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 3gpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEAKFEEAS LFKRIIDGFK DCVQLVNFQC KEDGIIAQAV DDSRVLLVSL DATA SEQUENCE EIGVEAFQEY RCDHPVTLGM DLTSLSKILR CGNNTDTLTL IADNTPDSII DATA SEQUENCE LLFEDTKKDR IAGYSLKLMD IDADFLKIEE LQYDSTLSLP SSEFSKIVRD DATA SEQUENCE LSQLSDSINI MITKETIKFV ADGDIGSGSV IIKPFVDMEH PETSIKLEMD DATA SEQUENCE QPVDLTFGAK YLLDIIKGSS LSDRVGIRLS SEAPALFQFD LKSGFLQFFL DATA SEQUENCE APK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.064 0.000 1.302 2 L N 2.887 124.025 121.223 -0.142 0.000 2.409 2 L HA 0.894 5.233 4.340 -0.002 0.000 0.272 2 L C -1.592 175.126 176.870 -0.253 0.000 0.980 2 L CA 0.136 54.838 54.840 -0.229 0.000 0.826 2 L CB 2.058 44.010 42.059 -0.178 0.000 1.268 2 L HN 0.709 nan 8.230 nan 0.000 0.407 3 E N 4.495 124.477 120.200 -0.363 0.000 2.255 3 E HA 0.743 5.092 4.350 -0.002 0.000 0.256 3 E C -1.137 175.196 176.600 -0.445 0.000 0.887 3 E CA -0.296 55.913 56.400 -0.318 0.000 0.782 3 E CB 2.050 31.603 29.700 -0.245 0.000 1.214 3 E HN 0.721 nan 8.360 nan 0.000 0.417 4 A N 3.721 126.325 122.820 -0.361 0.000 2.340 4 A HA 0.565 4.884 4.320 -0.002 0.000 0.297 4 A C -0.750 176.675 177.584 -0.264 0.000 1.195 4 A CA -0.744 51.036 52.037 -0.428 0.000 0.769 4 A CB 0.685 19.437 19.000 -0.414 0.000 1.163 4 A HN 0.328 nan 8.150 nan 0.000 0.472 5 K N 3.152 123.443 120.400 -0.181 0.000 2.323 5 K HA 0.592 4.910 4.320 -0.002 0.000 0.259 5 K C -1.691 174.898 176.600 -0.020 0.000 0.947 5 K CA -0.414 55.840 56.287 -0.054 0.000 0.819 5 K CB 0.752 33.236 32.500 -0.026 0.000 1.109 5 K HN 0.519 nan 8.250 nan 0.000 0.429 6 F N 2.455 122.493 119.950 0.147 0.000 2.408 6 F HA 0.142 4.668 4.527 -0.002 0.000 0.344 6 F C 1.757 177.602 175.800 0.074 0.000 1.112 6 F CA -0.427 57.631 58.000 0.097 0.000 1.096 6 F CB 1.545 40.573 39.000 0.047 0.000 1.129 6 F HN 0.736 nan 8.300 nan 0.000 0.486 7 E N 1.656 121.994 120.200 0.230 0.000 2.058 7 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 7 E C -0.198 176.500 176.600 0.163 0.000 0.997 7 E CA 1.281 57.774 56.400 0.156 0.000 0.801 7 E CB 0.197 29.966 29.700 0.115 0.000 0.746 7 E HN 0.521 nan 8.360 nan 0.000 0.450 8 E N -0.508 119.802 120.200 0.184 0.000 2.145 8 E HA 0.243 4.592 4.350 -0.002 0.000 0.262 8 E C 0.130 176.814 176.600 0.140 0.000 0.883 8 E CA 0.167 56.651 56.400 0.140 0.000 0.748 8 E CB 1.735 31.492 29.700 0.094 0.000 1.140 8 E HN 0.284 nan 8.360 nan 0.000 0.417 9 A N 3.279 126.194 122.820 0.158 0.000 1.971 9 A HA -0.306 4.012 4.320 -0.002 0.000 0.222 9 A C 2.249 179.863 177.584 0.050 0.000 1.182 9 A CA 2.601 54.730 52.037 0.153 0.000 0.649 9 A CB -0.583 18.610 19.000 0.322 0.000 0.818 9 A HN 0.660 nan 8.150 nan 0.000 0.458 10 S N -0.201 115.523 115.700 0.041 0.000 2.372 10 S HA -0.260 4.208 4.470 -0.002 0.000 0.227 10 S C 1.889 176.463 174.600 -0.044 0.000 1.044 10 S CA 1.750 59.950 58.200 0.001 0.000 1.050 10 S CB -0.826 62.379 63.200 0.008 0.000 0.901 10 S HN 0.661 nan 8.310 nan 0.000 0.447 11 L N 0.337 121.530 121.223 -0.051 0.000 1.997 11 L HA -0.077 4.262 4.340 -0.002 0.000 0.216 11 L C 2.254 179.023 176.870 -0.168 0.000 1.074 11 L CA 2.273 57.064 54.840 -0.080 0.000 0.763 11 L CB -1.094 40.951 42.059 -0.023 0.000 0.890 11 L HN 0.413 nan 8.230 nan 0.000 0.434 12 F N 0.117 119.718 119.950 -0.582 0.000 2.234 12 F HA -0.158 4.367 4.527 -0.003 0.000 0.299 12 F C 2.270 177.928 175.800 -0.237 0.000 1.087 12 F CA 1.389 59.033 58.000 -0.592 0.000 1.340 12 F CB -0.302 38.136 39.000 -0.937 0.000 1.031 12 F HN 0.096 nan 8.300 nan 0.000 0.500 13 K N 0.137 120.436 120.400 -0.169 0.000 2.026 13 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 13 K C 2.145 178.646 176.600 -0.164 0.000 1.048 13 K CA 1.554 57.748 56.287 -0.156 0.000 0.929 13 K CB -0.518 31.943 32.500 -0.066 0.000 0.713 13 K HN 0.310 nan 8.250 nan 0.000 0.439 14 R N 0.688 121.114 120.500 -0.124 0.000 2.115 14 R HA 0.054 4.393 4.340 -0.002 0.000 0.226 14 R C 2.493 178.741 176.300 -0.086 0.000 1.100 14 R CA 0.768 56.812 56.100 -0.093 0.000 0.980 14 R CB -0.328 29.928 30.300 -0.072 0.000 0.875 14 R HN 0.184 nan 8.270 nan 0.000 0.445 15 I N 0.716 121.219 120.570 -0.111 0.000 2.226 15 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 15 I C 1.888 178.019 176.117 0.024 0.000 1.100 15 I CA 1.098 62.378 61.300 -0.033 0.000 1.374 15 I CB -0.238 37.743 38.000 -0.032 0.000 1.057 15 I HN 0.107 nan 8.210 nan 0.000 0.413 16 I N 0.571 121.023 120.570 -0.197 0.000 2.546 16 I HA -0.197 3.972 4.170 -0.002 0.000 0.255 16 I C 1.992 178.133 176.117 0.041 0.000 1.163 16 I CA 1.319 62.550 61.300 -0.116 0.000 1.457 16 I CB -1.312 36.477 38.000 -0.352 0.000 1.092 16 I HN 0.213 nan 8.210 nan 0.000 0.434 17 D N 0.967 121.360 120.400 -0.012 0.000 2.144 17 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 17 D C 2.264 178.590 176.300 0.044 0.000 0.978 17 D CA 1.423 55.424 54.000 0.002 0.000 0.833 17 D CB -0.395 40.379 40.800 -0.044 0.000 0.961 17 D HN 0.346 nan 8.370 nan 0.000 0.470 18 G N -1.206 107.628 108.800 0.058 0.000 2.498 18 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.219 18 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.219 18 G C 1.295 176.270 174.900 0.125 0.000 1.119 18 G CA 0.157 45.313 45.100 0.094 0.000 0.766 18 G HN 0.221 nan 8.290 nan 0.000 0.552 19 F N 0.711 120.707 119.950 0.076 0.000 2.419 19 F HA 0.137 4.662 4.527 -0.003 0.000 0.283 19 F C 2.664 178.506 175.800 0.071 0.000 1.044 19 F CA 0.774 58.822 58.000 0.080 0.000 1.376 19 F CB 0.186 39.206 39.000 0.034 0.000 1.131 19 F HN 0.087 nan 8.300 nan 0.000 0.585 20 K N -0.261 120.307 120.400 0.280 0.000 2.211 20 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 20 K C 0.994 177.665 176.600 0.118 0.000 1.047 20 K CA 2.058 58.443 56.287 0.162 0.000 0.935 20 K CB -0.345 32.207 32.500 0.086 0.000 0.728 20 K HN 0.167 nan 8.250 nan 0.000 0.452 21 D N 0.504 120.966 120.400 0.103 0.000 2.289 21 D HA -0.017 4.622 4.640 -0.002 0.000 0.207 21 D C 1.693 178.039 176.300 0.078 0.000 0.966 21 D CA 1.256 55.294 54.000 0.064 0.000 0.868 21 D CB 0.372 41.188 40.800 0.027 0.000 0.943 21 D HN 0.575 nan 8.370 nan 0.000 0.514 22 C N -0.976 118.397 119.300 0.121 0.000 3.230 22 C HA 0.475 4.934 4.460 -0.002 0.000 0.300 22 C C 0.514 175.599 174.990 0.158 0.000 1.292 22 C CA -0.522 58.579 59.018 0.138 0.000 1.707 22 C CB -0.185 27.652 27.740 0.162 0.000 2.181 22 C HN -0.156 nan 8.230 nan 0.000 0.655 23 V N 