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 1ml3_1_B 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 P HA 0.079 nan 4.420 nan 0.000 0.264 2 P C -1.112 176.181 177.300 -0.011 0.000 1.173 2 P CA 0.028 63.112 63.100 -0.025 0.000 0.761 2 P CB 0.186 31.866 31.700 -0.032 0.000 0.794 3 I N 2.868 123.417 120.570 -0.035 0.000 2.436 3 I HA 0.056 4.182 4.170 -0.073 0.000 0.289 3 I C 0.984 177.111 176.117 0.017 0.000 1.083 3 I CA -0.083 61.206 61.300 -0.019 0.000 1.372 3 I CB -0.170 37.753 38.000 -0.128 0.000 1.408 3 I HN 0.279 nan 8.210 nan 0.000 0.516 4 K N 5.710 126.155 120.400 0.075 0.000 2.292 4 K HA 0.391 4.667 4.320 -0.073 0.000 0.290 4 K C -0.486 176.162 176.600 0.080 0.000 1.083 4 K CA -0.210 56.124 56.287 0.078 0.000 0.918 4 K CB 0.889 33.438 32.500 0.081 0.000 1.089 4 K HN 0.329 nan 8.250 nan 0.000 0.473 5 V N 1.410 121.355 119.914 0.051 0.000 2.881 5 V HA 0.657 4.733 4.120 -0.073 0.000 0.316 5 V C 0.500 176.577 176.094 -0.029 0.000 1.070 5 V CA -0.929 61.376 62.300 0.008 0.000 0.976 5 V CB 2.052 33.876 31.823 0.003 0.000 1.038 5 V HN 0.880 nan 8.190 nan 0.000 0.446 6 G N 1.594 110.290 108.800 -0.173 0.000 2.620 6 G HA2 0.742 4.658 3.960 -0.073 0.000 0.301 6 G HA3 0.742 4.658 3.960 -0.073 0.000 0.301 6 G C -1.376 173.420 174.900 -0.173 0.000 1.347 6 G CA -0.537 44.430 45.100 -0.222 0.000 0.971 6 G HN 0.581 nan 8.290 nan 0.000 0.488 7 I N 2.016 122.621 120.570 0.058 0.000 2.428 7 I HA 0.203 4.329 4.170 -0.073 0.000 0.279 7 I C 0.124 176.410 176.117 0.281 0.000 1.040 7 I CA -0.590 60.799 61.300 0.148 0.000 1.171 7 I CB 1.390 39.557 38.000 0.278 0.000 1.312 7 I HN 0.478 nan 8.210 nan 0.000 0.470 8 N N 5.392 124.249 118.700 0.262 0.000 2.442 8 N HA 0.285 4.982 4.740 -0.073 0.000 0.265 8 N C 0.362 176.070 175.510 0.329 0.000 1.138 8 N CA 0.231 53.528 53.050 0.411 0.000 0.956 8 N CB 0.706 39.485 38.487 0.486 0.000 1.067 8 N HN 0.896 nan 8.380 nan 0.000 0.474 9 G N 3.648 112.649 108.800 0.334 0.000 2.846 9 G HA2 -0.250 3.667 3.960 -0.073 0.000 0.254 9 G HA3 -0.250 3.667 3.960 -0.073 0.000 0.254 9 G C -0.497 174.563 174.900 0.268 0.000 1.017 9 G CA -0.644 44.615 45.100 0.266 0.000 1.188 9 G HN 0.651 nan 8.290 nan 0.000 0.518 10 F N 3.329 123.361 119.950 0.137 0.000 2.833 10 F HA 0.493 4.976 4.527 -0.073 0.000 0.327 10 F C 1.315 177.094 175.800 -0.036 0.000 1.184 10 F CA 0.100 58.147 58.000 0.078 0.000 1.328 10 F CB -0.236 38.878 39.000 0.190 0.000 1.440 10 F HN 0.556 nan 8.300 nan 0.000 0.569 11 G N 0.971 109.706 108.800 -0.109 0.000 2.504 11 G HA2 0.070 3.986 3.960 -0.073 0.000 0.257 11 G HA3 0.070 3.986 3.960 -0.073 0.000 0.257 11 G C 1.074 175.810 174.900 -0.272 0.000 1.451 11 G CA -0.441 44.571 45.100 -0.147 0.000 1.059 11 G HN 0.398 nan 8.290 nan 0.000 0.550 12 R N -1.418 118.984 120.500 -0.164 0.000 2.082 12 R HA -0.086 4.210 4.340 -0.073 0.000 0.234 12 R C 2.511 178.718 176.300 -0.155 0.000 1.136 12 R CA 1.280 57.290 56.100 -0.150 0.000 0.935 12 R CB -0.381 29.893 30.300 -0.044 0.000 0.842 12 R HN 0.400 nan 8.270 nan 0.000 0.430 13 I N 0.715 121.234 120.570 -0.086 0.000 2.264 13 I HA -0.177 3.949 4.170 -0.073 0.000 0.248 13 I C 2.344 178.387 176.117 -0.123 0.000 1.111 13 I CA 1.809 63.077 61.300 -0.052 0.000 1.382 13 I CB -1.526 36.484 38.000 0.017 0.000 1.060 13 I HN 0.477 nan 8.210 nan 0.000 0.418 14 G N 0.344 109.031 108.800 -0.187 0.000 2.422 14 G HA2 -0.228 3.688 3.960 -0.073 0.000 0.218 14 G HA3 -0.228 3.688 3.960 -0.073 0.000 0.218 14 G C 1.885 176.492 174.900 -0.488 0.000 1.146 14 G CA 0.235 45.190 45.100 -0.242 0.000 0.769 14 G HN 0.321 nan 8.290 nan 0.000 0.547 15 R N -0.462 119.597 120.500 -0.735 0.000 2.062 15 R HA 0.057 4.354 4.340 -0.073 0.000 0.229 15 R C 2.745 178.870 176.300 -0.291 0.000 1.128 15 R CA 1.163 56.839 56.100 -0.707 0.000 0.960 15 R CB -0.376 29.552 30.300 -0.621 0.000 0.855 15 R HN 0.312 nan 8.270 nan 0.000 0.432 16 M N 0.441 119.890 119.600 -0.251 0.000 2.149 16 M HA -0.135 4.301 4.480 -0.073 0.000 0.261 16 M C 2.394 178.455 176.300 -0.398 0.000 1.064 16 M CA 1.380 56.511 55.300 -0.282 0.000 1.102 16 M CB -0.758 31.734 32.600 -0.180 0.000 1.369 16 M HN -0.019 nan 8.290 nan 0.000 0.408 17 V N 0.088 119.841 119.914 -0.268 0.000 2.343 17 V HA -0.268 3.809 4.120 -0.073 0.000 0.247 17 V C 2.244 178.197 176.094 -0.234 0.000 1.051 17 V CA 1.837 63.977 62.300 -0.267 0.000 1.036 17 V CB -0.877 30.863 31.823 -0.139 0.000 0.654 17 V HN 0.313 nan 8.190 nan 0.000 0.451 18 F N 0.781 120.600 119.950 -0.219 0.000 2.102 18 F HA -0.226 4.260 4.527 -0.069 0.000 0.298 18 F C 2.580 178.269 175.800 -0.186 0.000 1.105 18 F CA 1.951 59.882 58.000 -0.116 0.000 1.239 18 F CB -0.151 38.899 39.000 0.083 0.000 0.991 18 F HN 0.137 nan 8.300 nan 0.000 0.474 19 Q N 0.191 119.825 119.800 -0.276 0.000 2.124 19 Q HA -0.183 4.114 4.340 -0.073 0.000 0.202 19 Q C 2.455 178.212 176.000 -0.404 0.000 0.977 19 Q CA 1.435 57.067 55.803 -0.286 0.000 0.850 19 Q CB -0.499 28.145 28.738 -0.156 0.000 0.901 19 Q HN 0.562 nan 8.270 nan 0.000 0.429 20 A N 1.148 123.541 122.820 -0.712 0.000 1.898 20 A HA -0.159 4.117 4.320 -0.073 0.000 0.216 20 A C 2.052 179.216 177.584 -0.701 0.000 1.181 20 A CA 1.002 52.403 52.037 -1.060 0.000 0.620 20 A CB -0.718 17.339 19.000 -1.571 0.000 0.819 20 A HN 0.424 nan 8.150 nan 0.000 0.442 21 L N -0.609 120.269 121.223 -0.575 0.000 2.079 21 L HA -0.234 4.062 4.340 -0.073 0.000 0.210 21 L C 2.433 179.039 176.870 -0.440 0.000 1.081 21 L CA 2.067 56.638 54.840 -0.448 0.000 0.752 21 L CB -0.357 41.462 42.059 -0.399 0.000 0.896 21 L HN 0.484 nan 8.230 nan 0.000 0.433 22 C N -0.293 118.667 119.300 -0.566 0.000 2.466 22 C HA -0.133 4.283 4.460 -0.073 0.000 0.278 22 C C 2.607 177.358 174.990 -0.398 0.000 1.288 22 C CA 0.844 59.503 59.018 -0.599 0.000 1.722 22 C CB -0.732 26.555 27.740 -0.754 0.000 2.017 22 C HN 0.595 nan 8.230 nan 0.000 0.488 23 E N 0.757 120.840 120.200 -0.194 0.000 2.171 23 E HA -0.241 4.065 4.350 -0.073 0.000 0.197 23 E C 0.923 177.560 176.600 0.062 0.000 0.997 23 E CA 1.174 57.614 56.400 0.066 0.000 0.810 23 E CB -0.171 29.676 29.700 0.244 0.000 0.738 23 E HN 0.594 nan 8.360 nan 0.000 0.467 24 D N -0.704 119.678 120.400 -0.029 0.000 2.349 24 D HA 0.023 4.619 4.640 -0.073 0.000 0.224 24 D C 0.675 176.949 176.300 -0.042 0.000 1.029 24 D CA 0.824 54.816 54.000 -0.013 0.000 0.879 24 D CB 0.240 41.011 40.800 -0.047 0.000 0.906 24 D HN 0.351 nan 8.370 nan 0.000 0.528 25 G N 1.501 110.262 108.800 -0.065 0.000 2.338 25 G HA2 -0.284 3.632 3.960 -0.073 0.000 0.296 25 G HA3 -0.284 3.632 3.960 -0.073 0.000 0.296 25 G C 0.832 175.681 174.900 -0.084 0.000 1.040 25 G CA 0.183 45.253 45.100 -0.051 0.000 1.004 25 G HN 0.407 nan 8.290 nan 0.000 0.509 26 L N -1.271 119.867 121.223 -0.142 0.000 2.590 26 L HA 0.341 4.637 4.340 -0.073 0.000 0.227 26 L C 1.484 178.256 176.870 -0.163 0.000 1.099 26 L CA -0.552 54.204 54.840 -0.140 0.000 0.872 26 L CB 0.128 42.094 42.059 -0.155 0.000 1.088 26 L HN 0.333 nan 8.230 nan 0.000 0.479 27 L N 1.537 122.640 121.223 -0.201 0.000 2.615 27 L HA 0.216 4.512 4.340 -0.073 0.000 0.271 27 L C 1.166 177.917 176.870 -0.198 0.000 1.183 27 L CA 1.449 56.165 54.840 -0.207 0.000 0.933 27 L CB 0.026 41.965 42.059 -0.200 0.000 1.199 27 L HN 0.337 nan 8.230 nan 0.000 0.487 28 G N 2.198 110.804 108.800 -0.323 0.000 2.640 28 G HA2 -0.434 3.483 3.960 -0.073 0.000 0.226 28 G HA3 -0.434 3.483 3.960 -0.073 0.000 0.226 28 G C 0.915 175.722 174.900 -0.155 0.000 1.222 28 G CA 1.135 46.059 45.100 -0.293 0.000 0.729 28 G HN 0.923 nan 8.290 nan 0.000 0.516 29 T N -1.486 113.002 114.554 -0.110 0.000 2.755 29 T HA 0.230 4.536 4.350 -0.073 0.000 0.251 29 T C 1.839 176.495 174.700 -0.074 0.000 1.044 29 T CA 1.724 63.781 62.100 -0.072 0.000 1.154 29 T CB -0.216 68.622 68.868 -0.050 0.000 0.866 29 T HN 0.452 nan 8.240 nan 0.000 0.416 30 E N 0.348 120.497 120.200 -0.085 0.000 2.447 30 E HA 0.412 4.718 4.350 -0.073 0.000 0.195 30 E C 0.021 176.561 176.600 -0.101 0.000 1.028 30 E CA 0.130 56.480 56.400 -0.083 0.000 0.876 30 E CB 0.472 30.124 29.700 -0.080 0.000 0.885 30 E HN 0.536 nan 8.360 nan 0.000 0.500 31 I N 1.625 122.123 120.570 -0.119 0.000 2.785 31 I HA 0.077 4.203 4.170 -0.073 0.000 0.293 31 I C -1.890 174.140 176.117 -0.146 0.000 1.446 31 I CA -0.914 60.316 61.300 -0.118 0.000 1.028 31 I CB 2.478 40.402 38.000 -0.128 0.000 1.349 31 I HN -0.089 nan 8.210 nan 0.000 0.438 32 D N 6.168 126.506 120.400 -0.104 0.000 2.696 32 D HA 0.274 4.870 4.640 -0.073 0.000 0.251 32 D C -0.744 175.643 176.300 0.145 0.000 1.188 32 D CA -0.422 53.484 54.000 -0.156 0.000 0.876 32 D CB 2.344 43.021 40.800 -0.205 0.000 1.334 32 D HN 0.100 nan 8.370 nan 0.000 0.540 33 V N 3.065 123.199 119.914 0.367 0.000 2.364 33 V HA -0.035 4.041 4.120 -0.073 0.000 0.252 33 V C 1.912 178.186 176.094 0.300 0.000 1.075 33 V CA -0.419 62.075 62.300 0.324 0.000 1.033 33 V CB 0.383 32.425 31.823 0.366 0.000 1.116 33 V HN 0.514 nan 8.190 nan 0.000 0.488 34 V N 3.574 123.606 119.914 0.196 0.000 2.282 34 V HA -0.094 3.982 4.120 -0.073 0.000 0.249 34 V C 1.138 177.272 176.094 0.067 0.000 1.057 34 V CA 2.174 64.557 62.300 0.138 0.000 1.032 34 V CB -0.612 31.295 31.823 0.140 0.000 0.645 34 V HN 0.984 nan 8.190 nan 0.000 0.447 35 A N -1.048 121.830 122.820 0.097 0.000 2.610 35 A HA 0.682 4.958 4.320 -0.073 0.000 0.291 35 A C -1.136 176.491 177.584 0.072 0.000 1.086 35 A CA 0.123 52.189 52.037 0.047 0.000 0.677 35 A CB 2.012 21.068 19.000 0.093 0.000 1.278 35 A HN 0.888 nan 8.150 nan 0.000 0.414 36 V N -0.340 119.546 119.914 -0.047 0.000 2.340 36 V HA 0.665 4.741 4.120 -0.073 0.000 0.277 36 V C -0.103 176.028 176.094 0.063 0.000 1.017 36 V CA -0.693 61.598 62.300 -0.014 0.000 0.820 36 V CB 0.328 31.893 31.823 -0.429 0.000 1.028 36 V HN 1.587 nan 8.190 nan 0.000 0.436 37 V N 4.573 124.617 119.914 0.217 0.000 2.614 37 V HA 0.570 4.646 4.120 -0.073 0.000 0.291 37 V C -0.274 175.975 176.094 0.257 0.000 1.049 37 V CA 0.859 63.266 62.300 0.178 0.000 1.038 37 V CB 1.131 33.046 31.823 0.154 0.000 0.980 37 V HN 1.160 nan 8.190 nan 0.000 0.481 38 D N 4.834 125.373 120.400 0.230 0.000 2.622 38 D HA 0.192 4.788 4.640 -0.073 0.000 0.255 38 D C 0.570 177.006 176.300 0.227 0.000 1.246 38 D CA -0.625 53.552 54.000 0.296 0.000 0.795 38 D CB 2.042 43.142 40.800 0.500 0.000 1.369 38 D HN 0.416 nan 8.370 nan 0.000 0.425 39 M N 0.762 120.484 119.600 0.204 0.000 2.279 39 M HA -0.048 4.388 4.480 -0.073 0.000 0.264 39 M C 0.228 176.628 176.300 0.167 0.000 1.062 39 M CA 1.272 56.662 55.300 0.150 0.000 1.099 39 M CB -1.326 31.345 32.600 0.119 0.000 1.394 39 M HN 0.220 nan 8.290 nan 0.000 0.426 40 N N -0.281 118.580 118.700 0.268 0.000 2.456 40 N HA 0.234 4.930 4.740 -0.073 0.000 0.296 40 N C 0.890 176.567 175.510 0.277 0.000 1.102 40 N CA -0.030 53.200 53.050 0.301 0.000 0.924 40 N CB 1.363 40.098 38.487 0.412 0.000 1.186 40 N HN 0.091 nan 8.380 nan 0.000 0.492 41 T N -3.766 110.870 114.554 0.138 0.000 2.985 41 T HA 0.092 4.398 4.350 -0.073 0.000 0.254 41 T C 0.382 175.042 174.700 -0.066 0.000 1.021 41 T CA -0.221 61.851 62.100 -0.046 0.000 0.957 41 T CB -0.010 68.834 68.868 -0.040 0.000 1.047 41 T HN 0.305 nan 8.240 nan 0.000 0.511 42 D N 2.348 122.825 120.400 0.129 0.000 2.426 42 D HA 0.231 4.827 4.640 -0.073 0.000 0.271 42 D C 1.469 177.909 176.300 0.234 0.000 1.376 42 D CA 0.238 54.344 54.000 0.177 0.000 1.149 42 D CB 0.514 41.462 40.800 0.247 0.000 1.118 42 D HN 0.395 nan 8.370 nan 0.000 0.529 43 A N 4.248 127.065 122.820 -0.006 0.000 1.940 43 A HA -0.238 4.038 4.320 -0.073 0.000 0.219 43 A C 1.948 179.645 177.584 0.189 0.000 1.176 43 A CA 1.385 53.389 52.037 -0.056 0.000 0.631 43 A CB -0.200 18.720 19.000 -0.133 0.000 0.814 43 A HN 0.504 nan 8.150 nan 0.000 0.446 44 E N -1.239 119.075 120.200 0.189 0.000 2.085 44 E HA -0.226 4.081 4.350 -0.073 0.000 0.194 44 E C 1.784 178.595 176.600 0.353 0.000 0.994 44 E CA 1.584 58.118 56.400 0.222 0.000 0.801 44 E CB -0.551 29.252 29.700 0.171 0.000 0.743 44 E HN 0.761 nan 8.360 nan 0.000 0.453 45 Y N 0.042 120.504 120.300 0.270 0.000 2.181 45 Y HA -0.188 4.319 4.550 -0.072 0.000 0.288 45 Y C 1.706 177.826 175.900 0.366 0.000 1.146 45 Y CA 1.043 59.327 58.100 0.306 0.000 1.164 45 Y CB -0.403 38.211 38.460 0.257 0.000 0.982 45 Y HN -0.017 nan 8.280 nan 0.000 0.515 46 F N -0.064 119.961 119.950 0.124 0.000 2.126 46 F HA -0.200 4.283 4.527 -0.073 0.000 0.299 46 F C 2.646 178.466 175.800 0.033 0.000 1.096 46 F CA 1.508 59.531 58.000 0.037 0.000 1.255 46 F CB -1.285 37.722 39.000 0.012 0.000 0.997 46 F HN 0.119 nan 8.300 nan 0.000 0.479 