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 1qxs_1_D 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 P HA 0.762 nan 4.420 nan 0.000 0.274 2 P C -0.352 176.958 177.300 0.017 0.000 1.231 2 P CA -0.522 62.584 63.100 0.010 0.000 0.790 2 P CB 0.509 32.225 31.700 0.026 0.000 0.951 3 I N -1.339 119.229 120.570 -0.004 0.000 2.331 3 I HA 0.354 4.546 4.170 0.036 0.000 0.292 3 I C -0.122 176.018 176.117 0.038 0.000 0.998 3 I CA -1.083 60.229 61.300 0.020 0.000 1.267 3 I CB 0.807 38.764 38.000 -0.072 0.000 1.386 3 I HN -0.069 nan 8.210 nan 0.000 0.476 4 K N 6.271 126.719 120.400 0.080 0.000 2.402 4 K HA 0.301 4.642 4.320 0.036 0.000 0.285 4 K C -0.476 176.157 176.600 0.055 0.000 1.054 4 K CA -0.140 56.187 56.287 0.066 0.000 1.001 4 K CB 1.046 33.582 32.500 0.060 0.000 0.946 4 K HN 0.543 nan 8.250 nan 0.000 0.473 5 V N 1.304 121.230 119.914 0.019 0.000 2.715 5 V HA 0.686 4.828 4.120 0.036 0.000 0.310 5 V C 0.507 176.554 176.094 -0.079 0.000 1.054 5 V CA -0.958 61.324 62.300 -0.031 0.000 0.928 5 V CB 2.228 34.032 31.823 -0.033 0.000 1.007 5 V HN 0.853 nan 8.190 nan 0.000 0.437 6 G N 3.220 111.890 108.800 -0.216 0.000 2.643 6 G HA2 0.722 4.704 3.960 0.036 0.000 0.305 6 G HA3 0.722 4.704 3.960 0.036 0.000 0.305 6 G C -1.208 173.602 174.900 -0.150 0.000 1.387 6 G CA -0.510 44.444 45.100 -0.243 0.000 0.982 6 G HN 0.599 nan 8.290 nan 0.000 0.501 7 I N 2.244 122.839 120.570 0.041 0.000 2.330 7 I HA 0.202 4.394 4.170 0.036 0.000 0.286 7 I C 0.182 176.442 176.117 0.237 0.000 1.025 7 I CA -0.557 60.815 61.300 0.120 0.000 1.197 7 I CB 1.367 39.477 38.000 0.183 0.000 1.358 7 I HN 0.433 nan 8.210 nan 0.000 0.467 8 N N 5.951 124.807 118.700 0.260 0.000 2.415 8 N HA 0.348 5.110 4.740 0.036 0.000 0.246 8 N C 0.076 175.770 175.510 0.308 0.000 1.078 8 N CA 0.055 53.324 53.050 0.364 0.000 0.942 8 N CB 0.670 39.442 38.487 0.475 0.000 1.140 8 N HN 0.938 nan 8.380 nan 0.000 0.501 9 G N 3.608 112.590 108.800 0.303 0.000 2.721 9 G HA2 -0.210 3.772 3.960 0.036 0.000 0.462 9 G HA3 -0.210 3.772 3.960 0.036 0.000 0.462 9 G C -0.805 174.261 174.900 0.276 0.000 1.062 9 G CA -0.789 44.459 45.100 0.247 0.000 1.233 9 G HN 0.582 nan 8.290 nan 0.000 0.545 10 F N 3.461 123.456 119.950 0.075 0.000 2.640 10 F HA 0.559 5.107 4.527 0.034 0.000 0.331 10 F C 1.044 176.812 175.800 -0.054 0.000 1.200 10 F CA -0.022 57.993 58.000 0.024 0.000 1.278 10 F CB -0.034 39.007 39.000 0.069 0.000 1.571 10 F HN 0.564 nan 8.300 nan 0.000 0.576 11 G N 1.270 109.992 108.800 -0.131 0.000 3.194 11 G HA2 0.144 4.126 3.960 0.036 0.000 0.160 11 G HA3 0.144 4.126 3.960 0.036 0.000 0.160 11 G C 0.853 175.626 174.900 -0.210 0.000 1.267 11 G CA -0.360 44.629 45.100 -0.185 0.000 0.962 11 G HN 0.178 nan 8.290 nan 0.000 0.612 12 R N -0.672 119.769 120.500 -0.099 0.000 2.112 12 R HA -0.031 4.331 4.340 0.036 0.000 0.242 12 R C 2.383 178.655 176.300 -0.046 0.000 1.137 12 R CA 1.418 57.489 56.100 -0.048 0.000 0.944 12 R CB -0.563 29.744 30.300 0.012 0.000 0.857 12 R HN 0.396 nan 8.270 nan 0.000 0.435 13 I N -1.356 119.199 120.570 -0.024 0.000 2.867 13 I HA 0.092 4.284 4.170 0.036 0.000 0.265 13 I C 2.086 178.193 176.117 -0.016 0.000 1.162 13 I CA 1.169 62.474 61.300 0.009 0.000 1.471 13 I CB -1.432 36.612 38.000 0.073 0.000 1.123 13 I HN 0.270 nan 8.210 nan 0.000 0.440 14 G N 1.253 110.038 108.800 -0.025 0.000 2.418 14 G HA2 -0.216 3.766 3.960 0.036 0.000 0.217 14 G HA3 -0.216 3.766 3.960 0.036 0.000 0.217 14 G C 1.883 176.733 174.900 -0.084 0.000 1.158 14 G CA 0.312 45.440 45.100 0.046 0.000 0.771 14 G HN 0.288 nan 8.290 nan 0.000 0.545 15 R N -0.807 119.416 120.500 -0.462 0.000 2.073 15 R HA 0.111 4.473 4.340 0.036 0.000 0.229 15 R C 2.627 178.809 176.300 -0.198 0.000 1.120 15 R CA 0.913 56.654 56.100 -0.598 0.000 0.967 15 R CB -0.302 29.534 30.300 -0.774 0.000 0.862 15 R HN 0.249 nan 8.270 nan 0.000 0.436 16 M N 0.417 119.909 119.600 -0.181 0.000 2.213 16 M HA -0.099 4.403 4.480 0.036 0.000 0.263 16 M C 2.309 178.412 176.300 -0.329 0.000 1.062 16 M CA 1.158 56.319 55.300 -0.233 0.000 1.105 16 M CB -0.618 31.864 32.600 -0.196 0.000 1.385 16 M HN -0.033 nan 8.290 nan 0.000 0.417 17 V N -0.154 119.648 119.914 -0.187 0.000 2.295 17 V HA -0.284 3.858 4.120 0.036 0.000 0.246 17 V C 2.212 178.230 176.094 -0.127 0.000 1.049 17 V CA 1.762 63.952 62.300 -0.184 0.000 1.024 17 V CB -0.795 30.998 31.823 -0.049 0.000 0.648 17 V HN 0.317 nan 8.190 nan 0.000 0.447 18 F N 0.419 120.316 119.950 -0.089 0.000 2.102 18 F HA -0.266 4.281 4.527 0.033 0.000 0.298 18 F C 2.633 178.420 175.800 -0.023 0.000 1.105 18 F CA 2.315 60.309 58.000 -0.010 0.000 1.239 18 F CB -0.149 38.948 39.000 0.161 0.000 0.991 18 F HN 0.102 nan 8.300 nan 0.000 0.474 19 Q N 0.046 119.808 119.800 -0.063 0.000 2.170 19 Q HA -0.196 4.166 4.340 0.036 0.000 0.203 19 Q C 2.220 178.132 176.000 -0.146 0.000 0.976 19 Q CA 1.351 57.182 55.803 0.047 0.000 0.858 19 Q CB -0.276 28.577 28.738 0.193 0.000 0.907 19 Q HN 0.543 nan 8.270 nan 0.000 0.433 20 A N 0.342 122.885 122.820 -0.463 0.000 1.898 20 A HA -0.136 4.206 4.320 0.036 0.000 0.216 20 A C 1.969 179.346 177.584 -0.344 0.000 1.181 20 A CA 0.953 52.599 52.037 -0.651 0.000 0.620 20 A CB -0.574 17.712 19.000 -1.189 0.000 0.819 20 A HN 0.412 nan 8.150 nan 0.000 0.442 21 L N -0.749 120.260 121.223 -0.356 0.000 2.017 21 L HA -0.270 4.092 4.340 0.036 0.000 0.208 21 L C 2.753 179.431 176.870 -0.319 0.000 1.073 21 L CA 1.504 56.150 54.840 -0.323 0.000 0.745 21 L CB -0.819 41.020 42.059 -0.367 0.000 0.894 21 L HN 0.478 nan 8.230 nan 0.000 0.432 22 C N -0.295 118.766 119.300 -0.399 0.000 2.429 22 C HA -0.173 4.308 4.460 0.036 0.000 0.277 22 C C 2.785 177.682 174.990 -0.156 0.000 1.262 22 C CA 1.024 59.835 59.018 -0.344 0.000 1.733 22 C CB -0.754 26.848 27.740 -0.230 0.000 2.010 22 C HN 0.601 nan 8.230 nan 0.000 0.483 23 E N 1.148 121.395 120.200 0.079 0.000 2.058 23 E HA -0.238 4.134 4.350 0.036 0.000 0.194 23 E C 0.819 177.479 176.600 0.099 0.000 0.997 23 E CA 1.794 58.322 56.400 0.213 0.000 0.801 23 E CB -0.215 29.639 29.700 0.258 0.000 0.746 23 E HN 0.541 nan 8.360 nan 0.000 0.450 24 D N -0.459 119.957 120.400 0.027 0.000 2.324 24 D HA 0.089 4.751 4.640 0.036 0.000 0.235 24 D C 0.690 176.964 176.300 -0.042 0.000 1.095 24 D CA 0.868 54.872 54.000 0.007 0.000 0.871 24 D CB 0.202 41.005 40.800 0.005 0.000 0.906 24 D HN 0.415 nan 8.370 nan 0.000 0.522 25 G N 1.200 109.950 108.800 -0.082 0.000 2.305 25 G HA2 -0.308 3.674 3.960 0.036 0.000 0.287 25 G HA3 -0.308 3.674 3.960 0.036 0.000 0.287 25 G C 0.900 175.737 174.900 -0.104 0.000 1.036 25 G CA 0.412 45.446 45.100 -0.110 0.000 0.887 25 G HN 0.435 nan 8.290 nan 0.000 0.505 26 L N -1.424 119.723 121.223 -0.126 0.000 2.408 26 L HA 0.347 4.709 4.340 0.036 0.000 0.215 26 L C 1.601 178.396 176.870 -0.125 0.000 1.081 26 L CA -0.426 54.346 54.840 -0.113 0.000 0.840 26 L CB -0.080 41.907 42.059 -0.120 0.000 1.002 26 L HN 0.317 nan 8.230 nan 0.000 0.468 27 L N 1.706 122.815 121.223 -0.191 0.000 2.559 27 L HA 0.235 4.597 4.340 0.036 0.000 0.274 27 L C 1.161 177.992 176.870 -0.065 0.000 1.205 27 L CA 1.204 55.904 54.840 -0.234 0.000 0.907 27 L CB 0.207 42.030 42.059 -0.394 0.000 1.153 27 L HN 0.353 nan 8.230 nan 0.000 0.490 28 G N 2.154 111.014 108.800 0.100 0.000 2.179 28 G HA2 -0.333 3.649 3.960 0.036 0.000 0.260 28 G HA3 -0.333 3.649 3.960 0.036 0.000 0.260 28 G C 0.639 175.583 174.900 0.074 0.000 0.977 28 G CA 0.645 45.878 45.100 0.221 0.000 0.641 28 G HN 0.771 nan 8.290 nan 0.000 0.533 29 T N -0.952 113.615 114.554 0.022 0.000 3.429 29 T HA 0.268 4.640 4.350 0.036 0.000 0.212 29 T C 1.640 176.333 174.700 -0.013 0.000 0.980 29 T CA 0.853 62.952 62.100 -0.002 0.000 1.201 29 T CB 0.179 69.034 68.868 -0.020 0.000 1.289 29 T HN 0.094 nan 8.240 nan 0.000 0.346 30 E N 0.403 120.582 120.200 -0.035 0.000 2.076 30 E HA 0.228 4.600 4.350 0.036 0.000 0.190 30 E C 0.103 176.668 176.600 -0.058 0.000 0.979 30 E CA 0.687 57.057 56.400 -0.050 0.000 0.807 30 E CB 0.229 29.888 29.700 -0.068 0.000 0.761 30 E HN 0.435 nan 8.360 nan 0.000 0.454 31 I N 0.466 121.001 120.570 -0.059 0.000 2.509 31 I HA 0.222 4.414 4.170 0.036 0.000 0.293 31 I C -0.814 175.311 176.117 0.014 0.000 1.020 31 I CA -0.668 60.600 61.300 -0.053 0.000 1.088 31 I CB 1.973 39.915 38.000 -0.097 0.000 1.267 31 I HN -0.125 nan 8.210 nan 0.000 0.430 32 D N 5.932 126.374 120.400 0.070 0.000 2.446 32 D HA 0.212 4.874 4.640 0.036 0.000 0.251 32 D C -0.802 175.617 176.300 0.199 0.000 1.137 32 D CA -0.341 53.793 54.000 0.223 0.000 0.890 32 D CB 1.869 42.760 40.800 0.152 0.000 1.071 32 D HN 0.096 nan 8.370 nan 0.000 0.528 33 V N 4.807 124.845 119.914 0.206 0.000 2.390 33 V HA -0.029 4.113 4.120 0.036 0.000 0.260 33 V C 1.805 178.043 176.094 0.238 0.000 1.043 33 V CA -0.110 62.294 62.300 0.174 0.000 1.047 33 V CB 0.842 32.766 31.823 0.169 0.000 1.066 33 V HN 0.419 nan 8.190 nan 0.000 0.481 34 V N 4.019 124.014 119.914 0.136 0.000 2.548 34 V HA 0.141 4.283 4.120 0.036 0.000 0.249 34 V C 1.001 177.146 176.094 0.085 0.000 1.055 34 V CA 1.690 64.056 62.300 0.109 0.000 1.065 34 V CB -0.422 31.458 31.823 0.095 0.000 0.681 34 V HN 0.991 nan 8.190 nan 0.000 0.462 35 A N -0.930 121.935 122.820 0.075 0.000 2.583 35 A HA 0.628 4.970 4.320 0.036 0.000 0.292 35 A C -1.092 176.499 177.584 0.012 0.000 1.045 35 A CA 0.067 52.124 52.037 0.034 0.000 0.672 35 A CB 1.281 20.351 19.000 0.117 0.000 1.283 35 A HN 0.677 nan 8.150 nan 0.000 0.419 36 V N -1.267 118.571 119.914 -0.127 0.000 3.046 36 V HA 0.983 5.125 4.120 0.036 0.000 0.316 36 V C -0.394 175.696 176.094 -0.007 0.000 1.104 36 V CA -0.589 61.617 62.300 -0.157 0.000 1.006 36 V CB 1.335 32.736 31.823 -0.702 0.000 1.058 36 V HN 2.286 nan 8.190 nan 0.000 0.440 37 V N 1.537 121.548 119.914 0.160 0.000 2.808 37 V HA 0.764 4.906 4.120 0.036 0.000 0.308 37 V C -1.472 174.815 176.094 0.320 0.000 1.099 37 V CA 0.085 62.519 62.300 0.223 0.000 0.920 37 V CB 1.498 33.434 31.823 0.190 0.000 1.014 37 V HN 1.286 nan 8.190 nan 0.000 0.425 38 D N 3.654 124.273 120.400 0.365 0.000 3.057 38 D HA 0.312 4.974 4.640 0.036 0.000 0.328 38 D C 0.826 177.272 176.300 0.243 0.000 1.317 38 D CA -0.530 53.640 54.000 0.284 0.000 0.973 38 D CB 2.069 42.982 40.800 0.189 0.000 1.424 38 D HN 0.488 nan 8.370 nan 0.000 0.569 39 M N 0.674 120.378 119.600 0.173 0.000 2.113 39 M HA -0.194 4.308 4.480 0.036 0.000 0.255 39 M C 0.872 177.280 176.300 0.180 0.000 1.073 39 M CA 2.179 57.571 55.300 0.153 0.000 1.091 39 M CB -1.056 31.619 32.600 0.125 0.000 1.309 39 M HN 0.455 nan 8.290 nan 0.000 0.407 40 N N -3.083 115.774 118.700 0.263 0.000 3.369 40 N HA 0.414 5.176 4.740 0.036 0.000 0.362 40 N C 0.168 175.862 175.510 0.307 0.000 1.523 40 N CA 0.071 53.270 53.050 0.247 0.000 0.684 40 N CB 0.108 38.729 38.487 0.223 0.000 1.796 40 N HN 0.049 nan 8.380 nan 0.000 0.641 41 T N -5.059 109.610 114.554 0.192 0.000 3.231 41 T HA 0.180 4.552 4.350 0.036 0.000 0.292 41 T C -0.393 174.314 174.700 0.013 0.000 1.001 41 T CA -0.373 61.739 62.100 0.019 0.000 0.920 41 T CB -0.638 68.207 68.868 -0.038 0.000 1.140 41 T HN 0.413 nan 8.240 nan 0.000 0.525 42 D N 2.027 122.569 120.400 0.236 0.000 2.429 42 D HA 0.407 5.069 4.640 0.036 0.000 0.253 42 D C 1.518 178.008 176.300 0.317 0.000 1.294 42 D CA 0.142 54.293 54.000 0.251 0.000 1.063 42 D CB 0.525 41.514 40.800 0.316 0.000 1.096 42 D HN 0.398 nan 8.370 nan 0.000 0.516 43 A N 3.869 126.714 122.820 0.041 0.000 1.927 43 A HA -0.256 4.086 4.320 0.036 0.000 0.220 43 A C 2.016 179.732 177.584 0.220 0.000 1.185 43 A CA 1.683 53.710 52.037 -0.017 0.000 0.639 43 A CB -0.497 18.449 19.000 -0.091 0.000 0.820 43 A HN 0.668 nan 8.150 nan 0.000 0.451 44 E N -1.871 118.456 120.200 0.212 0.000 2.130 44 E HA -0.265 4.107 4.350 0.036 0.000 0.196 44 E C 1.797 178.616 176.600 0.365 0.000 0.998 44 E CA 1.706 58.250 56.400 0.241 0.000 0.806 44 E CB -0.262 29.549 29.700 0.185 0.000 0.738 44 E HN 0.763 nan 8.360 nan 0.000 0.459 45 Y N -0.419 120.045 120.300 0.275 0.000 2.337 45 Y HA -0.091 4.479 4.550 0.034 0.000 0.293 45 Y C 1.534 177.636 175.900 0.338 0.000 1.123 45 Y CA 0.863 59.127 58.100 0.274 0.000 1.201 45 Y CB -0.327 38.247 38.460 0.191 0.000 1.011 45 Y HN 0.018 nan 8.280 nan 0.000 0.545 46 F N -0.155 119.845 119.950 0.082 0.000 2.186 46 F HA -0.081 4.467 4.527 0.034 0.000 0.299 46 F C 2.568 178.401 175.800 0.055 0.000 1.090 46 F CA 1.252 59.267 58.000 0.024 0.000 1.307 46 F CB -1.045 37.969 39.000 0.023 0.000 1.019 46 F HN 0.111 nan 8.300 nan 0.000 0.489 47 A N -0.688 122.310 