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 1nm1_1_A DATA FIRST_RESID 4 DATA SEQUENCE DVQALVIDNG SGMCKAGFAG DDAPRAVFPS IVGRPRHTXX XXXXXXKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNTPAMY VAIQAVLSLY ASGRTTGIVM DATA SEQUENCE DSGDGVSHTV PIYEGYALPH AILRLDLAGR DLTDYMMKIL TERGYSFTTT DATA SEQUENCE AEREIVRDIK EKLAYVALDF EQEMATAASS SALEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPEALFQ PSFLGMESAG IHETTYNSIM KCDVDIRKDL YGNVVLSGGT DATA SEQUENCE TMFPGIADRM NKELTALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWISKEEYD ESGPSIVHRK CF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.333 176.300 0.055 0.000 2.045 4 D CA 0.000 54.031 54.000 0.051 0.000 0.868 4 D CB 0.000 40.824 40.800 0.041 0.000 0.688 5 V N 0.433 120.400 119.914 0.089 0.000 2.919 5 V HA 0.858 4.988 4.120 0.017 0.000 0.316 5 V C -0.056 176.120 176.094 0.136 0.000 1.077 5 V CA -0.876 61.474 62.300 0.082 0.000 0.977 5 V CB 1.954 33.827 31.823 0.083 0.000 1.039 5 V HN 0.810 nan 8.190 nan 0.000 0.441 6 Q N 2.005 121.901 119.800 0.159 0.000 2.348 6 Q HA 0.711 5.061 4.340 0.017 0.000 0.265 6 Q C -0.525 175.678 176.000 0.338 0.000 0.998 6 Q CA -0.122 55.842 55.803 0.268 0.000 0.831 6 Q CB 1.469 30.407 28.738 0.333 0.000 1.251 6 Q HN 1.015 nan 8.270 nan 0.000 0.456 7 A N 4.555 127.531 122.820 0.260 0.000 2.302 7 A HA 0.728 5.059 4.320 0.017 0.000 0.285 7 A C -0.875 176.776 177.584 0.112 0.000 1.105 7 A CA -0.580 51.579 52.037 0.203 0.000 0.816 7 A CB 0.538 19.692 19.000 0.256 0.000 1.067 7 A HN 0.805 nan 8.150 nan 0.000 0.489 8 L N 0.888 122.118 121.223 0.010 0.000 2.330 8 L HA 0.677 5.027 4.340 0.017 0.000 0.271 8 L C -0.884 175.931 176.870 -0.091 0.000 1.013 8 L CA -1.002 53.768 54.840 -0.117 0.000 0.816 8 L CB 1.825 43.768 42.059 -0.192 0.000 1.287 8 L HN 0.375 nan 8.230 nan 0.000 0.435 9 V N 3.083 122.944 119.914 -0.087 0.000 2.483 9 V HA 0.477 4.607 4.120 0.017 0.000 0.297 9 V C -0.348 175.790 176.094 0.074 0.000 1.027 9 V CA -0.249 61.973 62.300 -0.130 0.000 0.855 9 V CB 1.998 33.493 31.823 -0.547 0.000 0.995 9 V HN 0.496 nan 8.190 nan 0.000 0.424 10 I N 3.649 124.234 120.570 0.025 0.000 2.410 10 I HA 0.407 4.587 4.170 0.017 0.000 0.286 10 I C -0.994 175.197 176.117 0.123 0.000 1.009 10 I CA -0.353 61.005 61.300 0.097 0.000 1.111 10 I CB 2.010 40.020 38.000 0.017 0.000 1.262 10 I HN 0.525 nan 8.210 nan 0.000 0.443 11 D N 6.669 127.181 120.400 0.187 0.000 2.443 11 D HA 0.159 4.810 4.640 0.017 0.000 0.221 11 D C -0.390 175.957 176.300 0.080 0.000 1.097 11 D CA -0.390 53.696 54.000 0.144 0.000 0.865 11 D CB 0.635 41.563 40.800 0.212 0.000 1.034 11 D HN 0.329 nan 8.370 nan 0.000 0.511 12 N N 3.321 122.073 118.700 0.087 0.000 2.605 12 N HA 0.214 4.965 4.740 0.017 0.000 0.258 12 N C 0.474 175.979 175.510 -0.010 0.000 1.156 12 N CA -0.202 52.868 53.050 0.032 0.000 1.008 12 N CB 1.042 39.584 38.487 0.091 0.000 1.354 12 N HN 0.387 nan 8.380 nan 0.000 0.509 13 G N 0.194 108.967 108.800 -0.045 0.000 2.507 13 G HA2 0.108 4.079 3.960 0.017 0.000 0.271 13 G HA3 0.108 4.079 3.960 0.017 0.000 0.271 13 G C 0.789 175.651 174.900 -0.063 0.000 1.189 13 G CA -0.491 44.585 45.100 -0.040 0.000 0.859 13 G HN 0.308 nan 8.290 nan 0.000 0.542 14 S N 0.618 116.287 115.700 -0.053 0.000 2.383 14 S HA -0.083 4.398 4.470 0.017 0.000 0.227 14 S C 2.300 176.875 174.600 -0.041 0.000 1.026 14 S CA 1.477 59.639 58.200 -0.063 0.000 0.981 14 S CB -0.075 63.068 63.200 -0.095 0.000 0.818 14 S HN 0.798 nan 8.310 nan 0.000 0.472 15 G N 0.046 108.818 108.800 -0.047 0.000 2.645 15 G HA2 0.289 4.260 3.960 0.017 0.000 0.207 15 G HA3 0.289 4.260 3.960 0.017 0.000 0.207 15 G C 0.298 175.172 174.900 -0.044 0.000 1.145 15 G CA -0.011 45.076 45.100 -0.023 0.000 0.831 15 G HN 0.246 nan 8.290 nan 0.000 0.563 16 M N 0.457 120.005 119.600 -0.085 0.000 2.395 16 M HA 0.395 4.885 4.480 0.017 0.000 0.307 16 M C -1.354 174.800 176.300 -0.244 0.000 1.091 16 M CA -0.684 54.521 55.300 -0.157 0.000 0.919 16 M CB 1.750 34.291 32.600 -0.097 0.000 1.662 16 M HN -0.087 nan 8.290 nan 0.000 0.440 17 C N 2.731 121.726 119.300 -0.508 0.000 2.388 17 C HA 0.548 5.019 4.460 0.017 0.000 0.362 17 C C 0.372 175.042 174.990 -0.533 0.000 1.266 17 C CA -0.376 58.301 59.018 -0.569 0.000 2.028 17 C CB 0.553 27.736 27.740 -0.928 0.000 2.440 17 C HN 0.665 nan 8.230 nan 0.000 0.547 18 K N 2.332 122.586 120.400 -0.244 0.000 2.358 18 K HA 0.733 5.064 4.320 0.017 0.000 0.260 18 K C -0.563 175.979 176.600 -0.097 0.000 0.956 18 K CA 0.217 56.374 56.287 -0.216 0.000 0.834 18 K CB 1.522 33.967 32.500 -0.091 0.000 1.102 18 K HN 0.799 nan 8.250 nan 0.000 0.431 19 A N 1.627 124.343 122.820 -0.174 0.000 2.435 19 A HA 0.950 5.280 4.320 0.017 0.000 0.304 19 A C -0.396 177.097 177.584 -0.151 0.000 1.064 19 A CA -0.202 51.820 52.037 -0.024 0.000 0.727 19 A CB 1.720 20.721 19.000 0.002 0.000 1.284 19 A HN 0.704 nan 8.150 nan 0.000 0.415 20 G N -0.537 108.274 108.800 0.019 0.000 2.428 20 G HA2 0.549 4.519 3.960 0.017 0.000 0.305 20 G HA3 0.549 4.519 3.960 0.017 0.000 0.305 20 G C -1.737 173.047 174.900 -0.194 0.000 1.260 20 G CA -0.623 44.429 45.100 -0.080 0.000 0.853 20 G HN 0.606 nan 8.290 nan 0.000 0.480 21 F N 1.362 121.493 119.950 0.301 0.000 2.436 21 F HA 0.676 5.214 4.527 0.018 0.000 0.340 21 F C 0.945 176.858 175.800 0.189 0.000 1.113 21 F CA -0.383 57.724 58.000 0.178 0.000 1.022 21 F CB 2.072 41.128 39.000 0.094 0.000 1.128 21 F HN 0.642 nan 8.300 nan 0.000 0.466 22 A N 2.057 124.981 122.820 0.174 0.000 2.546 22 A HA 0.428 4.758 4.320 0.017 0.000 0.243 22 A C 1.233 178.876 177.584 0.099 0.000 1.063 22 A CA 0.893 52.937 52.037 0.012 0.000 0.757 22 A CB -0.683 18.282 19.000 -0.058 0.000 0.991 22 A HN 1.554 nan 8.150 nan 0.000 0.503 23 G N 2.065 110.899 108.800 0.056 0.000 2.259 23 G HA2 -0.163 3.807 3.960 0.017 0.000 0.217 23 G HA3 -0.163 3.807 3.960 0.017 0.000 0.217 23 G C -0.068 174.911 174.900 0.132 0.000 1.001 23 G CA 0.235 45.382 45.100 0.079 0.000 0.627 23 G HN 0.785 nan 8.290 nan 0.000 0.501 24 D N 1.142 121.687 120.400 0.241 0.000 2.313 24 D HA 0.460 5.111 4.640 0.017 0.000 0.247 24 D C 1.083 177.575 176.300 0.321 0.000 1.094 24 D CA 0.200 54.357 54.000 0.262 0.000 0.925 24 D CB 1.101 42.096 40.800 0.325 0.000 1.188 24 D HN 0.312 nan 8.370 nan 0.000 0.430 25 D N -0.441 120.086 120.400 0.212 0.000 2.340 25 D HA 0.210 4.860 4.640 0.017 0.000 0.220 25 D C -0.234 176.206 176.300 0.232 0.000 1.039 25 D CA -0.289 53.843 54.000 0.219 0.000 0.866 25 D CB 0.128 41.002 40.800 0.123 0.000 0.913 25 D HN 0.278 nan 8.370 nan 0.000 0.523 26 A N 0.331 123.205 122.820 0.091 0.000 2.604 26 A HA 0.589 4.920 4.320 0.017 0.000 0.295 26 A C -2.981 174.016 177.584 -0.979 0.000 1.067 26 A CA -1.423 50.427 52.037 -0.312 0.000 0.683 26 A CB 1.320 20.192 19.000 -0.215 0.000 1.281 26 A HN -0.049 nan 8.150 nan 0.000 0.407 27 P HA 0.363 nan 4.420 nan 0.000 0.271 27 P C 0.873 177.734 177.300 -0.732 0.000 1.216 27 P CA 0.133 62.238 63.100 -1.659 0.000 0.771 27 P CB 0.906 31.572 31.700 -1.723 0.000 0.864 28 R N 2.211 122.466 120.500 -0.409 0.000 2.148 28 R HA 0.276 4.627 4.340 0.017 0.000 0.223 28 R C 1.333 177.545 176.300 -0.148 0.000 1.088 28 R CA 1.469 57.473 56.100 -0.161 0.000 0.985 28 R CB -0.859 29.483 30.300 0.070 0.000 0.880 28 R HN 0.756 nan 8.270 nan 0.000 0.451 29 A N -0.122 122.596 122.820 -0.170 0.000 2.359 29 A HA 0.658 4.988 4.320 0.017 0.000 0.303 29 A C -1.264 176.308 177.584 -0.021 0.000 1.066 29 A CA -0.485 51.542 52.037 -0.017 0.000 0.730 29 A CB 2.092 21.155 19.000 0.105 0.000 1.211 29 A HN 0.328 nan 8.150 nan 0.000 0.439 30 V N 3.380 123.311 119.914 0.029 0.000 2.483 30 V HA 0.747 4.877 4.120 0.017 0.000 0.297 30 V C -0.907 175.253 176.094 0.111 0.000 1.027 30 V CA -0.353 61.907 62.300 -0.066 0.000 0.855 30 V CB 0.547 32.303 31.823 -0.111 0.000 0.995 30 V HN 0.950 nan 8.190 nan 0.000 0.424 31 F N 3.605 123.541 119.950 -0.024 0.000 2.668 31 F HA 0.867 5.401 4.527 0.012 0.000 0.309 31 F C -3.187 172.609 175.800 -0.008 0.000 1.117 31 F CA -3.141 54.857 58.000 -0.004 0.000 0.951 31 F CB 1.340 40.352 39.000 0.018 0.000 1.323 31 F HN 0.223 nan 8.300 nan 0.000 0.451 32 P HA 0.041 nan 4.420 nan 0.000 0.265 32 P C -0.228 177.084 177.300 0.020 0.000 1.193 32 P CA 0.042 63.164 63.100 0.036 0.000 0.765 32 P CB 1.044 32.784 31.700 0.068 0.000 0.823 33 S N 3.607 119.266 115.700 -0.069 0.000 4.139 33 S HA 0.307 4.787 4.470 0.017 0.000 0.215 33 S C -0.168 174.360 174.600 -0.121 0.000 1.390 33 S CA -0.378 57.768 58.200 -0.091 0.000 0.885 33 S CB -1.663 61.467 63.200 -0.118 0.000 1.560 33 S HN 0.217 nan 8.310 nan 0.000 0.449 34 I N 2.481 122.964 120.570 -0.146 0.000 2.647 34 I HA 0.472 4.652 4.170 0.017 0.000 0.295 34 I C -0.844 175.136 176.117 -0.229 0.000 1.078 34 I CA -1.038 60.062 61.300 -0.332 0.000 1.048 34 I CB 2.451 40.215 38.000 -0.393 0.000 1.239 34 I HN 0.018 nan 8.210 nan 0.000 0.421 35 V N 3.575 123.337 119.914 -0.253 0.000 2.495 35 V HA 0.726 4.857 4.120 0.017 0.000 0.298 35 V C 0.268 176.281 176.094 -0.135 0.000 1.031 35 V CA -0.451 61.758 62.300 -0.151 0.000 0.871 35 V CB 1.693 33.445 31.823 -0.119 0.000 0.988 35 V HN 0.904 nan 8.190 nan 0.000 0.432 36 G N 3.984 112.751 108.800 -0.056 0.000 2.452 36 G HA2 0.787 4.757 3.960 0.017 0.000 0.324 36 G HA3 0.787 4.757 3.960 0.017 0.000 0.324 36 G C -0.931 173.998 174.900 0.048 0.000 1.214 36 G CA -0.703 44.377 45.100 -0.033 0.000 0.947 36 G HN 0.587 nan 8.290 nan 0.000 0.478 37 R N 1.278 121.788 120.500 0.017 0.000 2.771 37 R HA 0.401 4.751 4.340 0.017 0.000 0.274 37 R C -2.761 173.552 176.300 0.022 0.000 0.987 37 R CA -1.886 54.241 56.100 0.044 0.000 0.908 37 R CB 2.735 33.041 30.300 0.010 0.000 1.213 37 R HN 0.286 nan 8.270 nan 0.000 0.468 38 P HA -0.062 nan 4.420 nan 0.000 0.258 38 P C 0.034 177.322 177.300 -0.019 0.000 1.172 38 P CA 0.492 63.608 63.100 0.027 0.000 0.762 38 P CB 0.476 32.206 31.700 0.050 0.000 0.764 39 R N 3.239 123.707 120.500 -0.052 0.000 2.083 39 R HA -0.202 4.148 4.340 0.017 0.000 0.237 39 R C 1.016 177.134 176.300 -0.304 0.000 1.137 39 R CA 1.948 57.944 56.100 -0.173 0.000 0.951 39 R CB -0.104 30.087 30.300 -0.180 0.000 0.851 39 R HN 0.629 nan 8.270 nan 0.000 0.434 40 H N -2.675 116.398 119.070 0.005 0.000 3.017 40 H HA 0.378 4.962 4.556 0.046 0.000 0.255 40 H C 0.271 175.604 175.328 0.009 0.000 0.990 40 H CA 0.821 56.873 56.048 0.006 0.000 1.205 40 H CB 1.664 31.428 29.762 0.004 0.000 1.460 40 H HN 0.448 nan 8.280 nan 0.000 0.478 51 D N 0.639 120.971 120.400 -0.115 0.000 2.178 51 D HA -0.067 4.584 4.640 0.017 0.000 0.201 51 D C 0.803 177.082 176.300 -0.035 0.000 0.980 51 D CA 2.630 56.598 54.000 -0.052 0.000 0.842 51 D CB 0.411 41.179 40.800 -0.054 0.000 0.948 51 D HN 0.888 nan 8.370 nan 0.000 0.472 52 S N -1.548 114.072 115.700 -0.134 0.000 2.596 52 S HA 0.570 5.051 4.470 0.017 0.000 0.270 52 S C -1.268 173.198 174.600 -0.223 0.000 1.155 52 S CA -0.971 57.200 58.200 -0.048 0.000 0.827 52 S CB 1.706 64.885 63.200 -0.035 0.000 1.130 52 S HN -0.023 nan 8.310 nan 0.000 0.467 53 Y N -0.714 119.539 120.300 -0.078 0.000 2.576 53 Y HA 0.803 5.364 4.550 0.018 0.000 0.346 53 Y C -0.318 175.467 175.900 -0.192 0.000 1.018 53 Y CA -0.989 57.043 58.100 -0.114 0.000 1.050 53 Y CB 2.095 40.498 38.460 -0.095 0.000 1.280 53 Y HN 0.689 nan 8.280 nan 0.000 0.474 54 V N 0.733 120.531 119.914 -0.194 0.000 3.007 54 V HA 0.800 4.931 4.120 0.017 0.000 0.311 54 V C 0.395 176.241 176.094 -0.413 0.000 1.120 54 V CA -0.332 61.740 62.300 -0.380 0.000 0.980 54 V CB 1.356 32.796 31.823 -0.638 0.000 1.033 54 V HN 1.106 nan 8.190 nan 0.000 0.429 55 G N 2.749 111.458 108.800 -0.152 0.000 2.550 55 G HA2 -0.262 3.709 3.960 0.017 0.000 0.277 55 G HA3 -0.262 3.709 3.960 0.017 0.000 0.277 55 G C 0.543 175.460 174.900 0.029 0.000 1.190 55 G CA 0.684 45.817 45.100 0.055 0.000 0.971 55 G HN 0.676 nan 8.290 nan 0.000 0.559 56 D N 0.514 120.953 120.400 0.065 0.000 2.123 56 D HA -0.094 4.557 4.640 0.017 0.000 0.196 56 D C 2.127 178.434 176.300 0.013 0.000 0.992 56 D CA 1.699 55.728 54.000 0.049 0.000 0.833 56 D CB -0.211 40.627 40.800 0.064 0.000 0.954 56 D HN 0.670 nan 8.370 nan 0.000 0.455 57 E N 0.786 120.993 120.200 0.012 0.000 2.106 57 E HA -0.128 4.232 4.350 0.017 0.000 0.192 57 E C 2.024 178.599 176.600 -0.043 0.000 0.984 57 E CA 1.023 57.435 56.400 0.020 0.000 0.806 57 E CB 0.037 29.807 29.700 0.116 0.000 0.750 57 E HN 0.164 nan 8.360 nan 0.000 0.458 58 A N 0.726 123.524 122.820 -0.036 0.000 1.898 58 A HA -0.250 4.081 4.320 0.017 0.000 0.216 58 A C 2.163 179.685 177.584 -0.103 0.000 1.181 58 A CA 1.731 53.718 52.037 -0.084 0.000 0.620 58 A CB -0.693 18.268 19.000 -0.065 0.000 0.819 58 