47 A N -1.259 121.724 122.820 0.273 0.000 1.972 47 A HA -0.244 4.032 4.320 -0.073 0.000 0.219 47 A C 2.078 179.760 177.584 0.164 0.000 1.169 47 A CA 1.526 53.676 52.037 0.189 0.000 0.635 47 A CB -1.367 17.744 19.000 0.185 0.000 0.810 47 A HN 0.514 nan 8.150 nan 0.000 0.446 48 Y N 0.655 121.009 120.300 0.091 0.000 2.184 48 Y HA -0.183 4.324 4.550 -0.071 0.000 0.290 48 Y C 2.415 178.340 175.900 0.042 0.000 1.129 48 Y CA 2.141 60.312 58.100 0.119 0.000 1.144 48 Y CB -0.456 38.112 38.460 0.180 0.000 0.995 48 Y HN 0.433 nan 8.280 nan 0.000 0.513 49 Q N -0.401 119.224 119.800 -0.292 0.000 2.167 49 Q HA -0.201 4.095 4.340 -0.073 0.000 0.202 49 Q C 2.390 178.222 176.000 -0.279 0.000 0.970 49 Q CA 1.744 57.302 55.803 -0.408 0.000 0.855 49 Q CB -0.189 28.288 28.738 -0.435 0.000 0.911 49 Q HN 0.578 nan 8.270 nan 0.000 0.438 50 M N 0.195 119.682 119.600 -0.187 0.000 2.200 50 M HA -0.120 4.316 4.480 -0.073 0.000 0.265 50 M C 2.227 178.401 176.300 -0.209 0.000 1.066 50 M CA 1.114 56.293 55.300 -0.202 0.000 1.127 50 M CB 0.100 32.642 32.600 -0.097 0.000 1.379 50 M HN 0.001 nan 8.290 nan 0.000 0.420 51 R N -0.861 119.523 120.500 -0.193 0.000 2.092 51 R HA -0.084 4.212 4.340 -0.073 0.000 0.231 51 R C -0.580 175.345 176.300 -0.625 0.000 1.119 51 R CA 1.019 56.908 56.100 -0.352 0.000 0.970 51 R CB 0.276 30.269 30.300 -0.513 0.000 0.864 51 R HN 0.245 nan 8.270 nan 0.000 0.440 52 Y N -0.865 119.355 120.300 -0.133 0.000 2.499 52 Y HA 0.399 4.905 4.550 -0.073 0.000 0.347 52 Y C -0.742 175.080 175.900 -0.130 0.000 0.987 52 Y CA -1.551 56.474 58.100 -0.126 0.000 1.044 52 Y CB 1.888 40.224 38.460 -0.206 0.000 1.245 52 Y HN -0.100 nan 8.280 nan 0.000 0.461 53 D N 0.461 120.929 120.400 0.113 0.000 2.890 53 D HA 0.093 4.689 4.640 -0.073 0.000 0.233 53 D C 0.588 176.909 176.300 0.035 0.000 1.306 53 D CA -0.122 53.916 54.000 0.062 0.000 0.929 53 D CB 2.131 42.999 40.800 0.113 0.000 1.512 53 D HN 0.726 nan 8.370 nan 0.000 0.568 54 T N 0.126 114.684 114.554 0.006 0.000 2.929 54 T HA -0.111 4.195 4.350 -0.073 0.000 0.271 54 T C 1.452 176.104 174.700 -0.080 0.000 1.085 54 T CA 1.601 63.691 62.100 -0.016 0.000 1.125 54 T CB 0.154 69.021 68.868 -0.001 0.000 0.874 54 T HN 0.207 nan 8.240 nan 0.000 0.494 55 V N -0.234 119.577 119.914 -0.171 0.000 3.151 55 V HA 0.224 4.300 4.120 -0.073 0.000 0.241 55 V C 1.676 177.513 176.094 -0.428 0.000 1.173 55 V CA 0.173 62.273 62.300 -0.333 0.000 1.154 55 V CB -0.109 31.421 31.823 -0.489 0.000 0.898 55 V HN 0.552 nan 8.190 nan 0.000 0.473 56 H N 1.256 120.255 119.070 -0.119 0.000 2.526 56 H HA 0.498 5.009 4.556 -0.075 0.000 0.274 56 H C 1.272 176.507 175.328 -0.156 0.000 0.999 56 H CA 0.709 56.609 56.048 -0.247 0.000 1.157 56 H CB -0.032 29.527 29.762 -0.340 0.000 1.407 56 H HN 0.651 nan 8.280 nan 0.000 0.568 57 G N 1.500 110.302 108.800 0.003 0.000 2.782 57 G HA2 -0.258 3.658 3.960 -0.073 0.000 0.228 57 G HA3 -0.258 3.658 3.960 -0.073 0.000 0.228 57 G C -0.547 174.416 174.900 0.106 0.000 1.372 57 G CA -0.747 44.377 45.100 0.039 0.000 0.862 57 G HN 0.281 nan 8.290 nan 0.000 0.547 58 K N -0.534 119.936 120.400 0.117 0.000 2.270 58 K HA 0.377 4.653 4.320 -0.073 0.000 0.276 58 K C 0.192 176.905 176.600 0.189 0.000 1.023 58 K CA -0.495 55.868 56.287 0.126 0.000 0.955 58 K CB 0.760 33.327 32.500 0.112 0.000 0.975 58 K HN 0.371 nan 8.250 nan 0.000 0.471 59 F N 3.135 123.087 119.950 0.002 0.000 2.578 59 F HA -0.038 4.444 4.527 -0.076 0.000 0.381 59 F C 0.962 176.829 175.800 0.112 0.000 1.069 59 F CA -0.130 57.926 58.000 0.094 0.000 1.231 59 F CB 0.421 39.472 39.000 0.084 0.000 1.086 59 F HN 0.462 nan 8.300 nan 0.000 0.564 60 K N 4.829 125.189 120.400 -0.066 0.000 2.555 60 K HA -0.057 4.219 4.320 -0.073 0.000 0.193 60 K C -0.905 175.310 176.600 -0.641 0.000 1.032 60 K CA 0.721 56.845 56.287 -0.271 0.000 1.004 60 K CB -0.046 32.338 32.500 -0.193 0.000 0.804 60 K HN 0.399 nan 8.250 nan 0.000 0.496 61 Y N 0.766 120.503 120.300 -0.939 0.000 2.409 61 Y HA 0.188 4.691 4.550 -0.077 0.000 0.343 61 Y C 0.073 175.771 175.900 -0.336 0.000 0.973 61 Y CA -2.027 55.691 58.100 -0.637 0.000 1.064 61 Y CB 1.075 39.112 38.460 -0.705 0.000 1.207 61 Y HN -0.073 nan 8.280 nan 0.000 0.452 62 E N 2.181 122.376 120.200 -0.008 0.000 2.376 62 E HA 0.376 4.683 4.350 -0.073 0.000 0.266 62 E C -1.435 175.266 176.600 0.169 0.000 1.009 62 E CA -0.078 56.363 56.400 0.069 0.000 0.902 62 E CB 0.629 30.354 29.700 0.043 0.000 0.972 62 E HN 0.470 nan 8.360 nan 0.000 0.439 63 V N 4.435 124.464 119.914 0.192 0.000 2.531 63 V HA 0.349 4.425 4.120 -0.073 0.000 0.301 63 V C 0.127 176.306 176.094 0.142 0.000 1.034 63 V CA -0.640 61.788 62.300 0.213 0.000 0.865 63 V CB 1.647 33.638 31.823 0.280 0.000 0.995 63 V HN 0.810 nan 8.190 nan 0.000 0.424 64 T N 2.676 117.297 114.554 0.112 0.000 2.831 64 T HA 0.837 5.144 4.350 -0.073 0.000 0.287 64 T C -0.477 174.261 174.700 0.063 0.000 1.070 64 T CA 0.085 62.237 62.100 0.086 0.000 1.010 64 T CB 2.148 71.058 68.868 0.070 0.000 1.264 64 T HN 0.942 nan 8.240 nan 0.000 0.532 65 T N -0.479 114.104 114.554 0.049 0.000 2.903 65 T HA 0.814 5.120 4.350 -0.073 0.000 0.299 65 T C -0.481 174.224 174.700 0.010 0.000 1.093 65 T CA -0.486 61.627 62.100 0.021 0.000 1.002 65 T CB 1.507 70.392 68.868 0.028 0.000 1.127 65 T HN 0.972 nan 8.240 nan 0.000 0.488 66 T N -1.122 113.424 114.554 -0.012 0.000 2.671 66 T HA 0.641 4.948 4.350 -0.073 0.000 0.300 66 T C -1.367 173.315 174.700 -0.030 0.000 1.238 66 T CA -1.259 60.833 62.100 -0.013 0.000 1.020 66 T CB 1.258 70.120 68.868 -0.010 0.000 1.503 66 T HN 0.763 nan 8.240 nan 0.000 0.497 67 K N 0.884 121.269 120.400 -0.025 0.000 2.123 67 K HA 0.527 4.803 4.320 -0.073 0.000 0.259 67 K C 1.285 177.864 176.600 -0.035 0.000 0.960 67 K CA -0.448 55.819 56.287 -0.033 0.000 0.872 67 K CB 1.595 34.081 32.500 -0.023 0.000 1.079 67 K HN 0.727 nan 8.250 nan 0.000 0.440 68 S N 0.132 115.806 115.700 -0.043 0.000 2.423 68 S HA -0.096 4.331 4.470 -0.073 0.000 0.231 68 S C 0.615 175.199 174.600 -0.027 0.000 1.014 68 S CA 0.429 58.605 58.200 -0.041 0.000 0.965 68 S CB -0.257 62.915 63.200 -0.048 0.000 0.785 68 S HN 0.640 nan 8.310 nan 0.000 0.495 69 S N -0.695 114.991 115.700 -0.024 0.000 2.563 69 S HA 0.489 4.915 4.470 -0.073 0.000 0.279 69 S C -3.001 171.590 174.600 -0.016 0.000 1.155 69 S CA -1.151 57.039 58.200 -0.017 0.000 0.928 69 S CB 1.436 64.626 63.200 -0.016 0.000 1.107 69 S HN -0.103 nan 8.310 nan 0.000 0.462 70 P HA -0.235 nan 4.420 nan 0.000 0.218 70 P C 1.702 178.996 177.300 -0.010 0.000 1.147 70 P CA 2.153 65.248 63.100 -0.009 0.000 0.827 70 P CB -0.091 31.606 31.700 -0.006 0.000 0.778 71 S N -1.890 113.804 115.700 -0.011 0.000 2.399 71 S HA -0.066 4.360 4.470 -0.073 0.000 0.231 71 S C 0.972 175.563 174.600 -0.014 0.000 1.022 71 S CA 0.482 58.675 58.200 -0.012 0.000 0.983 71 S CB -1.432 61.761 63.200 -0.012 0.000 0.803 71 S HN -0.075 nan 8.310 nan 0.000 0.480 72 V N 2.824 122.727 119.914 -0.018 0.000 2.585 72 V HA 0.406 4.483 4.120 -0.073 0.000 0.296 72 V C 1.645 177.728 176.094 -0.019 0.000 1.035 72 V CA 0.005 62.291 62.300 -0.022 0.000 1.084 72 V CB -0.123 31.682 31.823 -0.030 0.000 0.953 72 V HN 0.539 nan 8.190 nan 0.000 0.483 73 A N 6.360 129.169 122.820 -0.019 0.000 1.904 73 A HA -0.082 4.195 4.320 -0.073 0.000 0.207 73 A C 1.159 178.734 177.584 -0.014 0.000 1.231 73 A CA 1.590 53.619 52.037 -0.014 0.000 0.655 73 A CB -0.410 18.582 19.000 -0.013 0.000 0.875 73 A HN 0.943 nan 8.150 nan 0.000 0.478 74 K N 0.158 120.549 120.400 -0.016 0.000 2.118 74 K HA 0.313 4.589 4.320 -0.073 0.000 0.240 74 K C -1.278 175.307 176.600 -0.025 0.000 1.035 74 K CA -0.207 56.071 56.287 -0.014 0.000 0.899 74 K CB 0.039 32.532 32.500 -0.011 0.000 1.085 74 K HN 0.233 nan 8.250 nan 0.000 0.498 75 D N 1.085 121.472 120.400 -0.021 0.000 2.371 75 D HA -0.002 4.594 4.640 -0.073 0.000 0.256 75 D C -0.212 176.046 176.300 -0.071 0.000 1.193 75 D CA 0.179 54.158 54.000 -0.035 0.000 0.881 75 D CB 0.712 41.502 40.800 -0.016 0.000 1.143 75 D HN 0.642 nan 8.370 nan 0.000 0.473 76 D N 0.344 120.690 120.400 -0.091 0.000 2.469 76 D HA 0.009 4.605 4.640 -0.073 0.000 0.215 76 D C -0.355 175.843 176.300 -0.170 0.000 1.154 76 D CA -0.180 53.736 54.000 -0.140 0.000 0.832 76 D CB 0.245 40.978 40.800 -0.113 0.000 1.008 76 D HN 0.103 nan 8.370 nan 0.000 0.506 77 T N 1.457 115.928 114.554 -0.139 0.000 2.848 77 T HA 0.387 4.693 4.350 -0.073 0.000 0.285 77 T C -0.550 174.070 174.700 -0.133 0.000 0.995 77 T CA -0.685 61.328 62.100 -0.145 0.000 0.970 77 T CB 2.147 70.953 68.868 -0.103 0.000 0.976 77 T HN -0.020 nan 8.240 nan 0.000 0.441 78 L N 3.425 124.546 121.223 -0.170 0.000 2.309 78 L HA 0.570 4.866 4.340 -0.073 0.000 0.282 78 L C -0.385 176.432 176.870 -0.088 0.000 1.036 78 L CA -0.639 54.127 54.840 -0.124 0.000 0.806 78 L CB 1.678 43.621 42.059 -0.192 0.000 1.220 78 L HN 0.438 nan 8.230 nan 0.000 0.429 79 V N 4.817 124.724 119.914 -0.012 0.000 2.304 79 V HA 0.304 4.380 4.120 -0.073 0.000 0.278 79 V C 0.082 176.239 176.094 0.105 0.000 1.018 79 V CA -0.636 61.678 62.300 0.023 0.000 0.814 79 V CB 1.854 33.695 31.823 0.030 0.000 1.021 79 V HN 0.428 nan 8.190 nan 0.000 0.440 80 V N 4.805 124.817 119.914 0.163 0.000 2.350 80 V HA 0.340 4.416 4.120 -0.073 0.000 0.276 80 V C 1.037 177.293 176.094 0.270 0.000 1.028 80 V CA -0.373 62.103 62.300 0.294 0.000 0.860 80 V CB 0.772 32.896 31.823 0.501 0.000 0.990 80 V HN 1.046 nan 8.190 nan 0.000 0.453 81 N N 4.113 122.950 118.700 0.229 0.000 2.661 81 N HA -0.268 4.428 4.740 -0.073 0.000 0.249 81 N C 0.995 176.600 175.510 0.159 0.000 1.142 81 N CA 2.260 55.426 53.050 0.194 0.000 0.727 81 N CB -0.849 37.807 38.487 0.282 0.000 1.099 81 N HN 1.338 nan 8.380 nan 0.000 0.558 82 G N -2.046 106.844 108.800 0.150 0.000 2.561 82 G HA2 -0.284 3.632 3.960 -0.073 0.000 0.203 82 G HA3 -0.284 3.632 3.960 -0.073 0.000 0.203 82 G C -0.048 174.948 174.900 0.160 0.000 1.101 82 G CA 0.229 45.406 45.100 0.128 0.000 0.711 82 G HN 0.886 nan 8.290 nan 0.000 0.511 83 H N 2.746 121.870 119.070 0.091 0.000 2.972 83 H HA 0.578 5.090 4.556 -0.073 0.000 0.343 83 H C 0.751 176.125 175.328 0.076 0.000 1.054 83 H CA 0.440 56.539 56.048 0.086 0.000 1.412 83 H CB 0.329 30.159 29.762 0.112 0.000 1.385 83 H HN 0.400 nan 8.280 nan 0.000 0.600 84 R N 5.317 125.578 120.500 -0.397 0.000 2.265 84 R HA 0.381 4.677 4.340 -0.073 0.000 0.319 84 R C -0.490 175.463 176.300 -0.579 0.000 1.006 84 R CA -0.586 55.298 56.100 -0.360 0.000 0.880 84 R CB 0.890 31.094 30.300 -0.160 0.000 1.077 84 R HN 0.596 nan 8.270 nan 0.000 0.454 85 I N 4.226 124.572 120.570 -0.375 0.000 2.447 85 I HA 0.197 4.323 4.170 -0.073 0.000 0.287 85 I C -0.639 175.331 176.117 -0.245 0.000 1.023 85 I CA -1.070 60.040 61.300 -0.318 0.000 1.083 85 I CB 1.833 39.634 38.000 -0.332 0.000 1.245 85 I HN 0.262 nan 8.210 nan 0.000 0.434 86 L N 6.819 127.932 121.223 -0.182 0.000 2.350 86 L HA 0.410 4.706 4.340 -0.073 0.000 0.275 86 L C -0.575 176.172 176.870 -0.204 0.000 1.099 86 L CA 0.192 54.934 54.840 -0.164 0.000 0.808 86 L CB 1.046 43.048 42.059 -0.096 0.000 1.149 86 L HN 0.674 nan 8.230 nan 0.000 0.442 87 C N 5.403 124.551 119.300 -0.254 0.000 2.176 87 C HA 0.493 4.909 4.460 -0.073 0.000 0.329 87 C C 0.282 175.153 174.990 -0.199 0.000 1.113 87 C CA -1.124 57.701 59.018 -0.322 0.000 1.562 87 C CB -0.568 26.830 27.740 -0.569 0.000 2.040 87 C HN 0.567 nan 8.230 nan 0.000 0.460 88 V N 3.072 122.914 119.914 -0.120 0.000 2.953 88 V HA 0.265 4.341 4.120 -0.073 0.000 0.304 88 V C 0.377 176.433 176.094 -0.062 0.000 1.073 88 V CA -0.469 61.776 62.300 -0.092 0.000 1.064 88 V CB 1.012 32.773 31.823 -0.104 0.000 1.047 88 V HN 0.692 nan 8.190 nan 0.000 0.478 89 K N 2.330 122.695 120.400 -0.058 0.000 2.237 89 K HA 0.556 4.832 4.320 -0.073 0.000 0.270 89 K C 0.023 176.618 176.600 -0.008 0.000 1.015 89 K CA 0.187 56.461 56.287 -0.021 0.000 0.949 89 K CB 0.881 33.365 32.500 -0.027 0.000 0.976 89 K HN 0.895 nan 8.250 nan 0.000 0.472 90 A N 3.474 126.318 122.820 0.040 0.000 2.386 90 A HA 0.284 4.560 4.320 -0.073 0.000 0.248 90 A C -0.590 177.021 177.584 0.045 0.000 1.082 90 A CA -0.239 51.840 52.037 0.069 0.000 0.789 90 A CB 0.304 19.370 19.000 0.110 0.000 1.025 90 A HN 0.688 nan 8.150 nan 0.000 0.490 91 Q N -0.430 119.410 119.800 0.068 0.000 2.416 91 Q HA 0.384 4.680 4.340 -0.073 0.000 0.279 91 Q C 0.301 176.373 176.000 0.120 0.000 1.101 91 Q CA -0.902 54.931 55.803 0.051 0.000 0.830 91 Q CB 1.728 30.460 28.738 -0.011 0.000 1.402 91 Q HN 0.795 nan 8.270 nan 0.000 0.445 92 R N 0.497 121.052 120.500 0.092 0.000 2.200 92 R