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 3ids_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 P HA 0.592 nan 4.420 nan 0.000 0.267 2 P C -0.171 177.128 177.300 -0.001 0.000 1.209 2 P CA -0.280 62.813 63.100 -0.011 0.000 0.763 2 P CB -0.014 31.689 31.700 0.005 0.000 0.816 3 I N -0.299 120.250 120.570 -0.034 0.000 2.575 3 I HA 0.257 4.447 4.170 0.033 0.000 0.285 3 I C -0.012 176.119 176.117 0.022 0.000 1.085 3 I CA -0.380 60.911 61.300 -0.016 0.000 1.403 3 I CB 0.596 38.508 38.000 -0.147 0.000 1.409 3 I HN 0.018 nan 8.210 nan 0.000 0.557 4 K N 6.426 126.885 120.400 0.098 0.000 2.273 4 K HA 0.427 4.767 4.320 0.033 0.000 0.287 4 K C -0.886 175.764 176.600 0.084 0.000 1.089 4 K CA -0.461 55.879 56.287 0.089 0.000 0.909 4 K CB 1.477 34.027 32.500 0.084 0.000 1.123 4 K HN 0.531 nan 8.250 nan 0.000 0.473 5 V N 1.507 121.444 119.914 0.038 0.000 2.581 5 V HA 0.593 4.733 4.120 0.033 0.000 0.303 5 V C 0.463 176.531 176.094 -0.042 0.000 1.041 5 V CA -0.842 61.449 62.300 -0.015 0.000 0.907 5 V CB 2.035 33.838 31.823 -0.034 0.000 0.994 5 V HN 0.879 nan 8.190 nan 0.000 0.442 6 G N 3.716 112.402 108.800 -0.190 0.000 2.542 6 G HA2 0.748 4.728 3.960 0.033 0.000 0.311 6 G HA3 0.748 4.728 3.960 0.033 0.000 0.311 6 G C -1.174 173.622 174.900 -0.173 0.000 1.298 6 G CA -0.581 44.418 45.100 -0.168 0.000 0.973 6 G HN 0.600 nan 8.290 nan 0.000 0.487 7 I N 1.974 122.558 120.570 0.025 0.000 2.354 7 I HA 0.209 4.399 4.170 0.033 0.000 0.286 7 I C 0.073 176.310 176.117 0.200 0.000 1.007 7 I CA -0.617 60.723 61.300 0.068 0.000 1.167 7 I CB 1.579 39.639 38.000 0.099 0.000 1.320 7 I HN 0.421 nan 8.210 nan 0.000 0.458 8 N N 5.778 124.612 118.700 0.224 0.000 2.408 8 N HA 0.381 5.141 4.740 0.033 0.000 0.257 8 N C -0.053 175.622 175.510 0.275 0.000 1.064 8 N CA 0.154 53.404 53.050 0.334 0.000 0.952 8 N CB 0.832 39.584 38.487 0.441 0.000 1.093 8 N HN 0.925 nan 8.380 nan 0.000 0.490 9 G N 3.095 112.057 108.800 0.269 0.000 3.421 9 G HA2 -0.204 3.775 3.960 0.033 0.000 0.686 9 G HA3 -0.204 3.775 3.960 0.033 0.000 0.686 9 G C -0.945 174.115 174.900 0.266 0.000 1.056 9 G CA -0.764 44.481 45.100 0.241 0.000 0.891 9 G HN 0.573 nan 8.290 nan 0.000 0.514 10 F N 3.668 123.619 119.950 0.001 0.000 2.761 10 F HA 0.530 5.076 4.527 0.031 0.000 0.367 10 F C 1.238 177.001 175.800 -0.062 0.000 1.386 10 F CA -0.037 57.864 58.000 -0.165 0.000 1.177 10 F CB 0.263 38.944 39.000 -0.532 0.000 1.092 10 F HN 0.775 nan 8.300 nan 0.000 0.517 11 G N 0.480 109.289 108.800 0.014 0.000 2.485 11 G HA2 0.044 4.023 3.960 0.033 0.000 0.260 11 G HA3 0.044 4.023 3.960 0.033 0.000 0.260 11 G C 1.100 175.908 174.900 -0.154 0.000 1.459 11 G CA -0.353 44.743 45.100 -0.006 0.000 1.060 11 G HN 0.362 nan 8.290 nan 0.000 0.546 12 R N -1.375 119.082 120.500 -0.071 0.000 2.096 12 R HA -0.074 4.286 4.340 0.033 0.000 0.235 12 R C 2.489 178.737 176.300 -0.087 0.000 1.127 12 R CA 1.003 57.053 56.100 -0.083 0.000 0.968 12 R CB -0.244 30.062 30.300 0.010 0.000 0.861 12 R HN 0.437 nan 8.270 nan 0.000 0.440 13 I N 0.108 120.659 120.570 -0.031 0.000 2.142 13 I HA -0.132 4.058 4.170 0.033 0.000 0.240 13 I C 2.442 178.534 176.117 -0.041 0.000 1.078 13 I CA 1.781 63.086 61.300 0.008 0.000 1.343 13 I CB -1.715 36.324 38.000 0.065 0.000 1.046 13 I HN 0.375 nan 8.210 nan 0.000 0.405 14 G N 0.469 109.233 108.800 -0.059 0.000 2.418 14 G HA2 -0.238 3.742 3.960 0.033 0.000 0.217 14 G HA3 -0.238 3.742 3.960 0.033 0.000 0.217 14 G C 1.912 176.685 174.900 -0.212 0.000 1.158 14 G CA 0.296 45.381 45.100 -0.026 0.000 0.771 14 G HN 0.250 nan 8.290 nan 0.000 0.545 15 R N -0.493 119.593 120.500 -0.690 0.000 2.096 15 R HA -0.057 4.303 4.340 0.033 0.000 0.240 15 R C 2.704 178.837 176.300 -0.278 0.000 1.139 15 R CA 1.812 57.402 56.100 -0.849 0.000 0.952 15 R CB -0.348 29.493 30.300 -0.765 0.000 0.854 15 R HN 0.393 nan 8.270 nan 0.000 0.436 16 M N -0.359 119.125 119.600 -0.193 0.000 2.319 16 M HA -0.100 4.400 4.480 0.033 0.000 0.265 16 M C 2.210 178.340 176.300 -0.283 0.000 1.068 16 M CA 0.809 56.018 55.300 -0.152 0.000 1.118 16 M CB 0.127 32.687 32.600 -0.066 0.000 1.395 16 M HN -0.026 nan 8.290 nan 0.000 0.435 17 V N 0.092 119.892 119.914 -0.191 0.000 2.343 17 V HA -0.274 3.866 4.120 0.033 0.000 0.247 17 V C 2.094 178.093 176.094 -0.157 0.000 1.051 17 V CA 1.923 64.092 62.300 -0.218 0.000 1.036 17 V CB -0.661 31.090 31.823 -0.119 0.000 0.654 17 V HN 0.414 nan 8.190 nan 0.000 0.451 18 F N 0.669 120.540 119.950 -0.131 0.000 2.134 18 F HA -0.243 4.302 4.527 0.031 0.000 0.299 18 F C 2.544 178.299 175.800 -0.074 0.000 1.097 18 F CA 2.017 59.990 58.000 -0.046 0.000 1.264 18 F CB -0.119 38.968 39.000 0.146 0.000 1.001 18 F HN 0.138 nan 8.300 nan 0.000 0.479 19 Q N 0.076 119.809 119.800 -0.112 0.000 2.084 19 Q HA -0.177 4.183 4.340 0.033 0.000 0.202 19 Q C 2.471 178.420 176.000 -0.084 0.000 0.978 19 Q CA 1.483 57.250 55.803 -0.059 0.000 0.844 19 Q CB -0.474 28.301 28.738 0.062 0.000 0.898 19 Q HN 0.557 nan 8.270 nan 0.000 0.426 20 A N 0.998 123.510 122.820 -0.514 0.000 1.877 20 A HA -0.190 4.150 4.320 0.033 0.000 0.216 20 A C 2.055 179.334 177.584 -0.509 0.000 1.186 20 A CA 1.182 52.685 52.037 -0.890 0.000 0.620 20 A CB -0.802 17.240 19.000 -1.596 0.000 0.822 20 A HN 0.432 nan 8.150 nan 0.000 0.443 21 L N -0.487 120.482 121.223 -0.423 0.000 2.012 21 L HA -0.259 4.101 4.340 0.033 0.000 0.210 21 L C 2.535 179.268 176.870 -0.228 0.000 1.073 21 L CA 2.297 56.950 54.840 -0.311 0.000 0.748 21 L CB -0.427 41.437 42.059 -0.326 0.000 0.891 21 L HN 0.486 nan 8.230 nan 0.000 0.431 22 C N -0.199 118.955 119.300 -0.243 0.000 2.446 22 C HA -0.161 4.319 4.460 0.033 0.000 0.277 22 C C 2.674 177.782 174.990 0.196 0.000 1.275 22 C CA 1.061 60.054 59.018 -0.041 0.000 1.727 22 C CB -0.916 26.900 27.740 0.127 0.000 2.010 22 C HN 0.632 nan 8.230 nan 0.000 0.486 23 E N 0.787 121.091 120.200 0.173 0.000 2.160 23 E HA -0.237 4.133 4.350 0.033 0.000 0.195 23 E C 0.874 177.561 176.600 0.144 0.000 0.991 23 E CA 1.262 57.768 56.400 0.177 0.000 0.810 23 E CB -0.213 29.670 29.700 0.305 0.000 0.742 23 E HN 0.552 nan 8.360 nan 0.000 0.466 24 D N -0.685 119.776 120.400 0.100 0.000 2.363 24 D HA 0.032 4.692 4.640 0.033 0.000 0.226 24 D C 0.913 177.232 176.300 0.032 0.000 1.020 24 D CA 0.951 54.990 54.000 0.065 0.000 0.892 24 D CB 0.252 41.072 40.800 0.033 0.000 0.900 24 D HN 0.403 nan 8.370 nan 0.000 0.531 25 G N 0.795 109.628 108.800 0.055 0.000 2.160 25 G HA2 -0.290 3.690 3.960 0.033 0.000 0.244 25 G HA3 -0.290 3.690 3.960 0.033 0.000 0.244 25 G C 0.900 175.769 174.900 -0.051 0.000 1.022 25 G CA 0.309 45.427 45.100 0.030 0.000 0.741 25 G HN 0.420 nan 8.290 nan 0.000 0.508 26 L N -1.187 119.982 121.223 -0.089 0.000 2.513 26 L HA 0.385 4.745 4.340 0.033 0.000 0.222 26 L C 1.463 178.225 176.870 -0.179 0.000 1.096 26 L CA -0.317 54.449 54.840 -0.124 0.000 0.857 26 L CB 0.101 42.081 42.059 -0.132 0.000 1.026 26 L HN 0.291 nan 8.230 nan 0.000 0.469 27 L N 1.205 122.287 121.223 -0.235 0.000 2.418 27 L HA 0.337 4.697 4.340 0.033 0.000 0.274 27 L C 1.151 177.826 176.870 -0.324 0.000 1.135 27 L CA 1.056 55.692 54.840 -0.340 0.000 0.870 27 L CB 0.487 42.328 42.059 -0.364 0.000 1.154 27 L HN 0.294 nan 8.230 nan 0.000 0.462 28 G N 1.974 110.537 108.800 -0.395 0.000 2.205 28 G HA2 -0.401 3.579 3.960 0.033 0.000 0.261 28 G HA3 -0.401 3.579 3.960 0.033 0.000 0.261 28 G C 0.746 175.612 174.900 -0.056 0.000 0.980 28 G CA 1.182 46.203 45.100 -0.132 0.000 0.632 28 G HN 0.928 nan 8.290 nan 0.000 0.533 29 T N -3.597 110.900 114.554 -0.095 0.000 3.156 29 T HA 0.348 4.718 4.350 0.033 0.000 0.236 29 T C 1.654 176.319 174.700 -0.058 0.000 0.978 29 T CA 1.374 63.437 62.100 -0.062 0.000 1.240 29 T CB 0.183 69.012 68.868 -0.065 0.000 0.951 29 T HN 0.068 nan 8.240 nan 0.000 0.420 30 E N 0.649 120.801 120.200 -0.081 0.000 2.340 30 E HA 0.411 4.781 4.350 0.033 0.000 0.198 30 E C 0.210 176.753 176.600 -0.094 0.000 0.961 30 E CA 0.196 56.549 56.400 -0.078 0.000 0.905 30 E CB 0.961 30.611 29.700 -0.083 0.000 0.884 30 E HN 0.573 nan 8.360 nan 0.000 0.491 31 I N 1.813 122.311 120.570 -0.119 0.000 2.478 31 I HA 0.146 4.336 4.170 0.033 0.000 0.287 31 I C -0.704 175.337 176.117 -0.127 0.000 1.042 31 I CA -0.889 60.339 61.300 -0.121 0.000 1.067 31 I CB 2.074 39.986 38.000 -0.146 0.000 1.233 31 I HN -0.272 nan 8.210 nan 0.000 0.431 32 D N 6.935 127.316 120.400 -0.031 0.000 2.441 32 D HA 0.177 4.837 4.640 0.033 0.000 0.221 32 D C -0.470 175.899 176.300 0.114 0.000 1.156 32 D CA -0.246 53.806 54.000 0.087 0.000 0.896 32 D CB 1.068 41.971 40.800 0.172 0.000 1.028 32 D HN 0.109 nan 8.370 nan 0.000 0.509 33 V N 5.464 125.448 119.914 0.117 0.000 2.390 33 V HA -0.011 4.129 4.120 0.033 0.000 0.260 33 V C 1.695 177.961 176.094 0.286 0.000 1.043 33 V CA -0.270 62.148 62.300 0.198 0.000 1.047 33 V CB 0.778 32.763 31.823 0.268 0.000 1.066 33 V HN 0.440 nan 8.190 nan 0.000 0.481 34 V N 3.964 123.979 119.914 0.169 0.000 2.407 34 V HA 0.174 4.314 4.120 0.033 0.000 0.245 34 V C 1.021 177.164 176.094 0.081 0.000 1.041 34 V CA 1.687 64.062 62.300 0.125 0.000 1.040 34 V CB -0.267 31.628 31.823 0.120 0.000 0.671 34 V HN 0.930 nan 8.190 nan 0.000 0.455 35 A N -0.481 122.390 122.820 0.085 0.000 2.604 35 A HA 0.702 5.042 4.320 0.033 0.000 0.295 35 A C -1.069 176.502 177.584 -0.022 0.000 1.067 35 A CA -0.109 51.951 52.037 0.039 0.000 0.683 35 A CB 1.930 21.006 19.000 0.127 0.000 1.281 35 A HN 0.602 nan 8.150 nan 0.000 0.407 36 V N -0.834 118.972 119.914 -0.180 0.000 2.715 36 V HA 0.930 5.070 4.120 0.033 0.000 0.310 36 V C -0.697 175.354 176.094 -0.072 0.000 1.054 36 V CA -0.740 61.404 62.300 -0.259 0.000 0.928 36 V CB 1.413 32.674 31.823 -0.937 0.000 1.007 36 V HN 0.912 nan 8.190 nan 0.000 0.437 37 V N 3.407 123.355 119.914 0.057 0.000 2.540 37 V HA 0.786 4.926 4.120 0.033 0.000 0.302 37 V C -0.646 175.556 176.094 0.181 0.000 1.035 37 V CA -0.001 62.364 62.300 0.109 0.000 0.873 37 V CB 1.404 33.300 31.823 0.121 0.000 0.992 37 V HN 1.237 nan 8.190 nan 0.000 0.428 38 D N 2.395 122.918 120.400 0.205 0.000 2.694 38 D HA 0.352 5.012 4.640 0.033 0.000 0.260 38 D C 0.536 176.969 176.300 0.223 0.000 1.250 38 D CA -0.699 53.467 54.000 0.277 0.000 0.763 38 D CB 1.672 42.754 40.800 0.470 0.000 1.311 38 D HN 0.334 nan 8.370 nan 0.000 0.420 39 M N 1.474 121.199 119.600 0.208 0.000 2.108 39 M HA 0.017 4.517 4.480 0.033 0.000 0.261 39 M C 0.315 176.683 176.300 0.115 0.000 1.066 39 M CA 1.604 56.989 55.300 0.141 0.000 1.107 39 M CB -0.705 31.971 32.600 0.126 0.000 1.356 39 M HN 0.488 nan 8.290 nan 0.000 0.406 40 N N -1.957 116.828 118.700 0.142 0.000 2.466 40 N HA 0.318 5.078 4.740 0.033 0.000 0.294 40 N C -0.031 175.480 175.510 0.002 0.000 1.129 40 N CA 0.183 53.246 53.050 0.023 0.000 0.931 40 N CB 1.134 39.585 38.487 -0.060 0.000 1.193 40 N HN 0.110 nan 8.380 nan 0.000 0.500 41 T N -3.387 111.132 114.554 -0.059 0.000 3.145 41 T HA 0.111 4.480 4.350 0.033 0.000 0.281 41 T C -0.082 174.566 174.700 -0.087 0.000 1.003 41 T CA -0.425 61.667 62.100 -0.013 0.000 0.901 41 T CB -0.340 68.543 68.868 0.024 0.000 1.112 41 T HN 0.535 nan 8.240 nan 0.000 0.535 42 D N 2.067 122.348 120.400 -0.199 0.000 2.398 42 D HA 0.447 5.107 4.640 0.033 0.000 0.250 42 D C 1.457 177.665 176.300 -0.154 0.000 1.287 42 D CA -0.026 53.891 54.000 -0.139 0.000 0.992 42 D CB 0.741 41.474 40.800 -0.111 0.000 1.071 42 D HN 0.312 nan 8.370 nan 0.000 0.514 43 A N 4.182 126.999 122.820 -0.004 0.000 1.978 43 A HA -0.221 4.118 4.320 0.033 0.000 0.220 43 A C 1.945 179.621 177.584 0.154 0.000 1.170 43 A CA 1.390 53.503 52.037 0.125 0.000 0.636 43 A CB -0.330 18.743 19.000 0.122 0.000 0.810 43 A HN 0.666 nan 8.150 nan 0.000 0.448 44 E N -1.692 118.578 120.200 0.116 0.000 2.085 44 E HA -0.241 4.129 4.350 0.033 0.000 0.194 44 E C 1.899 178.642 176.600 0.238 0.000 0.994 44 E CA 1.598 58.091 56.400 0.155 0.000 0.801 44 E CB -0.336 29.430 29.700 0.111 0.000 0.743 44 E HN 0.785 nan 8.360 nan 0.000 0.453 45 Y N 0.446 120.773 120.300 0.044 0.000 2.200 45 Y HA -0.178 4.391 4.550 0.031 0.000 0.290 45 Y C 1.767 177.825 175.900 0.262 0.000 1.137 45 Y CA 1.296 59.450 58.100 0.091 0.000 1.163 45 Y CB -0.517 37.902 38.460 -0.069 0.000 0.988 45 Y HN 0.013 nan 8.280 nan 0.000 0.518 46 F N -0.416 119.595 119.950 0.102 0.000 2.126 46 F HA -0.265 4.281 4.527 0.031 0.000 0.299 46 F C 2.583 178.411 175.800 0.047 0.000 1.096 46 F CA 0.601 58.627 58.000 0.044 0.000 1.255 46 F CB -0.469 38.626 39.000 0.158 0.000 0.997 46 F HN 0.176 nan 8.300 nan 0.000 0.479 47 A