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 2v4o_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMRILLSNDD GVHAPGIQTL AKALREFADV QVVAPDRNRS GASNSLTLES DATA SEQUENCE SLRTFTFDNG DIAVQMGTPT DCVYLGVNAL MRPRPDIVVS GINAGPNLGD DATA SEQUENCE DVIYSGTVAA AMEGRHLGFP ALAVSLNGYQ HYDTAAAVTC ALLRGLSREP DATA SEQUENCE LRTGRILNVN VPDLPLAQVK GIRVTRCGSR HPADKVIPQE DPRGNTLYWI DATA SEQUENCE GPPGDKYDAG PDTDFAAVDE GYVSVTPLHV DLTAHSAHDV VSDWLDSVGV DATA SEQUENCE GTQW 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.608 174.600 0.013 0.000 1.055 0 S CA 0.000 58.220 58.200 0.033 0.000 1.107 0 S CB 0.000 63.215 63.200 0.025 0.000 0.593 1 M N 5.295 124.892 119.600 -0.005 0.000 2.255 1 M HA 0.145 4.625 4.480 0.000 0.000 0.356 1 M C 0.110 176.377 176.300 -0.056 0.000 1.338 1 M CA 0.645 55.914 55.300 -0.052 0.000 0.962 1 M CB 0.277 32.808 32.600 -0.115 0.000 1.877 1 M HN 0.552 nan 8.290 nan 0.000 0.463 2 R N 5.100 125.583 120.500 -0.028 0.000 2.215 2 R HA 0.425 4.765 4.340 0.000 0.000 0.336 2 R C -1.265 175.016 176.300 -0.032 0.000 0.996 2 R CA -0.367 55.718 56.100 -0.026 0.000 0.847 2 R CB 0.280 30.582 30.300 0.003 0.000 1.127 2 R HN 0.523 nan 8.270 nan 0.000 0.465 3 I N 4.224 124.759 120.570 -0.059 0.000 2.362 3 I HA 0.193 4.363 4.170 0.000 0.000 0.289 3 I C 0.074 176.168 176.117 -0.038 0.000 0.994 3 I CA -1.179 60.086 61.300 -0.059 0.000 1.158 3 I CB 1.323 39.261 38.000 -0.103 0.000 1.315 3 I HN 0.423 nan 8.210 nan 0.000 0.451 4 L N 7.188 128.400 121.223 -0.017 0.000 2.268 4 L HA 0.544 4.884 4.340 0.000 0.000 0.289 4 L C -0.494 176.369 176.870 -0.012 0.000 1.064 4 L CA -0.195 54.639 54.840 -0.009 0.000 0.824 4 L CB 0.683 42.744 42.059 0.004 0.000 1.202 4 L HN 0.677 nan 8.230 nan 0.000 0.433 5 L N 4.790 126.001 121.223 -0.020 0.000 2.262 5 L HA 0.579 4.919 4.340 0.000 0.000 0.288 5 L C 0.034 176.896 176.870 -0.014 0.000 1.035 5 L CA 0.676 55.502 54.840 -0.023 0.000 0.820 5 L CB 1.199 43.234 42.059 -0.041 0.000 1.204 5 L HN 0.711 nan 8.230 nan 0.000 0.424 6 S N 4.064 119.762 115.700 -0.004 0.000 2.776 6 S HA 0.796 5.266 4.470 0.000 0.000 0.306 6 S C -0.488 174.110 174.600 -0.003 0.000 1.114 6 S CA -0.078 58.122 58.200 0.001 0.000 0.973 6 S CB 1.171 64.381 63.200 0.017 0.000 1.250 6 S HN 1.002 nan 8.310 nan 0.000 0.549 7 N N -0.918 117.783 118.700 0.001 0.000 3.496 7 N HA 0.326 5.066 4.740 0.000 0.000 0.331 7 N C -0.885 174.633 175.510 0.015 0.000 1.532 7 N CA -0.456 52.597 53.050 0.005 0.000 0.863 7 N CB 0.660 39.141 38.487 -0.010 0.000 1.927 7 N HN 0.499 nan 8.380 nan 0.000 0.529 8 D N -2.451 117.961 120.400 0.020 0.000 2.502 8 D HA 0.221 4.861 4.640 0.000 0.000 0.232 8 D C -0.306 176.011 176.300 0.030 0.000 1.137 8 D CA 0.058 54.076 54.000 0.030 0.000 0.827 8 D CB 0.441 41.265 40.800 0.041 0.000 1.141 8 D HN 0.420 nan 8.370 nan 0.000 0.517 9 D N 0.116 120.530 120.400 0.023 0.000 2.369 9 D HA 0.344 4.984 4.640 0.000 0.000 0.211 9 D C 0.685 176.993 176.300 0.013 0.000 1.077 9 D CA 0.865 54.881 54.000 0.027 0.000 0.842 9 D CB 1.036 41.858 40.800 0.036 0.000 0.947 9 D HN 0.334 nan 8.370 nan 0.000 0.509 10 G N -0.195 108.603 108.800 -0.004 0.000 2.617 10 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 10 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 10 G C 0.515 175.365 174.900 -0.082 0.000 1.214 10 G CA -0.394 44.691 45.100 -0.024 0.000 0.796 10 G HN 0.039 nan 8.290 nan 0.000 0.654 11 V N 0.506 120.321 119.914 -0.164 0.000 2.982 11 V HA -0.083 4.037 4.120 0.000 0.000 0.265 11 V C 1.846 177.664 176.094 -0.460 0.000 1.122 11 V CA 2.956 65.066 62.300 -0.316 0.000 1.143 11 V CB -0.681 30.927 31.823 -0.358 0.000 0.726 11 V HN 0.746 nan 8.190 nan 0.000 0.507 12 H N -1.009 117.988 119.070 -0.120 0.000 2.672 12 H HA 0.544 5.100 4.556 0.000 0.000 0.277 12 H C 0.888 176.155 175.328 -0.102 0.000 1.074 12 H CA 0.166 56.133 56.048 -0.135 0.000 1.173 12 H CB 0.326 30.010 29.762 -0.130 0.000 1.558 12 H HN 0.459 nan 8.280 nan 0.000 0.539 13 A N 2.234 125.050 122.820 -0.005 0.000 2.511 13 A HA 0.068 4.388 4.320 0.000 0.000 0.242 13 A C -1.067 176.444 177.584 -0.121 0.000 1.069 13 A CA -1.077 50.938 52.037 -0.036 0.000 0.763 13 A CB 0.349 19.326 19.000 -0.039 0.000 1.001 13 A HN 0.149 nan 8.150 nan 0.000 0.498 14 P HA -0.204 nan 4.420 nan 0.000 0.216 14 P C 1.688 178.610 177.300 -0.629 0.000 1.150 14 P CA 2.003 64.928 63.100 -0.292 0.000 0.843 14 P CB -0.141 31.464 31.700 -0.158 0.000 0.787 15 G N 0.326 108.628 108.800 -0.831 0.000 2.553 15 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 15 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 15 G C 1.820 176.522 174.900 -0.331 0.000 1.195 15 G CA 1.283 45.947 45.100 -0.726 0.000 0.779 15 G HN 0.292 nan 8.290 nan 0.000 0.577 16 I N 0.032 120.480 120.570 -0.204 0.000 2.252 16 I HA -0.068 4.102 4.170 0.000 0.000 0.245 16 I C 2.997 179.039 176.117 -0.126 0.000 1.102 16 I CA 1.849 63.071 61.300 -0.129 0.000 1.385 16 I CB -0.531 37.412 38.000 -0.096 0.000 1.064 16 I HN 0.299 nan 8.210 nan 0.000 0.414 17 Q N 0.258 119.977 119.800 -0.136 0.000 2.050 17 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 17 Q C 2.283 178.226 176.000 -0.094 0.000 0.980 17 Q CA 2.495 58.236 55.803 -0.104 0.000 0.840 17 Q CB -1.316 27.372 28.738 -0.083 0.000 0.898 17 Q HN 0.679 nan 8.270 nan 0.000 0.424 18 T N 2.212 116.691 114.554 -0.124 0.000 2.580 18 T HA -0.197 4.153 4.350 0.000 0.000 0.265 18 T C 1.912 176.580 174.700 -0.053 0.000 1.063 18 T CA 1.432 63.484 62.100 -0.081 0.000 1.170 18 T CB -0.605 68.204 68.868 -0.098 0.000 0.863 18 T HN 0.110 nan 8.240 nan 0.000 0.418 19 L N 1.455 122.641 121.223 -0.063 0.000 2.021 19 L HA -0.171 4.169 4.340 0.000 0.000 0.215 19 L C 2.699 179.539 176.870 -0.049 0.000 1.074 19 L CA 2.165 56.984 54.840 -0.035 0.000 0.760 19 L CB -1.248 40.790 42.059 -0.035 0.000 0.889 19 L HN 0.319 nan 8.230 nan 0.000 0.433 20 A N -0.857 121.923 122.820 -0.065 0.000 1.908 20 A HA -0.316 4.004 4.320 0.000 0.000 0.218 20 A C 2.345 179.887 177.584 -0.069 0.000 1.181 20 A CA 2.234 54.226 52.037 -0.074 0.000 0.627 20 A CB -0.629 18.328 19.000 -0.071 0.000 0.818 20 A HN 0.496 nan 8.150 nan 0.000 0.445 21 K N 0.185 120.556 120.400 -0.049 0.000 2.002 21 K HA 0.003 4.323 4.320 0.000 0.000 0.209 21 K C 2.033 178.620 176.600 -0.023 0.000 1.048 21 K CA 1.913 58.181 56.287 -0.032 0.000 0.930 21 K CB -0.708 31.781 32.500 -0.018 0.000 0.714 21 K HN 0.289 nan 8.250 nan 0.000 0.438 22 A N 0.543 123.361 122.820 -0.003 0.000 1.892 22 A HA -0.150 4.170 4.320 0.000 0.000 0.218 22 A C 2.153 179.742 177.584 0.008 0.000 1.188 22 A CA 1.967 54.028 52.037 0.041 0.000 0.631 22 A CB -0.831 18.210 19.000 0.068 0.000 0.822 22 A HN 0.328 nan 8.150 nan 0.000 0.447 23 L N -1.021 120.135 121.223 -0.112 0.000 2.109 23 L HA -0.001 4.339 4.340 0.000 0.000 0.207 23 L C 2.443 179.026 176.870 -0.480 0.000 1.086 23 L CA 1.568 56.176 54.840 -0.387 0.000 0.760 23 L CB -0.548 41.333 42.059 -0.296 0.000 0.910 23 L HN 0.282 nan 8.230 nan 0.000 0.437 24 R N -0.374 119.983 120.500 -0.238 0.000 2.377 24 R HA -0.116 4.224 4.340 0.000 0.000 0.207 24 R C 1.839 178.063 176.300 -0.126 0.000 1.075 24 R CA 0.458 56.453 56.100 -0.175 0.000 1.035 24 R CB -0.104 30.138 30.300 -0.096 0.000 0.857 24 R HN 0.486 nan 8.270 nan 0.000 0.475 25 E N -0.598 119.542 120.200 -0.099 0.000 2.158 25 E HA -0.141 4.209 4.350 0.000 0.000 0.191 25 E C 0.779 177.451 176.600 0.119 0.000 0.982 25 E CA 1.116 57.547 56.400 0.051 0.000 0.823 25 E CB 0.202 30.001 29.700 0.165 0.000 0.766 25 E HN 0.477 nan 8.360 nan 0.000 0.468 26 F N -2.256 117.681 119.950 -0.021 0.000 2.856 26 F HA 0.581 5.108 4.527 0.000 0.000 0.338 26 F C 0.083 175.864 175.800 -0.032 0.000 1.100 26 F CA -0.753 57.232 58.000 -0.025 0.000 1.150 26 F CB 0.437 39.419 39.000 -0.029 0.000 1.101 26 F HN -0.165 nan 8.300 nan 0.000 0.548 27 A N 0.295 122.810 122.820 -0.508 0.000 2.469 27 A HA 0.600 4.920 4.320 0.000 0.000 0.299 27 A C -1.298 176.154 177.584 -0.220 0.000 1.098 27 A CA -0.748 51.087 52.037 -0.335 0.000 0.737 27 A CB 0.762 19.479 19.000 -0.471 0.000 1.312 27 A HN 0.145 nan 8.150 nan 0.000 0.414 28 D N 1.896 122.216 120.400 -0.133 0.000 2.336 28 D HA 0.334 4.974 4.640 0.000 0.000 0.249 28 D C 0.085 176.321 176.300 -0.107 0.000 1.213 28 D CA 0.280 54.223 54.000 -0.096 0.000 0.870 28 D CB 1.357 42.125 40.800 -0.054 0.000 1.076 28 D HN 0.490 nan 8.370 nan 0.000 0.483 29 V N 1.545 121.393 119.914 -0.109 0.000 2.472 29 V HA 0.513 4.633 4.120 0.000 0.000 0.290 29 V C -0.692 175.368 176.094 -0.057 0.000 1.037 29 V CA -0.612 61.631 62.300 -0.096 0.000 0.908 29 V CB 1.856 33.608 31.823 -0.119 0.000 0.985 29 V HN 0.323 nan 8.190 nan 0.000 0.454 30 Q N 4.439 124.213 119.800 -0.042 0.000 2.327 30 Q HA 0.586 4.926 4.340 0.000 0.000 0.270 30 Q C -1.523 174.467 176.000 -0.017 0.000 1.022 30 