HA 0.079 4.375 4.340 -0.073 0.000 0.208 92 R C 0.001 176.422 176.300 0.201 0.000 1.033 92 R CA 0.791 56.965 56.100 0.124 0.000 1.000 92 R CB 0.335 30.676 30.300 0.067 0.000 0.906 92 R HN 0.470 nan 8.270 nan 0.000 0.462 93 N N -0.896 117.870 118.700 0.110 0.000 2.295 93 N HA 0.197 4.893 4.740 -0.073 0.000 0.293 93 N C -2.475 172.947 175.510 -0.147 0.000 1.040 93 N CA -2.059 51.000 53.050 0.015 0.000 0.840 93 N CB 2.285 40.760 38.487 -0.020 0.000 1.468 93 N HN -0.248 nan 8.380 nan 0.000 0.478 94 P HA -0.127 nan 4.420 nan 0.000 0.216 94 P C 0.986 178.107 177.300 -0.300 0.000 1.154 94 P CA 1.778 64.508 63.100 -0.616 0.000 0.865 94 P CB 0.222 31.077 31.700 -1.408 0.000 0.789 95 A N -0.277 122.410 122.820 -0.221 0.000 2.032 95 A HA -0.258 4.019 4.320 -0.073 0.000 0.221 95 A C 1.651 179.164 177.584 -0.119 0.000 1.165 95 A CA 2.308 54.275 52.037 -0.117 0.000 0.645 95 A CB -1.632 17.316 19.000 -0.087 0.000 0.807 95 A HN 0.195 nan 8.150 nan 0.000 0.453 96 D N -0.634 119.685 120.400 -0.136 0.000 2.371 96 D HA 0.070 4.666 4.640 -0.073 0.000 0.221 96 D C 0.246 176.425 176.300 -0.202 0.000 0.986 96 D CA 0.115 54.038 54.000 -0.128 0.000 0.899 96 D CB 0.046 40.793 40.800 -0.089 0.000 0.902 96 D HN 0.208 nan 8.370 nan 0.000 0.530 97 L N 1.668 122.696 121.223 -0.325 0.000 2.397 97 L HA 0.146 4.442 4.340 -0.073 0.000 0.271 97 L C -1.309 175.250 176.870 -0.519 0.000 1.148 97 L CA -1.233 53.239 54.840 -0.614 0.000 0.825 97 L CB 0.346 41.665 42.059 -1.232 0.000 1.117 97 L HN -0.040 nan 8.230 nan 0.000 0.456 98 P HA -0.083 nan 4.420 nan 0.000 0.256 98 P C 1.245 178.537 177.300 -0.013 0.000 1.335 98 P CA 0.320 63.305 63.100 -0.192 0.000 0.808 98 P CB 0.027 31.638 31.700 -0.148 0.000 1.305 99 W N 1.361 122.679 121.300 0.029 0.000 2.278 99 W HA -0.258 4.359 4.660 -0.071 0.000 0.339 99 W C 2.586 179.114 176.519 0.015 0.000 1.348 99 W CA 1.000 58.362 57.345 0.028 0.000 1.289 99 W CB -1.717 27.767 29.460 0.040 0.000 1.124 99 W HN 0.083 nan 8.180 nan 0.000 0.469 100 G N 0.151 109.109 108.800 0.263 0.000 2.442 100 G HA2 -0.257 3.659 3.960 -0.073 0.000 0.219 100 G HA3 -0.257 3.659 3.960 -0.073 0.000 0.219 100 G C 1.298 176.259 174.900 0.101 0.000 1.141 100 G CA 1.321 46.506 45.100 0.142 0.000 0.763 100 G HN 0.259 nan 8.290 nan 0.000 0.554 101 K N -0.317 120.133 120.400 0.083 0.000 2.057 101 K HA -0.018 4.258 4.320 -0.073 0.000 0.207 101 K C 2.174 178.816 176.600 0.069 0.000 1.049 101 K CA 0.847 57.165 56.287 0.052 0.000 0.931 101 K CB -0.253 32.261 32.500 0.022 0.000 0.714 101 K HN 0.182 nan 8.250 nan 0.000 0.440 102 L N -0.292 120.996 121.223 0.108 0.000 2.395 102 L HA 0.075 4.371 4.340 -0.073 0.000 0.218 102 L C 1.297 178.238 176.870 0.118 0.000 1.130 102 L CA 1.349 56.263 54.840 0.122 0.000 0.826 102 L CB -0.642 41.530 42.059 0.188 0.000 0.941 102 L HN 0.515 nan 8.230 nan 0.000 0.451 103 G N -0.732 108.138 108.800 0.117 0.000 2.137 103 G HA2 -0.230 3.686 3.960 -0.073 0.000 0.237 103 G HA3 -0.230 3.686 3.960 -0.073 0.000 0.237 103 G C 0.170 175.123 174.900 0.089 0.000 1.002 103 G CA 0.100 45.253 45.100 0.089 0.000 0.702 103 G HN 0.117 nan 8.290 nan 0.000 0.515 104 V N 1.282 121.268 119.914 0.120 0.000 2.372 104 V HA 0.277 4.353 4.120 -0.073 0.000 0.261 104 V C 1.403 177.464 176.094 -0.055 0.000 1.055 104 V CA 0.687 63.014 62.300 0.044 0.000 0.930 104 V CB 0.746 32.596 31.823 0.047 0.000 1.031 104 V HN 0.687 nan 8.190 nan 0.000 0.479 105 E N 3.994 124.153 120.200 -0.067 0.000 2.102 105 E HA -0.023 4.283 4.350 -0.073 0.000 0.190 105 E C -0.390 175.966 176.600 -0.406 0.000 0.971 105 E CA 0.543 56.816 56.400 -0.212 0.000 0.821 105 E CB 0.060 29.634 29.700 -0.211 0.000 0.777 105 E HN 0.628 nan 8.360 nan 0.000 0.460 106 Y N 1.673 121.871 120.300 -0.169 0.000 2.385 106 Y HA 0.376 4.884 4.550 -0.071 0.000 0.341 106 Y C -0.266 175.431 175.900 -0.339 0.000 0.965 106 Y CA -0.990 56.986 58.100 -0.206 0.000 1.180 106 Y CB 1.748 40.120 38.460 -0.146 0.000 1.139 106 Y HN -0.123 nan 8.280 nan 0.000 0.502 107 V N 5.747 125.445 119.914 -0.360 0.000 2.427 107 V HA 0.472 4.548 4.120 -0.073 0.000 0.286 107 V C -0.528 175.371 176.094 -0.326 0.000 1.034 107 V CA -0.798 61.150 62.300 -0.587 0.000 0.893 107 V CB 0.736 31.899 31.823 -1.100 0.000 0.982 107 V HN 0.554 nan 8.190 nan 0.000 0.452 108 I N 5.701 126.136 120.570 -0.225 0.000 2.281 108 I HA 0.330 4.456 4.170 -0.073 0.000 0.293 108 I C 0.307 176.392 176.117 -0.053 0.000 1.085 108 I CA -0.208 61.034 61.300 -0.097 0.000 1.257 108 I CB 0.704 38.683 38.000 -0.035 0.000 1.430 108 I HN 0.736 nan 8.210 nan 0.000 0.489 109 E N 5.171 125.350 120.200 -0.036 0.000 2.003 109 E HA 0.128 4.434 4.350 -0.073 0.000 0.279 109 E C 0.566 177.247 176.600 0.134 0.000 1.132 109 E CA -0.025 56.422 56.400 0.078 0.000 0.888 109 E CB 0.416 30.191 29.700 0.126 0.000 1.056 109 E HN 0.542 nan 8.360 nan 0.000 0.399 110 S N 1.135 116.927 115.700 0.152 0.000 2.937 110 S HA -0.005 4.421 4.470 -0.073 0.000 0.252 110 S C 1.223 175.898 174.600 0.125 0.000 1.022 110 S CA 0.144 58.420 58.200 0.126 0.000 1.079 110 S CB -0.279 62.975 63.200 0.090 0.000 1.035 110 S HN 0.429 nan 8.310 nan 0.000 0.594 111 T N -1.620 113.037 114.554 0.171 0.000 3.007 111 T HA 0.270 4.576 4.350 -0.073 0.000 0.270 111 T C 1.938 176.664 174.700 0.044 0.000 1.107 111 T CA 1.293 63.464 62.100 0.118 0.000 1.118 111 T CB -0.915 68.032 68.868 0.132 0.000 0.889 111 T HN 1.412 nan 8.240 nan 0.000 0.506 112 G N 0.703 109.541 108.800 0.064 0.000 2.184 112 G HA2 -0.229 3.687 3.960 -0.073 0.000 0.264 112 G HA3 -0.229 3.687 3.960 -0.073 0.000 0.264 112 G C 0.538 175.429 174.900 -0.015 0.000 0.975 112 G CA 0.450 45.568 45.100 0.031 0.000 0.642 112 G HN 0.532 nan 8.290 nan 0.000 0.536 113 L N -0.968 120.194 121.223 -0.101 0.000 2.638 113 L HA 0.532 4.828 4.340 -0.073 0.000 0.232 113 L C 1.047 177.776 176.870 -0.236 0.000 1.099 113 L CA 0.435 55.140 54.840 -0.225 0.000 0.883 113 L CB -0.047 41.778 42.059 -0.389 0.000 1.136 113 L HN 0.155 nan 8.230 nan 0.000 0.492 114 F N -0.675 119.335 119.950 0.100 0.000 2.986 114 F HA 0.221 4.703 4.527 -0.074 0.000 0.297 114 F C 1.819 177.679 175.800 0.101 0.000 1.210 114 F CA -0.238 57.827 58.000 0.109 0.000 1.346 114 F CB -0.955 38.148 39.000 0.172 0.000 1.007 114 F HN -0.113 nan 8.300 nan 0.000 0.512 115 T N -0.010 114.666 114.554 0.202 0.000 2.746 115 T HA -0.075 4.231 4.350 -0.073 0.000 0.267 115 T C 1.409 176.192 174.700 0.138 0.000 1.039 115 T CA 1.028 63.215 62.100 0.145 0.000 1.142 115 T CB -0.183 68.737 68.868 0.087 0.000 0.866 115 T HN 0.316 nan 8.240 nan 0.000 0.444 116 A N 1.764 124.667 122.820 0.139 0.000 2.546 116 A HA 0.153 4.429 4.320 -0.073 0.000 0.243 116 A C 1.592 179.248 177.584 0.120 0.000 1.063 116 A CA -0.015 52.090 52.037 0.114 0.000 0.757 116 A CB 0.097 19.161 19.000 0.107 0.000 0.991 116 A HN 0.427 nan 8.150 nan 0.000 0.503 117 K N 2.450 122.907 120.400 0.095 0.000 2.074 117 K HA -0.208 4.068 4.320 -0.073 0.000 0.209 117 K C 1.971 178.621 176.600 0.083 0.000 1.048 117 K CA 1.782 58.125 56.287 0.093 0.000 0.926 117 K CB -0.275 32.274 32.500 0.082 0.000 0.713 117 K HN 0.794 nan 8.250 nan 0.000 0.444 118 A N 1.133 123.996 122.820 0.072 0.000 1.858 118 A HA -0.128 4.149 4.320 -0.073 0.000 0.216 118 A C 2.386 179.998 177.584 0.046 0.000 1.190 118 A CA 2.058 54.127 52.037 0.054 0.000 0.617 118 A CB -1.010 18.020 19.000 0.049 0.000 0.827 118 A HN 0.521 nan 8.150 nan 0.000 0.443 119 A N -0.037 122.832 122.820 0.081 0.000 1.865 119 A HA 0.083 4.359 4.320 -0.073 0.000 0.217 119 A C 2.481 180.045 177.584 -0.033 0.000 1.191 119 A CA 2.443 54.537 52.037 0.095 0.000 0.623 119 A CB -1.237 17.928 19.000 0.275 0.000 0.826 119 A HN 1.285 nan 8.150 nan 0.000 0.444 120 A N -0.502 122.356 122.820 0.063 0.000 2.186 120 A HA -0.141 4.136 4.320 -0.073 0.000 0.219 120 A C 1.752 179.360 177.584 0.039 0.000 1.159 120 A CA 1.571 53.650 52.037 0.071 0.000 0.680 120 A CB -0.565 18.544 19.000 0.182 0.000 0.787 120 A HN 0.713 nan 8.150 nan 0.000 0.467 121 E N -0.611 119.586 120.200 -0.005 0.000 2.106 121 E HA -0.080 4.226 4.350 -0.073 0.000 0.192 121 E C 2.180 178.749 176.600 -0.052 0.000 0.984 121 E CA 0.538 56.939 56.400 0.001 0.000 0.806 121 E CB -0.390 29.313 29.700 0.004 0.000 0.750 121 E HN 0.616 nan 8.360 nan 0.000 0.458 122 G N 1.686 110.386 108.800 -0.167 0.000 2.596 122 G HA2 -0.330 3.586 3.960 -0.073 0.000 0.223 122 G HA3 -0.330 3.586 3.960 -0.073 0.000 0.223 122 G C 1.218 176.030 174.900 -0.147 0.000 1.120 122 G CA 1.297 46.268 45.100 -0.215 0.000 0.752 122 G HN 0.331 nan 8.290 nan 0.000 0.596 123 H N 0.197 119.265 119.070 -0.002 0.000 2.422 123 H HA 0.002 4.515 4.556 -0.072 0.000 0.298 123 H C 2.710 178.129 175.328 0.151 0.000 1.098 123 H CA 1.187 57.346 56.048 0.185 0.000 1.315 123 H CB -0.183 29.651 29.762 0.120 0.000 1.382 123 H HN 0.349 nan 8.280 nan 0.000 0.523 124 L N 0.178 121.488 121.223 0.145 0.000 2.072 124 L HA -0.122 4.174 4.340 -0.073 0.000 0.205 124 L C 2.692 179.593 176.870 0.052 0.000 1.079 124 L CA 0.969 55.850 54.840 0.068 0.000 0.752 124 L CB -0.237 41.830 42.059 0.013 0.000 0.906 124 L HN 0.111 nan 8.230 nan 0.000 0.436 125 R N 0.093 120.610 120.500 0.029 0.000 2.152 125 R HA -0.087 4.209 4.340 -0.073 0.000 0.232 125 R C 2.213 178.532 176.300 0.031 0.000 1.117 125 R CA 1.143 57.248 56.100 0.009 0.000 0.981 125 R CB -0.686 29.602 30.300 -0.019 0.000 0.870 125 R HN 0.399 nan 8.270 nan 0.000 0.451 126 G N -0.945 107.903 108.800 0.080 0.000 2.650 126 G HA2 0.138 4.055 3.960 -0.073 0.000 0.214 126 G HA3 0.138 4.055 3.960 -0.073 0.000 0.214 126 G C 0.919 175.916 174.900 0.162 0.000 1.136 126 G CA 0.632 45.792 45.100 0.100 0.000 0.789 126 G HN 0.499 nan 8.290 nan 0.000 0.536 127 G N -1.043 107.851 108.800 0.157 0.000 2.617 127 G HA2 0.185 4.101 3.960 -0.073 0.000 0.197 127 G HA3 0.185 4.101 3.960 -0.073 0.000 0.197 127 G C 0.614 175.572 174.900 0.097 0.000 1.017 127 G CA 0.075 45.251 45.100 0.128 0.000 0.713 127 G HN 1.201 nan 8.290 nan 0.000 0.481 128 A N 0.775 123.673 122.820 0.131 0.000 2.520 128 A HA 0.590 4.866 4.320 -0.073 0.000 0.245 128 A C 1.274 178.808 177.584 -0.083 0.000 1.072 128 A CA 0.965 52.970 52.037 -0.053 0.000 0.761 128 A CB 0.094 18.973 19.000 -0.202 0.000 1.004 128 A HN 0.500 nan 8.150 nan 0.000 0.499 129 R N 0.653 121.046 120.500 -0.180 0.000 2.276 129 R HA 0.095 4.391 4.340 -0.073 0.000 0.196 129 R C -0.245 175.950 176.300 -0.174 0.000 0.961 129 R CA 0.629 56.630 56.100 -0.164 0.000 1.024 129 R CB 0.139 30.323 30.300 -0.194 0.000 0.940 129 R HN 0.519 nan 8.270 nan 0.000 0.480 130 K N 0.327 120.559 120.400 -0.280 0.000 2.551 130 K HA 0.403 4.679 4.320 -0.073 0.000 0.269 130 K C -1.416 175.111 176.600 -0.122 0.000 0.949 130 K CA -0.719 55.464 56.287 -0.173 0.000 0.849 130 K CB 2.925 35.244 32.500 -0.302 0.000 1.411 130 K HN -0.261 nan 8.250 nan 0.000 0.432 131 V N 1.321 121.226 119.914 -0.016 0.000 2.668 131 V HA 0.401 4.477 4.120 -0.073 0.000 0.304 131 V C -0.789 175.311 176.094 0.009 0.000 1.071 131 V CA -0.973 61.306 62.300 -0.036 0.000 0.894 131 V CB 2.254 34.084 31.823 0.012 0.000 1.008 131 V HN 0.448 nan 8.190 nan 0.000 0.425 132 V N 5.938 125.842 119.914 -0.016 0.000 2.357 132 V HA 0.481 4.557 4.120 -0.073 0.000 0.284 132 V C -0.068 176.039 176.094 0.021 0.000 1.018 132 V CA -0.380 61.918 62.300 -0.004 0.000 0.841 132 V CB 1.705 33.505 31.823 -0.039 0.000 0.991 132 V HN 0.703 nan 8.190 nan 0.000 0.437 133 I N 4.537 125.141 120.570 0.056 0.000 2.322 133 I HA 0.155 4.281 4.170 -0.073 0.000 0.292 133 I C 1.100 177.286 176.117 0.115 0.000 1.060 133 I CA 0.005 61.363 61.300 0.096 0.000 1.309 133 I CB 1.465 39.532 38.000 0.113 0.000 1.415 133 I HN 0.716 nan 8.210 nan 0.000 0.492 134 S N 5.320 121.103 115.700 0.139 0.000 3.593 134 S HA 0.571 4.998 4.470 -0.073 0.000 0.224 134 S C 0.171 174.928 174.600 0.262 0.000 1.333 134 S CA -0.243 58.107 58.200 0.250 0.000 1.164 134 S CB -0.446 62.891 63.200 0.228 0.000 1.281 134 S HN 0.801 nan 8.310 nan 0.000 0.457 135 A N 0.740 123.677 122.820 0.196 0.000 2.452 135 A HA 0.642 4.918 4.320 -0.073 0.000 0.294 135 A C -3.405 174.224 177.584 0.075 0.000 1.010 135 A CA -1.418 50.665 52.037 0.077 0.000 0.613 135 A CB -0.214 18.805 19.000 0.032 0.000 1.363 135 A HN 0.304 nan 8.150 nan 0.000 0.463 136 P HA 0.437 nan 4.420 nan 0.000 0.265 136 P C -0.283 177.044 177.300 0.045 0.000 1.193 136 P CA 0.729 63.850 63.100 0.035 0.000 0.765 136 P CB 0.936 32.643 31.700 0.011 0.000 0.823 137 A N 2.450 125.298 122.820 0.048 0.000 2.387 137 A HA 0.821 5.097 4.320 -0.073 0.000 0.303 137 A C -0.166 177.446 