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 1k3t_1_C 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 P HA 0.856 nan 4.420 nan 0.000 0.328 2 P C -1.070 176.243 177.300 0.022 0.000 1.288 2 P CA -0.511 62.603 63.100 0.024 0.000 0.786 2 P CB 1.268 32.987 31.700 0.032 0.000 1.388 3 I N -2.828 117.772 120.570 0.050 0.000 6.186 3 I HA -0.108 4.041 4.170 -0.034 0.000 0.277 3 I C -0.800 175.366 176.117 0.082 0.000 1.822 3 I CA -0.187 61.164 61.300 0.085 0.000 2.037 3 I CB -0.709 37.302 38.000 0.018 0.000 3.450 3 I HN 0.317 nan 8.210 nan 0.000 0.169 4 K N 5.569 126.048 120.400 0.132 0.000 2.264 4 K HA 0.719 5.019 4.320 -0.034 0.000 0.277 4 K C -0.546 176.133 176.600 0.132 0.000 1.067 4 K CA -0.587 55.765 56.287 0.108 0.000 0.900 4 K CB 2.198 34.753 32.500 0.090 0.000 1.124 4 K HN 0.196 nan 8.250 nan 0.000 0.469 5 V N 1.886 121.853 119.914 0.089 0.000 2.628 5 V HA 0.627 4.726 4.120 -0.034 0.000 0.306 5 V C 0.166 176.305 176.094 0.074 0.000 1.045 5 V CA -0.790 61.544 62.300 0.056 0.000 0.905 5 V CB 2.033 33.856 31.823 -0.000 0.000 0.997 5 V HN 0.891 nan 8.190 nan 0.000 0.436 6 G N 4.338 113.149 108.800 0.020 0.000 2.557 6 G HA2 0.673 4.612 3.960 -0.034 0.000 0.310 6 G HA3 0.673 4.612 3.960 -0.034 0.000 0.310 6 G C -0.872 174.082 174.900 0.090 0.000 1.328 6 G CA -0.544 44.676 45.100 0.200 0.000 0.945 6 G HN 0.629 nan 8.290 nan 0.000 0.494 7 I N 2.463 123.134 120.570 0.169 0.000 2.322 7 I HA 0.126 4.275 4.170 -0.034 0.000 0.292 7 I C 0.507 176.769 176.117 0.243 0.000 1.060 7 I CA -0.454 60.935 61.300 0.149 0.000 1.309 7 I CB 1.008 39.109 38.000 0.168 0.000 1.415 7 I HN 0.435 nan 8.210 nan 0.000 0.492 8 N N 5.762 124.618 118.700 0.260 0.000 2.422 8 N HA 0.397 5.117 4.740 -0.034 0.000 0.264 8 N C -0.094 175.570 175.510 0.257 0.000 1.063 8 N CA 0.003 53.262 53.050 0.347 0.000 0.959 8 N CB 0.826 39.609 38.487 0.494 0.000 1.087 8 N HN 0.917 nan 8.380 nan 0.000 0.483 9 G N 3.278 112.226 108.800 0.247 0.000 3.380 9 G HA2 -0.185 3.755 3.960 -0.034 0.000 0.685 9 G HA3 -0.185 3.755 3.960 -0.034 0.000 0.685 9 G C -0.826 174.205 174.900 0.219 0.000 1.136 9 G CA -0.754 44.466 45.100 0.200 0.000 1.011 9 G HN 0.591 nan 8.290 nan 0.000 0.471 10 F N 3.421 123.351 119.950 -0.033 0.000 2.772 10 F HA 0.501 5.007 4.527 -0.035 0.000 0.302 10 F C 1.406 177.144 175.800 -0.104 0.000 1.136 10 F CA 0.062 57.946 58.000 -0.194 0.000 1.322 10 F CB 0.104 38.779 39.000 -0.540 0.000 0.967 10 F HN 0.705 nan 8.300 nan 0.000 0.513 11 G N 0.509 109.260 108.800 -0.082 0.000 2.529 11 G HA2 -0.034 3.906 3.960 -0.034 0.000 0.234 11 G HA3 -0.034 3.906 3.960 -0.034 0.000 0.234 11 G C 1.173 175.964 174.900 -0.182 0.000 1.527 11 G CA -0.170 44.889 45.100 -0.067 0.000 1.062 11 G HN 0.304 nan 8.290 nan 0.000 0.558 12 R N -1.613 118.840 120.500 -0.077 0.000 2.119 12 R HA 0.072 4.391 4.340 -0.034 0.000 0.222 12 R C 2.359 178.616 176.300 -0.072 0.000 1.088 12 R CA 0.396 56.451 56.100 -0.076 0.000 0.984 12 R CB -0.212 30.092 30.300 0.007 0.000 0.884 12 R HN 0.378 nan 8.270 nan 0.000 0.447 13 I N 0.372 120.920 120.570 -0.036 0.000 2.500 13 I HA -0.032 4.117 4.170 -0.034 0.000 0.252 13 I C 2.025 178.119 176.117 -0.039 0.000 1.142 13 I CA 1.241 62.536 61.300 -0.007 0.000 1.451 13 I CB -1.021 37.002 38.000 0.039 0.000 1.093 13 I HN 0.297 nan 8.210 nan 0.000 0.430 14 G N 1.513 110.274 108.800 -0.066 0.000 2.418 14 G HA2 -0.274 3.665 3.960 -0.034 0.000 0.217 14 G HA3 -0.274 3.665 3.960 -0.034 0.000 0.217 14 G C 1.738 176.553 174.900 -0.141 0.000 1.158 14 G CA 0.829 45.910 45.100 -0.032 0.000 0.771 14 G HN 0.491 nan 8.290 nan 0.000 0.545 15 R N -0.327 119.873 120.500 -0.501 0.000 2.115 15 R HA 0.193 4.512 4.340 -0.034 0.000 0.226 15 R C 2.345 178.540 176.300 -0.175 0.000 1.100 15 R CA 1.179 56.952 56.100 -0.546 0.000 0.980 15 R CB -0.436 29.365 30.300 -0.832 0.000 0.875 15 R HN 0.334 nan 8.270 nan 0.000 0.445 16 M N 1.026 120.537 119.600 -0.150 0.000 2.200 16 M HA -0.062 4.397 4.480 -0.034 0.000 0.265 16 M C 2.235 178.377 176.300 -0.263 0.000 1.066 16 M CA 1.137 56.356 55.300 -0.134 0.000 1.127 16 M CB -0.074 32.501 32.600 -0.041 0.000 1.379 16 M HN 0.007 nan 8.290 nan 0.000 0.420 17 V N 0.327 120.137 119.914 -0.174 0.000 2.295 17 V HA -0.275 3.825 4.120 -0.034 0.000 0.246 17 V C 2.175 178.160 176.094 -0.181 0.000 1.049 17 V CA 1.963 64.136 62.300 -0.211 0.000 1.024 17 V CB -0.821 30.933 31.823 -0.115 0.000 0.648 17 V HN 0.369 nan 8.190 nan 0.000 0.447 18 F N 1.130 120.988 119.950 -0.154 0.000 2.095 18 F HA -0.278 4.230 4.527 -0.032 0.000 0.298 18 F C 2.556 178.255 175.800 -0.169 0.000 1.104 18 F CA 2.200 60.138 58.000 -0.104 0.000 1.232 18 F CB -0.262 38.774 39.000 0.060 0.000 0.987 18 F HN 0.178 nan 8.300 nan 0.000 0.475 19 Q N 0.101 119.847 119.800 -0.089 0.000 2.167 19 Q HA -0.110 4.210 4.340 -0.034 0.000 0.202 19 Q C 2.465 178.321 176.000 -0.240 0.000 0.970 19 Q CA 1.179 56.939 55.803 -0.071 0.000 0.855 19 Q CB -0.502 28.296 28.738 0.100 0.000 0.911 19 Q HN 0.551 nan 8.270 nan 0.000 0.438 20 A N 1.316 123.782 122.820 -0.590 0.000 1.908 20 A HA -0.187 4.113 4.320 -0.034 0.000 0.218 20 A C 2.070 179.251 177.584 -0.673 0.000 1.181 20 A CA 1.130 52.551 52.037 -1.026 0.000 0.627 20 A CB -0.749 17.432 19.000 -1.365 0.000 0.818 20 A HN 0.396 nan 8.150 nan 0.000 0.445 21 L N -0.653 120.248 121.223 -0.536 0.000 2.083 21 L HA -0.231 4.088 4.340 -0.034 0.000 0.209 21 L C 2.500 179.099 176.870 -0.451 0.000 1.083 21 L CA 1.911 56.479 54.840 -0.453 0.000 0.752 21 L CB -0.284 41.510 42.059 -0.441 0.000 0.899 21 L HN 0.532 nan 8.230 nan 0.000 0.433 22 C N -0.707 118.258 119.300 -0.558 0.000 2.489 22 C HA -0.060 4.379 4.460 -0.034 0.000 0.279 22 C C 2.518 177.259 174.990 -0.415 0.000 1.266 22 C CA -0.094 58.556 59.018 -0.613 0.000 1.707 22 C CB -0.743 26.488 27.740 -0.849 0.000 2.059 22 C HN 0.516 nan 8.230 nan 0.000 0.481 23 E N 2.021 122.107 120.200 -0.190 0.000 2.063 23 E HA -0.255 4.075 4.350 -0.034 0.000 0.221 23 E C 1.490 178.137 176.600 0.077 0.000 1.052 23 E CA 2.420 58.850 56.400 0.051 0.000 0.891 23 E CB -1.106 28.738 29.700 0.239 0.000 0.792 23 E HN 0.765 nan 8.360 nan 0.000 0.482 24 D N -0.684 119.752 120.400 0.060 0.000 2.154 24 D HA -0.132 4.487 4.640 -0.034 0.000 0.190 24 D C 1.202 177.525 176.300 0.038 0.000 1.003 24 D CA 1.850 55.882 54.000 0.054 0.000 0.849 24 D CB -0.520 40.298 40.800 0.030 0.000 0.942 24 D HN 0.443 nan 8.370 nan 0.000 0.446 25 G N -1.221 107.575 108.800 -0.007 0.000 2.414 25 G HA2 -0.022 3.918 3.960 -0.034 0.000 0.191 25 G HA3 -0.022 3.918 3.960 -0.034 0.000 0.191 25 G C 0.244 175.133 174.900 -0.020 0.000 1.082 25 G CA 0.057 45.180 45.100 0.038 0.000 0.785 25 G HN 0.315 nan 8.290 nan 0.000 0.484 26 L N -0.565 120.599 121.223 -0.098 0.000 2.817 26 L HA 0.418 4.738 4.340 -0.034 0.000 0.248 26 L C 1.090 177.856 176.870 -0.173 0.000 1.133 26 L CA -0.376 54.391 54.840 -0.122 0.000 0.935 26 L CB 0.357 42.330 42.059 -0.145 0.000 1.266 26 L HN 0.298 nan 8.230 nan 0.000 0.535 27 L N 1.767 122.857 121.223 -0.222 0.000 2.477 27 L HA 0.379 4.698 4.340 -0.034 0.000 0.272 27 L C 1.197 177.746 176.870 -0.536 0.000 1.157 27 L CA 1.404 56.055 54.840 -0.314 0.000 0.889 27 L CB 0.346 42.236 42.059 -0.281 0.000 1.158 27 L HN 0.330 nan 8.230 nan 0.000 0.473 28 G N 2.083 110.561 108.800 -0.537 0.000 2.417 28 G HA2 -0.433 3.506 3.960 -0.034 0.000 0.233 28 G HA3 -0.433 3.506 3.960 -0.034 0.000 0.233 28 G C 0.846 175.648 174.900 -0.162 0.000 1.103 28 G CA 1.255 46.033 45.100 -0.536 0.000 0.647 28 G HN 0.977 nan 8.290 nan 0.000 0.512 29 T N -1.304 113.181 114.554 -0.116 0.000 2.793 29 T HA 0.147 4.476 4.350 -0.034 0.000 0.228 29 T C 1.730 176.406 174.700 -0.041 0.000 1.086 29 T CA 1.823 63.903 62.100 -0.034 0.000 1.743 29 T CB -0.388 68.471 68.868 -0.014 0.000 1.187 29 T HN 0.409 nan 8.240 nan 0.000 0.404 30 E N 0.220 120.390 120.200 -0.051 0.000 2.358 30 E HA 0.150 4.480 4.350 -0.034 0.000 0.195 30 E C -0.032 176.525 176.600 -0.072 0.000 1.010 30 E CA 0.239 56.608 56.400 -0.052 0.000 0.856 30 E CB 0.013 29.679 29.700 -0.057 0.000 0.795 30 E HN 0.632 nan 8.360 nan 0.000 0.504 31 I N 0.837 121.348 120.570 -0.097 0.000 2.533 31 I HA 0.246 4.396 4.170 -0.034 0.000 0.290 31 I C -1.026 175.026 176.117 -0.109 0.000 1.056 31 I CA -0.865 60.372 61.300 -0.105 0.000 1.057 31 I CB 2.072 39.985 38.000 -0.144 0.000 1.240 31 I HN -0.214 nan 8.210 nan 0.000 0.423 32 D N 5.387 125.751 120.400 -0.060 0.000 2.440 32 D HA 0.353 4.972 4.640 -0.034 0.000 0.239 32 D C -0.731 175.569 176.300 -0.000 0.000 1.084 32 D CA -0.201 53.768 54.000 -0.052 0.000 0.843 32 D CB 2.433 43.225 40.800 -0.013 0.000 1.097 32 D HN 0.065 nan 8.370 nan 0.000 0.531 33 V N 3.518 123.440 119.914 0.013 0.000 2.461 33 V HA 0.139 4.239 4.120 -0.034 0.000 0.275 33 V C 1.396 177.541 176.094 0.086 0.000 1.047 33 V CA -0.417 61.930 62.300 0.078 0.000 0.955 33 V CB 1.491 33.412 31.823 0.163 0.000 0.988 33 V HN 0.391 nan 8.190 nan 0.000 0.471 34 V N 3.266 123.239 119.914 0.098 0.000 2.690 34 V HA 0.483 4.583 4.120 -0.034 0.000 0.240 34 V C 0.799 176.929 176.094 0.060 0.000 1.078 34 V CA 1.248 63.602 62.300 0.090 0.000 1.102 34 V CB 0.466 32.360 31.823 0.118 0.000 0.800 34 V HN 0.939 nan 8.190 nan 0.000 0.479 35 A N 0.014 122.884 122.820 0.084 0.000 2.587 35 A HA 0.774 5.074 4.320 -0.034 0.000 0.293 35 A C -1.261 176.320 177.584 -0.005 0.000 1.087 35 A CA -0.225 51.814 52.037 0.003 0.000 0.692 35 A CB 2.140 21.118 19.000 -0.037 0.000 1.291 35 A HN 0.640 nan 8.150 nan 0.000 0.407 36 V N -1.073 118.752 119.914 -0.149 0.000 2.789 36 V HA 0.889 4.988 4.120 -0.034 0.000 0.311 36 V C -0.483 175.552 176.094 -0.100 0.000 1.073 36 V CA -0.757 61.422 62.300 -0.202 0.000 0.921 36 V CB 0.857 32.250 31.823 -0.718 0.000 1.009 36 V HN 1.783 nan 8.190 nan 0.000 0.426 37 V N 2.878 122.816 119.914 0.039 0.000 2.628 37 V HA 0.885 4.985 4.120 -0.034 0.000 0.306 37 V C -1.239 174.954 176.094 0.165 0.000 1.045 37 V CA 0.138 62.492 62.300 0.091 0.000 0.905 37 V CB 1.505 33.389 31.823 0.101 0.000 0.997 37 V HN 1.277 nan 8.190 nan 0.000 0.436 38 D N 4.034 124.554 120.400 0.200 0.000 2.683 38 D HA 0.187 4.806 4.640 -0.034 0.000 0.246 38 D C 0.512 176.954 176.300 0.236 0.000 1.238 38 D CA -0.221 53.937 54.000 0.264 0.000 0.759 38 D CB 1.949 43.003 40.800 0.423 0.000 1.349 38 D HN 0.722 nan 8.370 nan 0.000 0.426 39 M N 1.103 120.825 119.600 0.204 0.000 2.700 39 M HA 0.026 4.485 4.480 -0.034 0.000 0.249 39 M C -0.427 175.952 176.300 0.132 0.000 1.082 39 M CA 0.706 56.093 55.300 0.146 0.000 1.077 39 M CB -0.886 31.782 32.600 0.114 0.000 1.477 39 M HN 0.277 nan 8.290 nan 0.000 0.529 40 N N -1.173 117.636 118.700 0.181 0.000 2.225 40 N HA 0.236 4.955 4.740 -0.034 0.000 0.298 40 N C 0.023 175.576 175.510 0.072 0.000 1.076 40 N CA -0.536 52.562 53.050 0.080 0.000 0.792 40 N CB 1.855 40.345 38.487 0.006 0.000 1.498 40 N HN 0.027 nan 8.380 nan 0.000 0.474 41 T N -0.479 114.070 114.554 -0.008 0.000 3.037 41 T HA 0.016 4.345 4.350 -0.034 0.000 0.252 41 T C 0.060 174.698 174.700 -0.104 0.000 1.073 41 T CA 0.068 62.174 62.100 0.009 0.000 1.091 41 T CB -0.488 68.391 68.868 0.018 0.000 0.935 41 T HN 0.623 nan 8.240 nan 0.000 0.488 42 D N 1.509 121.793 120.400 -0.193 0.000 2.554 42 D HA 0.098 4.717 4.640 -0.034 0.000 0.251 42 D C 1.047 177.182 176.300 -0.275 0.000 1.213 42 D CA 0.335 54.229 54.000 -0.175 0.000 0.900 42 D CB 0.936 41.659 40.800 -0.127 0.000 1.135 42 D HN 0.410 nan 8.370 nan 0.000 0.522 43 A N 4.392 127.178 122.820 -0.055 0.000 2.072 43 A HA -0.059 4.240 4.320 -0.034 0.000 0.216 43 A C 1.866 179.518 177.584 0.114 0.000 1.156 43 A CA 0.608 52.699 52.037 0.091 0.000 0.701 43 A CB -0.039 19.041 19.000 0.132 0.000 0.816 43 A HN 0.654 nan 8.150 nan 0.000 0.458 44 E N -1.282 118.964 120.200 0.077 0.000 2.072 44 E HA -0.187 4.142 4.350 -0.034 0.000 0.191 44 E C 1.794 178.503 176.600 0.181 0.000 0.985 44 E CA 1.356 57.827 56.400 0.118 0.000 0.801 44 E CB -0.353 29.398 29.700 0.085 0.000 0.750 44 E HN 0.719 nan 8.360 nan 0.000 0.452 45 Y N 0.888 121.187 120.300 -0.002 0.000 2.145 45 Y HA -0.227 4.304 4.550 -0.033 0.000 0.286 45 Y C 1.756 177.766 175.900 0.183 0.000 1.145 45 Y CA 1.397 59.526 58.100 0.048 0.000 1.148 45 Y CB -0.528 37.886 38.460 -0.077 0.000 0.981 45 Y HN -0.017 nan 8.280 nan 0.000 0.507 46 F N -0.155 119.824 119.950 0.047 0.000 2.091 46 F HA -0.309 4.198 4.527 -0.034 0.000 0.299 46 F C 2.623 178.416 175.800 -0.012 0.000 1.103 46 F CA 0.886 58.887 58.000 0.001 0.000 1.228 46 F CB -0.677 38.414 39.000 0.151 0.000 0.984 46 F HN 0.172 nan 8.300 nan 0.000 0.477 