Q CA -0.428 55.362 55.803 -0.022 0.000 0.773 30 Q CB 1.906 30.637 28.738 -0.013 0.000 1.251 30 Q HN 0.819 nan 8.270 nan 0.000 0.457 31 V N 4.950 124.857 119.914 -0.011 0.000 2.406 31 V HA 0.500 4.620 4.120 0.000 0.000 0.272 31 V C -0.427 175.675 176.094 0.015 0.000 1.043 31 V CA -0.520 61.773 62.300 -0.010 0.000 0.915 31 V CB 1.367 33.173 31.823 -0.029 0.000 0.988 31 V HN 0.652 nan 8.190 nan 0.000 0.466 32 V N 4.282 124.206 119.914 0.017 0.000 2.357 32 V HA 0.964 5.084 4.120 0.000 0.000 0.281 32 V C -0.112 176.000 176.094 0.030 0.000 1.015 32 V CA -0.031 62.291 62.300 0.037 0.000 0.827 32 V CB 1.025 32.873 31.823 0.043 0.000 1.018 32 V HN 1.009 nan 8.190 nan 0.000 0.432 33 A N 6.944 129.781 122.820 0.027 0.000 2.386 33 A HA 1.100 5.420 4.320 0.000 0.000 0.308 33 A C -3.040 174.559 177.584 0.026 0.000 1.128 33 A CA -2.132 49.911 52.037 0.010 0.000 0.789 33 A CB 1.861 20.843 19.000 -0.030 0.000 1.325 33 A HN 0.678 nan 8.150 nan 0.000 0.437 34 P HA 0.143 nan 4.420 nan 0.000 0.272 34 P C -0.455 176.857 177.300 0.019 0.000 1.230 34 P CA 0.097 63.214 63.100 0.027 0.000 0.788 34 P CB 0.510 32.224 31.700 0.024 0.000 0.949 35 D N -0.852 119.567 120.400 0.032 0.000 2.339 35 D HA 0.078 4.718 4.640 0.000 0.000 0.217 35 D C 0.371 176.691 176.300 0.032 0.000 1.050 35 D CA 0.392 54.413 54.000 0.036 0.000 0.856 35 D CB -0.173 40.652 40.800 0.042 0.000 0.922 35 D HN 0.398 nan 8.370 nan 0.000 0.518 36 R N 0.198 120.714 120.500 0.026 0.000 2.579 36 R HA 0.396 4.736 4.340 0.000 0.000 0.260 36 R C -1.062 175.255 176.300 0.029 0.000 1.103 36 R CA -0.538 55.581 56.100 0.032 0.000 0.942 36 R CB -1.011 29.306 30.300 0.029 0.000 1.251 36 R HN 0.168 nan 8.270 nan 0.000 0.450 37 N N 2.287 121.006 118.700 0.032 0.000 2.374 37 N HA -0.031 4.709 4.740 0.000 0.000 0.269 37 N C -0.077 175.453 175.510 0.034 0.000 1.310 37 N CA 0.563 53.633 53.050 0.034 0.000 0.877 37 N CB 0.441 38.951 38.487 0.038 0.000 1.096 37 N HN 0.693 nan 8.380 nan 0.000 0.484 38 R N 1.884 122.404 120.500 0.034 0.000 2.607 38 R HA 0.306 4.646 4.340 0.000 0.000 0.278 38 R C -1.267 175.057 176.300 0.040 0.000 1.637 38 R CA -0.697 55.424 56.100 0.035 0.000 1.325 38 R CB -0.175 30.143 30.300 0.030 0.000 1.211 38 R HN 0.337 nan 8.270 nan 0.000 0.565 39 S N 0.239 115.966 115.700 0.045 0.000 2.632 39 S HA 0.598 5.068 4.470 0.000 0.000 0.271 39 S C 1.208 175.839 174.600 0.051 0.000 1.260 39 S CA 0.255 58.486 58.200 0.051 0.000 1.010 39 S CB 1.433 64.666 63.200 0.056 0.000 0.965 39 S HN 0.889 nan 8.310 nan 0.000 0.534 40 G N -0.182 108.654 108.800 0.060 0.000 2.175 40 G HA2 -0.120 3.840 3.960 0.000 0.000 0.244 40 G HA3 -0.120 3.840 3.960 0.000 0.000 0.244 40 G C 0.241 175.180 174.900 0.065 0.000 0.982 40 G CA -0.101 45.033 45.100 0.058 0.000 0.641 40 G HN 1.205 nan 8.290 nan 0.000 0.527 41 A N -0.238 122.617 122.820 0.060 0.000 2.386 41 A HA 0.834 5.154 4.320 0.000 0.000 0.246 41 A C 1.048 178.678 177.584 0.076 0.000 1.089 41 A CA 1.497 53.568 52.037 0.057 0.000 0.790 41 A CB 0.876 19.903 19.000 0.044 0.000 1.042 41 A HN 1.481 nan 8.150 nan 0.000 0.497 42 S N -0.720 115.022 115.700 0.070 0.000 4.422 42 S HA 0.188 4.658 4.470 0.000 0.000 0.210 42 S C 0.741 175.365 174.600 0.040 0.000 1.082 42 S CA 0.045 58.288 58.200 0.072 0.000 1.813 42 S CB -0.114 63.138 63.200 0.086 0.000 0.877 42 S HN 0.687 nan 8.310 nan 0.000 0.755 43 N N 1.827 120.540 118.700 0.023 0.000 2.471 43 N HA 0.213 4.953 4.740 0.000 0.000 0.205 43 N C -0.097 175.422 175.510 0.014 0.000 1.251 43 N CA 0.043 53.102 53.050 0.016 0.000 0.843 43 N CB -0.142 38.347 38.487 0.003 0.000 1.044 43 N HN 0.269 nan 8.380 nan 0.000 0.461 44 S N 0.559 116.272 115.700 0.021 0.000 2.643 44 S HA -0.032 4.438 4.470 0.000 0.000 0.310 44 S C -0.313 174.288 174.600 0.002 0.000 1.253 44 S CA 0.038 58.247 58.200 0.015 0.000 1.047 44 S CB 0.040 63.255 63.200 0.025 0.000 0.767 44 S HN 0.311 nan 8.310 nan 0.000 0.498 45 L N 5.237 126.451 121.223 -0.014 0.000 2.482 45 L HA 0.374 4.714 4.340 0.000 0.000 0.269 45 L C -0.228 176.615 176.870 -0.045 0.000 0.967 45 L CA 0.009 54.825 54.840 -0.039 0.000 0.851 45 L CB 1.865 43.886 42.059 -0.064 0.000 1.242 45 L HN 0.635 nan 8.230 nan 0.000 0.404 46 T N 6.123 120.651 114.554 -0.042 0.000 2.754 46 T HA 0.157 4.507 4.350 0.000 0.000 0.282 46 T C 0.958 175.626 174.700 -0.053 0.000 0.923 46 T CA 0.253 62.331 62.100 -0.036 0.000 1.164 46 T CB 0.211 69.067 68.868 -0.021 0.000 0.873 46 T HN 0.396 nan 8.240 nan 0.000 0.537 47 L N 2.712 123.908 121.223 -0.044 0.000 2.500 47 L HA 0.260 4.600 4.340 0.000 0.000 0.219 47 L C 2.254 179.105 176.870 -0.030 0.000 1.057 47 L CA 0.912 55.724 54.840 -0.047 0.000 0.854 47 L CB -0.134 41.898 42.059 -0.045 0.000 1.078 47 L HN 0.452 nan 8.230 nan 0.000 0.480 48 E N -0.619 119.568 120.200 -0.021 0.000 2.482 48 E HA 0.069 4.419 4.350 0.000 0.000 0.196 48 E C 0.503 177.096 176.600 -0.011 0.000 1.047 48 E CA 0.251 56.642 56.400 -0.014 0.000 0.869 48 E CB 0.294 29.988 29.700 -0.011 0.000 0.836 48 E HN 0.280 nan 8.360 nan 0.000 0.520 49 S N -0.489 115.204 115.700 -0.012 0.000 2.565 49 S HA 0.346 4.816 4.470 0.000 0.000 0.269 49 S C -0.337 174.260 174.600 -0.006 0.000 1.153 49 S CA -0.503 57.693 58.200 -0.007 0.000 0.835 49 S CB 1.358 64.556 63.200 -0.003 0.000 1.122 49 S HN 0.052 nan 8.310 nan 0.000 0.462 50 S N 2.348 118.048 115.700 0.000 0.000 2.671 50 S HA 0.796 5.266 4.470 0.000 0.000 0.272 50 S C -0.846 173.760 174.600 0.010 0.000 1.174 50 S CA -0.689 57.514 58.200 0.005 0.000 1.004 50 S CB 0.257 63.462 63.200 0.009 0.000 1.077 50 S HN 0.631 nan 8.310 nan 0.000 0.553 51 L N 0.841 122.075 121.223 0.019 0.000 2.385 51 L HA 0.550 4.890 4.340 0.000 0.000 0.273 51 L C 0.083 176.972 176.870 0.033 0.000 0.990 51 L CA -0.466 54.390 54.840 0.027 0.000 0.821 51 L CB 1.660 43.739 42.059 0.033 0.000 1.279 51 L HN 0.849 nan 8.230 nan 0.000 0.412 52 R N 1.052 121.574 120.500 0.037 0.000 2.428 52 R HA 0.640 4.980 4.340 0.000 0.000 0.294 52 R C -0.662 175.676 176.300 0.064 0.000 1.000 52 R CA -0.229 55.898 56.100 0.045 0.000 0.960 52 R CB 1.216 31.545 30.300 0.047 0.000 1.076 52 R HN 0.652 nan 8.270 nan 0.000 0.475 53 T N 3.493 118.085 114.554 0.064 0.000 2.888 53 T HA 0.496 4.846 4.350 0.000 0.000 0.284 53 T C -1.675 173.089 174.700 0.106 0.000 1.017 53 T CA -0.300 61.842 62.100 0.070 0.000 1.022 53 T CB 0.608 69.493 68.868 0.029 0.000 1.013 53 T HN 0.445 nan 8.240 nan 0.000 0.465 54 F N 2.878 122.785 119.950 -0.071 0.000 2.585 54 F HA 0.481 5.008 4.527 0.000 0.000 0.319 54 F C 0.236 175.909 175.800 -0.212 0.000 1.165 54 F CA -0.626 57.269 58.000 -0.176 0.000 0.949 54 F CB 1.483 40.335 39.000 -0.248 0.000 1.218 54 F HN 0.602 nan 8.300 nan 0.000 0.453 55 T N 1.539 115.825 114.554 -0.447 0.000 2.927 55 T HA 0.674 5.024 4.350 0.000 0.000 0.281 55 T C -0.670 173.828 174.700 -0.337 0.000 0.998 55 T CA -0.333 61.643 62.100 -0.208 0.000 1.019 55 T CB 1.666 70.447 68.868 -0.145 0.000 1.061 55 T HN 0.375 nan 8.240 nan 0.000 0.518 56 F N 0.074 120.048 119.950 0.039 0.000 2.661 56 F HA 0.363 4.890 4.527 0.000 0.000 0.347 56 F C 1.550 177.384 175.800 0.056 0.000 1.086 56 F CA -0.777 57.298 58.000 0.126 0.000 1.016 56 F CB 1.147 40.255 39.000 0.181 0.000 1.368 56 F HN 0.766 nan 8.300 nan 0.000 0.505 57 D N -0.092 120.516 120.400 0.345 0.000 2.472 57 D HA -0.328 4.312 4.640 0.000 0.000 0.194 57 D C 1.201 177.579 176.300 0.129 0.000 1.023 57 D CA 2.444 56.557 54.000 0.188 0.000 0.869 57 D CB -0.804 40.100 40.800 0.174 0.000 0.997 57 D HN 0.589 nan 8.370 nan 0.000 0.463 58 N N -0.043 118.736 118.700 0.132 0.000 2.084 58 N HA -0.043 4.697 4.740 0.000 0.000 0.188 58 N C 1.713 177.266 175.510 0.071 0.000 1.078 58 N CA 1.360 54.456 53.050 0.077 0.000 0.877 58 N CB -0.545 37.973 38.487 0.052 0.000 1.051 58 N HN 0.485 nan 8.380 nan 0.000 0.440 59 G N -0.706 108.142 108.800 0.081 0.000 3.934 59 G HA2 0.035 3.995 3.960 0.000 0.000 0.212 59 G HA3 0.035 3.995 3.960 0.000 0.000 0.212 59 G C -0.997 173.960 174.900 0.096 0.000 1.126 59 G CA -0.274 44.867 45.100 0.068 0.000 0.877 59 G HN 0.135 nan 8.290 nan 0.000 0.556 60 D N 1.487 121.966 120.400 0.132 0.000 2.487 60 D HA 0.276 4.916 4.640 0.000 0.000 0.243 60 D C 0.464 176.937 176.300 0.289 0.000 1.154 60 D CA 0.477 54.562 54.000 0.142 0.000 0.876 60 D CB 1.484 42.307 40.800 0.040 0.000 1.161 60 D HN 0.035 nan 8.370 nan 0.000 0.478 61 I N 1.217 121.900 120.570 0.189 0.000 2.437 61 I HA 0.676 4.846 4.170 0.000 0.000 0.298 61 I C 0.635 176.884 176.117 0.220 0.000 0.984 61 I CA -1.068 60.351 61.300 0.199 0.000 1.214 61 I CB 1.007 39.067 38.000 0.099 0.000 1.365 61 I HN 0.579 nan 8.210 nan 0.000 0.469 62 A N 4.066 127.052 122.820 0.277 0.000 2.343 62 A HA 0.794 5.114 4.320 0.000 0.000 0.316 62 A C -0.716 176.958 177.584 0.150 0.000 1.104 62 A CA -0.550 51.615 52.037 