177.584 0.047 0.000 1.145 137 A CA -0.249 51.822 52.037 0.057 0.000 0.801 137 A CB 1.192 20.234 19.000 0.069 0.000 1.342 137 A HN 0.533 nan 8.150 nan 0.000 0.440 138 S N -1.463 114.270 115.700 0.054 0.000 2.811 138 S HA 0.752 5.178 4.470 -0.073 0.000 0.311 138 S C 0.594 175.225 174.600 0.053 0.000 1.152 138 S CA 0.082 58.309 58.200 0.046 0.000 0.864 138 S CB 0.945 64.169 63.200 0.040 0.000 1.226 138 S HN 2.666 nan 8.310 nan 0.000 0.541 139 G N -0.517 108.310 108.800 0.046 0.000 2.147 139 G HA2 0.298 4.214 3.960 -0.073 0.000 0.244 139 G HA3 0.298 4.214 3.960 -0.073 0.000 0.244 139 G C 1.204 176.135 174.900 0.052 0.000 1.005 139 G CA 0.515 45.645 45.100 0.049 0.000 0.713 139 G HN 2.469 nan 8.290 nan 0.000 0.515 140 G N -1.794 107.035 108.800 0.047 0.000 2.248 140 G HA2 0.286 4.202 3.960 -0.073 0.000 0.263 140 G HA3 0.286 4.202 3.960 -0.073 0.000 0.263 140 G C 0.468 175.403 174.900 0.059 0.000 1.082 140 G CA 0.975 46.105 45.100 0.050 0.000 0.863 140 G HN 2.282 nan 8.290 nan 0.000 0.495 141 A N -0.277 122.573 122.820 0.051 0.000 2.301 141 A HA 0.780 5.057 4.320 -0.073 0.000 0.312 141 A C 0.492 178.080 177.584 0.007 0.000 1.182 141 A CA -0.335 51.732 52.037 0.050 0.000 0.826 141 A CB 0.863 19.899 19.000 0.060 0.000 1.134 141 A HN 0.685 nan 8.150 nan 0.000 0.501 142 K N 1.722 122.097 120.400 -0.041 0.000 2.412 142 K HA 0.229 4.505 4.320 -0.073 0.000 0.284 142 K C -0.315 176.230 176.600 -0.092 0.000 1.046 142 K CA 0.740 56.929 56.287 -0.162 0.000 0.999 142 K CB -0.084 32.094 32.500 -0.536 0.000 0.941 142 K HN 0.570 nan 8.250 nan 0.000 0.474 143 T N 5.976 120.491 114.554 -0.065 0.000 2.744 143 T HA 0.437 4.744 4.350 -0.073 0.000 0.291 143 T C -0.424 174.255 174.700 -0.035 0.000 0.957 143 T CA -0.543 61.539 62.100 -0.029 0.000 1.002 143 T CB 0.210 69.072 68.868 -0.010 0.000 0.919 143 T HN 0.391 nan 8.240 nan 0.000 0.468 144 L N 3.407 124.615 121.223 -0.025 0.000 2.365 144 L HA 0.721 5.017 4.340 -0.073 0.000 0.273 144 L C -0.730 176.122 176.870 -0.031 0.000 1.000 144 L CA -1.104 53.725 54.840 -0.018 0.000 0.819 144 L CB 2.144 44.203 42.059 -0.001 0.000 1.284 144 L HN 0.311 nan 8.230 nan 0.000 0.418 145 V N 3.956 123.848 119.914 -0.038 0.000 2.443 145 V HA 0.343 4.419 4.120 -0.073 0.000 0.293 145 V C 0.205 176.242 176.094 -0.096 0.000 1.021 145 V CA -0.691 61.570 62.300 -0.064 0.000 0.848 145 V CB 1.742 33.532 31.823 -0.055 0.000 0.998 145 V HN 0.650 nan 8.190 nan 0.000 0.424 146 M N 3.294 122.780 119.600 -0.189 0.000 2.261 146 M HA 0.185 4.621 4.480 -0.073 0.000 0.350 146 M C 1.516 177.671 176.300 -0.243 0.000 1.343 146 M CA 1.398 56.468 55.300 -0.383 0.000 1.003 146 M CB -0.790 31.563 32.600 -0.411 0.000 1.848 146 M HN 1.074 nan 8.290 nan 0.000 0.456 147 G N 2.571 111.236 108.800 -0.224 0.000 2.179 147 G HA2 -0.209 3.707 3.960 -0.073 0.000 0.260 147 G HA3 -0.209 3.707 3.960 -0.073 0.000 0.260 147 G C 0.564 175.495 174.900 0.051 0.000 0.977 147 G CA 0.399 45.509 45.100 0.017 0.000 0.641 147 G HN 0.558 nan 8.290 nan 0.000 0.533 148 V N 0.219 120.092 119.914 -0.068 0.000 2.948 148 V HA 0.254 4.330 4.120 -0.073 0.000 0.234 148 V C 1.412 177.294 176.094 -0.355 0.000 1.205 148 V CA 1.687 63.733 62.300 -0.423 0.000 1.234 148 V CB 0.383 32.027 31.823 -0.299 0.000 1.020 148 V HN 0.744 nan 8.190 nan 0.000 0.491 149 N N 0.019 118.642 118.700 -0.129 0.000 2.261 149 N HA 0.003 4.699 4.740 -0.073 0.000 0.241 149 N C 0.901 176.379 175.510 -0.052 0.000 1.374 149 N CA 0.467 53.461 53.050 -0.094 0.000 0.802 149 N CB -0.922 37.521 38.487 -0.073 0.000 1.339 149 N HN 0.699 nan 8.380 nan 0.000 0.498 150 H N -1.334 117.632 119.070 -0.173 0.000 2.521 150 H HA 0.094 4.607 4.556 -0.071 0.000 0.286 150 H C 0.742 176.060 175.328 -0.017 0.000 1.034 150 H CA 1.287 57.227 56.048 -0.180 0.000 1.278 150 H CB -0.495 29.001 29.762 -0.443 0.000 1.386 150 H HN 0.416 nan 8.280 nan 0.000 0.567 151 H N -0.019 118.769 119.070 -0.470 0.000 2.556 151 H HA 0.050 4.563 4.556 -0.072 0.000 0.268 151 H C 1.077 176.415 175.328 0.016 0.000 0.996 151 H CA 0.184 56.116 56.048 -0.194 0.000 1.157 151 H CB 0.318 29.911 29.762 -0.282 0.000 1.355 151 H HN 0.565 nan 8.280 nan 0.000 0.597 152 E N 0.279 120.572 120.200 0.155 0.000 2.465 152 E HA -0.051 4.255 4.350 -0.073 0.000 0.191 152 E C -0.580 176.187 176.600 0.279 0.000 1.053 152 E CA -0.338 56.158 56.400 0.160 0.000 0.869 152 E CB 0.322 30.080 29.700 0.096 0.000 0.977 152 E HN 0.356 nan 8.360 nan 0.000 0.483 153 Y N 1.824 122.252 120.300 0.213 0.000 2.436 153 Y HA 0.095 4.601 4.550 -0.072 0.000 0.336 153 Y C -0.272 175.774 175.900 0.243 0.000 1.049 153 Y CA -0.742 57.538 58.100 0.299 0.000 1.294 153 Y CB 0.273 38.889 38.460 0.261 0.000 1.179 153 Y HN -0.165 nan 8.280 nan 0.000 0.520 154 N N 9.129 127.661 118.700 -0.280 0.000 2.527 154 N HA 0.227 4.923 4.740 -0.073 0.000 0.236 154 N C -2.178 172.746 175.510 -0.976 0.000 0.999 154 N CA -2.035 50.606 53.050 -0.681 0.000 0.935 154 N CB 1.573 39.572 38.487 -0.813 0.000 1.132 154 N HN 0.419 nan 8.380 nan 0.000 0.511 155 P HA -0.178 nan 4.420 nan 0.000 0.218 155 P C 0.158 177.199 177.300 -0.431 0.000 1.165 155 P CA 1.674 64.416 63.100 -0.598 0.000 0.922 155 P CB 0.113 31.644 31.700 -0.281 0.000 0.794 156 S N -2.095 113.400 115.700 -0.343 0.000 3.334 156 S HA 0.469 4.895 4.470 -0.073 0.000 0.188 156 S C 0.443 174.886 174.600 -0.262 0.000 1.404 156 S CA -0.150 57.928 58.200 -0.204 0.000 1.040 156 S CB 0.276 63.431 63.200 -0.075 0.000 1.352 156 S HN 0.075 nan 8.310 nan 0.000 0.501 157 E N 1.393 121.280 120.200 -0.522 0.000 1.374 157 E HA -0.007 4.299 4.350 -0.073 0.000 0.215 157 E C -0.847 175.535 176.600 -0.363 0.000 1.048 157 E CA -0.012 56.168 56.400 -0.367 0.000 1.129 157 E CB -0.319 29.070 29.700 -0.518 0.000 4.608 157 E HN 0.770 nan 8.360 nan 0.000 0.729 158 H N 0.293 119.111 119.070 -0.419 0.000 2.683 158 H HA 0.366 4.878 4.556 -0.073 0.000 0.270 158 H C -0.406 174.822 175.328 -0.168 0.000 1.201 158 H CA -0.328 55.632 56.048 -0.147 0.000 1.277 158 H CB 0.705 30.511 29.762 0.072 0.000 1.400 158 H HN 0.186 nan 8.280 nan 0.000 0.504 159 H N 0.872 120.075 119.070 0.222 0.000 2.705 159 H HA 0.217 4.729 4.556 -0.072 0.000 0.269 159 H C -0.087 175.314 175.328 0.122 0.000 0.998 159 H CA 0.026 56.164 56.048 0.149 0.000 1.193 159 H CB 1.020 30.822 29.762 0.067 0.000 1.485 159 H HN 0.224 nan 8.280 nan 0.000 0.521 160 V N 2.430 122.482 119.914 0.231 0.000 2.439 160 V HA 0.268 4.345 4.120 -0.073 0.000 0.277 160 V C -0.327 175.840 176.094 0.122 0.000 1.008 160 V CA -0.845 61.549 62.300 0.155 0.000 0.846 160 V CB 1.422 33.332 31.823 0.145 0.000 1.031 160 V HN 0.190 nan 8.190 nan 0.000 0.441 161 V N 1.715 121.682 119.914 0.087 0.000 3.177 161 V HA 0.939 5.015 4.120 -0.073 0.000 0.319 161 V C -0.002 176.113 176.094 0.036 0.000 1.125 161 V CA -0.685 61.640 62.300 0.043 0.000 1.029 161 V CB 2.118 33.949 31.823 0.012 0.000 1.119 161 V HN 0.677 nan 8.190 nan 0.000 0.452 162 S N -0.147 115.566 115.700 0.021 0.000 2.526 162 S HA 0.482 4.908 4.470 -0.073 0.000 0.293 162 S C 0.051 174.670 174.600 0.032 0.000 1.092 162 S CA -0.512 57.713 58.200 0.042 0.000 0.980 162 S CB 1.516 64.744 63.200 0.047 0.000 1.048 162 S HN 0.923 nan 8.310 nan 0.000 0.483 163 N N 2.498 121.240 118.700 0.069 0.000 2.230 163 N HA 0.464 5.160 4.740 -0.073 0.000 0.202 163 N C 0.442 176.058 175.510 0.176 0.000 1.119 163 N CA 0.814 53.895 53.050 0.052 0.000 0.851 163 N CB 0.146 38.600 38.487 -0.055 0.000 0.990 163 N HN 1.036 nan 8.380 nan 0.000 0.497 164 A N -0.824 122.090 122.820 0.156 0.000 6.215 164 A HA -0.147 4.129 4.320 -0.073 0.000 0.239 164 A C 0.324 177.994 177.584 0.144 0.000 2.274 164 A CA 0.483 52.596 52.037 0.126 0.000 0.700 164 A CB -2.082 16.971 19.000 0.088 0.000 0.946 164 A HN 0.706 nan 8.150 nan 0.000 0.354 165 S N -1.642 114.076 115.700 0.030 0.000 2.758 165 S HA 0.549 4.975 4.470 -0.073 0.000 0.292 165 S C 1.407 175.929 174.600 -0.130 0.000 1.131 165 S CA 0.045 58.157 58.200 -0.145 0.000 0.997 165 S CB 0.884 64.031 63.200 -0.088 0.000 1.111 165 S HN 2.104 nan 8.310 nan 0.000 0.552 166 C N 0.064 119.232 119.300 -0.220 0.000 2.453 166 C HA 0.008 4.424 4.460 -0.073 0.000 0.277 166 C C 2.752 177.732 174.990 -0.017 0.000 1.262 166 C CA 0.932 59.975 59.018 0.041 0.000 1.718 166 C CB -2.281 25.598 27.740 0.232 0.000 2.031 166 C HN 0.933 nan 8.230 nan 0.000 0.480 167 T N 1.543 116.086 114.554 -0.019 0.000 2.708 167 T HA -0.163 4.143 4.350 -0.073 0.000 0.266 167 T C 1.834 176.411 174.700 -0.204 0.000 1.037 167 T CA 2.373 64.357 62.100 -0.192 0.000 1.146 167 T CB -0.783 68.100 68.868 0.025 0.000 0.865 167 T HN 0.638 nan 8.240 nan 0.000 0.435 168 T N 2.314 116.814 114.554 -0.090 0.000 2.833 168 T HA -0.073 4.233 4.350 -0.073 0.000 0.269 168 T C 1.883 176.541 174.700 -0.071 0.000 1.054 168 T CA 0.735 62.795 62.100 -0.067 0.000 1.135 168 T CB -0.304 68.550 68.868 -0.024 0.000 0.869 168 T HN 0.346 nan 8.240 nan 0.000 0.466 169 N N 0.191 118.864 118.700 -0.045 0.000 2.512 169 N HA -0.026 4.670 4.740 -0.073 0.000 0.183 169 N C 1.862 177.312 175.510 -0.100 0.000 1.073 169 N CA 0.391 53.428 53.050 -0.022 0.000 0.911 169 N CB -0.121 38.428 38.487 0.104 0.000 0.964 169 N HN 0.405 nan 8.380 nan 0.000 0.447 170 C N -0.285 118.866 119.300 -0.248 0.000 2.520 170 C HA 0.252 4.668 4.460 -0.073 0.000 0.291 170 C C 2.546 177.422 174.990 -0.190 0.000 1.364 170 C CA -0.256 58.574 59.018 -0.313 0.000 1.781 170 C CB -0.980 26.274 27.740 -0.811 0.000 2.171 170 C HN 0.324 nan 8.230 nan 0.000 0.516 171 L N 1.300 122.411 121.223 -0.187 0.000 2.023 171 L HA 0.037 4.333 4.340 -0.073 0.000 0.205 171 L C 2.932 179.751 176.870 -0.086 0.000 1.073 171 L CA 1.820 56.586 54.840 -0.124 0.000 0.745 171 L CB -0.848 41.145 42.059 -0.110 0.000 0.900 171 L HN 0.455 nan 8.230 nan 0.000 0.435 172 A N 0.816 123.594 122.820 -0.070 0.000 1.881 172 A HA -0.230 4.047 4.320 -0.073 0.000 0.219 172 A C -0.157 177.429 177.584 0.002 0.000 1.215 172 A CA 2.368 54.382 52.037 -0.038 0.000 0.648 172 A CB -2.098 16.875 19.000 -0.046 0.000 0.832 172 A HN 0.357 nan 8.150 nan 0.000 0.455 173 P HA -0.159 nan 4.420 nan 0.000 0.216 173 P C 1.393 178.713 177.300 0.034 0.000 1.153 173 P CA 1.097 64.228 63.100 0.051 0.000 0.858 173 P CB -0.096 31.614 31.700 0.018 0.000 0.789 174 I N -1.116 119.435 120.570 -0.032 0.000 2.142 174 I HA -0.163 3.964 4.170 -0.073 0.000 0.240 174 I C 2.273 178.322 176.117 -0.112 0.000 1.078 174 I CA 1.617 62.862 61.300 -0.092 0.000 1.343 174 I CB -1.583 36.347 38.000 -0.117 0.000 1.046 174 I HN -0.128 nan 8.210 nan 0.000 0.405 175 V N 0.507 120.362 119.914 -0.099 0.000 2.343 175 V HA -0.298 3.778 4.120 -0.073 0.000 0.247 175 V C 2.586 178.682 176.094 0.004 0.000 1.051 175 V CA 1.901 64.136 62.300 -0.108 0.000 1.036 175 V CB -1.116 30.654 31.823 -0.088 0.000 0.654 175 V HN 0.507 nan 8.190 nan 0.000 0.451 176 H N -0.209 118.838 119.070 -0.038 0.000 2.352 176 H HA -0.154 4.356 4.556 -0.076 0.000 0.299 176 H C 2.231 177.594 175.328 0.059 0.000 1.097 176 H CA 1.971 58.028 56.048 0.016 0.000 1.311 176 H CB 0.280 30.067 29.762 0.040 0.000 1.377 176 H HN 0.306 nan 8.280 nan 0.000 0.504 177 V N 1.158 121.060 119.914 -0.020 0.000 2.453 177 V HA -0.220 3.857 4.120 -0.073 0.000 0.247 177 V C 2.806 178.932 176.094 0.053 0.000 1.048 177 V CA 1.075 63.365 62.300 -0.016 0.000 1.049 177 V CB -0.407 31.403 31.823 -0.022 0.000 0.672 177 V HN 0.364 nan 8.190 nan 0.000 0.457 178 L N -0.599 120.642 121.223 0.030 0.000 2.046 178 L HA -0.151 4.145 4.340 -0.073 0.000 0.208 178 L C 2.446 179.405 176.870 0.149 0.000 1.077 178 L CA 1.241 56.163 54.840 0.136 0.000 0.747 178 L CB -0.524 41.466 42.059 -0.115 0.000 0.896 178 L HN 0.197 nan 8.230 nan 0.000 0.432 179 V N -0.241 119.697 119.914 0.039 0.000 2.346 179 V HA -0.248 3.828 4.120 -0.073 0.000 0.244 179 V C 2.454 178.524 176.094 -0.041 0.000 1.037 179 V CA 1.632 63.944 62.300 0.019 0.000 1.029 179 V CB -0.364 31.480 31.823 0.035 0.000 0.663 179 V HN 0.395 nan 8.190 nan 0.000 0.454 180 K N -0.191 120.143 120.400 -0.110 0.000 2.211 180 K HA -0.150 4.126 4.320 -0.073 0.000 0.203 180 K C 1.739 178.243 176.600 -0.160 0.000 1.050 180 K CA 1.123 57.301 56.287 -0.181 0.000 0.945 180 K CB 0.068 32.347 32.500 -0.368 0.000 0.732 180 K HN 0.378 nan 8.250 nan 0.000 0.451 181 E N -0.760 119.366 120.200 -0.124 0.000 2.479 181 E HA 0.032 4.339 4.350 -0.073 0.000 0.193 181 E C 0.809 177.121 176.600 -0.480 0.000 1.049 181 E CA 0.683 56.942 56.400 -0.235 0.000 0.870 181 E CB 0.897 30.525 29.700 -0.119 0.000 0.944 181 E HN 0.562 nan 8.360 nan 0.000 0.492 182 G N 