0.798 120.822 119.914 0.182 0.000 2.888 23 V HA 0.392 4.511 4.120 -0.002 0.000 0.309 23 V C -0.119 176.068 176.094 0.155 0.000 1.114 23 V CA -0.125 62.280 62.300 0.175 0.000 0.940 23 V CB 1.683 33.641 31.823 0.225 0.000 1.021 23 V HN 0.274 nan 8.190 nan 0.000 0.426 24 Q N 1.512 121.379 119.800 0.112 0.000 2.390 24 Q HA 0.397 4.735 4.340 -0.002 0.000 0.216 24 Q C -0.284 175.762 176.000 0.077 0.000 0.916 24 Q CA 0.615 56.471 55.803 0.087 0.000 0.911 24 Q CB 0.680 29.459 28.738 0.068 0.000 1.035 24 Q HN 0.641 nan 8.270 nan 0.000 0.541 25 L N 1.157 122.424 121.223 0.074 0.000 2.305 25 L HA 0.551 4.889 4.340 -0.002 0.000 0.284 25 L C -0.794 176.109 176.870 0.055 0.000 1.013 25 L CA -0.721 54.158 54.840 0.065 0.000 0.819 25 L CB 2.004 44.098 42.059 0.059 0.000 1.227 25 L HN -0.177 nan 8.230 nan 0.000 0.417 26 V N 3.445 123.386 119.914 0.045 0.000 2.789 26 V HA 0.488 4.606 4.120 -0.002 0.000 0.311 26 V C -0.732 175.379 176.094 0.029 0.000 1.073 26 V CA -0.572 61.709 62.300 -0.033 0.000 0.921 26 V CB 2.519 34.190 31.823 -0.253 0.000 1.009 26 V HN 0.742 nan 8.190 nan 0.000 0.426 27 N N 4.669 123.356 118.700 -0.022 0.000 2.499 27 N HA 0.422 5.161 4.740 -0.002 0.000 0.281 27 N C -1.166 174.310 175.510 -0.056 0.000 1.098 27 N CA 0.196 53.276 53.050 0.050 0.000 0.979 27 N CB 1.179 39.688 38.487 0.037 0.000 1.121 27 N HN 0.551 nan 8.380 nan 0.000 0.466 28 F N 1.038 121.000 119.950 0.019 0.000 2.361 28 F HA 0.248 4.774 4.527 -0.002 0.000 0.364 28 F C 0.651 176.486 175.800 0.058 0.000 1.117 28 F CA -0.743 57.283 58.000 0.044 0.000 1.071 28 F CB 1.215 40.259 39.000 0.073 0.000 1.188 28 F HN 0.126 nan 8.300 nan 0.000 0.464 29 Q N 3.802 123.699 119.800 0.161 0.000 2.421 29 Q HA 0.351 4.689 4.340 -0.002 0.000 0.242 29 Q C -1.016 175.071 176.000 0.145 0.000 1.024 29 Q CA -0.567 55.312 55.803 0.127 0.000 0.891 29 Q CB 0.907 29.691 28.738 0.077 0.000 1.222 29 Q HN 0.590 nan 8.270 nan 0.000 0.483 30 C N 3.509 122.901 119.300 0.154 0.000 2.388 30 C HA 0.621 5.080 4.460 -0.002 0.000 0.362 30 C C 0.398 175.467 174.990 0.131 0.000 1.266 30 C CA -0.649 58.468 59.018 0.166 0.000 2.028 30 C CB -0.365 27.477 27.740 0.169 0.000 2.440 30 C HN 0.877 nan 8.230 nan 0.000 0.547 31 K N 1.103 121.594 120.400 0.151 0.000 2.152 31 K HA 0.431 4.750 4.320 -0.002 0.000 0.257 31 K C 0.245 176.939 176.600 0.157 0.000 0.961 31 K CA -0.712 55.641 56.287 0.110 0.000 0.816 31 K CB 0.963 33.508 32.500 0.076 0.000 1.501 31 K HN 0.431 nan 8.250 nan 0.000 0.417 32 E N 1.041 121.295 120.200 0.091 0.000 2.106 32 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 32 E C 0.725 177.410 176.600 0.142 0.000 0.984 32 E CA 1.822 58.282 56.400 0.100 0.000 0.806 32 E CB -0.171 29.541 29.700 0.020 0.000 0.750 32 E HN 0.602 nan 8.360 nan 0.000 0.458 33 D N -0.218 120.223 120.400 0.069 0.000 2.340 33 D HA 0.115 4.753 4.640 -0.002 0.000 0.220 33 D C 1.003 177.260 176.300 -0.071 0.000 1.039 33 D CA 0.768 54.775 54.000 0.011 0.000 0.866 33 D CB 0.561 41.367 40.800 0.009 0.000 0.913 33 D HN 0.205 nan 8.370 nan 0.000 0.523 34 G N -0.219 108.525 108.800 -0.094 0.000 2.265 34 G HA2 0.043 4.002 3.960 -0.002 0.000 0.246 34 G HA3 0.043 4.002 3.960 -0.002 0.000 0.246 34 G C -1.487 173.396 174.900 -0.028 0.000 1.299 34 G CA -0.505 44.423 45.100 -0.286 0.000 1.117 34 G HN 0.184 nan 8.290 nan 0.000 0.485 35 I N 1.552 122.144 120.570 0.036 0.000 2.433 35 I HA 0.640 4.808 4.170 -0.002 0.000 0.292 35 I C 0.355 176.521 176.117 0.081 0.000 1.001 35 I CA -1.004 60.380 61.300 0.142 0.000 1.119 35 I CB 1.804 39.987 38.000 0.305 0.000 1.289 35 I HN 0.773 nan 8.210 nan 0.000 0.438 36 I N 2.686 123.292 120.570 0.059 0.000 2.530 36 I HA 0.948 5.117 4.170 -0.002 0.000 0.297 36 I C -0.787 175.307 176.117 -0.038 0.000 1.011 36 I CA -0.469 60.834 61.300 0.006 0.000 1.107 36 I CB 2.073 40.070 38.000 -0.005 0.000 1.285 36 I HN 0.646 nan 8.210 nan 0.000 0.436 37 A N 5.649 128.403 122.820 -0.109 0.000 2.374 37 A HA 0.736 5.055 4.320 -0.002 0.000 0.305 37 A C -1.032 176.511 177.584 -0.069 0.000 1.053 37 A CA -0.557 51.303 52.037 -0.295 0.000 0.726 37 A CB 1.739 20.140 19.000 -0.999 0.000 1.229 37 A HN 0.831 nan 8.150 nan 0.000 0.431 38 Q N 0.407 120.165 119.800 -0.070 0.000 2.289 38 Q HA 0.688 5.027 4.340 -0.002 0.000 0.270 38 Q C -0.876 175.131 176.000 0.012 0.000 1.038 38 Q CA -0.663 55.144 55.803 0.006 0.000 0.812 38 Q CB 2.583 31.289 28.738 -0.054 0.000 1.300 38 Q HN 1.145 nan 8.270 nan 0.000 0.427 39 A N 1.468 124.333 122.820 0.075 0.000 2.556 39 A HA 0.829 5.148 4.320 -0.002 0.000 0.294 39 A C -1.006 176.618 177.584 0.067 0.000 1.091 39 A CA -0.590 51.495 52.037 0.080 0.000 0.704 39 A CB 1.541 20.639 19.000 0.163 0.000 1.300 39 A HN 0.388 nan 8.150 nan 0.000 0.406 40 V N 0.649 120.596 119.914 0.056 0.000 2.612 40 V HA 0.398 4.517 4.120 -0.002 0.000 0.301 40 V C 0.124 176.265 176.094 0.077 0.000 1.046 40 V CA -0.763 61.569 62.300 0.053 0.000 0.946 40 V CB 1.493 33.334 31.823 0.031 0.000 1.003 40 V HN 0.942 nan 8.190 nan 0.000 0.459 41 D N 1.754 122.202 120.400 0.080 0.000 2.423 41 D HA 0.008 4.646 4.640 -0.002 0.000 0.238 41 D C 1.090 177.436 176.300 0.076 0.000 1.142 41 D CA 0.247 54.304 54.000 0.094 0.000 0.884 41 D CB 0.729 41.586 40.800 0.096 0.000 1.199 41 D HN 0.643 nan 8.370 nan 0.000 0.438 42 D N 0.766 121.219 120.400 0.088 0.000 2.133 42 D HA -0.160 4.478 4.640 -0.002 0.000 0.192 42 D C 1.230 177.568 176.300 0.063 0.000 1.001 42 D CA 1.355 55.399 54.000 0.073 0.000 0.844 42 D CB -0.020 40.827 40.800 0.078 0.000 0.944 42 D HN 0.358 nan 8.370 nan 0.000 0.447 43 S N -0.065 115.680 115.700 0.074 0.000 2.650 43 S HA 0.112 4.580 4.470 -0.002 0.000 0.219 43 S C 0.752 175.370 174.600 0.031 0.000 0.960 43 S CA -0.191 58.050 58.200 0.068 0.000 0.925 43 S CB 0.351 63.623 63.200 0.120 0.000 0.775 43 S HN 0.233 nan 8.310 nan 0.000 0.525 44 R N -0.286 120.228 120.500 0.023 0.000 3.847 44 R HA -0.172 4.167 4.340 -0.002 0.000 0.304 44 R C 0.551 176.831 176.300 -0.033 0.000 1.203 44 R CA 0.694 56.797 56.100 0.005 0.000 0.835 44 R CB -2.251 28.057 30.300 0.013 0.000 1.253 44 R HN 0.396 nan 8.270 nan 0.000 0.516 45 V N -0.415 119.437 119.914 -0.104 0.000 2.599 45 V HA 0.035 4.154 4.120 -0.002 0.000 0.245 45 V C 1.235 177.205 176.094 -0.207 0.000 1.046 45 V CA 1.073 63.233 62.300 -0.233 0.000 1.065 45 V CB 0.057 31.536 31.823 -0.573 0.000 0.703 45 V HN 0.241 nan 8.190 nan 0.000 0.464 46 L N 1.682 122.811 121.223 -0.157 0.000 2.325 