122.820 0.295 0.000 1.877 47 A HA -0.267 4.075 4.320 0.036 0.000 0.216 47 A C 2.092 179.782 177.584 0.176 0.000 1.186 47 A CA 1.606 53.766 52.037 0.206 0.000 0.620 47 A CB -1.575 17.553 19.000 0.213 0.000 0.822 47 A HN 0.480 nan 8.150 nan 0.000 0.443 48 Y N 0.984 121.378 120.300 0.157 0.000 2.151 48 Y HA -0.303 4.266 4.550 0.032 0.000 0.284 48 Y C 2.443 178.416 175.900 0.123 0.000 1.166 48 Y CA 2.469 60.695 58.100 0.211 0.000 1.163 48 Y CB -0.419 38.211 38.460 0.283 0.000 0.974 48 Y HN 0.480 nan 8.280 nan 0.000 0.511 49 Q N -0.637 119.091 119.800 -0.121 0.000 2.167 49 Q HA -0.146 4.216 4.340 0.036 0.000 0.202 49 Q C 2.246 178.093 176.000 -0.254 0.000 0.970 49 Q CA 1.764 57.401 55.803 -0.275 0.000 0.855 49 Q CB -0.156 28.378 28.738 -0.341 0.000 0.911 49 Q HN 0.571 nan 8.270 nan 0.000 0.438 50 M N -0.263 119.224 119.600 -0.188 0.000 2.236 50 M HA -0.055 4.447 4.480 0.036 0.000 0.266 50 M C 2.253 178.374 176.300 -0.297 0.000 1.070 50 M CA 1.041 56.169 55.300 -0.286 0.000 1.137 50 M CB -0.089 32.369 32.600 -0.236 0.000 1.378 50 M HN 0.047 nan 8.290 nan 0.000 0.426 51 R N -0.162 120.214 120.500 -0.206 0.000 2.081 51 R HA -0.091 4.271 4.340 0.036 0.000 0.235 51 R C -0.447 175.517 176.300 -0.560 0.000 1.131 51 R CA 1.195 57.111 56.100 -0.307 0.000 0.960 51 R CB 0.255 30.315 30.300 -0.401 0.000 0.856 51 R HN 0.189 nan 8.270 nan 0.000 0.436 52 Y N -0.251 119.950 120.300 -0.164 0.000 2.364 52 Y HA 0.346 4.906 4.550 0.017 0.000 0.340 52 Y C -0.727 175.081 175.900 -0.154 0.000 0.975 52 Y CA -1.270 56.734 58.100 -0.160 0.000 1.089 52 Y CB 1.731 40.030 38.460 -0.267 0.000 1.192 52 Y HN -0.053 nan 8.280 nan 0.000 0.454 53 D N 1.582 122.028 120.400 0.077 0.000 2.696 53 D HA 0.166 4.828 4.640 0.036 0.000 0.251 53 D C 0.226 176.557 176.300 0.053 0.000 1.188 53 D CA -0.183 53.852 54.000 0.058 0.000 0.876 53 D CB 2.220 43.087 40.800 0.111 0.000 1.334 53 D HN 0.627 nan 8.370 nan 0.000 0.540 54 T N 1.868 116.441 114.554 0.031 0.000 2.803 54 T HA -0.120 4.252 4.350 0.036 0.000 0.269 54 T C 1.524 176.199 174.700 -0.040 0.000 1.052 54 T CA 1.086 63.192 62.100 0.010 0.000 1.136 54 T CB 0.275 69.155 68.868 0.020 0.000 0.864 54 T HN 0.353 nan 8.240 nan 0.000 0.467 55 V N -0.211 119.648 119.914 -0.093 0.000 3.379 55 V HA 0.127 4.269 4.120 0.036 0.000 0.249 55 V C 1.251 177.098 176.094 -0.412 0.000 1.184 55 V CA 0.502 62.647 62.300 -0.258 0.000 1.106 55 V CB -0.095 31.521 31.823 -0.345 0.000 0.826 55 V HN 0.494 nan 8.190 nan 0.000 0.465 56 H N 0.561 119.603 119.070 -0.047 0.000 2.542 56 H HA 0.470 5.047 4.556 0.035 0.000 0.283 56 H C 1.242 176.526 175.328 -0.073 0.000 1.059 56 H CA 0.572 56.557 56.048 -0.105 0.000 1.162 56 H CB 0.233 29.961 29.762 -0.056 0.000 1.539 56 H HN 0.557 nan 8.280 nan 0.000 0.543 57 G N 1.919 110.734 108.800 0.025 0.000 2.806 57 G HA2 -0.310 3.672 3.960 0.036 0.000 0.236 57 G HA3 -0.310 3.672 3.960 0.036 0.000 0.236 57 G C -0.334 174.604 174.900 0.063 0.000 1.387 57 G CA -0.613 44.505 45.100 0.030 0.000 0.884 57 G HN 0.337 nan 8.290 nan 0.000 0.560 58 K N -0.497 119.930 120.400 0.045 0.000 2.484 58 K HA 0.158 4.500 4.320 0.036 0.000 0.280 58 K C 0.318 176.935 176.600 0.027 0.000 1.013 58 K CA -0.161 56.130 56.287 0.007 0.000 1.029 58 K CB 0.346 32.842 32.500 -0.008 0.000 0.902 58 K HN 0.394 nan 8.250 nan 0.000 0.481 59 F N 3.769 123.630 119.950 -0.148 0.000 2.538 59 F HA -0.031 4.516 4.527 0.034 0.000 0.382 59 F C 0.972 176.686 175.800 -0.143 0.000 1.069 59 F CA -0.097 57.845 58.000 -0.097 0.000 1.138 59 F CB 0.310 39.280 39.000 -0.049 0.000 1.068 59 F HN 0.459 nan 8.300 nan 0.000 0.556 60 K N 4.469 124.546 120.400 -0.540 0.000 2.211 60 K HA -0.159 4.182 4.320 0.036 0.000 0.204 60 K C -0.362 175.778 176.600 -0.767 0.000 1.047 60 K CA 1.398 57.287 56.287 -0.664 0.000 0.935 60 K CB -0.255 31.765 32.500 -0.800 0.000 0.728 60 K HN 0.565 nan 8.250 nan 0.000 0.452 61 Y N 0.980 120.789 120.300 -0.819 0.000 2.323 61 Y HA 0.168 4.741 4.550 0.038 0.000 0.331 61 Y C 0.538 176.289 175.900 -0.247 0.000 1.092 61 Y CA -1.221 56.552 58.100 -0.544 0.000 1.150 61 Y CB 0.927 39.028 38.460 -0.597 0.000 1.200 61 Y HN -0.069 nan 8.280 nan 0.000 0.472 62 E N 1.776 122.041 120.200 0.109 0.000 2.415 62 E HA 0.279 4.651 4.350 0.036 0.000 0.262 62 E C -1.403 175.342 176.600 0.242 0.000 1.038 62 E CA -0.057 56.430 56.400 0.146 0.000 0.921 62 E CB 0.774 30.538 29.700 0.107 0.000 0.950 62 E HN 0.420 nan 8.360 nan 0.000 0.438 63 V N 3.763 123.818 119.914 0.235 0.000 2.612 63 V HA 0.252 4.394 4.120 0.036 0.000 0.301 63 V C 0.022 176.218 176.094 0.169 0.000 1.059 63 V CA -0.589 61.857 62.300 0.243 0.000 0.886 63 V CB 1.715 33.717 31.823 0.298 0.000 1.007 63 V HN 0.917 nan 8.190 nan 0.000 0.426 64 T N 0.694 115.332 114.554 0.139 0.000 2.807 64 T HA 0.910 5.282 4.350 0.036 0.000 0.277 64 T C -0.175 174.580 174.700 0.092 0.000 1.006 64 T CA -0.332 61.834 62.100 0.111 0.000 1.006 64 T CB 2.319 71.241 68.868 0.091 0.000 1.274 64 T HN 0.837 nan 8.240 nan 0.000 0.569 65 T N -1.334 113.265 114.554 0.075 0.000 2.903 65 T HA 0.811 5.183 4.350 0.036 0.000 0.299 65 T C -0.208 174.513 174.700 0.036 0.000 1.093 65 T CA -0.322 61.808 62.100 0.050 0.000 1.002 65 T CB 1.566 70.468 68.868 0.057 0.000 1.127 65 T HN 1.303 nan 8.240 nan 0.000 0.488 66 T N -1.026 113.537 114.554 0.015 0.000 2.647 66 T HA 0.677 5.049 4.350 0.036 0.000 0.295 66 T C -1.340 173.358 174.700 -0.004 0.000 1.126 66 T CA -1.159 60.947 62.100 0.010 0.000 1.040 66 T CB 1.345 70.219 68.868 0.009 0.000 1.472 66 T HN 0.745 nan 8.240 nan 0.000 0.500 67 K N 0.923 121.320 120.400 -0.005 0.000 2.207 67 K HA 0.513 4.855 4.320 0.036 0.000 0.255 67 K C 1.310 177.900 176.600 -0.017 0.000 0.941 67 K CA -0.445 55.835 56.287 -0.012 0.000 0.825 67 K CB 1.871 34.367 32.500 -0.006 0.000 1.119 67 K HN 0.733 nan 8.250 nan 0.000 0.430 68 S N 0.621 116.306 115.700 -0.025 0.000 2.368 68 S HA -0.095 4.397 4.470 0.036 0.000 0.224 68 S C 0.902 175.492 174.600 -0.018 0.000 1.029 68 S CA 0.591 58.776 58.200 -0.025 0.000 0.988 68 S CB 0.052 63.233 63.200 -0.032 0.000 0.838 68 S HN 0.463 nan 8.310 nan 0.000 0.462 69 S N 0.168 115.859 115.700 -0.015 0.000 2.537 69 S HA 0.528 5.019 4.470 0.036 0.000 0.270 69 S C -2.760 171.835 174.600 -0.008 0.000 1.142 69 S CA -1.261 56.932 58.200 -0.011 0.000 0.870 69 S CB 1.504 64.697 63.200 -0.011 0.000 1.112 69 S HN -0.065 nan 8.310 nan 0.000 0.466 70 P HA -0.109 nan 4.420 nan 0.000 0.218 70 P C 1.123 178.422 177.300 -0.003 0.000 1.146 70 P CA 1.376 64.475 63.100 -0.003 0.000 0.820 70 P CB -0.008 31.691 31.700 -0.001 0.000 0.778 71 S N -2.050 113.647 115.700 -0.005 0.000 2.720 71 S HA 0.055 4.547 4.470 0.036 0.000 0.222 71 S C 0.546 175.142 174.600 -0.006 0.000 0.958 71 S CA -0.194 58.003 58.200 -0.005 0.000 0.943 71 S CB -1.077 62.119 63.200 -0.006 0.000 0.779 71 S HN -0.154 nan 8.310 nan 0.000 0.526 72 V N 1.621 121.532 119.914 -0.006 0.000 2.472 72 V HA 0.626 4.768 4.120 0.036 0.000 0.290 72 V C 1.461 177.554 176.094 -0.002 0.000 1.037 72 V CA -0.222 62.074 62.300 -0.007 0.000 0.908 72 V CB 0.786 32.602 31.823 -0.012 0.000 0.985 72 V HN 0.411 nan 8.190 nan 0.000 0.454 73 A N 5.385 128.205 122.820 0.000 0.000 1.829 73 A HA -0.043 4.299 4.320 0.036 0.000 0.216 73 A C 1.113 178.702 177.584 0.009 0.000 1.207 73 A CA 1.345 53.384 52.037 0.005 0.000 0.622 73 A CB -0.153 18.851 19.000 0.006 0.000 0.846 73 A HN 0.753 nan 8.150 nan 0.000 0.447 74 K N -0.278 120.129 120.400 0.012 0.000 2.211 74 K HA 0.398 4.740 4.320 0.036 0.000 0.237 74 K C -1.211 175.397 176.600 0.013 0.000 1.002 74 K CA -0.890 55.409 56.287 0.019 0.000 0.885 74 K CB 0.657 33.176 32.500 0.031 0.000 1.136 74 K HN 0.202 nan 8.250 nan 0.000 0.448 75 D N 1.714 122.126 120.400 0.019 0.000 2.478 75 D HA -0.067 4.595 4.640 0.036 0.000 0.234 75 D C 0.256 176.547 176.300 -0.017 0.000 1.154 75 D CA 0.881 54.885 54.000 0.007 0.000 0.874 75 D CB 0.442 41.256 40.800 0.023 0.000 1.198 75 D HN 0.587 nan 8.370 nan 0.000 0.455 76 D N -1.062 119.309 120.400 -0.049 0.000 2.538 76 D HA -0.001 4.661 4.640 0.036 0.000 0.241 76 D C -0.556 175.654 176.300 -0.150 0.000 1.297 76 D CA -0.165 53.772 54.000 -0.105 0.000 0.804 76 D CB 0.011 40.761 40.800 -0.084 0.000 1.122 76 D HN 0.138 nan 8.370 nan 0.000 0.519 77 T N 1.568 116.059 114.554 -0.105 0.000 2.812 77 T HA 0.418 4.790 4.350 0.036 0.000 0.282 77 T C -0.501 174.151 174.700 -0.080 0.000 0.990 77 T CA -0.595 61.442 62.100 -0.104 0.000 0.960 77 T CB 1.994 70.827 68.868 -0.059 0.000 0.948 77 T HN -0.088 nan 8.240 nan 0.000 0.438 78 L N 3.555 124.710 121.223 -0.112 0.000 2.350 78 L HA 0.569 4.931 4.340 0.036 0.000 0.275 78 L C -0.281 176.596 176.870 0.012 0.000 1.099 78 L CA -0.346 54.459 54.840 -0.060 0.000 0.808 78 L CB 1.316 43.289 42.059 -0.143 0.000 1.149 78 L HN 0.449 nan 8.230 nan 0.000 0.442 79 V N 4.185 124.140 119.914 0.068 0.000 2.419 79 V HA 0.364 4.506 4.120 0.036 0.000 0.287 79 V C -0.461 175.733 176.094 0.166 0.000 1.017 79 V CA -0.696 61.668 62.300 0.107 0.000 0.844 79 V CB 1.861 33.731 31.823 0.077 0.000 1.011 79 V HN 0.377 nan 8.190 nan 0.000 0.429 80 V N 4.678 124.730 119.914 0.229 0.000 2.294 80 V HA 0.363 4.505 4.120 0.036 0.000 0.272 80 V C 0.834 177.040 176.094 0.187 0.000 1.027 80 V CA -0.429 62.036 62.300 0.275 0.000 0.823 80 V CB 0.609 32.697 31.823 0.442 0.000 1.030 80 V HN 1.090 nan 8.190 nan 0.000 0.457 81 N N 4.359 123.137 118.700 0.129 0.000 2.678 81 N HA -0.265 4.497 4.740 0.036 0.000 0.268 81 N C 1.215 176.771 175.510 0.078 0.000 1.010 81 N CA 0.674 53.769 53.050 0.074 0.000 0.784 81 N CB -0.614 37.880 38.487 0.012 0.000 0.905 81 N HN 1.261 nan 8.380 nan 0.000 0.552 82 G N -0.060 108.789 108.800 0.081 0.000 2.417 82 G HA2 -0.356 3.626 3.960 0.036 0.000 0.233 82 G HA3 -0.356 3.626 3.960 0.036 0.000 0.233 82 G C 0.005 174.947 174.900 0.069 0.000 1.103 82 G CA 0.441 45.577 45.100 0.059 0.000 0.647 82 G HN 0.738 nan 8.290 nan 0.000 0.512 83 H N 2.861 121.956 119.070 0.042 0.000 2.878 83 H HA 0.457 5.034 4.556 0.036 0.000 0.290 83 H C 0.621 175.987 175.328 0.062 0.000 1.065 83 H CA 0.118 56.198 56.048 0.054 0.000 1.477 83 H CB 0.236 30.044 29.762 0.077 0.000 1.484 83 H HN 0.442 nan 8.280 nan 0.000 0.504 84 R N 5.176 125.667 120.500 -0.016 0.000 2.368 84 R HA 0.450 4.812 4.340 0.036 0.000 0.302 84 R C -0.392 175.958 176.300 0.083 0.000 1.002 84 R CA -0.697 55.424 56.100 0.035 0.000 0.929 84 R CB 1.176 31.455 30.300 -0.036 0.000 1.073 84 R HN 0.453 nan 8.270 nan 0.000 0.464 85 I N 3.186 123.782 120.570 0.044 0.000 2.499 85 I HA 0.191 4.383 4.170 0.036 0.000 0.288 85 I C -0.889 175.156 176.117 -0.120 0.000 1.048 85 I CA -0.961 60.326 61.300 -0.022 0.000 1.062 85 I CB 1.916 39.850 38.000 -0.109 0.000 1.238 85 I HN 0.345 nan 8.210 nan 0.000 0.426 86 L N 6.755 127.916 121.223 -0.103 0.000 2.331 86 L HA 0.418 4.780 4.340 0.036 0.000 0.278 86 L C -0.549 176.190 176.870 -0.217 0.000 1.106 86 L CA 0.251 55.011 54.840 -0.133 0.000 0.824 86 L CB 0.708 42.729 42.059 -0.063 0.000 1.142 86 L HN 0.712 nan 8.230 nan 0.000 0.443 87 C N 6.404 125.517 119.300 -0.312 0.000 2.168 87 C HA 0.464 4.946 4.460 0.036 0.000 0.333 87 C C 0.505 175.353 174.990 -0.236 0.000 1.106 87 C CA -1.051 57.695 59.018 -0.454 0.000 1.574 87 C CB -0.985 26.253 27.740 -0.837 0.000 2.055 87 C HN 0.681 nan 8.230 nan 0.000 0.473 88 V N 1.595 121.429 119.914 -0.132 0.000 2.953 88 V HA 0.492 4.634 4.120 0.036 0.000 0.304 88 V C 0.215 176.293 176.094 -0.026 0.000 1.073 88 V CA -0.559 61.692 62.300 -0.082 0.000 1.064 88 V CB 0.833 32.594 31.823 -0.103 0.000 1.047 88 V HN 0.622 nan 8.190 nan 0.000 0.478 89 K N 2.777 123.163 120.400 -0.023 0.000 2.368 89 K HA 0.451 4.793 4.320 0.036 0.000 0.282 89 K C 0.466 177.082 176.600 0.028 0.000 1.035 89 K CA 0.617 56.918 56.287 0.022 0.000 0.973 89 K CB 0.857 33.360 32.500 0.005 0.000 0.957 89 K HN 1.194 nan 8.250 nan 0.000 0.474 90 A N 4.115 126.987 122.820 0.085 0.000 2.577 90 A HA -0.028 4.314 4.320 0.036 0.000 0.233 90 A C -0.080 177.539 177.584 0.059 0.000 1.076 90 A CA 0.463 52.562 52.037 0.103 0.000 0.767 90 A CB 0.202 19.285 19.000 0.138 0.000 1.017 90 A HN 0.656 nan 8.150 nan 0.000 0.511 91 Q N 0.202 120.046 119.800 0.072 0.000 2.321 91 Q HA 0.241 4.603 4.340 0.036 0.000 0.270 91 Q C 0.864 176.911 176.000 0.079 0.000 1.032 91 Q CA -0.777 55.036 55.803 0.018 0.000 0.784 91 Q CB 1.728 30.414 28.738 -0.087 0.000 1.264 91 Q HN 0.871 nan 8.270 nan 0.000 0.448 92 R N 2.748 123.289 120.500 0.067 0.000 2.096 92 R HA -0.046 4.316 4.340 0.036 0.000 