0.917 109.525 108.800 -0.321 0.000 2.157 182 G HA2 -0.299 3.617 3.960 -0.073 0.000 0.248 182 G HA3 -0.299 3.617 3.960 -0.073 0.000 0.248 182 G C 0.677 175.407 174.900 -0.282 0.000 0.979 182 G CA 0.308 45.229 45.100 -0.298 0.000 0.650 182 G HN 0.258 nan 8.290 nan 0.000 0.529 183 F N 1.089 121.051 119.950 0.019 0.000 2.179 183 F HA 0.416 4.898 4.527 -0.076 0.000 0.292 183 F C 2.105 177.966 175.800 0.102 0.000 1.089 183 F CA 1.689 59.729 58.000 0.066 0.000 1.295 183 F CB -0.579 38.471 39.000 0.083 0.000 1.041 183 F HN 1.069 nan 8.300 nan 0.000 0.487 184 G N 0.214 109.164 108.800 0.250 0.000 2.755 184 G HA2 -0.045 3.871 3.960 -0.073 0.000 0.686 184 G HA3 -0.045 3.871 3.960 -0.073 0.000 0.686 184 G C -1.275 173.768 174.900 0.238 0.000 1.427 184 G CA -0.651 44.555 45.100 0.177 0.000 0.873 184 G HN 0.224 nan 8.290 nan 0.000 0.580 185 V N 2.468 122.481 119.914 0.165 0.000 2.443 185 V HA 0.397 4.473 4.120 -0.073 0.000 0.293 185 V C 1.039 177.228 176.094 0.158 0.000 1.021 185 V CA -0.387 62.034 62.300 0.201 0.000 0.848 185 V CB 1.409 33.271 31.823 0.066 0.000 0.998 185 V HN 0.895 nan 8.190 nan 0.000 0.424 186 Q N 2.136 122.044 119.800 0.180 0.000 2.107 186 Q HA 0.114 4.410 4.340 -0.073 0.000 0.195 186 Q C 0.600 176.661 176.000 0.103 0.000 0.964 186 Q CA 1.312 57.186 55.803 0.118 0.000 0.833 186 Q CB 0.604 29.405 28.738 0.105 0.000 0.910 186 Q HN 0.893 nan 8.270 nan 0.000 0.465 187 T N -2.557 112.071 114.554 0.124 0.000 2.894 187 T HA 0.713 5.019 4.350 -0.073 0.000 0.309 187 T C -0.523 174.251 174.700 0.123 0.000 1.208 187 T CA -0.635 61.524 62.100 0.098 0.000 1.016 187 T CB 2.230 71.146 68.868 0.080 0.000 1.192 187 T HN 0.208 nan 8.240 nan 0.000 0.491 188 G N 0.872 109.724 108.800 0.086 0.000 2.766 188 G HA2 0.600 4.516 3.960 -0.073 0.000 0.297 188 G HA3 0.600 4.516 3.960 -0.073 0.000 0.297 188 G C -1.883 173.045 174.900 0.046 0.000 1.431 188 G CA -0.871 44.282 45.100 0.088 0.000 1.042 188 G HN 0.867 nan 8.290 nan 0.000 0.542 189 L N 1.686 122.933 121.223 0.040 0.000 2.362 189 L HA 0.727 5.023 4.340 -0.073 0.000 0.275 189 L C -0.043 176.845 176.870 0.029 0.000 0.998 189 L CA -1.011 53.849 54.840 0.032 0.000 0.820 189 L CB 2.249 44.332 42.059 0.041 0.000 1.270 189 L HN 0.779 nan 8.230 nan 0.000 0.415 190 M N 1.623 121.237 119.600 0.023 0.000 2.465 190 M HA 0.704 5.140 4.480 -0.073 0.000 0.316 190 M C -1.003 175.323 176.300 0.044 0.000 1.121 190 M CA 0.071 55.384 55.300 0.023 0.000 0.934 190 M CB 2.215 34.815 32.600 -0.000 0.000 1.692 190 M HN 0.271 nan 8.290 nan 0.000 0.444 191 T N 1.639 116.232 114.554 0.065 0.000 2.881 191 T HA 0.559 4.865 4.350 -0.073 0.000 0.290 191 T C -1.128 173.642 174.700 0.116 0.000 1.000 191 T CA -0.593 61.581 62.100 0.123 0.000 0.978 191 T CB 1.642 70.626 68.868 0.193 0.000 0.997 191 T HN 0.815 nan 8.240 nan 0.000 0.443 192 T N 3.415 118.060 114.554 0.151 0.000 2.770 192 T HA 0.550 4.856 4.350 -0.073 0.000 0.283 192 T C -0.412 174.412 174.700 0.205 0.000 0.988 192 T CA -0.660 61.540 62.100 0.166 0.000 0.957 192 T CB -0.141 68.869 68.868 0.236 0.000 0.930 192 T HN 0.309 nan 8.240 nan 0.000 0.443 193 I N 6.626 127.259 120.570 0.104 0.000 2.347 193 I HA 0.274 4.400 4.170 -0.073 0.000 0.294 193 I C 0.635 176.795 176.117 0.072 0.000 1.090 193 I CA -0.165 61.191 61.300 0.094 0.000 1.314 193 I CB 0.058 38.034 38.000 -0.040 0.000 1.423 193 I HN 0.565 nan 8.210 nan 0.000 0.503 194 H N 5.161 124.262 119.070 0.052 0.000 2.466 194 H HA 0.438 4.952 4.556 -0.070 0.000 0.338 194 H C -0.212 175.112 175.328 -0.008 0.000 1.091 194 H CA -0.495 55.558 56.048 0.009 0.000 1.207 194 H CB 1.786 31.575 29.762 0.046 0.000 1.466 194 H HN 0.617 nan 8.280 nan 0.000 0.493 195 S N 4.233 119.887 115.700 -0.076 0.000 2.585 195 S HA 0.109 4.535 4.470 -0.073 0.000 0.273 195 S C 0.046 174.691 174.600 0.075 0.000 1.339 195 S CA -0.741 57.395 58.200 -0.106 0.000 1.028 195 S CB 0.212 63.241 63.200 -0.286 0.000 0.906 195 S HN 0.495 nan 8.310 nan 0.000 0.528 196 Y N 0.681 121.057 120.300 0.127 0.000 2.546 196 Y HA 0.482 4.990 4.550 -0.070 0.000 0.351 196 Y C 0.739 176.702 175.900 0.106 0.000 1.266 196 Y CA -0.414 57.752 58.100 0.110 0.000 1.487 196 Y CB -0.564 37.936 38.460 0.067 0.000 1.365 196 Y HN 0.905 nan 8.280 nan 0.000 0.642 197 T N -2.596 112.152 114.554 0.322 0.000 2.858 197 T HA 0.678 4.984 4.350 -0.073 0.000 0.285 197 T C 0.939 175.739 174.700 0.167 0.000 1.052 197 T CA -0.645 61.583 62.100 0.213 0.000 1.009 197 T CB 1.271 70.219 68.868 0.132 0.000 1.241 197 T HN 0.936 nan 8.240 nan 0.000 0.542 198 A N 0.638 123.527 122.820 0.115 0.000 2.024 198 A HA -0.014 4.262 4.320 -0.073 0.000 0.220 198 A C 2.285 179.900 177.584 0.052 0.000 1.164 198 A CA 2.290 54.374 52.037 0.079 0.000 0.643 198 A CB -1.706 17.329 19.000 0.059 0.000 0.806 198 A HN 1.154 nan 8.150 nan 0.000 0.451 199 T N -2.526 112.055 114.554 0.045 0.000 3.113 199 T HA 0.116 4.422 4.350 -0.073 0.000 0.256 199 T C 0.903 175.618 174.700 0.025 0.000 1.131 199 T CA 0.310 62.427 62.100 0.027 0.000 1.074 199 T CB -0.143 68.736 68.868 0.017 0.000 0.944 199 T HN 0.594 nan 8.240 nan 0.000 0.516 200 Q N 0.653 120.474 119.800 0.034 0.000 2.189 200 Q HA 0.571 4.867 4.340 -0.073 0.000 0.193 200 Q C -0.725 175.266 176.000 -0.015 0.000 1.034 200 Q CA -0.562 55.251 55.803 0.017 0.000 1.062 200 Q CB 0.804 29.565 28.738 0.038 0.000 1.118 200 Q HN 0.286 nan 8.270 nan 0.000 0.569 201 K N -0.659 119.717 120.400 -0.040 0.000 2.426 201 K HA 0.194 4.470 4.320 -0.073 0.000 0.251 201 K C 0.634 177.177 176.600 -0.095 0.000 0.941 201 K CA -0.252 56.001 56.287 -0.056 0.000 0.808 201 K CB 1.704 34.183 32.500 -0.035 0.000 1.265 201 K HN 0.690 nan 8.250 nan 0.000 0.432 202 T N -2.138 112.360 114.554 -0.094 0.000 2.746 202 T HA -0.082 4.224 4.350 -0.073 0.000 0.267 202 T C 0.966 175.618 174.700 -0.080 0.000 1.039 202 T CA 1.166 63.201 62.100 -0.108 0.000 1.142 202 T CB -0.434 68.388 68.868 -0.076 0.000 0.866 202 T HN 0.374 nan 8.240 nan 0.000 0.444 203 V N -1.964 117.917 119.914 -0.056 0.000 3.102 203 V HA 0.568 4.644 4.120 -0.073 0.000 0.312 203 V C -1.333 174.738 176.094 -0.037 0.000 1.135 203 V CA -1.618 60.657 62.300 -0.042 0.000 1.022 203 V CB 1.674 33.477 31.823 -0.034 0.000 1.056 203 V HN -0.003 nan 8.190 nan 0.000 0.436 204 D N 2.030 122.411 120.400 -0.032 0.000 2.502 204 D HA 0.435 5.031 4.640 -0.073 0.000 0.249 204 D C 0.496 176.772 176.300 -0.039 0.000 1.188 204 D CA 1.570 55.550 54.000 -0.032 0.000 0.890 204 D CB 0.973 41.754 40.800 -0.032 0.000 1.140 204 D HN 1.046 nan 8.370 nan 0.000 0.505 205 G N 0.768 109.544 108.800 -0.040 0.000 3.264 205 G HA2 0.541 4.457 3.960 -0.073 0.000 0.168 205 G HA3 0.541 4.457 3.960 -0.073 0.000 0.168 205 G C -0.946 173.920 174.900 -0.057 0.000 1.145 205 G CA -0.401 44.673 45.100 -0.044 0.000 0.855 205 G HN 0.327 nan 8.290 nan 0.000 0.629 206 V N 0.651 120.536 119.914 -0.049 0.000 2.384 206 V HA 0.637 4.713 4.120 -0.073 0.000 0.287 206 V C -0.187 175.890 176.094 -0.029 0.000 1.020 206 V CA -0.453 61.812 62.300 -0.059 0.000 0.850 206 V CB 1.363 33.153 31.823 -0.055 0.000 0.987 206 V HN 0.593 nan 8.190 nan 0.000 0.436 207 S N 3.468 119.155 115.700 -0.022 0.000 2.317 207 S HA 0.232 4.658 4.470 -0.073 0.000 0.144 207 S C 0.865 175.529 174.600 0.107 0.000 1.660 207 S CA -0.345 57.879 58.200 0.040 0.000 1.273 207 S CB 0.925 64.161 63.200 0.060 0.000 1.330 207 S HN 0.445 nan 8.310 nan 0.000 0.395 208 V N 2.933 122.897 119.914 0.084 0.000 2.439 208 V HA -0.144 3.932 4.120 -0.073 0.000 0.253 208 V C 1.953 178.197 176.094 0.249 0.000 1.074 208 V CA 1.580 63.975 62.300 0.158 0.000 1.076 208 V CB -0.242 31.637 31.823 0.094 0.000 0.664 208 V HN 0.552 nan 8.190 nan 0.000 0.461 209 K N -0.280 120.215 120.400 0.158 0.000 2.397 209 K HA 0.229 4.505 4.320 -0.073 0.000 0.202 209 K C -0.006 176.653 176.600 0.098 0.000 1.022 209 K CA 0.212 56.565 56.287 0.109 0.000 1.141 209 K CB 0.276 32.809 32.500 0.055 0.000 0.857 209 K HN 0.408 nan 8.250 nan 0.000 0.514 210 D N -0.830 119.683 120.400 0.188 0.000 2.684 210 D HA 0.004 4.600 4.640 -0.073 0.000 0.233 210 D C 0.226 176.691 176.300 0.275 0.000 1.374 210 D CA -0.208 53.881 54.000 0.149 0.000 0.906 210 D CB -0.257 40.585 40.800 0.069 0.000 1.526 210 D HN -0.211 nan 8.370 nan 0.000 0.518 211 W N 2.100 123.392 121.300 -0.014 0.000 2.304 211 W HA -0.107 4.508 4.660 -0.074 0.000 0.315 211 W C 2.191 178.705 176.519 -0.008 0.000 1.233 211 W CA 0.849 58.188 57.345 -0.010 0.000 1.261 211 W CB -0.672 28.783 29.460 -0.008 0.000 1.150 211 W HN 0.375 nan 8.180 nan 0.000 0.494 212 R N -0.741 119.891 120.500 0.220 0.000 2.081 212 R HA -0.058 4.239 4.340 -0.073 0.000 0.235 212 R C 2.493 178.844 176.300 0.085 0.000 1.131 212 R CA 1.399 57.572 56.100 0.123 0.000 0.960 212 R CB -1.253 29.093 30.300 0.076 0.000 0.856 212 R HN 0.248 nan 8.270 nan 0.000 0.436 213 G N 0.091 108.938 108.800 0.078 0.000 2.498 213 G HA2 -0.187 3.729 3.960 -0.073 0.000 0.219 213 G HA3 -0.187 3.729 3.960 -0.073 0.000 0.219 213 G C 1.287 176.213 174.900 0.044 0.000 1.119 213 G CA 0.762 45.893 45.100 0.052 0.000 0.766 213 G HN 0.462 nan 8.290 nan 0.000 0.552 214 G N -0.030 108.801 108.800 0.051 0.000 2.623 214 G HA2 0.052 3.968 3.960 -0.073 0.000 0.214 214 G HA3 0.052 3.968 3.960 -0.073 0.000 0.214 214 G C 0.998 175.898 174.900 0.002 0.000 1.138 214 G CA -0.438 44.672 45.100 0.017 0.000 0.794 214 G HN 0.191 nan 8.290 nan 0.000 0.535 215 R N 0.655 121.165 120.500 0.016 0.000 2.679 215 R HA 0.391 4.687 4.340 -0.073 0.000 0.269 215 R C 0.499 176.796 176.300 -0.004 0.000 1.076 215 R CA -0.284 55.820 56.100 0.008 0.000 1.160 215 R CB 0.025 30.341 30.300 0.027 0.000 1.054 215 R HN 0.088 nan 8.270 nan 0.000 0.507 216 A N 1.678 124.489 122.820 -0.015 0.000 2.572 216 A HA 0.130 4.406 4.320 -0.073 0.000 0.256 216 A C 1.424 178.985 177.584 -0.039 0.000 1.041 216 A CA 0.806 52.822 52.037 -0.035 0.000 0.790 216 A CB -0.201 18.782 19.000 -0.028 0.000 0.947 216 A HN 0.837 nan 8.150 nan 0.000 0.518 217 A N 3.571 126.334 122.820 -0.094 0.000 1.873 217 A HA 0.176 4.452 4.320 -0.073 0.000 0.215 217 A C 2.150 179.671 177.584 -0.104 0.000 1.186 217 A CA 1.808 53.774 52.037 -0.118 0.000 0.616 217 A CB -0.680 18.157 19.000 -0.272 0.000 0.823 217 A HN 1.839 nan 8.150 nan 0.000 0.442 218 A N -0.464 122.229 122.820 -0.212 0.000 2.276 218 A HA 0.364 4.641 4.320 -0.073 0.000 0.212 218 A C 1.177 178.784 177.584 0.039 0.000 1.230 218 A CA 1.110 53.116 52.037 -0.053 0.000 0.844 218 A CB -0.655 18.279 19.000 -0.111 0.000 0.860 218 A HN 1.200 nan 8.150 nan 0.000 0.486 219 V N -4.593 115.337 119.914 0.026 0.000 3.329 219 V HA 0.393 4.469 4.120 -0.073 0.000 0.317 219 V C -0.585 175.536 176.094 0.045 0.000 1.495 219 V CA -0.738 61.584 62.300 0.035 0.000 1.105 219 V CB -0.736 31.096 31.823 0.015 0.000 0.985 219 V HN 0.281 nan 8.190 nan 0.000 0.475 220 N N 0.589 119.326 118.700 0.062 0.000 2.284 220 N HA 0.646 5.342 4.740 -0.073 0.000 0.289 220 N C -1.370 174.201 175.510 0.102 0.000 1.179 220 N CA -0.430 52.663 53.050 0.071 0.000 0.774 220 N CB 2.949 41.474 38.487 0.063 0.000 1.548 220 N HN 0.172 nan 8.380 nan 0.000 0.473 221 I N 2.127 122.761 120.570 0.106 0.000 2.312 221 I HA 0.376 4.502 4.170 -0.073 0.000 0.290 221 I C -0.185 176.037 176.117 0.174 0.000 1.008 221 I CA -0.340 61.047 61.300 0.145 0.000 1.226 221 I CB 0.736 38.806 38.000 0.116 0.000 1.371 221 I HN 0.250 nan 8.210 nan 0.000 0.468 222 I N 8.858 129.538 120.570 0.184 0.000 2.382 222 I HA 0.333 4.460 4.170 -0.073 0.000 0.285 222 I C -2.309 173.865 176.117 0.094 0.000 1.007 222 I CA -2.040 59.341 61.300 0.134 0.000 1.142 222 I CB 1.473 39.529 38.000 0.094 0.000 1.289 222 I HN 0.221 nan 8.210 nan 0.000 0.453 223 P HA 0.134 nan 4.420 nan 0.000 0.270 223 P C -0.573 176.613 177.300 -0.189 0.000 1.223 223 P CA -0.144 62.823 63.100 -0.221 0.000 0.785 223 P CB 0.805 32.416 31.700 -0.148 0.000 0.923 224 S N -0.454 115.074 115.700 -0.285 0.000 2.578 224 S HA 0.420 4.846 4.470 -0.073 0.000 0.285 224 S C -0.693 173.792 174.600 -0.191 0.000 1.126 224 S CA -0.606 57.486 58.200 -0.180 0.000 0.878 224 S CB 0.107 63.228 63.200 -0.132 0.000 1.091 224 S HN 0.528 nan 8.310 nan 0.000 0.450 225 T N 1.048 115.521 114.554 -0.136 0.000 2.754 225 T HA 0.728 5.034 4.350 -0.073 0.000 0.286 225 T C 0.317 174.957 174.700 -0.099 0.000 0.997 225 T CA -0.192 61.840 62.100 -0.113 0.000 0.982 225 T CB 1.351 70.168 68.868 -0.087 0.000 1.027 225 T HN 0.990 nan 8.240 nan 0.000 0.529 226 T N -1.739 112.769 114.554 -0.077 0.000 2.886 226 T HA 0.549 4.855 4.350 -0.073 0.000 0.330 226 T C 0.808 175.481 174.700 -0.045 0.000 1.488 226 T CA -0.075 61.987 62.100 -0.063 0.000 1.054 226 T CB 1.036 69.868 68.868 -0.061 0.000 1.348 226 T HN 0.894 nan 8.240 nan 0.000 0.489 227 G N 0.905 109.682 108.800 -0.038 0.000 2.887 227 G HA2 0.395 4.311 3.960 -0.073 0.000 0.211 227 G HA3 0.395 4.311 3.960 -0.073 0.000 0.211 227 G C 1.700 176.585 174.900 -0.025 0.000 1.152 227 G CA 0.920 46.003 45.100 -0.028 0.000 0.769 227 G HN 1.106 nan 8.290 nan 0.000 0.541 228 A N 1.758 124.562 122.820 -0.027 0.000 1.909 228 A HA -0.080 4.196 4.320 -0.073 0.000 0.221 228 A C 2.798 180.365 177.584 -0.029 0.000 1.223 228 A CA 2.933 54.953 52.037 -0.028 0.000 0.658 228 A CB -1.083 17.900 19.000 -0.028 0.000 0.831 228 A HN 0.922 nan 8.150 nan 0.000 0.462 229 A N -0.763 122.041 122.820 -0.027 0.000 1.851 229 A HA -0.217 4.059 4.320 -0.073 0.000 0.216 229 A C 2.133 179.706 177.584 -0.020 0.000 1.195 229 A CA 2.079 54.102 52.037 -0.025 0.000 0.622 229 A CB -0.578 18.411 19.000 -0.018 0.000 0.831 229 A HN 0.581 nan 8.150 nan 0.000 0.444 230 K N -0.428 119.963 120.400 -0.016 0.000 2.147 230 K HA -0.041 4.235 4.320 -0.073 0.000 0.205 230 K C 2.149 178.743 176.600 -0.010 0.000 1.049 230 K CA 1.009 57.289 56.287 -0.011 0.000 0.936 230 K CB -0.314 32.179 32.500 -0.010 0.000 0.722 230 K HN 0.461 nan 8.250 nan 0.000 0.446 231 A N 0.937 123.749 122.820 -0.013 0.000 2.070 231 A HA -0.095 4.181 4.320 -0.073 0.000 0.220 231 A C 2.190 179.766 177.584 -0.013 0.000 1.159 231 A CA 1.099 53.130 52.037 -0.011 0.000 0.656 231 A CB -0.426 18.568 19.000 -0.011 0.000 0.800 231 A HN 0.076 nan 8.150 nan 0.000 0.453 232 V N -0.229 119.674 119.914 -0.018 0.000 2.759 232 V HA -0.142 3.934 4.120 -0.073 0.000 0.256 232 V C 2.610 178.696 176.094 -0.014 0.000 1.080 232 V CA 1.552 63.839 62.300 -0.021 0.000 1.101 232 V CB -1.158 30.647 31.823 -0.029 0.000 0.698 232 V HN 0.613 nan 8.190 nan 0.000 0.477 233 G N -0.828 107.967 108.800 -0.008 0.000 2.559 233 G HA2 -0.172 3.744 3.960 -0.073 0.000 0.216 233 G HA3 -0.172 3.744 3.960 -0.073 0.000 0.216 233 G C 1.478 176.377 174.900 -0.001 0.000 1.126 233 G CA 0.543 45.642 45.100 -0.002 0.000 0.778 233 G HN 0.454 nan 8.290 nan 0.000 0.543 234 M N -0.385 119.213 119.600 -0.004 0.000 2.299 234 M HA 0.075 4.512 4.480 -0.073 0.000 0.264 234 M C 2.580 178.875 176.300 -0.008 0.000 1.095 234 M CA 0.599 55.897 55.300 -0.004 0.000 1.165 234 M CB 0.010 32.607 32.600 -0.004 0.000 1.349 234 M HN 0.054 nan 8.290 nan 0.000 0.446 235 V N 0.677 120.581 119.914 -0.016 0.000 2.358 235 V HA -0.120 3.956 4.120 -0.073 0.000 0.246 235 V C 1.230 177.308 176.094 -0.026 0.000 1.047 235 V CA 1.226 63.509 62.300 -0.029 0.000 1.035 235 V CB -0.278 31.520 31.823 -0.042 0.000 0.658 235 V HN 0.374 nan 8.190 nan 0.000 0.452 236 I N 0.420 120.982 120.570 -0.013 0.000 2.621 236 I HA 0.220 4.346 4.170 -0.073 0.000 0.276 236 I C -1.826 174.298 176.117 0.012 0.000 1.118 236 I CA -1.590 59.714 61.300 0.007 0.000 1.159 236 I CB 1.385 39.399 38.000 0.023 0.000 1.357 236 I HN 0.123 nan 8.210 nan 0.000 0.513 237 P HA -0.267 nan 4.420 nan 0.000 0.218 237 P C 1.776 179.086 177.300 0.017 0.000 1.152 237 P CA 1.661 64.769 63.100 0.013 0.000 0.857 237 P CB 0.136 31.845 31.700 0.015 0.000 0.787 238 S N -1.471 114.242 115.700 0.021 0.000 2.440 238 S HA -0.178 4.248 4.470 -0.073 0.000 0.238 238 S C 1.786 176.401 174.600 0.024 0.000 1.010 238 S CA 1.895 60.109 58.200 0.024 0.000 0.972 238 S CB -1.968 61.249 63.200 0.028 0.000 0.774 238 S HN 0.349 nan 8.310 nan 0.000 0.501 239 T N -1.705 112.862 114.554 0.020 0.000 3.100 239 T HA 0.145 4.451 4.350 -0.073 0.000 0.253 239 T C 0.622 175.330 174.700 0.014 0.000 1.118 239 T CA -0.007 62.104 62.100 0.017 0.000 1.058 239 T CB -0.521 68.352 68.868 0.008 0.000 0.953 239 T HN 0.503 nan 8.240 nan 0.000 0.515 240 Q N 1.257 121.065 119.800 0.013 0.000 2.308 240 Q HA 0.329 4.625 4.340 -0.073 0.000 0.313 240 Q C 1.453 177.461 176.000 0.013 0.000 1.075 240 Q CA 1.521 57.331 55.803 0.011 0.000 0.995 240 Q CB -0.546 28.199 28.738 0.011 0.000 1.107 240 Q HN 0.585 nan 8.270 nan 0.000 0.380 241 G N 3.625 112.432 108.800 0.011 0.000 2.184 241 G HA2 -0.344 3.573 3.960 -0.073 0.000 0.264 241 G HA3 -0.344 3.573 3.960 -0.073 0.000 0.264 241 G C 0.652 175.564 174.900 0.019 0.000 0.975 241 G CA 0.632 45.740 45.100 0.014 0.000 0.642 241 G HN 0.661 nan 8.290 nan 0.000 0.536 242 K N -1.161 119.252 120.400 0.021 0.000 2.348 242 K HA 0.406 4.682 4.320 -0.073 0.000 0.194 242 K C 0.263 176.879 176.600 0.028 0.000 1.052 242 K CA 0.327 56.632 56.287 0.029 0.000 1.004 242 K CB 0.432 32.953 32.500 0.035 0.000 0.873 242 K HN 0.293 nan 8.250 nan 0.000 0.523 243 L N -0.295 120.937 121.223 0.016 0.000 2.341 243 L HA 0.503 4.800 4.340 -0.073 0.000 0.267 243 L C -0.169 176.704 176.870 0.004 0.000 1.009 243 L CA -0.352 54.493 54.840 0.010 0.000 0.819 243 L CB 2.042 44.097 42.059 -0.005 0.000 1.323 243 L HN -0.194 nan 8.230 nan 0.000 0.425 244 T N -0.343 114.214 114.554 0.004 0.000 2.733 244 T HA 0.801 5.107 4.350 -0.073 0.000 0.312 244 T C -1.074 173.626 174.700 -0.001 0.000 1.590 244 T CA 0.066 62.165 62.100 -0.002 0.000 1.005 244 T CB 1.557 70.424 68.868 -0.001 0.000 1.528 244 T HN 1.055 nan 8.240 nan 0.000 0.496 245 G N 1.051 109.845 108.800 -0.010 0.000 2.430 245 G HA2 0.616 4.532 3.960 -0.073 0.000 0.300 245 G HA3 0.616 4.532 3.960 -0.073 0.000 0.300 245 G C -1.221 173.660 174.900 -0.032 0.000 1.330 245 G CA -0.138 44.958 45.100 -0.007 0.000 0.813 245 G HN 1.025 nan 8.290 nan 0.000 0.487 246 M N -1.519 118.055 119.600 -0.042 0.000 2.812 246 M HA 0.913 5.349 4.480 -0.073 0.000 0.285 246 M C -0.687 175.543 176.300 -0.117 0.000 1.216 246 M CA -0.913 54.318 55.300 -0.116 0.000 0.749 246 M CB 1.802 34.281 32.600 -0.203 0.000 1.756 246 M HN 1.020 nan 8.290 nan 0.000 0.439 247 S N -0.620 114.936 115.700 -0.240 0.000 2.564 247 S HA 0.807 5.233 4.470 -0.073 0.000 0.274 247 S C -2.141 172.250 174.600 -0.347 0.000 1.124 247 S CA -0.561 57.546 58.200 -0.155 0.000 0.869 247 S CB 1.541 64.680 63.200 -0.101 0.000 1.105 247 S HN 0.555 nan 8.310 nan 0.000 0.472 248 F N 3.166 123.146 119.950 0.050 0.000 2.577 248 F HA 0.505 4.987 4.527 -0.074 0.000 0.344 248 F C 0.371 176.220 175.800 0.080 0.000 1.145 248 F CA -0.766 57.264 58.000 0.050 0.000 0.996 248 F CB 1.405 40.428 39.000 0.038 0.000 1.248 248 F HN 0.347 nan 8.300 nan 0.000 0.447 249 R N 3.002 123.626 120.500 0.207 0.000 2.316 249 R HA 0.473 4.769 4.340 -0.073 0.000 0.314 249 R C -0.342 176.084 176.300 0.210 0.000 1.069 249 R CA -0.297 55.922 56.100 0.198 0.000 0.959 249 R CB 0.820 31.205 30.300 0.143 0.000 0.987 249 R HN 0.490 nan 8.270 nan 0.000 0.446 250 V N 0.759 120.789 119.914 0.193 0.000 3.019 250 V HA 0.557 4.633 4.120 -0.073 0.000 0.317 250 V C -2.290 173.921 176.094 0.194 0.000 1.094 250 V CA -2.814 59.584 62.300 0.164 0.000 1.000 250 V CB 2.257 34.145 31.823 0.107 0.000 1.060 250 V HN 0.414 nan 8.190 nan 0.000 0.443 251 P HA 0.139 nan 4.420 nan 0.000 0.251 251 P C -0.262 177.124 177.300 0.143 0.000 1.624 251 P CA 0.729 64.006 63.100 0.295 0.000 0.907 251 P CB -0.950 30.868 31.700 0.197 0.000 1.867 252 T N -3.302 111.154 114.554 -0.164 0.000 2.876 252 T HA 0.403 4.709 4.350 -0.073 0.000 0.289 252 T C -2.193 171.965 174.700 -0.904 0.000 1.014 252 T CA -2.428 59.476 62.100 -0.327 0.000 0.986 252 T CB 2.488 71.251 68.868 -0.175 0.000 1.021 252 T HN -0.172 nan 8.240 nan 0.000 0.458 253 P HA 0.123 nan 4.420 nan 0.000 0.220 253 P C -0.103 176.972 177.300 -0.375 0.000 1.152 253 P CA 0.999 63.734 63.100 -0.609 0.000 0.812 253 P CB 0.195 31.791 31.700 -0.174 0.000 0.792 254 D N -2.306 117.924 120.400 -0.284 0.000 2.622 254 D HA 0.402 4.998 4.640 -0.073 0.000 0.255 254 D C -1.572 174.626 176.300 -0.171 0.000 1.246 254 D CA -0.526 53.360 54.000 -0.191 0.000 0.795 254 D CB 1.577 42.295 40.800 -0.137 0.000 1.369 254 D HN -0.237 nan 8.370 nan 0.000 0.425 255 V N 0.591 120.399 119.914 -0.176 0.000 3.288 255 V HA 0.049 4.126 4.120 -0.073 0.000 0.473 255 V C -0.560 175.358 176.094 -0.294 0.000 0.682 255 V CA 0.306 62.501 62.300 -0.175 0.000 2.015 255 V CB -0.953 30.857 31.823 -0.022 0.000 2.472 255 V HN 0.668 nan 8.190 nan 0.000 0.499 256 S N 2.361 117.724 115.700 -0.562 0.000 2.740 256 S HA 0.940 5.366 4.470 -0.073 0.000 0.300 256 S C -0.604 173.737 174.600 -0.431 0.000 1.147 256 S CA -0.305 57.515 58.200 -0.634 0.000 0.871 256 S CB 2.565 65.095 63.200 -1.118 0.000 1.173 256 S HN 1.698 nan 8.310 nan 0.000 0.510 257 V N 1.250 120.997 119.914 -0.278 0.000 2.851 257 V HA 0.587 4.663 4.120 -0.073 0.000 0.307 257 V C -1.424 174.613 176.094 -0.096 0.000 1.129 257 V CA -0.479 61.620 62.300 -0.336 0.000 0.932 257 V CB 1.897 32.999 31.823 -1.203 0.000 1.024 257 V HN 0.687 nan 8.190 nan 0.000 0.426 258 V N 5.004 124.900 119.914 -0.031 0.000 2.465 258 V HA 0.470 4.546 4.120 -0.073 0.000 0.279 258 V C -0.430 175.611 176.094 -0.087 0.000 1.045 258 V CA -0.189 62.097 62.300 -0.023 0.000 0.938 258 V CB 1.759 33.553 31.823 -0.047 0.000 0.986 258 V HN 0.957 nan 8.190 nan 0.000 0.467 259 D N 4.567 124.940 120.400 -0.044 0.000 2.464 259 D HA 0.352 4.948 4.640 -0.073 0.000 0.243 259 D C -0.902 175.402 176.300 0.006 0.000 1.104 259 D CA -0.366 53.614 54.000 -0.034 0.000 0.883 259 D CB 1.244 42.025 40.800 -0.032 0.000 1.050 259 D HN 0.335 nan 8.370 nan 0.000 0.524 260 L N 3.211 124.443 121.223 0.015 0.000 2.282 260 L HA 0.614 4.911 4.340 -0.073 0.000 0.288 260 L C -0.707 176.222 176.870 0.098 0.000 1.033 260 L CA 0.047 54.909 54.840 0.036 0.000 0.807 260 L CB 1.782 43.837 42.059 -0.008 0.000 1.209 260 L HN 0.234 nan 8.230 nan 0.000 0.423 261 T N 6.560 121.158 114.554 0.073 0.000 2.809 261 T HA 0.688 4.994 4.350 -0.073 0.000 0.284 261 T C -0.888 173.816 174.700 0.008 0.000 0.992 261 T CA -0.123 61.968 62.100 -0.016 0.000 0.957 261 T CB 0.572 69.365 68.868 -0.124 0.000 0.942 261 T HN 0.483 nan 8.240 nan 0.000 0.439 262 F N -0.229 119.532 119.950 -0.316 0.000 2.715 262 F HA 0.822 5.305 4.527 -0.073 0.000 0.318 262 F C -0.689 174.965 175.800 -0.243 0.000 1.141 262 F CA -1.392 56.468 58.000 -0.235 0.000 0.950 262 F CB 0.748 39.697 39.000 -0.086 0.000 1.374 262 F HN 0.403 nan 8.300 nan 0.000 0.477 263 T N 0.530 114.965 114.554 -0.198 0.000 2.770 263 T HA 0.827 5.133 4.350 -0.073 0.000 0.283 263 T C -0.052 174.676 174.700 0.047 0.000 0.988 263 T CA -0.279 61.709 62.100 -0.186 0.000 0.957 263 T CB 0.916 69.787 68.868 0.005 0.000 0.930 263 T HN 1.111 nan 8.240 nan 0.000 0.443 264 A N 2.546 125.379 122.820 0.023 0.000 2.366 264 A HA 0.695 4.971 4.320 -0.073 0.000 0.250 264 A C 1.650 179.364 177.584 0.216 0.000 1.099 264 A CA -0.114 52.096 52.037 0.290 0.000 0.794 264 A CB -0.430 18.777 19.000 0.345 0.000 1.056 264 A HN 1.351 nan 8.150 nan 0.000 0.499 265 A N -0.135 122.820 122.820 0.224 0.000 2.095 265 A HA 0.285 4.561 4.320 -0.073 0.000 0.212 265 A C 1.105 178.762 177.584 0.122 0.000 1.162 265 A CA 1.062 53.187 52.037 0.147 0.000 0.753 265 A CB -0.129 18.945 19.000 0.124 0.000 0.840 265 A HN 0.887 nan 8.150 nan 0.000 0.468 266 R N -0.989 119.602 120.500 0.152 0.000 2.905 266 R HA 0.557 4.853 4.340 -0.073 0.000 0.260 266 R C -1.830 174.567 176.300 0.161 0.000 1.086 266 R CA -0.922 55.252 56.100 0.124 0.000 0.978 266 R CB 0.478 30.835 30.300 0.095 0.000 1.215 266 R HN -0.100 nan 8.270 nan 0.000 0.480 267 D N 0.950 121.429 120.400 0.132 0.000 2.345 267 D HA 0.306 4.902 4.640 -0.073 0.000 0.247 267 D C -0.174 176.244 176.300 0.197 0.000 1.108 267 D CA 0.480 54.571 54.000 0.153 0.000 0.894 267 D CB 1.626 42.488 40.800 0.104 0.000 1.203 267 D HN 0.677 nan 8.370 nan 0.000 0.430 268 T N -1.674 113.032 114.554 0.253 0.000 2.606 268 T HA 0.668 4.974 4.350 -0.073 0.000 0.280 268 T C -0.513 174.312 174.700 0.209 0.000 1.074 268 T CA -0.835 61.397 62.100 0.220 0.000 1.140 268 T CB 1.095 70.079 68.868 0.192 0.000 1.631 268 T HN 0.370 nan 8.240 nan 0.000 0.464 269 S N -1.031 114.688 115.700 0.032 0.000 2.550 269 S HA 0.556 4.982 4.470 -0.073 0.000 0.270 269 S C 0.347 174.754 174.600 -0.322 0.000 1.145 269 S CA -0.723 57.489 58.200 0.020 0.000 0.852 269 S CB 1.554 64.782 63.200 0.047 0.000 1.119 269 S HN 0.679 nan 8.310 nan 0.000 0.465 270 I N 1.734 122.153 120.570 -0.252 0.000 2.361 270 I HA -0.060 4.066 4.170 -0.073 0.000 0.251 270 I C 2.225 178.217 176.117 -0.207 0.000 1.133 270 I CA 1.789 62.875 61.300 -0.357 0.000 1.413 270 I CB -0.662 37.302 38.000 -0.059 0.000 1.073 270 I HN 0.813 nan 8.210 nan 0.000 0.424 271 Q N 0.300 120.043 119.800 -0.095 0.000 2.050 271 Q HA -0.250 4.046 4.340 -0.073 0.000 0.202 271 Q