A HN 0.364 nan 8.150 nan 0.000 0.442 59 Q N 0.957 120.720 119.800 -0.061 0.000 2.084 59 Q HA -0.162 4.189 4.340 0.017 0.000 0.202 59 Q C 2.135 178.111 176.000 -0.040 0.000 0.978 59 Q CA 2.803 58.584 55.803 -0.037 0.000 0.844 59 Q CB -0.496 28.241 28.738 -0.001 0.000 0.898 59 Q HN 0.707 nan 8.270 nan 0.000 0.426 60 S N -0.661 115.013 115.700 -0.044 0.000 2.428 60 S HA -0.049 4.431 4.470 0.017 0.000 0.230 60 S C 1.304 175.859 174.600 -0.076 0.000 1.014 60 S CA 0.833 59.008 58.200 -0.043 0.000 0.957 60 S CB -0.132 63.051 63.200 -0.028 0.000 0.784 60 S HN 0.389 nan 8.310 nan 0.000 0.499 61 K N 1.361 121.681 120.400 -0.135 0.000 2.500 61 K HA 0.193 4.523 4.320 0.017 0.000 0.206 61 K C 1.695 178.200 176.600 -0.159 0.000 1.034 61 K CA -0.157 56.017 56.287 -0.188 0.000 1.179 61 K CB 0.123 32.400 32.500 -0.373 0.000 0.884 61 K HN 0.565 nan 8.250 nan 0.000 0.493 62 R N -0.017 120.422 120.500 -0.102 0.000 2.200 62 R HA -0.092 4.258 4.340 0.017 0.000 0.234 62 R C 1.824 178.092 176.300 -0.053 0.000 1.127 62 R CA 1.474 57.532 56.100 -0.071 0.000 0.989 62 R CB -0.711 29.569 30.300 -0.034 0.000 0.869 62 R HN 0.109 nan 8.270 nan 0.000 0.459 63 G N 2.541 111.311 108.800 -0.050 0.000 2.448 63 G HA2 -0.147 3.824 3.960 0.017 0.000 0.219 63 G HA3 -0.147 3.824 3.960 0.017 0.000 0.219 63 G C 1.474 176.360 174.900 -0.023 0.000 1.127 63 G CA 0.859 45.942 45.100 -0.027 0.000 0.766 63 G HN 0.530 nan 8.290 nan 0.000 0.552 64 I N -2.265 118.274 120.570 -0.052 0.000 4.147 64 I HA 0.495 4.676 4.170 0.017 0.000 0.329 64 I C -0.380 175.703 176.117 -0.057 0.000 1.424 64 I CA -0.081 61.197 61.300 -0.036 0.000 1.127 64 I CB -0.345 37.629 38.000 -0.043 0.000 1.128 64 I HN -0.102 nan 8.210 nan 0.000 0.417 65 L N 0.865 122.039 121.223 -0.082 0.000 2.341 65 L HA 0.520 4.870 4.340 0.017 0.000 0.267 65 L C 0.105 176.934 176.870 -0.068 0.000 1.009 65 L CA -0.598 54.193 54.840 -0.082 0.000 0.819 65 L CB 2.258 44.241 42.059 -0.127 0.000 1.323 65 L HN -0.043 nan 8.230 nan 0.000 0.425 66 T N 2.709 117.225 114.554 -0.064 0.000 2.749 66 T HA 0.580 4.941 4.350 0.017 0.000 0.287 66 T C -0.503 174.161 174.700 -0.059 0.000 0.970 66 T CA -0.439 61.627 62.100 -0.058 0.000 0.980 66 T CB 0.078 68.907 68.868 -0.066 0.000 0.924 66 T HN 0.322 nan 8.240 nan 0.000 0.456 67 L N 3.749 124.939 121.223 -0.055 0.000 2.334 67 L HA 0.766 5.116 4.340 0.017 0.000 0.277 67 L C 0.589 177.375 176.870 -0.139 0.000 1.075 67 L CA -0.884 53.878 54.840 -0.129 0.000 0.804 67 L CB 0.862 42.835 42.059 -0.144 0.000 1.174 67 L HN 0.726 nan 8.230 nan 0.000 0.438 68 K N 2.089 122.314 120.400 -0.292 0.000 2.422 68 K HA 0.647 4.978 4.320 0.017 0.000 0.251 68 K C -1.552 174.780 176.600 -0.447 0.000 0.933 68 K CA -0.605 55.566 56.287 -0.193 0.000 0.798 68 K CB 1.528 33.971 32.500 -0.096 0.000 1.238 68 K HN 0.437 nan 8.250 nan 0.000 0.428 69 Y N 2.579 122.835 120.300 -0.074 0.000 2.575 69 Y HA 0.287 4.813 4.550 -0.040 0.000 0.326 69 Y C -1.486 174.343 175.900 -0.119 0.000 0.979 69 Y CA -2.691 55.352 58.100 -0.094 0.000 1.286 69 Y CB 1.690 40.097 38.460 -0.089 0.000 1.093 69 Y HN 0.603 nan 8.280 nan 0.000 0.501 70 P HA -0.032 nan 4.420 nan 0.000 0.230 70 P C -0.042 177.143 177.300 -0.192 0.000 1.158 70 P CA 1.164 64.168 63.100 -0.160 0.000 0.769 70 P CB 0.732 32.290 31.700 -0.236 0.000 0.807 71 I N 0.101 120.593 120.570 -0.130 0.000 2.362 71 I HA 0.344 4.525 4.170 0.017 0.000 0.289 71 I C -0.044 176.030 176.117 -0.071 0.000 0.994 71 I CA -0.880 60.343 61.300 -0.127 0.000 1.158 71 I CB 1.768 39.691 38.000 -0.129 0.000 1.315 71 I HN -0.263 nan 8.210 nan 0.000 0.451 72 E N 5.057 125.227 120.200 -0.050 0.000 2.218 72 E HA 0.374 4.735 4.350 0.017 0.000 0.263 72 E C -0.591 176.045 176.600 0.060 0.000 0.879 72 E CA -0.669 55.707 56.400 -0.040 0.000 0.762 72 E CB 0.489 30.213 29.700 0.040 0.000 1.166 72 E HN 0.542 nan 8.360 nan 0.000 0.415 73 H N 2.844 121.896 119.070 -0.031 0.000 2.862 73 H HA -0.193 4.374 4.556 0.018 0.000 0.290 73 H C 0.994 176.338 175.328 0.026 0.000 1.211 73 H CA 1.422 57.461 56.048 -0.015 0.000 1.140 73 H CB -1.345 28.406 29.762 -0.017 0.000 1.341 73 H HN 0.949 nan 8.280 nan 0.000 0.392 74 G N -1.215 107.622 108.800 0.061 0.000 2.205 74 G HA2 -0.309 3.662 3.960 0.017 0.000 0.261 74 G HA3 -0.309 3.662 3.960 0.017 0.000 0.261 74 G C 0.187 175.122 174.900 0.058 0.000 0.980 74 G CA 0.249 45.389 45.100 0.066 0.000 0.632 74 G HN 0.423 nan 8.290 nan 0.000 0.533 75 I N 1.595 122.200 120.570 0.058 0.000 2.359 75 I HA 0.423 4.604 4.170 0.017 0.000 0.294 75 I C 0.962 177.033 176.117 -0.076 0.000 0.987 75 I CA -1.126 60.194 61.300 0.033 0.000 1.225 75 I CB 1.417 39.460 38.000 0.071 0.000 1.366 75 I HN -0.128 nan 8.210 nan 0.000 0.466 76 V N 6.207 126.009 119.914 -0.187 0.000 2.521 76 V HA 0.072 4.203 4.120 0.017 0.000 0.286 76 V C 1.421 177.236 176.094 -0.466 0.000 1.034 76 V CA 0.366 62.368 62.300 -0.497 0.000 1.045 76 V CB 0.947 32.106 31.823 -1.107 0.000 0.974 76 V HN 0.995 nan 8.190 nan 0.000 0.480 77 T N 0.105 114.427 114.554 -0.386 0.000 2.985 77 T HA 0.163 4.524 4.350 0.017 0.000 0.254 77 T C 0.566 175.104 174.700 -0.270 0.000 1.021 77 T CA -0.131 61.824 62.100 -0.242 0.000 0.957 77 T CB 0.092 68.896 68.868 -0.106 0.000 1.047 77 T HN 0.494 nan 8.240 nan 0.000 0.511 78 N N -0.428 118.029 118.700 -0.406 0.000 2.558 78 N HA 0.207 4.957 4.740 0.017 0.000 0.285 78 N C -0.871 174.436 175.510 -0.338 0.000 1.112 78 N CA -0.545 52.348 53.050 -0.261 0.000 0.857 78 N CB 1.131 39.535 38.487 -0.139 0.000 1.376 78 N HN 0.258 nan 8.380 nan 0.000 0.526 79 W N 1.665 122.971 121.300 0.011 0.000 2.519 79 W HA 0.058 4.734 4.660 0.026 0.000 0.266 79 W C 1.533 178.072 176.519 0.032 0.000 1.253 79 W CA 0.015 57.376 57.345 0.027 0.000 1.274 79 W CB 0.443 29.948 29.460 0.076 0.000 1.114 79 W HN 0.481 nan 8.180 nan 0.000 0.596 80 D N 0.283 120.794 120.400 0.186 0.000 2.123 80 D HA -0.152 4.498 4.640 0.017 0.000 0.200 80 D C 1.397 177.739 176.300 0.070 0.000 0.976 80 D CA 1.408 55.486 54.000 0.130 0.000 0.831 80 D CB -0.421 40.431 40.800 0.087 0.000 0.974 80 D HN 0.120 nan 8.370 nan 0.000 0.469 81 D N 0.269 120.666 120.400 -0.004 0.000 2.144 81 D HA -0.106 4.544 4.640 0.017 0.000 0.200 81 D C 1.981 178.215 176.300 -0.108 0.000 0.978 81 D CA 0.471 54.436 54.000 -0.058 0.000 0.833 81 D CB -0.195 40.544 40.800 -0.101 0.000 0.961 81 D HN 0.082 nan 8.370 nan 0.000 0.470 82 M N 0.914 120.402 119.600 -0.187 0.000 2.159 82 M HA -0.109 4.382 4.480 0.017 0.000 0.263 82 M C 1.709 177.857 176.300 -0.254 0.000 1.063 82 M CA 1.452 56.503 55.300 -0.416 0.000 1.110 82 M CB -0.140 32.089 32.600 -0.618 0.000 1.374 82 M HN -0.083 nan 8.290 nan 0.000 0.411 83 E N -0.483 119.807 120.200 0.150 0.000 2.110 83 E HA -0.225 4.136 4.350 0.017 0.000 0.193 83 E C 1.904 178.789 176.600 0.476 0.000 0.988 83 E CA 1.228 57.931 56.400 0.505 0.000 0.804 83 E CB -0.050 29.897 29.700 0.410 0.000 0.745 83 E HN 0.564 nan 8.360 nan 0.000 0.458 84 K N 0.279 120.819 120.400 0.234 0.000 2.097 84 K HA -0.094 4.237 4.320 0.017 0.000 0.205 84 K C 2.185 178.917 176.600 0.218 0.000 1.050 84 K CA 0.881 57.297 56.287 0.214 0.000 0.938 84 K CB -0.072 32.473 32.500 0.076 0.000 0.718 84 K HN 0.159 nan 8.250 nan 0.000 0.442 85 I N -0.092 120.519 120.570 0.069 0.000 2.179 85 I HA -0.266 3.915 4.170 0.017 0.000 0.242 85 I C 2.234 178.437 176.117 0.144 0.000 1.088 85 I CA 1.124 62.455 61.300 0.052 0.000 1.357 85 I CB -0.335 37.583 38.000 -0.137 0.000 1.051 85 I HN 0.276 nan 8.210 nan 0.000 0.409 86 W N 0.836 122.168 121.300 0.054 0.000 2.358 86 W HA -0.220 4.457 4.660 0.028 0.000 0.303 86 W C 2.727 179.062 176.519 -0.306 0.000 1.208 86 W CA 1.705 58.889 57.345 -0.269 0.000 1.274 86 W CB -1.375 27.949 29.460 -0.226 0.000 1.138 86 W HN 0.342 nan 8.180 nan 0.000 0.515 87 H N -1.395 117.912 119.070 0.396 0.000 2.319 87 H HA -0.247 4.319 4.556 0.017 0.000 0.299 87 H C 2.306 177.863 175.328 0.381 0.000 1.092 87 H CA 2.723 59.106 56.048 0.559 0.000 1.302 87 H CB -0.521 29.609 29.762 0.613 0.000 1.373 87 H HN 0.139 nan 8.280 nan 0.000 0.497 88 H N -0.669 118.570 119.070 0.281 0.000 2.321 88 H HA -0.102 4.469 4.556 0.025 0.000 0.300 88 H C 2.080 177.362 175.328 -0.077 0.000 1.087 88 H CA 2.338 58.453 56.048 0.113 0.000 1.319 88 H CB -0.410 29.366 29.762 0.024 0.000 1.379 88 H HN 0.361 nan 8.280 nan 0.000 0.501 89 T N 0.224 114.707 114.554 -0.119 0.000 2.665 89 T HA -0.200 4.160 4.350 0.017 0.000 0.268 89 T C 1.776 176.251 174.700 -0.374 0.000 1.035 89 T CA 1.839 63.782 62.100 -0.262 0.000 1.151 89 T CB -0.597 68.146 68.868 -0.208 0.000 0.862 89 T HN 0.277 nan 8.240 nan 0.000 0.438 90 F N -0.256 119.514 119.950 -0.300 0.000 2.060 90 F HA -0.045 4.494 4.527 0.020 0.000 0.295 90 F C 2.303 177.809 175.800 -0.490 0.000 1.120 90 F CA 1.119 58.820 58.000 -0.497 0.000 1.205 90 F CB -0.462 38.078 39.000 -0.768 0.000 0.986 90 F HN 0.150 nan 8.300 nan 0.000 0.470 91 Y N -0.266 119.990 120.300 -0.073 0.000 2.337 91 Y HA -0.103 4.456 4.550 0.016 0.000 0.293 91 Y C 2.025 177.846 175.900 -0.132 0.000 1.123 91 Y CA 0.713 58.754 58.100 -0.098 0.000 1.201 91 Y CB -0.282 38.105 38.460 -0.123 0.000 1.011 91 Y HN 0.051 nan 8.280 nan 0.000 0.545 92 N N -0.836 117.780 118.700 -0.140 0.000 2.508 92 N HA -0.055 4.696 4.740 0.017 0.000 0.186 92 N C 1.517 176.825 175.510 -0.337 0.000 1.034 92 N CA 0.776 53.657 53.050 -0.281 0.000 0.885 92 N CB -0.090 38.078 38.487 -0.533 0.000 1.135 92 N HN 0.293 nan 8.380 nan 0.000 0.435 93 E N 1.093 121.008 120.200 -0.474 0.000 2.033 93 E HA 0.094 4.455 4.350 0.017 0.000 0.189 93 E C 1.966 178.477 176.600 -0.149 0.000 0.979 93 E CA 0.543 56.744 56.400 -0.332 0.000 0.802 93 E CB 0.014 29.463 29.700 -0.417 0.000 0.763 93 E HN 0.283 nan 8.360 nan 0.000 0.449 94 L N 0.249 121.385 121.223 -0.144 0.000 2.477 94 L HA 0.151 4.502 4.340 0.017 0.000 0.220 94 L C 0.171 177.079 176.870 0.064 0.000 1.106 94 L CA -0.012 54.799 54.840 -0.047 0.000 0.851 94 L CB 0.014 41.938 42.059 -0.225 0.000 0.994 94 L HN 0.004 nan 8.230 nan 0.000 0.462 95 R N 0.488 120.983 120.500 -0.009 0.000 3.267 95 R HA -0.126 4.225 4.340 0.017 0.000 0.254 95 R C -0.541 175.788 176.300 0.048 0.000 0.993 95 R CA 0.675 56.793 56.100 0.031 0.000 0.670 95 R CB -2.539 27.790 30.300 0.048 0.000 1.125 95 R HN 0.348 nan 8.270 nan 0.000 0.434 96 V N -4.029 115.865 119.914 -0.033 0.000 3.126 96 V HA 0.958 5.089 4.120 0.017 0.000 0.314 96 V C -0.020 175.970 176.094 -0.173 0.000 1.138 96 V CA -0.670 61.612 62.300 -0.030 0.000 1.034 96 V CB 2.533 34.252 31.823 -0.174 0.000 1.075 96 V HN 0.300 nan 8.190 nan 0.000 0.442 97 A N 2.268 125.055 122.820 -0.055 0.000 2.253 97 A HA 0.769 5.100 4.320 0.017 0.000 0.316 97 A C -1.325 176.140 177.584 -0.198 0.000 1.327 97 A CA -1.646 50.311 52.037 -0.134 0.000 0.917 97 A CB 0.678 19.691 19.000 0.020 0.000 1.162 97 A HN 0.784 nan 8.150 nan 0.000 0.535 98 P HA -0.244 nan 4.420 nan 0.000 0.217 98 P C 1.040 178.115 177.300 -0.376 0.000 1.148 98 P CA 1.465 64.108 63.100 -0.761 0.000 0.828 98 P CB 0.171 30.955 31.700 -1.526 0.000 0.783 99 E N 0.195 120.264 120.200 -0.218 0.000 2.472 99 E HA -0.168 4.193 4.350 0.017 0.000 0.200 99 E C 0.856 177.369 176.600 -0.145 0.000 1.046 99 E CA 0.979 57.296 56.400 -0.138 0.000 0.871 99 E CB -0.500 29.163 29.700 -0.061 0.000 0.806 99 E HN 0.261 nan 8.360 nan 0.000 0.533 100 E N 0.600 120.698 120.200 -0.170 0.000 2.481 100 E HA 0.135 4.496 4.350 0.017 0.000 0.198 100 E C -0.104 176.171 176.600 -0.541 0.000 1.027 100 E CA 0.114 56.323 56.400 -0.319 0.000 0.900 100 E CB 0.252 29.726 29.700 -0.378 0.000 0.993 100 E HN 0.435 nan 8.360 nan 0.000 0.482 101 H N -0.091 118.864 119.070 -0.193 0.000 2.771 101 H HA 0.333 4.899 4.556 0.018 0.000 0.361 101 H C -2.527 172.648 175.328 -0.255 0.000 1.108 101 H CA -2.060 53.882 56.048 -0.177 0.000 1.201 101 H CB 2.185 31.872 29.762 -0.126 0.000 1.681 101 H HN -0.180 nan 8.280 nan 0.000 0.534 102 P HA 0.056 nan 4.420 nan 0.000 0.271 102 P C -0.506 176.723 177.300 -0.118 0.000 1.216 102 P CA -0.284 62.603 63.100 -0.355 0.000 0.776 102 P CB 0.904 32.242 31.700 -0.603 0.000 0.881 103 V N 4.340 124.173 119.914 -0.134 0.000 2.483 103 V HA 0.338 4.468 4.120 0.017 0.000 0.297 103 V C -0.077 176.038 176.094 0.034 0.000 1.027 103 V CA -0.678 61.588 62.300 -0.057 0.000 0.855 103 V CB 1.727 33.474 31.823 -0.126 0.000 0.995 103 V HN 0.434 nan 8.190 nan 0.000 0.424 104 L N 6.320 127.585 121.223 0.070 0.000 2.272 104 L HA 0.656 5.006 4.340 0.017 0.000 0.289 104 L C -1.071 175.816 176.870 0.028 0.000 1.032 104 L CA -0.283 54.633 54.840 0.126 0.000 0.810 104 L CB 0.941 43.028 42.059 0.046 0.000 1.205 104 L HN 0.562 nan 8.230 nan 0.000 0.422 