N -0.463 122.536 122.820 0.298 0.000 1.902 47 A HA -0.275 4.065 4.320 0.033 0.000 0.217 47 A C 1.879 179.573 177.584 0.184 0.000 1.181 47 A CA 1.509 53.673 52.037 0.213 0.000 0.623 47 A CB -1.366 17.758 19.000 0.207 0.000 0.818 47 A HN 0.560 nan 8.150 nan 0.000 0.443 48 Y N 0.632 121.006 120.300 0.124 0.000 2.181 48 Y HA -0.257 4.310 4.550 0.028 0.000 0.288 48 Y C 2.438 178.404 175.900 0.109 0.000 1.146 48 Y CA 2.328 60.529 58.100 0.168 0.000 1.164 48 Y CB -0.446 38.144 38.460 0.217 0.000 0.982 48 Y HN 0.427 nan 8.280 nan 0.000 0.515 49 Q N -0.401 119.333 119.800 -0.110 0.000 2.084 49 Q HA -0.206 4.154 4.340 0.033 0.000 0.202 49 Q C 2.329 178.207 176.000 -0.203 0.000 0.978 49 Q CA 1.998 57.658 55.803 -0.238 0.000 0.844 49 Q CB -0.187 28.428 28.738 -0.205 0.000 0.898 49 Q HN 0.588 nan 8.270 nan 0.000 0.426 50 M N -0.357 119.155 119.600 -0.146 0.000 2.175 50 M HA -0.136 4.364 4.480 0.033 0.000 0.264 50 M C 2.279 178.464 176.300 -0.191 0.000 1.063 50 M CA 1.212 56.382 55.300 -0.217 0.000 1.119 50 M CB -0.197 32.279 32.600 -0.206 0.000 1.377 50 M HN 0.076 nan 8.290 nan 0.000 0.415 51 R N -0.279 120.108 120.500 -0.188 0.000 2.092 51 R HA -0.088 4.272 4.340 0.033 0.000 0.231 51 R C -0.528 175.423 176.300 -0.580 0.000 1.119 51 R CA 1.061 56.947 56.100 -0.357 0.000 0.970 51 R CB 0.338 30.316 30.300 -0.537 0.000 0.864 51 R HN 0.189 nan 8.270 nan 0.000 0.440 52 Y N -0.199 120.009 120.300 -0.154 0.000 2.338 52 Y HA 0.358 4.920 4.550 0.021 0.000 0.333 52 Y C -0.874 174.932 175.900 -0.157 0.000 0.968 52 Y CA -1.493 56.510 58.100 -0.162 0.000 1.123 52 Y CB 1.770 40.075 38.460 -0.257 0.000 1.165 52 Y HN -0.076 nan 8.280 nan 0.000 0.452 53 D N 1.536 121.982 120.400 0.078 0.000 2.757 53 D HA 0.196 4.856 4.640 0.033 0.000 0.249 53 D C 0.326 176.653 176.300 0.046 0.000 1.168 53 D CA -0.197 53.835 54.000 0.054 0.000 0.870 53 D CB 2.338 43.187 40.800 0.081 0.000 1.411 53 D HN 0.608 nan 8.370 nan 0.000 0.525 54 T N 1.983 116.559 114.554 0.036 0.000 2.720 54 T HA -0.091 4.279 4.350 0.033 0.000 0.268 54 T C 1.834 176.508 174.700 -0.044 0.000 1.037 54 T CA 1.151 63.258 62.100 0.013 0.000 1.144 54 T CB 0.276 69.162 68.868 0.031 0.000 0.864 54 T HN 0.308 nan 8.240 nan 0.000 0.444 55 V N 0.412 120.270 119.914 -0.094 0.000 2.374 55 V HA -0.016 4.124 4.120 0.033 0.000 0.241 55 V C 1.973 177.819 176.094 -0.414 0.000 1.034 55 V CA 1.079 63.204 62.300 -0.291 0.000 1.037 55 V CB -0.425 31.132 31.823 -0.443 0.000 0.682 55 V HN 0.541 nan 8.190 nan 0.000 0.463 56 H N 0.041 119.035 119.070 -0.127 0.000 2.539 56 H HA 0.369 4.944 4.556 0.032 0.000 0.269 56 H C 1.477 176.696 175.328 -0.182 0.000 0.980 56 H CA 0.814 56.718 56.048 -0.241 0.000 1.152 56 H CB 0.258 29.789 29.762 -0.386 0.000 1.407 56 H HN 0.502 nan 8.280 nan 0.000 0.564 57 G N 1.858 110.642 108.800 -0.027 0.000 2.528 57 G HA2 -0.273 3.707 3.960 0.033 0.000 0.262 57 G HA3 -0.273 3.707 3.960 0.033 0.000 0.262 57 G C -0.322 174.594 174.900 0.027 0.000 1.200 57 G CA -0.487 44.609 45.100 -0.006 0.000 0.951 57 G HN 0.184 nan 8.290 nan 0.000 0.566 58 K N 0.155 120.564 120.400 0.014 0.000 2.205 58 K HA 0.471 4.811 4.320 0.033 0.000 0.279 58 K C -0.226 176.405 176.600 0.052 0.000 1.027 58 K CA -0.650 55.642 56.287 0.009 0.000 0.932 58 K CB 1.341 33.836 32.500 -0.009 0.000 1.032 58 K HN 0.377 nan 8.250 nan 0.000 0.466 59 F N 3.739 123.624 119.950 -0.107 0.000 2.543 59 F HA -0.022 4.523 4.527 0.031 0.000 0.375 59 F C 1.647 177.393 175.800 -0.090 0.000 1.075 59 F CA -0.306 57.656 58.000 -0.063 0.000 1.225 59 F CB 0.705 39.694 39.000 -0.017 0.000 1.099 59 F HN 0.567 nan 8.300 nan 0.000 0.561 60 K N 5.248 125.294 120.400 -0.590 0.000 2.280 60 K HA -0.139 4.201 4.320 0.033 0.000 0.202 60 K C -0.450 175.622 176.600 -0.880 0.000 1.047 60 K CA 1.159 57.029 56.287 -0.694 0.000 0.942 60 K CB -0.090 31.984 32.500 -0.710 0.000 0.739 60 K HN 0.632 nan 8.250 nan 0.000 0.457 61 Y N 0.821 120.556 120.300 -0.941 0.000 2.534 61 Y HA 0.248 4.817 4.550 0.031 0.000 0.329 61 Y C 0.106 175.843 175.900 -0.272 0.000 1.154 61 Y CA -1.254 56.516 58.100 -0.550 0.000 1.192 61 Y CB 1.259 39.418 38.460 -0.502 0.000 1.275 61 Y HN -0.071 nan 8.280 nan 0.000 0.491 62 E N 1.108 121.380 120.200 0.121 0.000 2.313 62 E HA 0.361 4.731 4.350 0.033 0.000 0.276 62 E C -1.523 175.214 176.600 0.228 0.000 1.031 62 E CA -0.322 56.162 56.400 0.140 0.000 0.857 62 E CB 1.142 30.902 29.700 0.101 0.000 1.040 62 E HN 0.362 nan 8.360 nan 0.000 0.408 63 V N 3.888 123.949 119.914 0.246 0.000 2.448 63 V HA 0.339 4.479 4.120 0.033 0.000 0.295 63 V C 0.284 176.484 176.094 0.177 0.000 1.025 63 V CA -0.667 61.787 62.300 0.257 0.000 0.859 63 V CB 1.449 33.451 31.823 0.297 0.000 0.988 63 V HN 0.849 nan 8.190 nan 0.000 0.431 64 T N 0.420 115.067 114.554 0.154 0.000 2.910 64 T HA 0.861 5.231 4.350 0.033 0.000 0.287 64 T C -0.144 174.626 174.700 0.117 0.000 1.050 64 T CA -0.510 61.664 62.100 0.123 0.000 1.011 64 T CB 2.143 71.070 68.868 0.098 0.000 1.195 64 T HN 0.802 nan 8.240 nan 0.000 0.540 65 T N -2.147 112.466 114.554 0.098 0.000 2.916 65 T HA 0.791 5.161 4.350 0.033 0.000 0.292 65 T C -0.372 174.366 174.700 0.063 0.000 1.055 65 T CA -0.615 61.536 62.100 0.085 0.000 1.009 65 T CB 1.866 70.789 68.868 0.092 0.000 1.118 65 T HN 0.998 nan 8.240 nan 0.000 0.497 66 T N -0.307 114.277 114.554 0.050 0.000 2.645 66 T HA 0.553 4.923 4.350 0.033 0.000 0.300 66 T C -1.687 173.030 174.700 0.027 0.000 1.210 66 T CA -0.862 61.260 62.100 0.035 0.000 1.034 66 T CB 1.456 70.342 68.868 0.029 0.000 1.537 66 T HN 0.786 nan 8.240 nan 0.000 0.492 67 K N 1.065 121.477 120.400 0.019 0.000 2.164 67 K HA 0.455 4.795 4.320 0.033 0.000 0.258 67 K C 1.161 177.765 176.600 0.006 0.000 0.951 67 K CA -0.456 55.839 56.287 0.013 0.000 0.844 67 K CB 1.578 34.084 32.500 0.011 0.000 1.099 67 K HN 0.612 nan 8.250 nan 0.000 0.435 68 S N -0.036 115.665 115.700 0.003 0.000 2.453 68 S HA -0.069 4.421 4.470 0.033 0.000 0.231 68 S C 0.628 175.227 174.600 -0.003 0.000 1.005 68 S CA 0.287 58.486 58.200 -0.003 0.000 0.949 68 S CB -0.221 62.976 63.200 -0.005 0.000 0.774 68 S HN 0.598 nan 8.310 nan 0.000 0.510 69 S N -0.515 115.184 115.700 -0.001 0.000 2.537 69 S HA 0.553 5.043 4.470 0.033 0.000 0.271 69 S C -3.091 171.510 174.600 0.001 0.000 1.148 69 S CA -1.226 56.974 58.200 -0.001 0.000 0.868 69 S CB 1.377 64.576 63.200 -0.002 0.000 1.115 69 S HN -0.089 nan 8.310 nan 0.000 0.461 70 P HA -0.020 nan 4.420 nan 0.000 0.226 70 P C 1.097 178.398 177.300 0.002 0.000 1.146 70 P CA 1.034 64.136 63.100 0.003 0.000 0.773 70 P CB -0.062 31.640 31.700 0.003 0.000 0.772 71 S N -1.165 114.536 115.700 0.001 0.000 2.387 71 S HA -0.029 4.461 4.470 0.033 0.000 0.226 71 S C 0.977 175.577 174.600 -0.000 0.000 1.026 71 S CA 0.349 58.549 58.200 -0.000 0.000 0.972 71 S CB -0.810 62.389 63.200 -0.002 0.000 0.814 71 S HN -0.030 nan 8.310 nan 0.000 0.477 72 V N 2.477 122.391 119.914 0.000 0.000 2.694 72 V HA 0.129 4.269 4.120 0.033 0.000 0.306 72 V C 1.467 177.562 176.094 0.001 0.000 1.054 72 V CA 0.211 62.511 62.300 0.000 0.000 1.161 72 V CB 0.063 31.887 31.823 0.002 0.000 0.916 72 V HN 0.404 nan 8.190 nan 0.000 0.490 73 A N 5.418 128.238 122.820 -0.001 0.000 1.832 73 A HA 0.017 4.356 4.320 0.033 0.000 0.214 73 A C 1.244 178.828 177.584 0.001 0.000 1.204 73 A CA 1.076 53.112 52.037 -0.001 0.000 0.606 73 A CB -0.077 18.920 19.000 -0.005 0.000 0.849 73 A HN 0.682 nan 8.150 nan 0.000 0.445 74 K N 1.394 121.793 120.400 -0.001 0.000 2.130 74 K HA 0.251 4.591 4.320 0.033 0.000 0.268 74 K C -1.335 175.270 176.600 0.009 0.000 0.983 74 K CA -0.622 55.666 56.287 0.002 0.000 0.893 74 K CB 0.792 33.288 32.500 -0.007 0.000 1.066 74 K HN 0.239 nan 8.250 nan 0.000 0.450 75 D N 2.277 122.689 120.400 0.019 0.000 2.533 75 D HA -0.094 4.566 4.640 0.033 0.000 0.236 75 D C 0.620 176.938 176.300 0.030 0.000 1.137 75 D CA 0.850 54.867 54.000 0.028 0.000 0.867 75 D CB 0.558 41.384 40.800 0.043 0.000 1.170 75 D HN 0.478 nan 8.370 nan 0.000 0.474 76 D N -0.394 120.023 120.400 0.030 0.000 2.556 76 D HA 0.024 4.684 4.640 0.033 0.000 0.237 76 D C -0.537 175.785 176.300 0.037 0.000 1.296 76 D CA -0.250 53.769 54.000 0.032 0.000 0.807 76 D CB 0.097 40.907 40.800 0.018 0.000 1.084 76 D HN 0.098 nan 8.370 nan 0.000 0.510 77 T N 0.726 115.303 114.554 0.038 0.000 2.921 77 T HA 0.499 4.869 4.350 0.033 0.000 0.297 77 T C -0.247 174.479 174.700 0.043 0.000 1.013 77 T CA -0.556 61.559 62.100 0.025 0.000 0.990 77 T CB 2.040 70.914 68.868 0.009 0.000 1.023 77 T HN -0.004 nan 8.240 nan 0.000 0.447 78 L N 2.434 123.673 121.223 0.028 0.000 2.343 78 L HA 0.796 5.155 4.340 0.033 0.000 0.275 78 L C -0.577 176.337 176.870 0.074 0.000 1.056 78 L CA -0.933 53.939 54.840 0.054 0.000 0.804 78 L CB 1.375 43.433 42.059 -0.001 0.000 1.203 78 L HN 0.337 nan 8.230 nan 0.000 0.440 79 V N 2.878 122.861 119.914 0.115 0.000 2.525 79 V HA 0.500 4.640 4.120 0.033 0.000 0.299 79 V C -0.577 175.625 176.094 0.179 0.000 1.034 79 V CA -0.606 61.771 62.300 0.127 0.000 0.863 79 V CB 2.058 33.932 31.823 0.086 0.000 0.999 79 V HN 0.411 nan 8.190 nan 0.000 0.423 80 V N 4.313 124.355 119.914 0.213 0.000 2.525 80 V HA 0.502 4.642 4.120 0.033 0.000 0.299 80 V C 0.145 176.287 176.094 0.080 0.000 1.034 80 V CA -0.860 61.561 62.300 0.202 0.000 0.863 80 V CB 1.793 33.822 31.823 0.343 0.000 0.999 80 V HN 0.948 nan 8.190 nan 0.000 0.423 81 N N 3.889 122.583 118.700 -0.010 0.000 2.716 81 N HA -0.229 4.531 4.740 0.033 0.000 0.250 81 N C 1.235 176.747 175.510 0.003 0.000 1.033 81 N CA 1.712 54.716 53.050 -0.077 0.000 0.727 81 N CB -1.032 37.302 38.487 -0.255 0.000 0.950 81 N HN 1.603 nan 8.380 nan 0.000 0.541 82 G N -1.366 107.461 108.800 0.044 0.000 2.234 82 G HA2 -0.368 3.612 3.960 0.033 0.000 0.260 82 G HA3 -0.368 3.612 3.960 0.033 0.000 0.260 82 G C -0.152 174.793 174.900 0.074 0.000 0.987 82 G CA 0.635 45.765 45.100 0.049 0.000 0.625 82 G HN 0.779 nan 8.290 nan 0.000 0.532 83 H N 1.470 120.549 119.070 0.016 0.000 2.620 83 H HA 0.513 5.088 4.556 0.032 0.000 0.313 83 H C 0.358 175.718 175.328 0.053 0.000 1.075 83 H CA -0.258 55.810 56.048 0.032 0.000 1.397 83 H CB 0.463 30.247 29.762 0.037 0.000 1.446 83 H HN 0.311 nan 8.280 nan 0.000 0.493 84 R N 4.848 125.166 120.500 -0.303 0.000 2.312 84 R HA 0.342 4.702 4.340 0.033 0.000 0.311 84 R C -0.577 175.640 176.300 -0.138 0.000 1.004 84 R CA -0.714 55.297 56.100 -0.148 0.000 0.902 84 R CB 0.929 31.147 30.300 -0.137 0.000 1.073 84 R HN 0.438 nan 8.270 nan 0.000 0.457 85 I N 3.669 124.225 120.570 -0.023 0.000 2.418 85 I HA 0.180 4.370 4.170 0.033 0.000 0.287 85 I C -0.686 175.388 176.117 -0.070 0.000 1.008 85 I CA -0.764 60.513 61.300 -0.039 0.000 1.104 85 I CB 1.633 39.576 38.000 -0.096 0.000 1.264 85 I HN 0.332 nan 8.210 nan 0.000 0.438 86 L N 6.743 127.933 121.223 -0.054 0.000 2.380 86 L HA 0.361 4.721 4.340 0.033 0.000 0.273 86 L C -0.543 176.293 176.870 -0.056 0.000 1.138 86 L CA 0.345 55.162 54.840 -0.038 0.000 0.832 86 L CB 0.552 42.600 42.059 -0.018 0.000 1.124 86 L HN 0.702 nan 8.230 nan 0.000 0.454 87 C N 5.388 124.680 119.300 -0.012 0.000 2.225 87 C HA 0.532 5.012 4.460 0.033 0.000 0.328 87 C C 0.232 175.247 174.990 0.041 0.000 1.187 87 C CA -1.042 57.999 59.018 0.039 0.000 1.665 87 C CB -0.394 27.448 27.740 0.170 0.000 2.253 87 C HN 0.552 nan 8.230 nan 0.000 0.497 88 V N 3.606 123.533 119.914 0.022 0.000 2.612 88 V HA 0.355 4.495 4.120 0.033 0.000 0.301 88 V C 0.214 176.323 176.094 0.024 0.000 1.046 88 V CA -0.731 61.566 62.300 -0.004 0.000 0.946 88 V CB 1.818 33.600 31.823 -0.068 0.000 1.003 88 V HN 0.756 nan 8.190 nan 0.000 0.459 89 K N 3.164 123.569 120.400 0.008 0.000 2.412 89 K HA 0.466 4.806 4.320 0.033 0.000 0.281 89 K C 0.252 176.861 176.600 0.015 0.000 1.027 89 K CA 0.205 56.507 56.287 0.025 0.000 0.989 89 K CB 0.637 33.143 32.500 0.009 0.000 0.935 89 K HN 0.894 nan 8.250 nan 0.000 0.475 90 A N 4.270 127.126 122.820 0.061 0.000 2.520 90 A HA 0.081 4.421 4.320 0.033 0.000 0.235 90 A C -0.432 177.180 177.584 0.047 0.000 1.065 90 A CA 0.101 52.184 52.037 0.078 0.000 0.764 90 A CB 0.213 19.291 19.000 0.130 0.000 1.002 90 A HN 0.699 nan 8.150 nan 0.000 0.502 91 Q N 0.217 120.042 119.800 0.041 0.000 2.345 91 Q HA 0.283 4.643 4.340 0.033 0.000 0.268 91 Q C 0.978 177.026 176.000 0.080 0.000 1.054 91 Q CA -0.719 55.096 55.803 0.019 0.000 0.835 91 Q CB 1.896 30.602 28.738 -0.053 0.000 1.339 91 Q HN 0.913 nan 8.270 nan 0.000 0.447 92 R N 1.441 121.984 120.500 0.071 0.000 2.091 92 R HA -0.090 4.270 4.340 0.033 0.000 0.238 