47 A N -0.909 122.055 122.820 0.240 0.000 2.019 47 A HA -0.255 4.044 4.320 -0.034 0.000 0.219 47 A C 1.867 179.520 177.584 0.115 0.000 1.164 47 A CA 1.404 53.532 52.037 0.152 0.000 0.644 47 A CB -1.224 17.870 19.000 0.156 0.000 0.805 47 A HN 0.594 nan 8.150 nan 0.000 0.449 48 Y N 0.350 120.664 120.300 0.024 0.000 2.263 48 Y HA -0.137 4.393 4.550 -0.033 0.000 0.292 48 Y C 2.312 178.208 175.900 -0.007 0.000 1.130 48 Y CA 2.016 60.147 58.100 0.052 0.000 1.179 48 Y CB -0.331 38.201 38.460 0.119 0.000 0.998 48 Y HN 0.402 nan 8.280 nan 0.000 0.532 49 Q N -0.290 119.382 119.800 -0.214 0.000 2.224 49 Q HA -0.193 4.126 4.340 -0.034 0.000 0.203 49 Q C 2.320 178.161 176.000 -0.266 0.000 0.970 49 Q CA 1.752 57.367 55.803 -0.313 0.000 0.865 49 Q CB -0.098 28.465 28.738 -0.291 0.000 0.922 49 Q HN 0.642 nan 8.270 nan 0.000 0.445 50 M N -0.105 119.365 119.600 -0.217 0.000 2.287 50 M HA -0.089 4.370 4.480 -0.034 0.000 0.266 50 M C 2.135 178.285 176.300 -0.250 0.000 1.079 50 M CA 1.082 56.212 55.300 -0.283 0.000 1.146 50 M CB 0.132 32.577 32.600 -0.258 0.000 1.374 50 M HN -0.067 nan 8.290 nan 0.000 0.435 51 R N -0.497 119.867 120.500 -0.227 0.000 2.092 51 R HA -0.092 4.227 4.340 -0.034 0.000 0.231 51 R C -0.649 175.274 176.300 -0.627 0.000 1.119 51 R CA 1.187 57.059 56.100 -0.381 0.000 0.970 51 R CB 0.145 30.115 30.300 -0.550 0.000 0.864 51 R HN 0.338 nan 8.270 nan 0.000 0.440 52 Y N -0.217 119.981 120.300 -0.170 0.000 2.350 52 Y HA 0.344 4.873 4.550 -0.035 0.000 0.338 52 Y C -0.917 174.897 175.900 -0.144 0.000 0.961 52 Y CA -1.624 56.384 58.100 -0.154 0.000 1.100 52 Y CB 1.736 40.061 38.460 -0.226 0.000 1.179 52 Y HN -0.068 nan 8.280 nan 0.000 0.454 53 D N 1.879 122.333 120.400 0.090 0.000 2.549 53 D HA 0.185 4.805 4.640 -0.034 0.000 0.251 53 D C 0.384 176.708 176.300 0.040 0.000 1.153 53 D CA -0.140 53.896 54.000 0.060 0.000 0.861 53 D CB 2.035 42.895 40.800 0.100 0.000 1.207 53 D HN 0.642 nan 8.370 nan 0.000 0.543 54 T N 2.048 116.613 114.554 0.019 0.000 2.699 54 T HA -0.143 4.187 4.350 -0.034 0.000 0.268 54 T C 1.683 176.338 174.700 -0.074 0.000 1.036 54 T CA 1.418 63.513 62.100 -0.009 0.000 1.147 54 T CB 0.167 69.038 68.868 0.006 0.000 0.862 54 T HN 0.398 nan 8.240 nan 0.000 0.446 55 V N 0.635 120.453 119.914 -0.161 0.000 2.575 55 V HA -0.009 4.091 4.120 -0.034 0.000 0.242 55 V C 1.913 177.728 176.094 -0.466 0.000 1.045 55 V CA 1.080 63.168 62.300 -0.353 0.000 1.065 55 V CB -0.371 31.159 31.823 -0.490 0.000 0.717 55 V HN 0.548 nan 8.190 nan 0.000 0.467 56 H N 0.692 119.676 119.070 -0.145 0.000 2.539 56 H HA 0.426 4.960 4.556 -0.036 0.000 0.267 56 H C 1.280 176.502 175.328 -0.176 0.000 0.982 56 H CA 0.785 56.672 56.048 -0.268 0.000 1.146 56 H CB -0.004 29.480 29.762 -0.463 0.000 1.382 56 H HN 0.653 nan 8.280 nan 0.000 0.577 57 G N 1.305 110.097 108.800 -0.013 0.000 2.615 57 G HA2 -0.235 3.705 3.960 -0.034 0.000 0.218 57 G HA3 -0.235 3.705 3.960 -0.034 0.000 0.218 57 G C -0.793 174.161 174.900 0.091 0.000 1.339 57 G CA -0.768 44.349 45.100 0.028 0.000 0.884 57 G HN 0.246 nan 8.290 nan 0.000 0.559 58 K N -0.418 120.049 120.400 0.111 0.000 2.201 58 K HA 0.522 4.822 4.320 -0.034 0.000 0.278 58 K C 0.107 176.806 176.600 0.165 0.000 1.027 58 K CA -0.595 55.766 56.287 0.124 0.000 0.909 58 K CB 1.180 33.760 32.500 0.132 0.000 1.062 58 K HN 0.410 nan 8.250 nan 0.000 0.465 59 F N 2.772 122.715 119.950 -0.012 0.000 2.629 59 F HA -0.094 4.412 4.527 -0.036 0.000 0.369 59 F C 0.942 176.799 175.800 0.095 0.000 1.125 59 F CA 0.472 58.507 58.000 0.060 0.000 1.330 59 F CB 0.609 39.638 39.000 0.047 0.000 1.071 59 F HN 0.385 nan 8.300 nan 0.000 0.595 60 K N 5.339 125.616 120.400 -0.205 0.000 2.399 60 K HA 0.080 4.379 4.320 -0.034 0.000 0.204 60 K C -1.103 175.375 176.600 -0.203 0.000 1.023 60 K CA 0.078 56.292 56.287 -0.122 0.000 1.127 60 K CB -0.117 32.363 32.500 -0.033 0.000 0.856 60 K HN 0.431 nan 8.250 nan 0.000 0.514 61 Y N 1.333 121.230 120.300 -0.671 0.000 2.409 61 Y HA 0.248 4.776 4.550 -0.036 0.000 0.339 61 Y C 0.582 176.380 175.900 -0.171 0.000 1.033 61 Y CA -1.143 56.696 58.100 -0.436 0.000 1.094 61 Y CB 1.187 39.305 38.460 -0.569 0.000 1.210 61 Y HN -0.077 nan 8.280 nan 0.000 0.456 62 E N 1.627 121.863 120.200 0.060 0.000 2.366 62 E HA 0.437 4.767 4.350 -0.034 0.000 0.266 62 E C -1.142 175.570 176.600 0.186 0.000 1.051 62 E CA -0.379 56.080 56.400 0.098 0.000 0.884 62 E CB 1.390 31.119 29.700 0.048 0.000 1.006 62 E HN 0.243 nan 8.360 nan 0.000 0.417 63 V N 2.396 122.422 119.914 0.187 0.000 2.709 63 V HA 0.386 4.486 4.120 -0.034 0.000 0.308 63 V C 0.031 176.208 176.094 0.138 0.000 1.062 63 V CA -0.526 61.894 62.300 0.201 0.000 0.901 63 V CB 2.063 34.031 31.823 0.242 0.000 1.003 63 V HN 0.926 nan 8.190 nan 0.000 0.425 64 T N -0.136 114.489 114.554 0.119 0.000 2.831 64 T HA 0.807 5.136 4.350 -0.034 0.000 0.287 64 T C -0.514 174.239 174.700 0.089 0.000 1.070 64 T CA -0.723 61.434 62.100 0.095 0.000 1.010 64 T CB 2.173 71.086 68.868 0.075 0.000 1.264 64 T HN 0.715 nan 8.240 nan 0.000 0.532 65 T N -0.238 114.362 114.554 0.077 0.000 3.050 65 T HA 0.659 4.989 4.350 -0.034 0.000 0.310 65 T C -0.122 174.611 174.700 0.054 0.000 0.978 65 T CA -0.769 61.373 62.100 0.070 0.000 1.013 65 T CB 0.892 69.807 68.868 0.079 0.000 1.000 65 T HN 1.035 nan 8.240 nan 0.000 0.447 66 T N 0.458 115.040 114.554 0.047 0.000 2.938 66 T HA 0.708 5.037 4.350 -0.034 0.000 0.285 66 T C -0.150 174.570 174.700 0.032 0.000 1.028 66 T CA -1.213 60.910 62.100 0.037 0.000 1.005 66 T CB 1.315 70.203 68.868 0.032 0.000 1.157 66 T HN 0.474 nan 8.240 nan 0.000 0.550 67 K N 0.172 120.587 120.400 0.026 0.000 2.127 67 K HA 0.541 4.840 4.320 -0.034 0.000 0.240 67 K C 0.648 177.259 176.600 0.019 0.000 1.024 67 K CA -0.745 55.554 56.287 0.021 0.000 0.918 67 K CB 1.072 33.582 32.500 0.017 0.000 1.108 67 K HN 0.652 nan 8.250 nan 0.000 0.485 68 S N -1.208 114.501 115.700 0.015 0.000 2.612 68 S HA 0.039 4.489 4.470 -0.034 0.000 0.278 68 S C -0.357 174.247 174.600 0.007 0.000 1.082 68 S CA -0.158 58.049 58.200 0.011 0.000 1.185 68 S CB 0.483 63.688 63.200 0.009 0.000 1.077 68 S HN 0.565 nan 8.310 nan 0.000 0.585 69 S N 2.886 118.590 115.700 0.007 0.000 2.619 69 S HA 0.672 5.122 4.470 -0.034 0.000 0.280 69 S C -3.156 171.447 174.600 0.004 0.000 1.150 69 S CA -1.263 56.940 58.200 0.004 0.000 0.978 69 S CB 1.638 64.838 63.200 0.001 0.000 1.041 69 S HN 0.195 nan 8.310 nan 0.000 0.485 70 P HA 0.408 nan 4.420 nan 0.000 0.276 70 P C 0.024 177.325 177.300 0.002 0.000 1.243 70 P CA 0.136 63.238 63.100 0.003 0.000 0.768 70 P CB 1.255 32.957 31.700 0.003 0.000 0.856 71 S N 0.030 115.731 115.700 0.001 0.000 1.867 71 S HA -0.135 4.315 4.470 -0.034 0.000 0.250 71 S C 0.899 175.498 174.600 -0.001 0.000 1.187 71 S CA 0.831 59.031 58.200 -0.000 0.000 1.221 71 S CB -1.669 61.531 63.200 -0.001 0.000 1.506 71 S HN 0.458 nan 8.310 nan 0.000 0.582 72 V N -2.341 117.573 119.914 -0.000 0.000 2.521 72 V HA 0.864 4.964 4.120 -0.034 0.000 0.239 72 V C 1.032 177.125 176.094 -0.001 0.000 1.053 72 V CA 1.459 63.759 62.300 -0.001 0.000 1.073 72 V CB -0.105 31.718 31.823 -0.001 0.000 0.746 72 V HN 1.494 nan 8.190 nan 0.000 0.476 73 A N -0.361 122.460 122.820 0.001 0.000 4.723 73 A HA 0.297 4.597 4.320 -0.034 0.000 0.103 73 A C 0.075 177.661 177.584 0.003 0.000 1.227 73 A CA 0.023 52.060 52.037 0.000 0.000 1.568 73 A CB -0.538 18.460 19.000 -0.003 0.000 1.980 73 A HN 0.278 nan 8.150 nan 0.000 0.914 74 K N 0.454 120.856 120.400 0.003 0.000 2.991 74 K HA 0.335 4.634 4.320 -0.034 0.000 0.338 74 K C -0.584 176.024 176.600 0.013 0.000 1.038 74 K CA 0.505 56.797 56.287 0.007 0.000 1.099 74 K CB -0.373 32.130 32.500 0.005 0.000 1.090 74 K HN 0.636 nan 8.250 nan 0.000 0.449 75 D N 0.402 120.814 120.400 0.020 0.000 2.411 75 D HA 0.110 4.729 4.640 -0.034 0.000 0.251 75 D C -0.219 176.101 176.300 0.034 0.000 1.201 75 D CA -0.031 53.987 54.000 0.029 0.000 0.996 75 D CB 0.492 41.316 40.800 0.040 0.000 1.101 75 D HN 0.578 nan 8.370 nan 0.000 0.504 76 D N -2.757 117.668 120.400 0.041 0.000 2.742 76 D HA 0.057 4.677 4.640 -0.034 0.000 0.302 76 D C -0.831 175.496 176.300 0.045 0.000 1.588 76 D CA -0.218 53.812 54.000 0.050 0.000 0.873 76 D CB -0.611 40.208 40.800 0.033 0.000 1.418 76 D HN 0.154 nan 8.370 nan 0.000 0.420 77 T N 1.495 116.076 114.554 0.045 0.000 3.031 77 T HA 0.342 4.672 4.350 -0.034 0.000 0.305 77 T C -0.566 174.159 174.700 0.041 0.000 0.985 77 T CA -0.655 61.464 62.100 0.031 0.000 1.008 77 T CB 1.620 70.505 68.868 0.028 0.000 1.005 77 T HN -0.004 nan 8.240 nan 0.000 0.444 78 L N 3.640 124.872 121.223 0.016 0.000 2.397 78 L HA 0.475 4.795 4.340 -0.034 0.000 0.271 78 L C 0.012 176.916 176.870 0.057 0.000 1.148 78 L CA -0.098 54.755 54.840 0.022 0.000 0.825 78 L CB 1.104 43.115 42.059 -0.081 0.000 1.117 78 L HN 0.452 nan 8.230 nan 0.000 0.456 79 V N 4.300 124.271 119.914 0.095 0.000 2.327 79 V HA 0.277 4.376 4.120 -0.034 0.000 0.272 79 V C -0.048 176.151 176.094 0.174 0.000 1.019 79 V CA -0.722 61.649 62.300 0.119 0.000 0.814 79 V CB 1.566 33.439 31.823 0.084 0.000 1.040 79 V HN 0.422 nan 8.190 nan 0.000 0.440 80 V N 3.441 123.512 119.914 0.261 0.000 2.364 80 V HA 0.400 4.499 4.120 -0.034 0.000 0.272 80 V C 1.008 177.325 176.094 0.372 0.000 1.036 80 V CA -0.456 62.072 62.300 0.380 0.000 0.880 80 V CB 0.747 32.922 31.823 0.588 0.000 0.991 80 V HN 0.997 nan 8.190 nan 0.000 0.460 81 N N 3.816 122.694 118.700 0.298 0.000 2.710 81 N HA -0.225 4.495 4.740 -0.034 0.000 0.249 81 N C 1.038 176.558 175.510 0.016 0.000 1.059 81 N CA 1.776 54.947 53.050 0.202 0.000 0.720 81 N CB -0.990 37.760 38.487 0.439 0.000 0.983 81 N HN 1.523 nan 8.380 nan 0.000 0.544 82 G N -2.207 106.560 108.800 -0.055 0.000 2.175 82 G HA2 -0.269 3.670 3.960 -0.034 0.000 0.244 82 G HA3 -0.269 3.670 3.960 -0.034 0.000 0.244 82 G C -0.363 174.320 174.900 -0.362 0.000 0.982 82 G CA 0.323 45.289 45.100 -0.223 0.000 0.641 82 G HN 0.667 nan 8.290 nan 0.000 0.527 83 H N 0.368 119.505 119.070 0.112 0.000 2.466 83 H HA 0.492 5.028 4.556 -0.034 0.000 0.338 83 H C 0.376 175.764 175.328 0.100 0.000 1.091 83 H CA -0.566 55.545 56.048 0.105 0.000 1.207 83 H CB 1.017 30.854 29.762 0.124 0.000 1.466 83 H HN 0.257 nan 8.280 nan 0.000 0.493 84 R N 2.848 123.455 120.500 0.179 0.000 2.221 84 R HA 0.425 4.744 4.340 -0.034 0.000 0.327 84 R C -0.250 176.108 176.300 0.097 0.000 1.033 84 R CA -0.345 55.823 56.100 0.112 0.000 0.887 84 R CB 0.665 31.010 30.300 0.075 0.000 1.057 84 R HN 0.421 nan 8.270 nan 0.000 0.455 85 I N 3.646 124.247 120.570 0.052 0.000 2.465 85 I HA 0.303 4.452 4.170 -0.034 0.000 0.291 85 I C -0.582 175.505 176.117 -0.049 0.000 1.014 85 I CA -0.746 60.548 61.300 -0.011 0.000 1.093 85 I CB 1.921 39.871 38.000 -0.083 0.000 1.267 85 I HN 0.401 nan 8.210 nan 0.000 0.431 86 L N 6.119 127.311 121.223 -0.052 0.000 2.309 86 L HA 0.576 4.895 4.340 -0.034 0.000 0.282 86 L C -0.955 175.869 176.870 -0.078 0.000 1.036 86 L CA -0.262 54.550 54.840 -0.045 0.000 0.806 86 L CB 0.961 43.004 42.059 -0.026 0.000 1.220 86 L HN 0.694 nan 8.230 nan 0.000 0.429 87 C N 5.466 124.746 119.300 -0.033 0.000 2.239 87 C HA 0.528 4.967 4.460 -0.034 0.000 0.325 87 C C 0.428 175.428 174.990 0.017 0.000 1.231 87 C CA -1.079 57.937 59.018 -0.004 0.000 1.652 87 C CB -0.064 27.775 27.740 0.165 0.000 2.284 87 C HN 0.610 nan 8.230 nan 0.000 0.499 88 V N 2.986 122.888 119.914 -0.020 0.000 2.973 88 V HA 0.573 4.672 4.120 -0.034 0.000 0.314 88 V C 0.006 176.113 176.094 0.021 0.000 1.066 88 V CA -0.527 61.755 62.300 -0.029 0.000 1.021 88 V CB 1.502 33.260 31.823 -0.108 0.000 1.076 88 V HN 0.889 nan 8.190 nan 0.000 0.462 89 K N 2.261 122.671 120.400 0.018 0.000 2.098 89 K HA 0.717 5.017 4.320 -0.034 0.000 0.244 89 K C 0.016 176.643 176.600 0.045 0.000 1.014 89 K CA -0.102 56.215 56.287 0.051 0.000 0.917 89 K CB 1.429 33.952 32.500 0.039 0.000 1.072 89 K HN 1.093 nan 8.250 nan 0.000 0.477 90 A N 1.726 124.594 122.820 0.080 0.000 2.271 90 A HA 0.370 4.670 4.320 -0.034 0.000 0.288 90 A C -0.882 176.745 177.584 0.072 0.000 1.094 90 A CA -0.397 51.698 52.037 0.096 0.000 0.828 90 A CB 1.011 20.099 19.000 0.146 0.000 1.091 90 A HN 0.606 nan 8.150 nan 0.000 0.493 91 Q N -0.423 119.425 119.800 0.079 0.000 2.421 91 Q HA 0.349 4.668 4.340 -0.034 0.000 0.280 91 Q C 0.502 176.565 176.000 0.105 0.000 1.085 91 Q CA -0.890 54.948 55.803 0.059 0.000 0.807 91 Q CB 1.705 30.450 28.738 0.010 0.000 1.405 91 Q HN 0.764 nan 8.270 nan 0.000 0.419 92 R N 0.485 121.042 120.500 0.096 0.000 2.154 92 R HA -0.088 4.231 4.340 -0.034 0.000 0.248 92 R C 