105 L N 3.827 125.078 121.223 0.047 0.000 2.330 105 L HA 0.606 4.956 4.340 0.017 0.000 0.271 105 L C 0.318 177.228 176.870 0.067 0.000 1.013 105 L CA -0.645 54.217 54.840 0.036 0.000 0.816 105 L CB 2.200 44.266 42.059 0.011 0.000 1.287 105 L HN 0.614 nan 8.230 nan 0.000 0.435 106 T N -1.352 113.250 114.554 0.081 0.000 2.943 106 T HA 0.672 5.032 4.350 0.017 0.000 0.284 106 T C -0.624 174.131 174.700 0.092 0.000 1.015 106 T CA -0.711 61.430 62.100 0.068 0.000 1.042 106 T CB 1.903 70.802 68.868 0.053 0.000 1.055 106 T HN 0.752 nan 8.240 nan 0.000 0.500 107 E N 0.566 120.806 120.200 0.066 0.000 2.408 107 E HA 0.665 5.025 4.350 0.017 0.000 0.275 107 E C -0.808 175.816 176.600 0.040 0.000 0.935 107 E CA -1.606 54.840 56.400 0.078 0.000 0.775 107 E CB 1.664 31.417 29.700 0.088 0.000 1.277 107 E HN 0.852 nan 8.360 nan 0.000 0.455 108 A N 1.945 124.793 122.820 0.048 0.000 2.366 108 A HA 0.493 4.824 4.320 0.017 0.000 0.249 108 A C -2.259 175.285 177.584 -0.067 0.000 1.084 108 A CA -1.271 50.772 52.037 0.011 0.000 0.794 108 A CB -0.372 18.675 19.000 0.080 0.000 1.034 108 A HN 0.512 nan 8.150 nan 0.000 0.491 109 P HA 0.310 nan 4.420 nan 0.000 0.271 109 P C 0.011 177.206 177.300 -0.175 0.000 1.216 109 P CA 0.138 63.077 63.100 -0.269 0.000 0.776 109 P CB 0.276 31.661 31.700 -0.524 0.000 0.881 110 L N -1.665 119.518 121.223 -0.066 0.000 4.089 110 L HA -0.257 4.093 4.340 0.017 0.000 0.408 110 L C 0.428 177.323 176.870 0.042 0.000 1.184 110 L CA -0.071 54.769 54.840 0.000 0.000 0.947 110 L CB -1.974 40.085 42.059 0.001 0.000 2.066 110 L HN 0.507 nan 8.230 nan 0.000 0.851 111 N N 2.148 120.881 118.700 0.055 0.000 2.447 111 N HA 0.222 4.972 4.740 0.017 0.000 0.263 111 N C -2.057 173.525 175.510 0.120 0.000 1.226 111 N CA -0.940 52.169 53.050 0.099 0.000 0.906 111 N CB 0.675 39.231 38.487 0.114 0.000 1.060 111 N HN -0.013 nan 8.380 nan 0.000 0.468 112 P HA 0.016 nan 4.420 nan 0.000 0.264 112 P C 0.571 177.966 177.300 0.159 0.000 1.179 112 P CA 0.249 63.426 63.100 0.129 0.000 0.763 112 P CB 0.319 32.102 31.700 0.138 0.000 0.806 113 K N 2.855 123.335 120.400 0.133 0.000 2.074 113 K HA -0.210 4.121 4.320 0.017 0.000 0.209 113 K C 2.110 178.853 176.600 0.238 0.000 1.048 113 K CA 2.327 58.728 56.287 0.192 0.000 0.926 113 K CB -1.693 30.810 32.500 0.005 0.000 0.713 113 K HN 0.565 nan 8.250 nan 0.000 0.444 114 A N 1.774 124.691 122.820 0.161 0.000 1.908 114 A HA -0.227 4.103 4.320 0.017 0.000 0.218 114 A C 2.270 179.936 177.584 0.138 0.000 1.181 114 A CA 2.089 54.207 52.037 0.136 0.000 0.627 114 A CB -0.578 18.493 19.000 0.118 0.000 0.818 114 A HN 0.676 nan 8.150 nan 0.000 0.445 115 N N -0.191 118.646 118.700 0.227 0.000 2.188 115 N HA -0.118 4.632 4.740 0.017 0.000 0.184 115 N C 1.798 177.458 175.510 0.252 0.000 1.018 115 N CA 1.515 54.779 53.050 0.357 0.000 0.858 115 N CB -0.351 38.411 38.487 0.458 0.000 0.989 115 N HN 0.566 nan 8.380 nan 0.000 0.426 116 R N 0.906 121.532 120.500 0.209 0.000 2.081 116 R HA -0.056 4.294 4.340 0.017 0.000 0.235 116 R C 1.770 178.104 176.300 0.057 0.000 1.131 116 R CA 1.179 57.367 56.100 0.147 0.000 0.960 116 R CB -0.385 30.004 30.300 0.147 0.000 0.856 116 R HN 0.457 nan 8.270 nan 0.000 0.436 117 E N 0.753 120.980 120.200 0.045 0.000 2.077 117 E HA -0.157 4.203 4.350 0.017 0.000 0.193 117 E C 2.004 178.579 176.600 -0.040 0.000 0.989 117 E CA 0.656 57.059 56.400 0.005 0.000 0.800 117 E CB 0.009 29.742 29.700 0.055 0.000 0.746 117 E HN 0.055 nan 8.360 nan 0.000 0.452 118 K N 1.232 121.530 120.400 -0.169 0.000 2.020 118 K HA -0.158 4.172 4.320 0.017 0.000 0.212 118 K C 2.059 178.451 176.600 -0.346 0.000 1.050 118 K CA 1.347 57.356 56.287 -0.462 0.000 0.929 118 K CB -0.523 31.298 32.500 -1.132 0.000 0.714 118 K HN 0.162 nan 8.250 nan 0.000 0.443 119 M N 0.419 119.920 119.600 -0.164 0.000 2.106 119 M HA -0.204 4.286 4.480 0.017 0.000 0.259 119 M C 1.669 177.954 176.300 -0.026 0.000 1.068 119 M CA 1.962 57.347 55.300 0.142 0.000 1.100 119 M CB -0.218 32.573 32.600 0.318 0.000 1.351 119 M HN 0.085 nan 8.290 nan 0.000 0.404 120 T N 0.039 114.579 114.554 -0.022 0.000 2.701 120 T HA -0.237 4.124 4.350 0.017 0.000 0.263 120 T C 1.615 176.283 174.700 -0.052 0.000 1.040 120 T CA 1.813 63.906 62.100 -0.011 0.000 1.147 120 T CB -0.334 68.604 68.868 0.117 0.000 0.865 120 T HN 0.568 nan 8.240 nan 0.000 0.426 121 Q N 0.386 120.193 119.800 0.011 0.000 2.061 121 Q HA -0.102 4.249 4.340 0.017 0.000 0.204 121 Q C 2.310 178.277 176.000 -0.055 0.000 0.984 121 Q CA 1.468 57.282 55.803 0.019 0.000 0.846 121 Q CB -0.344 28.450 28.738 0.094 0.000 0.902 121 Q HN 0.527 nan 8.270 nan 0.000 0.421 122 I N 0.261 120.815 120.570 -0.026 0.000 2.163 122 I HA -0.316 3.864 4.170 0.017 0.000 0.243 122 I C 2.417 178.543 176.117 0.016 0.000 1.085 122 I CA 0.888 62.218 61.300 0.049 0.000 1.347 122 I CB -0.247 37.922 38.000 0.282 0.000 1.044 122 I HN 0.372 nan 8.210 nan 0.000 0.408 123 M N -0.260 119.274 119.600 -0.109 0.000 2.080 123 M HA -0.210 4.281 4.480 0.017 0.000 0.260 123 M C 2.383 178.473 176.300 -0.350 0.000 1.068 123 M CA 2.089 57.250 55.300 -0.231 0.000 1.109 123 M CB -1.201 31.058 32.600 -0.570 0.000 1.342 123 M HN 0.132 nan 8.290 nan 0.000 0.405 124 F N 0.430 120.185 119.950 -0.325 0.000 2.149 124 F HA -0.083 4.455 4.527 0.018 0.000 0.294 124 F C 2.476 178.136 175.800 -0.232 0.000 1.095 124 F CA 1.136 58.897 58.000 -0.399 0.000 1.276 124 F CB -0.631 37.798 39.000 -0.952 0.000 1.023 124 F HN 0.268 nan 8.300 nan 0.000 0.480 125 E N -0.850 119.336 120.200 -0.023 0.000 2.086 125 E HA -0.085 4.275 4.350 0.017 0.000 0.190 125 E C 2.073 178.639 176.600 -0.056 0.000 0.975 125 E CA 1.575 57.987 56.400 0.020 0.000 0.813 125 E CB -0.237 29.501 29.700 0.063 0.000 0.768 125 E HN 0.256 nan 8.360 nan 0.000 0.457 126 T N 0.295 114.761 114.554 -0.146 0.000 2.814 126 T HA -0.010 4.351 4.350 0.017 0.000 0.254 126 T C 1.291 175.717 174.700 -0.456 0.000 1.037 126 T CA 0.861 62.753 62.100 -0.348 0.000 1.143 126 T CB -0.141 68.402 68.868 -0.542 0.000 0.866 126 T HN 0.070 nan 8.240 nan 0.000 0.431 127 F N 1.140 121.079 119.950 -0.018 0.000 2.749 127 F HA 0.346 4.882 4.527 0.015 0.000 0.300 127 F C 1.179 176.878 175.800 -0.169 0.000 1.103 127 F CA -0.376 57.564 58.000 -0.100 0.000 1.342 127 F CB -0.497 38.383 39.000 -0.200 0.000 1.098 127 F HN 0.176 nan 8.300 nan 0.000 0.586 128 N N 1.581 120.277 118.700 -0.008 0.000 2.721 128 N HA -0.189 4.562 4.740 0.017 0.000 0.249 128 N C -0.253 175.212 175.510 -0.075 0.000 1.072 128 N CA 0.186 53.233 53.050 -0.006 0.000 0.710 128 N CB -0.695 37.798 38.487 0.010 0.000 0.993 128 N HN 0.308 nan 8.380 nan 0.000 0.547 129 T N -1.696 112.734 114.554 -0.206 0.000 2.930 129 T HA 0.190 4.551 4.350 0.017 0.000 0.306 129 T C -1.116 173.481 174.700 -0.173 0.000 1.045 129 T CA -0.970 60.945 62.100 -0.309 0.000 1.134 129 T CB 1.430 69.988 68.868 -0.517 0.000 0.961 129 T HN 0.060 nan 8.240 nan 0.000 0.545 130 P HA 0.183 nan 4.420 nan 0.000 0.223 130 P C 0.197 177.441 177.300 -0.093 0.000 1.151 130 P CA 0.628 63.675 63.100 -0.089 0.000 0.787 130 P CB 0.089 31.697 31.700 -0.154 0.000 0.788 131 A N -0.845 121.803 122.820 -0.287 0.000 2.597 131 A HA 0.729 5.059 4.320 0.017 0.000 0.292 131 A C -1.168 176.152 177.584 -0.440 0.000 1.057 131 A CA -0.602 51.195 52.037 -0.401 0.000 0.674 131 A CB 0.876 19.086 19.000 -1.318 0.000 1.278 131 A HN 0.084 nan 8.150 nan 0.000 0.416 132 M N -0.100 119.377 119.600 -0.204 0.000 2.682 132 M HA 0.881 5.372 4.480 0.017 0.000 0.272 132 M C -1.363 175.064 176.300 0.211 0.000 1.232 132 M CA -0.514 54.721 55.300 -0.109 0.000 0.849 132 M CB 1.550 33.929 32.600 -0.367 0.000 1.695 132 M HN 1.259 nan 8.290 nan 0.000 0.481 133 Y N 0.033 120.396 120.300 0.105 0.000 2.552 133 Y HA 0.795 5.355 4.550 0.018 0.000 0.337 133 Y C -2.154 173.824 175.900 0.129 0.000 1.094 133 Y CA -0.892 57.325 58.100 0.196 0.000 1.028 133 Y CB 2.110 40.805 38.460 0.392 0.000 1.321 133 Y HN 0.763 nan 8.280 nan 0.000 0.456 134 V N 4.561 124.254 119.914 -0.369 0.000 2.448 134 V HA 0.888 5.018 4.120 0.017 0.000 0.295 134 V C -0.501 175.433 176.094 -0.266 0.000 1.025 134 V CA -0.390 61.798 62.300 -0.186 0.000 0.859 134 V CB 1.118 32.871 31.823 -0.117 0.000 0.988 134 V HN 0.879 nan 8.190 nan 0.000 0.431 135 A N 5.222 128.047 122.820 0.009 0.000 2.374 135 A HA 0.865 5.195 4.320 0.017 0.000 0.317 135 A C -0.560 177.031 177.584 0.012 0.000 1.094 135 A CA -0.731 51.348 52.037 0.070 0.000 0.765 135 A CB 0.942 20.063 19.000 0.202 0.000 1.268 135 A HN 0.785 nan 8.150 nan 0.000 0.438 136 I N 2.278 122.833 120.570 -0.025 0.000 2.533 136 I HA -0.022 4.159 4.170 0.017 0.000 0.284 136 I C 1.461 177.537 176.117 -0.069 0.000 1.109 136 I CA 0.074 61.343 61.300 -0.050 0.000 1.412 136 I CB 0.977 38.929 38.000 -0.080 0.000 1.396 136 I HN 0.910 nan 8.210 nan 0.000 0.543 137 Q N 4.755 124.529 119.800 -0.044 0.000 2.045 137 Q HA -0.272 4.079 4.340 0.017 0.000 0.206 137 Q C 2.313 178.271 176.000 -0.070 0.000 0.991 137 Q CA 2.350 58.132 55.803 -0.035 0.000 0.851 137 Q CB -0.224 28.514 28.738 0.000 0.000 0.911 137 Q HN 0.916 nan 8.270 nan 0.000 0.418 138 A N 0.263 123.033 122.820 -0.084 0.000 1.917 138 A HA -0.200 4.131 4.320 0.017 0.000 0.219 138 A C 2.365 179.845 177.584 -0.173 0.000 1.182 138 A CA 1.800 53.778 52.037 -0.099 0.000 0.633 138 A CB -0.914 18.028 19.000 -0.096 0.000 0.819 138 A HN 0.247 nan 8.150 nan 0.000 0.448 139 V N 0.120 119.886 119.914 -0.246 0.000 2.343 139 V HA -0.263 3.868 4.120 0.017 0.000 0.247 139 V C 2.545 178.265 176.094 -0.624 0.000 1.051 139 V CA 1.907 63.926 62.300 -0.469 0.000 1.036 139 V CB -0.804 30.721 31.823 -0.497 0.000 0.654 139 V HN 0.576 nan 8.190 nan 0.000 0.451 140 L N -0.257 120.762 121.223 -0.342 0.000 2.083 140 L HA -0.169 4.181 4.340 0.017 0.000 0.209 140 L C 2.635 179.440 176.870 -0.108 0.000 1.083 140 L CA 1.659 56.389 54.840 -0.183 0.000 0.752 140 L CB -0.664 41.346 42.059 -0.082 0.000 0.899 140 L HN 0.311 nan 8.230 nan 0.000 0.433 141 S N 0.034 115.674 115.700 -0.100 0.000 2.368 141 S HA -0.171 4.309 4.470 0.017 0.000 0.225 141 S C 1.853 176.430 174.600 -0.038 0.000 1.030 141 S CA 1.180 59.357 58.200 -0.038 0.000 0.999 141 S CB -0.284 62.900 63.200 -0.026 0.000 0.844 141 S HN 0.242 nan 8.310 nan 0.000 0.459 142 L N 0.915 122.072 121.223 -0.109 0.000 2.017 142 L HA -0.098 4.253 4.340 0.017 0.000 0.208 142 L C 1.919 178.816 176.870 0.046 0.000 1.073 142 L CA 1.756 56.556 54.840 -0.068 0.000 0.745 142 L CB -0.724 41.248 42.059 -0.145 0.000 0.894 142 L HN 0.413 nan 8.230 nan 0.000 0.432 143 Y N -0.814 119.457 120.300 -0.048 0.000 2.165 143 Y HA -0.301 4.260 4.550 0.018 0.000 0.286 143 Y C 2.526 178.401 175.900 -0.042 0.000 1.155 143 Y CA 0.407 58.473 58.100 -0.057 0.000 1.164 143 Y CB -0.485 37.927 38.460 -0.081 0.000 0.978 143 Y HN 0.379 nan 8.280 nan 0.000 0.513 144 A N 0.043 122.942 122.820 0.132 0.000 2.024 144 A HA -0.223 4.107 4.320 0.017 0.000 0.220 144 A C 2.202 179.824 177.584 0.063 0.000 1.164 144 A CA 1.887 53.970 52.037 0.077 0.000 0.643 144 A CB -0.862 18.177 19.000 0.064 0.000 0.806 144 A HN 0.483 nan 8.150 nan 0.000 0.451 145 S N -1.509 114.228 115.700 0.062 0.000 2.603 145 S HA 0.370 4.851 4.470 0.017 0.000 0.220 145 S C 1.224 175.853 174.600 0.047 0.000 0.967 145 S CA 0.915 59.144 58.200 0.049 0.000 0.920 145 S CB -0.624 62.601 63.200 0.041 0.000 0.773 145 S HN 1.967 nan 8.310 nan 0.000 0.529 146 G N 1.244 110.077 108.800 0.055 0.000 2.225 146 G HA2 -0.238 3.733 3.960 0.017 0.000 0.264 146 G HA3 -0.238 3.733 3.960 0.017 0.000 0.264 146 G C -0.138 174.785 174.900 0.039 0.000 1.060 146 G CA -0.034 45.087 45.100 0.036 0.000 0.833 146 G HN 0.669 nan 8.290 nan 0.000 0.498 147 R N -1.476 119.066 120.500 0.070 0.000 2.771 147 R HA 0.712 5.062 4.340 0.017 0.000 0.274 147 R C 1.106 177.468 176.300 0.104 0.000 0.987 147 R CA -0.293 55.844 56.100 0.061 0.000 0.908 147 R CB 1.343 31.672 30.300 0.050 0.000 1.213 147 R HN 0.309 nan 8.270 nan 0.000 0.468 148 T N -3.491 111.098 114.554 0.058 0.000 2.985 148 T HA 0.146 4.506 4.350 0.017 0.000 0.254 148 T C 0.462 175.169 174.700 0.013 0.000 1.021 148 T CA 0.179 62.323 62.100 0.074 0.000 0.957 148 T CB 0.507 69.379 68.868 0.007 0.000 1.047 148 T HN 0.391 nan 8.240 nan 0.000 0.511 149 T N 0.982 115.535 114.554 -0.002 0.000 2.861 149 T HA 0.736 5.097 4.350 0.017 0.000 0.287 149 T C -0.212 174.511 174.700 0.038 0.000 1.003 149 T CA -0.186 61.919 62.100 0.008 0.000 0.977 149 T CB 1.652 70.512 68.868 -0.014 0.000 0.996 149 T HN 0.728 nan 8.240 nan 0.000 0.448 150 G N 1.330 110.157 108.800 0.045 0.000 2.320 150 G HA2 0.443 4.414 3.960 0.017 0.000 0.297 150 G HA3 0.443 4.414 