0.235 92 R C -0.230 176.108 176.300 0.062 0.000 1.127 92 R CA 1.096 57.270 56.100 0.124 0.000 0.968 92 R CB 0.271 30.615 30.300 0.072 0.000 0.861 92 R HN 0.691 nan 8.270 nan 0.000 0.440 93 N N -0.055 118.587 118.700 -0.096 0.000 2.443 93 N HA 0.174 4.936 4.740 0.036 0.000 0.269 93 N C -2.287 172.994 175.510 -0.381 0.000 0.985 93 N CA -1.740 51.162 53.050 -0.247 0.000 0.921 93 N CB 2.093 40.492 38.487 -0.146 0.000 1.195 93 N HN -0.190 nan 8.380 nan 0.000 0.492 94 P HA -0.179 nan 4.420 nan 0.000 0.217 94 P C 0.852 177.910 177.300 -0.403 0.000 1.148 94 P CA 1.203 63.892 63.100 -0.684 0.000 0.834 94 P CB 0.212 31.227 31.700 -1.141 0.000 0.783 95 A N -0.604 122.032 122.820 -0.306 0.000 2.125 95 A HA -0.165 4.177 4.320 0.036 0.000 0.219 95 A C 1.551 179.036 177.584 -0.164 0.000 1.156 95 A CA 1.475 53.406 52.037 -0.177 0.000 0.671 95 A CB -0.980 17.941 19.000 -0.132 0.000 0.794 95 A HN 0.136 nan 8.150 nan 0.000 0.459 96 D N -0.082 120.199 120.400 -0.198 0.000 2.336 96 D HA 0.142 4.804 4.640 0.036 0.000 0.228 96 D C -0.322 175.828 176.300 -0.251 0.000 1.120 96 D CA 0.062 53.955 54.000 -0.179 0.000 0.839 96 D CB 0.231 40.947 40.800 -0.139 0.000 0.932 96 D HN 0.147 nan 8.370 nan 0.000 0.509 97 L N 2.283 123.281 121.223 -0.374 0.000 2.292 97 L HA 0.230 4.592 4.340 0.036 0.000 0.284 97 L C -1.753 174.725 176.870 -0.654 0.000 1.065 97 L CA -1.889 52.549 54.840 -0.671 0.000 0.806 97 L CB 1.094 42.458 42.059 -1.159 0.000 1.175 97 L HN -0.194 nan 8.230 nan 0.000 0.431 98 P HA -0.020 nan 4.420 nan 0.000 0.238 98 P C 0.657 177.892 177.300 -0.108 0.000 1.714 98 P CA 0.158 63.100 63.100 -0.262 0.000 0.908 98 P CB -0.288 31.302 31.700 -0.183 0.000 1.893 99 W N 0.982 122.294 121.300 0.019 0.000 2.380 99 W HA -0.032 4.650 4.660 0.035 0.000 0.317 99 W C 2.613 179.141 176.519 0.014 0.000 1.196 99 W CA 0.609 57.969 57.345 0.025 0.000 1.307 99 W CB -1.190 28.294 29.460 0.040 0.000 1.157 99 W HN 0.138 nan 8.180 nan 0.000 0.483 100 G N 0.372 109.328 108.800 0.259 0.000 2.516 100 G HA2 -0.301 3.681 3.960 0.036 0.000 0.221 100 G HA3 -0.301 3.681 3.960 0.036 0.000 0.221 100 G C 1.391 176.349 174.900 0.097 0.000 1.107 100 G CA 1.135 46.320 45.100 0.142 0.000 0.747 100 G HN 0.236 nan 8.290 nan 0.000 0.567 101 K N -0.501 119.951 120.400 0.088 0.000 2.367 101 K HA 0.279 4.621 4.320 0.036 0.000 0.194 101 K C 1.542 178.183 176.600 0.068 0.000 1.027 101 K CA -0.262 56.057 56.287 0.054 0.000 1.075 101 K CB 0.063 32.575 32.500 0.020 0.000 0.845 101 K HN 0.151 nan 8.250 nan 0.000 0.529 102 L N -0.489 120.807 121.223 0.121 0.000 2.388 102 L HA 0.231 4.593 4.340 0.036 0.000 0.209 102 L C 1.288 178.226 176.870 0.114 0.000 1.061 102 L CA 1.918 56.837 54.840 0.132 0.000 0.834 102 L CB 0.167 42.363 42.059 0.228 0.000 1.029 102 L HN 0.526 nan 8.230 nan 0.000 0.473 103 G N -0.505 108.369 108.800 0.123 0.000 2.192 103 G HA2 -0.197 3.785 3.960 0.036 0.000 0.193 103 G HA3 -0.197 3.785 3.960 0.036 0.000 0.193 103 G C 0.199 175.142 174.900 0.071 0.000 0.999 103 G CA 0.078 45.228 45.100 0.082 0.000 0.659 103 G HN 0.060 nan 8.290 nan 0.000 0.503 104 V N 1.995 121.962 119.914 0.089 0.000 2.508 104 V HA 0.375 4.516 4.120 0.036 0.000 0.281 104 V C 1.359 177.397 176.094 -0.092 0.000 1.041 104 V CA 1.060 63.344 62.300 -0.026 0.000 1.016 104 V CB 1.225 32.956 31.823 -0.153 0.000 0.984 104 V HN 0.651 nan 8.190 nan 0.000 0.478 105 E N 3.354 123.499 120.200 -0.091 0.000 2.399 105 E HA 0.088 4.460 4.350 0.036 0.000 0.205 105 E C -0.485 175.906 176.600 -0.349 0.000 0.906 105 E CA -0.076 56.214 56.400 -0.182 0.000 0.998 105 E CB 0.349 29.960 29.700 -0.147 0.000 1.002 105 E HN 0.599 nan 8.360 nan 0.000 0.501 106 Y N 1.845 122.024 120.300 -0.201 0.000 2.335 106 Y HA 0.399 4.971 4.550 0.037 0.000 0.338 106 Y C -0.300 175.392 175.900 -0.348 0.000 0.977 106 Y CA -1.194 56.779 58.100 -0.212 0.000 1.114 106 Y CB 2.250 40.623 38.460 -0.145 0.000 1.182 106 Y HN -0.056 nan 8.280 nan 0.000 0.463 107 V N 2.539 122.298 119.914 -0.259 0.000 2.483 107 V HA 0.555 4.696 4.120 0.036 0.000 0.297 107 V C -0.550 175.402 176.094 -0.238 0.000 1.027 107 V CA -1.055 60.998 62.300 -0.412 0.000 0.855 107 V CB 1.298 32.666 31.823 -0.759 0.000 0.995 107 V HN 0.711 nan 8.190 nan 0.000 0.424 108 I N 3.841 124.330 120.570 -0.135 0.000 2.329 108 I HA 0.248 4.440 4.170 0.036 0.000 0.295 108 I C 0.558 176.664 176.117 -0.018 0.000 1.109 108 I CA 0.080 61.351 61.300 -0.048 0.000 1.297 108 I CB 0.753 38.750 38.000 -0.005 0.000 1.433 108 I HN 0.799 nan 8.210 nan 0.000 0.509 109 E N 5.671 125.858 120.200 -0.021 0.000 1.944 109 E HA 0.044 4.416 4.350 0.036 0.000 0.272 109 E C 0.362 177.052 176.600 0.151 0.000 1.195 109 E CA -0.096 56.355 56.400 0.084 0.000 0.926 109 E CB 0.244 30.033 29.700 0.148 0.000 1.051 109 E HN 0.549 nan 8.360 nan 0.000 0.404 110 S N 1.064 116.862 115.700 0.164 0.000 2.754 110 S HA 0.008 4.500 4.470 0.036 0.000 0.247 110 S C 1.278 175.951 174.600 0.122 0.000 1.031 110 S CA 0.071 58.352 58.200 0.136 0.000 1.014 110 S CB -0.081 63.193 63.200 0.124 0.000 0.918 110 S HN 0.459 nan 8.310 nan 0.000 0.519 111 T N -1.438 113.207 114.554 0.152 0.000 2.904 111 T HA 0.309 4.681 4.350 0.036 0.000 0.267 111 T C 1.890 176.571 174.700 -0.032 0.000 1.059 111 T CA 1.421 63.572 62.100 0.084 0.000 1.137 111 T CB -0.769 68.167 68.868 0.113 0.000 0.879 111 T HN 1.336 nan 8.240 nan 0.000 0.467 112 G N 0.939 109.710 108.800 -0.048 0.000 2.194 112 G HA2 -0.198 3.784 3.960 0.036 0.000 0.236 112 G HA3 -0.198 3.784 3.960 0.036 0.000 0.236 112 G C 0.655 175.443 174.900 -0.186 0.000 0.987 112 G CA 0.265 45.316 45.100 -0.081 0.000 0.635 112 G HN 0.569 nan 8.290 nan 0.000 0.520 113 L N -0.667 120.293 121.223 -0.439 0.000 2.693 113 L HA 0.475 4.837 4.340 0.036 0.000 0.235 113 L C 0.359 176.797 176.870 -0.720 0.000 1.127 113 L CA 0.050 54.491 54.840 -0.666 0.000 0.914 113 L CB 0.212 41.699 42.059 -0.954 0.000 1.193 113 L HN 0.135 nan 8.230 nan 0.000 0.502 114 F N -0.875 119.132 119.950 0.095 0.000 2.597 114 F HA 0.202 4.751 4.527 0.036 0.000 0.336 114 F C 1.350 177.217 175.800 0.112 0.000 1.432 114 F CA -0.836 57.225 58.000 0.102 0.000 1.120 114 F CB -0.261 38.819 39.000 0.133 0.000 1.253 114 F HN -0.145 nan 8.300 nan 0.000 0.546 115 T N -2.435 112.221 114.554 0.171 0.000 3.107 115 T HA 0.492 4.864 4.350 0.036 0.000 0.249 115 T C 0.753 175.526 174.700 0.122 0.000 1.096 115 T CA 0.072 62.252 62.100 0.133 0.000 1.012 115 T CB 0.080 68.992 68.868 0.072 0.000 0.977 115 T HN 0.260 nan 8.240 nan 0.000 0.527 116 A N 1.840 124.743 122.820 0.140 0.000 2.279 116 A HA 0.600 4.942 4.320 0.036 0.000 0.306 116 A C 1.476 179.130 177.584 0.117 0.000 1.300 116 A CA -0.651 51.452 52.037 0.111 0.000 0.925 116 A CB 0.696 19.758 19.000 0.103 0.000 1.152 116 A HN 0.269 nan 8.150 nan 0.000 0.544 117 K N 3.402 123.862 120.400 0.099 0.000 2.137 117 K HA -0.301 4.041 4.320 0.036 0.000 0.216 117 K C 1.738 178.393 176.600 0.091 0.000 1.052 117 K CA 3.042 59.388 56.287 0.098 0.000 0.939 117 K CB -0.496 32.052 32.500 0.080 0.000 0.724 117 K HN 0.799 nan 8.250 nan 0.000 0.465 118 A N -0.007 122.858 122.820 0.075 0.000 1.877 118 A HA 0.033 4.375 4.320 0.036 0.000 0.216 118 A C 2.418 180.031 177.584 0.049 0.000 1.186 118 A CA 2.241 54.311 52.037 0.056 0.000 0.620 118 A CB -1.128 17.900 19.000 0.046 0.000 0.822 118 A HN 0.530 nan 8.150 nan 0.000 0.443 119 A N -0.558 122.307 122.820 0.076 0.000 2.015 119 A HA 0.283 4.625 4.320 0.036 0.000 0.219 119 A C 2.319 179.920 177.584 0.029 0.000 1.163 119 A CA 1.734 53.813 52.037 0.070 0.000 0.646 119 A CB -0.663 18.450 19.000 0.188 0.000 0.806 119 A HN 1.001 nan 8.150 nan 0.000 0.448 120 A N -0.400 122.495 122.820 0.124 0.000 2.072 120 A HA 0.042 4.384 4.320 0.036 0.000 0.216 120 A C 1.678 179.360 177.584 0.165 0.000 1.156 120 A CA 0.930 53.087 52.037 0.199 0.000 0.701 120 A CB -0.300 18.868 19.000 0.280 0.000 0.816 120 A HN 0.579 nan 8.150 nan 0.000 0.458 121 E N -0.153 120.102 120.200 0.090 0.000 2.409 121 E HA -0.080 4.292 4.350 0.036 0.000 0.198 121 E C 1.833 178.449 176.600 0.027 0.000 1.024 121 E CA 0.377 56.824 56.400 0.078 0.000 0.861 121 E CB -0.207 29.525 29.700 0.054 0.000 0.788 121 E HN 0.634 nan 8.360 nan 0.000 0.521 122 G N 0.615 109.369 108.800 -0.077 0.000 2.470 122 G HA2 -0.239 3.743 3.960 0.036 0.000 0.220 122 G HA3 -0.239 3.743 3.960 0.036 0.000 0.220 122 G C 1.193 176.028 174.900 -0.108 0.000 1.121 122 G CA 0.452 45.459 45.100 -0.155 0.000 0.766 122 G HN 0.343 nan 8.290 nan 0.000 0.553 123 H N 0.088 119.217 119.070 0.098 0.000 2.462 123 H HA 0.100 4.678 4.556 0.037 0.000 0.292 123 H C 2.581 178.030 175.328 0.201 0.000 1.049 123 H CA 0.692 56.886 56.048 0.243 0.000 1.334 123 H CB 0.054 29.936 29.762 0.199 0.000 1.404 123 H HN 0.330 nan 8.280 nan 0.000 0.544 124 L N 0.029 121.371 121.223 0.199 0.000 2.072 124 L HA -0.090 4.271 4.340 0.036 0.000 0.205 124 L C 2.747 179.671 176.870 0.090 0.000 1.079 124 L CA 0.914 55.821 54.840 0.112 0.000 0.752 124 L CB -0.275 41.819 42.059 0.058 0.000 0.906 124 L HN 0.051 nan 8.230 nan 0.000 0.436 125 R N 0.074 120.612 120.500 0.063 0.000 2.115 125 R HA -0.083 4.279 4.340 0.036 0.000 0.230 125 R C 2.303 178.634 176.300 0.051 0.000 1.111 125 R CA 1.064 57.183 56.100 0.032 0.000 0.976 125 R CB -0.509 29.787 30.300 -0.006 0.000 0.870 125 R HN 0.430 nan 8.270 nan 0.000 0.445 126 G N -0.738 108.124 108.800 0.103 0.000 2.470 126 G HA2 -0.074 3.908 3.960 0.036 0.000 0.220 126 G HA3 -0.074 3.908 3.960 0.036 0.000 0.220 126 G C 0.825 175.831 174.900 0.176 0.000 1.121 126 G CA 0.925 46.086 45.100 0.102 0.000 0.766 126 G HN 0.514 nan 8.290 nan 0.000 0.553 127 G N -2.160 106.768 108.800 0.212 0.000 2.174 127 G HA2 0.347 4.328 3.960 0.036 0.000 0.140 127 G HA3 0.347 4.328 3.960 0.036 0.000 0.140 127 G C 0.079 175.079 174.900 0.167 0.000 1.031 127 G CA 0.086 45.290 45.100 0.175 0.000 0.728 127 G HN 1.129 nan 8.290 nan 0.000 0.496 128 A N -0.250 122.661 122.820 0.152 0.000 2.311 128 A HA 0.902 5.244 4.320 0.036 0.000 0.334 128 A C 1.053 178.613 177.584 -0.040 0.000 1.139 128 A CA -0.282 51.751 52.037 -0.007 0.000 0.830 128 A CB 0.971 19.883 19.000 -0.148 0.000 1.234 128 A HN 0.198 nan 8.150 nan 0.000 0.483 129 R N -0.048 120.370 120.500 -0.138 0.000 2.087 129 R HA 0.152 4.514 4.340 0.036 0.000 0.216 129 R C -0.150 176.075 176.300 -0.125 0.000 1.114 129 R CA 0.647 56.671 56.100 -0.127 0.000 1.002 129 R CB 0.006 30.191 30.300 -0.190 0.000 0.903 129 R HN 0.492 nan 8.270 nan 0.000 0.445 130 K N 0.827 121.031 120.400 -0.327 0.000 2.395 130 K HA 0.501 4.843 4.320 0.036 0.000 0.247 130 K C -1.044 175.484 176.600 -0.121 0.000 0.973 130 K CA -0.813 55.348 56.287 -0.209 0.000 0.828 130 K CB 2.864 35.145 32.500 -0.366 0.000 1.272 130 K HN -0.204 nan 8.250 nan 0.000 0.439 131 V N 1.236 121.151 119.914 0.002 0.000 2.612 131 V HA 0.276 4.418 4.120 0.036 0.000 0.301 131 V C -0.730 175.386 176.094 0.037 0.000 1.059 131 V CA -1.023 61.274 62.300 -0.005 0.000 0.886 131 V CB 2.109 33.957 31.823 0.040 0.000 1.007 131 V HN 0.415 nan 8.190 nan 0.000 0.426 132 V N 6.039 125.961 119.914 0.015 0.000 2.370 132 V HA 0.463 4.605 4.120 0.036 0.000 0.279 132 V C 0.076 176.194 176.094 0.038 0.000 1.029 132 V CA -0.348 61.964 62.300 0.020 0.000 0.870 132 V CB 1.637 33.452 31.823 -0.013 0.000 0.984 132 V HN 0.688 nan 8.190 nan 0.000 0.451 133 I N 4.546 125.158 120.570 0.070 0.000 2.352 133 I HA 0.144 4.336 4.170 0.036 0.000 0.290 133 I C 1.170 177.366 176.117 0.132 0.000 1.036 133 I CA 0.038 61.402 61.300 0.106 0.000 1.336 133 I CB 1.716 39.787 38.000 0.118 0.000 1.407 133 I HN 0.743 nan 8.210 nan 0.000 0.497 134 S N 5.189 120.986 115.700 0.163 0.000 2.967 134 S HA 0.555 5.047 4.470 0.036 0.000 0.254 134 S C 0.167 174.916 174.600 0.249 0.000 1.089 134 S CA -0.273 58.101 58.200 0.289 0.000 1.183 134 S CB -0.356 63.004 63.200 0.267 0.000 0.848 134 S HN 0.753 nan 8.310 nan 0.000 0.477 135 A N 0.536 123.468 122.820 0.187 0.000 2.522 135 A HA 0.666 5.008 4.320 0.036 0.000 0.291 135 A C -3.414 174.219 177.584 0.082 0.000 1.039 135 A CA -1.493 50.592 52.037 0.079 0.000 0.643 135 A CB -0.086 18.925 19.000 0.019 0.000 1.310 135 A HN 0.223 nan 8.150 nan 0.000 0.436 136 P HA 0.386 nan 4.420 nan 0.000 0.262 136 P C -0.080 177.247 177.300 0.045 0.000 1.199 136 P CA 0.853 63.977 63.100 0.041 0.000 0.763 136 P CB 0.833 32.544 31.700 0.018 0.000 0.790 137 A N 3.486 126.337 122.820 0.052 0.000 2.247 137 A HA 0.818 5.159 4.320 0.036 0.000 0.313 137 A C 0.015 177.627 177.584 0.047 0.000 1.109 137 A CA -0.141 51.932 52.037 0.059 0.000 0.890 137 A CB 0.691 19.734 19.000 0.071 0.000 1.239 137 A HN 0.529 nan 8.150 nan 0.000 0.506 138 S N -2.760 112.973 115.700 0.054 0.000 2.579 138 S HA 0.686 5.178 4.470 0.036 0.000 0.272 138 S C 0.204 174.836 174.600 0.053 0.000 1.141 138 S CA 0.282 58.509 58.200 0.045 0.000 0.843 138 S CB 1.214 64.438 63.200 0.040 0.000 1.122 138 S HN 2.651 nan 8.310 nan 0.000 0.468 139 G N -0.261 108.566 108.800 0.046 0.000 2.184 139 G HA2 0.327 4.309 3.960 0.036 0.000 0.206 139 G HA3 0.327 4.309 3.960 0.036 0.000 0.206 139 G C 1.245 176.175 174.900 0.050 0.000 0.995 139 G CA 0.677 45.806 45.100 0.049 0.000 0.651 139 G HN 2.487 nan 8.290 nan 0.000 0.511 140 G N -0.861 107.966 108.800 0.045 0.000 2.201 140 G HA2 0.284 4.266 3.960 0.036 0.000 0.212 140 G HA3 0.284 4.266 3.960 0.036 0.000 0.212 140 G C 0.928 175.855 174.900 0.044 0.000 0.994 140 G CA 1.068 46.195 45.100 0.044 0.000 0.644 140 G HN 2.246 nan 8.290 nan 0.000 0.508 141 A N 0.493 123.343 122.820 0.050 0.000 2.580 141 A HA 0.466 4.808 4.320 0.036 0.000 0.244 141 A C 0.762 178.346 177.584 -0.001 0.000 1.045 141 A CA 1.462 53.526 52.037 0.046 0.000 0.761 141 A CB 0.149 19.187 19.000 0.063 0.000 0.962 141 A HN 1.131 nan 8.150 nan 0.000 0.512 142 K N 2.488 122.848 120.400 -0.065 0.000 2.451 142 K HA 0.181 4.523 4.320 0.036 0.000 0.280 142 K C -0.282 176.262 176.600 -0.094 0.000 1.020 142 K CA 0.782 56.965 56.287 -0.173 0.000 1.008 142 K CB 0.140 32.296 32.500 -0.574 0.000 0.917 142 K HN 0.550 nan 8.250 nan 0.000 0.478 143 T N 6.238 120.756 114.554 -0.060 0.000 2.743 143 T HA 0.385 4.757 4.350 0.036 0.000 0.292 143 T C -0.443 174.242 174.700 -0.024 0.000 0.972 143 T CA -0.611 61.475 62.100 -0.024 0.000 0.967 143 T CB 0.072 68.937 68.868 -0.005 0.000 0.926 143 T HN 0.406 nan 8.240 nan 0.000 0.459 144 L N 3.228 124.441 121.223 -0.017 0.000 2.334 144 L HA 0.757 5.119 4.340 0.036 0.000 0.276 144 L C -0.578 176.274 176.870 -0.030 0.000 1.014 144 L CA -1.228 53.605 54.840 -0.012 0.000 0.815 144 L CB 1.929 43.996 42.059 0.012 0.000 1.268 144 L HN 0.286 nan 8.230 nan 0.000 0.428 145 V N 3.748 123.639 119.914 -0.037 0.000 2.409 145 V HA 0.298 4.440 4.120 0.036 0.000 0.290 145 V C 0.287 176.342 176.094 -0.064 0.000 1.017 145 V CA -0.660 61.604 62.300 -0.060 0.000 0.841 145 V CB 1.667 33.456 31.823 -0.058 0.000 1.003 145 V HN 0.673 nan 8.190 nan 0.000 0.426 146 M N 3.301 122.825 119.600 -0.127 0.000 2.255 146 M HA 0.138 4.640 4.480 0.036 0.000 0.356 146 M C 1.509 177.760 176.300 -0.082 0.000 1.338 146 M CA 1.565 56.732 55.300 -0.221 0.000 0.962 146 M CB -0.856 31.545 32.600 -0.332 0.000 1.877 146 M HN 1.092 nan 8.290 nan 0.000 0.463 147 G N 2.651 111.503 108.800 0.086 0.000 2.179 147 G HA2 -0.202 3.780 3.960 0.036 0.000 0.260 147 G HA3 -0.202 3.780 3.960 0.036 0.000 0.260 147 G C 0.509 175.386 174.900 -0.038 0.000 0.977 147 G CA 0.343 45.481 45.100 0.064 0.000 0.641 147 G HN 0.562 nan 8.290 nan 0.000 0.533 148 V N 0.106 119.930 119.914 -0.149 0.000 3.029 148 V HA 0.259 4.401 4.120 0.036 0.000 0.230 148 V C 1.492 177.358 176.094 -0.380 0.000 1.254 148 V CA 1.512 63.524 62.300 -0.479 0.000 1.276 148 V CB 0.402 32.007 31.823 -0.363 0.000 1.080 148 V HN 0.680 nan 8.190 nan 0.000 0.495 149 N N 0.320 118.897 118.700 -0.206 0.000 2.110 149 N HA -0.013 4.749 4.740 0.036 0.000 0.230 149 N C 1.140 176.573 175.510 -0.128 0.000 1.353 149 N CA 0.572 53.534 53.050 -0.147 0.000 0.807 149 N CB -0.404 38.034 38.487 -0.082 0.000 1.244 149 N HN 0.693 nan 8.380 nan 0.000 0.504 150 H N -0.581 118.374 119.070 -0.191 0.000 2.543 150 H HA 0.049 4.627 4.556 0.037 0.000 0.286 150 H C 0.773 176.032 175.328 -0.115 0.000 1.037 150 H CA 1.465 57.378 56.048 -0.224 0.000 1.250 150 H CB -0.577 28.920 29.762 -0.441 0.000 1.373 150 H HN 0.437 nan 8.280 nan 0.000 0.580 151 H N 0.228 119.019 119.070 -0.464 0.000 2.551 151 H HA 0.063 4.641 4.556 0.037 0.000 0.266 151 H C 0.879 176.264 175.328 0.094 0.000 0.977 151 H CA 0.426 56.401 56.048 -0.121 0.000 1.163 151 H CB 0.393 30.023 29.762 -0.220 0.000 1.381 151 H HN 0.627 nan 8.280 nan 0.000 0.581 152 E N 0.720 121.034 120.200 0.190 0.000 2.416 152 E HA -0.094 4.278 4.350 0.036 0.000 0.189 152 E C -0.586 176.216 176.600 0.337 0.000 1.091 152 E CA -0.172 56.346 56.400 0.197 0.000 0.889 152 E CB 0.048 29.826 29.700 0.131 0.000 1.015 152 E HN 0.399 nan 8.360 nan 0.000 0.479 153 Y N 2.391 122.852 120.300 0.268 0.000 2.436 153 Y HA 0.096 4.668 4.550 0.037 0.000 0.336 153 Y C -0.130 175.876 175.900 0.177 0.000 1.049 153 Y CA -0.993 57.315 58.100 0.346 0.000 1.294 153 Y CB 0.327 38.985 38.460 0.329 0.000 1.179 153 Y HN -0.173 nan 8.280 nan 0.000 0.520 154 N N 9.117 127.485 118.700 -0.554 0.000 2.589 154 N HA 0.235 4.997 4.740 0.036 0.000 0.232 154 N C -2.139 172.747 175.510 -1.040 0.000 1.015 154 N CA -2.093 50.470 53.050 -0.811 0.000 0.931 154 N CB 1.547 39.521 38.487 -0.856 0.000 1.150 154 N HN 0.427 nan 8.380 nan 0.000 0.512 155 P HA -0.213 nan 4.420 nan 0.000 0.220 155 P C 0.998 178.027 177.300 -0.451 0.000 1.155 155 P CA 1.736 64.440 63.100 -0.659 0.000 0.880 155 P CB 0.294 31.807 31.700 -0.312 0.000 0.790 156 S N -2.848 112.627 115.700 -0.374 0.000 2.535 156 S HA 0.113 4.604 4.470 0.036 0.000 0.214 156 S C 1.673 176.161 174.600 -0.187 0.000 0.980 156 S CA 0.144 58.217 58.200 -0.212 0.000 0.907 156 S CB -0.146 62.987 63.200 -0.111 0.000 0.790 156 S HN 0.006 nan 8.310 nan 0.000 0.510 157 E N 1.105 121.070 120.200 -0.391 0.000 2.473 157 E HA 0.220 4.592 4.350 0.036 0.000 0.204 157 E C -0.527 175.987 176.600 -0.145 0.000 0.994 157 E CA 0.096 56.335 56.400 -0.269 0.000 0.945 157 E CB 0.323 29.789 29.700 -0.391 0.000 0.990 157 E HN 0.774 nan 8.360 nan 0.000 0.493 158 H N -1.168 117.754 119.070 -0.247 0.000 2.589 158 H HA 0.345 4.922 4.556 0.036 0.000 0.335 158 H C -0.445 174.727 175.328 -0.260 0.000 1.019 158 H CA -0.526 55.471 56.048 -0.085 0.000 1.213 158 H CB 1.335 31.160 29.762 0.106 0.000 1.472 158 H HN 0.102 nan 8.280 nan 0.000 0.508 159 H N 1.213 120.422 119.070 0.232 0.000 3.255 159 H HA 0.243 4.821 4.556 0.036 0.000 0.256 159 H C -0.260 175.142 175.328 0.123 0.000 1.049 159 H CA 0.083 56.220 56.048 0.148 0.000 1.202 159 H CB 1.317 31.126 29.762 0.079 0.000 1.497 159 H HN 0.246 nan 8.280 nan 0.000 0.503 160 V N 2.706 122.761 119.914 0.234 0.000 2.443 160 V HA 0.260 4.402 4.120 0.036 0.000 0.272 160 V C -0.499 175.672 176.094 0.128 0.000 1.002 160 V CA -0.813 61.586 62.300 0.165 0.000 0.840 160 V CB 1.374 33.295 31.823 0.162 0.000 1.042 160 V HN 0.197 nan 8.190 nan 0.000 0.446 161 V N 1.830 121.805 119.914 0.101 0.000 2.834 161 V HA 0.864 5.006 4.120 0.036 0.000 0.313 161 V C 0.145 176.267 176.094 0.047 0.000 1.060 161 V CA -0.502 61.831 62.300 0.055 0.000 0.989 161 V CB 2.065 33.912 31.823 0.040 0.000 1.041 161 V HN 0.671 nan 8.190 nan 0.000 0.459 162 S N 1.493 117.213 115.700 0.033 0.000 2.456 162 S HA 0.347 4.839 4.470 0.036 0.000 0.316 162 S C 0.472 175.095 174.600 0.039 0.000 1.089 162 S CA -0.493 57.737 58.200 0.051 0.000 1.101 162 S CB 0.632 63.864 63.200 0.054 0.000 0.995 162 S HN 0.967 nan 8.310 nan 0.000 0.468 163 N N 4.177 122.909 118.700 0.053 0.000 2.501 163 N HA 0.299 5.061 4.740 0.036 0.000 0.195 163 N C 0.530 176.103 175.510 0.105 0.000 1.213 163 N CA 0.915 53.971 53.050 0.010 0.000 0.864 163 N CB -0.431 37.995 38.487 -0.101 0.000 0.999 163 N HN 1.054 nan 8.380 nan 0.000 0.454 164 A N -1.246 121.656 122.820 0.136 0.000 6.495 164 A HA -0.121 4.220 4.320 0.036 0.000 0.228 164 A C 0.348 178.079 177.584 0.245 0.000 2.309 164 A CA 0.303 52.428 52.037 0.146 0.000 0.692 164 A CB -2.043 17.018 19.000 0.103 0.000 0.890 164 A HN 0.787 nan 8.150 nan 0.000 0.359 165 S N -1.261 114.523 115.700 0.141 0.000 2.707 165 S HA 0.505 4.997 4.470 0.036 0.000 0.276 165 S C 1.565 176.211 174.600 0.076 0.000 1.179 165 S CA 0.172 58.390 58.200 0.030 0.000 0.992 165 S CB 0.821 64.019 63.200 -0.003 0.000 1.030 165 S HN 2.375 nan 8.310 nan 0.000 0.554 166 C N -0.460 118.784 119.300 -0.092 0.000 2.446 166 C HA 0.027 4.509 4.460 0.036 0.000 0.277 166 C C 2.545 177.656 174.990 0.200 0.000 1.275 166 C CA 1.017 60.113 59.018 0.129 0.000 1.727 166 C CB -2.229 25.600 27.740 0.147 0.000 2.010 166 C HN 0.892 nan 8.230 nan 0.000 0.486 167 T N 1.649 116.295 114.554 0.155 0.000 2.737 167 T HA -0.115 4.256 4.350 0.036 0.000 0.265 167 T C 1.902 176.539 174.700 -0.105 0.000 1.038 167 T CA 2.402 64.496 62.100 -0.010 0.000 1.144 167 T CB -0.778 68.144 68.868 0.090 0.000 0.866 167 T HN 0.677 nan 8.240 nan 0.000 0.434 168 T N 2.547 117.087 114.554 -0.024 0.000 2.737 168 T HA -0.131 4.241 4.350 0.036 0.000 0.269 168 T C 1.927 176.602 174.700 -0.041 0.000 1.040 168 T CA 0.929 63.011 62.100 -0.029 0.000 1.142 168 T CB -0.350 68.522 68.868 0.008 0.000 0.861 168 T HN 0.312 nan 8.240 nan 0.000 0.456 169 N N 0.211 118.914 118.700 0.005 0.000 2.381 169 N HA -0.050 4.712 4.740 0.036 0.000 0.182 169 N C 1.991 177.454 175.510 -0.080 0.000 1.025 169 N CA 0.612 53.668 53.050 0.010 0.000 0.888 169 N CB -0.236 38.340 38.487 0.148 0.000 0.965 169 N HN 0.450 nan 8.380 nan 0.000 0.438 170 C N -0.220 118.939 119.300 -0.235 0.000 2.527 170 C HA 0.261 4.743 4.460 0.036 0.000 0.280 170 C C 2.529 177.368 174.990 -0.252 0.000 1.353 170 C CA -0.310 58.490 59.018 -0.363 0.000 1.749 170 C CB -1.039 26.091 27.740 -1.017 0.000 2.088 170 C HN 0.333 nan 8.230 nan 0.000 0.508 171 L N 1.261 122.350 121.223 -0.223 0.000 2.023 171 L HA 0.073 4.435 4.340 0.036 0.000 0.205 171 L C 2.977 179.777 176.870 -0.116 0.000 1.073 171 L CA 1.728 56.471 54.840 -0.162 0.000 0.745 171 L CB -0.867 41.110 42.059 -0.137 0.000 0.900 171 L HN 0.422 nan 8.230 nan 0.000 0.435 172 A N 0.843 123.611 122.820 -0.087 0.000 1.881 172 A HA -0.243 4.099 4.320 0.036 0.000 0.219 172 A C -0.128 177.440 177.584 -0.026 0.000 1.215 172 A CA 2.469 54.473 52.037 -0.056 0.000 0.648 172 A CB -2.187 16.777 19.000 -0.060 0.000 0.832 172 A HN 0.349 nan 8.150 nan 0.000 0.455 173 P HA -0.202 nan 4.420 nan 0.000 0.218 173 P C 1.376 178.681 177.300 0.009 0.000 1.154 173 P CA 1.522 64.629 63.100 0.011 0.000 0.872 173 P CB -0.127 31.565 31.700 -0.014 0.000 0.790 174 I N -1.364 119.167 120.570 -0.066 0.000 2.133 174 I HA -0.141 4.051 4.170 0.036 0.000 0.238 174 I C 2.268 178.302 176.117 -0.138 0.000 1.074 174 I CA 1.491 62.708 61.300 -0.138 0.000 1.342 174 I CB -1.708 36.175 38.000 -0.194 0.000 1.053 174 I HN -0.151 nan 8.210 nan 0.000 0.404 175 V N 0.821 120.657 119.914 -0.129 0.000 2.688 175 V HA -0.285 3.857 4.120 0.036 0.000 0.256 175 V C 2.527 178.628 176.094 0.012 0.000 1.084 175 V CA 1.756 63.986 62.300 -0.116 0.000 1.103 175 V CB -1.276 30.490 31.823 -0.095 0.000 0.688 175 V HN 0.517 nan 8.190 nan 0.000 0.480 176 H N -0.404 118.639 119.070 -0.046 0.000 2.343 176 H HA -0.068 4.510 4.556 0.036 0.000 0.303 176 H C 2.295 177.662 175.328 0.066 0.000 1.068 176 H CA 1.659 57.717 56.048 0.016 0.000 1.359 176 H CB 0.412 30.197 29.762 0.038 0.000 1.402 176 H HN 0.294 nan 8.280 nan 0.000 0.515 177 V N 1.529 121.467 119.914 0.041 0.000 2.343 177 V HA -0.272 3.870 4.120 0.036 0.000 0.247 177 V C 2.816 178.943 176.094 0.055 0.000 1.051 177 V CA 1.443 63.764 62.300 0.035 0.000 1.036 177 V CB -0.565 31.236 31.823 -0.036 0.000 0.654 177 V HN 0.332 nan 8.190 nan 0.000 0.451 178 L N -0.665 120.555 121.223 -0.004 0.000 1.994 178 L HA -0.149 4.213 4.340 0.036 0.000 0.208 178 L C 2.488 179.467 176.870 0.183 0.000 1.071 178 L CA 1.286 56.183 54.840 0.095 0.000 0.745 178 L CB -0.734 41.282 42.059 -0.071 0.000 0.892 178 L HN 0.159 nan 8.230 nan 0.000 0.431 179 V N -0.012 119.943 119.914 0.069 0.000 2.407 179 V HA -0.291 3.851 4.120 0.036 0.000 0.248 179 V C 2.536 178.626 176.094 -0.006 0.000 1.055 179 V CA 1.926 64.257 62.300 0.051 0.000 1.049 179 V CB -0.425 31.426 31.823 0.046 0.000 0.662 179 V HN 0.410 nan 8.190 nan 0.000 0.455 180 K N -0.187 120.156 120.400 -0.094 0.000 2.103 180 K HA -0.100 4.242 4.320 0.036 0.000 0.204 180 K C 1.905 178.454 176.600 -0.084 0.000 1.052 180 K CA 1.005 57.192 56.287 -0.167 0.000 0.945 180 K CB 0.021 32.278 32.500 -0.405 0.000 0.722 180 K HN 0.369 nan 8.250 nan 0.000 0.443 181 E N -0.492 119.728 120.200 0.034 0.000 2.511 181 E HA -0.000 4.372 4.350 0.036 0.000 0.196 181 E C 0.791 177.289 176.600 -0.170 0.000 1.066 181 E CA 0.841 57.258 56.400 0.027 0.000 0.871 181 E CB 0.559 30.442 29.700 0.306 0.000 0.863 181 E HN 0.592 nan 8.360 nan 0.000 0.520 182 G N 0.902 109.644 108.800 -0.097 0.000 2.141 182 G HA2 -0.297 3.685 3.960 0.036 0.000 0.242 182 G HA3 -0.297 3.685 3.960 0.036 0.000 0.242 182 G C 0.637 175.427 174.900 -0.183 0.000 0.982 182 G CA 0.242 45.252 45.100 -0.151 0.000 0.662 182 G HN 0.283 nan 8.290 nan 0.000 0.527 183 F N 1.172 121.133 119.950 0.018 0.000 2.259 183 F HA 0.364 4.913 4.527 0.037 0.000 0.298 183 F C 2.119 177.979 175.800 0.101 0.000 1.088 183 F CA 1.821 59.855 58.000 0.056 0.000 1.358 183 F CB -0.201 38.841 39.000 0.070 0.000 1.040 183 F HN 0.955 nan 8.300 nan 0.000 0.505 184 G N 0.380 109.330 108.800 0.250 0.000 2.825 184 G HA2 -0.099 3.883 3.960 0.036 0.000 0.684 184 G HA3 -0.099 3.883 3.960 0.036 0.000 0.684 184 G C -1.147 173.921 174.900 0.280 0.000 1.528 184 G CA -0.588 44.628 45.100 0.193 0.000 0.963 184 G HN 0.157 nan 8.290 nan 0.000 0.577 185 V N 2.561 122.605 119.914 0.216 0.000 2.380 185 V HA 0.388 4.530 4.120 0.036 0.000 0.286 185 V C 1.096 177.305 176.094 0.192 0.000 1.015 185 V CA 0.290 62.754 62.300 0.274 0.000 0.834 185 V CB 1.185 33.104 31.823 0.160 0.000 1.009 185 V HN 1.009 nan 8.190 nan 0.000 0.428 186 Q N 2.898 122.815 119.800 0.195 0.000 2.036 186 Q HA 0.064 4.426 4.340 0.036 0.000 0.195 186 Q C 0.567 176.640 176.000 0.121 0.000 0.971 186 Q CA 1.518 57.397 55.803 0.126 0.000 0.826 186 Q CB 0.530 29.329 28.738 0.101 0.000 0.896 186 Q HN 0.891 nan 8.270 nan 0.000 0.449 187 T N -2.486 112.157 114.554 0.149 0.000 2.923 187 T HA 0.745 5.117 4.350 0.036 0.000 0.311 187 T C -0.556 174.248 174.700 0.173 0.000 1.183 187 T CA -0.529 61.649 62.100 0.130 0.000 1.020 187 T CB 1.911 70.841 68.868 0.105 0.000 1.165 187 T HN 0.245 nan 8.240 nan 0.000 0.482 188 G N 1.171 110.050 108.800 0.131 0.000 2.746 188 G HA2 0.624 4.606 3.960 0.036 0.000 0.297 188 G HA3 0.624 4.606 3.960 0.036 0.000 0.297 188 G C -1.830 173.107 174.900 0.063 0.000 1.426 188 G CA -0.883 44.294 45.100 0.129 0.000 0.989 188 G HN 0.854 nan 8.290 nan 0.000 0.520 189 L N 1.873 123.126 121.223 0.051 0.000 2.381 189 L HA 0.657 5.018 4.340 0.036 0.000 0.274 189 L C 0.097 176.976 176.870 0.014 0.000 0.988 189 L CA -0.909 53.949 54.840 0.030 0.000 0.824 189 L CB 2.186 44.273 42.059 0.045 0.000 1.263 189 L HN 0.799 nan 8.230 nan 0.000 0.410 190 M N 1.329 120.928 119.600 -0.003 0.000 2.644 190 M HA 0.775 5.277 4.480 0.036 0.000 0.316 190 M C -0.861 175.440 176.300 0.002 0.000 1.200 190 M CA -0.072 55.221 55.300 -0.012 0.000 0.944 190 M CB 2.249 34.826 32.600 -0.038 0.000 1.691 190 M HN 0.282 nan 8.290 nan 0.000 0.471 191 T N 0.918 115.483 114.554 0.019 0.000 3.011 191 T HA 0.455 4.827 4.350 0.036 0.000 0.303 191 T C -1.198 173.542 174.700 0.067 0.000 0.997 191 T CA -0.619 61.515 62.100 0.057 0.000 1.007 191 T CB 1.600 70.559 68.868 0.151 0.000 1.017 191 T HN 0.835 nan 8.240 nan 0.000 0.443 192 T N 3.221 117.823 114.554 0.081 0.000 2.758 192 T HA 0.543 4.915 4.350 0.036 0.000 0.285 192 T C -0.215 174.590 174.700 0.175 0.000 0.981 192 T CA -0.642 61.533 62.100 0.125 0.000 0.965 192 T CB -0.151 68.832 68.868 0.191 0.000 0.927 192 T HN 0.361 nan 8.240 nan 0.000 0.448 193 I N 6.691 127.333 120.570 0.120 0.000 2.227 193 I HA 0.213 4.405 4.170 0.036 0.000 0.297 193 I C 0.837 177.002 176.117 0.081 0.000 1.173 193 I CA -0.273 61.103 61.300 0.127 0.000 1.356 193 I CB -0.359 37.652 38.000 0.018 0.000 1.485 193 I HN 0.584 nan 8.210 nan 0.000 0.604 194 H N 4.676 123.779 119.070 0.055 0.000 2.580 194 H HA 0.308 4.885 4.556 0.036 0.000 0.322 194 H C 0.202 175.519 175.328 -0.019 0.000 1.082 194 H CA -0.267 55.783 56.048 0.003 0.000 1.383 194 H CB 1.295 31.077 29.762 0.033 0.000 1.450 194 H HN 0.546 nan 8.280 nan 0.000 0.505 195 S N 4.768 120.414 115.700 -0.090 0.000 2.580 195 S HA 0.103 4.595 4.470 0.036 0.000 0.274 195 S C 0.042 174.675 174.600 0.056 0.000 1.329 195 S CA -0.807 57.322 58.200 -0.118 0.000 1.036 195 S CB 0.295 63.321 63.200 -0.291 0.000 0.919 195 S HN 0.514 nan 8.310 nan 0.000 0.515 196 Y N 0.926 121.303 120.300 0.128 0.000 2.469 196 Y HA 0.483 5.054 4.550 0.035 0.000 0.353 196 Y C 0.651 176.608 175.900 0.096 0.000 1.269 196 Y CA -0.330 57.833 58.100 0.106 0.000 1.504 196 Y CB -0.668 37.829 38.460 0.062 0.000 1.369 196 Y HN 0.953 nan 8.280 nan 0.000 0.654 197 T N -3.234 111.528 114.554 0.346 0.000 2.804 197 T HA 0.663 5.035 4.350 0.036 0.000 0.290 197 T C 0.820 175.608 174.700 0.147 0.000 1.099 197 T CA -0.650 61.579 62.100 0.215 0.000 1.011 197 T CB 1.160 70.094 68.868 0.110 0.000 1.291 197 T HN 1.003 nan 8.240 nan 0.000 0.523 198 A N 0.597 123.472 122.820 0.092 0.000 2.084 198 A HA -0.009 4.332 4.320 0.036 0.000 0.221 198 A C 2.254 179.852 177.584 0.022 0.000 1.161 198 A CA 2.354 54.420 52.037 0.048 0.000 0.653 198 A CB -1.693 17.326 19.000 0.032 0.000 0.802 198 A HN 1.235 nan 8.150 nan 0.000 0.457 199 T N -2.900 111.665 114.554 0.019 0.000 3.113 199 T HA 0.122 4.494 4.350 0.036 0.000 0.256 199 T C 0.803 175.505 174.700 0.004 0.000 1.131 199 T CA 0.366 62.468 62.100 0.004 0.000 1.074 199 T CB -0.134 68.730 68.868 -0.006 0.000 0.944 199 T HN 0.565 nan 8.240 nan 0.000 0.516 200 Q N 0.568 120.373 119.800 0.008 0.000 2.212 200 Q HA 0.541 4.903 4.340 0.036 0.000 0.238 200 Q C -0.912 175.060 176.000 -0.047 0.000 0.955 200 Q CA -0.828 54.968 55.803 -0.011 0.000 0.906 200 Q CB 0.922 29.662 28.738 0.002 0.000 1.215 200 Q HN 0.050 nan 8.270 nan 0.000 0.478 201 K N 0.111 120.476 120.400 -0.057 0.000 2.182 201 K HA 0.165 4.507 4.320 0.036 0.000 0.262 201 K C 0.682 177.220 176.600 -0.103 0.000 0.957 201 K CA -0.178 56.069 56.287 -0.067 0.000 0.842 201 K CB 1.413 33.886 32.500 -0.044 0.000 1.099 201 K HN 0.719 nan 8.250 nan 0.000 0.438 202 T N -1.516 112.976 114.554 -0.104 0.000 2.746 202 T HA -0.071 4.301 4.350 0.036 0.000 0.267 202 T C 0.974 175.625 174.700 -0.081 0.000 1.039 202 T CA 1.142 63.174 62.100 -0.115 0.000 1.142 202 T CB -0.414 68.403 68.868 -0.084 0.000 0.866 202 T HN 0.312 nan 8.240 nan 0.000 0.444 203 V N -1.546 118.333 119.914 -0.058 0.000 3.046 203 V HA 0.537 4.679 4.120 0.036 0.000 0.316 203 V C -1.077 174.993 176.094 -0.040 0.000 1.104 203 V CA -1.591 60.683 62.300 -0.044 0.000 1.006 203 V CB 1.626 33.427 31.823 -0.036 0.000 1.058 203 V HN 0.030 nan 8.190 nan 0.000 0.440 204 D N 2.463 122.842 120.400 -0.034 0.000 2.455 204 D HA 0.392 5.054 4.640 0.036 0.000 0.265 204 D C 0.436 176.710 176.300 -0.043 0.000 1.284 204 D CA 1.390 55.369 54.000 -0.035 0.000 0.944 204 D CB 0.670 41.449 40.800 -0.034 0.000 1.121 204 D HN 1.046 nan 8.370 nan 0.000 0.525 205 G N 0.513 109.287 108.800 -0.044 0.000 3.042 205 G HA2 0.486 4.468 3.960 0.036 0.000 0.278 205 G HA3 0.486 4.468 3.960 0.036 0.000 0.278 205 G C -0.571 174.295 174.900 -0.057 0.000 1.371 205 G CA -0.604 44.468 45.100 -0.047 0.000 1.009 205 G HN 0.275 nan 8.290 nan 0.000 0.523 206 V N 0.669 120.551 119.914 -0.053 0.000 2.508 206 V HA 0.490 4.632 4.120 0.036 0.000 0.281 206 V C 0.521 176.596 176.094 -0.032 0.000 1.041 206 V CA 0.297 62.561 62.300 -0.060 0.000 1.016 206 V CB 0.938 32.732 31.823 -0.049 0.000 0.984 206 V HN 0.724 nan 8.190 nan 0.000 0.478 207 S N 3.319 119.003 115.700 -0.028 0.000 2.417 207 S HA 0.191 4.683 4.470 0.036 0.000 0.189 207 S C 0.396 175.059 174.600 0.106 0.000 1.005 207 S CA -0.031 58.190 58.200 0.035 0.000 1.116 207 S CB 1.108 64.338 63.200 0.049 0.000 1.343 207 S HN 0.787 nan 8.310 nan 0.000 0.406 208 V N 2.124 122.104 119.914 0.111 0.000 2.453 208 V HA 0.146 4.287 4.120 0.036 0.000 0.247 208 V C 2.067 178.352 176.094 0.318 0.000 1.048 208 V CA 1.026 63.466 62.300 0.233 0.000 1.049 208 V CB -0.537 31.374 31.823 0.148 0.000 0.672 208 V HN 0.544 nan 8.190 nan 0.000 0.457 209 K N 0.487 120.990 120.400 0.172 0.000 2.432 209 K HA 0.113 4.454 4.320 0.036 0.000 0.196 209 K C 0.289 176.941 176.600 0.087 0.000 1.038 209 K CA 0.843 57.191 56.287 0.102 0.000 0.986 209 K CB -0.171 32.361 32.500 0.053 0.000 0.782 209 K HN 0.677 nan 8.250 nan 0.000 0.485 210 D N -0.966 119.531 120.400 0.163 0.000 2.584 210 D HA 0.039 4.701 4.640 0.036 0.000 0.238 210 D C 0.312 176.766 176.300 0.257 0.000 1.302 210 D CA -0.386 53.691 54.000 0.129 0.000 0.884 210 D CB -0.095 40.742 40.800 0.063 0.000 1.456 210 D HN -0.237 nan 8.370 nan 0.000 0.528 211 W N 2.391 123.686 121.300 -0.008 0.000 2.301 211 W HA -0.141 4.540 4.660 0.036 0.000 0.325 211 W C 2.101 178.619 176.519 -0.001 0.000 1.250 211 W CA 0.952 58.294 57.345 -0.004 0.000 1.261 211 W CB -0.713 28.746 29.460 -0.001 0.000 1.157 211 W HN 0.408 nan 8.180 nan 0.000 0.473 212 R N -0.638 120.013 120.500 0.250 0.000 2.159 212 R HA -0.082 4.280 4.340 0.036 0.000 0.237 212 R C 2.275 178.638 176.300 0.104 0.000 1.131 212 R CA 1.311 57.500 56.100 0.147 0.000 0.982 212 R CB -1.251 29.115 30.300 0.110 0.000 0.868 212 R HN 0.279 nan 8.270 nan 0.000 0.453 213 G N 0.127 108.987 108.800 0.100 0.000 2.625 213 G HA2 -0.108 3.874 3.960 0.036 0.000 0.214 213 G HA3 -0.108 3.874 3.960 0.036 0.000 0.214 213 G C 1.168 176.097 174.900 0.049 0.000 1.132 213 G CA 0.595 45.734 45.100 0.064 0.000 0.782 213 G HN 0.448 nan 8.290 nan 0.000 0.538 214 G N -0.272 108.560 108.800 0.054 0.000 2.833 214 G HA2 0.116 4.098 3.960 0.036 0.000 0.210 214 G HA3 0.116 4.098 3.960 0.036 0.000 0.210 214 G C 0.948 175.848 174.900 0.000 0.000 1.139 214 G CA -0.503 44.606 45.100 0.016 0.000 0.771 214 G HN 0.138 nan 8.290 nan 0.000 0.535 215 R N 0.832 121.342 120.500 0.018 0.000 2.738 215 R HA 0.387 4.749 4.340 0.036 0.000 0.268 215 R C 0.625 176.923 176.300 -0.004 0.000 1.062 215 R CA -0.154 55.951 56.100 0.009 0.000 1.158 215 R CB -0.020 30.298 30.300 0.031 0.000 1.046 215 R HN 0.124 nan 8.270 nan 0.000 0.493 216 A N 1.196 124.008 122.820 -0.013 0.000 2.591 216 A HA 0.122 4.463 4.320 0.036 0.000 0.244 216 A C 1.259 178.824 177.584 -0.032 0.000 1.031 216 A CA 0.901 52.919 52.037 -0.031 0.000 0.767 216 A CB -0.080 18.906 19.000 -0.023 0.000 0.942 216 A HN 0.815 nan 8.150 nan 0.000 0.514 217 A N 2.652 125.417 122.820 -0.092 0.000 2.021 217 A HA 0.371 4.713 4.320 0.036 0.000 0.216 217 A C 1.832 179.352 177.584 -0.106 0.000 1.163 217 A CA 1.440 53.403 52.037 -0.122 0.000 0.676 217 A CB -0.124 18.707 19.000 -0.281 0.000 0.818 217 A HN 1.796 nan 8.150 nan 0.000 0.453 218 A N -0.403 122.338 122.820 -0.132 0.000 2.465 218 A HA 0.465 4.807 4.320 0.036 0.000 0.255 218 A C 0.883 178.507 177.584 0.067 0.000 1.274 218 A CA 0.747 52.797 52.037 0.021 0.000 0.920 218 A CB -0.257 18.722 19.000 -0.035 0.000 1.033 218 A HN 1.081 nan 8.150 nan 0.000 0.516 219 V N -3.837 116.103 119.914 0.044 0.000 3.157 219 V HA 0.448 4.590 4.120 0.036 0.000 0.361 219 V C -0.874 175.247 176.094 0.045 0.000 1.421 219 V CA -0.684 61.641 62.300 0.042 0.000 1.213 219 V CB -0.765 31.070 31.823 0.020 0.000 1.164 219 V HN 0.255 nan 8.190 nan 0.000 0.559 220 N N 0.644 119.382 118.700 0.064 0.000 2.405 220 N HA 0.580 5.342 4.740 0.036 0.000 0.274 220 N C -1.361 174.205 175.510 0.094 0.000 1.170 220 N CA -0.390 52.700 53.050 0.068 0.000 0.848 220 N CB 2.900 41.424 38.487 0.061 0.000 1.629 220 N HN 0.207 nan 8.380 nan 0.000 0.481 221 I N 2.646 123.268 120.570 0.086 0.000 2.287 221 I HA 0.321 4.513 4.170 0.036 0.000 0.290 221 I C -0.026 176.187 176.117 0.159 0.000 1.069 221 I CA -0.282 61.084 61.300 0.110 0.000 1.237 221 I CB 0.269 38.296 38.000 0.046 0.000 1.418 221 I HN 0.269 nan 8.210 nan 0.000 0.481 222 I N 8.891 129.570 120.570 0.182 0.000 2.297 222 I HA 0.303 4.495 4.170 0.036 0.000 0.291 222 I C -2.202 174.030 176.117 0.191 0.000 1.033 222 I CA -1.878 59.522 61.300 0.166 0.000 1.253 222 I CB 0.751 38.824 38.000 0.121 0.000 1.396 222 I HN 0.229 nan 8.210 nan 0.000 0.476 223 P HA 0.226 nan 4.420 nan 0.000 0.274 223 P C -0.614 176.645 177.300 -0.070 0.000 1.246 223 P CA -0.366 62.750 63.100 0.026 0.000 0.795 223 P CB 0.967 32.707 31.700 0.067 0.000 1.006 224 S N -0.805 114.776 115.700 -0.198 0.000 2.580 224 S HA 0.464 4.956 4.470 0.036 0.000 0.281 224 S C -1.108 173.389 174.600 -0.173 0.000 1.129 224 S CA -0.635 57.483 58.200 -0.137 0.000 0.862 224 S CB 0.230 63.376 63.200 -0.091 0.000 1.090 224 S HN 0.505 nan 8.310 nan 0.000 0.451 225 T N 1.037 115.518 114.554 -0.122 0.000 2.913 225 T HA 0.707 5.079 4.350 0.036 0.000 0.287 225 T C 0.164 174.807 174.700 -0.096 0.000 1.008 225 T CA -0.466 61.568 62.100 -0.111 0.000 1.067 225 T CB 1.434 70.251 68.868 -0.085 0.000 0.996 225 T HN 0.747 nan 8.240 nan 0.000 0.513 226 T N -0.674 113.829 114.554 -0.085 0.000 2.883 226 T HA 0.622 4.994 4.350 0.036 0.000 0.301 226 T C 1.026 175.696 174.700 -0.050 0.000 1.158 226 T CA -0.092 61.967 62.100 -0.068 