0.561 176.956 176.300 0.158 0.000 1.155 92 R CA 1.028 57.208 56.100 0.133 0.000 0.979 92 R CB -0.108 30.244 30.300 0.087 0.000 0.869 92 R HN 0.480 nan 8.270 nan 0.000 0.452 93 N N -0.163 118.570 118.700 0.054 0.000 2.342 93 N HA 0.141 4.861 4.740 -0.034 0.000 0.293 93 N C -2.234 173.177 175.510 -0.166 0.000 1.026 93 N CA -2.007 51.019 53.050 -0.041 0.000 0.857 93 N CB 2.299 40.766 38.487 -0.033 0.000 1.256 93 N HN -0.239 nan 8.380 nan 0.000 0.484 94 P HA 0.022 nan 4.420 nan 0.000 0.222 94 P C 0.054 177.160 177.300 -0.323 0.000 1.147 94 P CA 0.715 63.499 63.100 -0.525 0.000 0.790 94 P CB 0.186 31.335 31.700 -0.918 0.000 0.780 95 A N -0.100 122.600 122.820 -0.200 0.000 3.019 95 A HA 0.129 4.428 4.320 -0.034 0.000 0.262 95 A C 0.479 178.011 177.584 -0.087 0.000 1.509 95 A CA 0.188 52.159 52.037 -0.110 0.000 1.159 95 A CB -0.845 18.110 19.000 -0.074 0.000 1.042 95 A HN -0.032 nan 8.150 nan 0.000 0.641 96 D N -0.891 119.441 120.400 -0.113 0.000 2.510 96 D HA 0.127 4.746 4.640 -0.034 0.000 0.234 96 D C -0.005 176.195 176.300 -0.166 0.000 1.178 96 D CA -0.014 53.921 54.000 -0.107 0.000 0.816 96 D CB 0.341 41.089 40.800 -0.086 0.000 1.143 96 D HN 0.233 nan 8.370 nan 0.000 0.526 97 L N 3.211 124.290 121.223 -0.239 0.000 2.331 97 L HA 0.249 4.568 4.340 -0.034 0.000 0.278 97 L C -1.853 174.709 176.870 -0.514 0.000 1.106 97 L CA -1.095 53.452 54.840 -0.487 0.000 0.824 97 L CB 0.532 42.160 42.059 -0.718 0.000 1.142 97 L HN -0.219 nan 8.230 nan 0.000 0.443 98 P HA 0.018 nan 4.420 nan 0.000 0.226 98 P C 0.492 177.644 177.300 -0.247 0.000 1.783 98 P CA -0.048 62.880 63.100 -0.286 0.000 0.980 98 P CB -0.280 31.292 31.700 -0.214 0.000 1.967 99 W N 1.231 122.533 121.300 0.003 0.000 2.381 99 W HA -0.035 4.605 4.660 -0.034 0.000 0.301 99 W C 2.506 179.025 176.519 -0.001 0.000 1.205 99 W CA 0.974 58.326 57.345 0.012 0.000 1.285 99 W CB -0.989 28.488 29.460 0.027 0.000 1.133 99 W HN 0.175 nan 8.180 nan 0.000 0.521 100 G N 0.750 109.665 108.800 0.191 0.000 2.414 100 G HA2 -0.220 3.720 3.960 -0.034 0.000 0.215 100 G HA3 -0.220 3.720 3.960 -0.034 0.000 0.215 100 G C 1.437 176.374 174.900 0.063 0.000 1.188 100 G CA 1.015 46.176 45.100 0.102 0.000 0.783 100 G HN 0.120 nan 8.290 nan 0.000 0.537 101 K N -0.300 120.117 120.400 0.028 0.000 2.032 101 K HA -0.135 4.165 4.320 -0.034 0.000 0.218 101 K C 2.419 179.031 176.600 0.020 0.000 1.054 101 K CA 1.403 57.694 56.287 0.006 0.000 0.941 101 K CB -0.418 32.065 32.500 -0.029 0.000 0.720 101 K HN 0.190 nan 8.250 nan 0.000 0.449 102 L N -0.529 120.710 121.223 0.027 0.000 2.291 102 L HA 0.010 4.329 4.340 -0.034 0.000 0.214 102 L C 0.989 177.915 176.870 0.092 0.000 1.120 102 L CA 1.201 56.072 54.840 0.052 0.000 0.799 102 L CB -0.305 41.781 42.059 0.045 0.000 0.925 102 L HN 0.543 nan 8.230 nan 0.000 0.446 103 G N -0.067 108.800 108.800 0.113 0.000 2.370 103 G HA2 -0.180 3.760 3.960 -0.034 0.000 0.268 103 G HA3 -0.180 3.760 3.960 -0.034 0.000 0.268 103 G C -0.300 174.675 174.900 0.125 0.000 1.122 103 G CA -0.005 45.154 45.100 0.099 0.000 0.963 103 G HN 0.057 nan 8.290 nan 0.000 0.500 104 V N 0.561 120.597 119.914 0.202 0.000 2.384 104 V HA 0.422 4.522 4.120 -0.034 0.000 0.287 104 V C 1.160 177.257 176.094 0.006 0.000 1.020 104 V CA 0.200 62.597 62.300 0.161 0.000 0.850 104 V CB 1.451 33.462 31.823 0.315 0.000 0.987 104 V HN 0.718 nan 8.190 nan 0.000 0.436 105 E N 4.268 124.412 120.200 -0.093 0.000 2.045 105 E HA 0.007 4.336 4.350 -0.034 0.000 0.190 105 E C -0.302 176.071 176.600 -0.378 0.000 0.968 105 E CA 0.335 56.572 56.400 -0.273 0.000 0.813 105 E CB -0.062 29.388 29.700 -0.415 0.000 0.780 105 E HN 0.601 nan 8.360 nan 0.000 0.455 106 Y N 2.004 122.208 120.300 -0.161 0.000 2.436 106 Y HA 0.273 4.803 4.550 -0.032 0.000 0.343 106 Y C -0.043 175.657 175.900 -0.333 0.000 1.008 106 Y CA -0.739 57.235 58.100 -0.210 0.000 1.241 106 Y CB 1.362 39.729 38.460 -0.154 0.000 1.153 106 Y HN -0.058 nan 8.280 nan 0.000 0.521 107 V N 6.362 126.092 119.914 -0.308 0.000 2.384 107 V HA 0.445 4.545 4.120 -0.034 0.000 0.287 107 V C -0.329 175.574 176.094 -0.318 0.000 1.020 107 V CA -0.850 61.148 62.300 -0.505 0.000 0.850 107 V CB 0.812 32.039 31.823 -0.993 0.000 0.987 107 V HN 0.711 nan 8.190 nan 0.000 0.436 108 I N 5.770 126.213 120.570 -0.213 0.000 2.260 108 I HA 0.245 4.395 4.170 -0.034 0.000 0.297 108 I C 0.337 176.400 176.117 -0.091 0.000 1.143 108 I CA -0.084 61.143 61.300 -0.122 0.000 1.271 108 I CB 0.588 38.546 38.000 -0.070 0.000 1.461 108 I HN 0.730 nan 8.210 nan 0.000 0.530 109 E N 5.116 125.244 120.200 -0.120 0.000 2.104 109 E HA 0.041 4.370 4.350 -0.034 0.000 0.278 109 E C 0.675 177.316 176.600 0.070 0.000 1.127 109 E CA -0.111 56.271 56.400 -0.030 0.000 0.897 109 E CB 0.606 30.278 29.700 -0.047 0.000 1.043 109 E HN 0.542 nan 8.360 nan 0.000 0.410 110 S N 1.396 117.163 115.700 0.112 0.000 2.701 110 S HA -0.019 4.431 4.470 -0.034 0.000 0.242 110 S C 1.381 176.040 174.600 0.099 0.000 1.025 110 S CA 0.224 58.484 58.200 0.100 0.000 1.016 110 S CB -0.200 63.052 63.200 0.088 0.000 0.977 110 S HN 0.489 nan 8.310 nan 0.000 0.546 111 T N -1.651 112.978 114.554 0.125 0.000 2.995 111 T HA 0.311 4.641 4.350 -0.034 0.000 0.269 111 T C 1.856 176.552 174.700 -0.006 0.000 1.091 111 T CA 1.509 63.652 62.100 0.071 0.000 1.128 111 T CB -0.780 68.134 68.868 0.077 0.000 0.891 111 T HN 1.395 nan 8.240 nan 0.000 0.492 112 G N 0.542 109.333 108.800 -0.015 0.000 2.195 112 G HA2 -0.198 3.741 3.960 -0.034 0.000 0.246 112 G HA3 -0.198 3.741 3.960 -0.034 0.000 0.246 112 G C 0.562 175.388 174.900 -0.122 0.000 0.984 112 G CA 0.294 45.368 45.100 -0.043 0.000 0.633 112 G HN 0.486 nan 8.290 nan 0.000 0.525 113 L N -0.479 120.568 121.223 -0.295 0.000 2.477 113 L HA 0.507 4.826 4.340 -0.034 0.000 0.220 113 L C 0.906 177.414 176.870 -0.602 0.000 1.106 113 L CA 0.576 55.096 54.840 -0.533 0.000 0.851 113 L CB -0.400 41.135 42.059 -0.873 0.000 0.994 113 L HN 0.229 nan 8.230 nan 0.000 0.462 114 F N -1.339 118.665 119.950 0.090 0.000 2.664 114 F HA 0.321 4.828 4.527 -0.035 0.000 0.322 114 F C 1.546 177.396 175.800 0.082 0.000 1.324 114 F CA -0.376 57.682 58.000 0.098 0.000 1.154 114 F CB -0.478 38.612 39.000 0.150 0.000 1.236 114 F HN -0.242 nan 8.300 nan 0.000 0.532 115 T N 0.097 114.743 114.554 0.153 0.000 3.014 115 T HA 0.151 4.481 4.350 -0.034 0.000 0.263 115 T C 1.255 176.017 174.700 0.105 0.000 1.078 115 T CA 0.586 62.749 62.100 0.106 0.000 1.135 115 T CB 0.007 68.907 68.868 0.054 0.000 0.895 115 T HN 0.341 nan 8.240 nan 0.000 0.480 116 A N 2.152 125.044 122.820 0.120 0.000 2.451 116 A HA 0.279 4.578 4.320 -0.034 0.000 0.266 116 A C 1.627 179.281 177.584 0.117 0.000 1.119 116 A CA -0.298 51.800 52.037 0.103 0.000 0.786 116 A CB 0.181 19.240 19.000 0.098 0.000 1.061 116 A HN 0.348 nan 8.150 nan 0.000 0.503 117 K N 2.801 123.255 120.400 0.090 0.000 2.097 117 K HA -0.305 3.995 4.320 -0.034 0.000 0.214 117 K C 1.867 178.522 176.600 0.093 0.000 1.052 117 K CA 2.198 58.537 56.287 0.087 0.000 0.932 117 K CB -0.379 32.161 32.500 0.067 0.000 0.716 117 K HN 0.805 nan 8.250 nan 0.000 0.455 118 A N 0.859 123.730 122.820 0.084 0.000 1.917 118 A HA -0.157 4.143 4.320 -0.034 0.000 0.219 118 A C 2.387 180.015 177.584 0.073 0.000 1.182 118 A CA 2.336 54.416 52.037 0.073 0.000 0.633 118 A CB -0.864 18.174 19.000 0.063 0.000 0.819 118 A HN 0.596 nan 8.150 nan 0.000 0.448 119 A N -0.363 122.521 122.820 0.108 0.000 1.933 119 A HA 0.187 4.486 4.320 -0.034 0.000 0.218 119 A C 2.474 180.095 177.584 0.061 0.000 1.175 119 A CA 1.995 54.088 52.037 0.094 0.000 0.628 119 A CB -0.944 18.243 19.000 0.312 0.000 0.814 119 A HN 1.118 nan 8.150 nan 0.000 0.444 120 A N -0.140 122.775 122.820 0.158 0.000 2.015 120 A HA -0.134 4.165 4.320 -0.034 0.000 0.219 120 A C 1.834 179.517 177.584 0.166 0.000 1.163 120 A CA 1.523 53.678 52.037 0.198 0.000 0.646 120 A CB -0.470 18.617 19.000 0.144 0.000 0.806 120 A HN 0.655 nan 8.150 nan 0.000 0.448 121 E N -0.450 119.812 120.200 0.102 0.000 2.110 121 E HA -0.120 4.210 4.350 -0.034 0.000 0.193 121 E C 2.122 178.753 176.600 0.052 0.000 0.988 121 E CA 0.632 57.080 56.400 0.080 0.000 0.804 121 E CB -0.456 29.284 29.700 0.068 0.000 0.745 121 E HN 0.612 nan 8.360 nan 0.000 0.458 122 G N 1.632 110.430 108.800 -0.003 0.000 2.597 122 G HA2 -0.342 3.598 3.960 -0.034 0.000 0.222 122 G HA3 -0.342 3.598 3.960 -0.034 0.000 0.222 122 G C 1.236 176.092 174.900 -0.072 0.000 1.135 122 G CA 1.437 46.483 45.100 -0.091 0.000 0.759 122 G HN 0.383 nan 8.290 nan 0.000 0.595 123 H N -0.343 118.725 119.070 -0.004 0.000 2.421 123 H HA -0.022 4.514 4.556 -0.033 0.000 0.298 123 H C 2.678 178.013 175.328 0.013 0.000 1.087 123 H CA 1.103 57.175 56.048 0.039 0.000 1.330 123 H CB -0.024 29.647 29.762 -0.152 0.000 1.388 123 H HN 0.235 nan 8.280 nan 0.000 0.526 124 L N 0.838 122.116 121.223 0.093 0.000 2.017 124 L HA -0.156 4.164 4.340 -0.034 0.000 0.208 124 L C 2.477 179.370 176.870 0.039 0.000 1.073 124 L CA 1.451 56.309 54.840 0.031 0.000 0.745 124 L CB -0.743 41.328 42.059 0.020 0.000 0.894 124 L HN 0.131 nan 8.230 nan 0.000 0.432 125 R N -0.602 119.920 120.500 0.037 0.000 2.293 125 R HA -0.036 4.283 4.340 -0.034 0.000 0.219 125 R C 1.835 178.163 176.300 0.046 0.000 1.091 125 R CA 0.900 57.016 56.100 0.025 0.000 1.004 125 R CB -0.516 29.786 30.300 0.002 0.000 0.865 125 R HN 0.475 nan 8.270 nan 0.000 0.469 126 G N -0.967 107.901 108.800 0.113 0.000 3.126 126 G HA2 0.242 4.182 3.960 -0.034 0.000 0.224 126 G HA3 0.242 4.182 3.960 -0.034 0.000 0.224 126 G C 0.830 175.873 174.900 0.238 0.000 1.142 126 G CA 0.407 45.612 45.100 0.176 0.000 0.759 126 G HN 0.404 nan 8.290 nan 0.000 0.550 127 G N -1.258 107.648 108.800 0.177 0.000 2.211 127 G HA2 0.165 4.105 3.960 -0.034 0.000 0.201 127 G HA3 0.165 4.105 3.960 -0.034 0.000 0.201 127 G C 0.541 175.516 174.900 0.124 0.000 0.997 127 G CA 0.124 45.312 45.100 0.146 0.000 0.652 127 G HN 1.201 nan 8.290 nan 0.000 0.500 128 A N -0.006 122.873 122.820 0.099 0.000 2.304 128 A HA 0.825 5.125 4.320 -0.034 0.000 0.271 128 A C 1.228 178.737 177.584 -0.125 0.000 1.091 128 A CA 0.642 52.614 52.037 -0.108 0.000 0.812 128 A CB 0.489 19.239 19.000 -0.417 0.000 1.056 128 A HN 0.384 nan 8.150 nan 0.000 0.489 129 R N 0.135 120.514 120.500 -0.202 0.000 2.056 129 R HA 0.152 4.472 4.340 -0.034 0.000 0.215 129 R C -0.157 176.044 176.300 -0.165 0.000 1.205 129 R CA 0.374 56.354 56.100 -0.201 0.000 1.020 129 R CB -0.167 29.974 30.300 -0.264 0.000 0.911 129 R HN 0.488 nan 8.270 nan 0.000 0.451 130 K N 1.241 121.512 120.400 -0.215 0.000 2.156 130 K HA 0.499 4.799 4.320 -0.034 0.000 0.250 130 K C -0.819 175.736 176.600 -0.074 0.000 0.955 130 K CA -0.728 55.520 56.287 -0.064 0.000 0.855 130 K CB 2.613 35.120 32.500 0.012 0.000 1.101 130 K HN -0.131 nan 8.250 nan 0.000 0.434 131 V N 1.415 121.317 119.914 -0.020 0.000 2.686 131 V HA 0.312 4.412 4.120 -0.034 0.000 0.306 131 V C -0.838 175.228 176.094 -0.048 0.000 1.065 131 V CA -0.982 61.265 62.300 -0.088 0.000 0.894 131 V CB 2.338 34.096 31.823 -0.109 0.000 1.004 131 V HN 0.409 nan 8.190 nan 0.000 0.424 132 V N 6.111 125.974 119.914 -0.084 0.000 2.313 132 V HA 0.446 4.545 4.120 -0.034 0.000 0.278 132 V C 0.072 176.131 176.094 -0.058 0.000 1.017 132 V CA -0.372 61.883 62.300 -0.075 0.000 0.823 132 V CB 1.329 33.088 31.823 -0.107 0.000 1.010 132 V HN 0.680 nan 8.190 nan 0.000 0.443 133 I N 4.280 124.840 120.570 -0.018 0.000 2.517 133 I HA 0.081 4.231 4.170 -0.034 0.000 0.285 133 I C 1.276 177.423 176.117 0.051 0.000 1.106 133 I CA 0.316 61.630 61.300 0.024 0.000 1.402 133 I CB 1.410 39.440 38.000 0.050 0.000 1.399 133 I HN 0.727 nan 8.210 nan 0.000 0.535 134 S N 5.265 121.014 115.700 0.081 0.000 2.815 134 S HA 0.596 5.046 4.470 -0.034 0.000 0.254 134 S C 0.098 174.835 174.600 0.228 0.000 1.197 134 S CA -0.299 58.012 58.200 0.185 0.000 1.216 134 S CB -0.220 63.082 63.200 0.171 0.000 0.871 134 S HN 0.745 nan 8.310 nan 0.000 0.473 135 A N 0.912 123.824 122.820 0.153 0.000 2.586 135 A HA 0.756 5.056 4.320 -0.034 0.000 0.290 135 A C -3.360 174.264 177.584 0.067 0.000 1.086 135 A CA -1.697 50.384 52.037 0.074 0.000 0.665 135 A CB 0.132 19.150 19.000 0.029 0.000 1.279 135 A HN 0.263 nan 8.150 nan 0.000 0.423 136 P HA 0.388 nan 4.420 nan 0.000 0.262 136 P C -0.221 177.096 177.300 0.028 0.000 1.199 136 P CA 0.599 63.715 63.100 0.027 0.000 0.763 136 P CB 0.767 32.472 31.700 0.008 0.000 0.790 137 A N 3.381 126.220 122.820 0.030 0.000 2.256 137 A HA 0.757 5.057 4.320 -0.034 0.000 0.318 137 A C 0.389 177.991 177.584 0.029 0.000 1.103 137 A CA -0.081 51.977 52.037 0.036 0.000 0.860 137 A CB 0.633 19.656 19.000 0.038 0.000 1.182 137 A HN 0.557 nan 8.150 nan 0.000 0.501 138 S N -1.608 114.115 115.700 0.038 0.000 2.911 138 S HA 0.723 5.173 4.470 -0.034 0.000 0.319 138 S C 0.750 175.374 174.600 0.040 0.000 1.154 138 S CA 0.249 58.469 58.200 0.032 0.000 0.857 138 S CB 0.764 63.981 63.200 0.029 0.000 1.279 138 S HN 2.615 nan 8.310 nan 0.000 0.593 139 G N -0.524 108.298 108.800 0.036 0.000 2.168 139 G HA2 0.315 4.255 3.960 -0.034 0.000 0.263 139 G HA3 0.315 4.255 3.960 -0.034 0.000 0.263 139 G C 1.365 176.286 174.900 0.035 0.000 0.977 139 G CA 0.535 45.659 45.100 0.040 0.000 0.659 139 G HN 2.613 nan 8.290 nan 0.000 0.533 140 G N -1.577 107.240 108.800 0.029 0.000 2.721 140 G HA2 0.523 4.462 3.960 -0.034 0.000 0.686 140 G HA3 0.523 4.462 3.960 -0.034 0.000 0.686 140 G C -0.047 174.869 174.900 0.027 0.000 1.236 140 G CA 0.900 46.015 45.100 0.025 0.000 0.786 140 G HN 2.754 nan 8.290 nan 0.000 0.616 141 A N 1.344 124.173 122.820 0.015 0.000 1.756 141 A HA 0.538 4.838 4.320 -0.034 0.000 0.245 141 A C -0.242 177.319 177.584 -0.039 0.000 0.947 141 A CA 0.077 52.118 52.037 0.007 0.000 0.722 141 A CB 0.452 19.465 19.000 0.021 0.000 0.686 141 A HN 1.227 nan 8.150 nan 0.000 0.328 142 K N 1.982 122.320 120.400 -0.103 0.000 2.419 142 K HA 0.212 4.512 4.320 -0.034 0.000 0.282 142 K C -0.207 176.311 176.600 -0.138 0.000 1.056 142 K CA 0.605 56.758 56.287 -0.223 0.000 1.035 142 K CB 0.184 32.288 32.500 -0.661 0.000 0.921 142 K HN 0.687 nan 8.250 nan 0.000 0.472 143 T N 5.783 120.277 114.554 -0.100 0.000 2.727 143 T HA 0.341 4.670 4.350 -0.034 0.000 0.298 143 T C 0.195 174.851 174.700 -0.074 0.000 0.942 143 T CA -0.421 61.641 62.100 -0.063 0.000 0.997 143 T CB 0.290 69.136 68.868 -0.038 0.000 0.917 143 T HN 0.328 nan 8.240 nan 0.000 0.487 144 L N 3.390 124.569 121.223 -0.074 0.000 2.334 144 L HA 0.761 5.081 4.340 -0.034 0.000 0.273 144 L C -0.554 176.268 176.870 -0.080 0.000 1.013 144 L CA -1.109 53.688 54.840 -0.073 0.000 0.816 144 L CB 1.988 44.005 42.059 -0.068 0.000 1.278 144 L HN 0.286 nan 8.230 nan 0.000 0.431 145 V N 3.450 123.316 119.914 -0.080 0.000 2.462 145 V HA 0.286 4.385 4.120 -0.034 0.000 0.288 145 V C 0.150 176.184 176.094 -0.101 0.000 1.020 145 V CA -0.668 61.574 62.300 -0.097 0.000 0.857 145 V CB 1.589 33.359 31.823 -0.088 0.000 1.013 145 V HN 0.663 nan 8.190 nan 0.000 0.431 146 M N 3.075 122.567 119.600 -0.181 0.000 2.240 146 M HA 0.158 4.617 4.480 -0.034 0.000 0.346 146 M C 1.549 177.775 176.300 -0.123 0.000 1.236 146 M CA 1.718 56.842 55.300 -0.294 0.000 0.986 146 M CB -0.622 31.744 32.600 -0.389 0.000 1.786 146 M HN 1.092 nan 8.290 nan 0.000 0.457 147 G N 2.454 111.286 108.800 0.052 0.000 2.253 147 G HA2 -0.220 3.720 3.960 -0.034 0.000 0.251 147 G HA3 -0.220 3.720 3.960 -0.034 0.000 0.251 147 G C 0.562 175.432 174.900 -0.050 0.000 0.998 147 G CA 0.352 45.495 45.100 0.072 0.000 0.621 147 G HN 0.541 nan 8.290 nan 0.000 0.524 148 V N 0.936 120.742 119.914 -0.181 0.000 2.939 148 V HA 0.225 4.324 4.120 -0.034 0.000 0.228 148 V C 1.659 177.541 176.094 -0.354 0.000 1.162 148 V CA 1.742 63.709 62.300 -0.555 0.000 1.222 148 V CB 0.149 31.734 31.823 -0.396 0.000 1.053 148 V HN 0.647 nan 8.190 nan 0.000 0.504 149 N N 0.202 118.794 118.700 -0.179 0.000 2.241 149 N HA 0.015 4.735 4.740 -0.034 0.000 0.238 149 N C 1.151 176.591 175.510 -0.117 0.000 1.244 149 N CA 0.516 53.494 53.050 -0.119 0.000 0.880 149 N CB -0.615 37.825 38.487 -0.078 0.000 1.179 149 N HN 0.747 nan 8.380 nan 0.000 0.513 150 H N -0.557 118.402 119.070 -0.186 0.000 2.352 150 H HA -0.010 4.525 4.556 -0.035 0.000 0.299 150 H C 0.840 176.031 175.328 -0.228 0.000 1.097 150 H CA 1.613 57.488 56.048 -0.287 0.000 1.311 150 H CB -0.917 28.535 29.762 -0.516 0.000 1.377 150 H HN 0.394 nan 8.280 nan 0.000 0.504 151 H N 0.474 119.089 119.070 -0.758 0.000 2.571 151 H HA -0.003 4.533 4.556 -0.035 0.000 0.283 151 H C 0.866 176.177 175.328 -0.029 0.000 1.075 151 H CA 0.285 56.143 56.048 -0.317 0.000 1.191 151 H CB 0.130 29.676 29.762 -0.359 0.000 1.309 151 H HN 0.657 nan 8.280 nan 0.000 0.628 152 E N -0.248 120.031 120.200 0.132 0.000 2.452 152 E HA -0.071 4.258 4.350 -0.034 0.000 0.197 152 E C -0.251 176.516 176.600 0.278 0.000 1.022 152 E CA -0.308 56.181 56.400 0.149 0.000 0.890 152 E CB 0.319 30.070 29.700 0.085 0.000 0.918 152 E HN 0.372 nan 8.360 nan 0.000 0.496 153 Y N 2.637 123.078 120.300 0.235 0.000 2.805 153 Y HA -0.076 4.453 4.550 -0.034 0.000 0.331 153 Y C -0.421 175.678 175.900 0.331 0.000 1.241 153 Y CA -0.250 58.070 58.100 0.367 0.000 1.546 153 Y CB -0.047 38.647 38.460 0.390 0.000 1.248 153 Y HN -0.186 nan 8.280 nan 0.000 0.559 154 N N 8.316 126.892 118.700 -0.206 0.000 2.518 154 N HA 0.387 5.107 4.740 -0.034 0.000 0.254 154 N C -2.212 172.812 175.510 -0.809 0.000 0.979 154 N CA -2.235 50.435 53.050 -0.633 0.000 0.930 154 N CB 1.602 39.718 38.487 -0.619 0.000 1.152 154 N HN 0.274 nan 8.380 nan 0.000 0.505 155 P HA -0.127 nan 4.420 nan 0.000 0.218 155 P C 0.346 177.597 177.300 -0.082 0.000 1.146 155 P CA 1.262 64.136 63.100 -0.377 0.000 0.813 155 P CB 0.331 31.915 31.700 -0.193 0.000 0.778 156 S N -1.061 114.557 115.700 -0.138 0.000 2.470 156 S HA 0.027 4.477 4.470 -0.034 0.000 0.222 156 S C 1.675 176.238 174.600 -0.061 0.000 1.024 156 S CA 0.634 58.824 58.200 -0.017 0.000 0.931 156 S CB -0.311 62.848 63.200 -0.069 0.000 0.791 156 S HN 0.309 nan 8.310 nan 0.000 0.513 157 E N 0.534 120.525 120.200 -0.348 0.000 2.162 157 E HA 0.074 4.404 4.350 -0.034 0.000 0.193 157 E C -0.277 175.931 176.600 -0.653 0.000 0.953 157 E CA 0.400 56.492 56.400 -0.512 0.000 0.849 157 E CB 0.159 29.479 29.700 -0.634 0.000 0.810 157 E HN 0.610 nan 8.360 nan 0.000 0.470 158 H N -0.220 118.687 119.070 -0.271 0.000 2.641 158 H HA 0.261 4.796 4.556 -0.034 0.000 0.295 158 H C 0.007 175.393 175.328 0.095 0.000 1.070 158 H CA -0.283 55.699 56.048 -0.111 0.000 1.257 158 H CB 0.784 30.647 29.762 0.168 0.000 1.393 158 H HN 0.192 nan 8.280 nan 0.000 0.464 159 H N 1.220 120.438 119.070 0.245 0.000 2.393 159 H HA 0.145 4.681 4.556 -0.034 0.000 0.301 159 H C 0.174 175.571 175.328 0.115 0.000 1.019 159 H CA -0.240 55.899 56.048 0.152 0.000 1.311 159 H CB 0.718 30.524 29.762 0.073 0.000 1.475 159 H HN 0.247 nan 8.280 nan 0.000 0.572 160 V N 3.935 123.963 119.914 0.190 0.000 2.364 160 V HA 0.283 4.383 4.120 -0.034 0.000 0.272 160 V C -0.052 176.087 176.094 0.073 0.000 1.036 160 V CA -0.564 61.800 62.300 0.106 0.000 0.880 160 V CB 1.021 32.901 31.823 0.094 0.000 0.991 160 V HN 0.253 nan 8.190 nan 0.000 0.460 161 V N 1.996 121.932 119.914 0.037 0.000 3.040 161 V HA 0.896 4.995 4.120 -0.034 0.000 0.312 161 V C -0.359 175.725 176.094 -0.016 0.000 1.115 161 V CA -0.663 61.635 62.300 -0.004 0.000 0.998 161 V CB 2.225 34.032 31.823 -0.028 0.000 1.042 161 V HN 0.727 nan 8.190 nan 0.000 0.433 162 S N 1.139 116.825 115.700 -0.024 0.000 2.473 162 S HA 0.436 4.885 4.470 -0.034 0.000 0.307 162 S C 0.210 174.798 174.600 -0.020 0.000 1.094 162 S CA -0.404 57.793 58.200 -0.005 0.000 1.070 162 S CB 1.179 64.387 63.200 0.014 0.000 1.019 162 S HN 1.010 nan 8.310 nan 0.000 0.480 163 N N 3.630 122.321 118.700 -0.014 0.000 2.413 163 N HA 0.374 5.094 4.740 -0.034 0.000 0.207 163 N C 0.617 176.166 175.510 0.065 0.000 1.206 163 N CA 0.803 53.822 53.050 -0.051 0.000 0.832 163 N CB -0.429 37.943 38.487 -0.191 0.000 1.037 163 N HN 1.027 nan 8.380 nan 0.000 0.467 164 A N -0.806 122.071 122.820 0.094 0.000 6.219 164 A HA -0.181 4.118 4.320 -0.034 0.000 0.263 164 A C 0.318 178.036 177.584 0.223 0.000 2.100 164 A CA 0.621 52.727 52.037 0.114 0.000 0.709 164 A CB -2.021 17.017 19.000 0.063 0.000 1.081 164 A HN 0.839 nan 8.150 nan 0.000 0.372 165 S N -1.323 114.445 115.700 0.113 0.000 2.651 165 S HA 0.494 4.944 4.470 -0.034 0.000 0.291 165 S C 1.440 176.016 174.600 -0.039 0.000 1.141 165 S CA 0.215 58.389 58.200 -0.042 0.000 1.027 165 S CB 0.982 64.160 63.200 -0.037 0.000 1.043 165 S HN 2.426 nan 8.310 nan 0.000 0.530 166 C N 0.564 119.718 119.300 -0.244 0.000 2.413 166 C HA -0.043 4.396 4.460 -0.034 0.000 0.277 166 C C 2.446 177.419 174.990 -0.028 0.000 1.265 166 C CA 1.317 60.368 59.018 0.055 0.000 1.752 166 C CB -2.302 25.535 27.740 0.163 0.000 1.998 166 C HN 0.906 nan 8.230 nan 0.000 0.489 167 T N 1.419 115.981 114.554 0.013 0.000 2.746 167 T HA -0.133 4.196 4.350 -0.034 0.000 0.267 167 T C 1.862 176.433 174.700 -0.215 0.000 1.039 167 T CA 2.447 64.451 62.100 -0.161 0.000 1.142 167 T CB -0.746 68.172 68.868 0.083 0.000 0.866 167 T HN 0.717 nan 8.240 nan 0.000 0.444 168 T N 2.450 116.950 114.554 -0.090 0.000 2.788 168 T HA -0.083 4.246 4.350 -0.034 0.000 0.268 168 T C 1.902 176.549 174.700 -0.087 0.000 1.044 168 T CA 0.816 62.873 62.100 -0.073 0.000 1.139 168 T CB -0.332 68.521 68.868 -0.026 0.000 0.867 168 T HN 0.410 nan 8.240 nan 0.000 0.454 169 N N 0.301 118.965 118.700 -0.060 0.000 2.453 169 N HA -0.067 4.653 4.740 -0.034 0.000 0.183 169 N C 2.019 177.445 175.510 -0.140 0.000 1.041 169 N CA 0.678 53.694 53.050 -0.055 0.000 0.900 169 N CB -0.183 38.338 38.487 0.056 0.000 0.961 169 N HN 0.415 nan 8.380 nan 0.000 0.443 170 C N 0.152 119.259 119.300 -0.323 0.000 2.519 170 C HA 0.209 4.648 4.460 -0.034 0.000 0.281 170 C C 2.570 177.429 174.990 -0.218 0.000 1.331 170 C CA -0.243 58.553 59.018 -0.370 0.000 1.725 170 C CB -1.056 26.173 27.740 -0.852 0.000 2.079 170 C HN 0.349 nan 8.230 nan 0.000 0.496 171 L N 1.159 122.259 121.223 -0.205 0.000 2.044 171 L HA 0.056 4.376 4.340 -0.034 0.000 0.205 171 L C 2.916 179.732 176.870 -0.089 0.000 1.075 171 L CA 1.663 56.427 54.840 -0.126 0.000 0.747 171 L CB -0.668 41.326 42.059 -0.108 0.000 0.903 171 L HN 0.429 nan 8.230 nan 0.000 0.435 172 A N 0.580 123.353 122.820 -0.080 0.000 1.908 172 A HA -0.159 4.141 4.320 -0.034 0.000 0.218 172 A C -0.298 177.270 177.584 -0.026 0.000 1.181 172 A CA 1.757 53.761 52.037 -0.054 0.000 0.627 172 A CB -1.809 17.153 19.000 -0.064 0.000 0.818 172 A HN 0.361 nan 8.150 nan 0.000 0.445 173 P HA -0.145 nan 4.420 nan 0.000 0.215 173 P C 1.424 178.745 177.300 0.036 0.000 1.157 173 P CA 0.880 63.994 63.100 0.023 0.000 0.868 173 P CB -0.093 31.607 31.700 -0.000 0.000 0.788 174 I N -1.011 119.544 120.570 -0.026 0.000 2.179 174 I HA -0.163 3.986 4.170 -0.034 0.000 0.242 174 I C 2.295 178.354 176.117 -0.098 0.000 1.088 174 I CA 1.599 62.850 61.300 -0.081 0.000 1.357 174 I CB -1.465 36.472 38.000 -0.105 0.000 1.051 174 I HN -0.137 nan 8.210 nan 0.000 0.409 175 V N 0.420 120.282 119.914 -0.087 0.000 2.343 175 V HA -0.306 3.793 4.120 -0.034 0.000 0.247 175 V C 2.562 178.663 176.094 0.010 0.000 1.051 175 V CA 1.865 64.106 62.300 -0.098 0.000 1.036 175 V CB -1.000 30.769 31.823 -0.089 0.000 0.654 175 V HN 0.492 nan 8.190 nan 0.000 0.451 176 H N -0.251 118.795 119.070 -0.040 0.000 2.289 176 H HA -0.183 4.350 4.556 -0.037 0.000 0.296 176 H C 2.294 177.650 175.328 0.046 0.000 1.091 176 H CA 2.181 58.234 56.048 0.009 0.000 1.274 176 H CB 0.170 29.959 29.762 0.046 0.000 1.364 176 H HN 0.279 nan 8.280 nan 0.000 0.490 177 V N 1.272 121.236 119.914 0.084 0.000 2.407 177 V HA -0.261 3.838 4.120 -0.034 0.000 0.248 177 V C 2.810 178.952 176.094 0.079 0.000 1.055 177 V CA 1.499 63.836 62.300 0.062 0.000 1.049 177 V CB -0.486 31.368 31.823 0.052 0.000 0.662 177 V HN 0.363 nan 8.190 nan 0.000 0.455 178 L N -0.681 120.564 121.223 0.037 0.000 2.093 178 L HA -0.127 4.193 4.340 -0.034 0.000 0.208 178 L C 2.414 179.359 176.870 0.126 0.000 1.085 178 L CA 1.009 55.932 54.840 0.138 0.000 0.755 178 L CB -0.654 41.285 42.059 -0.199 0.000 0.904 178 L HN 0.192 nan 8.230 nan 0.000 0.435 179 V N -0.116 119.806 119.914 0.013 0.000 2.283 179 V HA -0.221 3.878 4.120 -0.034 0.000 0.243 179 V C 2.399 178.448 176.094 -0.075 0.000 1.039 179 V CA 1.621 63.913 62.300 -0.012 0.000 1.016 179 V CB -0.460 31.360 31.823 -0.005 0.000 0.650 179 V HN 0.391 nan 8.190 nan 0.000 0.449 180 K N 0.039 120.348 120.400 -0.152 0.000 2.147 180 K HA -0.143 4.156 4.320 -0.034 0.000 0.205 180 K C 1.834 178.314 176.600 -0.201 0.000 1.049 180 K CA 1.161 57.311 56.287 -0.230 0.000 0.936 180 K CB -0.133 32.119 32.500 -0.413 0.000 0.722 180 K HN 0.435 nan 8.250 nan 0.000 0.446 181 E N -0.282 119.811 120.200 -0.177 0.000 2.502 181 E HA -0.014 4.315 4.350 -0.034 0.000 0.194 181 E C 1.038 177.344 176.600 -0.490 0.000 1.062 181 E CA 0.635 56.829 56.400 -0.343 0.000 0.867 181 E CB 0.455 29.919 29.700 -0.393 0.000 0.888 181 E HN 0.516 nan 8.360 nan 0.000 0.510 182 G N 1.092 109.720 108.800 -0.288 0.000 