92 R C -0.257 176.123 176.300 0.133 0.000 1.136 92 R CA 1.327 57.496 56.100 0.116 0.000 0.959 92 R CB 0.355 30.698 30.300 0.071 0.000 0.856 92 R HN 0.472 nan 8.270 nan 0.000 0.437 93 N N -0.048 118.660 118.700 0.013 0.000 2.392 93 N HA 0.166 4.926 4.740 0.033 0.000 0.283 93 N C -2.229 173.147 175.510 -0.223 0.000 1.003 93 N CA -1.892 51.106 53.050 -0.086 0.000 0.892 93 N CB 1.726 40.175 38.487 -0.063 0.000 1.193 93 N HN -0.077 nan 8.380 nan 0.000 0.487 94 P HA -0.124 nan 4.420 nan 0.000 0.218 94 P C 1.022 178.152 177.300 -0.283 0.000 1.148 94 P CA 1.195 63.958 63.100 -0.562 0.000 0.822 94 P CB 0.329 31.337 31.700 -1.154 0.000 0.784 95 A N -0.208 122.485 122.820 -0.212 0.000 2.024 95 A HA -0.206 4.134 4.320 0.033 0.000 0.220 95 A C 1.705 179.230 177.584 -0.098 0.000 1.164 95 A CA 1.876 53.847 52.037 -0.109 0.000 0.643 95 A CB -1.084 17.866 19.000 -0.083 0.000 0.806 95 A HN 0.122 nan 8.150 nan 0.000 0.451 96 D N -0.766 119.558 120.400 -0.128 0.000 2.339 96 D HA 0.143 4.803 4.640 0.033 0.000 0.217 96 D C -0.020 176.172 176.300 -0.181 0.000 1.050 96 D CA -0.042 53.886 54.000 -0.120 0.000 0.856 96 D CB 0.068 40.813 40.800 -0.092 0.000 0.922 96 D HN 0.148 nan 8.370 nan 0.000 0.518 97 L N 2.082 123.139 121.223 -0.277 0.000 2.417 97 L HA 0.170 4.530 4.340 0.033 0.000 0.268 97 L C -1.630 174.946 176.870 -0.491 0.000 1.158 97 L CA -1.720 52.807 54.840 -0.522 0.000 0.819 97 L CB 0.348 41.867 42.059 -0.901 0.000 1.112 97 L HN -0.147 nan 8.230 nan 0.000 0.458 98 P HA 0.028 nan 4.420 nan 0.000 0.228 98 P C 0.703 177.954 177.300 -0.082 0.000 1.764 98 P CA 0.127 63.093 63.100 -0.223 0.000 0.929 98 P CB -0.318 31.278 31.700 -0.173 0.000 1.675 99 W N 0.512 121.819 121.300 0.011 0.000 2.363 99 W HA -0.068 4.612 4.660 0.032 0.000 0.296 99 W C 2.481 178.999 176.519 -0.002 0.000 1.212 99 W CA 0.705 58.055 57.345 0.008 0.000 1.260 99 W CB -1.080 28.389 29.460 0.016 0.000 1.131 99 W HN 0.114 nan 8.180 nan 0.000 0.530 100 G N 0.833 109.762 108.800 0.214 0.000 2.446 100 G HA2 -0.243 3.737 3.960 0.033 0.000 0.217 100 G HA3 -0.243 3.737 3.960 0.033 0.000 0.217 100 G C 1.592 176.540 174.900 0.080 0.000 1.168 100 G CA 0.927 46.095 45.100 0.113 0.000 0.771 100 G HN 0.021 nan 8.290 nan 0.000 0.551 101 K N -0.219 120.217 120.400 0.061 0.000 2.148 101 K HA 0.082 4.422 4.320 0.033 0.000 0.204 101 K C 2.163 178.793 176.600 0.051 0.000 1.050 101 K CA 0.386 56.696 56.287 0.037 0.000 0.942 101 K CB -0.308 32.199 32.500 0.010 0.000 0.724 101 K HN 0.244 nan 8.250 nan 0.000 0.446 102 L N -0.111 121.164 121.223 0.086 0.000 2.558 102 L HA 0.125 4.484 4.340 0.033 0.000 0.225 102 L C 1.233 178.168 176.870 0.109 0.000 1.128 102 L CA 1.038 55.940 54.840 0.104 0.000 0.868 102 L CB -0.768 41.387 42.059 0.159 0.000 1.006 102 L HN 0.441 nan 8.230 nan 0.000 0.454 103 G N -0.588 108.275 108.800 0.104 0.000 2.153 103 G HA2 -0.266 3.714 3.960 0.033 0.000 0.252 103 G HA3 -0.266 3.714 3.960 0.033 0.000 0.252 103 G C 0.448 175.395 174.900 0.078 0.000 0.994 103 G CA 0.311 45.458 45.100 0.078 0.000 0.698 103 G HN 0.151 nan 8.290 nan 0.000 0.521 104 V N 0.392 120.375 119.914 0.115 0.000 2.529 104 V HA 0.233 4.373 4.120 0.033 0.000 0.292 104 V C 1.444 177.501 176.094 -0.060 0.000 1.028 104 V CA 1.397 63.719 62.300 0.036 0.000 1.074 104 V CB 1.525 33.367 31.823 0.030 0.000 0.958 104 V HN 0.568 nan 8.190 nan 0.000 0.481 105 E N 3.578 123.731 120.200 -0.078 0.000 2.244 105 E HA 0.075 4.445 4.350 0.033 0.000 0.196 105 E C -0.460 175.865 176.600 -0.457 0.000 0.939 105 E CA 0.120 56.387 56.400 -0.221 0.000 0.884 105 E CB 0.414 30.023 29.700 -0.153 0.000 0.850 105 E HN 0.708 nan 8.360 nan 0.000 0.481 106 Y N 0.211 120.387 120.300 -0.208 0.000 2.335 106 Y HA 0.403 4.973 4.550 0.033 0.000 0.338 106 Y C -0.571 175.094 175.900 -0.391 0.000 0.977 106 Y CA -0.898 57.057 58.100 -0.241 0.000 1.114 106 Y CB 1.938 40.293 38.460 -0.174 0.000 1.182 106 Y HN -0.254 nan 8.280 nan 0.000 0.463 107 V N 5.614 125.314 119.914 -0.358 0.000 2.398 107 V HA 0.351 4.491 4.120 0.033 0.000 0.286 107 V C -0.066 175.841 176.094 -0.311 0.000 1.026 107 V CA -0.854 61.106 62.300 -0.568 0.000 0.868 107 V CB 1.349 32.591 31.823 -0.970 0.000 0.982 107 V HN 0.610 nan 8.190 nan 0.000 0.443 108 I N 4.196 124.630 120.570 -0.227 0.000 2.291 108 I HA 0.261 4.451 4.170 0.033 0.000 0.292 108 I C 0.264 176.344 176.117 -0.061 0.000 1.064 108 I CA -0.259 60.976 61.300 -0.108 0.000 1.269 108 I CB 0.984 38.948 38.000 -0.061 0.000 1.418 108 I HN 0.569 nan 8.210 nan 0.000 0.485 109 E N 5.336 125.522 120.200 -0.024 0.000 1.996 109 E HA 0.127 4.496 4.350 0.033 0.000 0.280 109 E C 0.501 177.192 176.600 0.152 0.000 1.092 109 E CA -0.243 56.216 56.400 0.098 0.000 0.862 109 E CB 0.590 30.386 29.700 0.161 0.000 1.066 109 E HN 0.562 nan 8.360 nan 0.000 0.396 110 S N 1.199 117.000 115.700 0.168 0.000 2.629 110 S HA -0.018 4.472 4.470 0.033 0.000 0.236 110 S C 1.358 176.047 174.600 0.148 0.000 1.010 110 S CA 0.237 58.525 58.200 0.146 0.000 0.981 110 S CB -0.165 63.105 63.200 0.118 0.000 0.919 110 S HN 0.445 nan 8.310 nan 0.000 0.514 111 T N -1.663 113.003 114.554 0.188 0.000 2.951 111 T HA 0.289 4.658 4.350 0.033 0.000 0.268 111 T C 1.914 176.647 174.700 0.056 0.000 1.073 111 T CA 1.279 63.462 62.100 0.138 0.000 1.134 111 T CB -0.930 68.041 68.868 0.171 0.000 0.884 111 T HN 1.354 nan 8.240 nan 0.000 0.479 112 G N 1.035 109.871 108.800 0.059 0.000 2.184 112 G HA2 -0.248 3.732 3.960 0.033 0.000 0.264 112 G HA3 -0.248 3.732 3.960 0.033 0.000 0.264 112 G C 0.689 175.542 174.900 -0.078 0.000 0.975 112 G CA 0.483 45.590 45.100 0.012 0.000 0.642 112 G HN 0.573 nan 8.290 nan 0.000 0.536 113 L N -1.410 119.680 121.223 -0.222 0.000 2.477 113 L HA 0.412 4.772 4.340 0.033 0.000 0.220 113 L C 0.925 177.411 176.870 -0.639 0.000 1.106 113 L CA 0.373 54.889 54.840 -0.539 0.000 0.851 113 L CB 0.135 41.631 42.059 -0.938 0.000 0.994 113 L HN 0.176 nan 8.230 nan 0.000 0.462 114 F N -1.206 118.800 119.950 0.092 0.000 2.761 114 F HA 0.156 4.703 4.527 0.033 0.000 0.367 114 F C 1.619 177.476 175.800 0.095 0.000 1.386 114 F CA -0.469 57.587 58.000 0.093 0.000 1.177 114 F CB -0.357 38.715 39.000 0.120 0.000 1.092 114 F HN -0.128 nan 8.300 nan 0.000 0.517 115 T N -2.319 112.332 114.554 0.163 0.000 3.088 115 T HA 0.318 4.688 4.350 0.033 0.000 0.259 115 T C 1.015 175.785 174.700 0.116 0.000 1.122 115 T CA 0.342 62.519 62.100 0.129 0.000 1.095 115 T CB -0.031 68.883 68.868 0.077 0.000 0.930 115 T HN 0.223 nan 8.240 nan 0.000 0.508 116 A N 1.549 124.444 122.820 0.123 0.000 2.409 116 A HA 0.418 4.758 4.320 0.033 0.000 0.262 116 A C 1.492 179.149 177.584 0.121 0.000 1.113 116 A CA -0.457 51.644 52.037 0.106 0.000 0.790 116 A CB 0.367 19.424 19.000 0.095 0.000 1.046 116 A HN 0.422 nan 8.150 nan 0.000 0.496 117 K N 2.430 122.889 120.400 0.098 0.000 2.034 117 K HA -0.253 4.087 4.320 0.033 0.000 0.214 117 K C 1.930 178.589 176.600 0.098 0.000 1.051 117 K CA 2.068 58.414 56.287 0.099 0.000 0.931 117 K CB -0.247 32.303 32.500 0.083 0.000 0.715 117 K HN 0.808 nan 8.250 nan 0.000 0.446 118 A N 0.499 123.370 122.820 0.084 0.000 1.969 118 A HA -0.052 4.288 4.320 0.033 0.000 0.218 118 A C 2.239 179.863 177.584 0.067 0.000 1.169 118 A CA 1.737 53.815 52.037 0.069 0.000 0.635 118 A CB -0.628 18.407 19.000 0.058 0.000 0.810 118 A HN 0.518 nan 8.150 nan 0.000 0.445 119 A N -0.056 122.826 122.820 0.103 0.000 1.873 119 A HA 0.220 4.560 4.320 0.033 0.000 0.215 119 A C 2.489 180.099 177.584 0.044 0.000 1.186 119 A CA 1.855 53.970 52.037 0.131 0.000 0.616 119 A CB -1.011 18.164 19.000 0.292 0.000 0.823 119 A HN 1.029 nan 8.150 nan 0.000 0.442 120 A N -0.224 122.672 122.820 0.126 0.000 1.972 120 A HA -0.145 4.195 4.320 0.033 0.000 0.219 120 A C 1.782 179.428 177.584 0.103 0.000 1.169 120 A CA 1.546 53.673 52.037 0.149 0.000 0.635 120 A CB -0.543 18.595 19.000 0.230 0.000 0.810 120 A HN 0.635 nan 8.150 nan 0.000 0.446 121 E N -0.507 119.736 120.200 0.071 0.000 2.331 121 E HA -0.124 4.246 4.350 0.033 0.000 0.199 121 E C 1.936 178.539 176.600 0.005 0.000 1.008 121 E CA 0.463 56.897 56.400 0.058 0.000 0.843 121 E CB -0.313 29.421 29.700 0.057 0.000 0.761 121 E HN 0.663 nan 8.360 nan 0.000 0.507 122 G N 0.713 109.460 108.800 -0.089 0.000 2.450 122 G HA2 -0.276 3.704 3.960 0.033 0.000 0.220 122 G HA3 -0.276 3.704 3.960 0.033 0.000 0.220 122 G C 1.186 176.014 174.900 -0.120 0.000 1.130 122 G CA 0.665 45.669 45.100 -0.160 0.000 0.760 122 G HN 0.342 nan 8.290 nan 0.000 0.557 123 H N -0.162 118.921 119.070 0.021 0.000 2.422 123 H HA -0.038 4.538 4.556 0.033 0.000 0.298 123 H C 2.573 177.970 175.328 0.114 0.000 1.098 123 H CA 0.974 57.111 56.048 0.148 0.000 1.315 123 H CB -0.144 29.666 29.762 0.080 0.000 1.382 123 H HN 0.194 nan 8.280 nan 0.000 0.523 124 L N 0.533 121.839 121.223 0.139 0.000 2.093 124 L HA -0.128 4.232 4.340 0.033 0.000 0.208 124 L C 2.704 179.604 176.870 0.050 0.000 1.085 124 L CA 1.369 56.246 54.840 0.061 0.000 0.755 124 L CB -0.779 41.291 42.059 0.019 0.000 0.904 124 L HN 0.153 nan 8.230 nan 0.000 0.435 125 R N -0.106 120.418 120.500 0.040 0.000 2.090 125 R HA -0.049 4.311 4.340 0.033 0.000 0.228 125 R C 2.204 178.532 176.300 0.047 0.000 1.110 125 R CA 1.418 57.531 56.100 0.021 0.000 0.973 125 R CB -1.010 29.287 30.300 -0.006 0.000 0.869 125 R HN 0.267 nan 8.270 nan 0.000 0.440 126 G N -1.516 107.340 108.800 0.093 0.000 2.479 126 G HA2 -0.021 3.959 3.960 0.033 0.000 0.220 126 G HA3 -0.021 3.959 3.960 0.033 0.000 0.220 126 G C 1.043 176.063 174.900 0.201 0.000 1.115 126 G CA 0.899 46.078 45.100 0.132 0.000 0.757 126 G HN 0.706 nan 8.290 nan 0.000 0.560 127 G N -1.799 107.118 108.800 0.196 0.000 2.367 127 G HA2 0.243 4.223 3.960 0.033 0.000 0.181 127 G HA3 0.243 4.223 3.960 0.033 0.000 0.181 127 G C 0.501 175.461 174.900 0.099 0.000 1.000 127 G CA 0.326 45.511 45.100 0.142 0.000 0.693 127 G HN 1.207 nan 8.290 nan 0.000 0.480 128 A N 0.176 123.055 122.820 0.097 0.000 2.406 128 A HA 0.735 5.075 4.320 0.033 0.000 0.243 128 A C 1.272 178.786 177.584 -0.117 0.000 1.082 128 A CA 0.825 52.800 52.037 -0.104 0.000 0.786 128 A CB 0.313 19.136 19.000 -0.294 0.000 1.029 128 A HN 0.362 nan 8.150 nan 0.000 0.495 129 R N -0.444 119.925 120.500 -0.218 0.000 2.225 129 R HA 0.137 4.497 4.340 0.033 0.000 0.194 129 R C -0.348 175.848 176.300 -0.174 0.000 0.957 129 R CA 0.573 56.549 56.100 -0.207 0.000 1.042 129 R CB 0.204 30.348 30.300 -0.261 0.000 1.004 129 R HN 0.530 nan 8.270 nan 0.000 0.509 130 K N 0.756 120.998 120.400 -0.264 0.000 2.502 130 K HA 0.415 4.754 4.320 0.033 0.000 0.257 130 K C -1.297 175.233 176.600 -0.116 0.000 0.938 130 K CA -0.690 55.514 56.287 -0.139 0.000 0.819 130 K CB 3.072 35.448 32.500 -0.207 0.000 1.333 130 K HN -0.235 nan 8.250 nan 0.000 0.434 131 V N 1.572 121.478 119.914 -0.014 0.000 2.577 131 V HA 0.383 4.522 4.120 0.033 0.000 0.303 131 V C -0.569 175.531 176.094 0.009 0.000 1.042 131 V CA -1.018 61.260 62.300 -0.038 0.000 0.872 131 V CB 2.147 33.985 31.823 0.025 0.000 0.998 131 V HN 0.442 nan 8.190 nan 0.000 0.423 132 V N 6.074 125.975 119.914 -0.022 0.000 2.328 132 V HA 0.449 4.589 4.120 0.033 0.000 0.278 132 V C 0.022 176.122 176.094 0.010 0.000 1.021 132 V CA -0.346 61.946 62.300 -0.014 0.000 0.838 132 V CB 1.408 33.198 31.823 -0.055 0.000 0.999 132 V HN 0.692 nan 8.190 nan 0.000 0.447 133 I N 4.484 125.084 120.570 0.051 0.000 2.396 133 I HA 0.135 4.325 4.170 0.033 0.000 0.289 133 I C 1.126 177.305 176.117 0.103 0.000 1.056 133 I CA 0.207 61.562 61.300 0.092 0.000 1.365 133 I CB 1.480 39.548 38.000 0.113 0.000 1.407 133 I HN 0.715 nan 8.210 nan 0.000 0.509 134 S N 5.327 121.104 115.700 0.129 0.000 2.994 134 S HA 0.653 5.143 4.470 0.033 0.000 0.247 134 S C 0.067 174.850 174.600 0.306 0.000 1.323 134 S CA -0.377 57.958 58.200 0.225 0.000 1.246 134 S CB -0.267 63.047 63.200 0.190 0.000 0.994 134 S HN 0.757 nan 8.310 nan 0.000 0.484 135 A N 0.857 123.807 122.820 0.217 0.000 2.567 135 A HA 0.732 5.072 4.320 0.033 0.000 0.291 135 A C -3.349 174.289 177.584 0.090 0.000 1.048 135 A CA -1.536 50.567 52.037 0.112 0.000 0.661 135 A CB 0.064 19.107 19.000 0.072 0.000 1.288 135 A HN 0.294 nan 8.150 nan 0.000 0.424 136 P HA 0.396 nan 4.420 nan 0.000 0.266 136 P C -0.274 177.053 177.300 0.046 0.000 1.195 136 P CA 0.605 63.727 63.100 0.038 0.000 0.768 136 P CB 0.796 32.503 31.700 0.013 0.000 0.838 137 A N 2.302 125.149 122.820 0.046 0.000 2.350 137 A HA 0.770 5.110 4.320 0.033 0.000 0.318 137 A C -0.134 177.475 177.584 0.043 0.000 1.132 137 A CA -0.283 51.786 52.037 0.054 0.000 0.811 137 A CB 1.041 20.079 19.000 0.064 0.000 1.313 137 A HN 0.536 nan 8.150 nan 0.000 0.454 138 S N -1.204 114.525 115.700 0.049 0.000 2.715 138 S HA 0.735 5.225 4.470 0.033 0.000 0.307 138 S C 0.608 175.236 174.600 0.048 0.000 1.119 138 S CA 0.052 58.276 58.200 0.041 0.000 0.937 138 S CB 1.246 64.468 63.200 0.036 0.000 1.150 138 S HN 2.656 nan 8.310 nan 0.000 0.521 139 G N -0.545 108.280 108.800 0.041 0.000 2.136 139 G HA2 0.257 4.237 3.960 0.033 0.000 0.242 139 G HA3 0.257 4.237 3.960 0.033 0.000 0.242 139 G C 1.176 176.104 174.900 0.046 0.000 0.989 139 G CA 0.530 45.656 45.100 0.045 0.000 0.682 139 G HN 2.455 nan 8.290 nan 0.000 0.522 140 G N -1.662 107.162 108.800 0.041 0.000 2.141 140 G HA2 0.255 4.235 3.960 0.033 0.000 0.231 140 G HA3 0.255 4.235 3.960 0.033 0.000 0.231 140 G C 0.729 175.654 174.900 0.043 0.000 0.984 140 G CA 1.004 46.128 45.100 0.040 0.000 0.660 140 G HN 2.282 nan 8.290 nan 0.000 0.525 141 A N 0.033 122.879 122.820 0.044 0.000 2.488 141 A HA 0.592 4.932 4.320 0.033 0.000 0.249 141 A C 0.734 178.315 177.584 -0.005 0.000 1.083 141 A CA 0.870 52.930 52.037 0.038 0.000 0.768 141 A CB 0.358 19.390 19.000 0.054 0.000 1.017 141 A HN 0.924 nan 8.150 nan 0.000 0.496 142 K N 2.145 122.508 120.400 -0.063 0.000 2.451 142 K HA 0.194 4.534 4.320 0.033 0.000 0.280 142 K C -0.262 176.276 176.600 -0.103 0.000 1.020 142 K CA 0.783 56.966 56.287 -0.174 0.000 1.008 142 K CB 0.082 32.239 32.500 -0.573 0.000 0.917 142 K HN 0.597 nan 8.250 nan 0.000 0.478 143 T N 5.759 120.270 114.554 -0.072 0.000 2.795 143 T HA 0.479 4.849 4.350 0.033 0.000 0.282 143 T C -0.532 174.145 174.700 -0.039 0.000 0.980 143 T CA -0.633 61.446 62.100 -0.034 0.000 1.012 143 T CB 0.346 69.207 68.868 -0.013 0.000 0.936 143 T HN 0.414 nan 8.240 nan 0.000 0.457 144 L N 3.188 124.395 121.223 -0.026 0.000 2.381 144 L HA 0.646 5.006 4.340 0.033 0.000 0.274 144 L C -0.813 176.039 176.870 -0.030 0.000 0.988 144 L CA -1.078 53.749 54.840 -0.021 0.000 0.824 144 L CB 2.078 44.135 42.059 -0.005 0.000 1.263 144 L HN 0.338 nan 8.230 nan 0.000 0.410 145 V N 4.126 124.020 119.914 -0.034 0.000 2.378 145 V HA 0.380 4.520 4.120 0.033 0.000 0.288 145 V C 0.332 176.387 176.094 -0.064 0.000 1.016 145 V CA -0.606 61.665 62.300 -0.049 0.000 0.840 145 V CB 1.755 33.551 31.823 -0.046 0.000 0.994 145 V HN 0.654 nan 8.190 nan 0.000 0.431 146 M N 3.481 123.001 119.600 -0.133 0.000 2.252 146 M HA 0.248 4.747 4.480 0.033 0.000 0.348 146 M C 1.433 177.664 176.300 -0.115 0.000 1.334 146 M CA 1.241 56.382 55.300 -0.266 0.000 1.071 146 M CB -0.303 32.086 32.600 -0.351 0.000 1.763 146 M HN 1.055 nan 8.290 nan 0.000 0.452 147 G N 2.647 111.473 108.800 0.043 0.000 2.199 147 G HA2 -0.205 3.775 3.960 0.033 0.000 0.254 147 G HA3 -0.205 3.775 3.960 0.033 0.000 0.254 147 G C 0.500 175.394 174.900 -0.010 0.000 0.982 147 G CA 0.348 45.507 45.100 0.098 0.000 0.632 147 G HN 0.539 nan 8.290 nan 0.000 0.529 148 V N 0.692 120.529 119.914 -0.129 0.000 2.870 148 V HA 0.228 4.368 4.120 0.033 0.000 0.232 148 V C 1.591 177.486 176.094 -0.331 0.000 1.161 148 V CA 1.704 63.712 62.300 -0.488 0.000 1.204 148 V CB 0.210 31.825 31.823 -0.348 0.000 1.003 148 V HN 0.646 nan 8.190 nan 0.000 0.499 149 N N 0.208 118.824 118.700 -0.140 0.000 2.240 149 N HA 0.018 4.778 4.740 0.033 0.000 0.240 149 N C 1.081 176.545 175.510 -0.078 0.000 1.277 149 N CA 0.452 53.446 53.050 -0.094 0.000 0.873 149 N CB -0.753 37.699 38.487 -0.059 0.000 1.222 149 N HN 0.746 nan 8.380 nan 0.000 0.507 150 H N -1.012 117.950 119.070 -0.181 0.000 2.456 150 H HA 0.043 4.619 4.556 0.034 0.000 0.296 150 H C 0.772 175.970 175.328 -0.217 0.000 1.079 150 H CA 1.447 57.336 56.048 -0.264 0.000 1.322 150 H CB -0.597 28.876 29.762 -0.482 0.000 1.388 150 H HN 0.354 nan 8.280 nan 0.000 0.538 151 H N 0.359 119.129 119.070 -0.500 0.000 2.567 151 H HA 0.001 4.577 4.556 0.033 0.000 0.276 151 H C 1.226 176.568 175.328 0.023 0.000 1.016 151 H CA 0.804 56.730 56.048 -0.203 0.000 1.186 151 H CB 0.178 29.773 29.762 -0.278 0.000 1.351 151 H HN 0.641 nan 8.280 nan 0.000 0.605 152 E N -0.052 120.221 120.200 0.122 0.000 2.481 152 E HA -0.099 4.271 4.350 0.033 0.000 0.195 152 E C -0.260 176.489 176.600 0.249 0.000 1.047 152 E CA -0.207 56.279 56.400 0.144 0.000 0.867 152 E CB 0.172 29.922 29.700 0.083 0.000 0.858 152 E HN 0.429 nan 8.360 nan 0.000 0.513 153 Y N 2.518 122.935 120.300 0.195 0.000 2.721 153 Y HA -0.035 4.535 4.550 0.034 0.000 0.329 153 Y C -0.183 175.868 175.900 0.252 0.000 1.211 153 Y CA -0.181 58.093 58.100 0.290 0.000 1.512 153 Y CB 0.158 38.782 38.460 0.273 0.000 1.249 153 Y HN -0.175 nan 8.280 nan 0.000 0.549 154 N N 8.611 127.045 118.700 -0.444 0.000 2.569 154 N HA 0.328 5.087 4.740 0.033 0.000 0.254 154 N C -2.365 172.583 175.510 -0.936 0.000 1.004 154 N CA -2.547 50.124 53.050 -0.632 0.000 0.904 154 N CB 1.788 39.939 38.487 -0.560 0.000 1.165 154 N HN 0.297 nan 8.380 nan 0.000 0.513 155 P HA -0.171 nan 4.420 nan 0.000 0.217 155 P C 1.135 178.293 177.300 -0.237 0.000 1.151 155 P CA 1.504 64.337 63.100 -0.445 0.000 0.849 155 P CB 0.283 31.910 31.700 -0.122 0.000 0.787 156 S N -2.150 113.415 115.700 -0.226 0.000 2.496 156 S HA -0.018 4.472 4.470 0.033 0.000 0.224 156 S C 1.829 176.344 174.600 -0.143 0.000 0.996 156 S CA 0.818 58.971 58.200 -0.078 0.000 0.927 156 S CB -0.426 62.730 63.200 -0.074 0.000 0.774 156 S HN 0.024 nan 8.310 nan 0.000 0.524 157 E N 0.570 120.490 120.200 -0.467 0.000 2.290 157 E HA 0.237 4.607 4.350 0.033 0.000 0.199 157 E C -0.329 175.831 176.600 -0.734 0.000 0.912 157 E CA 0.284 56.359 56.400 -0.541 0.000 0.924 157 E CB 0.368 29.688 29.700 -0.634 0.000 0.901 157 E HN 0.749 nan 8.360 nan 0.000 0.487 158 H N -0.496 118.209 119.070 -0.608 0.000 2.641 158 H HA 0.282 4.858 4.556 0.033 0.000 0.295 158 H C -0.173 174.952 175.328 -0.338 0.000 1.070 158 H CA -0.149 55.678 56.048 -0.368 0.000 1.257 158 H CB 0.878 30.592 29.762 -0.079 0.000 1.393 158 H HN 0.214 nan 8.280 nan 0.000 0.464 159 H N 1.107 120.305 119.070 0.213 0.000 2.788 159 H HA 0.202 4.778 4.556 0.033 0.000 0.262 159 H C -0.064 175.336 175.328 0.120 0.000 0.968 159 H CA -0.057 56.077 56.048 0.143 0.000 1.218 159 H CB 1.115 30.917 29.762 0.067 0.000 1.443 159 H HN 0.252 nan 8.280 nan 0.000 0.478 160 V N 3.044 123.077 119.914 0.198 0.000 2.376 160 V HA 0.354 4.494 4.120 0.033 0.000 0.287 160 V C -0.435 175.726 176.094 0.112 0.000 1.015 160 V CA -0.788 61.598 62.300 0.143 0.000 0.834 160 V CB 1.580 33.486 31.823 0.138 0.000 1.001 160 V HN 0.202 nan 8.190 nan 0.000 0.428 161 V N 2.132 122.099 119.914 0.087 0.000 3.074 161 V HA 0.909 5.049 4.120 0.033 0.000 0.314 161 V C -0.290 175.826 176.094 0.038 0.000 1.117 161 V CA -0.637 61.691 62.300 0.048 0.000 1.014 161 V CB 2.252 34.099 31.823 0.042 0.000 1.057 161 V HN 0.719 nan 8.190 nan 0.000 0.438 162 S N 1.009 116.723 115.700 0.023 0.000 2.482 162 S HA 0.461 4.951 4.470 0.033 0.000 0.303 162 S C 0.232 174.848 174.600 0.026 0.000 1.091 162 S CA -0.479 57.744 58.200 0.039 0.000 1.057 162 S CB 1.310 64.538 63.200 0.047 0.000 1.031 162 S HN 0.967 nan 8.310 nan 0.000 0.485 163 N N 3.027 121.756 118.700 0.048 0.000 2.314 163 N HA 0.384 5.144 4.740 0.033 0.000 0.200 163 N C 0.634 176.241 175.510 0.162 0.000 1.135 163 N CA 0.784 53.855 53.050 0.036 0.000 0.835 163 N CB -0.268 38.165 38.487 -0.090 0.000 0.989 163 N HN 0.977 nan 8.380 nan 0.000 0.478 164 A N -0.669 122.236 122.820 0.141 0.000 6.082 164 A HA -0.191 4.149 4.320 0.033 0.000 0.269 164 A C 0.305 177.980 177.584 0.151 0.000 2.078 164 A CA 0.758 52.868 52.037 0.122 0.000 0.711 164 A CB -2.067 16.977 19.000 0.072 0.000 1.114 164 A HN 0.781 nan 8.150 nan 0.000 0.371 165 S N -1.481 114.228 115.700 0.015 0.000 2.664 165 S HA 0.514 5.004 4.470 0.033 0.000 0.304 165 S C 1.385 175.845 174.600 -0.234 0.000 1.099 165 S CA 0.202 58.280 58.200 -0.204 0.000 1.003 165 S CB 1.007 64.132 63.200 -0.124 0.000 1.092 165 S HN 2.416 nan 8.310 nan 0.000 0.525 166 C N 0.184 119.214 119.300 -0.450 0.000 2.413 166 C HA -0.037 4.443 4.460 0.033 0.000 0.277 166 C C 2.431 177.354 174.990 -0.112 0.000 1.265 166 C CA 1.324 60.277 59.018 -0.108 0.000 1.752 166 C CB -2.290 25.477 27.740 0.044 0.000 1.998 166 C HN 0.900 nan 8.230 nan 0.000 0.489 167 T N 1.310 115.814 114.554 -0.082 0.000 2.737 167 T HA -0.114 4.256 4.350 0.033 0.000 0.265 167 T C 1.884 176.425 174.700 -0.266 0.000 1.038 167 T CA 2.348 64.290 62.100 -0.263 0.000 1.144 167 T CB -0.738 68.146 68.868 0.028 0.000 0.866 167 T HN 0.694 nan 8.240 nan 0.000 0.434 168 T N 2.543 117.018 114.554 -0.131 0.000 2.759 168 T HA -0.100 4.270 4.350 0.033 0.000 0.269 168 T C 1.936 176.578 174.700 -0.097 0.000 1.042 168 T CA 0.878 62.923 62.100 -0.093 0.000 1.140 168 T CB -0.350 68.493 68.868 -0.042 0.000 0.864 168 T HN 0.390 nan 8.240 nan 0.000 0.455 169 N N 0.266 118.922 118.700 -0.073 0.000 2.381 169 N HA -0.071 4.689 4.740 0.033 0.000 0.182 169 N C 2.070 177.508 175.510 -0.121 0.000 1.025 169 N CA 0.657 53.682 53.050 -0.041 0.000 0.888 169 N CB -0.238 38.301 38.487 0.087 0.000 0.965 169 N HN 0.395 nan 8.380 nan 0.000 0.438 170 C N 0.288 119.408 119.300 -0.299 0.000 2.500 170 C HA 0.075 4.555 4.460 0.033 0.000 0.279 170 C C 2.629 177.491 174.990 -0.213 0.000 1.288 170 C CA 0.105 58.911 59.018 -0.354 0.000 1.710 170 C CB -1.006 26.204 27.740 -0.882 0.000 2.052 170 C HN 0.331 nan 8.230 nan 0.000 0.488 171 L N 2.097 123.193 121.223 -0.212 0.000 2.044 171 L HA 0.206 4.566 4.340 0.033 0.000 0.205 171 L C 2.639 179.450 176.870 -0.099 0.000 1.075 171 L CA 2.519 57.275 54.840 -0.141 0.000 0.747 171 L CB -1.145 40.838 42.059 -0.126 0.000 0.903 171 L HN 0.339 nan 8.230 nan 0.000 0.435 172 A N 0.142 122.913 122.820 -0.081 0.000 1.908 172 A HA -0.120 4.220 4.320 0.033 0.000 0.218 172 A C 0.090 177.671 177.584 -0.006 0.000 1.181 172 A CA 1.977 53.986 52.037 -0.045 0.000 0.627 172 A CB -2.056 16.917 19.000 -0.046 0.000 0.818 172 A HN 0.445 nan 8.150 nan 0.000 0.445 173 P HA -0.147 nan 4.420 nan 0.000 0.216 173 P C 1.322 178.640 177.300 0.030 0.000 1.150 173 P CA 0.880 64.008 63.100 0.046 0.000 0.837 173 P CB -0.057 31.655 31.700 0.020 0.000 0.786 174 I N -1.123 119.419 120.570 -0.046 0.000 2.163 174 I HA -0.153 4.037 4.170 0.033 0.000 0.240 174 I C 2.247 178.273 176.117 -0.152 0.000 1.081 174 I CA 1.571 62.799 61.300 -0.121 0.000 1.353 174 I CB -1.592 36.319 38.000 -0.148 0.000 1.054 174 I HN -0.126 nan 8.210 nan 0.000 0.407 175 V N 0.660 120.496 119.914 -0.130 0.000 2.407 175 V HA -0.293 3.847 4.120 0.033 0.000 0.248 175 V C 2.592 178.664 176.094 -0.037 0.000 1.055 175 V CA 1.862 64.076 62.300 -0.143 0.000 1.049 175 V CB -1.132 30.624 31.823 -0.111 0.000 0.662 175 V HN 0.501 nan 8.190 nan 0.000 0.455 176 H N 0.032 119.066 119.070 -0.060 0.000 2.319 176 H HA -0.164 4.412 4.556 0.033 0.000 0.299 176 H C 2.303 177.652 175.328 0.035 0.000 1.092 176 H CA 2.240 58.286 56.048 -0.003 0.000 1.302 176 H CB 0.181 29.961 29.762 0.029 0.000 1.373 176 H HN 0.289 nan 8.280 nan 0.000 0.497 177 V N 1.401 121.292 119.914 -0.039 0.000 2.343 177 V HA -0.264 3.876 4.120 0.033 0.000 0.247 177 V C 2.930 179.019 176.094 -0.008 0.000 1.051 177 V CA 1.517 63.796 62.300 -0.036 0.000 1.036 177 V CB -0.556 31.241 31.823 -0.043 0.000 0.654 177 V HN 0.350 nan 8.190 nan 0.000 0.451 178 L N -0.595 120.581 121.223 -0.079 0.000 2.083 178 L HA -0.153 4.207 4.340 0.033 0.000 0.209 178 L C 2.400 179.338 176.870 0.115 0.000 1.083 178 L CA 1.134 55.968 54.840 -0.010 0.000 0.752 178 L CB -0.649 41.248 42.059 -0.269 0.000 0.899 178 L HN 0.203 nan 8.230 nan 0.000 0.433 179 V N -0.239 119.675 119.914 0.001 0.000 2.346 179 V HA -0.231 3.908 4.120 0.033 0.000 0.244 179 V C 2.494 178.563 176.094 -0.041 0.000 1.037 179 V CA 1.662 63.961 62.300 -0.002 0.000 1.029 179 V CB -0.412 31.406 31.823 -0.008 0.000 0.663 179 V HN 0.390 nan 8.190 nan 0.000 0.454 180 K N 0.052 120.372 120.400 -0.134 0.000 2.103 180 K HA -0.185 4.155 4.320 0.033 0.000 0.207 180 K C 1.753 178.286 176.600 -0.111 0.000 1.048 180 K CA 1.443 57.613 56.287 -0.194 0.000 0.930 180 K CB 0.014 32.266 32.500 -0.413 0.000 0.716 180 K HN 0.354 nan 8.250 nan 0.000 0.444 181 E N -0.762 119.427 120.200 -0.019 0.000 2.465 181 E HA 0.050 4.420 4.350 0.033 0.000 0.191 181 E C 0.728 177.196 176.600 -0.220 0.000 1.053 181 E CA 0.675 57.059 56.400 -0.026 0.000 0.869 181 E CB 0.857 30.667 29.700 0.185 0.000 0.977 181 E HN 0.583 nan 8.360 nan 0.000 0.483 182 G N 0.947 109.664 108.800 -0.138 0.000 