0.000 1.007 226 T CB 1.367 70.194 68.868 -0.068 0.000 1.186 226 T HN 0.802 nan 8.240 nan 0.000 0.499 227 G N 0.810 109.586 108.800 -0.040 0.000 2.762 227 G HA2 0.367 4.349 3.960 0.036 0.000 0.209 227 G HA3 0.367 4.349 3.960 0.036 0.000 0.209 227 G C 1.713 176.599 174.900 -0.024 0.000 1.134 227 G CA 0.890 45.973 45.100 -0.028 0.000 0.781 227 G HN 1.037 nan 8.290 nan 0.000 0.528 228 A N 1.787 124.592 122.820 -0.024 0.000 1.906 228 A HA -0.128 4.214 4.320 0.036 0.000 0.222 228 A C 2.784 180.352 177.584 -0.028 0.000 1.282 228 A CA 3.141 55.165 52.037 -0.021 0.000 0.675 228 A CB -1.130 17.860 19.000 -0.017 0.000 0.838 228 A HN 1.009 nan 8.150 nan 0.000 0.469 229 A N -1.175 121.626 122.820 -0.032 0.000 1.902 229 A HA -0.176 4.166 4.320 0.036 0.000 0.217 229 A C 2.168 179.738 177.584 -0.024 0.000 1.181 229 A CA 2.165 54.182 52.037 -0.034 0.000 0.623 229 A CB -0.474 18.507 19.000 -0.032 0.000 0.818 229 A HN 0.613 nan 8.150 nan 0.000 0.443 230 K N -0.415 119.974 120.400 -0.018 0.000 2.026 230 K HA -0.067 4.275 4.320 0.036 0.000 0.208 230 K C 2.127 178.722 176.600 -0.009 0.000 1.048 230 K CA 1.097 57.377 56.287 -0.011 0.000 0.929 230 K CB -0.345 32.148 32.500 -0.010 0.000 0.713 230 K HN 0.365 nan 8.250 nan 0.000 0.439 231 A N 0.708 123.522 122.820 -0.010 0.000 2.093 231 A HA -0.144 4.198 4.320 0.036 0.000 0.222 231 A C 2.037 179.615 177.584 -0.009 0.000 1.162 231 A CA 1.600 53.633 52.037 -0.006 0.000 0.655 231 A CB -0.633 18.365 19.000 -0.004 0.000 0.805 231 A HN 0.200 nan 8.150 nan 0.000 0.461 232 V N -0.399 119.506 119.914 -0.015 0.000 3.026 232 V HA -0.159 3.983 4.120 0.036 0.000 0.265 232 V C 2.529 178.619 176.094 -0.007 0.000 1.121 232 V CA 1.563 63.853 62.300 -0.018 0.000 1.142 232 V CB -1.039 30.767 31.823 -0.029 0.000 0.730 232 V HN 0.646 nan 8.190 nan 0.000 0.503 233 G N -1.018 107.781 108.800 -0.002 0.000 2.464 233 G HA2 -0.147 3.835 3.960 0.036 0.000 0.217 233 G HA3 -0.147 3.835 3.960 0.036 0.000 0.217 233 G C 1.535 176.438 174.900 0.006 0.000 1.138 233 G CA 0.311 45.415 45.100 0.006 0.000 0.793 233 G HN 0.439 nan 8.290 nan 0.000 0.539 234 M N 0.058 119.659 119.600 0.002 0.000 2.349 234 M HA 0.068 4.570 4.480 0.036 0.000 0.266 234 M C 2.256 178.555 176.300 -0.002 0.000 1.076 234 M CA 0.600 55.901 55.300 0.002 0.000 1.126 234 M CB 0.331 32.931 32.600 0.001 0.000 1.392 234 M HN 0.101 nan 8.290 nan 0.000 0.440 235 V N -0.196 119.713 119.914 -0.008 0.000 2.992 235 V HA 0.051 4.193 4.120 0.036 0.000 0.250 235 V C 0.927 177.012 176.094 -0.014 0.000 1.090 235 V CA 0.952 63.240 62.300 -0.021 0.000 1.101 235 V CB 0.209 32.009 31.823 -0.038 0.000 0.743 235 V HN 0.332 nan 8.190 nan 0.000 0.468 236 I N 0.053 120.626 120.570 0.005 0.000 2.796 236 I HA 0.254 4.446 4.170 0.036 0.000 0.279 236 I C -2.038 174.097 176.117 0.029 0.000 1.289 236 I CA -1.446 59.873 61.300 0.030 0.000 1.021 236 I CB 1.664 39.696 38.000 0.054 0.000 1.414 236 I HN 0.032 nan 8.210 nan 0.000 0.562 237 P HA -0.285 nan 4.420 nan 0.000 0.219 237 P C 1.720 179.037 177.300 0.027 0.000 1.151 237 P CA 1.729 64.843 63.100 0.024 0.000 0.850 237 P CB 0.142 31.856 31.700 0.024 0.000 0.784 238 S N -2.062 113.658 115.700 0.033 0.000 2.547 238 S HA -0.091 4.401 4.470 0.036 0.000 0.235 238 S C 1.566 176.187 174.600 0.036 0.000 0.980 238 S CA 1.515 59.736 58.200 0.034 0.000 0.941 238 S CB -1.501 61.722 63.200 0.038 0.000 0.763 238 S HN 0.316 nan 8.310 nan 0.000 0.532 239 T N -2.441 112.133 114.554 0.033 0.000 3.040 239 T HA 0.242 4.614 4.350 0.036 0.000 0.250 239 T C 0.500 175.215 174.700 0.025 0.000 1.058 239 T CA -0.327 61.792 62.100 0.032 0.000 0.988 239 T CB -0.408 68.475 68.868 0.025 0.000 0.993 239 T HN 0.397 nan 8.240 nan 0.000 0.519 240 Q N 1.392 121.205 119.800 0.022 0.000 2.264 240 Q HA 0.361 4.723 4.340 0.036 0.000 0.296 240 Q C 1.380 177.391 176.000 0.019 0.000 1.103 240 Q CA 1.631 57.445 55.803 0.018 0.000 0.967 240 Q CB -0.607 28.141 28.738 0.017 0.000 1.090 240 Q HN 0.638 nan 8.270 nan 0.000 0.379 241 G N 3.646 112.456 108.800 0.017 0.000 2.175 241 G HA2 -0.302 3.680 3.960 0.036 0.000 0.244 241 G HA3 -0.302 3.680 3.960 0.036 0.000 0.244 241 G C 0.599 175.514 174.900 0.024 0.000 0.982 241 G CA 0.429 45.540 45.100 0.018 0.000 0.641 241 G HN 0.641 nan 8.290 nan 0.000 0.527 242 K N -0.617 119.800 120.400 0.029 0.000 2.352 242 K HA 0.471 4.813 4.320 0.036 0.000 0.194 242 K C 0.902 177.526 176.600 0.040 0.000 1.038 242 K CA 0.403 56.714 56.287 0.041 0.000 1.023 242 K CB 0.430 32.961 32.500 0.051 0.000 0.840 242 K HN 0.427 nan 8.250 nan 0.000 0.519 243 L N -0.815 120.422 121.223 0.024 0.000 2.283 243 L HA 0.563 4.925 4.340 0.036 0.000 0.259 243 L C -0.277 176.596 176.870 0.005 0.000 1.027 243 L CA -0.934 53.915 54.840 0.015 0.000 0.828 243 L CB 2.302 44.360 42.059 -0.002 0.000 1.380 243 L HN -0.221 nan 8.230 nan 0.000 0.425 244 T N -0.922 113.631 114.554 -0.001 0.000 2.800 244 T HA 0.605 4.977 4.350 0.036 0.000 0.327 244 T C -1.200 173.491 174.700 -0.015 0.000 1.838 244 T CA 0.157 62.250 62.100 -0.010 0.000 1.024 244 T CB 1.596 70.459 68.868 -0.007 0.000 1.755 244 T HN 1.091 nan 8.240 nan 0.000 0.507 245 G N 1.217 110.000 108.800 -0.029 0.000 2.634 245 G HA2 0.749 4.731 3.960 0.036 0.000 0.309 245 G HA3 0.749 4.731 3.960 0.036 0.000 0.309 245 G C -1.315 173.543 174.900 -0.071 0.000 1.299 245 G CA -0.195 44.882 45.100 -0.038 0.000 0.798 245 G HN 1.116 nan 8.290 nan 0.000 0.490 246 M N -1.329 118.209 119.600 -0.104 0.000 2.755 246 M HA 0.853 5.355 4.480 0.036 0.000 0.273 246 M C -1.148 175.017 176.300 -0.225 0.000 1.278 246 M CA -0.884 54.300 55.300 -0.193 0.000 0.819 246 M CB 2.026 34.451 32.600 -0.292 0.000 1.694 246 M HN 0.876 nan 8.290 nan 0.000 0.460 247 S N 0.126 115.646 115.700 -0.299 0.000 2.542 247 S HA 0.830 5.322 4.470 0.036 0.000 0.293 247 S C -1.996 172.403 174.600 -0.334 0.000 1.089 247 S CA -0.523 57.556 58.200 -0.202 0.000 0.961 247 S CB 1.281 64.435 63.200 -0.078 0.000 1.062 247 S HN 0.553 nan 8.310 nan 0.000 0.483 248 F N 3.598 123.579 119.950 0.052 0.000 2.430 248 F HA 0.494 5.043 4.527 0.036 0.000 0.362 248 F C 0.513 176.357 175.800 0.074 0.000 1.103 248 F CA -0.826 57.204 58.000 0.050 0.000 1.045 248 F CB 1.219 40.240 39.000 0.036 0.000 1.276 248 F HN 0.343 nan 8.300 nan 0.000 0.444 249 R N 3.271 123.907 120.500 0.227 0.000 2.309 249 R HA 0.299 4.661 4.340 0.036 0.000 0.331 249 R C -0.205 176.219 176.300 0.208 0.000 1.116 249 R CA -0.266 55.957 56.100 0.204 0.000 0.970 249 R CB 0.130 30.529 30.300 0.164 0.000 1.024 249 R HN 0.485 nan 8.270 nan 0.000 0.472 250 V N 0.915 120.935 119.914 0.177 0.000 3.109 250 V HA 0.563 4.705 4.120 0.036 0.000 0.317 250 V C -2.154 174.033 176.094 0.155 0.000 1.074 250 V CA -2.766 59.619 62.300 0.142 0.000 1.033 250 V CB 1.646 33.520 31.823 0.085 0.000 1.111 250 V HN 0.381 nan 8.190 nan 0.000 0.458 251 P HA 0.225 nan 4.420 nan 0.000 0.244 251 P C -0.600 176.719 177.300 0.031 0.000 1.723 251 P CA 0.530 63.768 63.100 0.229 0.000 1.110 251 P CB -0.717 31.097 31.700 0.191 0.000 1.972 252 T N -1.146 113.216 114.554 -0.320 0.000 3.032 252 T HA 0.328 4.700 4.350 0.036 0.000 0.312 252 T C -2.400 171.786 174.700 -0.857 0.000 1.078 252 T CA -2.170 59.698 62.100 -0.388 0.000 1.028 252 T CB 2.314 71.063 68.868 -0.199 0.000 1.091 252 T HN -0.124 nan 8.240 nan 0.000 0.457 253 P HA 0.108 nan 4.420 nan 0.000 0.226 253 P C -0.147 176.985 177.300 -0.281 0.000 1.153 253 P CA 0.977 63.801 63.100 -0.460 0.000 0.777 253 P CB 0.156 31.807 31.700 -0.082 0.000 0.794 254 D N -2.049 118.198 120.400 -0.255 0.000 2.685 254 D HA 0.347 5.009 4.640 0.036 0.000 0.236 254 D C -1.625 174.569 176.300 -0.176 0.000 1.233 254 D CA -0.415 53.478 54.000 -0.179 0.000 0.760 254 D CB 1.332 42.058 40.800 -0.124 0.000 1.410 254 D HN -0.244 nan 8.370 nan 0.000 0.439 255 V N 0.902 120.692 119.914 -0.206 0.000 3.231 255 V HA 0.054 4.196 4.120 0.036 0.000 0.466 255 V C -0.432 175.463 176.094 -0.331 0.000 0.682 255 V CA 0.164 62.337 62.300 -0.211 0.000 2.006 255 V CB -0.880 30.918 31.823 -0.042 0.000 2.469 255 V HN 0.663 nan 8.190 nan 0.000 0.497 256 S N 2.404 117.721 115.700 -0.638 0.000 2.709 256 S HA 0.926 5.418 4.470 0.036 0.000 0.302 256 S C -0.559 173.841 174.600 -0.333 0.000 1.127 256 S CA -0.345 57.464 58.200 -0.651 0.000 0.905 256 S CB 2.558 65.059 63.200 -1.164 0.000 1.151 256 S HN 1.641 nan 8.310 nan 0.000 0.510 257 V N 1.643 121.457 119.914 -0.166 0.000 2.668 257 V HA 0.547 4.689 4.120 0.036 0.000 0.304 257 V C -1.329 174.702 176.094 -0.105 0.000 1.071 257 V CA -0.489 61.635 62.300 -0.293 0.000 0.894 257 V CB 1.703 32.868 31.823 -1.097 0.000 1.008 257 V HN 0.671 nan 8.190 nan 0.000 0.425 258 V N 5.420 125.284 119.914 -0.084 0.000 2.465 258 V HA 0.425 4.567 4.120 0.036 0.000 0.279 258 V C -0.155 175.864 176.094 -0.125 0.000 1.045 258 V CA -0.206 62.042 62.300 -0.087 0.000 0.938 258 V CB 1.635 33.373 31.823 -0.142 0.000 0.986 258 V HN 0.937 nan 8.190 nan 0.000 0.467 259 D N 4.593 124.948 120.400 -0.074 0.000 2.460 259 D HA 0.261 4.923 4.640 0.036 0.000 0.268 259 D C -0.701 175.582 176.300 -0.029 0.000 1.153 259 D CA -0.435 53.530 54.000 -0.057 0.000 0.929 259 D CB 0.994 41.774 40.800 -0.033 0.000 1.015 259 D HN 0.352 nan 8.370 nan 0.000 0.502 260 L N 2.928 124.127 121.223 -0.040 0.000 2.281 260 L HA 0.465 4.827 4.340 0.036 0.000 0.285 260 L C -0.450 176.432 176.870 0.020 0.000 1.074 260 L CA 0.231 55.048 54.840 -0.037 0.000 0.817 260 L CB 1.251 43.243 42.059 -0.111 0.000 1.168 260 L HN 0.137 nan 8.230 nan 0.000 0.434 261 T N 6.406 120.971 114.554 0.020 0.000 2.823 261 T HA 0.754 5.125 4.350 0.036 0.000 0.279 261 T C -0.848 173.900 174.700 0.079 0.000 0.998 261 T CA -0.126 61.956 62.100 -0.030 0.000 0.994 261 T CB 0.980 69.760 68.868 -0.147 0.000 0.960 261 T HN 0.496 nan 8.240 nan 0.000 0.448 262 F N -0.720 119.034 119.950 -0.326 0.000 2.773 262 F HA 0.707 5.256 4.527 0.037 0.000 0.314 262 F C -1.079 174.622 175.800 -0.166 0.000 1.160 262 F CA -1.391 56.499 58.000 -0.184 0.000 0.920 262 F CB 0.665 39.629 39.000 -0.061 0.000 1.323 262 F HN 0.513 nan 8.300 nan 0.000 0.457 263 T N 0.653 115.054 114.554 -0.256 0.000 2.792 263 T HA 0.859 5.231 4.350 0.036 0.000 0.280 263 T C -0.116 174.473 174.700 -0.185 0.000 0.990 263 T CA -0.159 61.780 62.100 -0.268 0.000 0.960 263 T CB 1.065 69.945 68.868 0.020 0.000 0.939 263 T HN 1.286 nan 8.240 nan 0.000 0.439 264 A N 2.439 125.130 122.820 -0.215 0.000 2.386 264 A HA 0.697 5.039 4.320 0.036 0.000 0.246 264 A C 1.683 179.341 177.584 0.124 0.000 1.089 264 A CA -0.176 51.912 52.037 0.085 0.000 0.790 264 A CB -0.382 18.736 19.000 0.197 0.000 1.042 264 A HN 1.419 nan 8.150 nan 0.000 0.497 265 A N 0.416 123.332 122.820 0.160 0.000 2.119 265 A HA 0.223 4.565 4.320 0.036 0.000 0.216 265 A C 1.129 178.761 177.584 0.080 0.000 1.152 265 A CA 1.254 53.356 52.037 0.108 0.000 0.708 265 A CB -0.224 18.837 19.000 0.102 0.000 0.805 265 A HN 0.904 nan 8.150 nan 0.000 0.460 266 R N -1.102 119.455 120.500 0.096 0.000 2.869 266 R HA 0.531 4.893 4.340 0.036 0.000 0.263 266 R C -1.997 174.365 176.300 0.103 0.000 1.066 266 R CA -0.793 55.349 56.100 0.069 0.000 0.960 266 R CB 0.378 30.694 30.300 0.028 0.000 1.221 266 R HN -0.078 nan 8.270 nan 0.000 0.474 267 D N 0.839 121.287 120.400 0.082 0.000 2.358 267 D HA 0.228 4.890 4.640 0.036 0.000 0.258 267 D C -0.508 175.871 176.300 0.132 0.000 1.223 267 D CA 0.932 54.998 54.000 0.110 0.000 0.886 267 D CB 1.433 42.276 40.800 0.072 0.000 1.120 267 D HN 0.496 nan 8.370 nan 0.000 0.482 268 T N 0.512 115.196 114.554 0.216 0.000 2.591 268 T HA 0.751 5.123 4.350 0.036 0.000 0.274 268 T C -1.239 173.573 174.700 0.186 0.000 0.945 268 T CA -0.505 61.707 62.100 0.186 0.000 1.087 268 T CB 0.828 69.849 68.868 0.254 0.000 1.416 268 T HN 0.305 nan 8.240 nan 0.000 0.514 269 S N 0.047 115.752 115.700 0.009 0.000 2.564 269 S HA 0.504 4.995 4.470 0.036 0.000 0.274 269 S C 0.561 174.964 174.600 -0.329 0.000 1.124 269 S CA -0.673 57.514 58.200 -0.020 0.000 0.869 269 S CB 1.246 64.484 63.200 0.063 0.000 1.105 269 S HN 0.592 nan 8.310 nan 0.000 0.472 270 I N 1.545 121.974 120.570 -0.236 0.000 2.423 270 I HA -0.118 4.073 4.170 0.036 0.000 0.254 270 I C 2.190 178.227 176.117 -0.133 0.000 1.151 270 I CA 1.785 62.932 61.300 -0.254 0.000 1.421 270 I CB -0.594 37.444 38.000 0.063 0.000 1.079 270 I HN 0.785 nan 8.210 nan 0.000 0.431 271 Q N 0.022 119.792 119.800 -0.050 0.000 2.046 271 Q HA -0.214 4.148 4.340 0.036 0.000 0.200 271 Q C 2.233 178.212 176.000 -0.034 0.000 0.975 271 Q CA 1.904 57.698 