0.212 0.000 0.768 62 A CB 1.329 20.512 19.000 0.306 0.000 1.213 62 A HN 0.765 nan 8.150 nan 0.000 0.456 63 V N 2.949 122.922 119.914 0.099 0.000 2.408 63 V HA 0.156 4.276 4.120 0.000 0.000 0.267 63 V C 0.310 176.443 176.094 0.064 0.000 1.047 63 V CA -0.418 61.929 62.300 0.079 0.000 0.937 63 V CB 0.676 32.539 31.823 0.066 0.000 0.999 63 V HN 0.938 nan 8.190 nan 0.000 0.472 64 Q N 5.043 124.881 119.800 0.063 0.000 2.256 64 Q HA 0.153 4.493 4.340 0.000 0.000 0.281 64 Q C 0.669 176.688 176.000 0.031 0.000 1.162 64 Q CA 0.462 56.289 55.803 0.041 0.000 0.943 64 Q CB -0.033 28.729 28.738 0.040 0.000 1.195 64 Q HN 0.702 nan 8.270 nan 0.000 0.403 65 M N 0.520 120.136 119.600 0.026 0.000 2.943 65 M HA -0.164 4.316 4.480 0.000 0.000 0.198 65 M C -0.006 176.308 176.300 0.023 0.000 0.606 65 M CA 1.209 56.522 55.300 0.021 0.000 0.744 65 M CB -1.425 31.184 32.600 0.015 0.000 2.671 65 M HN 0.617 nan 8.290 nan 0.000 0.342 66 G N 0.973 109.791 108.800 0.030 0.000 2.467 66 G HA2 0.484 4.444 3.960 0.000 0.000 0.257 66 G HA3 0.484 4.444 3.960 0.000 0.000 0.257 66 G C 0.271 175.189 174.900 0.031 0.000 1.227 66 G CA 0.183 45.302 45.100 0.032 0.000 0.835 66 G HN 0.782 nan 8.290 nan 0.000 0.556 67 T N 0.447 115.018 114.554 0.028 0.000 2.913 67 T HA 0.406 4.756 4.350 0.000 0.000 0.287 67 T C -1.416 173.307 174.700 0.038 0.000 1.008 67 T CA -1.521 60.597 62.100 0.030 0.000 1.067 67 T CB 2.068 70.950 68.868 0.023 0.000 0.996 67 T HN 0.150 nan 8.240 nan 0.000 0.513 68 P HA -0.131 nan 4.420 nan 0.000 0.216 68 P C 1.585 178.916 177.300 0.052 0.000 1.154 68 P CA 1.477 64.602 63.100 0.042 0.000 0.865 68 P CB -0.261 31.462 31.700 0.039 0.000 0.789 69 T N -1.114 113.471 114.554 0.052 0.000 2.821 69 T HA -0.133 4.217 4.350 0.000 0.000 0.267 69 T C 1.317 176.074 174.700 0.095 0.000 1.046 69 T CA 1.460 63.602 62.100 0.070 0.000 1.139 69 T CB -1.068 67.830 68.868 0.050 0.000 0.871 69 T HN 0.119 nan 8.240 nan 0.000 0.454 70 D N 0.872 121.308 120.400 0.059 0.000 2.126 70 D HA -0.119 4.522 4.640 0.000 0.000 0.190 70 D C 2.366 178.736 176.300 0.116 0.000 1.001 70 D CA 1.006 55.045 54.000 0.066 0.000 0.841 70 D CB -0.720 40.103 40.800 0.038 0.000 0.949 70 D HN 0.369 nan 8.370 nan 0.000 0.446 71 C N 0.189 119.542 119.300 0.089 0.000 2.413 71 C HA -0.128 4.332 4.460 0.000 0.000 0.278 71 C C 2.965 178.011 174.990 0.094 0.000 1.224 71 C CA 1.306 60.374 59.018 0.082 0.000 1.732 71 C CB -1.080 26.694 27.740 0.058 0.000 2.050 71 C HN 0.364 nan 8.230 nan 0.000 0.463 72 V N -0.687 119.284 119.914 0.094 0.000 2.626 72 V HA -0.200 3.920 4.120 0.000 0.000 0.252 72 V C 2.040 178.189 176.094 0.091 0.000 1.067 72 V CA 2.073 64.419 62.300 0.076 0.000 1.081 72 V CB -1.152 30.707 31.823 0.060 0.000 0.686 72 V HN 0.640 nan 8.190 nan 0.000 0.468 73 Y N 0.202 120.520 120.300 0.030 0.000 2.114 73 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 73 Y C 2.311 178.228 175.900 0.028 0.000 1.143 73 Y CA 2.263 60.383 58.100 0.033 0.000 1.135 73 Y CB -0.159 38.320 38.460 0.031 0.000 0.980 73 Y HN 0.276 nan 8.280 nan 0.000 0.499 74 L N 0.373 121.750 121.223 0.257 0.000 2.046 74 L HA -0.120 4.220 4.340 0.000 0.000 0.208 74 L C 2.682 179.575 176.870 0.039 0.000 1.077 74 L CA 1.969 56.898 54.840 0.148 0.000 0.747 74 L CB -1.797 40.346 42.059 0.140 0.000 0.896 74 L HN 0.447 nan 8.230 nan 0.000 0.432 75 G N -1.117 107.705 108.800 0.036 0.000 2.491 75 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 75 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 75 G C 1.683 176.568 174.900 -0.024 0.000 1.180 75 G CA 1.264 46.371 45.100 0.011 0.000 0.774 75 G HN 0.296 nan 8.290 nan 0.000 0.562 76 V N 1.537 121.414 119.914 -0.062 0.000 2.379 76 V HA -0.097 4.023 4.120 0.000 0.000 0.245 76 V C 1.944 177.965 176.094 -0.121 0.000 1.044 76 V CA 1.785 64.030 62.300 -0.091 0.000 1.036 76 V CB -0.298 31.458 31.823 -0.111 0.000 0.664 76 V HN 0.434 nan 8.190 nan 0.000 0.453 77 N N -0.921 117.669 118.700 -0.184 0.000 2.205 77 N HA 0.329 5.069 4.740 0.000 0.000 0.201 77 N C 0.853 176.322 175.510 -0.068 0.000 1.128 77 N CA 0.970 53.926 53.050 -0.157 0.000 0.867 77 N CB 1.601 39.928 38.487 -0.268 0.000 0.996 77 N HN 0.481 nan 8.380 nan 0.000 0.503 78 A N -0.246 122.552 122.820 -0.036 0.000 1.633 78 A HA 0.189 4.510 4.320 0.000 0.000 0.212 78 A C 1.402 178.985 177.584 -0.002 0.000 1.823 78 A CA 0.032 52.066 52.037 -0.005 0.000 1.343 78 A CB -0.055 18.958 19.000 0.021 0.000 1.309 78 A HN 0.006 nan 8.150 nan 0.000 0.404 79 L N -0.013 121.212 121.223 0.004 0.000 2.095 79 L HA 0.294 4.634 4.340 0.000 0.000 0.204 79 L C 1.246 178.117 176.870 0.002 0.000 1.080 79 L CA 1.432 56.277 54.840 0.008 0.000 0.759 79 L CB -0.446 41.626 42.059 0.021 0.000 0.914 79 L HN 0.524 nan 8.230 nan 0.000 0.439 80 M N 1.034 120.633 119.600 -0.003 0.000 2.080 80 M HA 0.320 4.800 4.480 0.000 0.000 0.350 80 M C -0.476 175.819 176.300 -0.008 0.000 1.173 80 M CA -0.121 55.176 55.300 -0.004 0.000 1.052 80 M CB 0.239 32.836 32.600 -0.004 0.000 1.577 80 M HN 0.156 nan 8.290 nan 0.000 0.455 81 R N 6.242 126.738 120.500 -0.006 0.000 2.548 81 R HA 0.678 5.018 4.340 0.000 0.000 0.280 81 R C -2.973 173.325 176.300 -0.005 0.000 1.061 81 R CA -1.362 54.734 56.100 -0.007 0.000 0.915 81 R CB 0.652 30.948 30.300 -0.008 0.000 1.210 81 R HN 0.426 nan 8.270 nan 0.000 0.442 82 P HA 0.169 nan 4.420 nan 0.000 0.272 82 P C -0.668 176.632 177.300 -0.000 0.000 1.223 82 P CA -0.476 62.624 63.100 -0.001 0.000 0.784 82 P CB 0.652 32.354 31.700 0.003 0.000 0.923 83 R N 1.813 122.313 120.500 -0.001 0.000 2.678 83 R HA 0.059 4.399 4.340 0.000 0.000 0.264 83 R C -1.646 174.662 176.300 0.012 0.000 0.995 83 R CA -0.719 55.381 56.100 0.000 0.000 1.098 83 R CB -0.793 29.505 30.300 -0.002 0.000 0.949 83 R HN 0.488 nan 8.270 nan 0.000 0.422 84 P HA -0.050 nan 4.420 nan 0.000 0.270 84 P C -0.551 176.783 177.300 0.058 0.000 1.223 84 P CA -0.036 63.079 63.100 0.025 0.000 0.785 84 P CB 0.650 32.361 31.700 0.019 0.000 0.923 85 D N -0.412 120.040 120.400 0.086 0.000 2.327 85 D HA 0.085 4.725 4.640 0.000 0.000 0.205 85 D C 0.439 176.883 176.300 0.240 0.000 0.989 85 D CA 0.721 54.832 54.000 0.186 0.000 0.873 85 D CB 0.516 41.454 40.800 0.229 0.000 0.955 85 D HN 0.136 nan 8.370 nan 0.000 0.515 86 I N 0.154 120.800 120.570 0.126 0.000 2.908 86 I HA 0.342 4.512 4.170 0.000 0.000 0.300 86 I C -1.793 174.354 176.117 0.051 0.000 1.385 86 I CA -1.003 60.364 61.300 0.111 0.000 1.004 86 I CB 2.088 40.127 38.000 0.065 0.000 1.309 86 I HN -0.157 nan 8.210 nan 0.000 0.449 87 V N 5.762 125.705 119.914 0.049 0.000 2.555 87 V HA 0.914 5.034 4.120 0.000 0.000 0.302 87 V C -1.282 174.827 176.094 0.024 0.000 1.038 87 V CA -0.148 62.169 62.300 0.027 0.000 0.887 87 V CB 1.722 33.562 31.823 0.028 0.000 0.991 87 V HN 0.868 nan 8.190 nan 0.000 0.434 88 V N 4.876 124.796 119.914 0.010 0.000 2.540 88 V HA 0.516 4.637 4.120 0.000 0.000 0.302 88 V C 0.199 176.298 176.094 0.009 0.000 1.035 88 V CA -0.220 62.086 62.300 0.010 0.000 0.873 88 V CB 1.943 33.766 31.823 -0.000 0.000 0.992 88 V HN 1.018 nan 8.190 nan 0.000 0.428 89 S N 3.644 119.354 115.700 0.016 0.000 2.423 89 S HA 0.561 5.031 4.470 0.000 0.000 0.317 89 S C 0.548 175.158 174.600 0.017 0.000 1.065 89 S CA -0.270 57.940 58.200 0.017 0.000 1.111 89 S CB 0.354 63.568 63.200 0.023 0.000 0.968 89 S HN 1.070 nan 8.310 nan 0.000 0.474 90 G N 2.963 111.766 108.800 0.006 0.000 2.630 90 G HA2 0.240 4.200 3.960 0.000 0.000 0.236 90 G HA3 0.240 4.200 3.960 0.000 0.000 0.236 90 G C 0.264 175.168 174.900 0.007 0.000 1.248 90 G CA -0.502 44.594 45.100 -0.007 0.000 0.844 90 G HN 0.713 nan 8.290 nan 0.000 0.588 91 I N 1.863 122.435 120.570 0.004 0.000 2.742 91 I HA -0.044 4.126 4.170 0.000 0.000 0.287 91 I C 1.040 177.210 176.117 0.089 0.000 1.186 91 I CA -0.813 60.525 61.300 0.063 0.000 1.417 91 I CB -0.442 37.626 38.000 0.113 0.000 1.377 91 I HN 0.677 nan 8.210 nan 0.000 0.556 92 N N 3.974 122.745 118.700 0.119 0.000 2.499 92 N HA 0.385 5.125 4.740 0.000 0.000 0.281 92 N C 0.090 175.724 175.510 0.206 0.000 1.098 92 N CA -0.430 52.701 53.050 0.134 0.000 0.979 92 N CB 1.480 40.024 38.487 0.095 0.000 1.121 92 N HN 0.859 nan 8.380 nan 0.000 0.466 93 A N 2.718 125.674 122.820 0.227 0.000 2.666 93 A HA 0.508 4.828 4.320 0.000 0.000 0.301 93 A C 0.663 178.338 177.584 0.152 0.000 1.470 93 A CA 0.362 52.546 52.037 0.246 0.000 1.159 93 A CB -0.955 18.205 19.000 0.266 0.000 1.116 93 A HN 0.920 nan 8.150 nan 0.000 0.548 94 G N 3.044 111.922 108.800 0.130 0.000 2.525 94 G HA2 0.127 4.087 3.960 0.000 0.000 0.685 94 G HA3 0.127 4.087 3.960 0.000 0.000 0.685 94 G C -3.170 171.786 174.900 0.094 0.000 1.285 94 G CA -0.640 44.523 45.100 0.105 0.000 0.849 94 G HN 0.526 nan 8.290 nan 0.000 0.653 95 P HA 0.138 nan 4.420 nan 0.000 0.269 95 P C -0.552 176.788 177.300 