3.960 0.017 0.000 0.297 150 G C -2.158 172.748 174.900 0.010 0.000 1.344 150 G CA -0.831 44.288 45.100 0.033 0.000 0.851 150 G HN 0.851 nan 8.290 nan 0.000 0.567 151 I N 0.570 121.139 120.570 -0.001 0.000 2.406 151 I HA 0.673 4.854 4.170 0.017 0.000 0.290 151 I C -0.615 175.496 176.117 -0.010 0.000 0.999 151 I CA -1.056 60.231 61.300 -0.022 0.000 1.124 151 I CB 1.668 39.639 38.000 -0.047 0.000 1.289 151 I HN 0.347 nan 8.210 nan 0.000 0.441 152 V N 8.226 128.128 119.914 -0.020 0.000 2.427 152 V HA 0.388 4.518 4.120 0.017 0.000 0.286 152 V C 0.175 176.271 176.094 0.004 0.000 1.034 152 V CA -0.573 61.721 62.300 -0.011 0.000 0.893 152 V CB 1.542 33.347 31.823 -0.031 0.000 0.982 152 V HN 0.659 nan 8.190 nan 0.000 0.452 153 M N 4.823 124.433 119.600 0.016 0.000 2.036 153 M HA 0.411 4.902 4.480 0.017 0.000 0.337 153 M C -1.120 175.193 176.300 0.022 0.000 1.012 153 M CA -0.363 54.950 55.300 0.021 0.000 0.962 153 M CB 0.647 33.260 32.600 0.022 0.000 1.423 153 M HN 0.700 nan 8.290 nan 0.000 0.405 154 D N 2.855 123.278 120.400 0.038 0.000 2.373 154 D HA 0.307 4.957 4.640 0.017 0.000 0.227 154 D C -1.317 175.002 176.300 0.031 0.000 1.091 154 D CA 0.370 54.394 54.000 0.039 0.000 0.840 154 D CB 1.025 41.860 40.800 0.059 0.000 1.060 154 D HN 0.495 nan 8.370 nan 0.000 0.502 155 S N 2.377 118.081 115.700 0.007 0.000 2.596 155 S HA 0.725 5.206 4.470 0.017 0.000 0.318 155 S C 0.300 174.890 174.600 -0.016 0.000 1.097 155 S CA -0.428 57.764 58.200 -0.013 0.000 1.080 155 S CB 0.902 64.091 63.200 -0.018 0.000 0.991 155 S HN 0.526 nan 8.310 nan 0.000 0.471 156 G N 2.673 111.459 108.800 -0.023 0.000 3.110 156 G HA2 0.192 4.163 3.960 0.017 0.000 0.207 156 G HA3 0.192 4.163 3.960 0.017 0.000 0.207 156 G C 0.570 175.440 174.900 -0.050 0.000 1.841 156 G CA 0.298 45.378 45.100 -0.034 0.000 0.751 156 G HN 0.626 nan 8.290 nan 0.000 0.771 157 D N -0.118 120.243 120.400 -0.066 0.000 2.154 157 D HA 0.052 4.702 4.640 0.017 0.000 0.211 157 D C 2.184 178.406 176.300 -0.130 0.000 0.977 157 D CA 1.393 55.338 54.000 -0.092 0.000 0.869 157 D CB -0.068 40.672 40.800 -0.099 0.000 1.022 157 D HN 0.362 nan 8.370 nan 0.000 0.461 158 G N 0.432 109.119 108.800 -0.188 0.000 2.850 158 G HA2 0.264 4.234 3.960 0.017 0.000 0.211 158 G HA3 0.264 4.234 3.960 0.017 0.000 0.211 158 G C 0.230 175.027 174.900 -0.173 0.000 1.124 158 G CA 0.150 45.072 45.100 -0.297 0.000 0.769 158 G HN 0.263 nan 8.290 nan 0.000 0.535 159 V N 0.056 119.914 119.914 -0.093 0.000 3.007 159 V HA 0.753 4.883 4.120 0.017 0.000 0.311 159 V C -1.355 174.656 176.094 -0.138 0.000 1.120 159 V CA -0.611 61.650 62.300 -0.065 0.000 0.980 159 V CB 2.456 34.261 31.823 -0.029 0.000 1.033 159 V HN 0.030 nan 8.190 nan 0.000 0.429 160 S N 3.023 118.604 115.700 -0.198 0.000 2.519 160 S HA 0.674 5.154 4.470 0.017 0.000 0.309 160 S C -1.132 173.329 174.600 -0.233 0.000 1.100 160 S CA -0.339 57.768 58.200 -0.155 0.000 1.059 160 S CB 0.994 64.123 63.200 -0.117 0.000 1.008 160 S HN 0.863 nan 8.310 nan 0.000 0.478 161 H N 0.881 119.938 119.070 -0.022 0.000 2.529 161 H HA 0.574 5.140 4.556 0.017 0.000 0.348 161 H C -0.033 175.274 175.328 -0.034 0.000 1.152 161 H CA -0.589 55.443 56.048 -0.026 0.000 1.202 161 H CB 1.505 31.256 29.762 -0.019 0.000 1.562 161 H HN 0.561 nan 8.280 nan 0.000 0.515 162 T N 0.443 115.070 114.554 0.121 0.000 2.791 162 T HA 0.507 4.867 4.350 0.017 0.000 0.288 162 T C -0.837 173.868 174.700 0.009 0.000 0.999 162 T CA -0.852 61.269 62.100 0.035 0.000 0.952 162 T CB 0.499 69.365 68.868 -0.002 0.000 0.938 162 T HN 0.226 nan 8.240 nan 0.000 0.444 163 V N 5.326 125.229 119.914 -0.018 0.000 2.357 163 V HA 0.419 4.550 4.120 0.017 0.000 0.281 163 V C -2.582 173.474 176.094 -0.062 0.000 1.015 163 V CA -2.111 60.156 62.300 -0.056 0.000 0.827 163 V CB 1.326 33.104 31.823 -0.075 0.000 1.018 163 V HN 0.730 nan 8.190 nan 0.000 0.432 164 P HA 0.508 nan 4.420 nan 0.000 0.281 164 P C -0.736 176.547 177.300 -0.028 0.000 1.252 164 P CA -0.055 63.008 63.100 -0.061 0.000 0.778 164 P CB 0.887 32.526 31.700 -0.101 0.000 0.895 165 I N 3.244 123.823 120.570 0.015 0.000 2.533 165 I HA 0.391 4.571 4.170 0.017 0.000 0.290 165 I C -0.967 175.238 176.117 0.147 0.000 1.056 165 I CA -0.907 60.423 61.300 0.049 0.000 1.057 165 I CB 2.070 40.052 38.000 -0.030 0.000 1.240 165 I HN 0.304 nan 8.210 nan 0.000 0.423 166 Y N 5.067 125.401 120.300 0.057 0.000 2.338 166 Y HA 0.295 4.856 4.550 0.017 0.000 0.333 166 Y C 0.247 176.223 175.900 0.128 0.000 0.968 166 Y CA -0.441 57.706 58.100 0.078 0.000 1.123 166 Y CB 1.171 39.675 38.460 0.074 0.000 1.165 166 Y HN 0.676 nan 8.280 nan 0.000 0.452 167 E N 4.376 124.312 120.200 -0.439 0.000 2.269 167 E HA -0.303 4.057 4.350 0.017 0.000 0.223 167 E C 0.998 177.639 176.600 0.069 0.000 1.244 167 E CA 1.013 57.258 56.400 -0.259 0.000 0.713 167 E CB -1.347 28.123 29.700 -0.383 0.000 1.178 167 E HN 1.221 nan 8.360 nan 0.000 0.370 168 G N -1.176 107.674 108.800 0.083 0.000 2.213 168 G HA2 -0.332 3.638 3.960 0.017 0.000 0.236 168 G HA3 -0.332 3.638 3.960 0.017 0.000 0.236 168 G C -0.265 174.519 174.900 -0.193 0.000 0.991 168 G CA 0.320 45.464 45.100 0.074 0.000 0.629 168 G HN 0.271 nan 8.290 nan 0.000 0.517 169 Y N 1.143 121.447 120.300 0.007 0.000 2.376 169 Y HA 0.728 5.289 4.550 0.018 0.000 0.340 169 Y C 0.670 176.570 175.900 0.001 0.000 0.965 169 Y CA -0.557 57.526 58.100 -0.028 0.000 1.078 169 Y CB 1.830 40.266 38.460 -0.039 0.000 1.193 169 Y HN 0.481 nan 8.280 nan 0.000 0.452 170 A N 3.582 126.445 122.820 0.071 0.000 2.425 170 A HA 0.456 4.786 4.320 0.017 0.000 0.242 170 A C -0.537 177.100 177.584 0.088 0.000 1.077 170 A CA -0.297 51.760 52.037 0.034 0.000 0.781 170 A CB 0.058 19.043 19.000 -0.026 0.000 1.020 170 A HN 0.813 nan 8.150 nan 0.000 0.494 171 L N 3.157 124.386 121.223 0.009 0.000 2.321 171 L HA 0.249 4.600 4.340 0.017 0.000 0.272 171 L C -1.728 175.035 176.870 -0.177 0.000 1.050 171 L CA -1.630 53.181 54.840 -0.048 0.000 0.893 171 L CB 1.326 43.285 42.059 -0.167 0.000 1.272 171 L HN 0.532 nan 8.230 nan 0.000 0.435 172 P HA -0.243 nan 4.420 nan 0.000 0.216 172 P C 1.483 178.762 177.300 -0.034 0.000 1.154 172 P CA 1.516 64.620 63.100 0.006 0.000 0.865 172 P CB -0.120 31.638 31.700 0.097 0.000 0.789 173 H N -0.897 118.182 119.070 0.015 0.000 2.489 173 H HA 0.088 4.655 4.556 0.018 0.000 0.295 173 H C 1.244 176.566 175.328 -0.009 0.000 1.082 173 H CA 1.576 57.625 56.048 0.002 0.000 1.295 173 H CB -0.809 28.951 29.762 -0.003 0.000 1.380 173 H HN 0.109 nan 8.280 nan 0.000 0.548 174 A N 1.132 123.644 122.820 -0.515 0.000 2.390 174 A HA 0.310 4.641 4.320 0.017 0.000 0.232 174 A C 0.954 178.433 177.584 -0.175 0.000 1.233 174 A CA -0.523 51.324 52.037 -0.317 0.000 0.907 174 A CB -0.026 18.723 19.000 -0.418 0.000 0.967 174 A HN 0.215 nan 8.150 nan 0.000 0.512 175 I N 1.354 121.843 120.570 -0.135 0.000 2.496 175 I HA 0.210 4.391 4.170 0.017 0.000 0.285 175 I C -0.144 175.967 176.117 -0.010 0.000 1.080 175 I CA 0.447 61.707 61.300 -0.066 0.000 1.404 175 I CB 0.763 38.723 38.000 -0.067 0.000 1.403 175 I HN 0.198 nan 8.210 nan 0.000 0.539 176 L N 6.717 127.956 121.223 0.026 0.000 2.257 176 L HA 0.732 5.082 4.340 0.017 0.000 0.257 176 L C -0.395 176.532 176.870 0.094 0.000 1.033 176 L CA -0.992 53.871 54.840 0.037 0.000 0.835 176 L CB 2.224 44.277 42.059 -0.010 0.000 1.398 176 L HN 0.596 nan 8.230 nan 0.000 0.429 177 R N 1.003 121.511 120.500 0.013 0.000 2.629 177 R HA 0.512 4.863 4.340 0.017 0.000 0.266 177 R C -2.410 173.820 176.300 -0.117 0.000 1.051 177 R CA -0.772 55.273 56.100 -0.092 0.000 0.895 177 R CB 1.820 31.996 30.300 -0.208 0.000 1.246 177 R HN 0.591 nan 8.270 nan 0.000 0.459 178 L N 2.972 124.106 121.223 -0.149 0.000 2.305 178 L HA 0.364 4.715 4.340 0.017 0.000 0.284 178 L C -0.601 176.196 176.870 -0.120 0.000 1.013 178 L CA -0.596 54.171 54.840 -0.122 0.000 0.819 178 L CB 1.790 43.774 42.059 -0.125 0.000 1.227 178 L HN 0.791 nan 8.230 nan 0.000 0.417 179 D N 6.544 126.891 120.400 -0.088 0.000 2.801 179 D HA 0.209 4.860 4.640 0.017 0.000 0.232 179 D C -0.479 175.807 176.300 -0.023 0.000 1.128 179 D CA 0.531 54.509 54.000 -0.036 0.000 1.003 179 D CB 0.195 40.967 40.800 -0.047 0.000 1.110 179 D HN 0.319 nan 8.370 nan 0.000 0.477 180 L N 0.120 121.310 121.223 -0.055 0.000 2.588 180 L HA 0.594 4.944 4.340 0.017 0.000 0.263 180 L C -1.606 175.218 176.870 -0.076 0.000 0.935 180 L CA -0.293 54.507 54.840 -0.068 0.000 0.891 180 L CB 1.555 43.555 42.059 -0.099 0.000 1.318 180 L HN 0.135 nan 8.230 nan 0.000 0.409 181 A N 2.950 125.733 122.820 -0.062 0.000 3.742 181 A HA 0.677 5.008 4.320 0.017 0.000 0.282 181 A C 0.830 178.403 177.584 -0.019 0.000 1.117 181 A CA 0.204 52.212 52.037 -0.048 0.000 0.624 181 A CB -0.090 18.872 19.000 -0.063 0.000 1.548 181 A HN 0.857 nan 8.150 nan 0.000 0.723 182 G N 0.220 109.012 108.800 -0.013 0.000 2.476 182 G HA2 -0.274 3.696 3.960 0.017 0.000 0.218 182 G HA3 -0.274 3.696 3.960 0.017 0.000 0.218 182 G C 1.478 176.374 174.900 -0.006 0.000 1.164 182 G CA 1.713 46.817 45.100 0.006 0.000 0.768 182 G HN 1.007 nan 8.290 nan 0.000 0.560 183 R N 0.275 120.747 120.500 -0.047 0.000 2.092 183 R HA -0.004 4.346 4.340 0.017 0.000 0.231 183 R C 1.757 178.039 176.300 -0.030 0.000 1.119 183 R CA 1.728 57.793 56.100 -0.058 0.000 0.970 183 R CB -0.642 29.592 30.300 -0.110 0.000 0.864 183 R HN 0.236 nan 8.270 nan 0.000 0.440 184 D N 1.350 121.734 120.400 -0.027 0.000 2.144 184 D HA -0.106 4.545 4.640 0.017 0.000 0.199 184 D C 2.129 178.458 176.300 0.048 0.000 0.984 184 D CA 1.214 55.211 54.000 -0.005 0.000 0.834 184 D CB 0.009 40.790 40.800 -0.032 0.000 0.955 184 D HN 0.312 nan 8.370 nan 0.000 0.465 185 L N 0.734 121.994 121.223 0.062 0.000 2.109 185 L HA -0.100 4.251 4.340 0.017 0.000 0.207 185 L C 2.604 179.550 176.870 0.127 0.000 1.086 185 L CA 0.909 55.825 54.840 0.127 0.000 0.760 185 L CB -0.607 41.548 42.059 0.161 0.000 0.910 185 L HN -0.015 nan 8.230 nan 0.000 0.437 186 T N -0.752 113.843 114.554 0.069 0.000 2.737 186 T HA -0.157 4.203 4.350 0.017 0.000 0.265 186 T C 1.436 176.150 174.700 0.024 0.000 1.038 186 T CA 1.430 63.544 62.100 0.023 0.000 1.144 186 T CB -0.177 68.683 68.868 -0.013 0.000 0.866 186 T HN 0.289 nan 8.240 nan 0.000 0.434 187 D N 0.056 120.481 120.400 0.041 0.000 2.144 187 D HA -0.073 4.577 4.640 0.017 0.000 0.199 187 D C 1.685 178.050 176.300 0.108 0.000 0.984 187 D CA 0.866 54.897 54.000 0.052 0.000 0.834 187 D CB -0.368 40.456 40.800 0.040 0.000 0.955 187 D HN 0.370 nan 8.370 nan 0.000 0.465 188 Y N 0.824 121.120 120.300 -0.007 0.000 2.200 188 Y HA -0.155 4.404 4.550 0.015 0.000 0.290 188 Y C 2.237 178.134 175.900 -0.004 0.000 1.137 188 Y CA 1.093 59.193 58.100 -0.000 0.000 1.163 188 Y CB -0.422 38.044 38.460 0.010 0.000 0.988 188 Y HN -0.144 nan 8.280 nan 0.000 0.518 189 M N -0.183 119.383 119.600 -0.056 0.000 2.149 189 M HA -0.238 4.253 4.480 0.017 0.000 0.261 189 M C 2.080 178.307 176.300 -0.121 0.000 1.064 189 M CA 1.811 57.018 55.300 -0.155 0.000 1.102 189 M CB -0.546 31.998 32.600 -0.093 0.000 1.369 189 M HN 0.355 nan 8.290 nan 0.000 0.408 190 M N -0.533 119.037 119.600 -0.050 0.000 2.065 190 M HA -0.283 4.207 4.480 0.017 0.000 0.259 190 M C 2.309 178.628 176.300 0.032 0.000 1.069 190 M CA 1.985 57.300 55.300 0.025 0.000 1.110 190 M CB -0.636 31.992 32.600 0.048 0.000 1.328 190 M HN 0.269 nan 8.290 nan 0.000 0.405 191 K N 1.278 121.668 120.400 -0.017 0.000 1.991 191 K HA -0.196 4.135 4.320 0.017 0.000 0.212 191 K C 1.771 178.313 176.600 -0.095 0.000 1.049 191 K CA 2.036 58.303 56.287 -0.033 0.000 0.932 191 K CB -0.494 32.006 32.500 -0.001 0.000 0.717 191 K HN 0.549 nan 8.250 nan 0.000 0.441 192 I N -1.153 119.270 120.570 -0.244 0.000 2.614 192 I HA -0.176 4.004 4.170 0.017 0.000 0.258 192 I C 1.911 177.966 176.117 -0.102 0.000 1.189 192 I CA 0.999 62.152 61.300 -0.245 0.000 1.462 192 I CB -0.293 37.443 38.000 -0.441 0.000 1.092 192 I HN 0.064 nan 8.210 nan 0.000 0.442 193 L N 1.658 122.872 121.223 -0.014 0.000 2.291 193 L HA -0.097 4.254 4.340 0.017 0.000 0.214 193 L C 2.872 179.849 176.870 0.178 0.000 1.120 193 L CA 1.607 56.544 54.840 0.162 0.000 0.799 193 L CB -0.565 41.660 42.059 0.277 0.000 0.925 193 L HN 0.517 nan 8.230 nan 0.000 0.446 194 T N -3.583 111.018 114.554 0.078 0.000 2.904 194 T HA -0.119 4.242 4.350 0.017 0.000 0.267 194 T C 1.939 176.607 174.700 -0.054 0.000 1.059 194 T CA 1.164 63.275 62.100 0.018 0.000 1.137 194 T CB -0.273 68.599 68.868 0.006 0.000 0.879 194 T HN 0.407 nan 8.240 nan 0.000 0.467 195 E N 1.554 121.719 120.200 -0.059 0.000 2.265 195 E HA -0.032 4.328 4.350 0.017 0.000 0.196 195 E C 2.109 178.640 176.600 -0.115 