2.141 182 G HA2 -0.313 3.667 3.960 0.033 0.000 0.242 182 G HA3 -0.313 3.667 3.960 0.033 0.000 0.242 182 G C 0.693 175.461 174.900 -0.220 0.000 0.982 182 G CA 0.340 45.327 45.100 -0.189 0.000 0.662 182 G HN 0.300 nan 8.290 nan 0.000 0.527 183 F N 1.035 120.983 119.950 -0.003 0.000 2.187 183 F HA 0.383 4.930 4.527 0.033 0.000 0.295 183 F C 2.112 177.960 175.800 0.081 0.000 1.091 183 F CA 1.774 59.800 58.000 0.044 0.000 1.308 183 F CB -0.366 38.667 39.000 0.054 0.000 1.030 183 F HN 1.005 nan 8.300 nan 0.000 0.487 184 G N 0.277 109.222 108.800 0.241 0.000 2.755 184 G HA2 -0.060 3.919 3.960 0.033 0.000 0.686 184 G HA3 -0.060 3.919 3.960 0.033 0.000 0.686 184 G C -1.275 173.753 174.900 0.213 0.000 1.427 184 G CA -0.688 44.510 45.100 0.163 0.000 0.873 184 G HN 0.194 nan 8.290 nan 0.000 0.580 185 V N 2.005 122.004 119.914 0.143 0.000 2.443 185 V HA 0.446 4.586 4.120 0.033 0.000 0.293 185 V C 1.166 177.350 176.094 0.151 0.000 1.021 185 V CA 0.413 62.824 62.300 0.185 0.000 0.848 185 V CB 1.298 33.145 31.823 0.040 0.000 0.998 185 V HN 1.050 nan 8.190 nan 0.000 0.424 186 Q N 3.331 123.239 119.800 0.179 0.000 2.033 186 Q HA 0.067 4.427 4.340 0.033 0.000 0.196 186 Q C 0.208 176.267 176.000 0.098 0.000 0.970 186 Q CA 1.252 57.125 55.803 0.116 0.000 0.828 186 Q CB 0.511 29.313 28.738 0.106 0.000 0.895 186 Q HN 0.777 nan 8.270 nan 0.000 0.440 187 T N -0.787 113.837 114.554 0.117 0.000 2.932 187 T HA 0.661 5.031 4.350 0.033 0.000 0.318 187 T C -1.080 173.685 174.700 0.109 0.000 1.265 187 T CA -0.318 61.834 62.100 0.087 0.000 1.036 187 T CB 1.848 70.756 68.868 0.068 0.000 1.209 187 T HN 0.336 nan 8.240 nan 0.000 0.484 188 G N 1.264 110.110 108.800 0.077 0.000 2.719 188 G HA2 0.697 4.677 3.960 0.033 0.000 0.298 188 G HA3 0.697 4.677 3.960 0.033 0.000 0.298 188 G C -1.927 172.996 174.900 0.038 0.000 1.411 188 G CA -0.638 44.509 45.100 0.079 0.000 0.991 188 G HN 0.703 nan 8.290 nan 0.000 0.509 189 L N 1.646 122.886 121.223 0.029 0.000 2.381 189 L HA 0.635 4.995 4.340 0.033 0.000 0.274 189 L C 0.039 176.924 176.870 0.026 0.000 0.988 189 L CA -0.888 53.967 54.840 0.025 0.000 0.824 189 L CB 2.253 44.332 42.059 0.033 0.000 1.263 189 L HN 0.764 nan 8.230 nan 0.000 0.410 190 M N 1.746 121.358 119.600 0.021 0.000 2.336 190 M HA 0.655 5.155 4.480 0.033 0.000 0.342 190 M C -0.987 175.340 176.300 0.046 0.000 1.128 190 M CA 0.148 55.461 55.300 0.022 0.000 1.016 190 M CB 2.014 34.614 32.600 -0.001 0.000 1.665 190 M HN 0.334 nan 8.290 nan 0.000 0.445 191 T N 2.097 116.691 114.554 0.067 0.000 2.812 191 T HA 0.451 4.821 4.350 0.033 0.000 0.282 191 T C -0.798 173.969 174.700 0.111 0.000 0.990 191 T CA -0.524 61.650 62.100 0.123 0.000 0.960 191 T CB 1.565 70.548 68.868 0.193 0.000 0.948 191 T HN 0.802 nan 8.240 nan 0.000 0.438 192 T N 3.340 117.979 114.554 0.142 0.000 2.794 192 T HA 0.597 4.967 4.350 0.033 0.000 0.280 192 T C -0.388 174.434 174.700 0.204 0.000 0.987 192 T CA -0.649 61.551 62.100 0.168 0.000 0.993 192 T CB -0.048 68.974 68.868 0.256 0.000 0.939 192 T HN 0.337 nan 8.240 nan 0.000 0.449 193 I N 6.331 126.971 120.570 0.116 0.000 2.297 193 I HA 0.336 4.526 4.170 0.033 0.000 0.291 193 I C 0.368 176.525 176.117 0.066 0.000 1.033 193 I CA -0.380 60.986 61.300 0.109 0.000 1.253 193 I CB 0.570 38.570 38.000 0.001 0.000 1.396 193 I HN 0.553 nan 8.210 nan 0.000 0.476 194 H N 5.013 124.102 119.070 0.031 0.000 2.529 194 H HA 0.457 5.033 4.556 0.033 0.000 0.348 194 H C -0.530 174.778 175.328 -0.034 0.000 1.079 194 H CA -0.509 55.528 56.048 -0.017 0.000 1.198 194 H CB 1.852 31.633 29.762 0.031 0.000 1.521 194 H HN 0.494 nan 8.280 nan 0.000 0.514 195 S N 3.583 119.229 115.700 -0.090 0.000 2.563 195 S HA 0.006 4.496 4.470 0.033 0.000 0.284 195 S C -0.249 174.415 174.600 0.107 0.000 1.331 195 S CA -0.271 57.866 58.200 -0.105 0.000 1.047 195 S CB -0.097 62.951 63.200 -0.253 0.000 0.859 195 S HN 0.456 nan 8.310 nan 0.000 0.514 196 Y N 0.723 121.106 120.300 0.138 0.000 2.385 196 Y HA 0.535 5.104 4.550 0.032 0.000 0.346 196 Y C 0.779 176.748 175.900 0.114 0.000 1.270 196 Y CA -0.821 57.349 58.100 0.116 0.000 1.472 196 Y CB -0.462 38.042 38.460 0.074 0.000 1.354 196 Y HN 0.638 nan 8.280 nan 0.000 0.611 197 T N -2.837 111.937 114.554 0.366 0.000 2.716 197 T HA 0.677 5.047 4.350 0.033 0.000 0.286 197 T C 0.836 175.651 174.700 0.190 0.000 1.052 197 T CA -0.605 61.642 62.100 0.245 0.000 1.024 197 T CB 1.163 70.126 68.868 0.158 0.000 1.349 197 T HN 0.930 nan 8.240 nan 0.000 0.525 198 A N 0.607 123.510 122.820 0.137 0.000 2.019 198 A HA 0.019 4.359 4.320 0.033 0.000 0.219 198 A C 2.398 180.023 177.584 0.068 0.000 1.164 198 A CA 2.358 54.455 52.037 0.099 0.000 0.644 198 A CB -1.756 17.297 19.000 0.088 0.000 0.805 198 A HN 1.214 nan 8.150 nan 0.000 0.449 199 T N -2.220 112.370 114.554 0.060 0.000 3.007 199 T HA -0.033 4.337 4.350 0.033 0.000 0.270 199 T C 1.000 175.720 174.700 0.032 0.000 1.107 199 T CA 0.837 62.960 62.100 0.038 0.000 1.118 199 T CB -0.292 68.592 68.868 0.026 0.000 0.889 199 T HN 0.604 nan 8.240 nan 0.000 0.506 200 Q N 0.666 120.490 119.800 0.041 0.000 2.316 200 Q HA 0.400 4.760 4.340 0.033 0.000 0.215 200 Q C -0.336 175.655 176.000 -0.015 0.000 1.020 200 Q CA -0.609 55.205 55.803 0.019 0.000 0.970 200 Q CB 0.608 29.368 28.738 0.037 0.000 1.187 200 Q HN 0.169 nan 8.270 nan 0.000 0.546 201 K N 0.718 121.096 120.400 -0.036 0.000 2.207 201 K HA 0.190 4.530 4.320 0.033 0.000 0.255 201 K C 0.780 177.327 176.600 -0.089 0.000 0.941 201 K CA -0.190 56.068 56.287 -0.048 0.000 0.825 201 K CB 1.679 34.161 32.500 -0.029 0.000 1.119 201 K HN 0.799 nan 8.250 nan 0.000 0.430 202 T N -1.875 112.628 114.554 -0.086 0.000 2.708 202 T HA -0.076 4.293 4.350 0.033 0.000 0.266 202 T C 1.288 175.945 174.700 -0.073 0.000 1.037 202 T CA 1.079 63.118 62.100 -0.101 0.000 1.146 202 T CB -0.371 68.455 68.868 -0.069 0.000 0.865 202 T HN 0.434 nan 8.240 nan 0.000 0.435 203 V N -1.349 118.536 119.914 -0.049 0.000 3.113 203 V HA 0.586 4.726 4.120 0.033 0.000 0.316 203 V C -1.172 174.903 176.094 -0.031 0.000 1.125 203 V CA -1.558 60.721 62.300 -0.035 0.000 1.026 203 V CB 1.516 33.322 31.823 -0.028 0.000 1.080 203 V HN 0.019 nan 8.190 nan 0.000 0.444 204 D N 1.936 122.321 120.400 -0.026 0.000 2.520 204 D HA 0.494 5.154 4.640 0.033 0.000 0.243 204 D C 0.357 176.637 176.300 -0.034 0.000 1.160 204 D CA 1.567 55.550 54.000 -0.027 0.000 0.877 204 D CB 0.821 41.605 40.800 -0.027 0.000 1.150 204 D HN 1.129 nan 8.370 nan 0.000 0.494 205 G N 0.346 109.125 108.800 -0.036 0.000 2.766 205 G HA2 0.444 4.424 3.960 0.033 0.000 0.288 205 G HA3 0.444 4.424 3.960 0.033 0.000 0.288 205 G C -0.841 174.030 174.900 -0.049 0.000 1.408 205 G CA -0.621 44.456 45.100 -0.039 0.000 0.852 205 G HN 0.326 nan 8.290 nan 0.000 0.487 206 V N 0.723 120.606 119.914 -0.051 0.000 2.529 206 V HA 0.451 4.591 4.120 0.033 0.000 0.292 206 V C 0.556 176.633 176.094 -0.028 0.000 1.028 206 V CA 0.599 62.863 62.300 -0.060 0.000 1.074 206 V CB 1.217 33.007 31.823 -0.054 0.000 0.958 206 V HN 0.740 nan 8.190 nan 0.000 0.481 207 S N 4.120 119.808 115.700 -0.021 0.000 2.413 207 S HA 0.228 4.718 4.470 0.033 0.000 0.170 207 S C 0.443 175.111 174.600 0.114 0.000 1.294 207 S CA -0.518 57.707 58.200 0.040 0.000 1.201 207 S CB 1.087 64.318 63.200 0.053 0.000 1.328 207 S HN 0.394 nan 8.310 nan 0.000 0.418 208 V N 4.220 124.196 119.914 0.103 0.000 2.594 208 V HA -0.039 4.101 4.120 0.033 0.000 0.253 208 V C 2.096 178.344 176.094 0.256 0.000 1.069 208 V CA 1.548 63.957 62.300 0.182 0.000 1.082 208 V CB -0.247 31.641 31.823 0.108 0.000 0.680 208 V HN 0.658 nan 8.190 nan 0.000 0.469 209 K N -0.421 120.073 120.400 0.157 0.000 2.374 209 K HA 0.108 4.448 4.320 0.033 0.000 0.196 209 K C 0.025 176.675 176.600 0.084 0.000 1.023 209 K CA 0.233 56.579 56.287 0.099 0.000 1.103 209 K CB 0.380 32.910 32.500 0.050 0.000 0.848 209 K HN 0.317 nan 8.250 nan 0.000 0.528 210 D N -0.795 119.702 120.400 0.162 0.000 2.634 210 D HA 0.032 4.692 4.640 0.033 0.000 0.236 210 D C 0.145 176.591 176.300 0.244 0.000 1.323 210 D CA -0.430 53.644 54.000 0.123 0.000 0.884 210 D CB -0.062 40.774 40.800 0.060 0.000 1.496 210 D HN -0.169 nan 8.370 nan 0.000 0.525 211 W N 2.364 123.655 121.300 -0.015 0.000 2.333 211 W HA -0.042 4.638 4.660 0.033 0.000 0.316 211 W C 2.111 178.624 176.519 -0.009 0.000 1.215 211 W CA 0.696 58.035 57.345 -0.010 0.000 1.278 211 W CB -0.697 28.758 29.460 -0.008 0.000 1.154 211 W HN 0.390 nan 8.180 nan 0.000 0.486 212 R N -0.563 120.067 120.500 0.217 0.000 2.091 212 R HA -0.118 4.242 4.340 0.033 0.000 0.238 212 R C 2.385 178.735 176.300 0.083 0.000 1.136 212 R CA 1.559 57.730 56.100 0.117 0.000 0.959 212 R CB -1.402 28.938 30.300 0.066 0.000 0.856 212 R HN 0.261 nan 8.270 nan 0.000 0.437 213 G N 0.118 108.963 108.800 0.074 0.000 2.586 213 G HA2 -0.156 3.824 3.960 0.033 0.000 0.215 213 G HA3 -0.156 3.824 3.960 0.033 0.000 0.215 213 G C 1.242 176.169 174.900 0.045 0.000 1.128 213 G CA 0.678 45.808 45.100 0.050 0.000 0.774 213 G HN 0.466 nan 8.290 nan 0.000 0.543 214 G N -0.172 108.660 108.800 0.053 0.000 2.777 214 G HA2 0.076 4.056 3.960 0.033 0.000 0.211 214 G HA3 0.076 4.056 3.960 0.033 0.000 0.211 214 G C 0.960 175.864 174.900 0.006 0.000 1.149 214 G CA -0.464 44.649 45.100 0.021 0.000 0.785 214 G HN 0.188 nan 8.290 nan 0.000 0.536 215 R N 0.565 121.077 120.500 0.020 0.000 2.531 215 R HA 0.453 4.813 4.340 0.033 0.000 0.273 215 R C 0.336 176.636 176.300 0.001 0.000 1.070 215 R CA -0.396 55.712 56.100 0.013 0.000 1.112 215 R CB 0.465 30.784 30.300 0.031 0.000 1.049 215 R HN 0.071 nan 8.270 nan 0.000 0.508 216 A N 1.631 124.446 122.820 -0.009 0.000 2.553 216 A HA 0.177 4.517 4.320 0.033 0.000 0.258 216 A C 1.334 178.898 177.584 -0.032 0.000 1.069 216 A CA 0.752 52.772 52.037 -0.029 0.000 0.767 216 A CB -0.085 18.901 19.000 -0.023 0.000 0.997 216 A HN 0.854 nan 8.150 nan 0.000 0.512 217 A N 3.250 126.017 122.820 -0.088 0.000 1.897 217 A HA 0.233 4.573 4.320 0.033 0.000 0.215 217 A C 2.078 179.626 177.584 -0.059 0.000 1.181 217 A CA 1.689 53.669 52.037 -0.095 0.000 0.620 217 A CB -0.457 18.392 19.000 -0.252 0.000 0.821 217 A HN 1.729 nan 8.150 nan 0.000 0.443 218 A N -0.402 122.327 122.820 -0.152 0.000 2.278 218 A HA 0.382 4.722 4.320 0.033 0.000 0.212 218 A C 1.282 178.905 177.584 0.065 0.000 1.213 218 A CA 1.021 53.057 52.037 -0.002 0.000 0.840 218 A CB -0.483 18.478 19.000 -0.066 0.000 0.866 218 A HN 1.126 nan 8.150 nan 0.000 0.489 219 V N -4.426 115.513 119.914 0.043 0.000 3.337 219 V HA 0.382 4.522 4.120 0.033 0.000 0.307 219 V C -0.461 175.667 176.094 0.056 0.000 1.505 219 V CA -0.677 61.652 62.300 0.048 0.000 1.072 219 V CB -0.575 31.263 31.823 0.026 0.000 0.929 219 V HN 0.285 nan 8.190 nan 0.000 0.455 220 N N 0.825 119.569 118.700 0.073 0.000 2.240 220 N HA 0.645 5.405 4.740 0.033 0.000 0.302 220 N C -1.165 174.411 175.510 0.111 0.000 1.106 220 N CA -0.413 52.685 53.050 0.081 0.000 0.778 220 N CB 2.912 41.441 38.487 0.070 0.000 1.431 220 N HN 0.199 nan 8.380 nan 0.000 0.479 221 I N 2.176 122.815 120.570 0.115 0.000 2.325 221 I HA 0.330 4.520 4.170 0.033 0.000 0.291 221 I C 0.035 176.260 176.117 0.180 0.000 1.019 221 I CA -0.151 61.245 61.300 0.160 0.000 1.302 221 I CB 0.581 38.671 38.000 0.150 0.000 1.401 221 I HN 0.253 nan 8.210 nan 0.000 0.485 222 I N 8.773 129.452 120.570 0.182 0.000 2.437 222 I HA 0.323 4.513 4.170 0.033 0.000 0.279 222 I C -2.361 173.788 176.117 0.055 0.000 1.028 222 I CA -2.013 59.357 61.300 0.116 0.000 1.142 222 I CB 1.337 39.390 38.000 0.088 0.000 1.266 222 I HN 0.243 nan 8.210 nan 0.000 0.461 223 P HA 0.139 nan 4.420 nan 0.000 0.272 223 P C -0.543 176.631 177.300 -0.210 0.000 1.223 223 P CA -0.131 62.785 63.100 -0.306 0.000 0.784 223 P CB 0.992 32.510 31.700 -0.303 0.000 0.923 224 S N 0.079 115.614 115.700 -0.275 0.000 2.541 224 S HA 0.526 5.016 4.470 0.033 0.000 0.271 224 S C -0.649 173.843 174.600 -0.181 0.000 1.133 224 S CA -0.565 57.530 58.200 -0.175 0.000 0.876 224 S CB 0.598 63.720 63.200 -0.130 0.000 1.105 224 S HN 0.530 nan 8.310 nan 0.000 0.470 225 T N 1.115 115.591 114.554 -0.130 0.000 2.856 225 T HA 0.556 4.926 4.350 0.033 0.000 0.306 225 T C 0.253 174.898 174.700 -0.091 0.000 1.062 225 T CA -0.261 61.776 62.100 -0.105 0.000 1.083 225 T CB 1.126 69.944 68.868 -0.083 0.000 0.984 225 T HN 0.697 nan 8.240 nan 0.000 0.542 226 T N -0.755 113.755 114.554 -0.072 0.000 2.894 226 T HA 0.594 4.964 4.350 0.033 0.000 0.309 226 T C 1.010 175.684 174.700 -0.042 0.000 1.208 226 T CA -0.125 