46 L HA 0.497 4.835 4.340 -0.002 0.000 0.281 46 L C -1.453 175.467 176.870 0.083 0.000 1.004 46 L CA -0.539 54.291 54.840 -0.017 0.000 0.823 46 L CB 1.743 43.818 42.059 0.026 0.000 1.236 46 L HN 0.195 nan 8.230 nan 0.000 0.415 47 L N 5.484 126.799 121.223 0.152 0.000 2.295 47 L HA 0.529 4.867 4.340 -0.002 0.000 0.285 47 L C -0.192 176.778 176.870 0.166 0.000 1.035 47 L CA -0.385 54.541 54.840 0.143 0.000 0.806 47 L CB 1.729 43.857 42.059 0.114 0.000 1.214 47 L HN 0.200 nan 8.230 nan 0.000 0.426 48 V N 1.138 121.071 119.914 0.032 0.000 2.547 48 V HA 0.743 4.862 4.120 -0.002 0.000 0.299 48 V C -0.034 175.994 176.094 -0.110 0.000 1.040 48 V CA -0.537 61.627 62.300 -0.227 0.000 0.913 48 V CB 1.688 33.205 31.823 -0.511 0.000 0.992 48 V HN 0.743 nan 8.190 nan 0.000 0.449 49 S N 3.538 119.150 115.700 -0.147 0.000 2.750 49 S HA 0.626 5.095 4.470 -0.002 0.000 0.276 49 S C -1.377 173.308 174.600 0.141 0.000 1.165 49 S CA -0.425 57.828 58.200 0.087 0.000 1.047 49 S CB 1.060 64.419 63.200 0.265 0.000 1.056 49 S HN 0.705 nan 8.310 nan 0.000 0.481 50 L N 4.259 125.564 121.223 0.137 0.000 2.317 50 L HA 0.711 5.050 4.340 -0.002 0.000 0.281 50 L C -0.500 176.302 176.870 -0.113 0.000 1.024 50 L CA 0.144 55.037 54.840 0.087 0.000 0.810 50 L CB 1.541 43.736 42.059 0.226 0.000 1.240 50 L HN 0.695 nan 8.230 nan 0.000 0.427 51 E N 5.647 125.549 120.200 -0.497 0.000 2.191 51 E HA 0.471 4.820 4.350 -0.002 0.000 0.263 51 E C -1.367 175.035 176.600 -0.330 0.000 0.881 51 E CA -0.393 55.679 56.400 -0.546 0.000 0.757 51 E CB 1.733 30.802 29.700 -1.053 0.000 1.147 51 E HN 0.554 nan 8.360 nan 0.000 0.414 52 I N 2.162 122.659 120.570 -0.121 0.000 2.382 52 I HA 0.395 4.564 4.170 -0.002 0.000 0.286 52 I C 0.677 176.756 176.117 -0.062 0.000 1.002 52 I CA -0.915 60.336 61.300 -0.081 0.000 1.135 52 I CB 1.604 39.600 38.000 -0.006 0.000 1.288 52 I HN 0.432 nan 8.210 nan 0.000 0.448 53 G N 3.892 112.636 108.800 -0.094 0.000 2.562 53 G HA2 0.371 4.330 3.960 -0.002 0.000 0.275 53 G HA3 0.371 4.330 3.960 -0.002 0.000 0.275 53 G C 1.009 175.893 174.900 -0.027 0.000 1.196 53 G CA -0.550 44.508 45.100 -0.071 0.000 0.908 53 G HN 0.432 nan 8.290 nan 0.000 0.524 54 V N 0.222 120.087 119.914 -0.082 0.000 2.313 54 V HA -0.218 3.901 4.120 -0.002 0.000 0.253 54 V C 2.752 178.911 176.094 0.107 0.000 1.070 54 V CA 2.495 64.770 62.300 -0.043 0.000 1.057 54 V CB -0.497 31.315 31.823 -0.018 0.000 0.653 54 V HN 0.738 nan 8.190 nan 0.000 0.450 55 E N 0.014 120.237 120.200 0.038 0.000 2.333 55 E HA -0.099 4.249 4.350 -0.002 0.000 0.198 55 E C 2.025 178.626 176.600 0.002 0.000 1.007 55 E CA 1.041 57.458 56.400 0.028 0.000 0.845 55 E CB -0.389 29.317 29.700 0.011 0.000 0.766 55 E HN 0.611 nan 8.360 nan 0.000 0.507 56 A N -0.690 122.092 122.820 -0.063 0.000 2.067 56 A HA 0.066 4.385 4.320 -0.002 0.000 0.217 56 A C 0.468 177.867 177.584 -0.309 0.000 1.156 56 A CA 0.294 52.205 52.037 -0.210 0.000 0.683 56 A CB -0.204 18.591 19.000 -0.342 0.000 0.808 56 A HN 0.153 nan 8.150 nan 0.000 0.455 57 F N -1.190 118.678 119.950 -0.136 0.000 2.403 57 F HA 0.359 4.884 4.527 -0.002 0.000 0.326 57 F C 1.549 177.300 175.800 -0.082 0.000 1.081 57 F CA -0.457 57.427 58.000 -0.194 0.000 1.041 57 F CB 0.962 39.808 39.000 -0.257 0.000 1.234 57 F HN 0.091 nan 8.300 nan 0.000 0.503 58 Q N 0.425 120.305 119.800 0.134 0.000 2.046 58 Q HA -0.092 4.246 4.340 -0.002 0.000 0.200 58 Q C -0.334 175.712 176.000 0.077 0.000 0.975 58 Q CA 1.416 57.272 55.803 0.089 0.000 0.836 58 Q CB 0.248 29.031 28.738 0.075 0.000 0.896 58 Q HN 0.751 nan 8.270 nan 0.000 0.428 59 E N -1.752 118.490 120.200 0.070 0.000 2.352 59 E HA 0.263 4.612 4.350 -0.002 0.000 0.280 59 E C -1.777 174.807 176.600 -0.027 0.000 0.930 59 E CA -0.875 55.540 56.400 0.025 0.000 0.765 59 E CB 1.155 30.847 29.700 -0.013 0.000 1.219 59 E HN 0.100 nan 8.360 nan 0.000 0.434 60 Y N 1.782 121.947 120.300 -0.224 0.000 2.470 60 Y HA 0.603 5.151 4.550 -0.002 0.000 0.341 60 Y C -1.589 174.141 175.900 -0.284 0.000 1.021 60 Y CA -0.750 57.099 58.100 -0.418 0.000 1.025 60 Y CB 2.311 40.385 38.460 -0.644 0.000 1.266 60 Y HN 0.780 nan 8.280 nan 0.000 0.448 61 R N 4.894 124.793 120.500 -1.003 0.000 2.510 61 R HA 0.671 5.010 4.340 -0.002 0.000 0.287 61 R C -2.396 173.432 176.300 -0.787 0.000 1.084 61 R CA -0.372 55.313 56.100 -0.692 0.000 0.934 61 R CB 1.214 31.296 30.300 -0.364 0.000 1.201 61 R HN 0.828 nan 8.270 nan 0.000 0.431 62 C N 5.352 124.299 119.300 -0.588 0.000 3.027 62 C HA 0.375 4.834 4.460 -0.002 0.000 0.350 62 C C 0.063 174.928 174.990 -0.209 0.000 1.042 62 C CA -0.599 58.197 59.018 -0.369 0.000 1.350 62 C CB 0.662 28.208 27.740 -0.323 0.000 1.809 62 C HN 0.983 nan 8.230 nan 0.000 0.513 63 D N 0.969 121.240 120.400 -0.215 0.000 2.183 63 D HA 0.094 4.733 4.640 -0.002 0.000 0.205 63 D C 0.517 176.532 176.300 -0.475 0.000 0.962 63 D CA 1.317 55.120 54.000 -0.328 0.000 0.849 63 D CB 0.142 40.722 40.800 -0.367 0.000 0.978 63 D HN 0.671 nan 8.370 nan 0.000 0.488 64 H N -0.006 119.037 119.070 -0.045 0.000 2.489 64 H HA 0.330 4.885 4.556 -0.002 0.000 0.343 64 H C -2.205 173.115 175.328 -0.014 0.000 1.086 64 H CA -2.014 54.020 56.048 -0.023 0.000 1.198 64 H CB 1.331 31.079 29.762 -0.023 0.000 1.490 64 H HN -0.183 nan 8.280 nan 0.000 0.504 65 P HA -0.074 nan 4.420 nan 0.000 0.260 65 P C -0.540 176.806 177.300 0.077 0.000 1.172 65 P CA 0.304 63.453 63.100 0.082 0.000 0.760 65 P CB 0.382 32.131 31.700 0.081 0.000 0.773 66 V N 0.805 120.760 119.914 0.068 0.000 2.789 66 V HA 0.609 4.728 4.120 -0.002 0.000 0.311 66 V C -0.190 175.951 176.094 0.078 0.000 1.073 66 V CA -0.630 61.707 62.300 0.060 0.000 0.921 66 V CB 2.122 33.969 31.823 0.040 0.000 1.009 66 V HN 0.311 nan 8.190 nan 0.000 0.426 67 T N 5.451 120.050 114.554 0.076 0.000 2.758 67 T HA 0.632 4.980 4.350 -0.002 0.000 0.285 67 T C -0.679 174.080 174.700 0.099 0.000 0.981 67 T CA -0.155 62.002 62.100 0.095 0.000 0.965 67 T CB 0.929 69.846 68.868 0.081 0.000 0.927 67 T HN 0.440 nan 8.240 nan 0.000 0.448 68 L N 4.090 125.399 121.223 0.143 0.000 2.297 68 L HA 0.460 4.799 4.340 -0.002 0.000 0.277 68 L C 0.896 177.876 176.870 0.183 0.000 1.040 68 L CA -0.449 54.469 54.840 0.130 0.000 0.867 68 L CB 0.615 42.736 42.059 0.104 0.000 1.244 68 L HN 0.775 nan 8.230 nan 0.000 0.433 69 G N 5.441 114.318 108.800 0.127 0.000 2.338 69 G HA2 0.580 4.539 3.960 -0.002 0.000 0.295 69 G HA3 0.580 4.539 3.960 -0.002 0.000 0.295 69 G C -0.194 