0.000 0.996 195 E CA 1.134 57.485 56.400 -0.082 0.000 0.832 195 E CB -0.751 28.901 29.700 -0.081 0.000 0.756 195 E HN 0.724 nan 8.360 nan 0.000 0.491 196 R N -1.345 119.074 120.500 -0.135 0.000 2.275 196 R HA 0.159 4.510 4.340 0.017 0.000 0.199 196 R C 0.935 176.958 176.300 -0.463 0.000 0.989 196 R CA 0.780 56.739 56.100 -0.236 0.000 1.016 196 R CB 0.206 30.417 30.300 -0.149 0.000 0.918 196 R HN 0.547 nan 8.270 nan 0.000 0.473 197 G N -0.005 108.568 108.800 -0.379 0.000 2.288 197 G HA2 -0.235 3.735 3.960 0.017 0.000 0.205 197 G HA3 -0.235 3.735 3.960 0.017 0.000 0.205 197 G C -0.789 173.829 174.900 -0.470 0.000 1.071 197 G CA -0.494 44.376 45.100 -0.384 0.000 0.788 197 G HN 0.291 nan 8.290 nan 0.000 0.491 198 Y N -0.435 119.816 120.300 -0.082 0.000 2.442 198 Y HA 0.661 5.221 4.550 0.016 0.000 0.344 198 Y C 0.533 176.257 175.900 -0.293 0.000 0.976 198 Y CA -0.298 57.679 58.100 -0.204 0.000 1.040 198 Y CB 2.394 40.813 38.460 -0.068 0.000 1.228 198 Y HN 0.500 nan 8.280 nan 0.000 0.451 199 S N 3.627 119.137 115.700 -0.316 0.000 2.498 199 S HA 0.702 5.182 4.470 0.017 0.000 0.324 199 S C -1.129 173.178 174.600 -0.489 0.000 1.071 199 S CA -0.432 57.607 58.200 -0.268 0.000 1.113 199 S CB -0.179 62.927 63.200 -0.157 0.000 0.976 199 S HN 0.545 nan 8.310 nan 0.000 0.462 200 F N 3.142 123.111 119.950 0.031 0.000 2.434 200 F HA 0.322 4.857 4.527 0.013 0.000 0.367 200 F C 1.303 177.105 175.800 0.004 0.000 1.093 200 F CA -0.564 57.441 58.000 0.009 0.000 1.085 200 F CB 2.125 41.118 39.000 -0.011 0.000 1.322 200 F HN 0.623 nan 8.300 nan 0.000 0.452 201 T N -3.426 111.202 114.554 0.124 0.000 2.989 201 T HA 0.086 4.446 4.350 0.017 0.000 0.250 201 T C 0.999 175.738 174.700 0.065 0.000 0.981 201 T CA 0.474 62.620 62.100 0.077 0.000 0.980 201 T CB -0.057 68.832 68.868 0.036 0.000 1.133 201 T HN 0.415 nan 8.240 nan 0.000 0.489 202 T N 0.261 114.857 114.554 0.069 0.000 2.732 202 T HA 0.311 4.671 4.350 0.017 0.000 0.287 202 T C 1.350 176.085 174.700 0.059 0.000 0.993 202 T CA 0.214 62.346 62.100 0.054 0.000 0.966 202 T CB 0.541 69.439 68.868 0.049 0.000 1.047 202 T HN 0.034 nan 8.240 nan 0.000 0.527 203 T N 0.946 115.527 114.554 0.045 0.000 2.737 203 T HA 0.019 4.380 4.350 0.017 0.000 0.265 203 T C 2.376 177.102 174.700 0.043 0.000 1.038 203 T CA 1.358 63.483 62.100 0.041 0.000 1.144 203 T CB -0.901 67.990 68.868 0.037 0.000 0.866 203 T HN 0.780 nan 8.240 nan 0.000 0.434 204 A N 1.316 124.165 122.820 0.048 0.000 1.969 204 A HA -0.096 4.234 4.320 0.017 0.000 0.218 204 A C 2.163 179.792 177.584 0.074 0.000 1.169 204 A CA 1.461 53.529 52.037 0.052 0.000 0.635 204 A CB -0.437 18.594 19.000 0.051 0.000 0.810 204 A HN 0.551 nan 8.150 nan 0.000 0.445 205 E N -0.893 119.374 120.200 0.111 0.000 2.107 205 E HA -0.157 4.204 4.350 0.017 0.000 0.191 205 E C 2.256 178.920 176.600 0.108 0.000 0.982 205 E CA 0.972 57.497 56.400 0.208 0.000 0.809 205 E CB -0.118 29.756 29.700 0.290 0.000 0.756 205 E HN 0.616 nan 8.360 nan 0.000 0.459 206 R N 1.299 121.837 120.500 0.063 0.000 2.120 206 R HA -0.157 4.193 4.340 0.017 0.000 0.234 206 R C 1.761 178.031 176.300 -0.051 0.000 1.123 206 R CA 1.368 57.468 56.100 -0.001 0.000 0.975 206 R CB 0.090 30.398 30.300 0.012 0.000 0.866 206 R HN 0.129 nan 8.270 nan 0.000 0.446 207 E N 0.084 120.270 120.200 -0.022 0.000 2.150 207 E HA -0.154 4.207 4.350 0.017 0.000 0.193 207 E C 1.899 178.458 176.600 -0.069 0.000 0.985 207 E CA 1.220 57.602 56.400 -0.030 0.000 0.814 207 E CB 0.001 29.703 29.700 0.003 0.000 0.752 207 E HN 0.417 nan 8.360 nan 0.000 0.466 208 I N 0.347 120.863 120.570 -0.091 0.000 2.252 208 I HA -0.234 3.946 4.170 0.017 0.000 0.245 208 I C 2.197 178.076 176.117 -0.397 0.000 1.102 208 I CA 0.667 61.871 61.300 -0.161 0.000 1.385 208 I CB -0.041 37.893 38.000 -0.110 0.000 1.064 208 I HN 0.004 nan 8.210 nan 0.000 0.414 209 V N 0.723 120.350 119.914 -0.478 0.000 2.343 209 V HA -0.275 3.856 4.120 0.017 0.000 0.247 209 V C 2.609 178.524 176.094 -0.298 0.000 1.051 209 V CA 1.736 63.728 62.300 -0.514 0.000 1.036 209 V CB -0.810 30.767 31.823 -0.411 0.000 0.654 209 V HN 0.411 nan 8.190 nan 0.000 0.451 210 R N 0.056 120.443 120.500 -0.188 0.000 2.081 210 R HA -0.234 4.116 4.340 0.017 0.000 0.235 210 R C 2.126 178.352 176.300 -0.123 0.000 1.131 210 R CA 2.276 58.304 56.100 -0.119 0.000 0.960 210 R CB -0.475 29.778 30.300 -0.078 0.000 0.856 210 R HN 0.585 nan 8.270 nan 0.000 0.436 211 D N 0.096 120.418 120.400 -0.130 0.000 2.144 211 D HA -0.126 4.524 4.640 0.017 0.000 0.199 211 D C 1.923 178.135 176.300 -0.147 0.000 0.984 211 D CA 1.148 55.098 54.000 -0.083 0.000 0.834 211 D CB -0.014 40.790 40.800 0.007 0.000 0.955 211 D HN 0.276 nan 8.370 nan 0.000 0.465 212 I N 0.119 120.472 120.570 -0.363 0.000 2.226 212 I HA -0.219 3.962 4.170 0.017 0.000 0.245 212 I C 2.455 178.466 176.117 -0.176 0.000 1.100 212 I CA 0.943 61.968 61.300 -0.457 0.000 1.374 212 I CB -0.249 37.336 38.000 -0.690 0.000 1.057 212 I HN 0.043 nan 8.210 nan 0.000 0.413 213 K N 1.337 121.663 120.400 -0.123 0.000 2.026 213 K HA -0.212 4.119 4.320 0.017 0.000 0.208 213 K C 1.871 178.496 176.600 0.042 0.000 1.048 213 K CA 1.684 57.987 56.287 0.027 0.000 0.929 213 K CB -0.048 32.483 32.500 0.052 0.000 0.713 213 K HN 0.339 nan 8.250 nan 0.000 0.439 214 E N 0.017 120.184 120.200 -0.057 0.000 2.204 214 E HA -0.124 4.236 4.350 0.017 0.000 0.194 214 E C 1.755 178.332 176.600 -0.038 0.000 0.989 214 E CA 0.901 57.238 56.400 -0.105 0.000 0.824 214 E CB 0.225 29.862 29.700 -0.106 0.000 0.756 214 E HN 0.323 nan 8.360 nan 0.000 0.477 215 K N -0.215 120.192 120.400 0.012 0.000 2.313 215 K HA 0.157 4.487 4.320 0.017 0.000 0.197 215 K C 1.802 178.464 176.600 0.104 0.000 1.061 215 K CA 0.311 56.635 56.287 0.061 0.000 0.980 215 K CB 0.629 33.191 32.500 0.102 0.000 0.888 215 K HN 0.085 nan 8.250 nan 0.000 0.502 216 L N 0.386 121.675 121.223 0.111 0.000 2.672 216 L HA 0.280 4.630 4.340 0.017 0.000 0.236 216 L C 0.838 177.858 176.870 0.250 0.000 1.092 216 L CA -0.289 54.649 54.840 0.163 0.000 0.887 216 L CB 0.469 42.599 42.059 0.118 0.000 1.168 216 L HN -0.055 nan 8.230 nan 0.000 0.502 217 A N 0.492 123.459 122.820 0.246 0.000 2.332 217 A HA 0.464 4.794 4.320 0.017 0.000 0.258 217 A C -0.823 177.047 177.584 0.477 0.000 1.087 217 A CA 0.129 52.345 52.037 0.297 0.000 0.802 217 A CB 0.077 19.285 19.000 0.345 0.000 1.042 217 A HN 0.321 nan 8.150 nan 0.000 0.489 218 Y N -2.186 118.279 120.300 0.275 0.000 2.641 218 Y HA 0.564 5.125 4.550 0.018 0.000 0.333 218 Y C -1.240 174.767 175.900 0.179 0.000 1.174 218 Y CA -1.447 56.803 58.100 0.251 0.000 1.057 218 Y CB 0.571 39.146 38.460 0.193 0.000 1.322 218 Y HN 0.405 nan 8.280 nan 0.000 0.457 219 V N 3.000 123.090 119.914 0.294 0.000 2.432 219 V HA 0.713 4.843 4.120 0.017 0.000 0.275 219 V C 0.487 176.704 176.094 0.205 0.000 1.043 219 V CA -0.204 62.184 62.300 0.147 0.000 0.925 219 V CB 0.708 32.623 31.823 0.154 0.000 0.985 219 V HN 1.027 nan 8.190 nan 0.000 0.466 220 A N 4.295 127.176 122.820 0.102 0.000 2.401 220 A HA 0.453 4.784 4.320 0.017 0.000 0.259 220 A C 0.851 178.410 177.584 -0.041 0.000 1.103 220 A CA -0.311 51.755 52.037 0.048 0.000 0.789 220 A CB 0.427 19.346 19.000 -0.136 0.000 1.035 220 A HN 0.840 nan 8.150 nan 0.000 0.491 221 L N 0.929 122.125 121.223 -0.046 0.000 2.056 221 L HA 0.044 4.394 4.340 0.017 0.000 0.207 221 L C 0.398 177.202 176.870 -0.109 0.000 1.078 221 L CA 2.076 56.861 54.840 -0.092 0.000 0.749 221 L CB -0.122 41.899 42.059 -0.064 0.000 0.901 221 L HN 0.755 nan 8.230 nan 0.000 0.433 222 D N -1.723 118.627 120.400 -0.084 0.000 2.469 222 D HA 0.046 4.696 4.640 0.017 0.000 0.251 222 D C 0.665 176.939 176.300 -0.044 0.000 1.173 222 D CA -0.485 53.479 54.000 -0.061 0.000 0.882 222 D CB 0.644 41.404 40.800 -0.066 0.000 1.129 222 D HN 0.059 nan 8.370 nan 0.000 0.549 223 F N 3.489 123.363 119.950 -0.127 0.000 2.075 223 F HA -0.117 4.420 4.527 0.018 0.000 0.297 223 F C 1.827 177.623 175.800 -0.008 0.000 1.113 223 F CA 1.557 59.518 58.000 -0.066 0.000 1.218 223 F CB 0.194 39.210 39.000 0.025 0.000 0.984 223 F HN 0.359 nan 8.300 nan 0.000 0.472 224 E N 0.384 120.557 120.200 -0.046 0.000 2.070 224 E HA -0.263 4.097 4.350 0.017 0.000 0.197 224 E C 2.466 178.963 176.600 -0.171 0.000 1.004 224 E CA 2.254 58.580 56.400 -0.123 0.000 0.805 224 E CB -0.913 28.794 29.700 0.012 0.000 0.744 224 E HN 0.612 nan 8.360 nan 0.000 0.451 225 Q N 0.437 120.158 119.800 -0.133 0.000 2.170 225 Q HA -0.141 4.209 4.340 0.017 0.000 0.203 225 Q C 2.092 177.979 176.000 -0.188 0.000 0.976 225 Q CA 1.950 57.678 55.803 -0.126 0.000 0.858 225 Q CB -0.681 27.999 28.738 -0.096 0.000 0.907 225 Q HN 0.300 nan 8.270 nan 0.000 0.433 226 E N -0.513 119.496 120.200 -0.318 0.000 2.106 226 E HA -0.069 4.291 4.350 0.017 0.000 0.192 226 E C 1.972 178.371 176.600 -0.335 0.000 0.984 226 E CA 1.300 57.395 56.400 -0.508 0.000 0.806 226 E CB -0.043 29.023 29.700 -1.055 0.000 0.750 226 E HN 0.560 nan 8.360 nan 0.000 0.458 227 M N -0.199 119.231 119.600 -0.285 0.000 2.132 227 M HA -0.028 4.462 4.480 0.017 0.000 0.263 227 M C 2.275 178.549 176.300 -0.044 0.000 1.065 227 M CA 1.517 56.772 55.300 -0.076 0.000 1.122 227 M CB -1.147 31.291 32.600 -0.270 0.000 1.365 227 M HN 0.230 nan 8.290 nan 0.000 0.411 228 A N -0.110 122.660 122.820 -0.083 0.000 1.902 228 A HA -0.143 4.187 4.320 0.017 0.000 0.217 228 A C 2.294 179.862 177.584 -0.026 0.000 1.181 228 A CA 2.277 54.286 52.037 -0.047 0.000 0.623 228 A CB -1.126 17.843 19.000 -0.051 0.000 0.818 228 A HN 0.491 nan 8.150 nan 0.000 0.443 229 T N 0.365 114.897 114.554 -0.037 0.000 2.746 229 T HA -0.034 4.327 4.350 0.017 0.000 0.267 229 T C 2.224 176.941 174.700 0.029 0.000 1.039 229 T CA 1.631 63.722 62.100 -0.014 0.000 1.142 229 T CB -0.470 68.377 68.868 -0.036 0.000 0.866 229 T HN 0.603 nan 8.240 nan 0.000 0.444 230 A N 1.485 124.349 122.820 0.073 0.000 1.902 230 A HA 0.171 4.501 4.320 0.017 0.000 0.217 230 A C 2.654 180.276 177.584 0.063 0.000 1.181 230 A CA 1.813 53.921 52.037 0.119 0.000 0.623 230 A CB -1.118 18.017 19.000 0.225 0.000 0.818 230 A HN 0.508 nan 8.150 nan 0.000 0.443 231 A N -0.595 122.248 122.820 0.039 0.000 1.930 231 A HA -0.035 4.295 4.320 0.017 0.000 0.217 231 A C 2.409 180.001 177.584 0.013 0.000 1.175 231 A CA 2.040 54.087 52.037 0.017 0.000 0.627 231 A CB -0.684 18.318 19.000 0.003 0.000 0.815 231 A HN 0.464 nan 8.150 nan 0.000 0.443 232 S N -0.578 115.128 115.700 0.011 0.000 2.395 232 S HA 0.052 4.532 4.470 0.017 0.000 0.225 232 S C 1.166 175.774 174.600 0.012 0.000 1.027 232 S CA 0.870 59.074 58.200 0.007 0.000 0.965 232 S CB -0.200 63.000 63.200 0.001 0.000 0.812 232 S HN 0.869 nan 8.310 nan 0.000 0.482 233 S N 0.286 115.998 115.700 0.021 0.000 2.840 233 S HA 0.524 5.004 4.470 0.017 0.000 0.307 233 S C 0.118 174.740 174.600 0.037 0.000 1.180 233 S CA -0.143 58.071 58.200 0.024 0.000 0.846 233 S CB 1.480 64.692 63.200 0.020 0.000 1.233 233 S HN 0.190 nan 8.310 nan 0.000 0.548 234 S N -0.708 115.015 115.700 0.038 0.000 2.574 234 S HA 0.470 4.950 4.470 0.017 0.000 0.242 234 S C 1.382 176.015 174.600 0.056 0.000 0.982 234 S CA 0.112 58.342 58.200 0.050 0.000 0.977 234 S CB -0.322 62.903 63.200 0.042 0.000 0.814 234 S HN 1.111 nan 8.310 nan 0.000 0.464 235 A N 1.613 124.463 122.820 0.051 0.000 1.933 235 A HA 0.119 4.450 4.320 0.017 0.000 0.218 235 A C 1.756 179.382 177.584 0.070 0.000 1.175 235 A CA 1.166 53.231 52.037 0.047 0.000 0.628 235 A CB -0.528 18.491 19.000 0.031 0.000 0.814 235 A HN 0.541 nan 8.150 nan 0.000 0.444 236 L N 0.313 121.601 121.223 0.108 0.000 2.591 236 L HA 0.183 4.533 4.340 0.017 0.000 0.228 236 L C 0.701 177.683 176.870 0.185 0.000 1.133 236 L CA 0.298 55.245 54.840 0.178 0.000 0.880 236 L CB -0.915 41.310 42.059 0.275 0.000 1.033 236 L HN 0.385 nan 8.230 nan 0.000 0.450 237 E N 0.141 120.419 120.200 0.130 0.000 2.383 237 E HA 0.220 4.580 4.350 0.017 0.000 0.264 237 E C -0.123 176.545 176.600 0.114 0.000 1.050 237 E CA 0.095 56.566 56.400 0.118 0.000 0.896 237 E CB 0.922 30.676 29.700 0.091 0.000 0.982 237 E HN -0.122 nan 8.360 nan 0.000 0.424 238 K N 0.263 120.734 120.400 0.118 0.000 2.477 238 K HA 0.394 4.724 4.320 0.017 0.000 0.255 238 K C -1.297 175.371 176.600 0.114 0.000 0.952 238 K CA -0.510 55.845 56.287 0.114 0.000 0.826 238 K CB 2.280 34.862 32.500 0.136 0.000 1.331 238 K HN 0.269 nan 8.250 nan 0.000 0.437 239 S N 1.107 116.870 115.700 0.106 0.000 2.509 239 S HA 0.518 4.999 4.470 0.017 0.000 0.297 239 S C -1.722 172.962 174.600 0.141 0.000 1.118 239 S CA -0.474 57.790 58.200 0.106 0.000 1.074 239 S CB 0.462 63.700 63.200 0.064 0.000 1.038 239 S HN 0.457 nan 8.310 nan 