61.940 62.100 -0.058 0.000 1.016 226 T CB 1.273 70.111 68.868 -0.052 0.000 1.192 226 T HN 0.865 nan 8.240 nan 0.000 0.491 227 G N 0.834 109.612 108.800 -0.037 0.000 3.042 227 G HA2 0.371 4.351 3.960 0.033 0.000 0.212 227 G HA3 0.371 4.351 3.960 0.033 0.000 0.212 227 G C 1.527 176.411 174.900 -0.026 0.000 1.166 227 G CA 0.723 45.806 45.100 -0.028 0.000 0.767 227 G HN 0.963 nan 8.290 nan 0.000 0.546 228 A N 1.284 124.087 122.820 -0.028 0.000 1.908 228 A HA 0.220 4.560 4.320 0.033 0.000 0.218 228 A C 2.720 180.284 177.584 -0.034 0.000 1.181 228 A CA 2.204 54.222 52.037 -0.032 0.000 0.627 228 A CB -0.568 18.413 19.000 -0.031 0.000 0.818 228 A HN 0.627 nan 8.150 nan 0.000 0.445 229 A N -0.486 122.317 122.820 -0.029 0.000 1.897 229 A HA -0.059 4.281 4.320 0.033 0.000 0.215 229 A C 2.094 179.665 177.584 -0.022 0.000 1.181 229 A CA 1.529 53.549 52.037 -0.028 0.000 0.620 229 A CB -0.357 18.630 19.000 -0.021 0.000 0.821 229 A HN 0.503 nan 8.150 nan 0.000 0.443 230 K N -0.136 120.253 120.400 -0.018 0.000 2.097 230 K HA -0.079 4.260 4.320 0.033 0.000 0.206 230 K C 2.160 178.753 176.600 -0.013 0.000 1.049 230 K CA 1.096 57.375 56.287 -0.013 0.000 0.933 230 K CB -0.297 32.196 32.500 -0.012 0.000 0.717 230 K HN 0.436 nan 8.250 nan 0.000 0.442 231 A N 1.010 123.821 122.820 -0.016 0.000 2.067 231 A HA -0.087 4.253 4.320 0.033 0.000 0.219 231 A C 2.233 179.807 177.584 -0.016 0.000 1.158 231 A CA 1.005 53.034 52.037 -0.014 0.000 0.661 231 A CB -0.447 18.544 19.000 -0.014 0.000 0.801 231 A HN 0.067 nan 8.150 nan 0.000 0.452 232 V N 0.002 119.903 119.914 -0.021 0.000 2.469 232 V HA -0.219 3.921 4.120 0.033 0.000 0.251 232 V C 2.736 178.822 176.094 -0.013 0.000 1.064 232 V CA 1.769 64.055 62.300 -0.023 0.000 1.066 232 V CB -1.316 30.488 31.823 -0.032 0.000 0.667 232 V HN 0.628 nan 8.190 nan 0.000 0.461 233 G N -0.772 108.023 108.800 -0.009 0.000 2.462 233 G HA2 -0.280 3.700 3.960 0.033 0.000 0.220 233 G HA3 -0.280 3.700 3.960 0.033 0.000 0.220 233 G C 1.527 176.427 174.900 -0.001 0.000 1.121 233 G CA 0.942 46.040 45.100 -0.003 0.000 0.758 233 G HN 0.491 nan 8.290 nan 0.000 0.559 234 M N 0.180 119.777 119.600 -0.005 0.000 2.514 234 M HA 0.090 4.590 4.480 0.033 0.000 0.258 234 M C 2.249 178.544 176.300 -0.009 0.000 1.119 234 M CA 0.563 55.859 55.300 -0.005 0.000 1.111 234 M CB 0.558 33.155 32.600 -0.006 0.000 1.390 234 M HN 0.225 nan 8.290 nan 0.000 0.475 235 V N -3.282 116.624 119.914 -0.012 0.000 3.621 235 V HA 0.290 4.430 4.120 0.033 0.000 0.263 235 V C 0.856 176.944 176.094 -0.010 0.000 1.272 235 V CA 0.126 62.415 62.300 -0.019 0.000 1.080 235 V CB 0.118 31.921 31.823 -0.033 0.000 0.816 235 V HN 0.272 nan 8.190 nan 0.000 0.451 236 I N 1.203 121.775 120.570 0.003 0.000 2.782 236 I HA 0.357 4.547 4.170 0.033 0.000 0.279 236 I C -2.095 174.032 176.117 0.017 0.000 1.247 236 I CA -1.592 59.722 61.300 0.023 0.000 1.062 236 I CB 1.716 39.739 38.000 0.038 0.000 1.421 236 I HN 0.006 nan 8.210 nan 0.000 0.558 237 P HA -0.206 nan 4.420 nan 0.000 0.220 237 P C 1.717 179.025 177.300 0.014 0.000 1.144 237 P CA 1.325 64.432 63.100 0.012 0.000 0.800 237 P CB 0.174 31.882 31.700 0.013 0.000 0.772 238 S N -1.676 114.035 115.700 0.017 0.000 2.481 238 S HA -0.096 4.393 4.470 0.033 0.000 0.231 238 S C 1.685 176.296 174.600 0.017 0.000 0.996 238 S CA 1.514 59.725 58.200 0.017 0.000 0.942 238 S CB -1.646 61.565 63.200 0.019 0.000 0.768 238 S HN 0.291 nan 8.310 nan 0.000 0.520 239 T N -2.222 112.340 114.554 0.014 0.000 3.107 239 T HA 0.213 4.583 4.350 0.033 0.000 0.249 239 T C 0.536 175.242 174.700 0.009 0.000 1.096 239 T CA -0.243 61.864 62.100 0.010 0.000 1.012 239 T CB -0.391 68.477 68.868 -0.000 0.000 0.977 239 T HN 0.306 nan 8.240 nan 0.000 0.527 240 Q N 1.591 121.396 119.800 0.009 0.000 2.320 240 Q HA 0.368 4.728 4.340 0.033 0.000 0.311 240 Q C 1.460 177.466 176.000 0.010 0.000 1.083 240 Q CA 1.482 57.290 55.803 0.008 0.000 1.001 240 Q CB -0.533 28.210 28.738 0.008 0.000 1.074 240 Q HN 0.631 nan 8.270 nan 0.000 0.379 241 G N 3.829 112.634 108.800 0.008 0.000 2.179 241 G HA2 -0.348 3.632 3.960 0.033 0.000 0.260 241 G HA3 -0.348 3.632 3.960 0.033 0.000 0.260 241 G C 0.600 175.509 174.900 0.015 0.000 0.977 241 G CA 0.582 45.688 45.100 0.010 0.000 0.641 241 G HN 0.632 nan 8.290 nan 0.000 0.533 242 K N -1.030 119.380 120.400 0.017 0.000 2.353 242 K HA 0.469 4.809 4.320 0.033 0.000 0.195 242 K C -0.032 176.582 176.600 0.023 0.000 1.031 242 K CA 0.189 56.491 56.287 0.025 0.000 1.079 242 K CB 0.609 33.128 32.500 0.032 0.000 0.857 242 K HN 0.284 nan 8.250 nan 0.000 0.535 243 L N -0.113 121.117 121.223 0.012 0.000 2.410 243 L HA 0.396 4.756 4.340 0.033 0.000 0.270 243 L C -0.238 176.633 176.870 0.002 0.000 0.983 243 L CA -0.258 54.586 54.840 0.006 0.000 0.822 243 L CB 2.170 44.224 42.059 -0.008 0.000 1.285 243 L HN -0.189 nan 8.230 nan 0.000 0.409 244 T N 0.625 115.181 114.554 0.003 0.000 2.681 244 T HA 0.952 5.322 4.350 0.033 0.000 0.296 244 T C -0.928 173.772 174.700 -0.001 0.000 1.157 244 T CA -0.047 62.051 62.100 -0.003 0.000 1.025 244 T CB 1.878 70.743 68.868 -0.004 0.000 1.441 244 T HN 0.905 nan 8.240 nan 0.000 0.504 245 G N 0.483 109.279 108.800 -0.008 0.000 2.441 245 G HA2 0.574 4.554 3.960 0.033 0.000 0.294 245 G HA3 0.574 4.554 3.960 0.033 0.000 0.294 245 G C -1.488 173.397 174.900 -0.025 0.000 1.393 245 G CA -0.155 44.942 45.100 -0.005 0.000 0.796 245 G HN 1.042 nan 8.290 nan 0.000 0.494 246 M N -1.270 118.314 119.600 -0.027 0.000 2.755 246 M HA 0.885 5.385 4.480 0.033 0.000 0.273 246 M C -1.236 175.016 176.300 -0.080 0.000 1.278 246 M CA -0.887 54.359 55.300 -0.090 0.000 0.819 246 M CB 1.907 34.415 32.600 -0.154 0.000 1.694 246 M HN 1.017 nan 8.290 nan 0.000 0.460 247 S N -0.073 115.520 115.700 -0.179 0.000 2.548 247 S HA 0.831 5.321 4.470 0.033 0.000 0.286 247 S C -1.989 172.433 174.600 -0.297 0.000 1.098 247 S CA -0.566 57.575 58.200 -0.098 0.000 0.930 247 S CB 1.292 64.454 63.200 -0.064 0.000 1.070 247 S HN 0.557 nan 8.310 nan 0.000 0.480 248 F N 3.423 123.401 119.950 0.047 0.000 2.403 248 F HA 0.515 5.061 4.527 0.033 0.000 0.355 248 F C 0.768 176.613 175.800 0.074 0.000 1.119 248 F CA -0.913 57.116 58.000 0.048 0.000 1.007 248 F CB 1.226 40.249 39.000 0.039 0.000 1.194 248 F HN 0.273 nan 8.300 nan 0.000 0.443 249 R N 3.140 123.754 120.500 0.190 0.000 2.316 249 R HA 0.464 4.824 4.340 0.033 0.000 0.314 249 R C -0.430 175.992 176.300 0.205 0.000 1.069 249 R CA -0.282 55.929 56.100 0.184 0.000 0.959 249 R CB 1.054 31.431 30.300 0.128 0.000 0.987 249 R HN 0.548 nan 8.270 nan 0.000 0.446 250 V N 0.799 120.825 119.914 0.187 0.000 3.046 250 V HA 0.556 4.696 4.120 0.033 0.000 0.316 250 V C -2.429 173.770 176.094 0.175 0.000 1.104 250 V CA -2.759 59.638 62.300 0.161 0.000 1.006 250 V CB 2.412 34.300 31.823 0.109 0.000 1.058 250 V HN 0.432 nan 8.190 nan 0.000 0.440 251 P HA 0.205 nan 4.420 nan 0.000 0.232 251 P C -0.253 177.104 177.300 0.095 0.000 1.738 251 P CA 0.447 63.731 63.100 0.307 0.000 0.948 251 P CB -0.784 31.056 31.700 0.233 0.000 1.943 252 T N -2.906 111.528 114.554 -0.200 0.000 2.863 252 T HA 0.424 4.794 4.350 0.033 0.000 0.285 252 T C -2.220 171.997 174.700 -0.805 0.000 1.009 252 T CA -2.522 59.383 62.100 -0.324 0.000 0.989 252 T CB 2.387 71.157 68.868 -0.164 0.000 1.004 252 T HN -0.153 nan 8.240 nan 0.000 0.455 253 P HA 0.192 nan 4.420 nan 0.000 0.231 253 P C -0.206 176.919 177.300 -0.292 0.000 1.168 253 P CA 0.794 63.567 63.100 -0.544 0.000 0.779 253 P CB 0.168 31.790 31.700 -0.129 0.000 0.844 254 D N -2.062 118.194 120.400 -0.240 0.000 2.648 254 D HA 0.369 5.029 4.640 0.033 0.000 0.244 254 D C -1.577 174.634 176.300 -0.149 0.000 1.244 254 D CA -0.386 53.518 54.000 -0.160 0.000 0.772 254 D CB 1.476 42.214 40.800 -0.103 0.000 1.379 254 D HN -0.258 nan 8.370 nan 0.000 0.428 255 V N 0.580 120.401 119.914 -0.155 0.000 3.313 255 V HA 0.081 4.221 4.120 0.033 0.000 0.477 255 V C -0.620 175.330 176.094 -0.241 0.000 0.682 255 V CA 0.206 62.422 62.300 -0.140 0.000 2.019 255 V CB -0.980 30.856 31.823 0.021 0.000 2.473 255 V HN 0.665 nan 8.190 nan 0.000 0.500 256 S N 2.179 117.610 115.700 -0.448 0.000 2.651 256 S HA 0.912 5.402 4.470 0.033 0.000 0.279 256 S C -0.703 173.642 174.600 -0.425 0.000 1.148 256 S CA -0.295 57.549 58.200 -0.593 0.000 0.837 256 S CB 2.575 65.068 63.200 -1.178 0.000 1.138 256 S HN 1.688 nan 8.310 nan 0.000 0.478 257 V N 1.544 121.275 119.914 -0.305 0.000 2.808 257 V HA 0.629 4.769 4.120 0.033 0.000 0.308 257 V C -1.283 174.745 176.094 -0.111 0.000 1.099 257 V CA -0.493 61.579 62.300 -0.379 0.000 0.920 257 V CB 1.901 33.063 31.823 -1.102 0.000 1.014 257 V HN 0.706 nan 8.190 nan 0.000 0.425 258 V N 5.166 125.042 119.914 -0.063 0.000 2.465 258 V HA 0.431 4.571 4.120 0.033 0.000 0.279 258 V C -0.357 175.675 176.094 -0.103 0.000 1.045 258 V CA -0.186 62.090 62.300 -0.042 0.000 0.938 258 V CB 1.657 33.448 31.823 -0.053 0.000 0.986 258 V HN 0.953 nan 8.190 nan 0.000 0.467 259 D N 4.721 125.089 120.400 -0.053 0.000 2.464 259 D HA 0.313 4.973 4.640 0.033 0.000 0.243 259 D C -0.843 175.460 176.300 0.005 0.000 1.104 259 D CA -0.421 53.558 54.000 -0.035 0.000 0.883 259 D CB 1.223 42.004 40.800 -0.032 0.000 1.050 259 D HN 0.332 nan 8.370 nan 0.000 0.524 260 L N 3.426 124.657 121.223 0.014 0.000 2.264 260 L HA 0.547 4.907 4.340 0.033 0.000 0.289 260 L C -0.641 176.282 176.870 0.088 0.000 1.044 260 L CA 0.060 54.921 54.840 0.034 0.000 0.807 260 L CB 1.450 43.505 42.059 -0.005 0.000 1.192 260 L HN 0.218 nan 8.230 nan 0.000 0.425 261 T N 6.672 121.258 114.554 0.054 0.000 2.779 261 T HA 0.684 5.054 4.350 0.033 0.000 0.280 261 T C -0.775 173.921 174.700 -0.007 0.000 0.987 261 T CA -0.104 61.974 62.100 -0.037 0.000 0.966 261 T CB 0.635 69.422 68.868 -0.135 0.000 0.933 261 T HN 0.481 nan 8.240 nan 0.000 0.442 262 F N -0.283 119.478 119.950 -0.314 0.000 2.662 262 F HA 0.759 5.306 4.527 0.033 0.000 0.312 262 F C -0.571 175.080 175.800 -0.248 0.000 1.113 262 F CA -1.296 56.567 58.000 -0.227 0.000 0.951 262 F CB 0.877 39.822 39.000 -0.092 0.000 1.344 262 F HN 0.461 nan 8.300 nan 0.000 0.462 263 T N 0.928 115.381 114.554 -0.167 0.000 2.758 263 T HA 0.816 5.186 4.350 0.033 0.000 0.285 263 T C -0.013 174.738 174.700 0.085 0.000 0.981 263 T CA -0.262 61.735 62.100 -0.173 0.000 0.965 263 T CB 0.912 69.774 68.868 -0.011 0.000 0.927 263 T HN 1.131 nan 8.240 nan 0.000 0.448 264 A N 2.570 125.414 122.820 0.040 0.000 2.346 264 A HA 0.693 5.033 4.320 0.033 0.000 0.252 264 A C 1.518 179.236 177.584 0.222 0.000 1.089 264 A CA -0.269 51.962 52.037 0.323 0.000 0.797 264 A CB -0.247 18.985 19.000 0.387 0.000 1.047 264 A HN 1.373 nan 8.150 nan 0.000 0.494 265 A N 0.461 123.414 122.820 0.221 0.000 2.275 265 A HA 0.376 4.716 4.320 0.033 0.000 0.212 265 A C 0.871 178.522 177.584 0.112 0.000 1.201 265 A CA 0.717 52.838 52.037 0.140 0.000 0.843 265 A CB -0.210 18.859 19.000 0.115 0.000 0.873 265 A HN 0.910 nan 8.150 nan 0.000 0.492 266 R N -1.141 119.442 120.500 0.138 0.000 2.739 266 R HA 0.492 4.852 4.340 0.033 0.000 0.271 266 R C -2.114 174.271 176.300 0.143 0.000 1.010 266 R CA -0.887 55.277 56.100 0.106 0.000 0.897 266 R CB 0.430 30.768 30.300 0.064 0.000 1.236 266 R HN -0.105 nan 8.270 nan 0.000 0.466 267 D N 1.085 121.552 120.400 0.111 0.000 2.458 267 D HA 0.224 4.884 4.640 0.033 0.000 0.243 267 D C -0.213 176.187 176.300 0.166 0.000 1.146 267 D CA 0.857 54.939 54.000 0.137 0.000 0.877 267 D CB 1.563 42.418 40.800 0.092 0.000 1.176 267 D HN 0.578 nan 8.370 nan 0.000 0.461 268 T N -0.292 114.411 114.554 0.249 0.000 2.584 268 T HA 0.676 5.046 4.350 0.033 0.000 0.273 268 T C -1.352 173.494 174.700 0.244 0.000 0.978 268 T CA -0.296 61.939 62.100 0.225 0.000 1.159 268 T CB 0.686 69.730 68.868 0.293 0.000 1.556 268 T HN 0.375 nan 8.240 nan 0.000 0.472 269 S N -0.325 115.429 115.700 0.088 0.000 2.570 269 S HA 0.518 5.008 4.470 0.033 0.000 0.270 269 S C 0.505 174.943 174.600 -0.270 0.000 1.149 269 S CA -0.523 57.714 58.200 0.062 0.000 0.837 269 S CB 1.092 64.353 63.200 0.103 0.000 1.124 269 S HN 0.640 nan 8.310 nan 0.000 0.465 270 I N 1.555 122.024 120.570 -0.168 0.000 2.454 270 I HA -0.084 4.106 4.170 0.033 0.000 0.254 270 I C 2.250 178.300 176.117 -0.112 0.000 1.156 270 I CA 1.785 62.952 61.300 -0.222 0.000 1.433 270 I CB -0.568 37.464 38.000 0.052 0.000 1.082 270 I HN 0.798 nan 8.210 nan 0.000 0.432 271 Q N 0.296 120.078 119.800 -0.030 0.000 2.046 271 Q HA -0.191 4.169 4.340 0.033 0.000 0.200 271 Q C 2.171 178.164 176.000 -0.013 0.000 