0.067 0.000 1.211 95 P CA -0.026 63.121 63.100 0.077 0.000 0.781 95 P CB 0.532 32.293 31.700 0.102 0.000 0.877 96 N N 1.656 120.376 118.700 0.034 0.000 2.675 96 N HA 0.341 5.081 4.740 0.000 0.000 0.254 96 N C -0.997 174.484 175.510 -0.048 0.000 1.224 96 N CA -0.149 52.914 53.050 0.022 0.000 0.777 96 N CB 0.470 38.975 38.487 0.030 0.000 1.256 96 N HN 0.314 nan 8.380 nan 0.000 0.531 97 L N -0.227 120.938 121.223 -0.096 0.000 2.370 97 L HA 0.746 5.086 4.340 0.000 0.000 0.266 97 L C 1.302 177.957 176.870 -0.357 0.000 1.002 97 L CA -0.597 54.023 54.840 -0.367 0.000 0.818 97 L CB 1.983 43.662 42.059 -0.633 0.000 1.325 97 L HN 0.526 nan 8.230 nan 0.000 0.418 98 G N 1.277 109.797 108.800 -0.467 0.000 2.574 98 G HA2 -0.315 3.645 3.960 0.000 0.000 0.301 98 G HA3 -0.315 3.645 3.960 0.000 0.000 0.301 98 G C 0.484 175.401 174.900 0.030 0.000 1.166 98 G CA 0.520 45.536 45.100 -0.141 0.000 0.971 98 G HN 0.646 nan 8.290 nan 0.000 0.542 99 D N 0.786 121.277 120.400 0.151 0.000 2.110 99 D HA 0.010 4.650 4.640 0.000 0.000 0.202 99 D C 2.027 178.401 176.300 0.124 0.000 0.975 99 D CA 1.145 55.218 54.000 0.122 0.000 0.839 99 D CB -0.584 40.328 40.800 0.186 0.000 0.996 99 D HN 0.408 nan 8.370 nan 0.000 0.464 100 D N 0.680 121.220 120.400 0.234 0.000 3.000 100 D HA -0.239 4.401 4.640 0.000 0.000 0.196 100 D C 2.294 178.678 176.300 0.141 0.000 1.110 100 D CA 2.385 56.540 54.000 0.257 0.000 0.873 100 D CB -0.708 40.202 40.800 0.182 0.000 0.948 100 D HN 0.252 nan 8.370 nan 0.000 0.496 101 V N -0.068 119.867 119.914 0.036 0.000 2.370 101 V HA -0.297 3.823 4.120 0.000 0.000 0.252 101 V C 2.526 178.589 176.094 -0.051 0.000 1.068 101 V CA 2.350 64.645 62.300 -0.008 0.000 1.061 101 V CB -1.187 30.612 31.823 -0.040 0.000 0.656 101 V HN 0.270 nan 8.190 nan 0.000 0.455 102 I N 0.211 120.691 120.570 -0.151 0.000 2.315 102 I HA -0.216 3.954 4.170 0.000 0.000 0.251 102 I C 2.191 178.131 176.117 -0.295 0.000 1.125 102 I CA 1.983 63.110 61.300 -0.288 0.000 1.392 102 I CB -1.188 36.549 38.000 -0.439 0.000 1.065 102 I HN 0.698 nan 8.210 nan 0.000 0.424 103 Y N -0.104 120.205 120.300 0.014 0.000 2.457 103 Y HA 0.413 4.963 4.550 0.000 0.000 0.263 103 Y C 1.607 177.520 175.900 0.021 0.000 1.164 103 Y CA 0.355 58.466 58.100 0.019 0.000 1.274 103 Y CB -0.268 38.209 38.460 0.028 0.000 1.097 103 Y HN 0.219 nan 8.280 nan 0.000 0.523 104 S N 0.456 116.236 115.700 0.134 0.000 2.465 104 S HA 0.352 4.822 4.470 0.000 0.000 0.279 104 S C 1.506 176.147 174.600 0.069 0.000 1.201 104 S CA -0.011 58.250 58.200 0.101 0.000 1.053 104 S CB 0.884 64.129 63.200 0.074 0.000 0.953 104 S HN 0.561 nan 8.310 nan 0.000 0.488 105 G N 3.073 111.915 108.800 0.070 0.000 2.422 105 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 105 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 105 G C 1.511 176.437 174.900 0.044 0.000 1.146 105 G CA 1.282 46.415 45.100 0.054 0.000 0.769 105 G HN 0.775 nan 8.290 nan 0.000 0.547 106 T N -0.248 114.334 114.554 0.046 0.000 2.821 106 T HA -0.082 4.268 4.350 0.000 0.000 0.267 106 T C 2.391 177.110 174.700 0.032 0.000 1.046 106 T CA 1.698 63.822 62.100 0.039 0.000 1.139 106 T CB -0.270 68.625 68.868 0.044 0.000 0.871 106 T HN 0.004 nan 8.240 nan 0.000 0.454 107 V N 1.977 121.908 119.914 0.030 0.000 2.407 107 V HA -0.039 4.081 4.120 0.000 0.000 0.248 107 V C 3.203 179.304 176.094 0.013 0.000 1.055 107 V CA 1.712 64.022 62.300 0.017 0.000 1.049 107 V CB -1.404 30.423 31.823 0.007 0.000 0.662 107 V HN 0.691 nan 8.190 nan 0.000 0.455 108 A N -0.090 122.741 122.820 0.019 0.000 1.933 108 A HA -0.090 4.230 4.320 0.000 0.000 0.218 108 A C 2.424 180.023 177.584 0.026 0.000 1.175 108 A CA 1.957 54.005 52.037 0.018 0.000 0.628 108 A CB -0.667 18.348 19.000 0.025 0.000 0.814 108 A HN 0.559 nan 8.150 nan 0.000 0.444 109 A N 0.009 122.847 122.820 0.031 0.000 1.877 109 A HA 0.157 4.477 4.320 0.000 0.000 0.216 109 A C 2.533 180.135 177.584 0.030 0.000 1.186 109 A CA 2.125 54.183 52.037 0.036 0.000 0.620 109 A CB -1.129 17.891 19.000 0.034 0.000 0.822 109 A HN 1.063 nan 8.150 nan 0.000 0.443 110 A N -0.195 122.638 122.820 0.023 0.000 1.873 110 A HA -0.230 4.090 4.320 0.000 0.000 0.218 110 A C 2.263 179.851 177.584 0.007 0.000 1.193 110 A CA 2.100 54.148 52.037 0.018 0.000 0.629 110 A CB -0.697 18.313 19.000 0.017 0.000 0.826 110 A HN 0.543 nan 8.150 nan 0.000 0.447 111 M N -1.320 118.280 119.600 0.000 0.000 2.260 111 M HA -0.188 4.292 4.480 0.000 0.000 0.261 111 M C 1.943 178.231 176.300 -0.020 0.000 1.066 111 M CA 1.866 57.154 55.300 -0.019 0.000 1.082 111 M CB -0.360 32.227 32.600 -0.022 0.000 1.388 111 M HN 0.493 nan 8.290 nan 0.000 0.419 112 E N 0.292 120.501 120.200 0.015 0.000 2.427 112 E HA -0.030 4.320 4.350 0.000 0.000 0.196 112 E C 1.467 178.089 176.600 0.036 0.000 1.028 112 E CA 0.788 57.215 56.400 0.045 0.000 0.864 112 E CB -0.095 29.658 29.700 0.090 0.000 0.813 112 E HN 0.416 nan 8.360 nan 0.000 0.514 113 G N 0.399 109.207 108.800 0.013 0.000 3.523 113 G HA2 -0.044 3.916 3.960 0.000 0.000 0.270 113 G HA3 -0.044 3.916 3.960 0.000 0.000 0.270 113 G C 0.945 175.839 174.900 -0.010 0.000 1.134 113 G CA -0.127 44.985 45.100 0.020 0.000 0.825 113 G HN 0.258 nan 8.290 nan 0.000 0.534 114 R N -0.887 119.552 120.500 -0.102 0.000 2.328 114 R HA 0.013 4.353 4.340 0.000 0.000 0.207 114 R C 0.801 176.976 176.300 -0.209 0.000 1.056 114 R CA 0.996 56.987 56.100 -0.182 0.000 1.016 114 R CB -0.435 29.697 30.300 -0.281 0.000 0.872 114 R HN 0.470 nan 8.270 nan 0.000 0.471 115 H N -0.443 118.642 119.070 0.024 0.000 2.672 115 H HA 0.328 4.884 4.556 0.000 0.000 0.277 115 H C 0.041 175.372 175.328 0.005 0.000 1.074 115 H CA -0.642 55.413 56.048 0.012 0.000 1.173 115 H CB 0.496 30.263 29.762 0.008 0.000 1.558 115 H HN 0.004 nan 8.280 nan 0.000 0.539 116 L N -1.264 120.024 121.223 0.108 0.000 2.440 116 L HA 0.323 4.663 4.340 0.000 0.000 0.262 116 L C 1.896 178.791 176.870 0.043 0.000 1.072 116 L CA -0.304 54.584 54.840 0.080 0.000 0.798 116 L CB 0.577 42.691 42.059 0.092 0.000 1.307 116 L HN 0.147 nan 8.230 nan 0.000 0.475 117 G N -0.327 108.488 108.800 0.025 0.000 2.450 117 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 117 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 117 G C 0.219 174.919 174.900 -0.333 0.000 1.130 117 G CA 0.665 45.682 45.100 -0.139 0.000 0.760 117 G HN 0.206 nan 8.290 nan 0.000 0.557 118 F N -0.004 119.959 119.950 0.022 0.000 2.575 118 F HA 0.514 5.041 4.527 0.000 0.000 0.330 118 F C -2.139 173.672 175.800 0.018 0.000 1.056 118 F CA -2.567 55.446 58.000 0.021 0.000 0.964 118 F CB 1.915 40.930 39.000 0.026 0.000 1.258 118 F HN -0.242 nan 8.300 nan 0.000 0.484 119 P HA 0.267 nan 4.420 nan 0.000 0.272 119 P C -1.293 176.076 177.300 0.116 0.000 1.223 119 P CA -0.367 62.806 63.100 0.121 0.000 0.784 119 P CB 0.623 32.386 31.700 0.104 0.000 0.923 120 A N 3.016 125.878 122.820 0.069 0.000 2.327 120 A HA 0.525 4.845 4.320 0.000 0.000 0.283 120 A C -0.480 177.131 177.584 0.045 0.000 1.127 120 A CA -0.493 51.576 52.037 0.054 0.000 0.810 120 A CB -0.241 18.779 19.000 0.033 0.000 1.066 120 A HN 0.498 nan 8.150 nan 0.000 0.492 121 L N 1.968 123.215 121.223 0.040 0.000 2.296 121 L HA 0.598 4.938 4.340 0.000 0.000 0.286 121 L C 0.503 177.390 176.870 0.029 0.000 1.023 121 L CA -0.326 54.534 54.840 0.035 0.000 0.812 121 L CB 1.728 43.809 42.059 0.036 0.000 1.223 121 L HN 0.753 nan 8.230 nan 0.000 0.421 122 A N 4.061 126.897 122.820 0.026 0.000 2.274 122 A HA 0.741 5.061 4.320 0.000 0.000 0.309 122 A C -0.509 177.093 177.584 0.030 0.000 1.226 122 A CA -0.444 51.609 52.037 0.026 0.000 0.853 122 A CB 0.872 19.884 19.000 0.021 0.000 1.146 122 A HN 0.433 nan 8.150 nan 0.000 0.518 123 V N 2.639 122.576 119.914 0.037 0.000 2.407 123 V HA 0.527 4.647 4.120 0.000 0.000 0.291 123 V C -0.156 175.975 176.094 0.062 0.000 1.018 123 V CA -0.435 61.893 62.300 0.047 0.000 0.842 123 V CB 1.424 33.278 31.823 0.051 0.000 0.996 123 V HN 0.868 nan 8.190 nan 0.000 0.426 124 S N 3.385 119.123 115.700 0.062 0.000 2.500 124 S HA 0.851 5.321 4.470 0.000 0.000 0.301 124 S C -0.050 174.599 174.600 0.082 0.000 1.092 124 S CA -0.552 57.695 58.200 0.078 0.000 1.030 124 S CB 1.666 64.904 63.200 0.062 0.000 1.031 124 S HN 0.995 nan 8.310 nan 0.000 0.483 125 L N 2.373 123.660 121.223 0.105 0.000 2.312 125 L HA 0.604 4.944 4.340 0.000 0.000 0.281 125 L C 0.585 177.492 176.870 0.062 0.000 1.070 125 L CA -0.815 54.069 54.840 0.073 0.000 0.805 125 L CB 0.036 42.121 42.059 0.043 0.000 1.174 125 L HN 0.957 nan 8.230 nan 0.000 0.434 126 N N 1.966 120.697 118.700 0.050 0.000 3.050 126 N HA 0.474 5.214 4.740 0.000 0.000 0.289 126 N C 0.377 175.921 175.510 0.056 0.000 1.209 126 N CA 1.006 54.094 53.050 0.062 0.000 1.154 126 N CB 0.131 38.659 38.487 0.068 0.000 1.444 126 N HN 1.311 nan 8.380 