2.148 182 G HA2 -0.311 3.629 3.960 -0.034 0.000 0.254 182 G HA3 -0.311 3.629 3.960 -0.034 0.000 0.254 182 G C 0.651 175.444 174.900 -0.178 0.000 0.981 182 G CA 0.380 45.351 45.100 -0.214 0.000 0.670 182 G HN 0.267 nan 8.290 nan 0.000 0.528 183 F N 1.103 121.060 119.950 0.012 0.000 2.259 183 F HA 0.361 4.866 4.527 -0.038 0.000 0.298 183 F C 2.164 178.028 175.800 0.107 0.000 1.088 183 F CA 1.789 59.828 58.000 0.065 0.000 1.358 183 F CB -0.502 38.550 39.000 0.088 0.000 1.040 183 F HN 1.047 nan 8.300 nan 0.000 0.505 184 G N 0.063 109.008 108.800 0.240 0.000 2.819 184 G HA2 -0.071 3.869 3.960 -0.034 0.000 0.682 184 G HA3 -0.071 3.869 3.960 -0.034 0.000 0.682 184 G C -1.182 173.858 174.900 0.233 0.000 1.481 184 G CA -0.574 44.626 45.100 0.167 0.000 0.904 184 G HN 0.195 nan 8.290 nan 0.000 0.563 185 V N 1.919 121.929 119.914 0.159 0.000 2.398 185 V HA 0.383 4.482 4.120 -0.034 0.000 0.282 185 V C 1.158 177.341 176.094 0.149 0.000 1.014 185 V CA 0.547 62.959 62.300 0.186 0.000 0.838 185 V CB 1.019 32.864 31.823 0.038 0.000 1.018 185 V HN 1.084 nan 8.190 nan 0.000 0.432 186 Q N 3.810 123.714 119.800 0.173 0.000 2.020 186 Q HA -0.009 4.311 4.340 -0.034 0.000 0.198 186 Q C 0.802 176.857 176.000 0.090 0.000 0.974 186 Q CA 1.815 57.684 55.803 0.109 0.000 0.829 186 Q CB 0.426 29.221 28.738 0.096 0.000 0.894 186 Q HN 0.827 nan 8.270 nan 0.000 0.433 187 T N -3.077 111.540 114.554 0.105 0.000 2.894 187 T HA 0.749 5.078 4.350 -0.034 0.000 0.309 187 T C -0.520 174.237 174.700 0.095 0.000 1.208 187 T CA -0.412 61.734 62.100 0.077 0.000 1.016 187 T CB 1.918 70.819 68.868 0.055 0.000 1.192 187 T HN 0.306 nan 8.240 nan 0.000 0.491 188 G N 0.917 109.756 108.800 0.066 0.000 2.742 188 G HA2 0.634 4.573 3.960 -0.034 0.000 0.296 188 G HA3 0.634 4.573 3.960 -0.034 0.000 0.296 188 G C -2.005 172.914 174.900 0.031 0.000 1.436 188 G CA -0.939 44.200 45.100 0.064 0.000 0.928 188 G HN 0.901 nan 8.290 nan 0.000 0.520 189 L N 1.525 122.762 121.223 0.024 0.000 2.409 189 L HA 0.648 4.968 4.340 -0.034 0.000 0.272 189 L C -0.011 176.874 176.870 0.026 0.000 0.980 189 L CA -0.826 54.028 54.840 0.023 0.000 0.826 189 L CB 2.337 44.414 42.059 0.029 0.000 1.268 189 L HN 0.789 nan 8.230 nan 0.000 0.407 190 M N 1.779 121.393 119.600 0.023 0.000 2.508 190 M HA 0.700 5.159 4.480 -0.034 0.000 0.327 190 M C -1.074 175.255 176.300 0.049 0.000 1.160 190 M CA 0.131 55.447 55.300 0.027 0.000 0.980 190 M CB 2.234 34.840 32.600 0.009 0.000 1.693 190 M HN 0.382 nan 8.290 nan 0.000 0.452 191 T N 1.853 116.447 114.554 0.067 0.000 2.841 191 T HA 0.439 4.768 4.350 -0.034 0.000 0.285 191 T C -1.050 173.717 174.700 0.111 0.000 0.991 191 T CA -0.489 61.683 62.100 0.119 0.000 0.966 191 T CB 1.623 70.600 68.868 0.183 0.000 0.962 191 T HN 0.790 nan 8.240 nan 0.000 0.438 192 T N 3.890 118.528 114.554 0.140 0.000 2.771 192 T HA 0.606 4.936 4.350 -0.034 0.000 0.281 192 T C -0.248 174.571 174.700 0.198 0.000 0.982 192 T CA -0.671 61.530 62.100 0.169 0.000 0.978 192 T CB 0.032 69.049 68.868 0.248 0.000 0.930 192 T HN 0.464 nan 8.240 nan 0.000 0.447 193 I N 6.209 126.851 120.570 0.120 0.000 2.287 193 I HA 0.268 4.418 4.170 -0.034 0.000 0.290 193 I C 0.254 176.417 176.117 0.077 0.000 1.069 193 I CA -0.698 60.671 61.300 0.114 0.000 1.237 193 I CB 0.246 38.260 38.000 0.022 0.000 1.418 193 I HN 0.510 nan 8.210 nan 0.000 0.481 194 H N 5.245 124.335 119.070 0.035 0.000 2.459 194 H HA 0.383 4.920 4.556 -0.032 0.000 0.332 194 H C -0.175 175.137 175.328 -0.026 0.000 1.094 194 H CA -0.254 55.783 56.048 -0.018 0.000 1.224 194 H CB 1.816 31.597 29.762 0.031 0.000 1.449 194 H HN 0.456 nan 8.280 nan 0.000 0.484 195 S N 3.297 119.006 115.700 0.015 0.000 2.572 195 S HA -0.019 4.431 4.470 -0.034 0.000 0.267 195 S C -0.399 174.268 174.600 0.112 0.000 1.361 195 S CA -0.206 57.953 58.200 -0.069 0.000 1.009 195 S CB -0.009 63.066 63.200 -0.208 0.000 0.888 195 S HN 0.483 nan 8.310 nan 0.000 0.553 196 Y N 0.205 120.583 120.300 0.129 0.000 2.326 196 Y HA 0.552 5.083 4.550 -0.032 0.000 0.333 196 Y C 0.829 176.787 175.900 0.098 0.000 1.240 196 Y CA -1.000 57.158 58.100 0.098 0.000 1.365 196 Y CB -0.454 38.043 38.460 0.062 0.000 1.289 196 Y HN 0.607 nan 8.280 nan 0.000 0.548 197 T N -1.878 112.859 114.554 0.305 0.000 2.807 197 T HA 0.683 5.013 4.350 -0.034 0.000 0.277 197 T C 0.990 175.793 174.700 0.172 0.000 1.006 197 T CA -0.586 61.640 62.100 0.210 0.000 1.006 197 T CB 1.211 70.152 68.868 0.121 0.000 1.274 197 T HN 0.857 nan 8.240 nan 0.000 0.569 198 A N 0.378 123.269 122.820 0.119 0.000 2.119 198 A HA 0.088 4.388 4.320 -0.034 0.000 0.217 198 A C 2.244 179.858 177.584 0.050 0.000 1.153 198 A CA 1.643 53.729 52.037 0.082 0.000 0.692 198 A CB -1.500 17.544 19.000 0.073 0.000 0.799 198 A HN 1.067 nan 8.150 nan 0.000 0.458 199 T N -2.543 112.035 114.554 0.040 0.000 3.148 199 T HA 0.115 4.445 4.350 -0.034 0.000 0.253 199 T C 0.779 175.490 174.700 0.018 0.000 1.134 199 T CA 0.133 62.246 62.100 0.021 0.000 1.051 199 T CB -0.162 68.711 68.868 0.008 0.000 0.959 199 T HN 0.540 nan 8.240 nan 0.000 0.525 200 Q N 0.703 120.518 119.800 0.026 0.000 2.199 200 Q HA 0.457 4.777 4.340 -0.034 0.000 0.232 200 Q C -0.492 175.495 176.000 -0.022 0.000 0.969 200 Q CA -0.828 54.980 55.803 0.009 0.000 0.925 200 Q CB 0.845 29.602 28.738 0.032 0.000 1.198 200 Q HN 0.129 nan 8.270 nan 0.000 0.494 201 K N 0.728 121.102 120.400 -0.043 0.000 2.259 201 K HA 0.238 4.537 4.320 -0.034 0.000 0.252 201 K C 0.692 177.235 176.600 -0.095 0.000 0.936 201 K CA -0.284 55.970 56.287 -0.054 0.000 0.810 201 K CB 1.646 34.126 32.500 -0.033 0.000 1.143 201 K HN 0.751 nan 8.250 nan 0.000 0.427 202 T N -1.892 112.606 114.554 -0.093 0.000 2.732 202 T HA -0.050 4.280 4.350 -0.034 0.000 0.261 202 T C 1.376 176.030 174.700 -0.077 0.000 1.040 202 T CA 0.912 62.944 62.100 -0.112 0.000 1.145 202 T CB -0.412 68.404 68.868 -0.087 0.000 0.866 202 T HN 0.428 nan 8.240 nan 0.000 0.427 203 V N -0.701 119.182 119.914 -0.052 0.000 3.193 203 V HA 0.539 4.638 4.120 -0.034 0.000 0.320 203 V C -0.816 175.259 176.094 -0.032 0.000 1.112 203 V CA -1.476 60.802 62.300 -0.037 0.000 1.026 203 V CB 0.931 32.736 31.823 -0.030 0.000 1.128 203 V HN 0.030 nan 8.190 nan 0.000 0.452 204 D N 1.833 122.217 120.400 -0.026 0.000 2.389 204 D HA 0.435 5.055 4.640 -0.034 0.000 0.263 204 D C 0.467 176.747 176.300 -0.032 0.000 1.255 204 D CA 1.195 55.180 54.000 -0.026 0.000 0.914 204 D CB 0.897 41.682 40.800 -0.025 0.000 1.116 204 D HN 0.978 nan 8.370 nan 0.000 0.502 205 G N 0.864 109.645 108.800 -0.032 0.000 3.008 205 G HA2 0.517 4.457 3.960 -0.034 0.000 0.181 205 G HA3 0.517 4.457 3.960 -0.034 0.000 0.181 205 G C -0.744 174.129 174.900 -0.045 0.000 1.309 205 G CA -0.441 44.639 45.100 -0.034 0.000 1.009 205 G HN 0.314 nan 8.290 nan 0.000 0.584 206 V N 0.686 120.576 119.914 -0.040 0.000 2.384 206 V HA 0.589 4.688 4.120 -0.034 0.000 0.287 206 V C 0.110 176.189 176.094 -0.025 0.000 1.020 206 V CA -0.263 62.008 62.300 -0.048 0.000 0.850 206 V CB 1.133 32.931 31.823 -0.041 0.000 0.987 206 V HN 0.750 nan 8.190 nan 0.000 0.436 207 S N 3.801 119.490 115.700 -0.019 0.000 2.512 207 S HA 0.102 4.552 4.470 -0.034 0.000 0.161 207 S C 0.861 175.513 174.600 0.086 0.000 1.383 207 S CA 0.363 58.582 58.200 0.030 0.000 1.248 207 S CB 0.947 64.169 63.200 0.038 0.000 1.488 207 S HN 0.712 nan 8.310 nan 0.000 0.382 208 V N 3.504 123.461 119.914 0.072 0.000 2.295 208 V HA -0.331 3.768 4.120 -0.034 0.000 0.261 208 V C 2.037 178.300 176.094 0.281 0.000 1.097 208 V CA 2.896 65.281 62.300 0.141 0.000 1.100 208 V CB -0.472 31.403 31.823 0.087 0.000 0.737 208 V HN 0.880 nan 8.190 nan 0.000 0.458 209 K N -0.339 120.169 120.400 0.180 0.000 2.417 209 K HA 0.180 4.479 4.320 -0.034 0.000 0.196 209 K C 0.053 176.713 176.600 0.101 0.000 1.023 209 K CA 0.743 57.103 56.287 0.123 0.000 1.122 209 K CB 0.198 32.734 32.500 0.060 0.000 0.850 209 K HN 0.583 nan 8.250 nan 0.000 0.521 210 D N -0.260 120.253 120.400 0.188 0.000 2.752 210 D HA 0.068 4.687 4.640 -0.034 0.000 0.242 210 D C 0.051 176.505 176.300 0.256 0.000 1.295 210 D CA -0.535 53.544 54.000 0.132 0.000 0.846 210 D CB -0.102 40.734 40.800 0.060 0.000 1.454 210 D HN -0.075 nan 8.370 nan 0.000 0.535 211 W N 2.056 123.348 121.300 -0.013 0.000 2.318 211 W HA -0.110 4.530 4.660 -0.035 0.000 0.313 211 W C 2.078 178.592 176.519 -0.008 0.000 1.221 211 W CA 0.812 58.152 57.345 -0.009 0.000 1.266 211 W CB -0.684 28.773 29.460 -0.006 0.000 1.150 211 W HN 0.382 nan 8.180 nan 0.000 0.496 212 R N -0.663 119.968 120.500 0.219 0.000 2.105 212 R HA -0.097 4.223 4.340 -0.034 0.000 0.239 212 R C 2.445 178.797 176.300 0.088 0.000 1.135 212 R CA 1.505 57.679 56.100 0.124 0.000 0.967 212 R CB -1.343 28.998 30.300 0.069 0.000 0.861 212 R HN 0.287 nan 8.270 nan 0.000 0.442 213 G N 0.319 109.167 108.800 0.079 0.000 2.470 213 G HA2 -0.181 3.758 3.960 -0.034 0.000 0.220 213 G HA3 -0.181 3.758 3.960 -0.034 0.000 0.220 213 G C 1.377 176.305 174.900 0.046 0.000 1.121 213 G CA 0.734 45.865 45.100 0.052 0.000 0.766 213 G HN 0.462 nan 8.290 nan 0.000 0.553 214 G N 0.102 108.936 108.800 0.056 0.000 2.572 214 G HA2 0.025 3.964 3.960 -0.034 0.000 0.216 214 G HA3 0.025 3.964 3.960 -0.034 0.000 0.216 214 G C 1.022 175.928 174.900 0.011 0.000 1.133 214 G CA -0.386 44.729 45.100 0.025 0.000 0.791 214 G HN 0.202 nan 8.290 nan 0.000 0.538 215 R N 0.506 121.022 120.500 0.026 0.000 2.679 215 R HA 0.382 4.702 4.340 -0.034 0.000 0.269 215 R C 0.447 176.751 176.300 0.008 0.000 1.076 215 R CA -0.217 55.893 56.100 0.018 0.000 1.160 215 R CB 0.060 30.381 30.300 0.036 0.000 1.054 215 R HN 0.076 nan 8.270 nan 0.000 0.507 216 A N 1.553 124.372 122.820 -0.001 0.000 2.540 216 A HA 0.182 4.481 4.320 -0.034 0.000 0.264 216 A C 1.376 178.954 177.584 -0.010 0.000 1.080 216 A CA 0.736 52.763 52.037 -0.016 0.000 0.776 216 A CB -0.166 18.826 19.000 -0.015 0.000 1.011 216 A HN 0.830 nan 8.150 nan 0.000 0.514 217 A N 3.188 125.983 122.820 -0.041 0.000 1.898 217 A HA 0.209 4.508 4.320 -0.034 0.000 0.216 217 A C 2.013 179.588 177.584 -0.015 0.000 1.181 217 A CA 1.778 53.793 52.037 -0.036 0.000 0.620 217 A CB -0.350 18.561 19.000 -0.149 0.000 0.819 217 A HN 1.734 nan 8.150 nan 0.000 0.442 218 A N -0.464 122.304 122.820 -0.085 0.000 2.379 218 A HA 0.427 4.726 4.320 -0.034 0.000 0.236 218 A C 1.229 178.849 177.584 0.059 0.000 1.272 218 A CA 0.803 52.851 52.037 0.019 0.000 0.886 218 A CB -0.383 18.593 19.000 -0.040 0.000 0.962 218 A HN 1.129 nan 8.150 nan 0.000 0.504 219 V N -4.000 115.939 119.914 0.042 0.000 3.252 219 V HA 0.399 4.498 4.120 -0.034 0.000 0.320 219 V C -0.465 175.661 176.094 0.053 0.000 1.459 219 V CA -0.606 61.721 62.300 0.045 0.000 1.095 219 V CB -0.597 31.242 31.823 0.027 0.000 0.997 219 V HN 0.315 nan 8.190 nan 0.000 0.469 220 N N 0.593 119.334 118.700 0.069 0.000 2.262 220 N HA 0.598 5.318 4.740 -0.034 0.000 0.295 220 N C -1.227 174.346 175.510 0.105 0.000 1.161 220 N CA -0.483 52.614 53.050 0.077 0.000 0.767 220 N CB 2.928 41.457 38.487 0.070 0.000 1.499 220 N HN 0.156 nan 8.380 nan 0.000 0.476 221 I N 2.116 122.750 120.570 0.107 0.000 2.322 221 I HA 0.259 4.409 4.170 -0.034 0.000 0.292 221 I C -0.034 176.191 176.117 0.181 0.000 1.060 221 I CA 0.071 61.459 61.300 0.146 0.000 1.309 221 I CB 0.223 38.295 38.000 0.120 0.000 1.415 221 I HN 0.245 nan 8.210 nan 0.000 0.492 222 I N 9.223 129.905 120.570 0.186 0.000 2.382 222 I HA 0.325 4.475 4.170 -0.034 0.000 0.285 222 I C -2.304 173.868 176.117 0.091 0.000 1.007 222 I CA -2.148 59.231 61.300 0.133 0.000 1.142 222 I CB 1.445 39.499 38.000 0.091 0.000 1.289 222 I HN 0.263 nan 8.210 nan 0.000 0.453 223 P HA 0.106 nan 4.420 nan 0.000 0.268 223 P C -0.595 176.585 177.300 -0.200 0.000 1.205 223 P CA -0.046 62.893 63.100 -0.269 0.000 0.771 223 P CB 0.979 32.526 31.700 -0.256 0.000 0.858 224 S N 0.832 116.372 115.700 -0.268 0.000 2.541 224 S HA 0.570 5.020 4.470 -0.034 0.000 0.271 224 S C -0.663 173.831 174.600 -0.177 0.000 1.133 224 S CA -0.562 57.537 58.200 -0.169 0.000 0.876 224 S CB 0.719 63.850 63.200 -0.115 0.000 1.105 224 S HN 0.509 nan 8.310 nan 0.000 0.470 225 T N 0.956 115.435 114.554 -0.126 0.000 2.860 225 T HA 0.589 4.919 4.350 -0.034 0.000 0.299 225 T C 0.175 174.826 174.700 -0.081 0.000 1.045 225 T CA -0.369 61.671 62.100 -0.101 0.000 1.071 225 T CB 1.217 70.038 68.868 -0.079 0.000 0.985 225 T HN 0.640 nan 8.240 nan 0.000 0.537 226 T N -0.585 113.931 114.554 -0.063 0.000 2.894 226 T HA 0.600 4.929 4.350 -0.034 0.000 0.309 226 T C 0.817 175.497 174.700 -0.033 0.000 1.208 226 T CA -0.170 61.902 