0.975 271 Q CA 1.905 57.707 55.803 -0.002 0.000 0.836 271 Q CB -0.322 28.432 28.738 0.028 0.000 0.896 271 Q HN 0.537 nan 8.270 nan 0.000 0.428 272 E N 0.071 120.275 120.200 0.007 0.000 2.058 272 E HA -0.199 4.171 4.350 0.033 0.000 0.194 272 E C 1.959 178.581 176.600 0.037 0.000 0.997 272 E CA 1.175 57.634 56.400 0.098 0.000 0.801 272 E CB -0.217 29.626 29.700 0.239 0.000 0.746 272 E HN 0.329 nan 8.360 nan 0.000 0.450 273 I N 1.114 121.531 120.570 -0.256 0.000 2.099 273 I HA -0.304 3.886 4.170 0.033 0.000 0.239 273 I C 2.368 178.248 176.117 -0.395 0.000 1.066 273 I CA 1.615 62.541 61.300 -0.623 0.000 1.324 273 I CB -0.300 37.269 38.000 -0.718 0.000 1.037 273 I HN 0.100 nan 8.210 nan 0.000 0.401 274 D N 0.745 121.008 120.400 -0.229 0.000 2.133 274 D HA -0.262 4.398 4.640 0.033 0.000 0.192 274 D C 2.115 178.341 176.300 -0.123 0.000 1.001 274 D CA 1.895 55.836 54.000 -0.099 0.000 0.844 274 D CB 0.000 40.838 40.800 0.063 0.000 0.944 274 D HN 0.360 nan 8.370 nan 0.000 0.447 275 A N 0.233 123.006 122.820 -0.079 0.000 1.902 275 A HA 0.039 4.378 4.320 0.033 0.000 0.217 275 A C 2.379 179.919 177.584 -0.073 0.000 1.181 275 A CA 2.256 54.257 52.037 -0.061 0.000 0.623 275 A CB -1.112 17.885 19.000 -0.005 0.000 0.818 275 A HN 0.359 nan 8.150 nan 0.000 0.443 276 A N -0.173 122.625 122.820 -0.037 0.000 1.877 276 A HA -0.045 4.295 4.320 0.033 0.000 0.216 276 A C 2.177 179.688 177.584 -0.122 0.000 1.186 276 A CA 1.498 53.541 52.037 0.010 0.000 0.620 276 A CB -0.666 18.469 19.000 0.226 0.000 0.822 276 A HN 0.470 nan 8.150 nan 0.000 0.443 277 L N -0.733 120.327 121.223 -0.272 0.000 2.012 277 L HA -0.252 4.108 4.340 0.033 0.000 0.210 277 L C 2.637 179.345 176.870 -0.269 0.000 1.073 277 L CA 1.990 56.614 54.840 -0.359 0.000 0.748 277 L CB -0.480 41.126 42.059 -0.754 0.000 0.891 277 L HN 0.356 nan 8.230 nan 0.000 0.431 278 K N -0.387 119.824 120.400 -0.316 0.000 2.026 278 K HA -0.213 4.127 4.320 0.033 0.000 0.208 278 K C 2.276 178.757 176.600 -0.200 0.000 1.048 278 K CA 1.359 57.379 56.287 -0.446 0.000 0.929 278 K CB -0.189 31.943 32.500 -0.613 0.000 0.713 278 K HN 0.145 nan 8.250 nan 0.000 0.439 279 R N 0.678 121.093 120.500 -0.142 0.000 2.083 279 R HA -0.154 4.206 4.340 0.033 0.000 0.237 279 R C 2.239 178.461 176.300 -0.130 0.000 1.137 279 R CA 1.550 57.603 56.100 -0.078 0.000 0.951 279 R CB -0.258 30.023 30.300 -0.031 0.000 0.851 279 R HN 0.222 nan 8.270 nan 0.000 0.434 280 A N 0.358 123.043 122.820 -0.226 0.000 1.902 280 A HA -0.191 4.149 4.320 0.033 0.000 0.217 280 A C 2.156 179.501 177.584 -0.398 0.000 1.181 280 A CA 1.994 53.700 52.037 -0.550 0.000 0.623 280 A CB -0.769 17.909 19.000 -0.535 0.000 0.818 280 A HN 0.611 nan 8.150 nan 0.000 0.443 281 S N -0.086 115.514 115.700 -0.166 0.000 2.399 281 S HA -0.157 4.333 4.470 0.033 0.000 0.231 281 S C 1.670 176.278 174.600 0.013 0.000 1.022 281 S CA 1.566 59.754 58.200 -0.020 0.000 0.983 281 S CB -0.330 62.971 63.200 0.167 0.000 0.803 281 S HN 0.621 nan 8.310 nan 0.000 0.480 282 K N 0.976 121.383 120.400 0.012 0.000 2.400 282 K HA 0.083 4.423 4.320 0.033 0.000 0.194 282 K C 1.854 178.458 176.600 0.007 0.000 1.033 282 K CA 1.151 57.460 56.287 0.038 0.000 1.021 282 K CB 0.135 32.674 32.500 0.064 0.000 0.808 282 K HN 0.752 nan 8.250 nan 0.000 0.505 283 T N -1.975 112.551 114.554 -0.046 0.000 2.709 283 T HA -0.040 4.330 4.350 0.033 0.000 0.174 283 T C 1.702 176.413 174.700 0.018 0.000 0.774 283 T CA -0.191 61.910 62.100 0.001 0.000 1.309 283 T CB -0.856 68.044 68.868 0.053 0.000 2.586 283 T HN 0.174 nan 8.240 nan 0.000 0.401 284 Y N 1.015 121.348 120.300 0.056 0.000 2.509 284 Y HA 0.393 4.963 4.550 0.033 0.000 0.293 284 Y C 1.932 177.887 175.900 0.092 0.000 1.133 284 Y CA 0.266 58.410 58.100 0.073 0.000 1.283 284 Y CB -0.668 37.836 38.460 0.073 0.000 1.001 284 Y HN 0.068 nan 8.280 nan 0.000 0.555 285 M N 1.046 120.554 119.600 -0.152 0.000 2.383 285 M HA 0.150 4.649 4.480 0.033 0.000 0.247 285 M C 0.346 176.639 176.300 -0.011 0.000 1.117 285 M CA -0.187 55.087 55.300 -0.044 0.000 0.995 285 M CB -0.408 32.122 32.600 -0.116 0.000 1.480 285 M HN 0.152 nan 8.290 nan 0.000 0.485 286 K N 1.174 121.572 120.400 -0.004 0.000 2.511 286 K HA 0.160 4.500 4.320 0.033 0.000 0.280 286 K C 1.145 177.754 176.600 0.015 0.000 1.008 286 K CA 1.355 57.650 56.287 0.014 0.000 1.050 286 K CB 0.269 32.782 32.500 0.022 0.000 0.889 286 K HN 0.523 nan 8.250 nan 0.000 0.484 287 G N 3.791 112.597 108.800 0.010 0.000 2.253 287 G HA2 -0.234 3.746 3.960 0.033 0.000 0.251 287 G HA3 -0.234 3.746 3.960 0.033 0.000 0.251 287 G C 0.592 175.488 174.900 -0.006 0.000 0.998 287 G CA 0.278 45.375 45.100 -0.006 0.000 0.621 287 G HN 0.551 nan 8.290 nan 0.000 0.524 288 I N -0.678 119.897 120.570 0.008 0.000 3.132 288 I HA 0.419 4.608 4.170 0.033 0.000 0.255 288 I C 0.933 177.073 176.117 0.038 0.000 1.118 288 I CA 0.322 61.629 61.300 0.011 0.000 1.463 288 I CB -0.719 37.285 38.000 0.007 0.000 1.356 288 I HN 0.233 nan 8.210 nan 0.000 0.463 289 L N 1.684 122.932 121.223 0.043 0.000 2.272 289 L HA 0.732 5.092 4.340 0.033 0.000 0.289 289 L C 0.067 177.001 176.870 0.106 0.000 1.032 289 L CA 0.015 54.897 54.840 0.070 0.000 0.810 289 L CB 1.023 43.104 42.059 0.037 0.000 1.205 289 L HN 0.137 nan 8.230 nan 0.000 0.422 290 G N 3.415 112.308 108.800 0.155 0.000 2.820 290 G HA2 0.608 4.588 3.960 0.033 0.000 0.291 290 G HA3 0.608 4.588 3.960 0.033 0.000 0.291 290 G C -1.733 173.366 174.900 0.333 0.000 1.323 290 G CA -0.319 44.892 45.100 0.186 0.000 1.055 290 G HN 0.763 nan 8.290 nan 0.000 0.520 291 Y N -2.459 117.936 120.300 0.158 0.000 2.625 291 Y HA 0.789 5.360 4.550 0.034 0.000 0.338 291 Y C -0.697 175.276 175.900 0.122 0.000 1.123 291 Y CA -1.247 56.966 58.100 0.189 0.000 1.046 291 Y CB 1.656 40.276 38.460 0.265 0.000 1.299 291 Y HN 0.720 nan 8.280 nan 0.000 0.464 292 T N 0.950 115.577 114.554 0.121 0.000 2.900 292 T HA 0.416 4.786 4.350 0.033 0.000 0.295 292 T C -1.143 173.622 174.700 0.108 0.000 1.044 292 T CA -0.386 61.707 62.100 -0.010 0.000 0.995 292 T CB 0.997 69.883 68.868 0.030 0.000 1.072 292 T HN 0.847 nan 8.240 nan 0.000 0.473 293 D N 1.803 122.243 120.400 0.066 0.000 2.593 293 D HA 0.274 4.934 4.640 0.033 0.000 0.241 293 D C 0.277 176.590 176.300 0.022 0.000 1.257 293 D CA -0.356 53.690 54.000 0.078 0.000 0.828 293 D CB 0.305 41.185 40.800 0.133 0.000 1.049 293 D HN 0.553 nan 8.370 nan 0.000 0.490 294 E N 0.292 120.484 120.200 -0.012 0.000 2.254 294 E HA 0.253 4.623 4.350 0.033 0.000 0.258 294 E C -0.116 176.468 176.600 -0.028 0.000 1.033 294 E CA -0.849 55.526 56.400 -0.041 0.000 0.893 294 E CB 1.059 30.701 29.700 -0.096 0.000 1.204 294 E HN 0.022 nan 8.360 nan 0.000 0.425 295 E N 1.760 121.936 120.200 -0.041 0.000 2.110 295 E HA 0.166 4.536 4.350 0.033 0.000 0.300 295 E C -0.399 176.165 176.600 -0.060 0.000 1.278 295 E CA 0.026 56.413 56.400 -0.021 0.000 1.365 295 E CB -0.370 29.319 29.700 -0.018 0.000 1.283 295 E HN 0.280 nan 8.360 nan 0.000 0.490 296 L N 1.068 122.245 121.223 -0.076 0.000 2.379 296 L HA 0.447 4.807 4.340 0.033 0.000 0.269 296 L C 0.672 177.445 176.870 -0.163 0.000 1.084 296 L CA -0.960 53.748 54.840 -0.219 0.000 0.802 296 L CB 1.141 42.918 42.059 -0.469 0.000 1.175 296 L HN 0.046 nan 8.230 nan 0.000 0.448 297 V N -1.763 117.995 119.914 -0.260 0.000 3.181 297 V HA 0.436 4.576 4.120 0.033 0.000 0.314 297 V C 0.941 176.825 176.094 -0.350 0.000 1.173 297 V CA -0.005 62.179 62.300 -0.193 0.000 1.052 297 V CB 1.422 33.204 31.823 -0.069 0.000 1.123 297 V HN 0.885 nan 8.190 nan 0.000 0.454 298 S N 0.648 116.237 115.700 -0.185 0.000 2.370 298 S HA -0.163 4.327 4.470 0.033 0.000 0.226 298 S C 1.980 176.547 174.600 -0.055 0.000 1.033 298 S CA 1.672 59.831 58.200 -0.068 0.000 1.011 298 S CB -1.112 62.200 63.200 0.186 0.000 0.852 298 S HN 1.765 nan 8.310 nan 0.000 0.457 299 A N 2.470 125.226 122.820 -0.106 0.000 1.986 299 A HA -0.160 4.180 4.320 0.033 0.000 0.220 299 A C 1.842 179.301 177.584 -0.209 0.000 1.171 299 A CA 1.758 53.714 52.037 -0.136 0.000 0.640 299 A CB -0.863 18.061 19.000 -0.127 0.000 0.811 299 A HN 0.568 nan 8.150 nan 0.000 0.451 300 D N -1.017 119.179 120.400 -0.340 0.000 2.310 300 D HA -0.067 4.593 4.640 0.033 0.000 0.212 300 D C 0.823 176.721 176.300 -0.669 0.000 0.965 300 D CA 0.871 54.547 54.000 -0.539 0.000 0.879 300 D CB -0.288 40.083 40.800 -0.716 0.000 0.921 300 D HN 0.608 nan 8.370 nan 0.000 0.510 301 F N 0.450 120.237 119.950 -0.272 0.000 2.727 301 F HA 0.249 4.796 4.527 0.033 0.000 0.302 301 F C 1.098 176.842 175.800 -0.095 0.000 1.097 301 F CA -0.444 57.451 58.000 -0.174 0.000 1.330 301 F CB -0.050 38.850 39.000 -0.168 0.000 1.084 301 F HN -0.249 nan 8.300 nan 0.000 0.578 302 I N 2.076 122.630 120.570 -0.027 0.000 2.752 302 I HA -0.143 4.047 4.170 0.033 0.000 0.289 302 I C 0.425 176.491 176.117 -0.085 0.000 1.197 302 I CA 0.433 61.689 61.300 -0.072 0.000 1.432 302 I CB 0.048 37.938 38.000 -0.183 0.000 1.359 302 I HN 0.332 nan 8.210 nan 0.000 0.571 303 N N 2.487 121.142 118.700 -0.074 0.000 2.828 303 N HA -0.203 4.557 4.740 0.033 0.000 0.248 303 N C -0.033 175.508 175.510 0.051 0.000 1.044 303 N CA 0.786 53.675 53.050 -0.269 0.000 0.851 303 N CB -1.360 36.895 38.487 -0.386 0.000 1.136 303 N HN 0.679 nan 8.380 nan 0.000 0.572 304 D N 0.779 121.279 120.400 0.167 0.000 2.390 304 D HA 0.121 4.781 4.640 0.033 0.000 0.249 304 D C 0.815 177.288 176.300 0.288 0.000 1.144 304 D CA -0.051 54.066 54.000 0.195 0.000 0.880 304 D CB 0.509 41.445 40.800 0.227 0.000 1.182 304 D HN 0.063 nan 8.370 nan 0.000 0.451 305 N N 2.607 121.392 118.700 0.142 0.000 2.412 305 N HA -0.006 4.754 4.740 0.033 0.000 0.184 305 N C 0.188 175.696 175.510 -0.003 0.000 1.101 305 N CA 0.133 53.162 53.050 -0.035 0.000 0.881 305 N CB 0.230 38.495 38.487 -0.369 0.000 0.969 305 N HN 0.264 nan 8.380 nan 0.000 0.459 306 R N -0.259 120.285 120.500 0.074 0.000 2.560 306 R HA 0.264 4.624 4.340 0.033 0.000 0.270 306 R C 1.370 177.743 176.300 0.121 0.000 1.074 306 R CA -0.050 56.096 56.100 0.078 0.000 1.140 306 R CB 0.485 30.843 30.300 0.096 0.000 1.073 306 R HN -0.079 nan 8.270 nan 0.000 0.527 307 S N -0.640 115.113 115.700 0.088 0.000 2.406 307 S HA -0.008 4.482 4.470 0.033 0.000 0.228 307 S C 0.343 175.000 174.600 0.095 0.000 1.020 307 S CA 0.773 59.027 58.200 0.090 0.000 0.965 307 S CB 0.162 63.382 63.200 0.034 0.000 0.798 307 S HN 0.501 nan 8.310 nan 0.000 0.488 308 S N -0.002 115.761 115.700 0.104 0.000 2.566 308 S HA 0.592 5.082 4.470 0.033 0.000 0.273 308 S C -1.803 172.897 174.600 0.165 0.000 1.157 308 S CA -0.688 57.575 58.200 0.106 0.000 0.938 308 S CB 0.582 63.807 63.200 0.041 0.000 1.087 308 S HN 0.102 nan 8.310 nan 0.000 0.474 309 I N 5.439 126.132 120.570 0.205 0.000 2.464 309 I HA 0.311 4.501 4.170 0.033 0.000 0.277 309 I C -0.498 175.812 176.117 0.322 0.000 1.040 309 I CA -0.539 60.923 61.300 0.270 0.000 1.153 309 I CB 0.830 39.028 38.000 0.331 0.000 1.274 309 I HN 0.668 nan 8.210 nan 0.000 0.469 310 Y N 5.494 125.919 120.300 0.208 0.000 2.620 310 Y HA 0.079 4.649 4.550 0.033 0.000 0.330 310 Y C 0.386 176.452 175.900 0.275 0.000 1.186 310 Y CA -0.055 58.155 58.100 0.183 0.000 1.467 310 Y CB 0.402 38.942 38.460 0.132 0.000 1.262 310 Y HN 0.537 nan 8.280 nan 0.000 0.550 311 D N 4.641 124.914 120.400 -0.212 0.000 2.479 311 D HA 0.053 4.713 4.640 0.033 0.000 0.218 311 D C 0.843 176.782 176.300 -0.602 0.000 1.131 311 D CA 0.243 54.150 54.000 -0.156 0.000 0.916 311 D CB 1.116 42.039 40.800 0.205 0.000 1.022 311 D HN 0.780 nan 8.370 nan 0.000 0.515 312 S N 3.729 119.020 115.700 -0.683 0.000 2.356 312 S HA -0.141 4.349 4.470 0.033 0.000 0.223 312 S C 1.759 176.264 174.600 -0.158 0.000 1.032 312 S CA 0.987 58.860 58.200 -0.545 0.000 1.005 312 S CB 0.127 63.235 63.200 -0.153 0.000 0.867 312 S HN 0.354 nan 8.310 nan 0.000 0.449 313 K N 1.234 121.598 120.400 -0.060 0.000 2.057 313 K HA 0.077 4.417 4.320 0.033 0.000 0.207 313 K C 2.363 178.977 176.600 0.023 0.000 1.049 313 K CA 1.266 57.557 56.287 0.007 0.000 0.931 313 K CB -0.965 31.553 32.500 0.030 0.000 0.714 313 K HN 0.467 nan 8.250 nan 0.000 0.440 314 A N 0.730 123.569 122.820 0.031 0.000 2.015 314 A HA -0.104 4.236 4.320 0.033 0.000 0.219 314 A C 2.248 179.860 177.584 0.046 0.000 1.163 314 A CA 1.880 53.949 52.037 0.053 0.000 0.646 314 A CB -0.587 18.464 19.000 0.085 0.000 0.806 314 A HN 0.288 nan 8.150 nan 0.000 0.448 315 T N 0.195 114.768 114.554 0.031 0.000 2.770 315 T HA 0.023 4.392 4.350 0.033 0.000 0.258 315 T C 1.816 176.580 174.700 0.107 0.000 