0.000 0.498 240 Y N 1.988 122.286 120.300 -0.003 0.000 2.373 240 Y HA 0.390 4.950 4.550 0.017 0.000 0.336 240 Y C -0.376 175.511 175.900 -0.022 0.000 0.979 240 Y CA -0.541 57.547 58.100 -0.021 0.000 1.080 240 Y CB 1.099 39.529 38.460 -0.050 0.000 1.190 240 Y HN 0.551 nan 8.280 nan 0.000 0.446 241 E N 6.905 126.769 120.200 -0.559 0.000 2.146 241 E HA 0.307 4.668 4.350 0.017 0.000 0.282 241 E C -0.972 175.387 176.600 -0.402 0.000 0.989 241 E CA -0.433 55.761 56.400 -0.342 0.000 0.799 241 E CB 0.810 30.360 29.700 -0.250 0.000 1.088 241 E HN 0.761 nan 8.360 nan 0.000 0.397 242 L N 5.361 126.534 121.223 -0.083 0.000 2.472 242 L HA 0.131 4.482 4.340 0.017 0.000 0.260 242 L C -1.405 175.462 176.870 -0.006 0.000 1.209 242 L CA -1.574 53.296 54.840 0.051 0.000 0.817 242 L CB -0.017 42.123 42.059 0.135 0.000 1.106 242 L HN 0.441 nan 8.230 nan 0.000 0.479 243 P HA -0.214 nan 4.420 nan 0.000 0.218 243 P C 0.248 177.551 177.300 0.005 0.000 1.150 243 P CA 1.399 64.509 63.100 0.015 0.000 0.841 243 P CB -0.005 31.720 31.700 0.041 0.000 0.784 244 D N -1.531 118.877 120.400 0.014 0.000 2.089 244 D HA 0.062 4.713 4.640 0.017 0.000 0.246 244 D C 1.779 178.076 176.300 -0.006 0.000 1.015 244 D CA 1.668 55.672 54.000 0.008 0.000 0.917 244 D CB -1.142 39.667 40.800 0.016 0.000 1.015 244 D HN 0.182 nan 8.370 nan 0.000 0.425 245 G N -1.780 107.018 108.800 -0.003 0.000 3.668 245 G HA2 -0.030 3.940 3.960 0.017 0.000 0.185 245 G HA3 -0.030 3.940 3.960 0.017 0.000 0.185 245 G C -0.155 174.742 174.900 -0.006 0.000 1.159 245 G CA -0.355 44.736 45.100 -0.014 0.000 0.875 245 G HN 0.289 nan 8.290 nan 0.000 0.689 246 Q N 1.367 121.173 119.800 0.011 0.000 2.286 246 Q HA 0.363 4.713 4.340 0.017 0.000 0.290 246 Q C -0.673 175.341 176.000 0.023 0.000 1.049 246 Q CA 0.354 56.173 55.803 0.026 0.000 0.923 246 Q CB 1.019 29.782 28.738 0.042 0.000 1.183 246 Q HN 0.047 nan 8.270 nan 0.000 0.383 247 V N 6.708 126.641 119.914 0.031 0.000 2.417 247 V HA 0.402 4.533 4.120 0.017 0.000 0.291 247 V C 0.137 176.272 176.094 0.068 0.000 1.024 247 V CA -0.535 61.785 62.300 0.032 0.000 0.861 247 V CB 1.185 33.020 31.823 0.021 0.000 0.985 247 V HN 0.668 nan 8.190 nan 0.000 0.436 248 I N 1.605 122.217 120.570 0.071 0.000 2.822 248 I HA 0.772 4.953 4.170 0.017 0.000 0.312 248 I C -0.168 176.018 176.117 0.116 0.000 1.011 248 I CA -0.418 60.918 61.300 0.060 0.000 1.105 248 I CB 2.319 40.172 38.000 -0.245 0.000 1.291 248 I HN 0.389 nan 8.210 nan 0.000 0.474 249 T N 4.600 119.268 114.554 0.191 0.000 2.812 249 T HA 0.534 4.895 4.350 0.017 0.000 0.282 249 T C -0.633 174.179 174.700 0.187 0.000 0.990 249 T CA -0.363 61.838 62.100 0.169 0.000 0.960 249 T CB 1.239 70.198 68.868 0.152 0.000 0.948 249 T HN 0.569 nan 8.240 nan 0.000 0.438 250 I N 2.688 123.336 120.570 0.129 0.000 2.433 250 I HA 0.748 4.929 4.170 0.017 0.000 0.292 250 I C 0.374 176.542 176.117 0.086 0.000 1.001 250 I CA -0.301 61.059 61.300 0.101 0.000 1.119 250 I CB 1.313 39.339 38.000 0.044 0.000 1.289 250 I HN 0.733 nan 8.210 nan 0.000 0.438 251 G N 4.853 113.684 108.800 0.053 0.000 3.345 251 G HA2 0.035 4.005 3.960 0.017 0.000 0.202 251 G HA3 0.035 4.005 3.960 0.017 0.000 0.202 251 G C 0.612 175.500 174.900 -0.019 0.000 1.740 251 G CA 0.068 45.199 45.100 0.052 0.000 0.806 251 G HN 0.780 nan 8.290 nan 0.000 0.718 252 N N 0.518 119.144 118.700 -0.123 0.000 2.609 252 N HA -0.022 4.728 4.740 0.017 0.000 0.190 252 N C 1.208 176.257 175.510 -0.768 0.000 1.157 252 N CA 0.742 53.459 53.050 -0.555 0.000 0.918 252 N CB 0.100 38.337 38.487 -0.416 0.000 0.978 252 N HN 0.326 nan 8.380 nan 0.000 0.448 253 E N 1.101 121.083 120.200 -0.363 0.000 2.274 253 E HA -0.019 4.342 4.350 0.017 0.000 0.194 253 E C 1.784 178.215 176.600 -0.281 0.000 0.996 253 E CA 0.558 56.780 56.400 -0.296 0.000 0.840 253 E CB 0.089 29.689 29.700 -0.168 0.000 0.772 253 E HN 0.408 nan 8.360 nan 0.000 0.491 254 R N -0.184 120.173 120.500 -0.239 0.000 2.091 254 R HA -0.150 4.200 4.340 0.017 0.000 0.238 254 R C 1.808 177.950 176.300 -0.264 0.000 1.136 254 R CA 1.819 57.841 56.100 -0.130 0.000 0.959 254 R CB -0.338 30.004 30.300 0.071 0.000 0.856 254 R HN 0.376 nan 8.270 nan 0.000 0.437 255 F N -1.771 117.964 119.950 -0.358 0.000 2.717 255 F HA 0.371 4.909 4.527 0.018 0.000 0.297 255 F C 1.791 177.585 175.800 -0.011 0.000 1.113 255 F CA -0.541 57.228 58.000 -0.385 0.000 1.319 255 F CB -0.101 38.546 39.000 -0.587 0.000 1.097 255 F HN -0.330 nan 8.300 nan 0.000 0.595 256 R N 0.196 120.527 120.500 -0.281 0.000 2.115 256 R HA -0.092 4.259 4.340 0.017 0.000 0.230 256 R C 2.367 178.805 176.300 0.229 0.000 1.111 256 R CA 1.312 57.497 56.100 0.142 0.000 0.976 256 R CB -0.914 29.383 30.300 -0.005 0.000 0.870 256 R HN 0.581 nan 8.270 nan 0.000 0.445 257 C N 1.660 120.985 119.300 0.041 0.000 2.440 257 C HA -0.020 4.450 4.460 0.017 0.000 0.282 257 C C -0.512 174.487 174.990 0.015 0.000 1.223 257 C CA 0.851 59.940 59.018 0.119 0.000 1.744 257 C CB -1.002 26.734 27.740 -0.007 0.000 2.061 257 C HN 0.297 nan 8.230 nan 0.000 0.456 258 P HA -0.068 nan 4.420 nan 0.000 0.226 258 P C 1.104 178.253 177.300 -0.253 0.000 1.153 258 P CA 1.594 64.366 63.100 -0.547 0.000 0.777 258 P CB -0.347 30.602 31.700 -1.251 0.000 0.794 259 E N 1.370 121.485 120.200 -0.143 0.000 2.209 259 E HA -0.158 4.202 4.350 0.017 0.000 0.196 259 E C 1.983 178.296 176.600 -0.479 0.000 0.993 259 E CA 1.325 57.568 56.400 -0.261 0.000 0.819 259 E CB -1.147 28.257 29.700 -0.493 0.000 0.745 259 E HN 0.146 nan 8.360 nan 0.000 0.477 260 A N 0.107 122.694 122.820 -0.389 0.000 2.076 260 A HA -0.133 4.198 4.320 0.017 0.000 0.220 260 A C 2.151 179.513 177.584 -0.371 0.000 1.160 260 A CA 1.190 52.957 52.037 -0.450 0.000 0.653 260 A CB -0.586 18.220 19.000 -0.323 0.000 0.801 260 A HN 0.367 nan 8.150 nan 0.000 0.455 261 L N -2.282 118.730 121.223 -0.351 0.000 2.093 261 L HA -0.124 4.227 4.340 0.017 0.000 0.208 261 L C 2.120 178.666 176.870 -0.540 0.000 1.085 261 L CA 1.188 55.759 54.840 -0.449 0.000 0.755 261 L CB -0.332 41.378 42.059 -0.582 0.000 0.904 261 L HN 0.450 nan 8.230 nan 0.000 0.435 262 F N -1.130 118.675 119.950 -0.242 0.000 2.530 262 F HA 0.068 4.606 4.527 0.019 0.000 0.292 262 F C 1.070 176.742 175.800 -0.214 0.000 1.109 262 F CA 0.235 58.130 58.000 -0.175 0.000 1.450 262 F CB 0.173 38.974 39.000 -0.331 0.000 1.114 262 F HN -0.011 nan 8.300 nan 0.000 0.560 263 Q N 0.610 120.212 119.800 -0.331 0.000 2.907 263 Q HA 0.200 4.551 4.340 0.017 0.000 0.262 263 Q C -2.132 173.626 176.000 -0.404 0.000 0.997 263 Q CA -1.580 53.961 55.803 -0.437 0.000 0.797 263 Q CB 1.153 29.364 28.738 -0.879 0.000 1.228 263 Q HN 0.037 nan 8.270 nan 0.000 0.466 264 P HA -0.203 nan 4.420 nan 0.000 0.223 264 P C 1.330 178.581 177.300 -0.080 0.000 1.144 264 P CA 1.279 64.284 63.100 -0.159 0.000 0.783 264 P CB 0.213 31.841 31.700 -0.120 0.000 0.771 265 S N -1.924 113.765 115.700 -0.018 0.000 2.447 265 S HA -0.126 4.354 4.470 0.017 0.000 0.233 265 S C 1.823 176.506 174.600 0.139 0.000 1.006 265 S CA 0.637 58.872 58.200 0.058 0.000 0.957 265 S CB -1.811 61.443 63.200 0.090 0.000 0.773 265 S HN 0.154 nan 8.310 nan 0.000 0.507 266 F N 1.322 121.164 119.950 -0.179 0.000 2.307 266 F HA 0.089 4.626 4.527 0.016 0.000 0.301 266 F C 1.502 177.081 175.800 -0.368 0.000 1.076 266 F CA 0.565 58.410 58.000 -0.258 0.000 1.383 266 F CB -0.048 38.706 39.000 -0.410 0.000 1.055 266 F HN 0.231 nan 8.300 nan 0.000 0.526 267 L N -0.643 120.502 121.223 -0.130 0.000 2.910 267 L HA 0.350 4.701 4.340 0.017 0.000 0.252 267 L C 1.308 178.142 176.870 -0.062 0.000 1.195 267 L CA 0.227 54.970 54.840 -0.162 0.000 1.003 267 L CB -0.127 41.815 42.059 -0.195 0.000 1.328 267 L HN 0.207 nan 8.230 nan 0.000 0.540 268 G N 0.889 109.673 108.800 -0.027 0.000 2.198 268 G HA2 -0.306 3.665 3.960 0.017 0.000 0.260 268 G HA3 -0.306 3.665 3.960 0.017 0.000 0.260 268 G C 0.145 175.034 174.900 -0.019 0.000 1.025 268 G CA 0.279 45.372 45.100 -0.011 0.000 0.769 268 G HN 0.332 nan 8.290 nan 0.000 0.507 269 M N -0.578 119.004 119.600 -0.030 0.000 2.318 269 M HA 0.580 5.071 4.480 0.017 0.000 0.347 269 M C 1.352 177.635 176.300 -0.028 0.000 1.175 269 M CA 0.392 55.670 55.300 -0.036 0.000 1.075 269 M CB 1.373 33.939 32.600 -0.057 0.000 1.614 269 M HN 0.333 nan 8.290 nan 0.000 0.456 270 E N 1.154 121.339 120.200 -0.026 0.000 2.385 270 E HA 0.043 4.403 4.350 0.017 0.000 0.194 270 E C 0.790 177.374 176.600 -0.028 0.000 1.013 270 E CA 0.627 57.015 56.400 -0.020 0.000 0.866 270 E CB -0.048 29.643 29.700 -0.015 0.000 0.832 270 E HN 0.797 nan 8.360 nan 0.000 0.500 271 S N -0.406 115.270 115.700 -0.040 0.000 2.589 271 S HA 0.599 5.080 4.470 0.017 0.000 0.265 271 S C 0.805 175.371 174.600 -0.058 0.000 1.342 271 S CA -0.206 57.965 58.200 -0.048 0.000 1.005 271 S CB 1.317 64.483 63.200 -0.058 0.000 0.909 271 S HN 0.938 nan 8.310 nan 0.000 0.555 272 A N 1.472 124.253 122.820 -0.065 0.000 2.386 272 A HA 0.604 4.934 4.320 0.017 0.000 0.248 272 A C 0.984 178.501 177.584 -0.112 0.000 1.082 272 A CA -0.164 51.820 52.037 -0.088 0.000 0.789 272 A CB -0.715 18.224 19.000 -0.103 0.000 1.025 272 A HN 1.309 nan 8.150 nan 0.000 0.490 273 G N -0.281 108.455 108.800 -0.106 0.000 2.684 273 G HA2 0.352 4.322 3.960 0.017 0.000 0.255 273 G HA3 0.352 4.322 3.960 0.017 0.000 0.255 273 G C 1.056 175.880 174.900 -0.126 0.000 1.219 273 G CA 0.037 45.098 45.100 -0.066 0.000 0.901 273 G HN 1.212 nan 8.290 nan 0.000 0.548 274 I N -1.620 118.866 120.570 -0.139 0.000 2.335 274 I HA -0.209 3.971 4.170 0.017 0.000 0.251 274 I C 2.306 178.423 176.117 0.001 0.000 1.129 274 I CA 1.880 63.100 61.300 -0.133 0.000 1.402 274 I CB -0.614 37.230 38.000 -0.261 0.000 1.069 274 I HN 0.640 nan 8.210 nan 0.000 0.424 275 H N 1.328 120.410 119.070 0.020 0.000 2.357 275 H HA -0.027 4.539 4.556 0.017 0.000 0.301 275 H C 1.606 177.012 175.328 0.129 0.000 1.082 275 H CA 1.637 57.772 56.048 0.144 0.000 1.342 275 H CB -0.911 29.005 29.762 0.257 0.000 1.389 275 H HN 0.532 nan 8.280 nan 0.000 0.511 276 E N 0.420 120.249 120.200 -0.618 0.000 2.107 276 E HA -0.073 4.288 4.350 0.017 0.000 0.191 276 E C 2.065 178.628 176.600 -0.061 0.000 0.982 276 E CA 1.408 57.626 56.400 -0.303 0.000 0.809 276 E CB 0.116 29.577 29.700 -0.399 0.000 0.756 276 E HN 0.522 nan 8.360 nan 0.000 0.459 277 T N 0.506 115.002 114.554 -0.098 0.000 2.788 277 T HA -0.125 4.236 4.350 0.017 0.000 0.268 277 T C 1.984 176.672 174.700 -0.021 0.000 1.044 277 T CA 1.597 63.667 62.100 -0.051 0.000 1.139 277 T CB -0.344 68.484 68.868 -0.067 0.000 0.867 277 T HN 0.154 nan 8.240 nan 0.000 0.454 278 T N 1.008 115.566 114.554 0.006 0.000 2.737 278 T HA -0.093 4.267 4.350 0.017 0.000 0.265 278 T C 1.637 176.343 174.700 0.009 0.000 1.038 278 T CA 1.208 63.317 62.100 0.016 0.000 1.144 278 T CB -0.521 68.385 68.868 0.064 0.000 0.866 278 T HN 0.500 nan 8.240 nan 0.000 0.434 279 Y N 2.347 122.628 120.300 -0.032 0.000 2.181 279 Y HA -0.156 4.404 4.550 0.017 0.000 0.288 279 Y C 2.012 177.883 175.900 -0.049 0.000 1.146 279 Y CA 1.381 59.470 58.100 -0.018 0.000 1.164 279 Y CB -0.739 37.748 38.460 0.044 0.000 0.982 279 Y HN 0.267 nan 8.280 nan 0.000 0.515 280 N N -0.877 117.771 118.700 -0.087 0.000 2.166 280 N HA -0.177 4.574 4.740 0.017 0.000 0.186 280 N C 1.921 177.320 175.510 -0.184 0.000 1.019 280 N CA 1.166 54.125 53.050 -0.152 0.000 0.856 280 N CB -0.200 38.270 38.487 -0.027 0.000 0.993 280 N HN 0.220 nan 8.380 nan 0.000 0.426 281 S N 0.761 116.372 115.700 -0.149 0.000 2.368 281 S HA 0.017 4.497 4.470 0.017 0.000 0.224 281 S C 1.939 176.417 174.600 -0.202 0.000 1.029 281 S CA 0.610 58.723 58.200 -0.145 0.000 0.988 281 S CB -0.090 63.044 63.200 -0.110 0.000 0.838 281 S HN 0.232 nan 8.310 nan 0.000 0.462 282 I N 1.448 121.854 120.570 -0.273 0.000 2.208 282 I HA -0.206 3.974 4.170 0.017 0.000 0.245 282 I C 2.031 177.955 176.117 -0.323 0.000 1.097 282 I CA 1.005 62.095 61.300 -0.349 0.000 1.363 282 I CB -0.281 37.373 38.000 -0.577 0.000 1.051 282 I HN 0.296 nan 8.210 nan 0.000 0.413 283 M N 0.138 119.500 119.600 -0.398 0.000 2.549 283 M HA -0.135 4.355 4.480 0.017 0.000 0.260 283 M C 1.797 178.004 176.300 -0.155 0.000 1.076 283 M CA 1.429 56.548 55.300 -0.302 0.000 1.090 283 M CB -1.027 31.326 32.600 -0.412 0.000 1.418 283 M HN 0.170 nan 8.290 nan 0.000 0.486 284 K N -1.052 119.270 120.400 -0.130 0.000 2.426 284 K HA 0.078 4.409 4.320 0.017 0.000 0.193 284 K C 0.393 177.011 176.600 0.030 0.000 1.028 284 K CA -0.099 56.166 56.287 -0.037 0.000 1.047 284 K CB 0.341 32.817 32.500 -0.038 0.000 0.821 284 K HN 0.255 nan 8.250 nan 0.000 0.513 285 C N 1.384 120.663 119.300 -0.035 0.000 2.335 285 C HA 0.168 4.639 4.460 0.017 