62.100 -0.046 0.000 1.016 226 T CB 1.310 70.157 68.868 -0.035 0.000 1.192 226 T HN 0.893 nan 8.240 nan 0.000 0.491 227 G N 0.891 109.674 108.800 -0.027 0.000 3.233 227 G HA2 0.438 4.377 3.960 -0.034 0.000 0.234 227 G HA3 0.438 4.377 3.960 -0.034 0.000 0.234 227 G C 1.366 176.255 174.900 -0.017 0.000 1.137 227 G CA 0.565 45.652 45.100 -0.021 0.000 0.763 227 G HN 0.940 nan 8.290 nan 0.000 0.549 228 A N 0.811 123.622 122.820 -0.016 0.000 1.969 228 A HA 0.341 4.640 4.320 -0.034 0.000 0.218 228 A C 2.597 180.167 177.584 -0.023 0.000 1.169 228 A CA 1.985 54.012 52.037 -0.017 0.000 0.635 228 A CB -0.261 18.734 19.000 -0.010 0.000 0.810 228 A HN 0.574 nan 8.150 nan 0.000 0.445 229 A N -0.158 122.650 122.820 -0.019 0.000 1.935 229 A HA 0.014 4.313 4.320 -0.034 0.000 0.214 229 A C 2.045 179.619 177.584 -0.017 0.000 1.178 229 A CA 1.260 53.285 52.037 -0.020 0.000 0.640 229 A CB -0.272 18.719 19.000 -0.015 0.000 0.825 229 A HN 0.473 nan 8.150 nan 0.000 0.447 230 K N 0.170 120.562 120.400 -0.014 0.000 2.097 230 K HA -0.068 4.231 4.320 -0.034 0.000 0.206 230 K C 2.195 178.788 176.600 -0.012 0.000 1.049 230 K CA 1.112 57.392 56.287 -0.011 0.000 0.933 230 K CB -0.322 32.172 32.500 -0.011 0.000 0.717 230 K HN 0.414 nan 8.250 nan 0.000 0.442 231 A N 1.275 124.086 122.820 -0.014 0.000 1.972 231 A HA -0.109 4.190 4.320 -0.034 0.000 0.219 231 A C 2.338 179.911 177.584 -0.018 0.000 1.169 231 A CA 1.204 53.232 52.037 -0.015 0.000 0.635 231 A CB -0.609 18.383 19.000 -0.013 0.000 0.810 231 A HN 0.074 nan 8.150 nan 0.000 0.446 232 V N -0.094 119.806 119.914 -0.022 0.000 2.568 232 V HA -0.209 3.891 4.120 -0.034 0.000 0.253 232 V C 2.623 178.707 176.094 -0.017 0.000 1.072 232 V CA 1.822 64.107 62.300 -0.025 0.000 1.084 232 V CB -1.183 30.621 31.823 -0.032 0.000 0.676 232 V HN 0.637 nan 8.190 nan 0.000 0.469 233 G N -1.363 107.430 108.800 -0.012 0.000 2.598 233 G HA2 -0.151 3.788 3.960 -0.034 0.000 0.215 233 G HA3 -0.151 3.788 3.960 -0.034 0.000 0.215 233 G C 1.495 176.391 174.900 -0.006 0.000 1.131 233 G CA 0.399 45.496 45.100 -0.006 0.000 0.785 233 G HN 0.465 nan 8.290 nan 0.000 0.539 234 M N -0.591 119.003 119.600 -0.010 0.000 2.486 234 M HA 0.181 4.640 4.480 -0.034 0.000 0.264 234 M C 2.200 178.490 176.300 -0.016 0.000 1.125 234 M CA 0.378 55.671 55.300 -0.011 0.000 1.144 234 M CB 0.642 33.235 32.600 -0.013 0.000 1.353 234 M HN 0.080 nan 8.290 nan 0.000 0.466 235 V N -0.097 119.805 119.914 -0.020 0.000 3.125 235 V HA 0.121 4.221 4.120 -0.034 0.000 0.249 235 V C 0.879 176.961 176.094 -0.020 0.000 1.113 235 V CA 0.925 63.207 62.300 -0.029 0.000 1.106 235 V CB 0.499 32.296 31.823 -0.043 0.000 0.768 235 V HN 0.269 nan 8.190 nan 0.000 0.468 236 I N 1.363 121.929 120.570 -0.006 0.000 2.750 236 I HA 0.233 4.383 4.170 -0.034 0.000 0.279 236 I C -1.886 174.238 176.117 0.012 0.000 1.206 236 I CA -1.393 59.917 61.300 0.016 0.000 1.101 236 I CB 1.581 39.599 38.000 0.030 0.000 1.431 236 I HN 0.141 nan 8.210 nan 0.000 0.551 237 P HA -0.173 nan 4.420 nan 0.000 0.218 237 P C 1.492 178.798 177.300 0.010 0.000 1.146 237 P CA 1.261 64.366 63.100 0.008 0.000 0.813 237 P CB 0.085 31.789 31.700 0.007 0.000 0.778 238 S N -1.811 113.897 115.700 0.013 0.000 2.507 238 S HA -0.084 4.365 4.470 -0.034 0.000 0.235 238 S C 1.594 176.202 174.600 0.015 0.000 0.988 238 S CA 1.429 59.637 58.200 0.014 0.000 0.944 238 S CB -1.576 61.633 63.200 0.014 0.000 0.762 238 S HN 0.341 nan 8.310 nan 0.000 0.526 239 T N -1.854 112.707 114.554 0.012 0.000 3.069 239 T HA 0.211 4.541 4.350 -0.034 0.000 0.252 239 T C 0.427 175.132 174.700 0.008 0.000 1.053 239 T CA -0.469 61.637 62.100 0.010 0.000 0.964 239 T CB -0.374 68.495 68.868 0.002 0.000 1.005 239 T HN 0.386 nan 8.240 nan 0.000 0.532 240 Q N 0.997 120.802 119.800 0.007 0.000 2.308 240 Q HA 0.310 4.630 4.340 -0.034 0.000 0.313 240 Q C 1.473 177.477 176.000 0.007 0.000 1.075 240 Q CA 1.306 57.112 55.803 0.005 0.000 0.995 240 Q CB -0.380 28.361 28.738 0.005 0.000 1.107 240 Q HN 0.683 nan 8.270 nan 0.000 0.380 241 G N 3.768 112.571 108.800 0.005 0.000 2.220 241 G HA2 -0.351 3.589 3.960 -0.034 0.000 0.269 241 G HA3 -0.351 3.589 3.960 -0.034 0.000 0.269 241 G C 0.544 175.451 174.900 0.011 0.000 0.977 241 G CA 0.801 45.905 45.100 0.007 0.000 0.634 241 G HN 0.689 nan 8.290 nan 0.000 0.539 242 K N -1.125 119.283 120.400 0.014 0.000 2.358 242 K HA 0.488 4.787 4.320 -0.034 0.000 0.197 242 K C -0.041 176.572 176.600 0.021 0.000 1.025 242 K CA -0.042 56.258 56.287 0.022 0.000 1.104 242 K CB 0.700 33.218 32.500 0.030 0.000 0.855 242 K HN 0.243 nan 8.250 nan 0.000 0.531 243 L N -0.007 121.223 121.223 0.012 0.000 2.386 243 L HA 0.497 4.816 4.340 -0.034 0.000 0.271 243 L C -0.257 176.615 176.870 0.002 0.000 0.993 243 L CA -0.218 54.626 54.840 0.007 0.000 0.819 243 L CB 2.020 44.077 42.059 -0.003 0.000 1.294 243 L HN -0.153 nan 8.230 nan 0.000 0.414 244 T N 0.600 115.156 114.554 0.003 0.000 2.711 244 T HA 0.898 5.228 4.350 -0.034 0.000 0.302 244 T C -0.824 173.876 174.700 -0.000 0.000 1.373 244 T CA 0.089 62.188 62.100 -0.002 0.000 1.000 244 T CB 1.837 70.702 68.868 -0.004 0.000 1.483 244 T HN 0.909 nan 8.240 nan 0.000 0.499 245 G N 0.519 109.315 108.800 -0.007 0.000 2.490 245 G HA2 0.634 4.573 3.960 -0.034 0.000 0.308 245 G HA3 0.634 4.573 3.960 -0.034 0.000 0.308 245 G C -1.528 173.356 174.900 -0.026 0.000 1.286 245 G CA -0.184 44.913 45.100 -0.003 0.000 0.825 245 G HN 1.010 nan 8.290 nan 0.000 0.479 246 M N -1.458 118.121 119.600 -0.035 0.000 2.843 246 M HA 0.865 5.324 4.480 -0.034 0.000 0.273 246 M C -0.992 175.252 176.300 -0.092 0.000 1.286 246 M CA -0.905 54.333 55.300 -0.104 0.000 0.807 246 M CB 1.870 34.358 32.600 -0.187 0.000 1.684 246 M HN 0.916 nan 8.290 nan 0.000 0.458 247 S N -0.196 115.395 115.700 -0.181 0.000 2.568 247 S HA 0.846 5.296 4.470 -0.034 0.000 0.293 247 S C -1.958 172.471 174.600 -0.284 0.000 1.089 247 S CA -0.549 57.589 58.200 -0.104 0.000 0.945 247 S CB 1.232 64.403 63.200 -0.047 0.000 1.077 247 S HN 0.543 nan 8.310 nan 0.000 0.485 248 F N 2.717 122.697 119.950 0.050 0.000 2.434 248 F HA 0.495 5.001 4.527 -0.035 0.000 0.355 248 F C 0.344 176.184 175.800 0.067 0.000 1.115 248 F CA -0.735 57.293 58.000 0.047 0.000 1.010 248 F CB 1.481 40.504 39.000 0.038 0.000 1.234 248 F HN 0.422 nan 8.300 nan 0.000 0.439 249 R N 2.612 123.229 120.500 0.195 0.000 2.267 249 R HA 0.569 4.889 4.340 -0.034 0.000 0.319 249 R C -0.522 175.893 176.300 0.192 0.000 1.067 249 R CA -0.532 55.672 56.100 0.174 0.000 0.936 249 R CB 0.872 31.245 30.300 0.123 0.000 1.006 249 R HN 0.482 nan 8.270 nan 0.000 0.452 250 V N 0.591 120.610 119.914 0.175 0.000 2.919 250 V HA 0.582 4.682 4.120 -0.034 0.000 0.316 250 V C -2.457 173.736 176.094 0.165 0.000 1.077 250 V CA -3.073 59.316 62.300 0.149 0.000 0.977 250 V CB 2.210 34.094 31.823 0.101 0.000 1.039 250 V HN 0.533 nan 8.190 nan 0.000 0.441 251 P HA 0.195 nan 4.420 nan 0.000 0.232 251 P C -0.233 177.118 177.300 0.085 0.000 1.738 251 P CA 0.471 63.739 63.100 0.279 0.000 0.948 251 P CB -0.743 31.085 31.700 0.213 0.000 1.943 252 T N -3.209 111.235 114.554 -0.184 0.000 2.908 252 T HA 0.439 4.769 4.350 -0.034 0.000 0.290 252 T C -2.164 172.164 174.700 -0.620 0.000 1.034 252 T CA -2.562 59.390 62.100 -0.248 0.000 1.010 252 T CB 2.042 70.838 68.868 -0.120 0.000 1.068 252 T HN -0.214 nan 8.240 nan 0.000 0.481 253 P HA 0.148 nan 4.420 nan 0.000 0.219 253 P C -0.033 177.088 177.300 -0.298 0.000 1.150 253 P CA 1.109 63.981 63.100 -0.380 0.000 0.814 253 P CB 0.044 31.660 31.700 -0.141 0.000 0.787 254 D N -2.954 117.307 120.400 -0.231 0.000 2.742 254 D HA 0.343 4.962 4.640 -0.034 0.000 0.262 254 D C -1.703 174.516 176.300 -0.136 0.000 1.240 254 D CA -0.444 53.463 54.000 -0.155 0.000 0.752 254 D CB 1.130 41.855 40.800 -0.126 0.000 1.290 254 D HN -0.235 nan 8.370 nan 0.000 0.420 255 V N 0.531 120.360 119.914 -0.142 0.000 3.207 255 V HA 0.091 4.190 4.120 -0.034 0.000 0.463 255 V C -0.540 175.423 176.094 -0.219 0.000 0.682 255 V CA 0.207 62.432 62.300 -0.125 0.000 2.002 255 V CB -0.823 31.009 31.823 0.013 0.000 2.468 255 V HN 0.668 nan 8.190 nan 0.000 0.496 256 S N 2.498 117.911 115.700 -0.479 0.000 2.709 256 S HA 0.931 5.381 4.470 -0.034 0.000 0.302 256 S C -0.595 173.767 174.600 -0.396 0.000 1.127 256 S CA -0.289 57.541 58.200 -0.617 0.000 0.905 256 S CB 2.578 65.034 63.200 -1.241 0.000 1.151 256 S HN 1.582 nan 8.310 nan 0.000 0.510 257 V N 1.313 121.066 119.914 -0.267 0.000 2.841 257 V HA 0.667 4.766 4.120 -0.034 0.000 0.310 257 V C -1.396 174.660 176.094 -0.064 0.000 1.090 257 V CA -0.489 61.620 62.300 -0.319 0.000 0.930 257 V CB 1.978 33.184 31.823 -1.029 0.000 1.014 257 V HN 0.663 nan 8.190 nan 0.000 0.425 258 V N 4.936 124.835 119.914 -0.025 0.000 2.427 258 V HA 0.490 4.589 4.120 -0.034 0.000 0.286 258 V C -0.565 175.479 176.094 -0.083 0.000 1.034 258 V CA -0.275 62.021 62.300 -0.007 0.000 0.893 258 V CB 1.736 33.548 31.823 -0.019 0.000 0.982 258 V HN 0.948 nan 8.190 nan 0.000 0.452 259 D N 4.849 125.225 120.400 -0.040 0.000 2.462 259 D HA 0.311 4.930 4.640 -0.034 0.000 0.249 259 D C -0.919 175.388 176.300 0.012 0.000 1.117 259 D CA -0.370 53.612 54.000 -0.031 0.000 0.900 259 D CB 1.236 42.019 40.800 -0.028 0.000 1.039 259 D HN 0.343 nan 8.370 nan 0.000 0.516 260 L N 3.137 124.372 121.223 0.021 0.000 2.272 260 L HA 0.598 4.917 4.340 -0.034 0.000 0.289 260 L C -0.749 176.173 176.870 0.087 0.000 1.032 260 L CA 0.014 54.877 54.840 0.040 0.000 0.810 260 L CB 1.681 43.747 42.059 0.013 0.000 1.205 260 L HN 0.162 nan 8.230 nan 0.000 0.422 261 T N 6.165 120.750 114.554 0.052 0.000 2.807 261 T HA 0.740 5.070 4.350 -0.034 0.000 0.279 261 T C -0.866 173.819 174.700 -0.025 0.000 0.993 261 T CA -0.153 61.921 62.100 -0.044 0.000 0.970 261 T CB 0.903 69.678 68.868 -0.154 0.000 0.950 261 T HN 0.509 nan 8.240 nan 0.000 0.441 262 F N -0.649 119.091 119.950 -0.349 0.000 2.693 262 F HA 0.701 5.207 4.527 -0.034 0.000 0.309 262 F C -0.813 174.824 175.800 -0.272 0.000 1.129 262 F CA -1.221 56.634 58.000 -0.241 0.000 0.948 262 F CB 0.825 39.772 39.000 -0.089 0.000 1.315 262 F HN 0.490 nan 8.300 nan 0.000 0.447 263 T N 1.190 115.656 114.554 -0.147 0.000 2.758 263 T HA 0.815 5.144 4.350 -0.034 0.000 0.285 263 T C 0.034 174.782 174.700 0.079 0.000 0.981 263 T CA -0.286 61.694 62.100 -0.200 0.000 0.965 263 T CB 1.028 69.862 68.868 -0.055 0.000 0.927 263 T HN 1.109 nan 8.240 nan 0.000 0.448 264 A N 2.502 125.332 122.820 0.017 0.000 2.366 264 A HA 0.687 4.987 4.320 -0.034 0.000 0.249 264 A C 1.627 179.338 177.584 0.213 0.000 1.084 264 A CA -0.211 52.020 52.037 0.324 0.000 0.794 264 A CB -0.242 18.986 19.000 0.381 0.000 1.034 264 A HN 1.258 nan 8.150 nan 0.000 0.491 265 A N 0.932 123.885 122.820 0.222 0.000 2.072 265 A HA 0.299 4.599 4.320 -0.034 0.000 0.216 265 A C 1.115 178.770 177.584 0.118 0.000 1.156 265 A CA 1.433 53.556 52.037 0.143 0.000 0.701 265 A CB -0.175 18.902 19.000 0.130 0.000 0.816 265 A HN 0.965 nan 8.150 nan 0.000 0.458 266 R N -1.144 119.445 120.500 0.147 0.000 2.831 266 R HA 0.585 4.904 4.340 -0.034 0.000 0.266 266 R C -1.940 174.454 176.300 0.157 0.000 1.051 266 R CA -0.907 55.266 56.100 0.121 0.000 0.943 266 R CB -0.073 30.284 30.300 0.096 0.000 1.228 266 R HN -0.131 nan 8.270 nan 0.000 0.467 267 D N 0.754 121.231 120.400 0.129 0.000 2.390 267 D HA 0.325 4.944 4.640 -0.034 0.000 0.249 267 D C -0.155 176.253 176.300 0.179 0.000 1.144 267 D CA 0.499 54.586 54.000 0.145 0.000 0.880 267 D CB 1.159 42.017 40.800 0.098 0.000 1.182 267 D HN 0.708 nan 8.370 nan 0.000 0.451 268 T N -1.344 113.348 114.554 0.230 0.000 2.584 268 T HA 0.729 5.058 4.350 -0.034 0.000 0.273 268 T C -0.393 174.413 174.700 0.176 0.000 0.978 268 T CA -0.787 61.433 62.100 0.200 0.000 1.159 268 T CB 1.074 70.048 68.868 0.177 0.000 1.556 268 T HN 0.360 nan 8.240 nan 0.000 0.472 269 S N -1.050 114.651 115.700 0.001 0.000 2.625 269 S HA 0.614 5.063 4.470 -0.034 0.000 0.271 269 S C 0.334 174.718 174.600 -0.360 0.000 1.161 269 S CA -0.704 57.495 58.200 -0.002 0.000 0.820 269 S CB 1.421 64.647 63.200 0.042 0.000 1.137 269 S HN 0.678 nan 8.310 nan 0.000 0.470 270 I N 1.143 121.591 120.570 -0.203 0.000 2.500 270 I HA 0.019 4.168 4.170 -0.034 0.000 0.252 270 I C 2.199 178.204 176.117 -0.186 0.000 1.142 270 I CA 1.536 62.644 61.300 -0.320 0.000 1.451 270 I CB -0.633 37.352 38.000 -0.024 0.000 1.093 270 I HN 0.745 nan 8.210 nan 0.000 0.430 271 Q N 0.532 120.285 119.800 -0.078 0.000 2.096 271 Q HA -0.220 4.099 4.340 -0.034 0.000 0.204 271 Q C 2.163 178.136 176.000 -0.046 0.000 0.982 271 