174.774 174.900 0.113 0.000 1.132 69 G CA -0.421 44.756 45.100 0.128 0.000 0.922 69 G HN 0.512 nan 8.290 nan 0.000 0.427 70 M N 1.680 121.367 119.600 0.145 0.000 2.446 70 M HA 0.425 4.904 4.480 -0.002 0.000 0.294 70 M C -1.519 174.835 176.300 0.090 0.000 1.158 70 M CA -1.180 54.177 55.300 0.096 0.000 0.899 70 M CB 2.552 35.185 32.600 0.056 0.000 1.687 70 M HN 0.270 nan 8.290 nan 0.000 0.455 71 D N 2.604 123.041 120.400 0.061 0.000 2.358 71 D HA 0.224 4.863 4.640 -0.002 0.000 0.258 71 D C 0.542 176.869 176.300 0.044 0.000 1.223 71 D CA -0.041 53.990 54.000 0.053 0.000 0.886 71 D CB 0.946 41.771 40.800 0.043 0.000 1.120 71 D HN 0.790 nan 8.370 nan 0.000 0.482 72 L N 2.859 124.110 121.223 0.047 0.000 2.291 72 L HA -0.083 4.255 4.340 -0.002 0.000 0.214 72 L C 2.137 179.020 176.870 0.022 0.000 1.120 72 L CA 0.623 55.482 54.840 0.031 0.000 0.799 72 L CB -0.336 41.749 42.059 0.043 0.000 0.925 72 L HN 0.399 nan 8.230 nan 0.000 0.446 73 T N -1.116 113.454 114.554 0.028 0.000 2.770 73 T HA -0.123 4.225 4.350 -0.002 0.000 0.263 73 T C 2.200 176.907 174.700 0.010 0.000 1.039 73 T CA 1.517 63.628 62.100 0.018 0.000 1.142 73 T CB -0.100 68.781 68.868 0.021 0.000 0.868 73 T HN 0.213 nan 8.240 nan 0.000 0.435 74 S N 1.645 117.355 115.700 0.016 0.000 2.353 74 S HA -0.087 4.382 4.470 -0.002 0.000 0.222 74 S C 2.009 176.615 174.600 0.009 0.000 1.035 74 S CA 1.084 59.293 58.200 0.015 0.000 1.025 74 S CB -0.649 62.565 63.200 0.024 0.000 0.902 74 S HN 0.324 nan 8.310 nan 0.000 0.440 75 L N 1.592 122.822 121.223 0.012 0.000 2.043 75 L HA -0.075 4.264 4.340 -0.002 0.000 0.212 75 L C 2.314 179.184 176.870 -0.000 0.000 1.075 75 L CA 2.010 56.857 54.840 0.011 0.000 0.752 75 L CB -1.011 41.048 42.059 -0.001 0.000 0.891 75 L HN 0.252 nan 8.230 nan 0.000 0.432 76 S N -1.095 114.596 115.700 -0.017 0.000 2.383 76 S HA -0.190 4.278 4.470 -0.002 0.000 0.227 76 S C 2.051 176.629 174.600 -0.036 0.000 1.026 76 S CA 1.404 59.585 58.200 -0.030 0.000 0.981 76 S CB -0.183 63.001 63.200 -0.027 0.000 0.818 76 S HN 0.529 nan 8.310 nan 0.000 0.472 77 K N 0.314 120.693 120.400 -0.035 0.000 2.148 77 K HA 0.076 4.395 4.320 -0.002 0.000 0.204 77 K C 1.823 178.364 176.600 -0.099 0.000 1.050 77 K CA 1.236 57.490 56.287 -0.054 0.000 0.942 77 K CB -0.159 32.320 32.500 -0.035 0.000 0.724 77 K HN 0.389 nan 8.250 nan 0.000 0.446 78 I N 0.315 120.832 120.570 -0.088 0.000 2.286 78 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 78 I C 1.621 177.675 176.117 -0.104 0.000 1.104 78 I CA 0.679 61.876 61.300 -0.171 0.000 1.397 78 I CB -0.042 37.919 38.000 -0.065 0.000 1.072 78 I HN 0.065 nan 8.210 nan 0.000 0.417 79 L N 0.438 121.676 121.223 0.026 0.000 2.265 79 L HA -0.153 4.186 4.340 -0.002 0.000 0.215 79 L C 2.443 179.280 176.870 -0.056 0.000 1.117 79 L CA 1.496 56.405 54.840 0.115 0.000 0.782 79 L CB -1.125 40.990 42.059 0.094 0.000 0.914 79 L HN 0.152 nan 8.230 nan 0.000 0.441 80 R N -1.296 119.137 120.500 -0.111 0.000 2.096 80 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 80 R C 2.244 178.418 176.300 -0.209 0.000 1.127 80 R CA 1.590 57.610 56.100 -0.134 0.000 0.968 80 R CB -0.307 29.929 30.300 -0.106 0.000 0.861 80 R HN 0.399 nan 8.270 nan 0.000 0.440 81 C N -0.016 119.097 119.300 -0.311 0.000 2.466 81 C HA 0.149 4.608 4.460 -0.002 0.000 0.283 81 C C 1.348 175.980 174.990 -0.596 0.000 1.472 81 C CA -0.054 58.729 59.018 -0.391 0.000 1.765 81 C CB -1.330 26.117 27.740 -0.488 0.000 1.724 81 C HN 0.502 nan 8.230 nan 0.000 0.560 82 G N 0.175 108.473 108.800 -0.836 0.000 2.400 82 G HA2 0.292 4.250 3.960 -0.002 0.000 0.301 82 G HA3 0.292 4.250 3.960 -0.002 0.000 0.301 82 G C 0.125 174.798 174.900 -0.379 0.000 1.154 82 G CA -0.403 44.060 45.100 -1.062 0.000 0.852 82 G HN 0.437 nan 8.290 nan 0.000 0.511 83 N N 0.124 118.691 118.700 -0.222 0.000 2.521 83 N HA -0.047 4.691 4.740 -0.002 0.000 0.188 83 N C 1.341 176.827 175.510 -0.040 0.000 1.146 83 N CA 0.551 53.544 53.050 -0.095 0.000 0.893 83 N CB 0.023 38.479 38.487 -0.051 0.000 0.975 83 N HN 0.789 nan 8.380 nan 0.000 0.451 84 N N -2.505 116.183 118.700 -0.020 0.000 2.972 84 N HA -0.223 4.515 4.740 -0.002 0.000 0.225 84 N C 0.440 175.968 175.510 0.030 0.000 0.883 84 N CA 1.725 54.778 53.050 0.004 0.000 1.010 84 N CB -1.224 37.252 38.487 -0.019 0.000 1.052 84 N HN 0.144 nan 8.380 nan 0.000 0.598 85 T N -1.027 113.552 114.554 0.041 0.000 3.041 85 T HA 0.159 4.508 4.350 -0.002 0.000 0.276 85 T C -0.375 174.375 174.700 0.082 0.000 0.948 85 T CA -0.130 62.002 62.100 0.053 0.000 0.885 85 T CB 0.122 69.011 68.868 0.034 0.000 1.175 85 T HN 0.205 nan 8.240 nan 0.000 0.529 86 D N 1.847 122.313 120.400 0.109 0.000 2.352 86 D HA 0.149 4.788 4.640 -0.002 0.000 0.238 86 D C 0.320 176.731 176.300 0.186 0.000 1.286 86 D CA 0.599 54.696 54.000 0.161 0.000 0.923 86 D CB 0.557 41.506 40.800 0.249 0.000 1.146 86 D HN 0.013 nan 8.370 nan 0.000 0.471 87 T N 0.782 115.447 114.554 0.184 0.000 2.817 87 T HA 0.361 4.710 4.350 -0.002 0.000 0.293 87 T C -0.393 174.407 174.700 0.167 0.000 0.964 87 T CA -0.422 61.776 62.100 0.164 0.000 1.085 87 T CB 0.301 69.236 68.868 0.112 0.000 0.921 87 T HN 0.069 nan 8.240 nan 0.000 0.502 88 L N 4.925 126.244 121.223 0.160 0.000 2.305 88 L HA 0.561 4.900 4.340 -0.002 0.000 0.284 88 L C -0.326 176.575 176.870 0.052 0.000 1.013 88 L CA 0.018 54.871 54.840 0.022 0.000 0.819 88 L CB 1.522 43.610 42.059 0.048 0.000 1.227 88 L HN 0.556 nan 8.230 nan 0.000 0.417 89 T N 6.259 120.762 114.554 -0.085 0.000 2.786 89 T HA 0.540 4.889 4.350 -0.002 0.000 0.283 89 T C -0.278 174.343 174.700 -0.132 0.000 0.992 89 T CA -0.386 61.666 62.100 -0.080 0.000 0.954 89 T CB 0.881 69.703 68.868 -0.076 0.000 0.934 89 T HN 0.402 nan 8.240 nan 0.000 0.440 90 L N 4.388 125.530 121.223 -0.135 0.000 2.289 90 L HA 0.638 4.977 4.340 -0.002 0.000 0.285 90 L C -0.471 176.312 176.870 -0.146 0.000 1.049 90 L CA -0.781 53.967 54.840 -0.154 0.000 0.804 90 L CB 0.875 42.827 42.059 -0.178 0.000 1.195 90 L HN 0.528 nan 8.230 nan 0.000 0.428 91 I N 2.720 123.218 120.570 -0.119 0.000 2.533 91 I HA 0.722 4.890 4.170 -0.002 0.000 0.290 91 I C -0.446 175.621 176.117 -0.083 0.000 1.056 91 I CA -0.359 60.876 61.300 -0.108 0.000 1.057 91 I CB 2.148 40.093 38.000 -0.092 0.000 1.240 91 I HN 0.654 nan 8.210 nan 0.000 0.423 92 A N 4.226 126.997 122.820 -0.081 0.000 2.520 92 A HA 0.685 5.004 4.320 -0.002 0.000 0.298 92 A C -1.143 176.410 177.584 -0.051 0.000 1.051 92 A CA -0.732 51.272 52.037 -0.055 0.000 0.690 92 A CB 1.350 20.324 19.000 -0.044 0.000 1.281 92 A HN 0.732 nan 8.150 nan 0.000 0.402 93 D N 1.079 121.457 120.400 -0.037 0.000 2.447 93 D HA 0.039 4.678 4.640 -0.002 0.000 0.265 93 D C 0.997 177.283 176.300 -0.023 0.000 1.250 93 D CA -0.396 53.585 54.000 -0.032 0.000 1.046 93 D CB 0.276 41.060 40.800 -0.027 0.000 1.095 93 D HN 0.447 nan 8.370 nan 0.000 0.555 94 N N -0.757 117.930 118.700 -0.022 0.000 2.005 94 N HA -0.165 4.573 4.740 -0.002 0.000 0.199 94 N C 0.183 175.684 175.510 -0.015 0.000 1.054 94 N CA 2.342 55.380 53.050 -0.020 0.000 0.864 94 N CB -0.308 38.157 38.487 -0.037 0.000 1.063 94 N HN 0.726 nan 8.380 nan 0.000 0.428 95 T N 0.770 115.314 114.554 -0.017 0.000 2.874 95 T HA 0.541 4.890 4.350 -0.002 0.000 0.321 95 T C -2.795 171.902 174.700 -0.004 0.000 1.075 95 T CA -1.720 60.375 62.100 -0.008 0.000 0.966 95 T CB 1.696 70.558 68.868 -0.010 0.000 1.001 95 T HN 0.044 nan 8.240 nan 0.000 0.476 96 P HA 0.508 nan 4.420 nan 0.000 0.296 96 P C -0.175 177.130 177.300 0.007 0.000 1.306 96 P CA -0.504 62.597 63.100 0.001 0.000 0.818 96 P CB 1.363 33.063 31.700 0.001 0.000 0.969 97 D N -0.290 120.113 120.400 0.005 0.000 2.355 97 D HA 0.099 4.737 4.640 -0.002 0.000 0.206 97 D C 0.106 176.414 176.300 0.012 0.000 1.010 97 D CA 0.951 54.956 54.000 0.010 0.000 0.875 97 D CB 0.458 41.263 40.800 0.007 0.000 0.966 97 D HN 0.207 nan 8.370 nan 0.000 0.512 98 S N -0.519 115.185 115.700 0.007 0.000 2.588 98 S HA 0.546 5.014 4.470 -0.002 0.000 0.275 98 S C -0.996 173.603 174.600 -0.001 0.000 1.130 98 S CA -0.687 57.518 58.200 0.008 0.000 0.855 98 S CB 2.435 65.639 63.200 0.007 0.000 1.116 98 S HN 0.036 nan 8.310 nan 0.000 0.472 99 I N 1.946 122.515 120.570 -0.001 0.000 2.693 99 I HA 0.611 4.780 4.170 -0.002 0.000 0.303 99 I C -1.660 174.449 176.117 -0.012 0.000 1.025 99 I CA -1.188 60.101 61.300 -0.018 0.000 1.086 99 I CB 1.209 39.192 38.000 -0.029 0.000 1.268 99 I HN 0.605 nan 8.210 nan 0.000 0.440 100 I N 6.988 127.538 120.570 -0.033 0.000 2.436 100 I HA 0.326 4.494 4.170 -0.002 0.000 0.289 100 I C -1.308 174.771 176.117 -0.063 0.000 1.010 100 I CA -0.633 60.650 61.300 -0.029 0.000 1.098 100 I CB 1.838 39.816 38.000 -0.036 0.000 1.266 100 I HN 0.336 nan 8.210 nan 0.000 0.434 101 L N 7.404 128.597 121.223 -0.049 0.000 2.333 101 L HA 0.550 4.888 4.340 -0.002 0.000 0.280 101 L C -0.783 175.967 176.870 -0.200 0.000 1.004 101 L CA -0.357 54.385 54.840 -0.163 0.000 0.820 101 L CB 1.615 43.587 42.059 -0.145 0.000 1.247 101 L HN 0.410 nan 8.230 nan 0.000 0.416 102 L N 3.952 124.989 121.223 -0.311 0.000 2.377 102 L HA 0.611 4.950 4.340 -0.002 0.000 0.270 102 L C -1.282 175.450 176.870 -0.231 0.000 0.991 102 L CA 0.032 54.763 54.840 -0.182 0.000 0.851 102 L CB 0.522 42.527 42.059 -0.090 0.000 1.218 102 L HN 0.247 nan 8.230 nan 0.000 0.420 103 F N 3.268 123.286 119.950 0.113 0.000 2.404 103 F HA 0.560 5.087 4.527 -0.000 0.000 0.345 103 F C 0.486 176.329 175.800 0.072 0.000 1.110 103 F CA -0.248 57.813 58.000 0.102 0.000 1.130 103 F CB 1.192 40.270 39.000 0.130 0.000 1.129 103 F HN 0.457 nan 8.300 nan 0.000 0.500 104 E N 1.864 122.204 120.200 0.233 0.000 2.308 104 E HA 0.264 4.613 4.350 -0.002 0.000 0.275 104 E C -2.105 174.568 176.600 0.123 0.000 0.890 104 E CA -0.741 55.741 56.400 0.138 0.000 0.754 104 E CB 1.836 31.587 29.700 0.084 0.000 1.207 104 E HN 0.542 nan 8.360 nan 0.000 0.426 105 D N 2.818 123.273 120.400 0.091 0.000 2.421 105 D HA 0.136 4.775 4.640 -0.002 0.000 0.254 105 D C 0.714 177.044 176.300 0.051 0.000 1.238 105 D CA -0.312 53.730 54.000 0.070 0.000 0.919 105 D CB 1.446 42.284 40.800 0.063 0.000 1.152 105 D HN 0.488 nan 8.370 nan 0.000 0.552 106 T N 0.909 115.490 114.554 0.046 0.000 2.881 106 T HA -0.156 4.193 4.350 -0.002 0.000 0.270 106 T C 1.633 176.350 174.700 0.028 0.000 1.068 106 T CA 0.925 63.045 62.100 0.034 0.000 1.131 106 T CB 0.090 68.976 68.868 0.030 0.000 0.871 106 T HN 0.274 nan 8.240 nan 0.000 0.479 107 K N 0.962 121.380 120.400 0.030 0.000 1.985 107 K HA 0.008 4.326 4.320 -0.002 0.000 0.210 107 K C 2.393 179.006 176.600 0.022 0.000 1.047 107 K CA 1.087 57.389 56.287 0.025 0.000 0.932 107 K CB -0.036 32.479 32.500 0.025 0.000 0.716 107 K HN 0.146 nan 8.250 nan 0.000 0.439 108 K N 0.796 121.211 120.400 0.025 0.000 2.487 108 K HA -0.047 4.271 4.320 -0.002 0.000 0.192 108 K C -0.368 176.245 176.600 0.021 0.000 1.027 108 K CA 0.465 56.765 56.287 0.022 0.000 1.054 108 K CB 0.106 32.620 32.500 0.022 0.000 0.824 108 K HN 0.172 nan 8.250 nan 0.000 0.510 109 D N 1.004 121.418 120.400 0.024 0.000 2.837 109 D HA -0.180 4.458 4.640 -0.002 0.000 0.230 109 D C -0.461 175.853 176.300 0.025 0.000 1.152 109 D CA 0.906 54.919 54.000 0.022 0.000 0.736 109 D CB -0.921 39.889 40.800 0.016 0.000 1.084 109 D HN 0.247 nan 8.370 nan 0.000 0.429 110 R N -0.055 120.464 120.500 0.033 0.000 2.407 110 R HA 0.726 5.065 4.340 -0.002 0.000 0.303 110 R C 0.056 176.389 176.300 0.055 0.000 0.981 110 R CA -0.667 55.456 56.100 0.038 0.000 0.905 110 R CB 1.723 32.046 30.300 0.039 0.000 1.099 110 R HN 0.104 nan 8.270 nan 0.000 0.459 111 I N 1.345 121.946 120.570 0.053 0.000 2.619 111 I HA 0.636 4.805 4.170 -0.002 0.000 0.292 111 I C -1.470 174.688 176.117 0.067 0.000 1.100 111 I CA -0.238 61.100 61.300 0.064 0.000 1.043 111 I CB 2.029 40.049 38.000 0.033 0.000 1.239 111 I HN 0.761 nan 8.210 nan 0.000 0.420 112 A N 4.476 127.369 122.820 0.121 0.000 2.515 112 A HA 0.948 5.267 4.320 -0.002 0.000 0.298 112 A C -0.893 176.748 177.584 0.095 0.000 1.059 112 A CA -0.208 51.879 52.037 0.084 0.000 0.698 112 A CB 1.618 20.721 19.000 0.172 0.000 1.289 112 A HN 0.949 nan 8.150 nan 0.000 0.404 113 G N -0.104 108.619 108.800 -0.129 0.000 2.638 113 G HA2 0.643 4.602 3.960 -0.002 0.000 0.302 113 G HA3 0.643 4.602 3.960 -0.002 0.000 0.302 113 G C -1.749 172.955 174.900 -0.327 0.000 1.365 113 G CA -0.359 44.688 45.100 -0.088 0.000 0.987 113 G HN 0.532 nan 8.290 nan 0.000 0.495 114 Y N -0.117 120.222 120.300 0.065 0.000 2.576 114 Y HA 0.734 5.282 4.550 -0.003 0.000 0.346 114 Y C 0.311 176.227 175.900 0.027 0.000 1.018 114 Y CA -0.907 57.234 58.100 0.068 0.000 1.050 114 Y CB 2.899 41.433 38.460 0.123 0.000 1.280 114 Y HN 0.537 nan 8.280 nan 0.000 0.474 115 S N 1.977 117.787 115.700 0.183 0.000 2.519 115 S HA 0.661 5.130 4.470 -0.002 0.000 0.309 115 S C -1.896 172.760 174.600 0.093 0.000 1.100 115 S CA -0.480 57.777 58.200 0.095 