 -0.028 0.000 2.220 235 F HA 0.127 4.635 4.527 -0.032 0.000 0.290 235 F C 1.825 177.610 175.800 -0.026 0.000 1.080 235 F CA 0.983 58.975 58.000 -0.015 0.000 1.318 235 F CB -0.134 38.847 39.000 -0.032 0.000 1.063 235 F HN 0.093 nan 8.300 nan 0.000 0.498 236 L N 0.385 121.581 121.223 -0.045 0.000 2.083 236 L HA -0.173 4.148 4.340 -0.031 0.000 0.209 236 L C 2.067 178.890 176.870 -0.078 0.000 1.083 236 L CA 1.397 56.207 54.840 -0.050 0.000 0.752 236 L CB -0.738 41.408 42.059 0.145 0.000 0.899 236 L HN 0.346 nan 8.230 nan 0.000 0.433 237 S N 0.013 115.680 115.700 -0.055 0.000 3.048 237 S HA -0.063 4.389 4.470 -0.031 0.000 0.254 237 S C 0.783 175.333 174.600 -0.083 0.000 1.084 237 S CA 0.194 58.367 58.200 -0.045 0.000 1.195 237 S CB -0.485 62.703 63.200 -0.020 0.000 0.870 237 S HN 0.599 nan 8.310 nan 0.000 0.483 238 K N -0.448 119.862 120.400 -0.150 0.000 2.974 238 K HA 0.112 4.413 4.320 -0.031 0.000 0.144 238 K C 0.132 176.588 176.600 -0.241 0.000 1.066 238 K CA 0.494 56.683 56.287 -0.163 0.000 1.110 238 K CB -0.048 32.365 32.500 -0.145 0.000 0.748 238 K HN 0.508 nan 8.250 nan 0.000 0.389 239 V N -3.391 116.388 119.914 -0.226 0.000 3.093 239 V HA 0.464 4.565 4.120 -0.031 0.000 0.251 239 V C -0.173 175.871 176.094 -0.083 0.000 1.719 239 V CA -0.275 61.880 62.300 -0.242 0.000 1.026 239 V CB -0.021 31.536 31.823 -0.443 0.000 0.926 239 V HN 0.104 nan 8.190 nan 0.000 0.396 240 F N 0.000 119.833 119.950 -0.195 0.000 2.286 240 F HA 0.000 4.509 4.527 -0.031 0.000 0.279 240 F CA 0.000 57.896 58.000 -0.173 0.000 1.383 240 F CB 0.000 38.886 39.000 -0.190 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574