Q CA 2.077 57.860 55.803 -0.034 0.000 0.850 271 Q CB -0.343 28.396 28.738 0.002 0.000 0.901 271 Q HN 0.560 nan 8.270 nan 0.000 0.422 272 E N -0.216 119.955 120.200 -0.049 0.000 2.106 272 E HA -0.117 4.212 4.350 -0.034 0.000 0.192 272 E C 1.884 178.486 176.600 0.002 0.000 0.984 272 E CA 0.717 57.138 56.400 0.035 0.000 0.806 272 E CB -0.069 29.721 29.700 0.150 0.000 0.750 272 E HN 0.342 nan 8.360 nan 0.000 0.458 273 I N 1.131 121.504 120.570 -0.327 0.000 2.179 273 I HA -0.277 3.873 4.170 -0.034 0.000 0.242 273 I C 2.295 178.212 176.117 -0.333 0.000 1.088 273 I CA 1.485 62.404 61.300 -0.635 0.000 1.357 273 I CB -0.193 37.308 38.000 -0.832 0.000 1.051 273 I HN 0.083 nan 8.210 nan 0.000 0.409 274 D N 0.853 121.124 120.400 -0.214 0.000 2.104 274 D HA -0.217 4.402 4.640 -0.034 0.000 0.194 274 D C 2.166 178.403 176.300 -0.105 0.000 0.994 274 D CA 1.624 55.568 54.000 -0.093 0.000 0.830 274 D CB 0.036 40.873 40.800 0.062 0.000 0.959 274 D HN 0.317 nan 8.370 nan 0.000 0.452 275 A N 0.286 123.067 122.820 -0.065 0.000 1.933 275 A HA 0.033 4.332 4.320 -0.034 0.000 0.218 275 A C 2.353 179.902 177.584 -0.058 0.000 1.175 275 A CA 2.111 54.116 52.037 -0.054 0.000 0.628 275 A CB -1.025 17.971 19.000 -0.006 0.000 0.814 275 A HN 0.358 nan 8.150 nan 0.000 0.444 276 A N -0.412 122.404 122.820 -0.006 0.000 1.898 276 A HA 0.044 4.343 4.320 -0.034 0.000 0.216 276 A C 2.157 179.699 177.584 -0.070 0.000 1.181 276 A CA 1.342 53.408 52.037 0.048 0.000 0.620 276 A CB -0.548 18.632 19.000 0.299 0.000 0.819 276 A HN 0.450 nan 8.150 nan 0.000 0.442 277 L N -0.715 120.382 121.223 -0.210 0.000 2.046 277 L HA -0.211 4.109 4.340 -0.034 0.000 0.208 277 L C 2.602 179.325 176.870 -0.244 0.000 1.077 277 L CA 1.786 56.431 54.840 -0.327 0.000 0.747 277 L CB -0.368 41.217 42.059 -0.789 0.000 0.896 277 L HN 0.328 nan 8.230 nan 0.000 0.432 278 K N -0.566 119.661 120.400 -0.288 0.000 2.026 278 K HA -0.194 4.106 4.320 -0.034 0.000 0.208 278 K C 2.297 178.791 176.600 -0.177 0.000 1.048 278 K CA 1.199 57.225 56.287 -0.435 0.000 0.929 278 K CB -0.161 31.943 32.500 -0.659 0.000 0.713 278 K HN 0.140 nan 8.250 nan 0.000 0.439 279 R N 0.599 121.024 120.500 -0.124 0.000 2.073 279 R HA -0.111 4.209 4.340 -0.034 0.000 0.234 279 R C 2.187 178.424 176.300 -0.104 0.000 1.134 279 R CA 1.515 57.579 56.100 -0.060 0.000 0.952 279 R CB -0.228 30.061 30.300 -0.018 0.000 0.850 279 R HN 0.202 nan 8.270 nan 0.000 0.433 280 A N 0.461 123.157 122.820 -0.206 0.000 1.969 280 A HA -0.155 4.144 4.320 -0.034 0.000 0.218 280 A C 2.146 179.491 177.584 -0.398 0.000 1.169 280 A CA 1.775 53.475 52.037 -0.562 0.000 0.635 280 A CB -0.559 17.988 19.000 -0.754 0.000 0.810 280 A HN 0.610 nan 8.150 nan 0.000 0.445 281 S N 0.139 115.744 115.700 -0.159 0.000 2.382 281 S HA -0.164 4.286 4.470 -0.034 0.000 0.228 281 S C 1.627 176.241 174.600 0.023 0.000 1.027 281 S CA 1.568 59.762 58.200 -0.009 0.000 0.991 281 S CB -0.380 62.943 63.200 0.205 0.000 0.823 281 S HN 0.592 nan 8.310 nan 0.000 0.469 282 K N 1.275 121.696 120.400 0.035 0.000 2.487 282 K HA 0.103 4.402 4.320 -0.034 0.000 0.192 282 K C 1.497 178.106 176.600 0.015 0.000 1.027 282 K CA 0.962 57.279 56.287 0.050 0.000 1.054 282 K CB 0.166 32.713 32.500 0.079 0.000 0.824 282 K HN 0.784 nan 8.250 nan 0.000 0.510 283 T N -2.703 111.828 114.554 -0.039 0.000 2.639 283 T HA -0.050 4.279 4.350 -0.034 0.000 0.156 283 T C 1.548 176.267 174.700 0.032 0.000 0.817 283 T CA -0.287 61.821 62.100 0.014 0.000 0.914 283 T CB -0.776 68.138 68.868 0.076 0.000 2.461 283 T HN 0.153 nan 8.240 nan 0.000 0.367 284 Y N 1.301 121.632 120.300 0.052 0.000 2.497 284 Y HA 0.397 4.935 4.550 -0.020 0.000 0.292 284 Y C 1.803 177.755 175.900 0.086 0.000 1.137 284 Y CA 0.475 58.615 58.100 0.067 0.000 1.285 284 Y CB -0.530 37.964 38.460 0.057 0.000 0.991 284 Y HN 0.098 nan 8.280 nan 0.000 0.556 285 M N 1.056 120.512 119.600 -0.240 0.000 2.405 285 M HA 0.190 4.649 4.480 -0.034 0.000 0.292 285 M C 0.103 176.377 176.300 -0.042 0.000 1.111 285 M CA -0.284 54.963 55.300 -0.089 0.000 0.979 285 M CB -0.286 32.210 32.600 -0.173 0.000 1.426 285 M HN 0.138 nan 8.290 nan 0.000 0.509 286 K N 1.016 121.400 120.400 -0.026 0.000 2.472 286 K HA 0.238 4.538 4.320 -0.034 0.000 0.280 286 K C 1.175 177.776 176.600 0.002 0.000 1.028 286 K CA 1.325 57.612 56.287 -0.001 0.000 1.045 286 K CB 0.228 32.735 32.500 0.013 0.000 0.902 286 K HN 0.512 nan 8.250 nan 0.000 0.478 287 G N 3.820 112.619 108.800 -0.002 0.000 2.234 287 G HA2 -0.213 3.727 3.960 -0.034 0.000 0.235 287 G HA3 -0.213 3.727 3.960 -0.034 0.000 0.235 287 G C 0.550 175.434 174.900 -0.027 0.000 0.997 287 G CA 0.198 45.286 45.100 -0.020 0.000 0.623 287 G HN 0.566 nan 8.290 nan 0.000 0.514 288 I N -0.750 119.811 120.570 -0.015 0.000 3.812 288 I HA 0.425 4.575 4.170 -0.034 0.000 0.292 288 I C 0.634 176.759 176.117 0.013 0.000 1.206 288 I CA 0.455 61.745 61.300 -0.017 0.000 1.370 288 I CB 0.054 38.039 38.000 -0.025 0.000 1.328 288 I HN 0.229 nan 8.210 nan 0.000 0.453 289 L N 1.526 122.763 121.223 0.023 0.000 2.325 289 L HA 0.792 5.112 4.340 -0.034 0.000 0.281 289 L C -0.208 176.721 176.870 0.097 0.000 1.004 289 L CA -0.050 54.824 54.840 0.056 0.000 0.823 289 L CB 1.394 43.467 42.059 0.022 0.000 1.236 289 L HN 0.064 nan 8.230 nan 0.000 0.415 290 G N 3.063 111.954 108.800 0.152 0.000 2.735 290 G HA2 0.650 4.589 3.960 -0.034 0.000 0.301 290 G HA3 0.650 4.589 3.960 -0.034 0.000 0.301 290 G C -1.832 173.255 174.900 0.311 0.000 1.279 290 G CA -0.380 44.822 45.100 0.169 0.000 1.019 290 G HN 0.762 nan 8.290 nan 0.000 0.497 291 Y N -2.398 118.002 120.300 0.167 0.000 2.655 291 Y HA 0.821 5.376 4.550 0.008 0.000 0.336 291 Y C -0.723 175.263 175.900 0.143 0.000 1.154 291 Y CA -1.312 56.915 58.100 0.211 0.000 1.055 291 Y CB 1.690 40.329 38.460 0.299 0.000 1.295 291 Y HN 0.723 nan 8.280 nan 0.000 0.465 292 T N 0.974 115.610 114.554 0.136 0.000 2.912 292 T HA 0.370 4.700 4.350 -0.034 0.000 0.299 292 T C -1.232 173.559 174.700 0.152 0.000 1.052 292 T CA -0.397 61.706 62.100 0.004 0.000 0.996 292 T CB 0.976 69.876 68.868 0.052 0.000 1.070 292 T HN 0.865 nan 8.240 nan 0.000 0.465 293 D N 2.207 122.673 120.400 0.109 0.000 2.538 293 D HA 0.269 4.888 4.640 -0.034 0.000 0.231 293 D C 0.368 176.698 176.300 0.049 0.000 1.229 293 D CA -0.297 53.776 54.000 0.122 0.000 0.828 293 D CB 0.401 41.308 40.800 0.179 0.000 1.035 293 D HN 0.552 nan 8.370 nan 0.000 0.495 294 E N 0.279 120.486 120.200 0.012 0.000 2.284 294 E HA 0.236 4.565 4.350 -0.034 0.000 0.255 294 E C -0.083 176.513 176.600 -0.006 0.000 1.052 294 E CA -0.744 55.645 56.400 -0.018 0.000 0.904 294 E CB 1.008 30.663 29.700 -0.074 0.000 1.217 294 E HN -0.027 nan 8.360 nan 0.000 0.438 295 E N 1.654 121.841 120.200 -0.022 0.000 2.232 295 E HA 0.155 4.484 4.350 -0.034 0.000 0.296 295 E C -0.355 176.221 176.600 -0.039 0.000 1.372 295 E CA 0.001 56.398 56.400 -0.004 0.000 1.527 295 E CB -0.520 29.177 29.700 -0.004 0.000 1.424 295 E HN 0.289 nan 8.360 nan 0.000 0.485 296 L N 0.801 121.987 121.223 -0.061 0.000 2.418 296 L HA 0.376 4.695 4.340 -0.034 0.000 0.265 296 L C 0.708 177.501 176.870 -0.129 0.000 1.143 296 L CA -0.863 53.859 54.840 -0.196 0.000 0.809 296 L CB 0.736 42.527 42.059 -0.447 0.000 1.124 296 L HN -0.004 nan 8.230 nan 0.000 0.456 297 V N -1.810 117.956 119.914 -0.247 0.000 3.113 297 V HA 0.395 4.494 4.120 -0.034 0.000 0.316 297 V C 0.912 176.777 176.094 -0.381 0.000 1.125 297 V CA -0.140 62.048 62.300 -0.188 0.000 1.026 297 V CB 1.515 33.297 31.823 -0.067 0.000 1.080 297 V HN 0.882 nan 8.190 nan 0.000 0.444 298 S N 0.910 116.410 115.700 -0.333 0.000 2.400 298 S HA -0.139 4.311 4.470 -0.034 0.000 0.232 298 S C 1.867 176.409 174.600 -0.097 0.000 1.025 298 S CA 1.453 59.503 58.200 -0.251 0.000 0.993 298 S CB -0.820 62.450 63.200 0.117 0.000 0.808 298 S HN 1.699 nan 8.310 nan 0.000 0.478 299 A N 2.307 125.049 122.820 -0.130 0.000 2.019 299 A HA -0.098 4.202 4.320 -0.034 0.000 0.219 299 A C 1.796 179.253 177.584 -0.210 0.000 1.164 299 A CA 1.529 53.483 52.037 -0.139 0.000 0.644 299 A CB -0.721 18.202 19.000 -0.128 0.000 0.805 299 A HN 0.526 nan 8.150 nan 0.000 0.449 300 D N -0.909 119.278 120.400 -0.356 0.000 2.350 300 D HA -0.070 4.549 4.640 -0.034 0.000 0.216 300 D C 0.685 176.564 176.300 -0.702 0.000 0.968 300 D CA 0.872 54.538 54.000 -0.556 0.000 0.894 300 D CB -0.264 40.098 40.800 -0.729 0.000 0.909 300 D HN 0.602 nan 8.370 nan 0.000 0.520 301 F N 0.285 120.071 119.950 -0.274 0.000 2.695 301 F HA 0.263 4.765 4.527 -0.041 0.000 0.303 301 F C 1.092 176.835 175.800 -0.094 0.000 1.091 301 F CA -0.514 57.380 58.000 -0.175 0.000 1.300 301 F CB -0.046 38.852 39.000 -0.171 0.000 1.071 301 F HN -0.241 nan 8.300 nan 0.000 0.578 302 I N 2.417 122.979 120.570 -0.013 0.000 2.741 302 I HA -0.160 3.989 4.170 -0.034 0.000 0.288 302 I C 0.402 176.484 176.117 -0.060 0.000 1.192 302 I CA 0.609 61.888 61.300 -0.035 0.000 1.426 302 I CB -0.006 37.914 38.000 -0.133 0.000 1.367 302 I HN 0.373 nan 8.210 nan 0.000 0.563 303 N N 2.432 121.095 118.700 -0.062 0.000 2.948 303 N HA -0.188 4.531 4.740 -0.034 0.000 0.239 303 N C 0.049 175.610 175.510 0.087 0.000 0.954 303 N CA 0.743 53.625 53.050 -0.280 0.000 0.941 303 N CB -1.174 37.103 38.487 -0.351 0.000 1.101 303 N HN 0.705 nan 8.380 nan 0.000 0.579 304 D N 1.673 122.166 120.400 0.155 0.000 2.383 304 D HA 0.063 4.682 4.640 -0.034 0.000 0.252 304 D C 0.940 177.377 176.300 0.228 0.000 1.166 304 D CA 0.023 54.122 54.000 0.165 0.000 0.879 304 D CB 0.406 41.323 40.800 0.195 0.000 1.164 304 D HN 0.309 nan 8.370 nan 0.000 0.462 305 N N 3.161 121.910 118.700 0.082 0.000 2.268 305 N HA -0.007 4.712 4.740 -0.034 0.000 0.204 305 N C 0.304 175.780 175.510 -0.057 0.000 1.124 305 N CA -0.400 52.598 53.050 -0.087 0.000 0.838 305 N CB 0.258 38.276 38.487 -0.782 0.000 0.994 305 N HN 0.112 nan 8.380 nan 0.000 0.489 306 R N 0.312 120.831 120.500 0.033 0.000 2.801 306 R HA 0.206 4.526 4.340 -0.034 0.000 0.273 306 R C 1.290 177.634 176.300 0.073 0.000 1.080 306 R CA 0.050 56.174 56.100 0.040 0.000 1.197 306 R CB 0.190 30.537 30.300 0.078 0.000 1.109 306 R HN -0.017 nan 8.270 nan 0.000 0.535 307 S N -1.038 114.692 115.700 0.049 0.000 2.446 307 S HA 0.072 4.521 4.470 -0.034 0.000 0.225 307 S C 0.108 174.748 174.600 0.067 0.000 1.016 307 S CA 0.578 58.810 58.200 0.052 0.000 0.943 307 S CB 0.193 63.389 63.200 -0.005 0.000 0.786 307 S HN 0.493 nan 8.310 nan 0.000 0.508 308 S N 0.210 115.961 115.700 0.084 0.000 2.592 308 S HA 0.570 5.019 4.470 -0.034 0.000 0.275 308 S C -2.013 172.680 174.600 0.153 0.000 1.169 308 S CA -0.641 57.614 58.200 0.092 0.000 0.958 308 S CB 0.510 63.727 63.200 0.029 0.000 1.095 308 S HN 0.058 nan 8.310 nan 0.000 0.471 309 I N 5.453 126.142 120.570 0.199 0.000 2.495 309 I HA 0.301 4.450 4.170 -0.034 0.000 0.277 309 I C -0.564 175.741 176.117 0.314 0.000 1.045 309 I CA -0.495 60.965 61.300 0.267 0.000 1.135 309 I CB 0.881 39.078 38.000 0.329 0.000 1.241 309 I HN 0.695 nan 8.210 nan 0.000 0.469 310 Y N 5.394 125.821 120.300 0.212 0.000 2.544 310 Y HA 0.158 4.680 4.550 -0.045 0.000 0.330 310 Y C 0.395 176.464 175.900 0.282 0.000 1.136 310 Y CA -0.065 58.150 58.100 0.192 0.000 1.417 310 Y CB 0.403 38.945 38.460 0.137 0.000 1.229 310 Y HN 0.549 nan 8.280 nan 0.000 0.532 311 D N 4.630 124.870 120.400 -0.266 0.000 2.411 311 D HA 0.030 4.649 4.640 -0.034 0.000 0.225 311 D C 0.748 176.710 176.300 -0.563 0.000 1.156 311 D CA 0.268 54.178 54.000 -0.150 0.000 0.874 311 D CB 1.355 42.251 40.800 0.160 0.000 1.034 311 D HN 0.770 nan 8.370 nan 0.000 0.502 312 S N 4.097 119.489 115.700 -0.513 0.000 2.371 312 S HA -0.104 4.345 4.470 -0.034 0.000 0.224 312 S C 1.707 176.235 174.600 -0.120 0.000 1.029 312 S CA 0.838 58.778 58.200 -0.432 0.000 0.978 312 S CB 0.112 63.260 63.200 -0.086 0.000 0.833 312 S HN 0.375 nan 8.310 nan 0.000 0.466 313 K N 1.476 121.857 120.400 -0.033 0.000 2.002 313 K HA 0.029 4.329 4.320 -0.034 0.000 0.209 313 K C 2.425 179.040 176.600 0.024 0.000 1.048 313 K CA 1.325 57.623 56.287 0.019 0.000 0.930 313 K CB -1.044 31.481 32.500 0.042 0.000 0.714 313 K HN 0.461 nan 8.250 nan 0.000 0.438 314 A N 0.975 123.812 122.820 0.029 0.000 1.972 314 A HA -0.144 4.156 4.320 -0.034 0.000 0.219 314 A C 2.335 179.935 177.584 0.026 0.000 1.169 314 A CA 2.174 54.234 52.037 0.039 0.000 0.635 314 A CB -0.793 18.238 19.000 0.053 0.000 0.810 314 A HN 0.325 nan 8.150 nan 0.000 0.446 315 T N 0.226 114.784 114.554 0.008 0.000 2.809 315 T HA 0.023 4.352 4.350 -0.034 0.000 0.260 315 T C 1.786 176.542 174.700 0.093 0.000 1.039 