1.039 315 T CA 1.195 63.357 62.100 0.102 0.000 1.143 315 T CB -0.349 68.652 68.868 0.221 0.000 0.866 315 T HN 0.338 nan 8.240 nan 0.000 0.428 316 L N 0.908 122.184 121.223 0.088 0.000 2.127 316 L HA -0.142 4.218 4.340 0.033 0.000 0.211 316 L C 2.682 179.596 176.870 0.074 0.000 1.089 316 L CA 1.389 56.279 54.840 0.084 0.000 0.757 316 L CB -0.511 41.589 42.059 0.069 0.000 0.899 316 L HN 0.340 nan 8.230 nan 0.000 0.434 317 Q N -0.658 119.179 119.800 0.062 0.000 2.389 317 Q HA -0.003 4.357 4.340 0.033 0.000 0.204 317 Q C 0.636 176.671 176.000 0.058 0.000 0.944 317 Q CA 0.515 56.351 55.803 0.055 0.000 0.908 317 Q CB 0.303 29.069 28.738 0.046 0.000 1.002 317 Q HN 0.448 nan 8.270 nan 0.000 0.493 318 N N 0.367 119.109 118.700 0.069 0.000 2.351 318 N HA 0.152 4.912 4.740 0.033 0.000 0.254 318 N C -0.823 174.739 175.510 0.087 0.000 1.241 318 N CA 0.036 53.126 53.050 0.067 0.000 0.883 318 N CB 0.602 39.123 38.487 0.057 0.000 1.202 318 N HN 0.145 nan 8.380 nan 0.000 0.512 319 N N 0.434 119.197 118.700 0.104 0.000 2.459 319 N HA 0.374 5.134 4.740 0.033 0.000 0.288 319 N C -0.253 175.315 175.510 0.096 0.000 1.186 319 N CA -0.519 52.610 53.050 0.131 0.000 0.917 319 N CB 2.121 40.735 38.487 0.212 0.000 1.219 319 N HN -0.023 nan 8.380 nan 0.000 0.525 320 L N 2.625 123.894 121.223 0.075 0.000 2.416 320 L HA 0.199 4.559 4.340 0.033 0.000 0.272 320 L C -1.728 175.170 176.870 0.046 0.000 1.161 320 L CA -1.288 53.571 54.840 0.032 0.000 0.845 320 L CB 0.522 42.569 42.059 -0.021 0.000 1.119 320 L HN 0.267 nan 8.230 nan 0.000 0.464 321 P HA 0.024 nan 4.420 nan 0.000 0.267 321 P C -0.332 176.991 177.300 0.037 0.000 1.205 321 P CA -0.081 63.044 63.100 0.042 0.000 0.765 321 P CB 0.663 32.379 31.700 0.027 0.000 0.828 322 K N -1.276 119.160 120.400 0.059 0.000 3.472 322 K HA -0.207 4.133 4.320 0.033 0.000 0.315 322 K C 0.402 177.038 176.600 0.059 0.000 1.320 322 K CA 1.061 57.383 56.287 0.058 0.000 0.962 322 K CB -1.811 30.708 32.500 0.033 0.000 1.251 322 K HN 0.619 nan 8.250 nan 0.000 0.443 323 E N 1.285 121.519 120.200 0.055 0.000 2.414 323 E HA 0.088 4.458 4.350 0.033 0.000 0.263 323 E C 0.837 177.478 176.600 0.069 0.000 1.000 323 E CA 0.482 56.864 56.400 -0.030 0.000 0.914 323 E CB 0.608 30.201 29.700 -0.178 0.000 0.948 323 E HN 0.172 nan 8.360 nan 0.000 0.444 324 R N 2.700 123.200 120.500 0.000 0.000 2.307 324 R HA 0.297 4.657 4.340 0.033 0.000 0.200 324 R C 1.188 177.592 176.300 0.172 0.000 0.893 324 R CA 0.176 56.374 56.100 0.164 0.000 1.042 324 R CB 0.498 30.858 30.300 0.100 0.000 1.059 324 R HN 0.350 nan 8.270 nan 0.000 0.530 325 R N -1.645 118.734 120.500 -0.202 0.000 2.470 325 R HA 0.195 4.555 4.340 0.033 0.000 0.210 325 R C -0.470 175.491 176.300 -0.566 0.000 0.873 325 R CA 0.134 56.139 56.100 -0.159 0.000 1.015 325 R CB 0.423 30.698 30.300 -0.041 0.000 1.348 325 R HN 0.003 nan 8.270 nan 0.000 0.650 326 F N 1.907 121.241 119.950 -1.027 0.000 2.332 326 F HA 0.466 5.013 4.527 0.033 0.000 0.368 326 F C -1.094 174.105 175.800 -1.002 0.000 1.110 326 F CA -0.737 56.800 58.000 -0.772 0.000 1.087 326 F CB 0.399 39.139 39.000 -0.434 0.000 1.235 326 F HN -0.256 nan 8.300 nan 0.000 0.470 327 F N 4.411 124.005 119.950 -0.593 0.000 2.588 327 F HA 0.456 5.003 4.527 0.033 0.000 0.314 327 F C -0.525 175.119 175.800 -0.261 0.000 1.069 327 F CA -1.151 56.629 58.000 -0.367 0.000 0.931 327 F CB 1.897 40.665 39.000 -0.387 0.000 1.260 327 F HN 0.206 nan 8.300 nan 0.000 0.465 328 K N 2.947 123.439 120.400 0.155 0.000 2.244 328 K HA 0.750 5.090 4.320 0.033 0.000 0.260 328 K C -1.616 175.096 176.600 0.188 0.000 0.951 328 K CA -0.318 56.052 56.287 0.138 0.000 0.826 328 K CB 1.164 33.721 32.500 0.095 0.000 1.108 328 K HN 0.743 nan 8.250 nan 0.000 0.433 329 I N 4.002 124.676 120.570 0.173 0.000 2.465 329 I HA 0.261 4.450 4.170 0.033 0.000 0.291 329 I C -0.821 175.359 176.117 0.104 0.000 1.014 329 I CA -1.229 60.169 61.300 0.164 0.000 1.093 329 I CB 2.185 40.243 38.000 0.097 0.000 1.267 329 I HN 0.280 nan 8.210 nan 0.000 0.431 330 V N 4.664 124.649 119.914 0.120 0.000 2.398 330 V HA 0.547 4.687 4.120 0.033 0.000 0.286 330 V C -0.148 175.948 176.094 0.003 0.000 1.026 330 V CA -0.278 62.010 62.300 -0.020 0.000 0.868 330 V CB 1.627 33.403 31.823 -0.080 0.000 0.982 330 V HN 0.771 nan 8.190 nan 0.000 0.443 331 S N 3.700 119.328 115.700 -0.120 0.000 2.546 331 S HA 0.688 5.178 4.470 0.033 0.000 0.272 331 S C -1.595 172.893 174.600 -0.186 0.000 1.140 331 S CA -0.571 57.604 58.200 -0.040 0.000 0.920 331 S CB 0.961 64.206 63.200 0.074 0.000 1.083 331 S HN 0.541 nan 8.310 nan 0.000 0.476 332 W N 3.265 124.457 121.300 -0.179 0.000 2.415 332 W HA 0.699 5.380 4.660 0.034 0.000 0.355 332 W C -0.655 175.850 176.519 -0.024 0.000 1.161 332 W CA -0.273 56.873 57.345 -0.331 0.000 1.315 332 W CB 0.857 29.573 29.460 -1.239 0.000 1.261 332 W HN 0.657 nan 8.180 nan 0.000 0.636 333 Y N -0.885 119.440 120.300 0.041 0.000 2.480 333 Y HA 0.281 4.851 4.550 0.033 0.000 0.329 333 Y C -1.116 174.854 175.900 0.116 0.000 1.127 333 Y CA -2.379 55.767 58.100 0.077 0.000 1.037 333 Y CB 0.508 39.000 38.460 0.053 0.000 1.320 333 Y HN 0.341 nan 8.280 nan 0.000 0.446 334 D N 3.869 124.405 120.400 0.227 0.000 2.374 334 D HA 0.034 4.694 4.640 0.033 0.000 0.240 334 D C 0.725 177.144 176.300 0.198 0.000 1.229 334 D CA 0.156 54.266 54.000 0.183 0.000 0.895 334 D CB 0.536 41.529 40.800 0.322 0.000 1.046 334 D HN 0.837 nan 8.370 nan 0.000 0.498 335 N N 3.327 122.007 118.700 -0.033 0.000 2.289 335 N HA -0.195 4.565 4.740 0.033 0.000 0.184 335 N C 0.804 176.442 175.510 0.213 0.000 1.016 335 N CA 0.925 54.017 53.050 0.070 0.000 0.872 335 N CB 0.070 38.427 38.487 -0.216 0.000 0.973 335 N HN 0.550 nan 8.380 nan 0.000 0.433 336 E N -0.474 119.876 120.200 0.250 0.000 2.102 336 E HA -0.008 4.362 4.350 0.033 0.000 0.190 336 E C 1.531 178.330 176.600 0.331 0.000 0.971 336 E CA 0.315 56.891 56.400 0.293 0.000 0.821 336 E CB -0.085 29.827 29.700 0.354 0.000 0.777 336 E HN 0.419 nan 8.360 nan 0.000 0.460 337 W N 0.901 122.293 121.300 0.153 0.000 2.525 337 W HA 0.055 4.735 4.660 0.034 0.000 0.288 337 W C 2.030 178.688 176.519 0.231 0.000 1.200 337 W CA 1.181 58.605 57.345 0.133 0.000 1.349 337 W CB 0.159 29.708 29.460 0.148 0.000 1.102 337 W HN 0.098 nan 8.180 nan 0.000 0.558 338 G N -0.297 108.707 108.800 0.339 0.000 2.421 338 G HA2 -0.383 3.597 3.960 0.033 0.000 0.216 338 G HA3 -0.383 3.597 3.960 0.033 0.000 0.216 338 G C 1.268 176.255 174.900 0.145 0.000 1.171 338 G CA 1.088 46.320 45.100 0.220 0.000 0.775 338 G HN 0.370 nan 8.290 nan 0.000 0.543 339 Y N 1.906 122.250 120.300 0.073 0.000 2.165 339 Y HA -0.179 4.390 4.550 0.033 0.000 0.286 339 Y C 3.159 179.015 175.900 -0.073 0.000 1.155 339 Y CA 1.879 59.989 58.100 0.017 0.000 1.164 339 Y CB -0.022 38.474 38.460 0.060 0.000 0.978 339 Y HN 0.238 nan 8.280 nan 0.000 0.513 340 S N -0.597 115.027 115.700 -0.128 0.000 2.359 340 S HA -0.237 4.253 4.470 0.033 0.000 0.224 340 S C 1.724 176.029 174.600 -0.492 0.000 1.035 340 S CA 1.455 59.433 58.200 -0.370 0.000 1.018 340 S CB -0.564 62.313 63.200 -0.537 0.000 0.876 340 S HN 0.614 nan 8.310 nan 0.000 0.448 341 H N 0.789 119.597 119.070 -0.436 0.000 2.421 341 H HA 0.076 4.651 4.556 0.032 0.000 0.298 341 H C 2.277 177.426 175.328 -0.298 0.000 1.087 341 H CA 0.985 56.820 56.048 -0.356 0.000 1.330 341 H CB 0.048 29.630 29.762 -0.299 0.000 1.388 341 H HN 0.150 nan 8.280 nan 0.000 0.526 342 R N 0.539 120.915 120.500 -0.206 0.000 2.092 342 R HA -0.063 4.297 4.340 0.033 0.000 0.231 342 R C 2.518 178.612 176.300 -0.343 0.000 1.119 342 R CA 0.398 56.341 56.100 -0.262 0.000 0.970 342 R CB -0.944 29.201 30.300 -0.257 0.000 0.864 342 R HN 0.167 nan 8.270 nan 0.000 0.440 343 V N 0.759 120.399 119.914 -0.457 0.000 2.287 343 V HA -0.223 3.917 4.120 0.033 0.000 0.248 343 V C 2.560 178.483 176.094 -0.285 0.000 1.053 343 V CA 1.707 63.772 62.300 -0.391 0.000 1.027 343 V CB -0.514 31.073 31.823 -0.393 0.000 0.646 343 V HN 0.012 nan 8.190 nan 0.000 0.447 344 V N 0.143 119.885 119.914 -0.286 0.000 2.261 344 V HA -0.271 3.869 4.120 0.033 0.000 0.246 344 V C 2.308 178.272 176.094 -0.216 0.000 1.047 344 V CA 2.243 64.395 62.300 -0.247 0.000 1.015 344 V CB -0.837 30.826 31.823 -0.268 0.000 0.642 344 V HN 0.528 nan 8.190 nan 0.000 0.446 345 D N -0.024 120.254 120.400 -0.204 0.000 2.133 345 D HA -0.189 4.471 4.640 0.033 0.000 0.195 345 D C 1.937 178.113 176.300 -0.206 0.000 0.997 345 D CA 1.411 55.295 54.000 -0.193 0.000 0.840 345 D CB -0.331 40.346 40.800 -0.205 0.000 0.947 345 D HN 0.370 nan 8.370 nan 0.000 0.452 346 L N 0.397 121.484 121.223 -0.226 0.000 2.044 346 L HA -0.101 4.259 4.340 0.033 0.000 0.205 346 L C 2.248 178.995 176.870 -0.205 0.000 1.075 346 L CA 1.172 55.890 54.840 -0.203 0.000 0.747 346 L CB -0.484 41.453 42.059 -0.204 0.000 0.903 346 L HN -0.128 nan 8.230 nan 0.000 0.435 347 V N 0.338 120.112 119.914 -0.233 0.000 2.282 347 V HA -0.324 3.816 4.120 0.033 0.000 0.249 347 V C 2.804 178.681 176.094 -0.361 0.000 1.057 347 V CA 2.145 64.264 62.300 -0.302 0.000 1.032 347 V CB -0.781 30.868 31.823 -0.291 0.000 0.645 347 V HN 0.466 nan 8.190 nan 0.000 0.447 348 R N -0.714 119.628 120.500 -0.264 0.000 2.081 348 R HA -0.207 4.153 4.340 0.033 0.000 0.235 348 R C 2.316 178.521 176.300 -0.158 0.000 1.131 348 R CA 2.009 57.979 56.100 -0.216 0.000 0.960 348 R CB -0.691 29.517 30.300 -0.153 0.000 0.856 348 R HN 0.684 nan 8.270 nan 0.000 0.436 349 H N 0.826 119.773 119.070 -0.206 0.000 2.321 349 H HA -0.038 4.538 4.556 0.033 0.000 0.300 349 H C 2.118 177.361 175.328 -0.141 0.000 1.087 349 H CA 1.998 57.962 56.048 -0.140 0.000 1.319 349 H CB -0.121 29.558 29.762 -0.138 0.000 1.379 349 H HN 0.026 nan 8.280 nan 0.000 0.501 350 M N -0.303 119.063 119.600 -0.390 0.000 2.117 350 M HA -0.136 4.364 4.480 0.033 0.000 0.262 350 M C 2.667 178.865 176.300 -0.170 0.000 1.065 350 M CA 1.590 56.576 55.300 -0.523 0.000 1.114 350 M CB -0.231 32.018 32.600 -0.586 0.000 1.361 350 M HN 0.474 nan 8.290 nan 0.000 0.408 351 A N 0.413 123.074 122.820 -0.266 0.000 1.908 351 A HA -0.196 4.144 4.320 0.033 0.000 0.218 351 A C 2.297 179.837 177.584 -0.072 0.000 1.181 351 A CA 2.306 54.224 52.037 -0.197 0.000 0.627 351 A CB -1.032 17.707 19.000 -0.435 0.000 0.818 351 A HN 0.599 nan 8.150 nan 0.000 0.445 352 S N -0.207 115.424 115.700 -0.115 0.000 2.368 352 S HA -0.155 4.335 4.470 0.033 0.000 0.225 352 S C 1.892 176.472 174.600 -0.033 0.000 1.030 352 S CA 1.335 59.499 58.200 -0.061 0.000 0.999 352 S CB -0.312 62.860 63.200 -0.047 0.000 0.844 352 S HN 0.502 nan 8.310 nan 0.000 0.459 353 K N 1.259 121.614 120.400 -0.075 0.000 2.097 353 K HA -0.041 4.298 4.320 0.033 0.000 0.205 353 K C 1.722 178.376 176.600 0.090 0.000 1.050 353 K CA 1.348 57.643 56.287 0.014 0.000 0.938 353 K CB -0.607 31.921 32.500 0.047 0.000 0.718 353 K HN 0.411 nan 8.250 nan 0.000 0.442 354 D N 0.670 121.162 120.400 0.152 0.000 2.149 354 D HA -0.178 4.482 4.640 0.033 0.000 0.198 354 D C 2.005 178.362 176.300 0.094 0.000 0.990 354 D CA 1.226 55.323 54.000 0.162 0.000 0.839 354 D CB -0.062 40.885 40.800 0.245 0.000 0.948 354 D HN 0.273 nan 8.370 nan 0.000 0.460 355 R N 0.468 121.013 120.500 0.075 0.000 2.093 355 R HA 0.073 4.433 4.340 0.033 0.000 0.224 355 R C 2.042 178.363 176.300 0.035 0.000 1.101 355 R CA 1.338 57.469 56.100 0.051 0.000 0.979 355 R CB -0.338 29.987 30.300 0.041 0.000 0.877 355 R HN -0.151 nan 8.270 nan 0.000 0.441 356 S N 0.618 116.337 115.700 0.031 0.000 2.382 356 S HA -0.085 4.405 4.470 0.033 0.000 0.228 356 S C 1.981 176.593 174.600 0.021 0.000 1.027 356 S CA 1.189 59.404 58.200 0.025 0.000 0.991 356 S CB -0.264 62.953 63.200 0.027 0.000 0.823 356 S HN 0.595 nan 8.310 nan 0.000 0.469 357 A N 1.373 124.207 122.820 0.024 0.000 2.015 357 A HA 0.030 4.370 4.320 0.033 0.000 0.219 357 A C 2.231 179.823 177.584 0.012 0.000 1.163 357 A CA 1.680 53.724 52.037 0.012 0.000 0.646 357 A CB -0.724 18.281 19.000 0.007 0.000 0.806 357 A HN 0.512 nan 8.150 nan 0.000 0.448 358 R N -0.786 119.726 120.500 0.020 0.000 2.055 358 R HA 0.546 4.906 4.340 0.033 0.000 0.221 358 R C 1.658 177.966 176.300 0.013 0.000 1.154 358 R CA 1.272 57.382 56.100 0.017 0.000 0.975 358 R CB -1.821 28.494 30.300 0.024 0.000 0.869 358 R HN 1.026 nan 8.270 nan 0.000 0.437 359 L N 0.000 121.232 121.223 0.016 0.000 2.949 359 L HA 0.000 4.360 4.340 0.033 0.000 0.249 359 L CA 0.000 54.847 54.840 0.012 0.000 0.813 359 L CB 0.000 42.067 42.059 0.014 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502