0.000 0.363 285 C C 0.332 175.314 174.990 -0.013 0.000 1.198 285 C CA -1.402 57.621 59.018 0.008 0.000 2.279 285 C CB 0.839 28.540 27.740 -0.066 0.000 2.334 285 C HN 0.427 nan 8.230 nan 0.000 0.559 286 D N 0.603 120.990 120.400 -0.021 0.000 2.493 286 D HA 0.044 4.694 4.640 0.017 0.000 0.240 286 D C 1.214 177.483 176.300 -0.052 0.000 1.142 286 D CA -0.061 53.908 54.000 -0.052 0.000 0.872 286 D CB 0.872 41.615 40.800 -0.094 0.000 1.173 286 D HN 0.354 nan 8.370 nan 0.000 0.467 287 V N 2.184 122.080 119.914 -0.029 0.000 2.370 287 V HA -0.278 3.852 4.120 0.017 0.000 0.252 287 V C 1.699 177.793 176.094 -0.000 0.000 1.068 287 V CA 1.982 64.279 62.300 -0.004 0.000 1.061 287 V CB -0.696 31.133 31.823 0.009 0.000 0.656 287 V HN 0.520 nan 8.190 nan 0.000 0.455 288 D N 0.626 121.011 120.400 -0.025 0.000 2.309 288 D HA -0.072 4.578 4.640 0.017 0.000 0.212 288 D C 1.753 178.040 176.300 -0.023 0.000 0.968 288 D CA 1.808 55.795 54.000 -0.022 0.000 0.882 288 D CB -0.070 40.703 40.800 -0.044 0.000 0.918 288 D HN 0.810 nan 8.370 nan 0.000 0.503 289 I N -3.544 116.990 120.570 -0.060 0.000 4.227 289 I HA 0.241 4.422 4.170 0.017 0.000 0.334 289 I C 1.670 177.805 176.117 0.030 0.000 1.341 289 I CA -0.315 60.969 61.300 -0.026 0.000 1.123 289 I CB 0.337 38.212 38.000 -0.207 0.000 1.097 289 I HN -0.314 nan 8.210 nan 0.000 0.399 290 R N 2.040 122.547 120.500 0.012 0.000 2.127 290 R HA -0.166 4.184 4.340 0.017 0.000 0.238 290 R C 2.201 178.586 176.300 0.143 0.000 1.134 290 R CA 1.823 57.927 56.100 0.006 0.000 0.975 290 R CB -0.359 29.954 30.300 0.023 0.000 0.865 290 R HN 0.455 nan 8.270 nan 0.000 0.447 291 K N 0.929 121.441 120.400 0.187 0.000 2.057 291 K HA -0.182 4.149 4.320 0.017 0.000 0.207 291 K C 1.070 177.786 176.600 0.194 0.000 1.049 291 K CA 1.908 58.331 56.287 0.226 0.000 0.931 291 K CB 0.037 32.623 32.500 0.143 0.000 0.714 291 K HN 0.063 nan 8.250 nan 0.000 0.440 292 D N 0.840 121.329 120.400 0.148 0.000 2.219 292 D HA -0.114 4.536 4.640 0.017 0.000 0.205 292 D C 1.973 178.340 176.300 0.112 0.000 0.970 292 D CA 0.805 54.886 54.000 0.135 0.000 0.851 292 D CB 0.041 40.940 40.800 0.164 0.000 0.943 292 D HN 0.289 nan 8.370 nan 0.000 0.488 293 L N -0.563 120.704 121.223 0.073 0.000 2.049 293 L HA -0.136 4.215 4.340 0.017 0.000 0.203 293 L C 2.351 179.241 176.870 0.032 0.000 1.074 293 L CA 0.781 55.621 54.840 0.000 0.000 0.749 293 L CB -0.611 41.377 42.059 -0.119 0.000 0.907 293 L HN -0.020 nan 8.230 nan 0.000 0.439 294 Y N 0.769 121.103 120.300 0.057 0.000 2.193 294 Y HA -0.181 4.379 4.550 0.018 0.000 0.285 294 Y C 2.469 178.405 175.900 0.060 0.000 1.166 294 Y CA 1.439 59.577 58.100 0.065 0.000 1.181 294 Y CB -0.893 37.608 38.460 0.069 0.000 0.976 294 Y HN 0.134 nan 8.280 nan 0.000 0.520 295 G N -1.189 107.746 108.800 0.223 0.000 2.985 295 G HA2 -0.063 3.908 3.960 0.017 0.000 0.209 295 G HA3 -0.063 3.908 3.960 0.017 0.000 0.209 295 G C 0.476 175.438 174.900 0.105 0.000 1.165 295 G CA 0.042 45.227 45.100 0.142 0.000 0.776 295 G HN 0.262 nan 8.290 nan 0.000 0.541 296 N N 0.688 119.448 118.700 0.099 0.000 2.651 296 N HA 0.128 4.878 4.740 0.017 0.000 0.277 296 N C -0.978 174.568 175.510 0.060 0.000 1.787 296 N CA -0.129 52.964 53.050 0.071 0.000 0.818 296 N CB 2.017 40.540 38.487 0.060 0.000 1.316 296 N HN -0.121 nan 8.380 nan 0.000 0.503 297 V N 1.650 121.607 119.914 0.073 0.000 2.372 297 V HA 0.223 4.354 4.120 0.017 0.000 0.261 297 V C 0.535 176.662 176.094 0.056 0.000 1.055 297 V CA -0.386 61.952 62.300 0.064 0.000 0.930 297 V CB 1.083 32.962 31.823 0.092 0.000 1.031 297 V HN 0.014 nan 8.190 nan 0.000 0.479 298 V N 7.126 127.063 119.914 0.039 0.000 2.394 298 V HA 0.403 4.534 4.120 0.017 0.000 0.282 298 V C 0.123 176.236 176.094 0.031 0.000 1.031 298 V CA -0.481 61.839 62.300 0.033 0.000 0.881 298 V CB 1.543 33.379 31.823 0.021 0.000 0.982 298 V HN 0.609 nan 8.190 nan 0.000 0.451 299 L N 5.174 126.420 121.223 0.037 0.000 2.307 299 L HA 0.725 5.075 4.340 0.017 0.000 0.282 299 L C 0.288 177.171 176.870 0.022 0.000 1.051 299 L CA 0.080 54.941 54.840 0.036 0.000 0.804 299 L CB 1.691 43.781 42.059 0.051 0.000 1.197 299 L HN 0.849 nan 8.230 nan 0.000 0.431 300 S N 1.120 116.829 115.700 0.014 0.000 2.579 300 S HA 0.946 5.426 4.470 0.017 0.000 0.272 300 S C -0.426 174.171 174.600 -0.005 0.000 1.141 300 S CA -0.186 58.017 58.200 0.004 0.000 0.843 300 S CB 2.241 65.447 63.200 0.009 0.000 1.122 300 S HN 1.232 nan 8.310 nan 0.000 0.468 301 G N -0.031 108.754 108.800 -0.024 0.000 2.650 301 G HA2 0.361 4.331 3.960 0.017 0.000 0.686 301 G HA3 0.361 4.331 3.960 0.017 0.000 0.686 301 G C 0.656 175.509 174.900 -0.079 0.000 1.205 301 G CA -0.102 44.975 45.100 -0.038 0.000 0.781 301 G HN 1.757 nan 8.290 nan 0.000 0.648 302 G N -0.640 108.097 108.800 -0.105 0.000 2.450 302 G HA2 0.011 3.981 3.960 0.017 0.000 0.220 302 G HA3 0.011 3.981 3.960 0.017 0.000 0.220 302 G C 1.699 176.497 174.900 -0.169 0.000 1.130 302 G CA 2.264 47.272 45.100 -0.153 0.000 0.760 302 G HN 1.348 nan 8.290 nan 0.000 0.557 303 T N 0.696 115.193 114.554 -0.095 0.000 3.118 303 T HA -0.003 4.357 4.350 0.017 0.000 0.260 303 T C 2.356 177.093 174.700 0.062 0.000 1.139 303 T CA 1.487 63.568 62.100 -0.033 0.000 1.085 303 T CB -0.177 68.723 68.868 0.053 0.000 0.934 303 T HN 0.548 nan 8.240 nan 0.000 0.518 304 T N -0.987 113.572 114.554 0.008 0.000 3.122 304 T HA 0.219 4.579 4.350 0.017 0.000 0.250 304 T C 1.561 176.285 174.700 0.039 0.000 1.067 304 T CA -0.202 61.942 62.100 0.073 0.000 0.966 304 T CB -0.208 68.685 68.868 0.041 0.000 1.002 304 T HN 0.068 nan 8.240 nan 0.000 0.542 305 M N 0.852 120.388 119.600 -0.107 0.000 2.618 305 M HA 0.341 4.831 4.480 0.017 0.000 0.240 305 M C -0.274 175.958 176.300 -0.114 0.000 1.123 305 M CA -0.450 54.763 55.300 -0.144 0.000 1.060 305 M CB -1.215 31.245 32.600 -0.232 0.000 1.535 305 M HN 0.283 nan 8.290 nan 0.000 0.507 306 F N 2.028 122.008 119.950 0.049 0.000 2.578 306 F HA 0.129 4.666 4.527 0.016 0.000 0.376 306 F C -1.584 174.282 175.800 0.110 0.000 1.085 306 F CA -1.680 56.374 58.000 0.090 0.000 1.260 306 F CB -0.465 38.602 39.000 0.113 0.000 1.095 306 F HN -0.015 nan 8.300 nan 0.000 0.573 307 P HA 0.127 nan 4.420 nan 0.000 0.267 307 P C 0.694 178.144 177.300 0.250 0.000 1.200 307 P CA 0.816 64.043 63.100 0.212 0.000 0.772 307 P CB 0.716 32.519 31.700 0.172 0.000 0.855 308 G N 2.290 111.190 108.800 0.167 0.000 2.179 308 G HA2 -0.336 3.634 3.960 0.017 0.000 0.260 308 G HA3 -0.336 3.634 3.960 0.017 0.000 0.260 308 G C 0.879 175.867 174.900 0.148 0.000 0.977 308 G CA 0.254 45.441 45.100 0.146 0.000 0.641 308 G HN 0.569 nan 8.290 nan 0.000 0.533 309 I N 0.624 121.316 120.570 0.203 0.000 2.353 309 I HA 0.140 4.320 4.170 0.017 0.000 0.248 309 I C 2.820 179.053 176.117 0.193 0.000 1.119 309 I CA 1.970 63.417 61.300 0.245 0.000 1.417 309 I CB -0.197 37.982 38.000 0.298 0.000 1.078 309 I HN 0.336 nan 8.210 nan 0.000 0.421 310 A N 0.218 123.121 122.820 0.138 0.000 1.898 310 A HA -0.219 4.111 4.320 0.017 0.000 0.216 310 A C 1.922 179.554 177.584 0.081 0.000 1.181 310 A CA 1.898 54.000 52.037 0.108 0.000 0.620 310 A CB -0.646 18.404 19.000 0.083 0.000 0.819 310 A HN 0.407 nan 8.150 nan 0.000 0.442 311 D N -0.736 119.699 120.400 0.057 0.000 2.144 311 D HA -0.142 4.508 4.640 0.017 0.000 0.199 311 D C 2.107 178.401 176.300 -0.010 0.000 0.984 311 D CA 1.441 55.454 54.000 0.022 0.000 0.834 311 D CB -0.196 40.611 40.800 0.011 0.000 0.955 311 D HN 0.382 nan 8.370 nan 0.000 0.465 312 R N 0.016 120.498 120.500 -0.031 0.000 2.090 312 R HA 0.025 4.376 4.340 0.017 0.000 0.228 312 R C 2.061 178.296 176.300 -0.108 0.000 1.110 312 R CA 0.862 56.859 56.100 -0.171 0.000 0.973 312 R CB -0.331 29.741 30.300 -0.381 0.000 0.869 312 R HN 0.025 nan 8.270 nan 0.000 0.440 313 M N 0.453 120.105 119.600 0.086 0.000 2.117 313 M HA -0.094 4.396 4.480 0.017 0.000 0.262 313 M C 1.892 178.264 176.300 0.121 0.000 1.065 313 M CA 1.707 57.123 55.300 0.194 0.000 1.114 313 M CB -1.188 31.548 32.600 0.227 0.000 1.361 313 M HN 0.256 nan 8.290 nan 0.000 0.408 314 N N 0.650 119.398 118.700 0.079 0.000 2.043 314 N HA -0.214 4.537 4.740 0.017 0.000 0.193 314 N C 1.683 177.214 175.510 0.035 0.000 1.037 314 N CA 1.828 54.916 53.050 0.064 0.000 0.851 314 N CB -0.064 38.449 38.487 0.044 0.000 1.027 314 N HN 0.300 nan 8.380 nan 0.000 0.422 315 K N 0.351 120.747 120.400 -0.006 0.000 2.032 315 K HA -0.182 4.148 4.320 0.017 0.000 0.209 315 K C 1.569 178.152 176.600 -0.028 0.000 1.048 315 K CA 1.449 57.715 56.287 -0.035 0.000 0.927 315 K CB -0.055 32.397 32.500 -0.080 0.000 0.712 315 K HN 0.226 nan 8.250 nan 0.000 0.441 316 E N 0.836 121.015 120.200 -0.036 0.000 2.072 316 E HA -0.166 4.194 4.350 0.017 0.000 0.191 316 E C 2.197 178.864 176.600 0.112 0.000 0.985 316 E CA 0.907 57.313 56.400 0.009 0.000 0.801 316 E CB -0.144 29.530 29.700 -0.043 0.000 0.750 316 E HN 0.412 nan 8.360 nan 0.000 0.452 317 L N 0.757 122.069 121.223 0.148 0.000 2.109 317 L HA -0.114 4.236 4.340 0.017 0.000 0.207 317 L C 2.439 179.377 176.870 0.113 0.000 1.086 317 L CA 1.132 56.090 54.840 0.195 0.000 0.760 317 L CB -0.431 41.777 42.059 0.249 0.000 0.910 317 L HN 0.131 nan 8.230 nan 0.000 0.437 318 T N -0.173 114.414 114.554 0.055 0.000 2.833 318 T HA -0.142 4.219 4.350 0.017 0.000 0.269 318 T C 1.851 176.538 174.700 -0.022 0.000 1.054 318 T CA 1.251 63.350 62.100 -0.001 0.000 1.135 318 T CB -0.075 68.790 68.868 -0.006 0.000 0.869 318 T HN 0.444 nan 8.240 nan 0.000 0.466 319 A N 0.517 123.329 122.820 -0.014 0.000 2.014 319 A HA 0.185 4.516 4.320 0.017 0.000 0.218 319 A C 2.134 179.679 177.584 -0.066 0.000 1.163 319 A CA 0.843 52.860 52.037 -0.034 0.000 0.652 319 A CB -0.441 18.543 19.000 -0.027 0.000 0.808 319 A HN 0.475 nan 8.150 nan 0.000 0.449 320 L N -1.088 120.084 121.223 -0.085 0.000 2.249 320 L HA 0.202 4.552 4.340 0.017 0.000 0.207 320 L C 1.494 178.270 176.870 -0.156 0.000 1.090 320 L CA 0.317 55.007 54.840 -0.251 0.000 0.802 320 L CB -0.220 41.561 42.059 -0.464 0.000 0.947 320 L HN 0.357 nan 8.230 nan 0.000 0.453 321 A N -0.033 122.770 122.820 -0.028 0.000 2.279 321 A HA 0.545 4.876 4.320 0.017 0.000 0.303 321 A C -2.261 175.264 177.584 -0.098 0.000 1.108 321 A CA -1.329 50.671 52.037 -0.061 0.000 0.830 321 A CB -0.268 18.452 19.000 -0.466 0.000 1.106 321 A HN -0.094 nan 8.150 nan 0.000 0.493 322 P HA 0.041 nan 4.420 nan 0.000 0.267 322 P C 0.955 178.203 177.300 -0.087 0.000 1.200 322 P CA 0.467 63.531 63.100 -0.061 0.000 0.772 322 P CB 0.625 32.302 31.700 -0.040 0.000 0.855 323 S N 0.448 116.115 115.700 -0.055 0.000 2.465 323 S HA -0.143 4.337 4.470 0.017 0.000 0.241 323 S C 1.254 175.823 174.600 -0.051 0.000 1.000 323 S CA 1.575 59.745 58.200 -0.051 0.000 0.964 323 S CB -1.418 61.763 63.200 -0.032 0.000 0.763 323 S HN 0.599 nan 8.310 nan 0.000 0.512 324 T N -1.621 112.903 114.554 -0.050 0.000 3.144 324 T HA 0.406 4.766 4.350 0.017 0.000 0.249 324 T C 0.201 174.867 174.700 -0.057 0.000 1.089 324 T CA -0.408 61.668 62.100 -0.040 0.000 0.989 324 T CB -0.328 68.527 68.868 -0.022 0.000 0.992 324 T HN 0.312 nan 8.240 nan 0.000 0.540 325 M N 2.953 122.487 119.600 -0.111 0.000 2.144 325 M HA 0.422 4.912 4.480 0.017 0.000 0.356 325 M C -0.245 175.981 176.300 -0.123 0.000 1.217 325 M CA -1.579 53.619 55.300 -0.169 0.000 1.087 325 M CB 1.093 33.441 32.600 -0.419 0.000 1.609 325 M HN 0.090 nan 8.290 nan 0.000 0.467 326 K N 5.872 126.242 120.400 -0.051 0.000 2.316 326 K HA 0.359 4.689 4.320 0.017 0.000 0.289 326 K C -1.212 175.401 176.600 0.022 0.000 1.070 326 K CA -0.276 56.006 56.287 -0.008 0.000 0.928 326 K CB 0.305 32.817 32.500 0.020 0.000 1.039 326 K HN 0.661 nan 8.250 nan 0.000 0.480 327 I N 4.350 124.932 120.570 0.021 0.000 2.365 327 I HA 0.278 4.458 4.170 0.017 0.000 0.291 327 I C -0.175 175.991 176.117 0.082 0.000 1.004 327 I CA -0.315 61.032 61.300 0.079 0.000 1.311 327 I CB 1.147 39.188 38.000 0.069 0.000 1.401 327 I HN 0.728 nan 8.210 nan 0.000 0.491 328 K N 6.846 127.309 120.400 0.106 0.000 2.578 328 K HA 0.469 4.800 4.320 0.017 0.000 0.250 328 K C -1.405 175.247 176.600 0.087 0.000 0.955 328 K CA -0.566 55.770 56.287 0.083 0.000 0.825 328 K CB 1.546 34.090 32.500 0.073 0.000 1.151 328 K HN 0.362 nan 8.250 nan 0.000 0.432 329 I N 5.760 126.378 120.570 0.078 0.000 2.315 329 I HA 0.299 4.480 4.170 0.017 0.000 0.291 329 I C -0.035 176.120 176.117 0.064 0.000 1.006 329 I CA -0.810 60.537 61.300 0.079 0.000 1.265 329 I CB 0.901 38.953 38.000 0.087 0.000 1.387 329 I HN 0.530 nan 8.210 nan 0.000 0.475 330 I N 5.688 126.294 120.570 0.060 0.000 2.330 330 I HA 0.446 4.627 4.170 0.017 0.000 0.289 330 I C 0.380 176.525 176.117 0.047 