nan 0.000 0.529 127 G N 1.789 110.631 108.800 0.071 0.000 2.270 127 G HA2 -0.171 3.789 3.960 0.000 0.000 0.268 127 G HA3 -0.171 3.789 3.960 0.000 0.000 0.268 127 G C -0.689 174.238 174.900 0.044 0.000 1.312 127 G CA -0.071 45.089 45.100 0.100 0.000 1.050 127 G HN 0.468 nan 8.290 nan 0.000 0.474 128 Y N -3.330 116.843 120.300 -0.211 0.000 2.648 128 Y HA 0.699 5.249 4.550 0.000 0.000 0.270 128 Y C 2.079 177.653 175.900 -0.543 0.000 1.043 128 Y CA 1.343 59.230 58.100 -0.354 0.000 1.238 128 Y CB -0.442 37.925 38.460 -0.155 0.000 1.385 128 Y HN 0.951 nan 8.280 nan 0.000 0.569 129 Q N 1.137 120.358 119.800 -0.965 0.000 2.123 129 Q HA 0.132 4.472 4.340 0.000 0.000 0.193 129 Q C 0.806 176.385 176.000 -0.702 0.000 0.981 129 Q CA 1.368 56.630 55.803 -0.900 0.000 0.833 129 Q CB -1.050 27.047 28.738 -1.069 0.000 0.914 129 Q HN 0.738 nan 8.270 nan 0.000 0.484 130 H N -0.312 118.555 119.070 -0.339 0.000 2.768 130 H HA 0.173 4.729 4.556 0.000 0.000 0.228 130 H C 0.221 175.482 175.328 -0.111 0.000 1.812 130 H CA -0.450 55.492 56.048 -0.178 0.000 1.273 130 H CB -0.485 29.200 29.762 -0.128 0.000 1.631 130 H HN 0.536 nan 8.280 nan 0.000 0.526 131 Y N 0.797 121.109 120.300 0.020 0.000 2.283 131 Y HA -0.270 4.280 4.550 0.000 0.000 0.285 131 Y C 2.110 178.035 175.900 0.042 0.000 1.176 131 Y CA 0.988 59.106 58.100 0.030 0.000 1.229 131 Y CB -0.239 38.232 38.460 0.017 0.000 0.975 131 Y HN 0.330 nan 8.280 nan 0.000 0.537 132 D N -0.625 119.889 120.400 0.190 0.000 2.126 132 D HA -0.186 4.454 4.640 0.000 0.000 0.190 132 D C 2.129 178.489 176.300 0.100 0.000 1.001 132 D CA 2.237 56.315 54.000 0.130 0.000 0.841 132 D CB -0.340 40.530 40.800 0.116 0.000 0.949 132 D HN 0.295 nan 8.370 nan 0.000 0.446 133 T N -0.170 114.439 114.554 0.092 0.000 2.737 133 T HA -0.085 4.265 4.350 0.000 0.000 0.265 133 T C 1.940 176.674 174.700 0.056 0.000 1.038 133 T CA 1.588 63.715 62.100 0.046 0.000 1.144 133 T CB -0.467 68.406 68.868 0.009 0.000 0.866 133 T HN 0.223 nan 8.240 nan 0.000 0.434 134 A N 1.451 124.323 122.820 0.086 0.000 1.978 134 A HA 0.120 4.440 4.320 0.000 0.000 0.220 134 A C 2.610 180.244 177.584 0.083 0.000 1.170 134 A CA 1.854 53.945 52.037 0.090 0.000 0.636 134 A CB -1.044 18.034 19.000 0.130 0.000 0.810 134 A HN 0.512 nan 8.150 nan 0.000 0.448 135 A N -0.057 122.818 122.820 0.092 0.000 1.877 135 A HA 0.164 4.484 4.320 0.000 0.000 0.216 135 A C 2.545 180.172 177.584 0.071 0.000 1.186 135 A CA 2.134 54.218 52.037 0.079 0.000 0.620 135 A CB -1.143 17.903 19.000 0.077 0.000 0.822 135 A HN 1.080 nan 8.150 nan 0.000 0.443 136 A N -0.499 122.355 122.820 0.057 0.000 1.883 136 A HA -0.058 4.262 4.320 0.000 0.000 0.217 136 A C 2.246 179.848 177.584 0.030 0.000 1.186 136 A CA 1.980 54.040 52.037 0.038 0.000 0.624 136 A CB -1.106 17.907 19.000 0.021 0.000 0.822 136 A HN 0.439 nan 8.150 nan 0.000 0.444 137 V N -0.045 119.888 119.914 0.032 0.000 2.287 137 V HA -0.264 3.856 4.120 0.000 0.000 0.248 137 V C 2.768 178.884 176.094 0.036 0.000 1.053 137 V CA 2.557 64.873 62.300 0.027 0.000 1.027 137 V CB -1.395 30.446 31.823 0.029 0.000 0.646 137 V HN 0.653 nan 8.190 nan 0.000 0.447 138 T N -1.123 113.462 114.554 0.051 0.000 2.708 138 T HA -0.233 4.117 4.350 0.000 0.000 0.266 138 T C 1.973 176.721 174.700 0.079 0.000 1.037 138 T CA 1.866 64.002 62.100 0.061 0.000 1.146 138 T CB -0.644 68.263 68.868 0.066 0.000 0.865 138 T HN 0.524 nan 8.240 nan 0.000 0.435 139 C N 1.775 121.137 119.300 0.104 0.000 2.403 139 C HA -0.037 4.423 4.460 0.000 0.000 0.277 139 C C 3.246 178.219 174.990 -0.029 0.000 1.248 139 C CA 0.440 59.523 59.018 0.109 0.000 1.762 139 C CB -1.551 26.253 27.740 0.106 0.000 2.014 139 C HN 0.673 nan 8.230 nan 0.000 0.486 140 A N -0.009 122.798 122.820 -0.023 0.000 1.877 140 A HA -0.105 4.215 4.320 0.000 0.000 0.216 140 A C 1.945 179.512 177.584 -0.029 0.000 1.186 140 A CA 1.496 53.506 52.037 -0.045 0.000 0.620 140 A CB -0.639 18.346 19.000 -0.024 0.000 0.822 140 A HN 0.430 nan 8.150 nan 0.000 0.443 141 L N -0.467 120.757 121.223 0.003 0.000 2.127 141 L HA -0.143 4.197 4.340 0.000 0.000 0.211 141 L C 2.434 179.310 176.870 0.011 0.000 1.089 141 L CA 1.413 56.262 54.840 0.015 0.000 0.757 141 L CB -0.657 41.420 42.059 0.030 0.000 0.899 141 L HN 0.385 nan 8.230 nan 0.000 0.434 142 L N -1.640 119.593 121.223 0.017 0.000 2.102 142 L HA -0.162 4.178 4.340 0.000 0.000 0.202 142 L C 3.075 179.924 176.870 -0.034 0.000 1.076 142 L CA 1.085 55.941 54.840 0.026 0.000 0.761 142 L CB -0.618 41.547 42.059 0.175 0.000 0.921 142 L HN 0.185 nan 8.230 nan 0.000 0.444 143 R N 0.677 121.097 120.500 -0.134 0.000 2.103 143 R HA -0.152 4.188 4.340 0.000 0.000 0.242 143 R C 2.169 178.412 176.300 -0.096 0.000 1.142 143 R CA 1.834 57.810 56.100 -0.207 0.000 0.960 143 R CB -2.306 27.810 30.300 -0.307 0.000 0.858 143 R HN 0.546 nan 8.270 nan 0.000 0.439 144 G N 0.530 109.294 108.800 -0.061 0.000 2.446 144 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 144 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 144 G C 1.494 176.408 174.900 0.024 0.000 1.168 144 G CA 0.849 45.939 45.100 -0.016 0.000 0.771 144 G HN 0.373 nan 8.290 nan 0.000 0.551 145 L N 0.962 122.202 121.223 0.029 0.000 2.191 145 L HA 0.062 4.402 4.340 0.000 0.000 0.212 145 L C 2.840 179.795 176.870 0.140 0.000 1.103 145 L CA 1.429 56.338 54.840 0.115 0.000 0.769 145 L CB -0.854 41.250 42.059 0.075 0.000 0.908 145 L HN 0.239 nan 8.230 nan 0.000 0.438 146 S N -0.709 114.984 115.700 -0.011 0.000 2.446 146 S HA -0.054 4.416 4.470 0.000 0.000 0.225 146 S C 1.914 176.556 174.600 0.071 0.000 1.016 146 S CA 0.338 58.534 58.200 -0.006 0.000 0.943 146 S CB 0.123 63.286 63.200 -0.062 0.000 0.786 146 S HN 0.535 nan 8.310 nan 0.000 0.508 147 R N 0.841 121.371 120.500 0.049 0.000 2.173 147 R HA 0.259 4.599 4.340 0.000 0.000 0.208 147 R C 0.494 176.838 176.300 0.073 0.000 1.035 147 R CA 0.441 56.569 56.100 0.048 0.000 1.004 147 R CB 0.060 30.370 30.300 0.016 0.000 0.917 147 R HN 0.280 nan 8.270 nan 0.000 0.462 148 E N 1.346 121.608 120.200 0.103 0.000 2.343 148 E HA 0.332 4.682 4.350 0.000 0.000 0.288 148 E C -2.829 173.852 176.600 0.135 0.000 0.907 148 E CA -2.340 54.117 56.400 0.095 0.000 0.792 148 E CB 2.347 32.081 29.700 0.056 0.000 1.275 148 E HN -0.081 nan 8.360 nan 0.000 0.402 149 P HA 0.166 nan 4.420 nan 0.000 0.278 149 P C -0.949 176.379 177.300 0.047 0.000 1.238 149 P CA -0.659 62.490 63.100 0.082 0.000 0.794 149 P CB 0.540 32.194 31.700 -0.076 0.000 0.955 150 L N 2.402 123.659 121.223 0.058 0.000 2.265 150 L HA 0.492 4.832 4.340 0.000 0.000 0.288 150 L C 1.545 178.415 176.870 0.001 0.000 1.058 150 L CA 0.118 54.980 54.840 0.036 0.000 0.809 150 L CB 0.452 42.546 42.059 0.057 0.000 1.179 150 L HN 0.406 nan 8.230 nan 0.000 0.429 151 R N 2.844 123.340 120.500 -0.006 0.000 2.189 151 R HA 0.154 4.494 4.340 0.000 0.000 0.218 151 R C 0.579 176.869 176.300 -0.017 0.000 1.074 151 R CA 1.593 57.681 56.100 -0.018 0.000 0.991 151 R CB -1.323 28.967 30.300 -0.016 0.000 0.883 151 R HN 0.740 nan 8.270 nan 0.000 0.457 152 T N -1.266 113.283 114.554 -0.009 0.000 2.993 152 T HA 0.593 4.943 4.350 0.000 0.000 0.312 152 T C -0.336 174.362 174.700 -0.003 0.000 1.115 152 T CA -0.158 61.935 62.100 -0.011 0.000 1.027 152 T CB 1.690 70.547 68.868 -0.019 0.000 1.116 152 T HN 1.313 nan 8.240 nan 0.000 0.464 153 G N 2.052 110.851 108.800 -0.001 0.000 3.434 153 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 153 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 153 G C 0.018 174.929 174.900 0.018 0.000 1.099 153 G CA -0.900 44.206 45.100 0.010 0.000 0.931 153 G HN 0.622 nan 8.290 nan 0.000 0.520 154 R N 0.013 120.524 120.500 0.018 0.000 2.308 154 R HA 0.252 4.592 4.340 0.000 0.000 0.202 154 R C 0.847 177.155 176.300 0.013 0.000 0.898 154 R CA 0.740 56.846 56.100 0.010 0.000 1.046 154 R CB 0.736 31.027 30.300 -0.015 0.000 1.026 154 R HN 0.695 nan 8.270 nan 0.000 0.512 155 I N 1.856 122.438 120.570 0.019 0.000 2.478 155 I HA 0.415 4.585 4.170 0.000 0.000 0.287 155 I C -0.231 175.901 176.117 0.025 0.000 1.042 155 I CA -0.984 60.327 61.300 0.019 0.000 1.067 155 I CB 1.937 39.941 38.000 0.008 0.000 1.233 155 I HN -0.043 nan 8.210 nan 0.000 0.431 156 L N 4.445 125.684 121.223 0.027 0.000 2.296 156 L HA 0.548 4.888 4.340 0.000 0.000 0.286 156 L C 0.306 177.188 176.870 0.020 0.000 1.023 156 L CA -0.376 54.479 54.840 0.025 0.000 0.812 156 L CB 1.485 43.564 42.059 0.033 0.000 1.223 156 L HN 0.761 nan 8.230 nan 0.000 0.421 157 N N 3.498 122.205 118.700 0.011 0.000 2.621 157 N HA 0.272 5.012 4.740 0.000 0.000 0.237 157 N C -1.188 174.325 175.510 0.005 0.000 0.997 157 N CA -0.289 52.764 53.050 0.005 0.000 0.918 157 N CB 1.877 40.360 38.487 -0.008 0.000 1.122 157 N HN 0.409 nan 8.380 nan 0.000 0.510 158 V N 3.159 123.082 119.914 0.016 