0.000 1.059 115 S CB 0.580 63.812 63.200 0.052 0.000 1.008 115 S HN 0.525 nan 8.310 nan 0.000 0.478 116 L N 5.196 126.456 121.223 0.063 0.000 2.325 116 L HA 0.590 4.928 4.340 -0.002 0.000 0.281 116 L C -0.329 176.562 176.870 0.034 0.000 1.004 116 L CA -0.401 54.470 54.840 0.051 0.000 0.823 116 L CB 1.319 43.406 42.059 0.045 0.000 1.236 116 L HN 0.495 nan 8.230 nan 0.000 0.415 117 K N 5.432 125.853 120.400 0.035 0.000 2.402 117 K HA 0.222 4.540 4.320 -0.002 0.000 0.285 117 K C -0.548 176.070 176.600 0.030 0.000 1.054 117 K CA -0.019 56.286 56.287 0.029 0.000 1.001 117 K CB 0.098 32.616 32.500 0.030 0.000 0.946 117 K HN 0.694 nan 8.250 nan 0.000 0.473 118 L N 5.076 126.316 121.223 0.028 0.000 2.464 118 L HA 0.287 4.626 4.340 -0.002 0.000 0.264 118 L C 0.759 177.651 176.870 0.036 0.000 1.199 118 L CA -0.115 54.746 54.840 0.034 0.000 0.818 118 L CB 0.421 42.500 42.059 0.034 0.000 1.102 118 L HN 0.525 nan 8.230 nan 0.000 0.473 119 M N -0.514 119.113 119.600 0.044 0.000 2.658 119 M HA 0.438 4.917 4.480 -0.002 0.000 0.295 119 M C -1.172 175.156 176.300 0.046 0.000 1.248 119 M CA -0.831 54.494 55.300 0.041 0.000 0.843 119 M CB 2.165 34.789 32.600 0.041 0.000 1.749 119 M HN 0.313 nan 8.290 nan 0.000 0.464 120 D N 1.355 121.779 120.400 0.040 0.000 2.393 120 D HA 0.285 4.924 4.640 -0.002 0.000 0.232 120 D C 0.180 176.506 176.300 0.043 0.000 1.192 120 D CA -0.019 54.005 54.000 0.041 0.000 0.882 120 D CB 1.023 41.843 40.800 0.034 0.000 1.038 120 D HN 0.551 nan 8.370 nan 0.000 0.499 121 I N 2.113 122.712 120.570 0.049 0.000 2.400 121 I HA -0.126 4.043 4.170 -0.002 0.000 0.248 121 I C 0.730 176.875 176.117 0.046 0.000 1.109 121 I CA 0.400 61.730 61.300 0.049 0.000 1.425 121 I CB -0.028 38.004 38.000 0.053 0.000 1.094 121 I HN 0.388 nan 8.210 nan 0.000 0.425 122 D N 1.187 121.615 120.400 0.047 0.000 2.705 122 D HA -0.148 4.491 4.640 -0.002 0.000 0.240 122 D C 0.125 176.455 176.300 0.050 0.000 1.137 122 D CA 0.850 54.879 54.000 0.047 0.000 0.677 122 D CB -0.876 39.949 40.800 0.042 0.000 1.049 122 D HN 0.352 nan 8.370 nan 0.000 0.427 123 A N 0.260 123.111 122.820 0.051 0.000 2.257 123 A HA 0.441 4.759 4.320 -0.002 0.000 0.289 123 A C 0.350 177.972 177.584 0.063 0.000 1.095 123 A CA -0.429 51.638 52.037 0.049 0.000 0.836 123 A CB 0.670 19.691 19.000 0.036 0.000 1.111 123 A HN 0.058 nan 8.150 nan 0.000 0.497 124 D N 0.149 120.585 120.400 0.060 0.000 2.389 124 D HA 0.301 4.940 4.640 -0.002 0.000 0.247 124 D C -0.149 176.213 176.300 0.104 0.000 1.128 124 D CA 0.311 54.362 54.000 0.086 0.000 0.884 124 D CB 0.236 41.076 40.800 0.067 0.000 1.194 124 D HN 0.341 nan 8.370 nan 0.000 0.441 125 F N 1.967 121.922 119.950 0.008 0.000 2.602 125 F HA 0.079 4.605 4.527 -0.002 0.000 0.367 125 F C -0.422 175.375 175.800 -0.005 0.000 1.126 125 F CA -0.047 57.956 58.000 0.004 0.000 1.321 125 F CB 0.314 39.315 39.000 0.003 0.000 1.094 125 F HN 0.137 nan 8.300 nan 0.000 0.594 126 L N 6.687 127.468 121.223 -0.735 0.000 2.280 126 L HA 0.310 4.648 4.340 -0.002 0.000 0.287 126 L C -0.288 176.257 176.870 -0.543 0.000 1.023 126 L CA -0.299 54.266 54.840 -0.457 0.000 0.819 126 L CB 1.402 43.262 42.059 -0.331 0.000 1.212 126 L HN 0.490 nan 8.230 nan 0.000 0.420 127 K N 4.562 124.900 120.400 -0.103 0.000 2.231 127 K HA 0.460 4.778 4.320 -0.002 0.000 0.275 127 K C -0.814 175.734 176.600 -0.087 0.000 1.105 127 K CA -0.254 56.071 56.287 0.063 0.000 0.931 127 K CB 0.187 32.802 32.500 0.192 0.000 1.296 127 K HN 0.521 nan 8.250 nan 0.000 0.446 128 I N 6.122 126.609 120.570 -0.138 0.000 2.337 128 I HA 0.068 4.237 4.170 -0.002 0.000 0.285 128 I C 0.383 176.439 176.117 -0.102 0.000 1.041 128 I CA -0.504 60.659 61.300 -0.229 0.000 1.199 128 I CB 0.839 38.664 38.000 -0.292 0.000 1.370 128 I HN 0.566 nan 8.210 nan 0.000 0.470 129 E N 5.877 126.026 120.200 -0.085 0.000 2.283 129 E HA 0.360 4.709 4.350 -0.002 0.000 0.267 129 E C -0.741 175.863 176.600 0.006 0.000 1.045 129 E CA -0.736 55.650 56.400 -0.022 0.000 0.884 129 E CB 1.196 30.885 29.700 -0.017 0.000 1.106 129 E HN 0.402 nan 8.360 nan 0.000 0.408 130 E N 1.148 121.362 120.200 0.023 0.000 2.229 130 E HA 0.346 4.694 4.350 -0.002 0.000 0.283 130 E C -0.505 176.089 176.600 -0.009 0.000 1.030 130 E CA -0.196 56.230 56.400 0.043 0.000 0.836 130 E CB 0.951 30.679 29.700 0.046 0.000 1.068 130 E HN 0.308 nan 8.360 nan 0.000 0.401 131 L N 1.961 123.160 121.223 -0.040 0.000 2.279 131 L HA 0.428 4.767 4.340 -0.002 0.000 0.262 131 L C -0.120 176.590 176.870 -0.268 0.000 1.019 131 L CA -1.305 53.398 54.840 -0.229 0.000 0.823 131 L CB 1.437 43.220 42.059 -0.460 0.000 1.358 131 L HN 0.313 nan 8.230 nan 0.000 0.432 132 Q N 0.606 120.217 119.800 -0.315 0.000 2.282 132 Q HA 0.463 4.801 4.340 -0.002 0.000 0.260 132 Q C -1.579 174.201 176.000 -0.367 0.000 0.964 132 Q CA -0.338 55.338 55.803 -0.212 0.000 0.880 132 Q CB 2.172 30.849 28.738 -0.102 0.000 1.286 132 Q HN 0.344 nan 8.270 nan 0.000 0.445 133 Y N 0.444 120.727 120.300 -0.028 0.000 2.468 133 Y HA 0.164 4.713 4.550 -0.002 0.000 0.342 133 Y C 1.175 177.052 175.900 -0.038 0.000 1.021 133 Y CA -0.724 57.355 58.100 -0.035 0.000 1.079 133 Y CB 1.381 39.805 38.460 -0.060 0.000 1.226 133 Y HN 0.527 nan 8.280 nan 0.000 0.460 134 D N 0.505 120.977 120.400 0.119 0.000 2.117 134 D HA -0.072 4.566 4.640 -0.002 0.000 0.197 134 D C -0.130 176.192 176.300 0.036 0.000 0.987 134 D CA 1.433 55.465 54.000 0.053 0.000 0.829 134 D CB 0.207 41.027 40.800 0.034 0.000 0.961 134 D HN 0.332 nan 8.370 nan 0.000 0.460 135 S N -1.215 114.504 115.700 0.031 0.000 2.549 135 S HA 0.544 5.013 4.470 -0.002 0.000 0.280 135 S C -0.498 174.057 174.600 -0.076 0.000 1.109 135 S CA -0.748 57.437 58.200 -0.025 0.000 0.905 135 S CB 2.866 66.038 63.200 -0.046 0.000 1.081 135 S HN -0.117 nan 8.310 nan 0.000 0.477 136 T N 2.909 117.402 114.554 -0.101 0.000 2.886 136 T HA 0.732 5.081 4.350 -0.002 0.000 0.292 136 T C -0.974 173.632 174.700 -0.158 0.000 1.012 136 T CA -0.655 61.345 62.100 -0.168 0.000 0.982 136 T CB 0.815 69.598 68.868 -0.141 0.000 1.018 136 T HN 0.641 nan 8.240 nan 0.000 0.451 137 L N 0.051 121.151 121.223 -0.206 0.000 2.465 137 L HA 0.993 5.332 4.340 -0.002 0.000 0.257 137 L C -0.633 176.116 176.870 -0.201 0.000 0.988 137 L CA -1.005 53.734 54.840 -0.168 0.000 0.827 137 L CB 2.326 44.306 42.059 -0.133 0.000 1.397 137 L HN 0.652 nan 8.230 nan 0.000 0.410 138 S N 1.725 117.333 115.700 -0.155 0.000 2.570 138 S HA 0.961 5.430 