0.000 1.001 330 I CA 0.028 61.358 61.300 0.049 0.000 1.193 330 I CB 1.585 39.612 38.000 0.045 0.000 1.345 330 I HN 0.686 nan 8.210 nan 0.000 0.461 331 A N 8.077 130.923 122.820 0.045 0.000 2.842 331 A HA 0.686 5.017 4.320 0.017 0.000 0.339 331 A C -2.551 175.051 177.584 0.031 0.000 1.177 331 A CA -1.347 50.715 52.037 0.041 0.000 0.797 331 A CB -0.346 18.685 19.000 0.052 0.000 1.094 331 A HN 0.377 nan 8.150 nan 0.000 0.474 332 P HA 0.185 nan 4.420 nan 0.000 0.268 332 P C -2.006 175.302 177.300 0.013 0.000 1.205 332 P CA -1.070 62.045 63.100 0.025 0.000 0.771 332 P CB 0.548 32.266 31.700 0.030 0.000 0.858 333 P HA -0.158 nan 4.420 nan 0.000 0.218 333 P C 0.960 178.250 177.300 -0.016 0.000 1.149 333 P CA 1.429 64.529 63.100 0.000 0.000 0.817 333 P CB -0.078 31.628 31.700 0.010 0.000 0.785 334 E N 1.130 121.333 120.200 0.005 0.000 2.403 334 E HA -0.076 4.285 4.350 0.017 0.000 0.187 334 E C 1.398 177.984 176.600 -0.023 0.000 1.073 334 E CA -0.059 56.345 56.400 0.008 0.000 0.888 334 E CB -0.653 29.094 29.700 0.078 0.000 1.035 334 E HN 0.347 nan 8.360 nan 0.000 0.471 335 R N 1.038 121.514 120.500 -0.040 0.000 2.293 335 R HA -0.051 4.300 4.340 0.017 0.000 0.219 335 R C 1.836 178.082 176.300 -0.090 0.000 1.091 335 R CA 1.025 57.103 56.100 -0.037 0.000 1.004 335 R CB -0.414 29.874 30.300 -0.020 0.000 0.865 335 R HN 0.008 nan 8.270 nan 0.000 0.469 336 K N 0.039 120.304 120.400 -0.226 0.000 2.217 336 K HA -0.085 4.246 4.320 0.017 0.000 0.202 336 K C 0.209 176.610 176.600 -0.333 0.000 1.051 336 K CA 0.933 56.994 56.287 -0.376 0.000 0.952 336 K CB 0.216 32.309 32.500 -0.677 0.000 0.736 336 K HN 0.250 nan 8.250 nan 0.000 0.453 337 Y N -0.725 119.600 120.300 0.042 0.000 2.612 337 Y HA 0.273 4.832 4.550 0.016 0.000 0.250 337 Y C 1.576 177.566 175.900 0.151 0.000 1.175 337 Y CA -0.656 57.502 58.100 0.098 0.000 1.205 337 Y CB 0.296 38.801 38.460 0.075 0.000 1.201 337 Y HN -0.065 nan 8.280 nan 0.000 0.532 338 S N -0.117 115.695 115.700 0.186 0.000 2.374 338 S HA -0.180 4.301 4.470 0.017 0.000 0.227 338 S C 2.213 176.889 174.600 0.127 0.000 1.037 338 S CA 1.799 60.081 58.200 0.135 0.000 1.024 338 S CB -0.415 62.825 63.200 0.066 0.000 0.861 338 S HN 0.282 nan 8.310 nan 0.000 0.456 339 V N -0.057 119.932 119.914 0.125 0.000 2.261 339 V HA -0.203 3.927 4.120 0.017 0.000 0.246 339 V C 1.846 177.991 176.094 0.086 0.000 1.047 339 V CA 1.929 64.278 62.300 0.081 0.000 1.015 339 V CB -0.720 31.152 31.823 0.082 0.000 0.642 339 V HN 0.701 nan 8.190 nan 0.000 0.446 340 W N 0.464 121.793 121.300 0.048 0.000 2.358 340 W HA -0.184 4.487 4.660 0.017 0.000 0.303 340 W C 2.245 178.770 176.519 0.011 0.000 1.208 340 W CA 1.895 59.251 57.345 0.018 0.000 1.274 340 W CB -0.193 29.269 29.460 0.002 0.000 1.138 340 W HN 0.183 nan 8.180 nan 0.000 0.515 341 I N 0.433 121.170 120.570 0.278 0.000 2.179 341 I HA -0.245 3.936 4.170 0.017 0.000 0.242 341 I C 2.682 178.744 176.117 -0.092 0.000 1.088 341 I CA 1.611 62.996 61.300 0.141 0.000 1.357 341 I CB -1.349 36.794 38.000 0.239 0.000 1.051 341 I HN 0.174 nan 8.210 nan 0.000 0.409 342 G N 0.540 109.313 108.800 -0.045 0.000 2.440 342 G HA2 -0.220 3.750 3.960 0.017 0.000 0.218 342 G HA3 -0.220 3.750 3.960 0.017 0.000 0.218 342 G C 1.720 176.526 174.900 -0.156 0.000 1.154 342 G CA 0.912 45.985 45.100 -0.045 0.000 0.767 342 G HN 0.511 nan 8.290 nan 0.000 0.552 343 G N 0.216 108.845 108.800 -0.285 0.000 2.422 343 G HA2 -0.181 3.789 3.960 0.017 0.000 0.218 343 G HA3 -0.181 3.789 3.960 0.017 0.000 0.218 343 G C 2.076 176.651 174.900 -0.543 0.000 1.146 343 G CA 1.549 46.411 45.100 -0.398 0.000 0.769 343 G HN 0.507 nan 8.290 nan 0.000 0.547 344 S N 0.110 115.365 115.700 -0.741 0.000 2.368 344 S HA -0.071 4.409 4.470 0.017 0.000 0.225 344 S C 2.400 176.798 174.600 -0.338 0.000 1.030 344 S CA 1.164 58.984 58.200 -0.634 0.000 0.999 344 S CB -0.262 62.525 63.200 -0.689 0.000 0.844 344 S HN 0.377 nan 8.310 nan 0.000 0.459 345 I N 0.856 121.272 120.570 -0.256 0.000 2.163 345 I HA -0.133 4.047 4.170 0.017 0.000 0.240 345 I C 2.361 178.340 176.117 -0.230 0.000 1.081 345 I CA 0.937 62.132 61.300 -0.175 0.000 1.353 345 I CB -0.431 37.501 38.000 -0.112 0.000 1.054 345 I HN 0.319 nan 8.210 nan 0.000 0.407 346 L N 1.454 122.518 121.223 -0.266 0.000 1.990 346 L HA -0.221 4.129 4.340 0.017 0.000 0.213 346 L C 2.510 179.034 176.870 -0.576 0.000 1.072 346 L CA 2.338 56.981 54.840 -0.328 0.000 0.755 346 L CB -0.848 41.054 42.059 -0.262 0.000 0.889 346 L HN 0.225 nan 8.230 nan 0.000 0.432 347 A N -1.990 120.355 122.820 -0.791 0.000 2.070 347 A HA -0.131 4.199 4.320 0.017 0.000 0.220 347 A C 2.280 179.550 177.584 -0.524 0.000 1.159 347 A CA 1.762 53.047 52.037 -1.254 0.000 0.656 347 A CB -0.648 17.867 19.000 -0.808 0.000 0.800 347 A HN 0.558 nan 8.150 nan 0.000 0.453 348 S N -0.553 114.981 115.700 -0.277 0.000 2.528 348 S HA 0.246 4.727 4.470 0.017 0.000 0.219 348 S C 0.604 175.184 174.600 -0.035 0.000 0.985 348 S CA -0.322 57.827 58.200 -0.085 0.000 0.914 348 S CB -0.256 62.901 63.200 -0.070 0.000 0.776 348 S HN 0.485 nan 8.310 nan 0.000 0.526 349 L N 2.412 123.594 121.223 -0.068 0.000 2.483 349 L HA 0.065 4.416 4.340 0.017 0.000 0.276 349 L C 1.730 178.610 176.870 0.017 0.000 1.213 349 L CA -0.319 54.500 54.840 -0.034 0.000 0.843 349 L CB 0.306 42.324 42.059 -0.068 0.000 1.107 349 L HN 0.264 nan 8.230 nan 0.000 0.487 350 S N -0.804 114.890 115.700 -0.011 0.000 2.469 350 S HA -0.145 4.336 4.470 0.017 0.000 0.238 350 S C 1.422 175.992 174.600 -0.051 0.000 0.998 350 S CA 1.117 59.306 58.200 -0.019 0.000 0.957 350 S CB -0.575 62.609 63.200 -0.027 0.000 0.764 350 S HN 0.881 nan 8.310 nan 0.000 0.514 351 T N -2.274 112.249 114.554 -0.051 0.000 3.107 351 T HA 0.253 4.614 4.350 0.017 0.000 0.249 351 T C 1.084 175.719 174.700 -0.108 0.000 1.096 351 T CA -0.231 61.816 62.100 -0.089 0.000 1.012 351 T CB -0.535 68.287 68.868 -0.076 0.000 0.977 351 T HN 0.302 nan 8.240 nan 0.000 0.527 352 F N 3.274 123.080 119.950 -0.240 0.000 2.186 352 F HA -0.019 4.518 4.527 0.017 0.000 0.299 352 F C 2.538 178.005 175.800 -0.554 0.000 1.090 352 F CA 1.247 59.075 58.000 -0.286 0.000 1.307 352 F CB -0.444 38.468 39.000 -0.146 0.000 1.019 352 F HN 0.303 nan 8.300 nan 0.000 0.489 353 Q N -0.245 119.049 119.800 -0.842 0.000 2.368 353 Q HA -0.268 4.082 4.340 0.017 0.000 0.210 353 Q C 1.460 176.514 176.000 -1.576 0.000 0.982 353 Q CA 1.927 56.671 55.803 -1.764 0.000 0.884 353 Q CB -0.614 27.590 28.738 -0.891 0.000 0.933 353 Q HN 0.535 nan 8.270 nan 0.000 0.460 354 Q N 0.187 119.473 119.800 -0.858 0.000 2.391 354 Q HA 0.137 4.487 4.340 0.017 0.000 0.211 354 Q C 1.802 177.537 176.000 -0.441 0.000 0.908 354 Q CA 0.866 56.334 55.803 -0.558 0.000 0.920 354 Q CB 0.268 28.826 28.738 -0.300 0.000 1.056 354 Q HN 0.608 nan 8.270 nan 0.000 0.523 355 M N -0.942 118.378 119.600 -0.467 0.000 2.514 355 M HA 0.184 4.674 4.480 0.017 0.000 0.258 355 M C 0.054 176.347 176.300 -0.012 0.000 1.119 355 M CA -0.051 55.137 55.300 -0.187 0.000 1.111 355 M CB -0.225 32.282 32.600 -0.155 0.000 1.390 355 M HN 0.063 nan 8.290 nan 0.000 0.475 356 W N 1.861 122.993 121.300 -0.280 0.000 2.161 356 W HA 0.628 5.299 4.660 0.018 0.000 0.344 356 W C -0.753 175.800 176.519 0.058 0.000 1.262 356 W CA -1.923 55.364 57.345 -0.097 0.000 1.270 356 W CB -0.158 29.056 29.460 -0.410 0.000 1.126 356 W HN -0.089 nan 8.180 nan 0.000 0.598 357 I N 3.829 124.716 120.570 0.528 0.000 2.396 357 I HA 0.108 4.288 4.170 0.017 0.000 0.289 357 I C 0.935 177.298 176.117 0.410 0.000 1.056 357 I CA -0.305 61.237 61.300 0.404 0.000 1.365 357 I CB 0.305 38.531 38.000 0.376 0.000 1.407 357 I HN 0.580 nan 8.210 nan 0.000 0.509 358 S N 4.981 120.866 115.700 0.308 0.000 2.693 358 S HA 0.329 4.809 4.470 0.017 0.000 0.276 358 S C 0.914 175.519 174.600 0.009 0.000 1.192 358 S CA -0.779 57.546 58.200 0.207 0.000 0.994 358 S CB 1.792 65.133 63.200 0.236 0.000 1.012 358 S HN 0.659 nan 8.310 nan 0.000 0.550 359 K N 0.490 120.916 120.400 0.043 0.000 2.063 359 K HA -0.170 4.160 4.320 0.017 0.000 0.208 359 K C 2.227 178.753 176.600 -0.123 0.000 1.048 359 K CA 1.673 57.902 56.287 -0.096 0.000 0.928 359 K CB -0.273 32.267 32.500 0.065 0.000 0.713 359 K HN 0.790 nan 8.250 nan 0.000 0.442 360 E N 1.008 121.186 120.200 -0.038 0.000 2.049 360 E HA -0.284 4.077 4.350 0.017 0.000 0.198 360 E C 1.675 178.233 176.600 -0.069 0.000 1.007 360 E CA 1.800 58.179 56.400 -0.035 0.000 0.809 360 E CB -0.012 29.688 29.700 0.001 0.000 0.749 360 E HN 0.389 nan 8.360 nan 0.000 0.450 361 E N -0.673 119.493 120.200 -0.058 0.000 2.058 361 E HA -0.218 4.142 4.350 0.017 0.000 0.194 361 E C 2.026 178.540 176.600 -0.143 0.000 0.997 361 E CA 1.470 57.831 56.400 -0.064 0.000 0.801 361 E CB -0.362 29.337 29.700 -0.001 0.000 0.746 361 E HN 0.347 nan 8.360 nan 0.000 0.450 362 Y N 2.178 122.240 120.300 -0.397 0.000 2.145 362 Y HA -0.257 4.304 4.550 0.018 0.000 0.286 362 Y C 1.798 177.520 175.900 -0.298 0.000 1.145 362 Y CA 1.839 59.638 58.100 -0.502 0.000 1.148 362 Y CB -0.149 37.591 38.460 -1.201 0.000 0.981 362 Y HN -0.022 nan 8.280 nan 0.000 0.507 363 D N 0.081 120.318 120.400 -0.271 0.000 2.149 363 D HA -0.199 4.451 4.640 0.017 0.000 0.198 363 D C 2.050 178.211 176.300 -0.231 0.000 0.990 363 D CA 1.612 55.479 54.000 -0.223 0.000 0.839 363 D CB -0.213 40.532 40.800 -0.091 0.000 0.948 363 D HN 0.586 nan 8.370 nan 0.000 0.460 364 E N -0.027 120.060 120.200 -0.189 0.000 2.051 364 E HA -0.044 4.317 4.350 0.017 0.000 0.189 364 E C 1.532 178.035 176.600 -0.162 0.000 0.979 364 E CA 0.721 57.036 56.400 -0.142 0.000 0.803 364 E CB 0.322 29.967 29.700 -0.092 0.000 0.761 364 E HN 0.094 nan 8.360 nan 0.000 0.451 365 S N -0.579 115.007 115.700 -0.190 0.000 2.502 365 S HA 0.301 4.782 4.470 0.017 0.000 0.215 365 S C 0.675 175.134 174.600 -0.235 0.000 1.009 365 S CA 0.279 58.381 58.200 -0.163 0.000 0.908 365 S CB 1.172 64.315 63.200 -0.094 0.000 0.801 365 S HN 0.535 nan 8.310 nan 0.000 0.505 366 G N 2.253 110.779 108.800 -0.456 0.000 2.760 366 G HA2 -0.152 3.819 3.960 0.017 0.000 0.246 366 G HA3 -0.152 3.819 3.960 0.017 0.000 0.246 366 G C -2.505 172.203 174.900 -0.321 0.000 1.359 366 G CA -0.452 44.289 45.100 -0.599 0.000 0.861 366 G HN 0.101 nan 8.290 nan 0.000 0.541 367 P HA -0.114 nan 4.420 nan 0.000 0.218 367 P C 2.106 179.416 177.300 0.016 0.000 1.146 367 P CA 2.524 65.731 63.100 0.178 0.000 0.813 367 P CB -0.258 31.546 31.700 0.172 0.000 0.778 368 S N -1.024 114.672 115.700 -0.006 0.000 2.507 368 S HA -0.123 4.358 4.470 0.017 0.000 0.235 368 S C 1.890 176.464 174.600 -0.043 0.000 0.988 368 S CA 0.401 58.609 58.200 0.014 0.000 0.944 368 S CB -1.634 61.640 63.200 0.123 0.000 0.762 368 S HN 0.119 nan 8.310 nan 0.000 0.526 369 I N 0.970 121.520 120.570 -0.033 0.000 2.423 369 I HA -0.116 4.064 4.170 0.017 0.000 0.254 369 I C 2.295 178.401 176.117 -0.018 0.000 1.151 369 I CA 0.819 62.118 61.300 -0.002 0.000 1.421 369 I CB -0.192 37.818 38.000 0.016 0.000 1.079 369 I HN 0.297 nan 8.210 nan 0.000 0.431 370 V N 1.413 121.259 119.914 -0.114 0.000 2.469 370 V HA -0.329 3.801 4.120 0.017 0.000 0.251 370 V C 2.296 178.311 176.094 -0.132 0.000 1.064 370 V CA 2.245 64.459 62.300 -0.144 0.000 1.066 370 V CB -0.858 30.839 31.823 -0.210 0.000 0.667 370 V HN 0.546 nan 8.190 nan 0.000 0.461 371 H N 0.306 119.421 119.070 0.076 0.000 2.524 371 H HA 0.056 4.622 4.556 0.017 0.000 0.282 371 H C 2.187 177.554 175.328 0.065 0.000 1.016 371 H CA 1.153 57.242 56.048 0.069 0.000 1.270 371 H CB -0.031 29.753 29.762 0.037 0.000 1.394 371 H HN 0.507 nan 8.280 nan 0.000 0.568 372 R N 0.107 120.693 120.500 0.143 0.000 2.308 372 R HA 0.118 4.468 4.340 0.017 0.000 0.202 372 R C 1.412 177.812 176.300 0.166 0.000 0.898 372 R CA 0.026 56.194 56.100 0.112 0.000 1.046 372 R CB 0.699 31.043 30.300 0.072 0.000 1.026 372 R HN 0.045 nan 8.270 nan 0.000 0.512 373 K N 0.040 120.544 120.400 0.174 0.000 2.387 373 K HA 0.205 4.536 4.320 0.017 0.000 0.197 373 K C 0.237 176.994 176.600 0.262 0.000 1.127 373 K CA 0.421 56.841 56.287 0.222 0.000 0.950 373 K CB 0.984 33.603 32.500 0.198 0.000 1.017 373 K HN -0.001 nan 8.250 nan 0.000 0.519 374 C N 2.584 121.971 119.300 0.144 0.000 2.362 374 C HA 0.584 5.054 4.460 0.017 0.000 0.309 374 C C -0.322 174.793 174.990 0.209 0.000 1.110 374 C CA -1.114 57.902 59.018 -0.003 0.000 1.485 374 C CB -1.555 25.975 27.740 -0.349 0.000 1.949 374 C HN 0.404 nan 8.230 nan 0.000 0.419 375 F N 0.000 120.030 119.950 0.133 0.000 2.286 375 F HA 0.000 4.537 4.527 0.017 0.000 0.279 375 F CA 0.000 58.110 58.000 0.183 0.000 1.383 375 F CB 0.000 39.110 39.000 0.184 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574