0.000 2.472 158 V HA 0.539 4.659 4.120 0.000 0.000 0.290 158 V C -0.832 175.275 176.094 0.022 0.000 1.037 158 V CA -0.567 61.744 62.300 0.020 0.000 0.908 158 V CB 1.418 33.259 31.823 0.029 0.000 0.985 158 V HN 0.581 nan 8.190 nan 0.000 0.454 159 N N 4.019 122.730 118.700 0.019 0.000 2.284 159 N HA 0.623 5.363 4.740 0.000 0.000 0.300 159 N C -1.375 174.157 175.510 0.037 0.000 1.047 159 N CA -0.286 52.779 53.050 0.026 0.000 0.821 159 N CB 2.246 40.737 38.487 0.007 0.000 1.337 159 N HN 0.627 nan 8.380 nan 0.000 0.482 160 V N 2.796 122.736 119.914 0.043 0.000 2.495 160 V HA 0.454 4.574 4.120 0.000 0.000 0.298 160 V C -2.216 173.899 176.094 0.035 0.000 1.031 160 V CA -1.868 60.456 62.300 0.040 0.000 0.871 160 V CB 1.927 33.776 31.823 0.044 0.000 0.988 160 V HN 0.525 nan 8.190 nan 0.000 0.432 161 P HA 0.180 nan 4.420 nan 0.000 0.274 161 P C -0.630 176.671 177.300 0.002 0.000 1.231 161 P CA -0.283 62.828 63.100 0.017 0.000 0.790 161 P CB 0.551 32.254 31.700 0.004 0.000 0.951 162 D N 2.106 122.513 120.400 0.011 0.000 2.619 162 D HA 0.274 4.914 4.640 0.000 0.000 0.224 162 D C -0.859 175.479 176.300 0.063 0.000 1.133 162 D CA 0.353 54.374 54.000 0.036 0.000 1.017 162 D CB -1.044 39.749 40.800 -0.011 0.000 1.077 162 D HN 0.189 nan 8.370 nan 0.000 0.503 163 L N 2.218 123.377 121.223 -0.107 0.000 2.434 163 L HA 0.497 4.837 4.340 0.000 0.000 0.260 163 L C -2.257 174.219 176.870 -0.657 0.000 0.983 163 L CA -2.215 52.410 54.840 -0.358 0.000 0.820 163 L CB 2.749 44.694 42.059 -0.190 0.000 1.361 163 L HN 0.015 nan 8.230 nan 0.000 0.410 164 P HA -0.014 nan 4.420 nan 0.000 0.268 164 P C 0.701 177.847 177.300 -0.258 0.000 1.205 164 P CA -0.292 62.481 63.100 -0.545 0.000 0.771 164 P CB 1.042 32.526 31.700 -0.359 0.000 0.858 165 L N 4.311 125.442 121.223 -0.154 0.000 2.064 165 L HA -0.290 4.050 4.340 0.000 0.000 0.216 165 L C 2.430 179.240 176.870 -0.100 0.000 1.077 165 L CA 2.690 57.471 54.840 -0.099 0.000 0.766 165 L CB -1.550 40.476 42.059 -0.054 0.000 0.890 165 L HN 0.512 nan 8.230 nan 0.000 0.435 166 A N -1.723 121.039 122.820 -0.097 0.000 2.076 166 A HA -0.252 4.068 4.320 0.000 0.000 0.220 166 A C 2.091 179.615 177.584 -0.100 0.000 1.160 166 A CA 1.939 53.925 52.037 -0.085 0.000 0.653 166 A CB -0.452 18.506 19.000 -0.070 0.000 0.801 166 A HN 0.718 nan 8.150 nan 0.000 0.455 167 Q N -1.005 118.720 119.800 -0.125 0.000 2.282 167 Q HA 0.227 4.568 4.340 0.000 0.000 0.206 167 Q C 0.264 176.175 176.000 -0.149 0.000 0.878 167 Q CA -0.032 55.694 55.803 -0.128 0.000 0.944 167 Q CB 0.748 29.409 28.738 -0.128 0.000 1.100 167 Q HN 0.429 nan 8.270 nan 0.000 0.509 168 V N 0.984 120.806 119.914 -0.152 0.000 2.455 168 V HA 0.057 4.177 4.120 0.000 0.000 0.273 168 V C 0.657 176.604 176.094 -0.245 0.000 1.045 168 V CA 0.033 62.226 62.300 -0.178 0.000 0.976 168 V CB 0.999 32.746 31.823 -0.127 0.000 0.993 168 V HN 0.189 nan 8.190 nan 0.000 0.475 169 K N 4.993 125.142 120.400 -0.418 0.000 2.288 169 K HA 0.312 4.632 4.320 0.000 0.000 0.201 169 K C 0.889 177.169 176.600 -0.532 0.000 1.048 169 K CA 0.928 56.887 56.287 -0.547 0.000 0.956 169 K CB 0.062 32.098 32.500 -0.774 0.000 0.746 169 K HN 1.021 nan 8.250 nan 0.000 0.461 170 G N 0.245 108.748 108.800 -0.494 0.000 2.336 170 G HA2 0.239 4.199 3.960 0.000 0.000 0.286 170 G HA3 0.239 4.199 3.960 0.000 0.000 0.286 170 G C -1.722 173.245 174.900 0.111 0.000 1.269 170 G CA -0.328 44.716 45.100 -0.093 0.000 0.873 170 G HN 0.068 nan 8.290 nan 0.000 0.494 171 I N -1.688 119.019 120.570 0.228 0.000 3.108 171 I HA 1.028 5.198 4.170 0.000 0.000 0.312 171 I C -0.640 175.588 176.117 0.186 0.000 1.095 171 I CA -0.981 60.450 61.300 0.218 0.000 1.000 171 I CB 1.869 39.928 38.000 0.099 0.000 1.229 171 I HN 1.206 nan 8.210 nan 0.000 0.454 172 R N 1.927 122.481 120.500 0.090 0.000 2.535 172 R HA 0.687 5.027 4.340 0.000 0.000 0.274 172 R C -2.202 174.088 176.300 -0.017 0.000 1.090 172 R CA -0.497 55.595 56.100 -0.013 0.000 0.930 172 R CB 2.278 32.497 30.300 -0.134 0.000 1.223 172 R HN 0.881 nan 8.270 nan 0.000 0.441 173 V N 3.936 123.833 119.914 -0.028 0.000 2.432 173 V HA 0.422 4.542 4.120 0.000 0.000 0.275 173 V C 0.464 176.538 176.094 -0.034 0.000 1.043 173 V CA -0.171 62.116 62.300 -0.021 0.000 0.925 173 V CB 1.211 33.026 31.823 -0.014 0.000 0.985 173 V HN 0.961 nan 8.190 nan 0.000 0.466 174 T N 2.842 117.377 114.554 -0.031 0.000 2.858 174 T HA 0.757 5.107 4.350 0.000 0.000 0.285 174 T C -0.567 174.112 174.700 -0.035 0.000 1.052 174 T CA -0.987 61.089 62.100 -0.040 0.000 1.009 174 T CB 2.320 71.158 68.868 -0.050 0.000 1.241 174 T HN 0.649 nan 8.240 nan 0.000 0.542 175 R N -0.688 119.788 120.500 -0.039 0.000 2.750 175 R HA 0.645 4.985 4.340 0.000 0.000 0.281 175 R C -1.049 175.222 176.300 -0.049 0.000 0.972 175 R CA -0.799 55.282 56.100 -0.031 0.000 0.912 175 R CB 1.470 31.757 30.300 -0.022 0.000 1.187 175 R HN 0.885 nan 8.270 nan 0.000 0.464 176 C N 2.783 122.055 119.300 -0.047 0.000 2.637 176 C HA 0.408 4.868 4.460 0.000 0.000 0.418 176 C C 1.329 176.302 174.990 -0.029 0.000 1.319 176 C CA -0.246 58.727 59.018 -0.075 0.000 1.949 176 C CB 0.116 27.822 27.740 -0.057 0.000 2.639 176 C HN 0.879 nan 8.230 nan 0.000 0.594 177 G N 2.238 111.024 108.800 -0.022 0.000 2.563 177 G HA2 0.606 4.566 3.960 0.000 0.000 0.283 177 G HA3 0.606 4.566 3.960 0.000 0.000 0.283 177 G C -0.435 174.606 174.900 0.235 0.000 1.309 177 G CA -0.051 45.162 45.100 0.190 0.000 1.022 177 G HN 1.052 nan 8.290 nan 0.000 0.501 178 S N -1.545 114.302 115.700 0.245 0.000 2.541 178 S HA 0.686 5.156 4.470 0.000 0.000 0.271 178 S C -0.664 174.020 174.600 0.140 0.000 1.133 178 S CA -1.019 57.293 58.200 0.187 0.000 0.876 178 S CB 2.276 65.552 63.200 0.127 0.000 1.105 178 S HN 0.723 nan 8.310 nan 0.000 0.470 179 R N 0.805 121.380 120.500 0.125 0.000 2.674 179 R HA 0.512 4.852 4.340 0.000 0.000 0.266 179 R C -0.162 176.135 176.300 -0.005 0.000 1.016 179 R CA -0.966 55.159 56.100 0.040 0.000 1.062 179 R CB 0.431 30.779 30.300 0.080 0.000 1.142 179 R HN 0.680 nan 8.270 nan 0.000 0.517 180 H N 1.177 120.287 119.070 0.067 0.000 2.852 180 H HA 0.041 4.597 4.556 0.000 0.000 0.362 180 H C -1.904 173.425 175.328 0.001 0.000 1.122 180 H CA -1.272 54.757 56.048 -0.032 0.000 1.419 180 H CB 0.009 29.723 29.762 -0.081 0.000 1.401 180 H HN 0.224 nan 8.280 nan 0.000 0.609 181 P HA 0.016 nan 4.420 nan 0.000 0.261 181 P C -0.573 176.768 177.300 0.068 0.000 1.183 181 P CA 0.056 63.200 63.100 0.074 0.000 0.761 181 P CB 0.204 31.929 31.700 0.042 0.000 0.785 182 A N 3.552 126.411 122.820 0.066 0.000 2.462 182 A HA 0.286 4.606 4.320 0.000 0.000 0.243 182 A C 0.657 178.259 177.584 0.030 0.000 1.076 182 A CA 0.211 52.276 52.037 0.047 0.000 0.773 182 A CB -0.110 18.914 19.000 0.040 0.000 1.010 182 A HN 0.675 nan 8.150 nan 0.000 0.493 183 D N -0.965 119.448 120.400 0.022 0.000 2.480 183 D HA 0.268 4.908 4.640 0.000 0.000 0.276 183 D C 0.391 176.702 176.300 0.018 0.000 1.294 183 D CA 0.386 54.394 54.000 0.014 0.000 0.829 183 D CB -0.507 40.297 40.800 0.006 0.000 1.242 183 D HN 0.654 nan 8.370 nan 0.000 0.513 184 K N 0.744 121.159 120.400 0.026 0.000 2.276 184 K HA 0.679 4.999 4.320 0.000 0.000 0.283 184 K C -0.342 176.294 176.600 0.059 0.000 1.044 184 K CA -0.464 55.845 56.287 0.036 0.000 0.944 184 K CB 1.290 33.809 32.500 0.031 0.000 1.012 184 K HN 0.125 nan 8.250 nan 0.000 0.472 185 V N 2.712 122.674 119.914 0.080 0.000 2.443 185 V HA 0.324 4.444 4.120 0.000 0.000 0.293 185 V C -0.558 175.639 176.094 0.170 0.000 1.021 185 V CA -0.868 61.513 62.300 0.135 0.000 0.848 185 V CB 1.643 33.546 31.823 0.133 0.000 0.998 185 V HN 0.691 nan 8.190 nan 0.000 0.424 186 I N 7.072 127.766 120.570 0.206 0.000 2.291 186 I HA 0.326 4.496 4.170 0.000 0.000 0.292 186 I C -1.865 174.397 176.117 0.241 0.000 1.064 186 I CA -2.158 59.254 61.300 0.187 0.000 1.269 186 I CB 0.603 38.684 38.000 0.135 0.000 1.418 186 I HN 0.595 nan 8.210 nan 0.000 0.485 187 P HA 0.327 nan 4.420 nan 0.000 0.275 187 P C -0.783 176.551 177.300 0.057 0.000 1.228 187 P CA -0.357 62.757 63.100 0.023 0.000 0.786 187 P CB 1.163 32.861 31.700 -0.003 0.000 0.927 188 Q N 0.826 120.640 119.800 0.023 0.000 2.352 188 Q HA 0.268 4.608 4.340 0.000 0.000 0.270 188 Q C -1.355 174.646 176.000 0.001 0.000 1.006 188 Q CA -0.519 55.337 55.803 0.089 0.000 0.880 188 Q CB 2.183 31.119 28.738 0.329 0.000 1.392 188 Q HN 0.411 nan 8.270 nan 0.000 0.401 189 E N 1.876 122.074 120.200 -0.003 0.000 2.195 189 E HA 0.262 4.613 4.350 0.000 0.000 0.271 189 E C -1.111 175.480 176.600 -0.016 0.000 0.923 189 E CA -0.938 55.440 56.400 -0.038 0.000 0.790 189 E CB 1.401 31.078 29.700 -0.037 0.000 1.155 189 E HN 0.587 nan 8.360 nan 0.000 0.402 190 D N 1.748 122.129 120.400 -0.032 0.000 2.358 190 D HA 0.070 4.710 4.640 0.000 0.000 0.244 190 D C -1.816 174.476 176.300 -0.012 0.000 1.163 190 D CA -2.168 51.822 54.000 -0.018 0.000 0.945 190 D CB 0.396 41.178 40.800 -0.030 0.000 1.152 190 D HN 0.041 nan 8.370 nan 0.000 0.451 191 P HA -0.102 nan 4.420 nan 0.000 0.224 191 P C 0.660 177.956 177.300 -0.007 0.000 1.142 191 P CA 1.041 64.139 63.100 -0.004 0.000 0.778 191 P CB 0.166 31.865 31.700 -0.002 0.000 0.764 192 R N -2.476 118.018 120.500 -0.011 0.000 2.397 192 R HA 0.374 4.714 4.340 0.000 0.000 0.241 192 R C 1.500 177.793 176.300 -0.013 0.000 0.914 192 R CA 0.759 56.852 56.100 -0.011 0.000 1.071 192 R CB -0.076 30.218 30.300 -0.011 0.000 1.116 192 R HN 0.180 nan 8.270 nan 0.000 0.524 193 G N -0.300 108.490 108.800 -0.017 0.000 2.284 193 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 193 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 193 G C -0.256 174.627 174.900 -0.029 0.000 1.009 193 G CA -0.394 44.694 45.100 -0.019 0.000 0.625 193 G HN 0.283 nan 8.290 nan 0.000 0.501 194 N N 1.525 120.204 118.700 -0.034 0.000 2.479 194 N HA 0.330 5.070 4.740 0.000 0.000 0.257 194 N C -0.278 175.179 175.510 -0.089 0.000 1.232 194 N CA 0.841 53.863 53.050 -0.048 0.000 0.920 194 N CB 0.622 39.085 38.487 -0.040 0.000 1.105 194 N HN 0.227 nan 8.380 nan 0.000 0.444 195 T N 2.356 116.831 114.554 -0.133 0.000 2.767 195 T HA 0.391 4.741 4.350 0.000 0.000 0.288 195 T C 0.227 174.659 174.700 -0.446 0.000 0.963 195 T CA -0.511 61.419 62.100 -0.282 0.000 1.019 195 T CB 0.610 69.290 68.868 -0.312 0.000 0.923 195 T HN 0.134 nan 8.240 nan 0.000 0.468 196 L N 2.966 123.909 121.223 -0.467 0.000 2.332 196 L HA 0.617 4.958 4.340 0.000 0.000 0.269 196 L C -0.874 175.603 176.870 -0.655 0.000 1.016 196 L CA -0.937 53.627 54.840 -0.460 0.000 0.809 196 L CB 0.787 42.674 42.059 -0.288 0.000 1.280 196 L HN 0.607 nan 8.230 nan 0.000 0.447 197 Y N -0.631 119.589 120.300 -0.133 0.000 2.406 197 Y HA 0.393 4.943 4.550 0.000 0.000 0.340 197 Y C -0.620 175.201 175.900 -0.133 0.000 0.975 197 Y CA -0.680 57.389 58.100 -0.053 0.000 1.056 197 Y CB 1.729 40.168 38.460 -0.035 0.000 1.210 197 Y HN 0.379 nan 8.280 nan 0.000 0.448 198 W N 3.119 124.488 121.300 0.115 0.000 2.417 198 W HA 0.249 4.909 4.660 0.000 0.000 0.317 198 W C 1.027 177.582 176.519 0.061 0.000 1.121 198 W CA -0.567 56.817 57.345 0.064 0.000 1.208 198 W CB 1.509 30.985 29.460 0.026 0.000 1.253 198 W HN 0.462 nan 8.180 nan 0.000 0.533 199 I N 2.643 123.358 120.570 0.242 0.000 2.252 199 I HA -0.090 4.080 4.170 0.000 0.000 0.245 199 I C 1.675 177.870 176.117 0.130 0.000 1.102 199 I CA 1.663 63.044 61.300 0.135 0.000 1.385 199 I CB -1.311 36.722 38.000 0.055 0.000 1.064 199 I HN 0.838 nan 8.210 nan 0.000 0.414 200 G N 1.300 110.197 108.800 0.161 0.000 2.682 200 G HA2 -0.218 3.742 3.960 0.000 0.000 0.256 200 G HA3 -0.218 3.742 3.960 0.000 0.000 0.256 200 G C -2.201 172.723 174.900 0.041 0.000 1.333 200 G CA -0.120 45.030 45.100 0.084 0.000 0.904 200 G HN 0.498 nan 8.290 nan 0.000 0.569 201 P HA 0.410 nan 4.420 nan 0.000 0.285 201 P C -1.987 175.326 177.300 0.023 0.000 1.259 201 P CA -1.195 61.915 63.100 0.018 0.000 0.794 201 P CB 0.630 32.336 31.700 0.008 0.000 0.940 202 P HA 0.044 nan 4.420 nan 0.000 0.270 202 P C 0.591 177.921 177.300 0.050 0.000 1.221 202 P CA 0.167 63.292 63.100 0.043 0.000 0.788 202 P CB 0.286 32.024 31.700 0.063 0.000 0.904 203 G N 0.833 109.674 108.800 0.069 0.000 2.636 203 G HA2 0.053 4.013 3.960 0.000 0.000 0.246 203 G HA3 0.053 4.013 3.960 0.000 0.000 0.246 203 G C -0.156 174.795 174.900 0.085 0.000 1.216 203 G CA -0.446 44.705 45.100 0.086 0.000 0.854 203 G HN 0.478 nan 8.290 nan 0.000 0.572 204 D N 0.042 120.517 120.400 0.124 0.000 2.400 204 D HA 0.063 4.703 4.640 0.000 0.000 0.238 204 D C 0.484 176.840 176.300 0.094 0.000 1.157 204 D CA 0.491 54.561 54.000 0.117 0.000 0.889 204 D CB 0.792 41.679 40.800 0.146 0.000 1.199 204 D HN 0.210 nan 8.370 nan 0.000 0.436 205 K N 1.443 121.816 120.400 -0.046 0.000 2.472 205 K HA -0.106 4.214 4.320 0.000 0.000 0.280 205 K C 0.234 176.795 176.600 -0.065 0.000 1.028 205 K CA 0.144 56.324 56.287 -0.178 0.000 1.045 205 K CB 0.623 32.903 32.500 -0.367 0.000 0.902 205 K HN 0.415 nan 8.250 nan 0.000 0.478 206 Y N 2.963 123.077 120.300 -0.311 0.000 2.296 206 Y HA -0.013 4.537 4.550 0.000 0.000 0.271 206 Y C 0.290 176.089 175.900 -0.167 0.000 1.102 206 Y CA 0.543 58.392 58.100 -0.418 0.000 1.147 206 Y CB -0.177 37.869 38.460 -0.691 0.000 1.070 206 Y HN 0.680 nan 8.280 nan 0.000 0.495 207 D N 1.380 121.526 120.400 -0.423 0.000 2.479 207 D HA 0.438 5.079 4.640 0.000 0.000 0.218 207 D C -0.577 175.677 176.300 -0.077 0.000 1.131 207 D CA 0.037 53.829 54.000 -0.347 0.000 0.916 207 D CB 0.580 41.121 40.800 -0.431 0.000 1.022 207 D HN 0.391 nan 8.370 nan 0.000 0.515 208 A N 3.482 126.270 122.820 -0.054 0.000 2.793 208 A HA 0.593 4.913 4.320 0.000 0.000 0.301 208 A C 0.921 178.521 177.584 0.027 0.000 1.172 208 A CA -0.357 51.710 52.037 0.049 0.000 0.973 208 A CB 0.102 19.075 19.000 -0.046 0.000 1.164 208 A HN 0.599 nan 8.150 nan 0.000 0.542 209 G N 0.309 109.103 108.800 -0.011 0.000 2.683 209 G HA2 0.382 4.342 3.960 0.000 0.000 0.260 209 G HA3 0.382 4.342 3.960 0.000 0.000 0.260 209 G C -0.725 174.172 174.900 -0.005 0.000 1.238 209 G CA -0.737 44.353 45.100 -0.017 0.000 0.934 209 G HN 0.135 nan 8.290 nan 0.000 0.534 210 P HA -0.190 nan 4.420 nan 0.000 0.222 210 P C 0.926 178.204 177.300 -0.037 0.000 1.157 210 P CA 1.719 64.802 63.100 -0.028 0.000 0.905 210 P CB 0.072 31.752 31.700 -0.032 0.000 0.792 211 D N -1.116 119.265 120.400 -0.033 0.000 2.363 211 D HA -0.030 4.610 4.640 0.000 0.000 0.220 211 D C 1.102 177.383 176.300 -0.033 0.000 0.994 211 D CA 0.757 54.734 54.000 -0.038 0.000 0.890 211 D CB -0.436 40.343 40.800 -0.034 0.000 0.906 211 D HN 0.346 nan 8.370 nan 0.000 0.530 212 T N -0.158 114.389 114.554 -0.012 0.000 2.922 212 T HA 0.117 4.467 4.350 0.000 0.000 0.285 212 T C 1.170 175.857 174.700 -0.020 0.000 1.005 212 T CA -0.761 61.340 62.100 0.001 0.000 1.061 212 T CB 2.059 70.977 68.868 0.082 0.000 1.007 212 T HN -0.173 nan 8.240 nan 0.000 0.502 213 D N 1.763 122.108 120.400 -0.091 0.000 2.149 213 D HA -0.169 4.471 4.640 0.000 0.000 0.198 213 D C 1.603 177.833 176.300 -0.117 0.000 0.990 213 D CA 1.358 55.273 54.000 -0.141 0.000 0.839 213 D CB -0.738 39.931 40.800 -0.217 0.000 0.948 213 D HN 0.645 nan 8.370 nan 0.000 0.460 214 F N 1.586 121.541 119.950 0.008 0.000 2.095 214 F HA -0.101 4.426 4.527 0.000 0.000 0.298 214 F C 2.958 178.766 175.800 0.015 0.000 1.104 214 F CA 1.289 59.298 58.000 0.015 0.000 1.232 214 F CB -0.446 38.560 39.000 0.011 0.000 0.987 214 F HN 0.059 nan 8.300 nan 0.000 0.475 215 A N 0.147 123.085 122.820 0.197 0.000 1.902 215 A HA -0.145 4.175 4.320 0.000 0.000 0.217 215 A C 2.367 179.995 177.584 0.075 0.000 1.181 215 A CA 1.799 53.899 52.037 0.104 0.000 0.623 215 A CB -1.340 17.690 19.000 0.049 0.000 0.818 215 A HN 0.343 nan 8.150 nan 0.000 0.443 216 A N -0.523 122.323 122.820 0.043 0.000 1.865 216 A HA -0.080 4.240 4.320 0.000 0.000 0.217 216 A C 2.254 179.922 177.584 0.140 0.000 1.191 216 A CA 2.128 54.188 52.037 0.039 0.000 0.623 216 A CB -1.077 17.924 19.000 0.002 0.000 0.826 216 A HN 0.473 nan 8.150 nan 0.000 0.444 217 V N 0.422 120.404 119.914 0.114 0.000 2.358 217 V HA -0.207 3.913 4.120 0.000 0.000 0.246 217 V C 2.154 178.322 176.094 0.123 0.000 1.047 217 V CA 2.091 64.461 62.300 0.117 0.000 1.035 217 V CB -0.883 30.997 31.823 0.095 0.000 0.658 217 V HN 0.475 nan 8.190 nan 0.000 0.452 218 D N -0.114 120.365 120.400 0.131 0.000 2.158 218 D HA -0.201 4.440 4.640 0.000 0.000 0.197 218 D C 2.205 178.570 176.300 0.108 0.000 0.995 218 D CA 1.415 55.482 54.000 0.110 0.000 0.846 218 D CB -0.009 40.854 40.800 0.105 0.000 0.941 218 D HN 0.443 nan 8.370 nan 0.000 0.456 219 E N -0.845 119.443 120.200 0.147 0.000 2.216 219 E HA 0.093 4.443 4.350 0.000 0.000 0.192 219 E C 1.099 177.820 176.600 0.201 0.000 0.988 219 E CA 0.920 57.440 56.400 0.199 0.000 0.834 219 E CB 0.178 30.041 29.700 0.272 0.000 0.772 219 E HN 0.279 nan 8.360 nan 0.000 0.479 220 G N -1.011 107.898 108.800 0.181 0.000 2.155 220 G HA2 -0.205 3.755 3.960 0.000 0.000 0.135 220 G HA3 -0.205 3.755 3.960 0.000 0.000 0.135 220 G C -0.587 174.263 174.900 -0.083 0.000 1.023 220 G CA -0.287 44.826 45.100 0.022 0.000 0.688 220 G HN 0.153 nan 8.290 nan 0.000 0.499 221 Y N -0.524 119.777 120.300 0.001 0.000 2.446 221 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 221 Y C 1.085 176.984 175.900 -0.001 0.000 1.055 221 Y CA -1.280 56.819 58.100 -0.002 0.000 1.101 221 Y CB 1.912 40.371 38.460 -0.000 0.000 1.221 221 Y HN 0.054 nan 8.280 nan 0.000 0.460 222 V N 2.234 122.228 119.914 0.133 0.000 2.694 222 V HA -0.022 4.098 4.120 0.000 0.000 0.306 222 V C 0.246 176.405 176.094 0.109 0.000 1.054 222 V CA 0.240 62.596 62.300 