315 T CA 1.311 63.462 62.100 0.084 0.000 1.141 315 T CB -0.330 68.655 68.868 0.196 0.000 0.869 315 T HN 0.378 nan 8.240 nan 0.000 0.437 316 L N 0.675 121.942 121.223 0.074 0.000 2.141 316 L HA -0.052 4.267 4.340 -0.034 0.000 0.209 316 L C 2.616 179.525 176.870 0.064 0.000 1.094 316 L CA 1.257 56.140 54.840 0.072 0.000 0.763 316 L CB -0.497 41.598 42.059 0.060 0.000 0.908 316 L HN 0.262 nan 8.230 nan 0.000 0.437 317 Q N -0.470 119.363 119.800 0.055 0.000 2.398 317 Q HA 0.032 4.352 4.340 -0.034 0.000 0.204 317 Q C 0.702 176.732 176.000 0.051 0.000 0.932 317 Q CA 0.407 56.239 55.803 0.048 0.000 0.916 317 Q CB 0.399 29.162 28.738 0.042 0.000 1.024 317 Q HN 0.434 nan 8.270 nan 0.000 0.504 318 N N 0.472 119.208 118.700 0.059 0.000 2.328 318 N HA 0.138 4.857 4.740 -0.034 0.000 0.247 318 N C -0.799 174.759 175.510 0.080 0.000 1.165 318 N CA 0.059 53.144 53.050 0.059 0.000 0.873 318 N CB 0.547 39.063 38.487 0.050 0.000 1.125 318 N HN 0.146 nan 8.380 nan 0.000 0.513 319 N N 0.422 119.178 118.700 0.095 0.000 2.432 319 N HA 0.406 5.125 4.740 -0.034 0.000 0.292 319 N C -0.401 175.167 175.510 0.095 0.000 1.193 319 N CA -0.513 52.612 53.050 0.126 0.000 0.878 319 N CB 2.108 40.710 38.487 0.192 0.000 1.252 319 N HN -0.050 nan 8.380 nan 0.000 0.520 320 L N 2.228 123.499 121.223 0.079 0.000 2.367 320 L HA 0.263 4.583 4.340 -0.034 0.000 0.275 320 L C -1.922 174.978 176.870 0.050 0.000 1.129 320 L CA -1.336 53.525 54.840 0.036 0.000 0.839 320 L CB 0.117 42.167 42.059 -0.015 0.000 1.133 320 L HN 0.297 nan 8.230 nan 0.000 0.453 321 P HA 0.042 nan 4.420 nan 0.000 0.263 321 P C -0.205 177.118 177.300 0.039 0.000 1.195 321 P CA -0.038 63.087 63.100 0.041 0.000 0.762 321 P CB 0.433 32.149 31.700 0.027 0.000 0.799 322 K N -1.068 119.368 120.400 0.059 0.000 3.547 322 K HA -0.238 4.061 4.320 -0.034 0.000 0.309 322 K C 0.474 177.111 176.600 0.061 0.000 1.324 322 K CA 1.109 57.430 56.287 0.057 0.000 0.988 322 K CB -1.444 31.074 32.500 0.030 0.000 1.261 322 K HN 0.491 nan 8.250 nan 0.000 0.444 323 E N 1.224 121.460 120.200 0.061 0.000 2.398 323 E HA 0.074 4.403 4.350 -0.034 0.000 0.263 323 E C 0.643 177.295 176.600 0.086 0.000 1.046 323 E CA 0.442 56.837 56.400 -0.008 0.000 0.908 323 E CB 0.662 30.286 29.700 -0.126 0.000 0.963 323 E HN 0.222 nan 8.360 nan 0.000 0.431 324 R N 2.670 123.179 120.500 0.015 0.000 2.344 324 R HA 0.256 4.575 4.340 -0.034 0.000 0.209 324 R C 1.071 177.446 176.300 0.126 0.000 0.886 324 R CA -0.057 56.135 56.100 0.154 0.000 1.040 324 R CB 0.523 30.874 30.300 0.085 0.000 1.114 324 R HN 0.339 nan 8.270 nan 0.000 0.547 325 R N -0.912 119.451 120.500 -0.227 0.000 2.428 325 R HA 0.176 4.496 4.340 -0.034 0.000 0.193 325 R C -0.106 175.754 176.300 -0.732 0.000 0.852 325 R CA 0.140 56.089 56.100 -0.252 0.000 1.055 325 R CB 0.042 30.282 30.300 -0.100 0.000 1.343 325 R HN -0.041 nan 8.270 nan 0.000 0.655 326 F N 2.091 121.420 119.950 -1.034 0.000 2.375 326 F HA 0.404 4.911 4.527 -0.033 0.000 0.362 326 F C -0.866 174.219 175.800 -1.192 0.000 1.129 326 F CA -0.477 56.996 58.000 -0.878 0.000 1.154 326 F CB 0.240 38.954 39.000 -0.477 0.000 1.205 326 F HN -0.237 nan 8.300 nan 0.000 0.513 327 F N 4.201 123.765 119.950 -0.644 0.000 2.588 327 F HA 0.464 4.973 4.527 -0.031 0.000 0.314 327 F C -0.505 175.140 175.800 -0.258 0.000 1.069 327 F CA -1.218 56.538 58.000 -0.407 0.000 0.931 327 F CB 1.862 40.591 39.000 -0.452 0.000 1.260 327 F HN 0.152 nan 8.300 nan 0.000 0.465 328 K N 2.674 123.169 120.400 0.158 0.000 2.323 328 K HA 0.736 5.036 4.320 -0.034 0.000 0.259 328 K C -1.580 175.133 176.600 0.189 0.000 0.947 328 K CA -0.339 56.029 56.287 0.134 0.000 0.819 328 K CB 1.114 33.675 32.500 0.101 0.000 1.109 328 K HN 0.680 nan 8.250 nan 0.000 0.429 329 I N 4.365 125.044 120.570 0.181 0.000 2.436 329 I HA 0.263 4.412 4.170 -0.034 0.000 0.289 329 I C -0.738 175.442 176.117 0.104 0.000 1.010 329 I CA -1.217 60.190 61.300 0.178 0.000 1.098 329 I CB 2.090 40.172 38.000 0.136 0.000 1.266 329 I HN 0.249 nan 8.210 nan 0.000 0.434 330 V N 4.723 124.696 119.914 0.099 0.000 2.398 330 V HA 0.533 4.632 4.120 -0.034 0.000 0.286 330 V C -0.057 176.016 176.094 -0.036 0.000 1.026 330 V CA -0.289 61.982 62.300 -0.049 0.000 0.868 330 V CB 1.554 33.303 31.823 -0.123 0.000 0.982 330 V HN 0.773 nan 8.190 nan 0.000 0.443 331 S N 3.683 119.304 115.700 -0.131 0.000 2.546 331 S HA 0.666 5.115 4.470 -0.034 0.000 0.272 331 S C -1.519 172.996 174.600 -0.141 0.000 1.140 331 S CA -0.598 57.574 58.200 -0.047 0.000 0.920 331 S CB 0.910 64.161 63.200 0.085 0.000 1.083 331 S HN 0.556 nan 8.310 nan 0.000 0.476 332 W N 3.366 124.569 121.300 -0.161 0.000 2.415 332 W HA 0.706 5.344 4.660 -0.036 0.000 0.355 332 W C -0.721 175.774 176.519 -0.039 0.000 1.161 332 W CA -0.288 56.861 57.345 -0.327 0.000 1.315 332 W CB 0.894 29.620 29.460 -1.224 0.000 1.261 332 W HN 0.655 nan 8.180 nan 0.000 0.636 333 Y N -0.854 119.463 120.300 0.028 0.000 2.474 333 Y HA 0.253 4.780 4.550 -0.038 0.000 0.326 333 Y C -1.202 174.752 175.900 0.090 0.000 1.160 333 Y CA -2.637 55.496 58.100 0.056 0.000 1.056 333 Y CB 0.287 38.773 38.460 0.043 0.000 1.330 333 Y HN 0.336 nan 8.280 nan 0.000 0.447 334 D N 3.225 123.766 120.400 0.236 0.000 2.365 334 D HA 0.089 4.708 4.640 -0.034 0.000 0.237 334 D C 0.564 176.982 176.300 0.196 0.000 1.190 334 D CA -0.083 54.025 54.000 0.179 0.000 0.867 334 D CB 0.613 41.591 40.800 0.296 0.000 1.050 334 D HN 0.784 nan 8.370 nan 0.000 0.491 335 N N 3.608 122.298 118.700 -0.017 0.000 2.289 335 N HA -0.188 4.532 4.740 -0.034 0.000 0.184 335 N C 0.888 176.526 175.510 0.212 0.000 1.016 335 N CA 0.916 54.012 53.050 0.076 0.000 0.872 335 N CB 0.115 38.474 38.487 -0.213 0.000 0.973 335 N HN 0.566 nan 8.380 nan 0.000 0.433 336 E N 0.126 120.475 120.200 0.250 0.000 2.030 336 E HA -0.016 4.313 4.350 -0.034 0.000 0.189 336 E C 1.731 178.545 176.600 0.357 0.000 0.974 336 E CA 0.238 56.821 56.400 0.306 0.000 0.807 336 E CB -0.173 29.778 29.700 0.418 0.000 0.771 336 E HN 0.352 nan 8.360 nan 0.000 0.451 337 W N 1.304 122.673 121.300 0.114 0.000 2.353 337 W HA -0.159 4.475 4.660 -0.043 0.000 0.319 337 W C 2.259 178.912 176.519 0.224 0.000 1.207 337 W CA 1.563 58.969 57.345 0.102 0.000 1.291 337 W CB -0.408 29.118 29.460 0.111 0.000 1.159 337 W HN 0.181 nan 8.180 nan 0.000 0.478 338 G N -0.590 108.406 108.800 0.326 0.000 2.491 338 G HA2 -0.412 3.528 3.960 -0.034 0.000 0.218 338 G HA3 -0.412 3.528 3.960 -0.034 0.000 0.218 338 G C 1.238 176.208 174.900 0.117 0.000 1.180 338 G CA 1.398 46.607 45.100 0.181 0.000 0.774 338 G HN 0.410 nan 8.290 nan 0.000 0.562 339 Y N 1.772 122.102 120.300 0.050 0.000 2.151 339 Y HA -0.195 4.334 4.550 -0.035 0.000 0.284 339 Y C 3.233 179.082 175.900 -0.084 0.000 1.166 339 Y CA 1.987 60.086 58.100 -0.003 0.000 1.163 339 Y CB -0.198 38.287 38.460 0.041 0.000 0.974 339 Y HN 0.243 nan 8.280 nan 0.000 0.511 340 S N -0.519 115.162 115.700 -0.030 0.000 2.353 340 S HA -0.253 4.197 4.470 -0.034 0.000 0.222 340 S C 1.779 176.137 174.600 -0.404 0.000 1.035 340 S CA 1.482 59.524 58.200 -0.264 0.000 1.025 340 S CB -0.613 62.298 63.200 -0.481 0.000 0.902 340 S HN 0.608 nan 8.310 nan 0.000 0.440 341 H N 1.152 119.957 119.070 -0.441 0.000 2.267 341 H HA -0.018 4.523 4.556 -0.025 0.000 0.297 341 H C 2.462 177.592 175.328 -0.330 0.000 1.080 341 H CA 1.455 57.276 56.048 -0.377 0.000 1.278 341 H CB -0.188 29.375 29.762 -0.331 0.000 1.365 341 H HN 0.178 nan 8.280 nan 0.000 0.489 342 R N 0.704 121.083 120.500 -0.201 0.000 2.153 342 R HA -0.126 4.194 4.340 -0.034 0.000 0.252 342 R C 2.479 178.548 176.300 -0.386 0.000 1.158 342 R CA 0.813 56.729 56.100 -0.306 0.000 0.975 342 R CB -1.226 28.868 30.300 -0.344 0.000 0.871 342 R HN 0.227 nan 8.270 nan 0.000 0.450 343 V N 0.558 120.198 119.914 -0.457 0.000 2.295 343 V HA -0.200 3.899 4.120 -0.034 0.000 0.246 343 V C 2.590 178.506 176.094 -0.296 0.000 1.049 343 V CA 1.807 63.879 62.300 -0.380 0.000 1.024 343 V CB -0.619 31.000 31.823 -0.340 0.000 0.648 343 V HN 0.031 nan 8.190 nan 0.000 0.447 344 V N 0.081 119.821 119.914 -0.291 0.000 2.407 344 V HA -0.241 3.859 4.120 -0.034 0.000 0.248 344 V C 2.262 178.208 176.094 -0.248 0.000 1.055 344 V CA 2.061 64.199 62.300 -0.270 0.000 1.049 344 V CB -0.801 30.846 31.823 -0.293 0.000 0.662 344 V HN 0.490 nan 8.190 nan 0.000 0.455 345 D N 0.025 120.281 120.400 -0.239 0.000 2.117 345 D HA -0.140 4.480 4.640 -0.034 0.000 0.197 345 D C 1.926 178.079 176.300 -0.245 0.000 0.987 345 D CA 1.213 55.077 54.000 -0.227 0.000 0.829 345 D CB -0.251 40.406 40.800 -0.239 0.000 0.961 345 D HN 0.375 nan 8.370 nan 0.000 0.460 346 L N 0.278 121.340 121.223 -0.268 0.000 2.005 346 L HA -0.116 4.204 4.340 -0.034 0.000 0.207 346 L C 2.243 178.979 176.870 -0.224 0.000 1.072 346 L CA 1.374 56.067 54.840 -0.245 0.000 0.744 346 L CB -0.781 41.126 42.059 -0.253 0.000 0.895 346 L HN -0.103 nan 8.230 nan 0.000 0.433 347 V N 0.659 120.407 119.914 -0.276 0.000 2.250 347 V HA -0.386 3.713 4.120 -0.034 0.000 0.250 347 V C 2.828 178.667 176.094 -0.424 0.000 1.060 347 V CA 2.472 64.547 62.300 -0.375 0.000 1.030 347 V CB -0.701 30.906 31.823 -0.361 0.000 0.643 347 V HN 0.517 nan 8.190 nan 0.000 0.445 348 R N -1.049 119.270 120.500 -0.301 0.000 2.088 348 R HA -0.233 4.087 4.340 -0.034 0.000 0.232 348 R C 2.230 178.422 176.300 -0.181 0.000 1.136 348 R CA 2.030 57.984 56.100 -0.244 0.000 0.926 348 R CB -0.993 29.203 30.300 -0.174 0.000 0.837 348 R HN 0.666 nan 8.270 nan 0.000 0.429 349 H N 1.154 120.101 119.070 -0.205 0.000 2.275 349 H HA -0.272 4.263 4.556 -0.034 0.000 0.279 349 H C 2.116 177.406 175.328 -0.063 0.000 1.121 349 H CA 2.899 58.872 56.048 -0.125 0.000 1.175 349 H CB -0.469 29.207 29.762 -0.144 0.000 1.390 349 H HN 0.096 nan 8.280 nan 0.000 0.521 350 M N -0.268 119.163 119.600 -0.281 0.000 2.144 350 M HA -0.203 4.257 4.480 -0.034 0.000 0.260 350 M C 2.730 179.025 176.300 -0.009 0.000 1.067 350 M CA 1.862 56.996 55.300 -0.276 0.000 1.095 350 M CB -0.300 32.067 32.600 -0.388 0.000 1.365 350 M HN 0.512 nan 8.290 nan 0.000 0.406 351 A N -0.991 121.740 122.820 -0.149 0.000 1.902 351 A HA -0.177 4.123 4.320 -0.034 0.000 0.217 351 A C 2.334 179.929 177.584 0.019 0.000 1.181 351 A CA 2.249 54.273 52.037 -0.022 0.000 0.623 351 A CB -0.976 17.879 19.000 -0.241 0.000 0.818 351 A HN 0.429 nan 8.150 nan 0.000 0.443 352 S N -1.121 114.546 115.700 -0.054 0.000 2.383 352 S HA -0.097 4.353 4.470 -0.034 0.000 0.227 352 S C 2.101 176.692 174.600 -0.015 0.000 1.026 352 S CA 1.382 59.564 58.200 -0.031 0.000 0.981 352 S CB -0.155 63.022 63.200 -0.038 0.000 0.818 352 S HN 0.475 nan 8.310 nan 0.000 0.472 353 K N 1.545 121.918 120.400 -0.044 0.000 2.029 353 K HA 0.011 4.311 4.320 -0.034 0.000 0.205 353 K C 1.784 178.440 176.600 0.093 0.000 1.042 353 K CA 1.423 57.724 56.287 0.022 0.000 0.949 353 K CB -0.999 31.533 32.500 0.054 0.000 0.740 353 K HN 0.521 nan 8.250 nan 0.000 0.442 354 D N 1.028 121.556 120.400 0.212 0.000 2.310 354 D HA -0.136 4.484 4.640 -0.034 0.000 0.212 354 D C 1.683 178.046 176.300 0.104 0.000 0.965 354 D CA 0.744 54.851 54.000 0.178 0.000 0.879 354 D CB -0.150 40.843 40.800 0.321 0.000 0.921 354 D HN 0.050 nan 8.370 nan 0.000 0.510 355 R N 0.518 121.079 120.500 0.102 0.000 2.088 355 R HA -0.000 4.319 4.340 -0.034 0.000 0.232 355 R C 1.203 177.525 176.300 0.036 0.000 1.136 355 R CA 1.481 57.619 56.100 0.064 0.000 0.926 355 R CB -0.514 29.821 30.300 0.057 0.000 0.837 355 R HN 0.019 nan 8.270 nan 0.000 0.429 356 S N -0.017 115.701 115.700 0.031 0.000 4.053 356 S HA 0.254 4.703 4.470 -0.034 0.000 0.184 356 S C 0.242 174.843 174.600 0.003 0.000 1.324 356 S CA 0.308 58.517 58.200 0.014 0.000 0.956 356 S CB 0.583 63.791 63.200 0.013 0.000 1.503 356 S HN 0.503 nan 8.310 nan 0.000 0.440 357 A N 1.080 123.900 122.820 0.000 0.000 2.487 357 A HA 0.202 4.502 4.320 -0.034 0.000 0.192 357 A C 1.380 178.958 177.584 -0.010 0.000 1.709 357 A CA -0.382 51.647 52.037 -0.014 0.000 1.105 357 A CB 0.433 19.416 19.000 -0.028 0.000 1.081 357 A HN 0.456 nan 8.150 nan 0.000 0.445 358 R N -0.558 119.940 120.500 -0.002 0.000 2.302 358 R HA 0.385 4.704 4.340 -0.034 0.000 0.187 358 R C 0.438 176.735 176.300 -0.004 0.000 0.904 358 R CA -0.060 56.036 56.100 -0.006 0.000 1.105 358 R CB -0.200 30.097 30.300 -0.005 0.000 1.239 358 R HN 0.373 nan 8.270 nan 0.000 0.620 359 L N 0.000 121.224 121.223 0.002 0.000 2.949 359 L HA 0.000 4.319 4.340 -0.034 0.000 0.249 359 L CA 0.000 54.842 54.840 0.003 0.000 0.813 359 L CB 0.000 42.063 42.059 0.007 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502