55.803 -0.014 0.000 0.836 271 Q CB -0.451 28.299 28.738 0.019 0.000 0.896 271 Q HN 0.605 nan 8.270 nan 0.000 0.428 272 E N 0.158 120.343 120.200 -0.025 0.000 2.110 272 E HA -0.180 4.192 4.350 0.036 0.000 0.193 272 E C 1.677 178.250 176.600 -0.045 0.000 0.988 272 E CA 0.940 57.373 56.400 0.054 0.000 0.804 272 E CB -0.040 29.768 29.700 0.180 0.000 0.745 272 E HN 0.373 nan 8.360 nan 0.000 0.458 273 I N 0.713 121.094 120.570 -0.314 0.000 2.286 273 I HA -0.187 4.004 4.170 0.036 0.000 0.245 273 I C 2.262 178.126 176.117 -0.422 0.000 1.104 273 I CA 1.248 62.160 61.300 -0.648 0.000 1.397 273 I CB -0.268 37.308 38.000 -0.706 0.000 1.072 273 I HN 0.160 nan 8.210 nan 0.000 0.417 274 D N 1.406 121.673 120.400 -0.222 0.000 2.106 274 D HA -0.235 4.427 4.640 0.036 0.000 0.191 274 D C 2.178 178.421 176.300 -0.095 0.000 0.997 274 D CA 1.825 55.792 54.000 -0.055 0.000 0.834 274 D CB 0.026 40.874 40.800 0.080 0.000 0.956 274 D HN 0.278 nan 8.370 nan 0.000 0.448 275 A N -0.033 122.739 122.820 -0.079 0.000 2.019 275 A HA 0.111 4.453 4.320 0.036 0.000 0.219 275 A C 2.269 179.800 177.584 -0.087 0.000 1.164 275 A CA 1.856 53.851 52.037 -0.070 0.000 0.644 275 A CB -0.804 18.184 19.000 -0.019 0.000 0.805 275 A HN 0.371 nan 8.150 nan 0.000 0.449 276 A N -0.432 122.325 122.820 -0.105 0.000 1.970 276 A HA 0.136 4.478 4.320 0.036 0.000 0.216 276 A C 2.086 179.570 177.584 -0.167 0.000 1.170 276 A CA 1.134 53.137 52.037 -0.058 0.000 0.645 276 A CB -0.402 18.601 19.000 0.004 0.000 0.816 276 A HN 0.448 nan 8.150 nan 0.000 0.447 277 L N -0.598 120.440 121.223 -0.309 0.000 2.072 277 L HA -0.149 4.213 4.340 0.036 0.000 0.205 277 L C 2.525 179.232 176.870 -0.272 0.000 1.079 277 L CA 1.497 56.117 54.840 -0.367 0.000 0.752 277 L CB -0.379 41.233 42.059 -0.746 0.000 0.906 277 L HN 0.312 nan 8.230 nan 0.000 0.436 278 K N -0.119 120.076 120.400 -0.342 0.000 2.025 278 K HA -0.202 4.140 4.320 0.036 0.000 0.207 278 K C 2.216 178.657 176.600 -0.266 0.000 1.049 278 K CA 1.228 57.160 56.287 -0.591 0.000 0.933 278 K CB -0.253 31.730 32.500 -0.863 0.000 0.714 278 K HN 0.146 nan 8.250 nan 0.000 0.438 279 R N 1.100 121.491 120.500 -0.182 0.000 2.091 279 R HA -0.168 4.194 4.340 0.036 0.000 0.238 279 R C 2.219 178.448 176.300 -0.118 0.000 1.136 279 R CA 1.581 57.626 56.100 -0.092 0.000 0.959 279 R CB -0.256 30.020 30.300 -0.041 0.000 0.856 279 R HN 0.231 nan 8.270 nan 0.000 0.437 280 A N 0.292 122.988 122.820 -0.207 0.000 1.930 280 A HA -0.138 4.204 4.320 0.036 0.000 0.217 280 A C 2.117 179.483 177.584 -0.363 0.000 1.175 280 A CA 1.683 53.447 52.037 -0.455 0.000 0.627 280 A CB -0.535 18.156 19.000 -0.514 0.000 0.815 280 A HN 0.607 nan 8.150 nan 0.000 0.443 281 S N -0.304 115.301 115.700 -0.159 0.000 2.481 281 S HA -0.053 4.439 4.470 0.036 0.000 0.231 281 S C 1.524 176.132 174.600 0.014 0.000 0.996 281 S CA 1.228 59.414 58.200 -0.023 0.000 0.942 281 S CB -0.224 63.075 63.200 0.165 0.000 0.768 281 S HN 0.620 nan 8.310 nan 0.000 0.520 282 K N 1.015 121.415 120.400 0.001 0.000 2.379 282 K HA 0.111 4.453 4.320 0.036 0.000 0.194 282 K C 1.727 178.332 176.600 0.008 0.000 1.031 282 K CA 1.004 57.310 56.287 0.031 0.000 1.037 282 K CB 0.303 32.832 32.500 0.048 0.000 0.824 282 K HN 0.693 nan 8.250 nan 0.000 0.516 283 T N -1.822 112.708 114.554 -0.040 0.000 2.312 283 T HA -0.037 4.335 4.350 0.036 0.000 0.175 283 T C 1.626 176.347 174.700 0.035 0.000 0.727 283 T CA -0.231 61.878 62.100 0.015 0.000 1.333 283 T CB -0.815 68.105 68.868 0.085 0.000 2.928 283 T HN 0.158 nan 8.240 nan 0.000 0.403 284 Y N 0.762 121.091 120.300 0.048 0.000 2.571 284 Y HA 0.419 4.991 4.550 0.037 0.000 0.294 284 Y C 1.847 177.791 175.900 0.073 0.000 1.141 284 Y CA 0.189 58.327 58.100 0.063 0.000 1.308 284 Y CB -0.637 37.862 38.460 0.066 0.000 1.002 284 Y HN 0.082 nan 8.280 nan 0.000 0.551 285 M N 0.848 120.299 119.600 -0.248 0.000 2.356 285 M HA 0.177 4.679 4.480 0.036 0.000 0.262 285 M C 0.271 176.541 176.300 -0.051 0.000 1.097 285 M CA -0.371 54.856 55.300 -0.121 0.000 0.991 285 M CB -0.349 32.115 32.600 -0.226 0.000 1.450 285 M HN 0.140 nan 8.290 nan 0.000 0.495 286 K N 0.669 121.050 120.400 -0.033 0.000 2.524 286 K HA 0.183 4.524 4.320 0.036 0.000 0.279 286 K C 1.245 177.847 176.600 0.003 0.000 0.993 286 K CA 1.372 57.659 56.287 -0.000 0.000 1.030 286 K CB 0.334 32.843 32.500 0.014 0.000 0.891 286 K HN 0.485 nan 8.250 nan 0.000 0.488 287 G N 3.700 112.501 108.800 0.003 0.000 2.363 287 G HA2 -0.260 3.721 3.960 0.036 0.000 0.238 287 G HA3 -0.260 3.721 3.960 0.036 0.000 0.238 287 G C 0.672 175.564 174.900 -0.013 0.000 1.062 287 G CA 0.286 45.379 45.100 -0.012 0.000 0.629 287 G HN 0.534 nan 8.290 nan 0.000 0.514 288 I N -0.061 120.505 120.570 -0.007 0.000 2.729 288 I HA 0.410 4.602 4.170 0.036 0.000 0.256 288 I C 1.068 177.198 176.117 0.022 0.000 1.115 288 I CA 0.460 61.757 61.300 -0.005 0.000 1.446 288 I CB -0.708 37.284 38.000 -0.013 0.000 1.176 288 I HN 0.306 nan 8.210 nan 0.000 0.446 289 L N 1.273 122.509 121.223 0.022 0.000 2.296 289 L HA 0.760 5.122 4.340 0.036 0.000 0.286 289 L C -0.054 176.873 176.870 0.095 0.000 1.023 289 L CA 0.041 54.910 54.840 0.048 0.000 0.812 289 L CB 1.280 43.340 42.059 0.002 0.000 1.223 289 L HN 0.111 nan 8.230 nan 0.000 0.421 290 G N 3.224 112.117 108.800 0.155 0.000 3.013 290 G HA2 0.672 4.654 3.960 0.036 0.000 0.278 290 G HA3 0.672 4.654 3.960 0.036 0.000 0.278 290 G C -1.917 173.177 174.900 0.323 0.000 1.353 290 G CA -0.298 44.914 45.100 0.187 0.000 1.043 290 G HN 0.882 nan 8.290 nan 0.000 0.523 291 Y N -2.212 118.173 120.300 0.141 0.000 2.620 291 Y HA 0.740 5.312 4.550 0.037 0.000 0.331 291 Y C -0.938 175.014 175.900 0.087 0.000 1.173 291 Y CA -0.998 57.200 58.100 0.162 0.000 1.076 291 Y CB 1.469 40.069 38.460 0.232 0.000 1.336 291 Y HN 0.809 nan 8.280 nan 0.000 0.459 292 T N 1.038 115.562 114.554 -0.050 0.000 2.906 292 T HA 0.493 4.865 4.350 0.036 0.000 0.295 292 T C -0.979 173.717 174.700 -0.006 0.000 1.075 292 T CA 0.026 62.028 62.100 -0.163 0.000 1.005 292 T CB 1.312 70.142 68.868 -0.064 0.000 1.136 292 T HN 0.904 nan 8.240 nan 0.000 0.498 293 D N 0.414 120.797 120.400 -0.029 0.000 2.556 293 D HA 0.262 4.924 4.640 0.036 0.000 0.237 293 D C 0.181 176.476 176.300 -0.009 0.000 1.296 293 D CA -0.299 53.717 54.000 0.028 0.000 0.807 293 D CB 0.320 41.176 40.800 0.093 0.000 1.084 293 D HN 0.508 nan 8.370 nan 0.000 0.510 294 E N 0.567 120.739 120.200 -0.047 0.000 2.250 294 E HA 0.235 4.607 4.350 0.036 0.000 0.265 294 E C -0.137 176.438 176.600 -0.042 0.000 1.033 294 E CA -0.794 55.569 56.400 -0.061 0.000 0.888 294 E CB 0.928 30.560 29.700 -0.114 0.000 1.151 294 E HN 0.017 nan 8.360 nan 0.000 0.412 295 E N 1.890 122.064 120.200 -0.043 0.000 2.222 295 E HA 0.096 4.468 4.350 0.036 0.000 0.312 295 E C -0.362 176.203 176.600 -0.059 0.000 1.263 295 E CA 0.159 56.546 56.400 -0.021 0.000 1.356 295 E CB -0.621 29.068 29.700 -0.019 0.000 1.180 295 E HN 0.298 nan 8.360 nan 0.000 0.494 296 L N 0.924 122.101 121.223 -0.077 0.000 2.399 296 L HA 0.406 4.768 4.340 0.036 0.000 0.266 296 L C 0.593 177.375 176.870 -0.146 0.000 1.114 296 L CA -0.975 53.744 54.840 -0.201 0.000 0.804 296 L CB 1.089 42.886 42.059 -0.438 0.000 1.146 296 L HN 0.046 nan 8.230 nan 0.000 0.451 297 V N -2.015 117.747 119.914 -0.253 0.000 3.046 297 V HA 0.397 4.539 4.120 0.036 0.000 0.316 297 V C 0.912 176.764 176.094 -0.404 0.000 1.104 297 V CA -0.145 62.024 62.300 -0.219 0.000 1.006 297 V CB 1.388 33.157 31.823 -0.091 0.000 1.058 297 V HN 0.906 nan 8.190 nan 0.000 0.440 298 S N 1.497 116.975 115.700 -0.372 0.000 2.381 298 S HA -0.291 4.200 4.470 0.036 0.000 0.230 298 S C 1.937 176.476 174.600 -0.103 0.000 1.052 298 S CA 2.010 60.077 58.200 -0.221 0.000 1.068 298 S CB -1.185 62.076 63.200 0.103 0.000 0.918 298 S HN 1.800 nan 8.310 nan 0.000 0.448 299 A N 2.339 125.079 122.820 -0.134 0.000 2.024 299 A HA -0.139 4.203 4.320 0.036 0.000 0.220 299 A C 1.854 179.308 177.584 -0.217 0.000 1.164 299 A CA 1.662 53.608 52.037 -0.150 0.000 0.643 299 A CB -0.798 18.119 19.000 -0.137 0.000 0.806 299 A HN 0.565 nan 8.150 nan 0.000 0.451 300 D N -1.019 119.185 120.400 -0.327 0.000 2.310 300 D HA -0.073 4.589 4.640 0.036 0.000 0.212 300 D C 0.827 176.744 176.300 -0.638 0.000 0.965 300 D CA 0.876 54.576 54.000 -0.500 0.000 0.879 300 D CB -0.269 40.143 40.800 -0.647 0.000 0.921 300 D HN 0.590 nan 8.370 nan 0.000 0.510 301 F N 0.511 120.275 119.950 -0.310 0.000 2.727 301 F HA 0.232 4.781 4.527 0.037 0.000 0.302 301 F C 1.160 176.871 175.800 -0.149 0.000 1.097 301 F CA -0.350 57.518 58.000 -0.220 0.000 1.330 301 F CB 0.058 38.932 39.000 -0.210 0.000 1.084 301 F HN -0.238 nan 8.300 nan 0.000 0.578 302 I N 1.951 122.475 120.570 -0.076 0.000 2.668 302 I HA -0.132 4.059 4.170 0.036 0.000 0.285 302 I C 0.643 176.636 176.117 -0.207 0.000 1.168 302 I CA 0.498 61.723 61.300 -0.124 0.000 1.424 302 I CB -0.008 37.872 38.000 -0.199 0.000 1.377 302 I HN 0.377 nan 8.210 nan 0.000 0.560 303 N N 2.487 121.019 118.700 -0.279 0.000 2.948 303 N HA -0.179 4.583 4.740 0.036 0.000 0.239 303 N C 0.028 175.292 175.510 -0.410 0.000 0.954 303 N CA 0.759 53.313 53.050 -0.825 0.000 0.941 303 N CB -0.737 37.295 38.487 -0.758 0.000 1.101 303 N HN 0.726 nan 8.380 nan 0.000 0.579 304 D N 1.580 121.961 120.400 -0.032 0.000 2.351 304 D HA 0.082 4.744 4.640 0.036 0.000 0.251 304 D C 1.104 177.608 176.300 0.340 0.000 1.137 304 D CA 0.040 54.107 54.000 0.111 0.000 0.879 304 D CB 0.247 41.136 40.800 0.148 0.000 1.181 304 D HN 0.451 nan 8.370 nan 0.000 0.448 305 N N 2.665 121.519 118.700 0.257 0.000 2.336 305 N HA -0.019 4.743 4.740 0.036 0.000 0.189 305 N C 0.116 175.672 175.510 0.075 0.000 1.113 305 N CA -0.563 52.587 53.050 0.167 0.000 0.858 305 N CB 0.496 38.708 38.487 -0.457 0.000 0.970 305 N HN 0.025 nan 8.380 nan 0.000 0.471 306 R N 0.590 121.157 120.500 0.112 0.000 2.707 306 R HA 0.181 4.542 4.340 0.036 0.000 0.270 306 R C 1.056 177.442 176.300 0.144 0.000 1.083 306 R CA -0.053 56.105 56.100 0.097 0.000 1.182 306 R CB 0.507 30.871 30.300 0.106 0.000 1.084 306 R HN -0.010 nan 8.270 nan 0.000 0.528 307 S N -0.803 114.957 115.700 0.100 0.000 2.496 307 S HA 0.068 4.560 4.470 0.036 0.000 0.224 307 S C 0.107 174.766 174.600 0.099 0.000 0.996 307 S CA 0.459 58.723 58.200 0.107 0.000 0.927 307 S CB 0.187 63.410 63.200 0.038 0.000 0.774 307 S HN 0.493 nan 8.310 nan 0.000 0.524 308 S N 1.021 116.786 115.700 0.108 0.000 2.592 308 S HA 0.491 4.983 4.470 0.036 0.000 0.275 308 S C -1.798 172.906 174.600 0.172 0.000 1.169 308 S CA -0.704 57.555 58.200 0.099 0.000 0.958 308 S CB 0.479 63.689 63.200 0.017 0.000 1.095 308 S HN 0.098 nan 8.310 nan 0.000 0.471 309 I N 5.321 126.028 120.570 0.228 0.000 2.460 309 I HA 0.255 4.447 4.170 0.036 0.000 0.277 309 I C -0.283 176.039 176.117 0.342 0.000 1.057 309 I CA -0.739 60.744 61.300 0.304 0.000 1.179 309 I CB -0.112 38.148 38.000 0.433 0.000 1.329 309 I HN 0.755 nan 8.210 nan 0.000 0.478 310 Y N 5.292 125.717 120.300 0.208 0.000 2.721 310 Y HA -0.022 4.550 4.550 0.037 0.000 0.329 310 Y C 0.475 176.541 175.900 0.275 0.000 1.211 310 Y CA 0.241 58.452 58.100 0.185 0.000 1.512 310 Y CB 0.244 38.787 38.460 0.139 0.000 1.249 310 Y HN 0.506 nan 8.280 nan 0.000 0.549 311 D N 4.888 125.209 120.400 -0.131 0.000 2.468 311 D HA 0.062 4.724 4.640 0.036 0.000 0.218 311 D C 0.984 176.953 176.300 -0.552 0.000 1.155 311 D CA 0.303 54.230 54.000 -0.122 0.000 0.924 311 D CB 0.957 41.878 40.800 0.202 0.000 1.029 311 D HN 0.785 nan 8.370 nan 0.000 0.515 312 S N 3.745 119.039 115.700 -0.677 0.000 2.392 312 S HA -0.208 4.284 4.470 0.036 0.000 0.225 312 S C 1.812 176.315 174.600 -0.162 0.000 1.041 312 S CA 1.136 59.026 58.200 -0.518 0.000 1.100 312 S CB 0.096 63.218 63.200 -0.130 0.000 1.029 312 S HN 0.404 nan 8.310 nan 0.000 0.424 313 K N 1.362 121.730 120.400 -0.055 0.000 2.074 313 K HA -0.051 4.291 4.320 0.036 0.000 0.209 313 K C 2.358 178.974 176.600 0.027 0.000 1.048 313 K CA 1.435 57.727 56.287 0.008 0.000 0.926 313 K CB -1.237 31.279 32.500 0.027 0.000 0.713 313 K HN 0.489 nan 8.250 nan 0.000 0.444 314 A N 0.827 123.669 122.820 0.036 0.000 1.908 314 A HA -0.166 4.175 4.320 0.036 0.000 0.218 314 A C 2.402 180.018 177.584 0.054 0.000 1.181 314 A CA 2.376 54.448 52.037 0.059 0.000 0.627 314 A CB -0.953 18.097 19.000 0.084 0.000 0.818 314 A HN 0.361 nan 8.150 nan 0.000 0.445 315 T N 0.524 115.109 114.554 0.052 0.000 2.639 315 T HA -0.070 4.302 4.350 0.036 0.000 0.261 315 T C 1.883 176.652 174.700 0.114 0.000 1.053 315 T CA 