0.093 0.000 1.161 222 V CB 0.964 32.825 31.823 0.062 0.000 0.916 222 V HN 0.759 nan 8.190 nan 0.000 0.490 223 S N 4.798 120.537 115.700 0.064 0.000 2.456 223 S HA 0.580 5.050 4.470 0.000 0.000 0.316 223 S C -0.828 173.781 174.600 0.014 0.000 1.089 223 S CA -0.626 57.593 58.200 0.031 0.000 1.101 223 S CB 1.245 64.447 63.200 0.003 0.000 0.995 223 S HN 0.476 nan 8.310 nan 0.000 0.468 224 V N 5.672 125.593 119.914 0.011 0.000 2.334 224 V HA 0.442 4.562 4.120 0.000 0.000 0.281 224 V C -0.046 176.045 176.094 -0.005 0.000 1.016 224 V CA -0.521 61.783 62.300 0.008 0.000 0.832 224 V CB 1.445 33.279 31.823 0.018 0.000 0.999 224 V HN 0.954 nan 8.190 nan 0.000 0.439 225 T N 8.037 122.586 114.554 -0.010 0.000 2.770 225 T HA 0.432 4.783 4.350 0.000 0.000 0.283 225 T C -2.702 172.000 174.700 0.003 0.000 0.988 225 T CA -1.360 60.733 62.100 -0.011 0.000 0.957 225 T CB 1.822 70.673 68.868 -0.029 0.000 0.930 225 T HN 0.420 nan 8.240 nan 0.000 0.443 226 P HA 0.366 nan 4.420 nan 0.000 0.282 226 P C -0.886 176.442 177.300 0.046 0.000 1.262 226 P CA -0.404 62.710 63.100 0.023 0.000 0.773 226 P CB 0.673 32.382 31.700 0.015 0.000 0.879 227 L N 4.436 125.691 121.223 0.053 0.000 2.334 227 L HA 0.527 4.867 4.340 0.000 0.000 0.273 227 L C 1.110 178.059 176.870 0.132 0.000 1.013 227 L CA -0.890 53.997 54.840 0.078 0.000 0.816 227 L CB 1.526 43.595 42.059 0.017 0.000 1.278 227 L HN 0.579 nan 8.230 nan 0.000 0.431 228 H N 0.622 119.683 119.070 -0.014 0.000 3.379 228 H HA 0.517 5.073 4.556 0.000 0.000 0.298 228 H C -0.680 174.639 175.328 -0.014 0.000 1.672 228 H CA -0.733 55.307 56.048 -0.013 0.000 1.446 228 H CB 2.218 31.981 29.762 0.001 0.000 1.710 228 H HN 0.269 nan 8.280 nan 0.000 0.791 229 V N 0.022 119.799 119.914 -0.229 0.000 3.440 229 V HA 0.080 4.200 4.120 0.000 0.000 0.301 229 V C -0.758 175.257 176.094 -0.132 0.000 1.555 229 V CA 0.376 62.574 62.300 -0.170 0.000 1.095 229 V CB 0.223 32.012 31.823 -0.057 0.000 0.936 229 V HN 0.778 nan 8.190 nan 0.000 0.452 230 D N 0.945 121.271 120.400 -0.123 0.000 2.467 230 D HA 0.199 4.839 4.640 0.000 0.000 0.220 230 D C 0.849 177.117 176.300 -0.053 0.000 1.103 230 D CA -0.386 53.643 54.000 0.048 0.000 0.886 230 D CB 1.148 42.130 40.800 0.303 0.000 1.025 230 D HN 0.061 nan 8.370 nan 0.000 0.514 231 L N 2.822 123.989 121.223 -0.093 0.000 2.610 231 L HA 0.073 4.413 4.340 0.000 0.000 0.232 231 L C 0.748 177.559 176.870 -0.098 0.000 1.149 231 L CA 0.544 55.322 54.840 -0.102 0.000 0.872 231 L CB -1.573 40.427 42.059 -0.097 0.000 0.992 231 L HN 0.374 nan 8.230 nan 0.000 0.447 232 T N 1.127 115.597 114.554 -0.141 0.000 2.866 232 T HA 0.124 4.474 4.350 0.000 0.000 0.293 232 T C 0.909 175.400 174.700 -0.349 0.000 1.005 232 T CA 0.209 62.123 62.100 -0.311 0.000 1.162 232 T CB 0.632 69.139 68.868 -0.602 0.000 0.968 232 T HN 0.350 nan 8.240 nan 0.000 0.530 233 A N 4.075 126.770 122.820 -0.209 0.000 3.091 233 A HA 0.171 4.491 4.320 0.000 0.000 0.264 233 A C 1.475 179.031 177.584 -0.047 0.000 1.673 233 A CA -0.521 51.462 52.037 -0.091 0.000 1.362 233 A CB -0.596 18.380 19.000 -0.040 0.000 1.137 233 A HN 0.989 nan 8.150 nan 0.000 0.617 234 H N 1.113 120.222 119.070 0.065 0.000 2.400 234 H HA -0.188 4.368 4.556 0.000 0.000 0.295 234 H C 2.311 177.686 175.328 0.079 0.000 1.118 234 H CA 2.114 58.206 56.048 0.072 0.000 1.256 234 H CB -0.194 29.595 29.762 0.045 0.000 1.365 234 H HN 0.781 nan 8.280 nan 0.000 0.502 235 S N 0.348 116.149 115.700 0.168 0.000 2.522 235 S HA 0.152 4.622 4.470 0.000 0.000 0.227 235 S C 2.197 176.859 174.600 0.104 0.000 0.986 235 S CA 0.416 58.687 58.200 0.118 0.000 0.929 235 S CB 0.006 63.255 63.200 0.083 0.000 0.769 235 S HN 0.437 nan 8.310 nan 0.000 0.529 236 A N 0.965 123.839 122.820 0.091 0.000 2.167 236 A HA 0.067 4.387 4.320 0.000 0.000 0.214 236 A C 1.703 179.342 177.584 0.092 0.000 1.151 236 A CA 1.065 53.139 52.037 0.061 0.000 0.735 236 A CB -0.986 18.023 19.000 0.015 0.000 0.802 236 A HN 0.759 nan 8.150 nan 0.000 0.467 237 H N 0.852 119.947 119.070 0.043 0.000 2.280 237 H HA -0.196 4.360 4.556 0.000 0.000 0.294 237 H C 1.558 176.922 175.328 0.060 0.000 1.064 237 H CA 2.354 58.434 56.048 0.053 0.000 1.208 237 H CB -0.010 29.793 29.762 0.068 0.000 1.365 237 H HN 0.387 nan 8.280 nan 0.000 0.511 238 D N -0.066 120.540 120.400 0.344 0.000 2.158 238 D HA -0.161 4.479 4.640 0.000 0.000 0.197 238 D C 2.479 178.853 176.300 0.123 0.000 0.995 238 D CA 1.272 55.418 54.000 0.245 0.000 0.846 238 D CB -0.557 40.352 40.800 0.182 0.000 0.941 238 D HN 0.279 nan 8.370 nan 0.000 0.456 239 V N 0.738 120.713 119.914 0.102 0.000 2.295 239 V HA -0.209 3.911 4.120 0.000 0.000 0.246 239 V C 2.658 178.816 176.094 0.107 0.000 1.049 239 V CA 1.094 63.447 62.300 0.087 0.000 1.024 239 V CB -0.402 31.453 31.823 0.055 0.000 0.648 239 V HN 0.080 nan 8.190 nan 0.000 0.447 240 V N -0.919 119.031 119.914 0.061 0.000 2.515 240 V HA -0.217 3.903 4.120 0.000 0.000 0.250 240 V C 2.562 178.741 176.094 0.142 0.000 1.058 240 V CA 2.173 64.530 62.300 0.095 0.000 1.064 240 V CB -0.332 31.491 31.823 0.000 0.000 0.675 240 V HN 0.533 nan 8.190 nan 0.000 0.461 241 S N -0.454 115.268 115.700 0.037 0.000 2.357 241 S HA -0.172 4.298 4.470 0.000 0.000 0.221 241 S C 1.757 176.405 174.600 0.079 0.000 1.031 241 S CA 1.382 59.601 58.200 0.031 0.000 0.982 241 S CB -0.317 62.877 63.200 -0.009 0.000 0.853 241 S HN 0.630 nan 8.310 nan 0.000 0.458 242 D N 0.248 120.710 120.400 0.103 0.000 2.116 242 D HA -0.152 4.488 4.640 0.000 0.000 0.193 242 D C 1.333 177.706 176.300 0.122 0.000 0.998 242 D CA 1.033 55.093 54.000 0.100 0.000 0.836 242 D CB -0.472 40.391 40.800 0.105 0.000 0.951 242 D HN 0.556 nan 8.370 nan 0.000 0.449 243 W N 1.201 122.500 121.300 -0.002 0.000 2.315 243 W HA -0.233 4.427 4.660 0.000 0.000 0.323 243 W C 2.001 178.516 176.519 -0.006 0.000 1.233 243 W CA 1.100 58.443 57.345 -0.004 0.000 1.267 243 W CB -0.700 28.754 29.460 -0.010 0.000 1.160 243 W HN -0.083 nan 8.180 nan 0.000 0.474 244 L N 1.247 122.454 121.223 -0.027 0.000 1.978 244 L HA -0.314 4.027 4.340 0.000 0.000 0.218 244 L C 2.189 178.908 176.870 -0.252 0.000 1.075 244 L CA 2.562 57.258 54.840 -0.239 0.000 0.767 244 L CB -1.756 40.282 42.059 -0.036 0.000 0.890 244 L HN 0.043 nan 8.230 nan 0.000 0.434 245 D N -1.473 118.859 120.400 -0.112 0.000 2.104 245 D HA -0.185 4.455 4.640 0.000 0.000 0.194 245 D C 2.410 178.643 176.300 -0.111 0.000 0.994 245 D CA 1.507 55.460 54.000 -0.078 0.000 0.830 245 D CB -0.364 40.428 40.800 -0.014 0.000 0.959 245 D HN 0.284 nan 8.370 nan 0.000 0.452 246 S N -0.024 115.603 115.700 -0.121 0.000 2.365 246 S HA -0.174 4.296 4.470 0.000 0.000 0.225 246 S C 1.974 176.464 174.600 -0.184 0.000 1.039 246 S CA 2.034 60.166 58.200 -0.114 0.000 1.033 246 S CB -0.159 63.001 63.200 -0.066 0.000 0.887 246 S HN 0.216 nan 8.310 nan 0.000 0.447 247 V N -2.199 117.501 119.914 -0.357 0.000 3.650 247 V HA 0.534 4.654 4.120 0.000 0.000 0.271 247 V C 1.363 177.288 176.094 -0.281 0.000 1.281 247 V CA 0.550 62.638 62.300 -0.355 0.000 1.120 247 V CB -0.859 30.630 31.823 -0.558 0.000 0.856 247 V HN 0.727 nan 8.190 nan 0.000 0.443 248 G N 1.127 109.775 108.800 -0.253 0.000 2.225 248 G HA2 -0.158 3.802 3.960 0.000 0.000 0.264 248 G HA3 -0.158 3.802 3.960 0.000 0.000 0.264 248 G C 0.044 174.829 174.900 -0.191 0.000 1.060 248 G CA 0.493 45.486 45.100 -0.178 0.000 0.833 248 G HN 1.834 nan 8.290 nan 0.000 0.498 249 V N -1.875 117.898 119.914 -0.235 0.000 2.465 249 V HA 0.836 4.957 4.120 0.000 0.000 0.279 249 V C 1.290 177.306 176.094 -0.130 0.000 1.045 249 V CA 0.816 63.008 62.300 -0.179 0.000 0.938 249 V CB 1.218 32.931 31.823 -0.182 0.000 0.986 249 V HN 2.252 nan 8.190 nan 0.000 0.467 250 G N 3.092 111.832 108.800 -0.101 0.000 2.175 250 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 250 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 250 G C 0.353 175.209 174.900 -0.074 0.000 0.982 250 G CA 0.365 45.423 45.100 -0.071 0.000 0.641 250 G HN 1.615 nan 8.290 nan 0.000 0.527 251 T N -1.122 113.367 114.554 -0.108 0.000 2.900 251 T HA 0.576 4.926 4.350 0.000 0.000 0.303 251 T C 0.918 175.466 174.700 -0.254 0.000 1.142 251 T CA 0.172 62.201 62.100 -0.119 0.000 1.007 251 T CB 1.569 70.412 68.868 -0.041 0.000 1.156 251 T HN 0.128 nan 8.240 nan 0.000 0.490 252 Q N 1.242 120.760 119.800 -0.469 0.000 2.424 252 Q HA 0.165 4.505 4.340 0.000 0.000 0.204 252 Q C -0.421 174.998 176.000 -0.968 0.000 0.933 252 Q CA 0.531 55.779 55.803 -0.925 0.000 0.929 252 Q CB 0.543 28.411 28.738 -1.450 0.000 1.037 252 Q HN 0.607 nan 8.270 nan 0.000 0.511 253 W N 0.000 121.279 121.300 -0.034 0.000 2.388 253 W HA 0.000 4.660 4.660 0.000 0.000 0.303 253 W CA 0.000 57.326 57.345 -0.032 0.000 1.226 253 W CB 0.000 29.446 29.460 -0.024 0.000 1.126 253 W HN 0.000 nan 8.180 nan 0.000 0.535