4.470 -0.002 0.000 0.286 138 S C -0.710 173.829 174.600 -0.102 0.000 1.099 138 S CA -0.721 57.384 58.200 -0.158 0.000 0.913 138 S CB 2.025 65.139 63.200 -0.145 0.000 1.085 138 S HN 1.180 nan 8.310 nan 0.000 0.480 139 L N -3.333 117.841 121.223 -0.082 0.000 2.838 139 L HA 0.747 5.086 4.340 -0.002 0.000 0.266 139 L C -3.452 173.427 176.870 0.015 0.000 1.040 139 L CA -2.618 52.215 54.840 -0.011 0.000 0.906 139 L CB 0.986 43.080 42.059 0.058 0.000 1.501 139 L HN 0.310 nan 8.230 nan 0.000 0.407 140 P HA 0.057 nan 4.420 nan 0.000 0.262 140 P C 0.600 177.973 177.300 0.121 0.000 1.182 140 P CA 0.293 63.438 63.100 0.075 0.000 0.761 140 P CB 0.956 32.704 31.700 0.080 0.000 0.795 141 S N 1.588 117.378 115.700 0.149 0.000 2.419 141 S HA -0.169 4.300 4.470 -0.002 0.000 0.233 141 S C 1.764 176.504 174.600 0.234 0.000 1.016 141 S CA 1.442 59.796 58.200 0.256 0.000 0.974 141 S CB -1.091 62.331 63.200 0.371 0.000 0.786 141 S HN 0.526 nan 8.310 nan 0.000 0.492 142 S N 1.103 116.884 115.700 0.136 0.000 2.470 142 S HA 0.050 4.519 4.470 -0.002 0.000 0.225 142 S C 1.789 176.421 174.600 0.053 0.000 1.006 142 S CA 0.592 58.837 58.200 0.076 0.000 0.934 142 S CB -0.373 62.851 63.200 0.041 0.000 0.778 142 S HN 0.664 nan 8.310 nan 0.000 0.517 143 E N 0.154 120.404 120.200 0.083 0.000 2.072 143 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 143 E C 1.700 178.330 176.600 0.049 0.000 0.985 143 E CA 0.976 57.412 56.400 0.059 0.000 0.801 143 E CB -0.280 29.477 29.700 0.096 0.000 0.750 143 E HN 0.547 nan 8.360 nan 0.000 0.452 144 F N 1.319 121.247 119.950 -0.037 0.000 2.095 144 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 144 F C 2.414 178.159 175.800 -0.091 0.000 1.104 144 F CA 1.652 59.610 58.000 -0.070 0.000 1.232 144 F CB -0.630 38.377 39.000 0.013 0.000 0.987 144 F HN -0.035 nan 8.300 nan 0.000 0.475 145 S N 0.210 115.842 115.700 -0.113 0.000 2.359 145 S HA -0.271 4.198 4.470 -0.002 0.000 0.223 145 S C 1.970 176.419 174.600 -0.253 0.000 1.039 145 S CA 1.898 59.974 58.200 -0.207 0.000 1.042 145 S CB -0.361 62.789 63.200 -0.083 0.000 0.915 145 S HN 0.381 nan 8.310 nan 0.000 0.439 146 K N 0.461 120.755 120.400 -0.176 0.000 2.097 146 K HA 0.035 4.354 4.320 -0.002 0.000 0.205 146 K C 1.978 178.451 176.600 -0.212 0.000 1.050 146 K CA 1.107 57.299 56.287 -0.157 0.000 0.938 146 K CB -0.274 32.165 32.500 -0.101 0.000 0.718 146 K HN 0.329 nan 8.250 nan 0.000 0.442 147 I N 0.310 120.701 120.570 -0.298 0.000 2.202 147 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 147 I C 2.127 177.999 176.117 -0.408 0.000 1.091 147 I CA 1.021 62.091 61.300 -0.385 0.000 1.368 147 I CB -0.200 37.426 38.000 -0.623 0.000 1.058 147 I HN -0.071 nan 8.210 nan 0.000 0.410 148 V N 0.575 120.166 119.914 -0.539 0.000 2.307 148 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 148 V C 2.559 178.483 176.094 -0.283 0.000 1.045 148 V CA 1.782 63.802 62.300 -0.466 0.000 1.024 148 V CB -0.706 30.718 31.823 -0.665 0.000 0.651 148 V HN 0.325 nan 8.190 nan 0.000 0.449 149 R N -0.083 120.266 120.500 -0.252 0.000 2.105 149 R HA -0.194 4.145 4.340 -0.002 0.000 0.239 149 R C 2.169 178.388 176.300 -0.135 0.000 1.135 149 R CA 1.909 57.907 56.100 -0.171 0.000 0.967 149 R CB -0.405 29.808 30.300 -0.147 0.000 0.861 149 R HN 0.566 nan 8.270 nan 0.000 0.442 150 D N 0.378 120.695 120.400 -0.139 0.000 2.085 150 D HA -0.087 4.551 4.640 -0.002 0.000 0.199 150 D C 1.756 178.005 176.300 -0.085 0.000 0.981 150 D CA 1.107 55.046 54.000 -0.102 0.000 0.834 150 D CB -0.025 40.716 40.800 -0.099 0.000 0.992 150 D HN 0.103 nan 8.370 nan 0.000 0.457 151 L N 0.157 121.322 121.223 -0.095 0.000 2.265 151 L HA -0.070 4.269 4.340 -0.002 0.000 0.215 151 L C 2.420 179.263 176.870 -0.046 0.000 1.117 151 L CA 0.549 55.357 54.840 -0.055 0.000 0.782 151 L CB -0.304 41.734 42.059 -0.036 0.000 0.914 151 L HN -0.014 nan 8.230 nan 0.000 0.441 152 S N -0.495 115.161 115.700 -0.073 0.000 2.453 152 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 152 S C 1.880 176.448 174.600 -0.053 0.000 1.005 152 S CA 0.866 59.027 58.200 -0.066 0.000 0.949 152 S CB -0.047 63.095 63.200 -0.096 0.000 0.774 152 S HN 0.508 nan 8.310 nan 0.000 0.510 153 Q N 0.245 120.014 119.800 -0.052 0.000 2.291 153 Q HA 0.046 4.384 4.340 -0.002 0.000 0.205 153 Q C 1.527 177.509 176.000 -0.030 0.000 0.970 153 Q CA 0.836 56.613 55.803 -0.043 0.000 0.876 153 Q CB -0.175 28.538 28.738 -0.043 0.000 0.935 153 Q HN 0.504 nan 8.270 nan 0.000 0.455 154 L N -1.213 119.996 121.223 -0.024 0.000 2.556 154 L HA 0.202 4.541 4.340 -0.002 0.000 0.226 154 L C 0.679 177.545 176.870 -0.006 0.000 1.089 154 L CA -0.150 54.683 54.840 -0.013 0.000 0.864 154 L CB 0.868 42.923 42.059 -0.007 0.000 1.067 154 L HN -0.120 nan 8.230 nan 0.000 0.477 155 S N -1.469 114.227 115.700 -0.006 0.000 2.542 155 S HA 0.179 4.648 4.470 -0.002 0.000 0.276 155 S C -0.419 174.181 174.600 0.000 0.000 1.148 155 S CA -0.668 57.534 58.200 0.003 0.000 0.886 155 S CB 1.278 64.488 63.200 0.017 0.000 1.109 155 S HN 0.057 nan 8.310 nan 0.000 0.458 156 D N 1.687 122.088 120.400 0.001 0.000 2.350 156 D HA 0.099 4.738 4.640 -0.002 0.000 0.216 156 D C 0.067 176.385 176.300 0.029 0.000 0.968 156 D CA 0.907 54.906 54.000 -0.001 0.000 0.894 156 D CB 0.258 41.055 40.800 -0.004 0.000 0.909 156 D HN 0.341 nan 8.370 nan 0.000 0.520 157 S N -0.105 115.623 115.700 0.046 0.000 2.513 157 S HA 0.551 5.019 4.470 -0.002 0.000 0.299 157 S C 0.016 174.675 174.600 0.098 0.000 1.087 157 S CA -0.663 57.586 58.200 0.081 0.000 1.012 157 S CB 2.297 65.536 63.200 0.065 0.000 1.044 157 S HN -0.018 nan 8.310 nan 0.000 0.485 158 I N 2.906 123.571 120.570 0.159 0.000 2.436 158 I HA 0.367 4.535 4.170 -0.002 0.000 0.289 158 I C -0.533 175.726 176.117 0.237 0.000 1.010 158 I CA -0.767 60.652 61.300 0.199 0.000 1.098 158 I CB 1.778 39.917 38.000 0.232 0.000 1.266 158 I HN 0.446 nan 8.210 nan 0.000 0.434 159 N N 7.425 126.230 118.700 0.175 0.000 2.438 159 N HA 0.495 5.234 4.740 -0.002 0.000 0.282 159 N C -1.119 174.466 175.510 0.124 0.000 1.037 159 N CA -0.238 52.883 53.050 0.119 0.000 0.942 159 N CB 1.095 39.617 38.487 0.057 0.000 1.136 159 N HN 0.456 nan 8.380 nan 0.000 0.481 160 I N 3.651 124.280 120.570 0.099 0.000 2.362 160 I HA 0.339 4.508 4.170 -0.002 0.000 0.289 160 I C -0.273 175.792 176.117 -0.086 0.000 0.994 160 I CA -0.470 60.800 61.300 -0.050 0.000 1.158 160 I CB 1.257 39.303 38.000 0.077 0.000 1.315 160 I HN 0.328 nan 