1.451 63.622 62.100 0.118 0.000 1.158 315 T CB -0.507 68.512 68.868 0.251 0.000 0.863 315 T HN 0.347 nan 8.240 nan 0.000 0.413 316 L N 0.984 122.267 121.223 0.099 0.000 2.013 316 L HA -0.220 4.142 4.340 0.036 0.000 0.212 316 L C 2.876 179.793 176.870 0.079 0.000 1.073 316 L CA 1.602 56.496 54.840 0.090 0.000 0.753 316 L CB -0.734 41.367 42.059 0.071 0.000 0.890 316 L HN 0.370 nan 8.230 nan 0.000 0.432 317 Q N -0.296 119.543 119.800 0.065 0.000 2.364 317 Q HA -0.080 4.282 4.340 0.036 0.000 0.207 317 Q C 0.443 176.480 176.000 0.062 0.000 0.970 317 Q CA 0.715 56.553 55.803 0.058 0.000 0.888 317 Q CB -0.015 28.752 28.738 0.049 0.000 0.951 317 Q HN 0.528 nan 8.270 nan 0.000 0.469 318 N N 0.831 119.574 118.700 0.072 0.000 2.535 318 N HA 0.196 4.958 4.740 0.036 0.000 0.294 318 N C -1.114 174.449 175.510 0.089 0.000 1.408 318 N CA 0.024 53.117 53.050 0.071 0.000 0.927 318 N CB 0.568 39.091 38.487 0.060 0.000 1.276 318 N HN 0.123 nan 8.380 nan 0.000 0.505 319 N N -0.397 118.366 118.700 0.106 0.000 2.453 319 N HA 0.478 5.240 4.740 0.036 0.000 0.290 319 N C -0.632 174.943 175.510 0.109 0.000 1.250 319 N CA -0.592 52.537 53.050 0.132 0.000 0.815 319 N CB 1.911 40.523 38.487 0.208 0.000 1.381 319 N HN -0.027 nan 8.380 nan 0.000 0.510 320 L N 2.379 123.662 121.223 0.099 0.000 2.410 320 L HA 0.313 4.675 4.340 0.036 0.000 0.273 320 L C -1.794 175.122 176.870 0.076 0.000 1.152 320 L CA -1.413 53.465 54.840 0.064 0.000 0.855 320 L CB 0.306 42.381 42.059 0.027 0.000 1.129 320 L HN 0.359 nan 8.230 nan 0.000 0.463 321 P HA 0.049 nan 4.420 nan 0.000 0.271 321 P C -0.339 176.997 177.300 0.061 0.000 1.226 321 P CA -0.078 63.060 63.100 0.065 0.000 0.765 321 P CB 0.833 32.560 31.700 0.046 0.000 0.835 322 K N -1.019 119.431 120.400 0.084 0.000 3.553 322 K HA -0.213 4.129 4.320 0.036 0.000 0.303 322 K C 0.584 177.236 176.600 0.087 0.000 1.327 322 K CA 1.105 57.440 56.287 0.080 0.000 0.983 322 K CB -1.440 31.089 32.500 0.049 0.000 1.275 322 K HN 0.477 nan 8.250 nan 0.000 0.453 323 E N 1.442 121.688 120.200 0.077 0.000 2.459 323 E HA -0.006 4.366 4.350 0.036 0.000 0.264 323 E C 0.388 177.055 176.600 0.112 0.000 1.055 323 E CA 0.806 57.200 56.400 -0.010 0.000 0.957 323 E CB 0.518 30.116 29.700 -0.170 0.000 0.952 323 E HN 0.247 nan 8.360 nan 0.000 0.448 324 R N 2.678 123.203 120.500 0.042 0.000 2.566 324 R HA 0.320 4.682 4.340 0.036 0.000 0.388 324 R C 0.672 177.106 176.300 0.223 0.000 0.989 324 R CA -0.262 55.994 56.100 0.260 0.000 1.164 324 R CB 0.735 31.123 30.300 0.147 0.000 1.459 324 R HN 0.296 nan 8.270 nan 0.000 0.553 325 R N -0.956 119.428 120.500 -0.193 0.000 3.001 325 R HA 0.169 4.531 4.340 0.036 0.000 0.160 325 R C -0.481 175.494 176.300 -0.541 0.000 0.830 325 R CA 0.148 56.151 56.100 -0.161 0.000 1.363 325 R CB 0.210 30.471 30.300 -0.067 0.000 1.669 325 R HN -0.059 nan 8.270 nan 0.000 0.553 326 F N 2.251 121.635 119.950 -0.944 0.000 2.375 326 F HA 0.458 5.007 4.527 0.037 0.000 0.362 326 F C -0.781 174.383 175.800 -1.059 0.000 1.129 326 F CA -0.700 56.840 58.000 -0.767 0.000 1.154 326 F CB 0.188 38.926 39.000 -0.436 0.000 1.205 326 F HN -0.213 nan 8.300 nan 0.000 0.513 327 F N 3.875 123.507 119.950 -0.531 0.000 2.603 327 F HA 0.485 5.034 4.527 0.036 0.000 0.317 327 F C -0.490 175.218 175.800 -0.153 0.000 1.066 327 F CA -1.232 56.608 58.000 -0.266 0.000 0.941 327 F CB 1.831 40.726 39.000 -0.175 0.000 1.291 327 F HN 0.142 nan 8.300 nan 0.000 0.472 328 K N 2.351 122.864 120.400 0.188 0.000 2.345 328 K HA 0.713 5.055 4.320 0.036 0.000 0.255 328 K C -1.759 174.939 176.600 0.163 0.000 0.934 328 K CA -0.341 56.021 56.287 0.125 0.000 0.801 328 K CB 1.360 33.898 32.500 0.064 0.000 1.137 328 K HN 0.724 nan 8.250 nan 0.000 0.424 329 I N 4.675 125.314 120.570 0.115 0.000 2.418 329 I HA 0.234 4.426 4.170 0.036 0.000 0.287 329 I C -0.729 175.423 176.117 0.058 0.000 1.008 329 I CA -1.192 60.167 61.300 0.098 0.000 1.104 329 I CB 2.047 40.038 38.000 -0.016 0.000 1.264 329 I HN 0.314 nan 8.210 nan 0.000 0.438 330 V N 4.971 124.945 119.914 0.099 0.000 2.427 330 V HA 0.475 4.616 4.120 0.036 0.000 0.286 330 V C 0.024 176.132 176.094 0.023 0.000 1.034 330 V CA -0.259 62.028 62.300 -0.021 0.000 0.893 330 V CB 1.639 33.415 31.823 -0.077 0.000 0.982 330 V HN 0.765 nan 8.190 nan 0.000 0.452 331 S N 3.966 119.604 115.700 -0.102 0.000 2.614 331 S HA 0.582 5.074 4.470 0.036 0.000 0.275 331 S C -1.210 173.318 174.600 -0.120 0.000 1.161 331 S CA -0.660 57.531 58.200 -0.015 0.000 0.969 331 S CB 0.661 63.892 63.200 0.052 0.000 1.059 331 S HN 0.538 nan 8.310 nan 0.000 0.482 332 W N 3.510 124.702 121.300 -0.181 0.000 2.116 332 W HA 0.679 5.362 4.660 0.038 0.000 0.374 332 W C -0.305 176.240 176.519 0.043 0.000 1.445 332 W CA 0.068 57.227 57.345 -0.310 0.000 1.582 332 W CB 0.421 29.069 29.460 -1.352 0.000 1.263 332 W HN 0.682 nan 8.180 nan 0.000 0.683 333 Y N -1.710 118.609 120.300 0.032 0.000 2.527 333 Y HA 0.166 4.739 4.550 0.037 0.000 0.328 333 Y C -1.415 174.554 175.900 0.115 0.000 1.216 333 Y CA -2.321 55.833 58.100 0.090 0.000 1.152 333 Y CB -0.023 38.481 38.460 0.073 0.000 1.342 333 Y HN 0.359 nan 8.280 nan 0.000 0.465 334 D N 4.001 124.513 120.400 0.187 0.000 2.453 334 D HA 0.071 4.733 4.640 0.036 0.000 0.223 334 D C 0.844 177.211 176.300 0.111 0.000 1.183 334 D CA 0.260 54.334 54.000 0.123 0.000 0.933 334 D CB 0.383 41.363 40.800 0.301 0.000 1.038 334 D HN 0.780 nan 8.370 nan 0.000 0.513 335 N N 3.224 121.813 118.700 -0.185 0.000 2.242 335 N HA -0.251 4.511 4.740 0.036 0.000 0.191 335 N C 0.837 176.438 175.510 0.151 0.000 1.005 335 N CA 1.248 54.273 53.050 -0.040 0.000 0.877 335 N CB 0.060 38.402 38.487 -0.242 0.000 0.983 335 N HN 0.565 nan 8.380 nan 0.000 0.439 336 E N -0.112 120.203 120.200 0.192 0.000 2.035 336 E HA -0.028 4.344 4.350 0.036 0.000 0.191 336 E C 1.777 178.564 176.600 0.311 0.000 0.966 336 E CA 0.053 56.607 56.400 0.256 0.000 0.823 336 E CB -0.317 29.588 29.700 0.341 0.000 0.791 336 E HN 0.325 nan 8.360 nan 0.000 0.459 337 W N 1.665 123.060 121.300 0.158 0.000 2.311 337 W HA -0.207 4.475 4.660 0.036 0.000 0.326 337 W C 2.194 178.862 176.519 0.249 0.000 1.239 337 W CA 2.121 59.550 57.345 0.139 0.000 1.258 337 W CB -0.588 28.980 29.460 0.181 0.000 1.165 337 W HN 0.170 nan 8.180 nan 0.000 0.466 338 G N -0.778 108.273 108.800 0.419 0.000 2.480 338 G HA2 -0.409 3.573 3.960 0.036 0.000 0.216 338 G HA3 -0.409 3.573 3.960 0.036 0.000 0.216 338 G C 1.277 176.285 174.900 0.180 0.000 1.200 338 G CA 1.307 46.575 45.100 0.280 0.000 0.782 338 G HN 0.439 nan 8.290 nan 0.000 0.554 339 Y N 2.017 122.388 120.300 0.117 0.000 2.228 339 Y HA -0.213 4.358 4.550 0.036 0.000 0.285 339 Y C 3.032 178.919 175.900 -0.022 0.000 1.178 339 Y CA 1.891 60.027 58.100 0.060 0.000 1.202 339 Y CB -0.106 38.412 38.460 0.096 0.000 0.974 339 Y HN 0.230 nan 8.280 nan 0.000 0.527 340 S N -1.009 114.706 115.700 0.025 0.000 2.387 340 S HA -0.161 4.331 4.470 0.036 0.000 0.226 340 S C 1.709 176.102 174.600 -0.345 0.000 1.026 340 S CA 1.016 59.109 58.200 -0.179 0.000 0.972 340 S CB -0.424 62.602 63.200 -0.291 0.000 0.814 340 S HN 0.621 nan 8.310 nan 0.000 0.477 341 H N 1.121 119.994 119.070 -0.329 0.000 2.389 341 H HA 0.109 4.687 4.556 0.036 0.000 0.299 341 H C 2.195 177.368 175.328 -0.259 0.000 1.081 341 H CA 0.951 56.816 56.048 -0.304 0.000 1.345 341 H CB 0.090 29.689 29.762 -0.272 0.000 1.393 341 H HN 0.147 nan 8.280 nan 0.000 0.520 342 R N 0.555 120.955 120.500 -0.168 0.000 2.092 342 R HA -0.070 4.292 4.340 0.036 0.000 0.231 342 R C 2.504 178.613 176.300 -0.318 0.000 1.119 342 R CA 0.472 56.419 56.100 -0.256 0.000 0.970 342 R CB -0.987 29.121 30.300 -0.321 0.000 0.864 342 R HN 0.171 nan 8.270 nan 0.000 0.440 343 V N 0.717 120.401 119.914 -0.384 0.000 2.332 343 V HA -0.205 3.937 4.120 0.036 0.000 0.248 343 V C 2.525 178.483 176.094 -0.227 0.000 1.055 343 V CA 1.641 63.756 62.300 -0.309 0.000 1.038 343 V CB -0.509 31.166 31.823 -0.246 0.000 0.651 343 V HN 0.021 nan 8.190 nan 0.000 0.450 344 V N -0.047 119.732 119.914 -0.224 0.000 2.379 344 V HA -0.211 3.931 4.120 0.036 0.000 0.245 344 V C 2.206 178.189 176.094 -0.185 0.000 1.044 344 V CA 2.054 64.235 62.300 -0.199 0.000 1.036 344 V CB -0.688 31.010 31.823 -0.208 0.000 0.664 344 V HN 0.505 nan 8.190 nan 0.000 0.453 345 D N 0.012 120.302 120.400 -0.183 0.000 2.123 345 D HA -0.176 4.486 4.640 0.036 0.000 0.196 345 D C 1.891 178.069 176.300 -0.204 0.000 0.992 345 D CA 1.254 55.143 54.000 -0.185 0.000 0.833 345 D CB -0.274 40.403 40.800 -0.205 0.000 0.954 345 D HN 0.318 nan 8.370 nan 0.000 0.455 346 L N 0.150 121.239 121.223 -0.222 0.000 1.994 346 L HA -0.129 4.233 4.340 0.036 0.000 0.208 346 L C 2.151 178.918 176.870 -0.171 0.000 1.071 346 L CA 1.382 56.102 54.840 -0.199 0.000 0.745 346 L CB -0.611 41.327 42.059 -0.201 0.000 0.892 346 L HN -0.060 nan 8.230 nan 0.000 0.431 347 V N 0.399 120.192 119.914 -0.201 0.000 2.282 347 V HA -0.330 3.812 4.120 0.036 0.000 0.249 347 V C 2.810 178.722 176.094 -0.304 0.000 1.057 347 V CA 2.208 64.347 62.300 -0.269 0.000 1.032 347 V CB -0.769 30.883 31.823 -0.284 0.000 0.645 347 V HN 0.478 nan 8.190 nan 0.000 0.447 348 R N -0.675 119.692 120.500 -0.222 0.000 2.096 348 R HA -0.247 4.115 4.340 0.036 0.000 0.240 348 R C 2.281 178.520 176.300 -0.101 0.000 1.139 348 R CA 2.202 58.199 56.100 -0.171 0.000 0.952 348 R CB -0.809 29.418 30.300 -0.122 0.000 0.854 348 R HN 0.694 nan 8.270 nan 0.000 0.436 349 H N 0.832 119.805 119.070 -0.161 0.000 2.290 349 H HA -0.050 4.527 4.556 0.036 0.000 0.298 349 H C 2.171 177.472 175.328 -0.045 0.000 1.087 349 H CA 2.112 58.113 56.048 -0.077 0.000 1.291 349 H CB -0.217 29.488 29.762 -0.094 0.000 1.369 349 H HN 0.027 nan 8.280 nan 0.000 0.492 350 M N -0.256 119.216 119.600 -0.214 0.000 2.149 350 M HA -0.193 4.309 4.480 0.036 0.000 0.261 350 M C 2.614 178.900 176.300 -0.023 0.000 1.064 350 M CA 1.580 56.703 55.300 -0.295 0.000 1.102 350 M CB -0.252 32.105 32.600 -0.406 0.000 1.369 350 M HN 0.509 nan 8.290 nan 0.000 0.408 351 A N 0.234 122.965 122.820 -0.150 0.000 1.877 351 A HA -0.200 4.142 4.320 0.036 0.000 0.216 351 A C 2.281 179.858 177.584 -0.012 0.000 1.186 351 A CA 2.318 54.297 52.037 -0.097 0.000 0.620 351 A CB -1.042 17.807 19.000 -0.251 0.000 0.822 351 A HN 0.587 nan 8.150 nan 0.000 0.443 352 S N -0.236 115.432 115.700 -0.053 0.000 2.368 352 S HA -0.170 4.322 4.470 0.036 0.000 0.225 352 S C 1.827 176.419 174.600 -0.013 0.000 1.030 352 S CA 1.453 59.636 58.200 -0.028 0.000 0.999 352 S CB -0.344 62.841 63.200 -0.025 0.000 0.844 352 S HN 0.465 nan 8.310 nan 0.000 0.459 353 K N 1.085 121.463 120.400 -0.037 0.000 2.283 353 K HA 0.012 4.354 4.320 0.036 0.000 0.202 353 K C 1.171 177.811 176.600 0.067 0.000 1.048 353 K CA 1.114 57.410 56.287 0.015 0.000 0.948 353 K CB -0.422 32.117 32.500 0.064 0.000 0.742 353 K HN 0.486 nan 8.250 nan 0.000 0.458 354 D N 0.188 120.667 120.400 0.132 0.000 2.271 354 D HA -0.024 4.638 4.640 0.036 0.000 0.206 354 D C 1.861 178.203 176.300 0.069 0.000 0.967 354 D CA 0.547 54.620 54.000 0.121 0.000 0.867 354 D CB 0.172 41.107 40.800 0.224 0.000 0.960 354 D HN -0.037 nan 8.370 nan 0.000 0.509 355 R N -0.051 120.484 120.500 0.059 0.000 2.153 355 R HA 0.167 4.529 4.340 0.036 0.000 0.218 355 R C 1.858 178.169 176.300 0.018 0.000 1.072 355 R CA 0.541 56.663 56.100 0.038 0.000 0.990 355 R CB -0.025 30.293 30.300 0.030 0.000 0.889 355 R HN -0.083 nan 8.270 nan 0.000 0.452 356 S N -0.382 115.324 115.700 0.010 0.000 2.575 356 S HA 0.214 4.706 4.470 0.036 0.000 0.215 356 S C 1.480 176.073 174.600 -0.012 0.000 0.966 356 S CA 0.370 58.569 58.200 -0.001 0.000 0.911 356 S CB 0.757 63.955 63.200 -0.003 0.000 0.780 356 S HN 0.394 nan 8.310 nan 0.000 0.514 357 A N 1.906 124.717 122.820 -0.015 0.000 1.903 357 A HA 0.164 4.506 4.320 0.036 0.000 0.213 357 A C 2.176 179.748 177.584 -0.020 0.000 1.185 357 A CA 1.159 53.177 52.037 -0.032 0.000 0.628 357 A CB -0.563 18.407 19.000 -0.051 0.000 0.830 357 A HN 0.456 nan 8.150 nan 0.000 0.446 358 R N -1.062 119.433 120.500 -0.008 0.000 2.359 358 R HA 0.652 5.013 4.340 0.036 0.000 0.231 358 R C 0.349 176.649 176.300 -0.001 0.000 0.913 358 R CA 1.048 57.146 56.100 -0.003 0.000 1.075 358 R CB -1.750 28.553 30.300 0.004 0.000 1.087 358 R HN 1.384 nan 8.270 nan 0.000 0.515 359 L N 0.000 121.222 121.223 -0.001 0.000 2.949 359 L HA 0.000 4.362 4.340 0.036 0.000 0.249 359 L CA 0.000 54.840 54.840 0.000 0.000 0.813 359 L CB 0.000 42.062 42.059 0.005 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502