C 2.240 178.198 176.000 -0.071 0.000 0.980 271 Q CA 2.127 57.901 55.803 -0.048 0.000 0.840 271 Q CB -0.495 28.239 28.738 -0.006 0.000 0.898 271 Q HN 0.633 nan 8.270 nan 0.000 0.424 272 E N 0.067 120.225 120.200 -0.070 0.000 2.085 272 E HA -0.205 4.101 4.350 -0.073 0.000 0.194 272 E C 1.788 178.334 176.600 -0.090 0.000 0.994 272 E CA 1.093 57.497 56.400 0.007 0.000 0.801 272 E CB -0.131 29.643 29.700 0.124 0.000 0.743 272 E HN 0.369 nan 8.360 nan 0.000 0.453 273 I N 0.846 121.145 120.570 -0.451 0.000 2.252 273 I HA -0.240 3.886 4.170 -0.073 0.000 0.245 273 I C 2.284 178.156 176.117 -0.409 0.000 1.102 273 I CA 1.571 62.416 61.300 -0.759 0.000 1.385 273 I CB -0.255 37.224 38.000 -0.867 0.000 1.064 273 I HN 0.208 nan 8.210 nan 0.000 0.414 274 D N 0.889 121.138 120.400 -0.252 0.000 2.117 274 D HA -0.200 4.396 4.640 -0.073 0.000 0.197 274 D C 2.193 178.419 176.300 -0.123 0.000 0.987 274 D CA 1.512 55.444 54.000 -0.113 0.000 0.829 274 D CB 0.073 40.908 40.800 0.057 0.000 0.961 274 D HN 0.301 nan 8.370 nan 0.000 0.460 275 A N 0.395 123.165 122.820 -0.084 0.000 1.902 275 A HA 0.030 4.307 4.320 -0.073 0.000 0.217 275 A C 2.366 179.910 177.584 -0.066 0.000 1.181 275 A CA 2.076 54.075 52.037 -0.063 0.000 0.623 275 A CB -1.079 17.914 19.000 -0.012 0.000 0.818 275 A HN 0.358 nan 8.150 nan 0.000 0.443 276 A N -0.243 122.566 122.820 -0.018 0.000 1.873 276 A HA -0.024 4.253 4.320 -0.073 0.000 0.215 276 A C 2.177 179.717 177.584 -0.072 0.000 1.186 276 A CA 1.455 53.518 52.037 0.043 0.000 0.616 276 A CB -0.638 18.541 19.000 0.298 0.000 0.823 276 A HN 0.459 nan 8.150 nan 0.000 0.442 277 L N -0.639 120.457 121.223 -0.211 0.000 2.042 277 L HA -0.241 4.055 4.340 -0.073 0.000 0.210 277 L C 2.635 179.359 176.870 -0.243 0.000 1.076 277 L CA 1.877 56.535 54.840 -0.304 0.000 0.749 277 L CB -0.432 41.228 42.059 -0.664 0.000 0.893 277 L HN 0.376 nan 8.230 nan 0.000 0.432 278 K N -0.354 119.859 120.400 -0.311 0.000 2.026 278 K HA -0.220 4.056 4.320 -0.073 0.000 0.208 278 K C 2.239 178.727 176.600 -0.187 0.000 1.048 278 K CA 1.361 57.371 56.287 -0.463 0.000 0.929 278 K CB -0.237 31.834 32.500 -0.715 0.000 0.713 278 K HN 0.171 nan 8.250 nan 0.000 0.439 279 R N 0.863 121.286 120.500 -0.128 0.000 2.105 279 R HA -0.138 4.158 4.340 -0.073 0.000 0.239 279 R C 2.146 178.401 176.300 -0.074 0.000 1.135 279 R CA 1.465 57.535 56.100 -0.050 0.000 0.967 279 R CB -0.178 30.116 30.300 -0.009 0.000 0.861 279 R HN 0.212 nan 8.270 nan 0.000 0.442 280 A N 0.264 122.986 122.820 -0.164 0.000 1.929 280 A HA -0.125 4.151 4.320 -0.073 0.000 0.216 280 A C 2.132 179.483 177.584 -0.389 0.000 1.176 280 A CA 1.542 53.303 52.037 -0.459 0.000 0.628 280 A CB -0.521 18.149 19.000 -0.550 0.000 0.816 280 A HN 0.589 nan 8.150 nan 0.000 0.444 281 S N 0.027 115.634 115.700 -0.155 0.000 2.402 281 S HA -0.123 4.304 4.470 -0.073 0.000 0.229 281 S C 1.686 176.292 174.600 0.009 0.000 1.021 281 S CA 1.433 59.618 58.200 -0.024 0.000 0.974 281 S CB -0.339 62.970 63.200 0.182 0.000 0.800 281 S HN 0.580 nan 8.310 nan 0.000 0.484 282 K N 1.072 121.489 120.400 0.030 0.000 2.432 282 K HA 0.059 4.335 4.320 -0.073 0.000 0.196 282 K C 1.736 178.347 176.600 0.017 0.000 1.038 282 K CA 1.232 57.548 56.287 0.050 0.000 0.986 282 K CB 0.065 32.611 32.500 0.077 0.000 0.782 282 K HN 0.776 nan 8.250 nan 0.000 0.485 283 T N -2.114 112.422 114.554 -0.031 0.000 2.995 283 T HA -0.045 4.261 4.350 -0.073 0.000 0.170 283 T C 1.589 176.312 174.700 0.037 0.000 0.844 283 T CA -0.251 61.864 62.100 0.024 0.000 1.137 283 T CB -0.777 68.155 68.868 0.107 0.000 2.193 283 T HN 0.168 nan 8.240 nan 0.000 0.384 284 Y N 0.798 121.123 120.300 0.042 0.000 2.583 284 Y HA 0.497 5.013 4.550 -0.057 0.000 0.293 284 Y C 1.724 177.665 175.900 0.068 0.000 1.157 284 Y CA -0.077 58.057 58.100 0.057 0.000 1.315 284 Y CB -0.484 38.009 38.460 0.056 0.000 1.021 284 Y HN 0.061 nan 8.280 nan 0.000 0.536 285 M N 0.781 120.202 119.600 -0.298 0.000 2.346 285 M HA 0.180 4.616 4.480 -0.073 0.000 0.280 285 M C 0.202 176.458 176.300 -0.074 0.000 1.075 285 M CA -0.301 54.900 55.300 -0.165 0.000 0.989 285 M CB -0.238 32.198 32.600 -0.273 0.000 1.447 285 M HN 0.145 nan 8.290 nan 0.000 0.511 286 K N 0.984 121.354 120.400 -0.050 0.000 2.491 286 K HA 0.173 4.449 4.320 -0.073 0.000 0.279 286 K C 1.217 177.809 176.600 -0.014 0.000 1.026 286 K CA 1.413 57.691 56.287 -0.015 0.000 1.070 286 K CB 0.196 32.698 32.500 0.004 0.000 0.887 286 K HN 0.508 nan 8.250 nan 0.000 0.481 287 G N 3.791 112.584 108.800 -0.013 0.000 2.268 287 G HA2 -0.241 3.675 3.960 -0.073 0.000 0.240 287 G HA3 -0.241 3.675 3.960 -0.073 0.000 0.240 287 G C 0.607 175.490 174.900 -0.029 0.000 1.010 287 G CA 0.243 45.328 45.100 -0.025 0.000 0.618 287 G HN 0.542 nan 8.290 nan 0.000 0.516 288 I N -0.387 120.169 120.570 -0.024 0.000 2.899 288 I HA 0.424 4.551 4.170 -0.073 0.000 0.257 288 I C 0.983 177.109 176.117 0.014 0.000 1.115 288 I CA 0.468 61.755 61.300 -0.020 0.000 1.451 288 I CB -0.634 37.345 38.000 -0.036 0.000 1.251 288 I HN 0.275 nan 8.210 nan 0.000 0.456 289 L N 1.322 122.554 121.223 0.015 0.000 2.313 289 L HA 0.782 5.078 4.340 -0.073 0.000 0.283 289 L C -0.201 176.722 176.870 0.088 0.000 1.013 289 L CA 0.021 54.891 54.840 0.049 0.000 0.816 289 L CB 1.423 43.491 42.059 0.014 0.000 1.236 289 L HN 0.118 nan 8.230 nan 0.000 0.419 290 G N 3.100 111.990 108.800 0.149 0.000 2.630 290 G HA2 0.634 4.550 3.960 -0.073 0.000 0.296 290 G HA3 0.634 4.550 3.960 -0.073 0.000 0.296 290 G C -1.942 173.145 174.900 0.311 0.000 1.285 290 G CA -0.409 44.795 45.100 0.174 0.000 0.958 290 G HN 0.783 nan 8.290 nan 0.000 0.479 291 Y N -2.024 118.372 120.300 0.160 0.000 2.644 291 Y HA 0.854 5.402 4.550 -0.003 0.000 0.338 291 Y C -0.466 175.507 175.900 0.123 0.000 1.119 291 Y CA -1.250 56.972 58.100 0.204 0.000 1.060 291 Y CB 1.781 40.423 38.460 0.304 0.000 1.294 291 Y HN 0.748 nan 8.280 nan 0.000 0.472 292 T N 0.360 114.978 114.554 0.107 0.000 2.896 292 T HA 0.465 4.771 4.350 -0.073 0.000 0.297 292 T C -1.405 173.355 174.700 0.101 0.000 1.108 292 T CA -0.249 61.832 62.100 -0.032 0.000 1.004 292 T CB 1.306 70.187 68.868 0.022 0.000 1.159 292 T HN 0.932 nan 8.240 nan 0.000 0.499 293 D N 0.641 121.071 120.400 0.051 0.000 2.636 293 D HA 0.249 4.846 4.640 -0.073 0.000 0.270 293 D C 0.083 176.398 176.300 0.025 0.000 1.430 293 D CA -0.315 53.729 54.000 0.073 0.000 0.796 293 D CB 0.180 41.066 40.800 0.144 0.000 1.117 293 D HN 0.595 nan 8.370 nan 0.000 0.480 294 E N 0.348 120.544 120.200 -0.006 0.000 2.243 294 E HA 0.275 4.581 4.350 -0.073 0.000 0.260 294 E C -0.233 176.359 176.600 -0.013 0.000 0.985 294 E CA -0.884 55.501 56.400 -0.026 0.000 0.858 294 E CB 1.216 30.872 29.700 -0.073 0.000 1.210 294 E HN -0.046 nan 8.360 nan 0.000 0.411 295 E N 1.861 122.050 120.200 -0.019 0.000 1.999 295 E HA 0.101 4.407 4.350 -0.073 0.000 0.296 295 E C -0.343 176.241 176.600 -0.026 0.000 1.187 295 E CA 0.189 56.589 56.400 -0.000 0.000 1.229 295 E CB -0.567 29.131 29.700 -0.002 0.000 1.131 295 E HN 0.281 nan 8.360 nan 0.000 0.478 296 L N 1.118 122.327 121.223 -0.024 0.000 2.379 296 L HA 0.450 4.746 4.340 -0.073 0.000 0.269 296 L C 0.656 177.495 176.870 -0.052 0.000 1.084 296 L CA -0.968 53.802 54.840 -0.116 0.000 0.802 296 L CB 1.114 43.008 42.059 -0.276 0.000 1.175 296 L HN 0.045 nan 8.230 nan 0.000 0.448 297 V N -1.995 117.819 119.914 -0.167 0.000 3.155 297 V HA 0.430 4.506 4.120 -0.073 0.000 0.313 297 V C 0.937 176.829 176.094 -0.337 0.000 1.162 297 V CA -0.059 62.158 62.300 -0.138 0.000 1.048 297 V CB 1.357 33.161 31.823 -0.032 0.000 1.092 297 V HN 0.893 nan 8.190 nan 0.000 0.447 298 S N 0.989 116.542 115.700 -0.244 0.000 2.372 298 S HA -0.252 4.174 4.470 -0.073 0.000 0.227 298 S C 2.000 176.554 174.600 -0.076 0.000 1.044 298 S CA 1.996 60.112 58.200 -0.141 0.000 1.050 298 S CB -1.281 62.005 63.200 0.144 0.000 0.901 298 S HN 1.843 nan 8.310 nan 0.000 0.447 299 A N 2.467 125.225 122.820 -0.103 0.000 1.986 299 A HA -0.176 4.101 4.320 -0.073 0.000 0.220 299 A C 1.806 179.269 177.584 -0.201 0.000 1.171 299 A CA 1.812 53.772 52.037 -0.129 0.000 0.640 299 A CB -0.872 18.056 19.000 -0.119 0.000 0.811 299 A HN 0.595 nan 8.150 nan 0.000 0.451 300 D N -1.278 118.929 120.400 -0.321 0.000 2.348 300 D HA -0.023 4.573 4.640 -0.073 0.000 0.216 300 D C 0.711 176.576 176.300 -0.726 0.000 0.970 300 D CA 0.734 54.414 54.000 -0.533 0.000 0.889 300 D CB -0.242 40.148 40.800 -0.684 0.000 0.912 300 D HN 0.593 nan 8.370 nan 0.000 0.524 301 F N 0.433 120.201 119.950 -0.302 0.000 2.695 301 F HA 0.260 4.737 4.527 -0.083 0.000 0.303 301 F C 1.147 176.869 175.800 -0.130 0.000 1.091 301 F CA -0.484 57.389 58.000 -0.212 0.000 1.300 301 F CB 0.061 38.929 39.000 -0.219 0.000 1.071 301 F HN -0.239 nan 8.300 nan 0.000 0.578 302 I N 1.987 122.528 120.570 -0.049 0.000 2.741 302 I HA -0.159 3.967 4.170 -0.073 0.000 0.288 302 I C 0.384 176.407 176.117 -0.157 0.000 1.192 302 I CA 0.502 61.754 61.300 -0.080 0.000 1.426 302 I CB -0.011 37.901 38.000 -0.147 0.000 1.367 302 I HN 0.320 nan 8.210 nan 0.000 0.563 303 N N 2.543 121.100 118.700 -0.238 0.000 2.850 303 N HA -0.197 4.500 4.740 -0.073 0.000 0.249 303 N C -0.122 175.301 175.510 -0.145 0.000 1.060 303 N CA 0.824 53.488 53.050 -0.644 0.000 0.825 303 N CB -1.254 36.838 38.487 -0.657 0.000 1.132 303 N HN 0.665 nan 8.380 nan 0.000 0.564 304 D N 0.960 121.390 120.400 0.049 0.000 2.312 304 D HA 0.119 4.715 4.640 -0.073 0.000 0.252 304 D C 0.930 177.354 176.300 0.207 0.000 1.150 304 D CA -0.110 53.952 54.000 0.105 0.000 0.870 304 D CB 0.314 41.202 40.800 0.146 0.000 1.153 304 D HN 0.506 nan 8.370 nan 0.000 0.457 305 N N 2.518 121.263 118.700 0.076 0.000 2.322 305 N HA 0.004 4.701 4.740 -0.073 0.000 0.194 305 N C 0.121 175.610 175.510 -0.035 0.000 1.126 305 N CA -0.562 52.435 53.050 -0.089 0.000 0.845 305 N CB 0.538 38.660 38.487 -0.608 0.000 0.976 305 N HN 0.003 nan 8.380 nan 0.000 0.475 306 R N 0.493 121.022 120.500 0.048 0.000 2.615 306 R HA 0.222 4.518 4.340 -0.073 0.000 0.270 306 R C 1.017 177.381 176.300 0.107 0.000 1.081 306 R CA -0.136 56.000 56.100 0.061 0.000 1.154 306 R CB 0.668 31.020 30.300 0.087 0.000 1.063 306 R HN -0.013 nan 8.270 nan 0.000 0.519 307 S N -0.752 114.994 115.700 0.077 0.000 2.470 307 S HA 0.039 4.465 4.470 -0.073 0.000 0.225 307 S C 0.226 174.883 174.600 0.096 0.000 1.006 307 S CA 0.584 58.835 58.200 0.085 0.000 0.934 307 S CB 0.185 63.398 63.200 0.023 0.000 0.778 307 S HN 0.512 nan 8.310 nan 0.000 0.517 308 S N 0.188 115.953 115.700 0.108 0.000 2.592 308 S HA 0.560 4.986 4.470 -0.073 0.000 0.275 308 S C -1.905 172.803 174.600 0.180 0.000 1.169 308 S CA -0.670 57.603 58.200 0.121 0.000 0.958 308 S CB 0.515 63.742 63.200 0.044 0.000 1.095 308 S HN 0.065 nan 8.310 nan 0.000 0.471 309 I N 5.619 126.335 120.570 0.242 0.000 2.428 309 I HA 0.315 4.442 4.170 -0.073 0.000 0.279 309 I C -0.385 175.943 176.117 0.353 0.000 1.040 309 I CA -0.493 60.990 61.300 0.305 0.000 1.171 309 I CB 0.727 38.968 38.000 0.401 0.000 1.312 309 I HN 0.691 nan 8.210 nan 0.000 0.470 310 Y N 5.548 125.980 120.300 0.220 0.000 2.717 310 Y HA 0.017 4.516 4.550 -0.086 0.000 0.330 310 Y C 0.457 176.525 175.900 0.281 0.000 1.217 310 Y CA 0.134 58.354 58.100 0.200 0.000 1.506 310 Y CB 0.360 38.914 38.460 0.157 0.000 1.268 310 Y HN 0.536 nan 8.280 nan 0.000 0.561 311 D N 4.729 125.008 120.400 -0.202 0.000 2.485 311 D HA 0.068 4.664 4.640 -0.073 0.000 0.221 311 D C 0.807 176.749 176.300 -0.598 0.000 1.112 311 D CA 0.193 54.099 54.000 -0.156 0.000 0.911 311 D CB 1.138 42.027 40.800 0.150 0.000 1.019 311 D HN 0.797 nan 8.370 nan 0.000 0.516 312 S N 3.504 118.769 115.700 -0.725 0.000 2.353 312 S HA -0.162 4.264 4.470 -0.073 0.000 0.222 312 S C 1.808 176.303 174.600 -0.176 0.000 1.035 312 S CA 1.056 58.916 58.200 -0.567 0.000 1.025 312 S CB 0.144 63.248 63.200 -0.160 0.000 0.902 312 S HN 0.391 nan 8.310 nan 0.000 0.440 313 K N 1.252 121.610 120.400 -0.069 0.000 2.032 313 K HA -0.015 4.261 4.320 -0.073 0.000 0.209 313 K C 2.364 178.969 176.600 0.008 0.000 1.048 313 K CA 1.365 57.650 56.287 -0.003 0.000 0.927 313 K CB -1.012 31.503 32.500 0.024 0.000 0.712 313 K HN 0.469 nan 8.250 nan 0.000 0.441 314 A N 0.865 123.692 122.820 0.013 0.000 1.969 314 A HA -0.120 4.156 4.320 -0.073 0.000 0.218 314 A C 2.326 179.925 177.584 0.025 0.000 1.169 314 A CA 2.026 54.083 52.037 0.033 0.000 0.635 314 A CB -0.719 18.317 19.000 0.060 0.000 0.810 314 A HN 0.319 nan 8.150 nan 0.000 0.445 315 T N 0.339 114.896 114.554 0.005 0.000 2.698 315 T HA -0.024 4.283 4.350 -0.073 0.000 0.260 315 T C 1.867 176.616 174.700 0.080 0.000 1.044 315 T CA 1.308 63.452 62.100 0.073 0.000 1.149 315 T CB -0.418 68.557 68.868 0.177 0.000 0.864 315 T HN 0.334 nan 8.240 nan 0.000 0.419 316 L N 0.898 122.160 121.223 0.064 0.000 2.013 316 L HA -0.198 4.098 4.340 -0.073 0.000 0.212 316 L C 2.793 179.698 176.870 0.058 0.000 1.073 316 L CA 1.558 56.436 54.840 0.062 0.000 0.753 316 L CB -0.577 41.511 42.059 0.049 0.000 0.890 316 L HN 0.339 nan 8.230 nan 0.000 0.432 317 Q N -0.474 119.354 119.800 0.047 0.000 2.436 317 Q HA -0.061 4.235 4.340 -0.073 0.000 0.209 317 Q C 0.544 176.573 176.000 0.047 0.000 0.965 317 Q CA 0.585 56.414 55.803 0.043 0.000 0.910 317 Q CB 0.139 28.899 28.738 0.036 0.000 0.980 317 Q HN 0.505 nan 8.270 nan 0.000 0.491 318 N N 0.222 118.956 118.700 0.057 0.000 2.351 318 N HA 0.138 4.834 4.740 -0.073 0.000 0.254 318 N C -0.807 174.749 175.510 0.078 0.000 1.241 318 N CA 0.020 53.104 53.050 0.058 0.000 0.883 318 N CB 0.635 39.150 38.487 0.048 0.000 1.202 318 N HN 0.127 nan 8.380 nan 0.000 0.512 319 N N 0.620 119.377 118.700 0.095 0.000 2.404 319 N HA 0.383 5.079 4.740 -0.073 0.000 0.297 319 N C -0.170 175.400 175.510 0.101 0.000 1.163 319 N CA -0.505 52.622 53.050 0.129 0.000 0.864 319 N CB 2.176 40.784 38.487 0.202 0.000 1.247 319 N HN -0.009 nan 8.380 nan 0.000 0.510 320 L N 3.013 124.289 121.223 0.088 0.000 2.513 320 L HA 0.109 4.405 4.340 -0.073 0.000 0.272 320 L C -1.652 175.251 176.870 0.056 0.000 1.187 320 L CA -1.147 53.720 54.840 0.044 0.000 0.895 320 L CB 0.033 42.090 42.059 -0.003 0.000 1.147 320 L HN 0.265 nan 8.230 nan 0.000 0.483 321 P HA -0.015 nan 4.420 nan 0.000 0.263 321 P C -0.221 177.105 177.300 0.043 0.000 1.195 321 P CA 0.045 63.173 63.100 0.047 0.000 0.762 321 P CB 0.696 32.414 31.700 0.031 0.000 0.799 322 K N -1.200 119.238 120.400 0.064 0.000 3.547 322 K HA -0.209 4.067 4.320 -0.073 0.000 0.309 322 K C 0.573 177.211 176.600 0.064 0.000 1.324 322 K CA 1.048 57.372 56.287 0.062 0.000 0.988 322 K CB -1.307 31.213 32.500 0.034 0.000 1.261 322 K HN 0.504 nan 8.250 nan 0.000 0.444 323 E N 1.376 121.611 120.200 0.058 0.000 2.436 323 E HA 0.005 4.311 4.350 -0.073 0.000 0.262 323 E C 0.582 177.212 176.600 0.050 0.000 1.063 323 E CA 0.774 57.151 56.400 -0.039 0.000 0.944 323 E CB 0.564 30.154 29.700 -0.184 0.000 0.950 323 E HN 0.233 nan 8.360 nan 0.000 0.444 324 R N 2.444 122.908 120.500 -0.060 0.000 2.521 324 R HA 0.292 4.588 4.340 -0.073 0.000 0.289 324 R C 0.954 177.294 176.300 0.065 0.000 0.936 324 R CA -0.191 55.989 56.100 0.133 0.000 1.089 324 R CB 0.654 31.011 30.300 0.095 0.000 1.348 324 R HN 0.330 nan 8.270 nan 0.000 0.536 325 R N -1.036 119.245 120.500 -0.364 0.000 2.716 325 R HA 0.175 4.471 4.340 -0.073 0.000 0.186 325 R C -0.356 175.582 176.300 -0.603 0.000 0.830 325 R CA 0.156 56.093 56.100 -0.272 0.000 1.059 325 R CB 0.238 30.481 30.300 -0.094 0.000 1.531 325 R HN -0.068 nan 8.270 nan 0.000 0.633 326 F N 2.176 121.582 119.950 -0.908 0.000 2.375 326 F HA 0.423 4.908 4.527 -0.071 0.000 0.362 326 F C -0.771 174.445 175.800 -0.973 0.000 1.129 326 F CA -0.483 57.083 58.000 -0.723 0.000 1.154 326 F CB 0.197 38.945 39.000 -0.421 0.000 1.205 326 F HN -0.225 nan 8.300 nan 0.000 0.513 327 F N 4.061 123.626 119.950 -0.643 0.000 2.631 327 F HA 0.532 5.017 4.527 -0.070 0.000 0.328 327 F C -0.490 175.116 175.800 -0.324 0.000 1.067 327 F CA -1.201 56.541 58.000 -0.430 0.000 0.969 327 F CB 1.740 40.466 39.000 -0.457 0.000 1.332 327 F HN 0.141 nan 8.300 nan 0.000 0.490 328 K N 1.838 122.330 120.400 0.153 0.000 2.443 328 K HA 0.742 5.018 4.320 -0.073 0.000 0.252 328 K C -1.903 174.807 176.600 0.185 0.000 0.933 328 K CA -0.355 56.010 56.287 0.131 0.000 0.792 328 K CB 1.652 34.203 32.500 0.085 0.000 1.185 328 K HN 0.707 nan 8.250 nan 0.000 0.425 329 I N 4.010 124.686 120.570 0.177 0.000 2.499 329 I HA 0.261 4.388 4.170 -0.073 0.000 0.288 329 I C -0.812 175.372 176.117 0.112 0.000 1.048 329 I CA -1.226 60.178 61.300 0.174 0.000 1.062 329 I CB 2.217 40.297 38.000 0.133 0.000 1.238 329 I HN 0.270 nan 8.210 nan 0.000 0.426 330 V N 4.612 124.597 119.914 0.117 0.000 2.394 330 V HA 0.509 4.585 4.120 -0.073 0.000 0.282 330 V C -0.048 176.059 176.094 0.021 0.000 1.031 330 V CA -0.284 62.009 62.300 -0.011 0.000 0.881 330 V CB 1.573 33.346 31.823 -0.082 0.000 0.982 330 V HN 0.767 nan 8.190 nan 0.000 0.451 331 S N 4.076 119.732 115.700 -0.073 0.000 2.575 331 S HA 0.653 5.079 4.470 -0.073 0.000 0.278 331 S C -1.361 173.202 174.600 -0.062 0.000 1.139 331 S CA -0.607 57.607 58.200 0.023 0.000 0.954 331 S CB 0.800 64.061 63.200 0.103 0.000 1.054 331 S HN 0.537 nan 8.310 nan 0.000 0.483 332 W N 3.469 124.681 121.300 -0.146 0.000 2.298 332 W HA 0.701 5.318 4.660 -0.072 0.000 0.358 332 W C -0.465 176.082 176.519 0.047 0.000 1.241 332 W CA -0.174 57.007 57.345 -0.273 0.000 1.385 332 W CB 0.633 29.383 29.460 -1.183 0.000 1.225 332 W HN 0.677 nan 8.180 nan 0.000 0.654 333 Y N -1.295 119.062 120.300 0.095 0.000 2.521 333 Y HA 0.216 4.718 4.550 -0.080 0.000 0.326 333 Y C -1.299 174.684 175.900 0.138 0.000 1.176 333 Y CA -2.237 55.933 58.100 0.117 0.000 1.079 333 Y CB 0.421 38.934 38.460 0.088 0.000 1.341 333 Y HN 0.376 nan 8.280 nan 0.000 0.456 334 D N 4.032 124.558 120.400 0.211 0.000 2.453 334 D HA 0.047 4.643 4.640 -0.073 0.000 0.223 334 D C 0.710 177.122 176.300 0.186 0.000 1.183 334 D CA 0.099 54.191 54.000 0.154 0.000 0.933 334 D CB 0.314 41.285 40.800 0.286 0.000 1.038 334 D HN 0.815 nan 8.370 nan 0.000 0.513 335 N N 2.786 121.457 118.700 -0.048 0.000 2.396 335 N HA -0.238 4.458 4.740 -0.073 0.000 0.191 335 N C 0.608 176.252 175.510 0.223 0.000 1.015 335 N CA 1.130 54.250 53.050 0.117 0.000 0.893 335 N CB 0.102 38.521 38.487 -0.114 0.000 0.956 335 N HN 0.582 nan 8.380 nan 0.000 0.445 336 E N -0.840 119.514 120.200 0.257 0.000 2.175 336 E HA 0.051 4.357 4.350 -0.073 0.000 0.195 336 E C 1.562 178.352 176.600 0.316 0.000 0.934 336 E CA -0.178 56.397 56.400 0.293 0.000 0.870 336 E CB -0.177 29.744 29.700 0.369 0.000 0.838 336 E HN 0.324 nan 8.360 nan 0.000 0.474 337 W N 1.677 123.040 121.300 0.106 0.000 2.408 337 W HA -0.046 4.561 4.660 -0.089 0.000 0.311 337 W C 2.139 178.779 176.519 0.201 0.000 1.190 337 W CA 1.616 59.014 57.345 0.088 0.000 1.321 337 W CB -0.138 29.353 29.460 0.052 0.000 1.143 337 W HN 0.129 nan 8.180 nan 0.000 0.501 338 G N -0.300 108.711 108.800 0.351 0.000 2.511 338 G HA2 -0.404 3.512 3.960 -0.073 0.000 0.216 338 G HA3 -0.404 3.512 3.960 -0.073 0.000 0.216 338 G C 1.255 176.249 174.900 0.157 0.000 1.218 338 G CA 1.331 46.567 45.100 0.226 0.000 0.788 338 G HN 0.364 nan 8.290 nan 0.000 0.560 339 Y N 1.882 122.244 120.300 0.104 0.000 2.193 339 Y HA -0.214 4.291 4.550 -0.074 0.000 0.285 339 Y C 3.154 179.034 175.900 -0.033 0.000 1.166 339 Y CA 2.040 60.165 58.100 0.043 0.000 1.181 339 Y CB -0.147 38.358 38.460 0.075 0.000 0.976 339 Y HN 0.232 nan 8.280 nan 0.000 0.520 340 S N -0.904 114.768 115.700 -0.046 0.000 2.382 340 S HA -0.196 4.230 4.470 -0.073 0.000 0.228 340 S C 1.707 176.074 174.600 -0.389 0.000 1.027 340 S CA 1.239 59.286 58.200 -0.254 0.000 0.991 340 S CB -0.455 62.525 63.200 -0.367 0.000 0.823 340 S HN 0.627 nan 8.310 nan 0.000 0.469 341 H N 0.642 119.496 119.070 -0.360 0.000 2.428 341 H HA 0.132 4.656 4.556 -0.054 0.000 0.296 341 H C 2.195 177.354 175.328 -0.282 0.000 1.062 341 H CA 0.789 56.646 56.048 -0.319 0.000 1.350 341 H CB 0.146 29.752 29.762 -0.261 0.000 1.403 341 H HN 0.153 nan 8.280 nan 0.000 0.533 342 R N 0.610 120.993 120.500 -0.196 0.000 2.075 342 R HA -0.072 4.224 4.340 -0.073 0.000 0.232 342 R C 2.511 178.609 176.300 -0.335 0.000 1.126 342 R CA 0.449 56.390 56.100 -0.266 0.000 0.963 342 R CB -0.955 29.163 30.300 -0.303 0.000 0.858 342 R HN 0.141 nan 8.270 nan 0.000 0.435 343 V N 0.871 120.517 119.914 -0.446 0.000 2.231 343 V HA -0.261 3.815 4.120 -0.073 0.000 0.248 343 V C 2.604 178.536 176.094 -0.270 0.000 1.054 343 V CA 2.003 64.080 62.300 -0.372 0.000 1.015 343 V CB -0.625 30.989 31.823 -0.349 0.000 0.638 343 V HN 0.039 nan 8.190 nan 0.000 0.444 344 V N 0.144 119.894 119.914 -0.274 0.000 2.324 344 V HA -0.300 3.776 4.120 -0.073 0.000 0.250 344 V C 2.271 178.237 176.094 -0.213 0.000 1.060 344 V CA 2.318 64.472 62.300 -0.243 0.000 1.042 344 V CB -0.789 30.864 31.823 -0.283 0.000 0.650 344 V HN 0.583 nan 8.190 nan 0.000 0.450 345 D N -0.358 119.919 120.400 -0.206 0.000 2.144 345 D HA -0.140 4.456 4.640 -0.073 0.000 0.199 345 D C 1.931 178.124 176.300 -0.178 0.000 0.984 345 D CA 1.029 54.918 54.000 -0.184 0.000 0.834 345 D CB -0.266 40.415 40.800 -0.198 0.000 0.955 345 D HN 0.342 nan 8.370 nan 0.000 0.465 346 L N 0.514 121.617 121.223 -0.200 0.000 2.056 346 L HA -0.114 4.182 4.340 -0.073 0.000 0.207 346 L C 2.225 178.994 176.870 -0.170 0.000 1.078 346 L CA 1.259 55.999 54.840 -0.167 0.000 0.749 346 L CB -0.541 41.407 42.059 -0.184 0.000 0.901 346 L HN -0.124 nan 8.230 nan 0.000 0.433 347 V N 0.160 119.950 119.914 -0.207 0.000 2.343 347 V HA -0.276 3.800 4.120 -0.073 0.000 0.247 347 V C 2.760 178.648 176.094 -0.343 0.000 1.051 347 V CA 1.947 64.080 62.300 -0.278 0.000 1.036 347 V CB -0.702 30.961 31.823 -0.266 0.000 0.654 347 V HN 0.456 nan 8.190 nan 0.000 0.451 348 R N -0.644 119.711 120.500 -0.242 0.000 2.096 348 R HA -0.197 4.099 4.340 -0.073 0.000 0.235 348 R C 2.292 178.516 176.300 -0.128 0.000 1.127 348 R CA 1.886 57.867 56.100 -0.199 0.000 0.968 348 R CB -0.686 29.532 30.300 -0.138 0.000 0.861 348 R HN 0.663 nan 8.270 nan 0.000 0.440 349 H N 1.118 120.086 119.070 -0.169 0.000 2.293 349 H HA -0.037 4.477 4.556 -0.071 0.000 0.300 349 H C 2.138 177.429 175.328 -0.062 0.000 1.082 349 H CA 2.047 58.045 56.048 -0.083 0.000 1.308 349 H CB -0.192 29.529 29.762 -0.069 0.000 1.375 349 H HN -0.008 nan 8.280 nan 0.000 0.495 350 M N 0.048 119.441 119.600 -0.345 0.000 2.115 350 M HA -0.202 4.234 4.480 -0.073 0.000 0.258 350 M C 2.691 178.937 176.300 -0.090 0.000 1.071 350 M CA 1.858 56.939 55.300 -0.365 0.000 1.100 350 M CB -0.584 31.757 32.600 -0.431 0.000 1.292 350 M HN 0.457 nan 8.290 nan 0.000 0.415 351 A N -0.308 122.359 122.820 -0.254 0.000 1.954 351 A HA -0.293 3.983 4.320 -0.073 0.000 0.222 351 A C 2.255 179.812 177.584 -0.045 0.000 1.199 351 A CA 2.716 54.621 52.037 -0.221 0.000 0.657 351 A CB -1.248 17.441 19.000 -0.517 0.000 0.823 351 A HN 0.552 nan 8.150 nan 0.000 0.463 352 S N -1.088 114.558 115.700 -0.090 0.000 2.338 352 S HA -0.163 4.263 4.470 -0.073 0.000 0.218 352 S C 2.124 176.718 174.600 -0.011 0.000 1.032 352 S CA 1.597 59.773 58.200 -0.040 0.000 0.999 352 S CB -0.263 62.920 63.200 -0.029 0.000 0.905 352 S HN 0.493 nan 8.310 nan 0.000 0.439 353 K N 1.343 121.719 120.400 -0.041 0.000 2.147 353 K HA -0.033 4.243 4.320 -0.073 0.000 0.205 353 K C 1.782 178.411 176.600 0.048 0.000 1.049 353 K CA 1.156 57.450 56.287 0.010 0.000 0.936 353 K CB -0.845 31.668 32.500 0.021 0.000 0.722 353 K HN 0.472 nan 8.250 nan 0.000 0.446 354 D N 0.466 120.939 120.400 0.122 0.000 2.117 354 D HA -0.134 4.462 4.640 -0.073 0.000 0.197 354 D C 1.972 178.314 176.300 0.071 0.000 0.987 354 D CA 0.889 54.960 54.000 0.118 0.000 0.829 354 D CB 0.142 41.076 40.800 0.223 0.000 0.961 354 D HN 0.063 nan 8.370 nan 0.000 0.460 355 R N 0.430 120.971 120.500 0.068 0.000 2.075 355 R HA 0.023 4.319 4.340 -0.073 0.000 0.226 355 R C 2.309 178.624 176.300 0.025 0.000 1.114 355 R CA 0.436 56.564 56.100 0.046 0.000 0.972 355 R CB -1.191 29.135 30.300 0.043 0.000 0.869 355 R HN 0.082 nan 8.270 nan 0.000 0.437 356 S N 0.724 116.436 115.700 0.020 0.000 2.474 356 S HA -0.003 4.423 4.470 -0.073 0.000 0.235 356 S C 1.668 176.269 174.600 0.001 0.000 0.997 356 S CA 0.890 59.096 58.200 0.011 0.000 0.949 356 S CB -0.004 63.203 63.200 0.012 0.000 0.766 356 S HN 0.394 nan 8.310 nan 0.000 0.517 357 A N 0.442 123.261 122.820 -0.003 0.000 2.251 357 A HA 0.350 4.626 4.320 -0.073 0.000 0.209 357 A C 1.375 178.953 177.584 -0.011 0.000 1.187 357 A CA -0.013 52.013 52.037 -0.019 0.000 0.823 357 A CB -0.027 18.949 19.000 -0.040 0.000 0.846 357 A HN 0.505 nan 8.150 nan 0.000 0.486 358 R N -0.829 119.671 120.500 0.001 0.000 2.688 358 R HA 0.542 4.838 4.340 -0.073 0.000 0.396 358 R C -0.932 175.372 176.300 0.007 0.000 1.081 358 R CA 0.035 56.137 56.100 0.004 0.000 1.093 358 R CB 0.444 30.751 30.300 0.011 0.000 1.338 358 R HN 0.296 nan 8.270 nan 0.000 0.613 359 L N 0.000 121.225 121.223 0.004 0.000 2.949 359 L HA 0.000 4.296 4.340 -0.073 0.000 0.249 359 L CA 0.000 54.843 54.840 0.005 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