8.210 nan 0.000 0.451 161 M N 7.032 126.538 119.600 -0.156 0.000 2.326 161 M HA 0.568 5.046 4.480 -0.002 0.000 0.306 161 M C -0.912 175.313 176.300 -0.125 0.000 1.054 161 M CA -0.398 54.841 55.300 -0.102 0.000 0.922 161 M CB 2.979 35.541 32.600 -0.064 0.000 1.632 161 M HN 0.376 nan 8.290 nan 0.000 0.436 162 I N 2.406 122.924 120.570 -0.087 0.000 2.406 162 I HA 0.567 4.736 4.170 -0.002 0.000 0.290 162 I C -0.010 176.080 176.117 -0.046 0.000 0.999 162 I CA -0.394 60.860 61.300 -0.075 0.000 1.124 162 I CB 2.053 40.008 38.000 -0.076 0.000 1.289 162 I HN 0.754 nan 8.210 nan 0.000 0.441 163 T N 1.051 115.584 114.554 -0.036 0.000 2.716 163 T HA 0.404 4.753 4.350 -0.002 0.000 0.286 163 T C 0.803 175.494 174.700 -0.016 0.000 1.052 163 T CA -0.904 61.183 62.100 -0.022 0.000 1.024 163 T CB 1.883 70.741 68.868 -0.017 0.000 1.349 163 T HN 0.446 nan 8.240 nan 0.000 0.525 164 K N 0.218 120.613 120.400 -0.009 0.000 2.089 164 K HA -0.101 4.218 4.320 -0.002 0.000 0.210 164 K C 0.813 177.413 176.600 -0.000 0.000 1.048 164 K CA 1.593 57.877 56.287 -0.005 0.000 0.926 164 K CB -0.005 32.493 32.500 -0.002 0.000 0.714 164 K HN 0.537 nan 8.250 nan 0.000 0.448 165 E N 0.293 120.496 120.200 0.006 0.000 3.105 165 E HA 0.131 4.479 4.350 -0.002 0.000 0.198 165 E C -0.993 175.621 176.600 0.022 0.000 0.976 165 E CA 0.092 56.502 56.400 0.016 0.000 1.219 165 E CB 1.554 31.268 29.700 0.023 0.000 1.081 165 E HN 0.033 nan 8.360 nan 0.000 0.464 166 T N 0.997 115.557 114.554 0.009 0.000 2.879 166 T HA 0.561 4.909 4.350 -0.002 0.000 0.290 166 T C 0.076 174.767 174.700 -0.015 0.000 0.993 166 T CA -0.393 61.713 62.100 0.010 0.000 0.975 166 T CB 1.396 70.268 68.868 0.006 0.000 0.981 166 T HN -0.010 nan 8.240 nan 0.000 0.439 167 I N 2.969 123.538 120.570 -0.001 0.000 2.354 167 I HA 0.462 4.631 4.170 -0.002 0.000 0.286 167 I C 0.075 176.133 176.117 -0.099 0.000 1.007 167 I CA -0.583 60.670 61.300 -0.078 0.000 1.167 167 I CB 1.278 39.267 38.000 -0.018 0.000 1.320 167 I HN 0.280 nan 8.210 nan 0.000 0.458 168 K N 6.584 126.842 120.400 -0.237 0.000 2.323 168 K HA 0.628 4.947 4.320 -0.002 0.000 0.259 168 K C -1.602 174.819 176.600 -0.298 0.000 0.947 168 K CA -0.503 55.706 56.287 -0.130 0.000 0.819 168 K CB 1.143 33.617 32.500 -0.043 0.000 1.109 168 K HN 0.298 nan 8.250 nan 0.000 0.429 169 F N 2.825 122.820 119.950 0.075 0.000 2.495 169 F HA 0.525 5.051 4.527 -0.002 0.000 0.327 169 F C -0.387 175.447 175.800 0.057 0.000 1.103 169 F CA -0.907 57.144 58.000 0.084 0.000 0.949 169 F CB 1.964 41.016 39.000 0.088 0.000 1.142 169 F HN 0.019 nan 8.300 nan 0.000 0.457 170 V N 1.788 121.837 119.914 0.225 0.000 2.808 170 V HA 0.872 4.991 4.120 -0.002 0.000 0.308 170 V C -0.944 175.219 176.094 0.115 0.000 1.099 170 V CA -1.019 61.361 62.300 0.134 0.000 0.920 170 V CB 1.852 33.725 31.823 0.083 0.000 1.014 170 V HN 0.949 nan 8.190 nan 0.000 0.425 171 A N 2.498 125.366 122.820 0.080 0.000 2.381 171 A HA 0.823 5.142 4.320 -0.002 0.000 0.299 171 A C -1.440 176.167 177.584 0.038 0.000 1.049 171 A CA -0.407 51.665 52.037 0.058 0.000 0.715 171 A CB 1.560 20.586 19.000 0.044 0.000 1.222 171 A HN 0.841 nan 8.150 nan 0.000 0.428 172 D N 1.586 122.005 120.400 0.031 0.000 2.542 172 D HA 0.597 5.236 4.640 -0.002 0.000 0.252 172 D C 0.390 176.699 176.300 0.015 0.000 1.222 172 D CA 0.583 54.596 54.000 0.021 0.000 0.895 172 D CB 1.307 42.119 40.800 0.021 0.000 1.207 172 D HN 0.738 nan 8.370 nan 0.000 0.558 173 G N 1.613 110.419 108.800 0.009 0.000 3.257 173 G HA2 0.176 4.135 3.960 -0.002 0.000 0.205 173 G HA3 0.176 4.135 3.960 -0.002 0.000 0.205 173 G C 0.265 175.167 174.900 0.003 0.000 1.234 173 G CA -0.346 44.758 45.100 0.005 0.000 0.918 173 G HN 0.371 nan 8.290 nan 0.000 0.602 174 D N -0.326 120.074 120.400 0.000 0.000 2.249 174 D HA -0.026 4.613 4.640 -0.002 0.000 0.205 174 D C 2.418 178.716 176.300 -0.002 0.000 0.962 174 D CA 0.893 54.893 54.000 -0.001 0.000 0.860 174 D CB 0.330 41.129 40.800 -0.002 0.000 0.955 174 D HN 0.426 nan 8.370 nan 0.000 0.505 175 I N -2.851 117.717 120.570 -0.004 0.000 3.265 175 I HA 0.371 4.539 4.170 -0.002 0.000 0.282 175 I C 1.038 177.152 176.117 -0.005 0.000 1.207 175 I CA 0.194 61.491 61.300 -0.006 0.000 1.449 175 I CB 0.544 38.539 38.000 -0.009 0.000 1.121 175 I HN -0.112 nan 8.210 nan 0.000 0.442 176 G N 0.019 108.817 108.800 -0.003 0.000 2.342 176 G HA2 0.472 4.431 3.960 -0.002 0.000 0.297 176 G HA3 0.472 4.431 3.960 -0.002 0.000 0.297 176 G C -1.626 173.275 174.900 0.002 0.000 1.313 176 G CA -0.095 45.004 45.100 -0.002 0.000 0.830 176 G HN 0.081 nan 8.290 nan 0.000 0.506 177 S N -1.500 114.202 115.700 0.003 0.000 2.584 177 S HA 0.729 5.197 4.470 -0.002 0.000 0.280 177 S C -0.282 174.325 174.600 0.012 0.000 1.162 177 S CA 0.293 58.499 58.200 0.010 0.000 0.951 177 S CB 1.067 64.272 63.200 0.010 0.000 1.108 177 S HN 1.956 nan 8.310 nan 0.000 0.464 178 G N 1.269 110.082 108.800 0.021 0.000 2.563 178 G HA2 0.714 4.672 3.960 -0.002 0.000 0.302 178 G HA3 0.714 4.672 3.960 -0.002 0.000 0.302 178 G C -1.360 173.567 174.900 0.045 0.000 1.301 178 G CA -0.568 44.546 45.100 0.024 0.000 0.965 178 G HN 0.813 nan 8.290 nan 0.000 0.480 179 S N -0.136 115.593 115.700 0.049 0.000 2.668 179 S HA 0.604 5.072 4.470 -0.002 0.000 0.277 179 S C -1.204 173.446 174.600 0.083 0.000 1.170 179 S CA -0.474 57.770 58.200 0.074 0.000 0.994 179 S CB 1.428 64.661 63.200 0.055 0.000 1.051 179 S HN 0.751 nan 8.310 nan 0.000 0.484 180 V N 6.150 126.150 119.914 0.143 0.000 2.588 180 V HA 0.614 4.733 4.120 -0.002 0.000 0.304 180 V C -0.664 175.573 176.094 0.238 0.000 1.042 180 V CA -0.577 61.816 62.300 0.154 0.000 0.877 180 V CB 1.659 33.544 31.823 0.104 0.000 0.996 180 V HN 0.863 nan 8.190 nan 0.000 0.425 181 I N 6.207 126.873 120.570 0.161 0.000 2.418 181 I HA 0.558 4.727 4.170 -0.002 0.000 0.287 181 I C -0.328 175.875 176.117 0.143 0.000 1.008 181 I CA -0.391 60.998 61.300 0.148 0.000 1.104 181 I CB 1.546 39.596 38.000 0.084 0.000 1.264 181 I HN 0.590 nan 8.210 nan 0.000 0.438 182 I N 2.906 123.588 120.570 0.187 0.000 2.603 182 I HA 0.628 4.796 4.170 -0.002 0.000 0.300 182 I C -0.920 175.281 176.117 0.140 0.000 1.017 182 I CA -0.838 60.561 61.300 0.166 0.000 1.098 182 I CB 1.951 40.086 38.000 0.225 0.000 1.279 182 I HN 0.394 nan 8.210 nan 0.000 0.437 183 K N 3.969 124.450 120.400 0.135 0.000 2.259 183 K HA 0.543 4.861 4.320 -0.002 0.000 0.252 183 K C -2.683 174.034 176.600 0.196 0.000 0.936 183 K CA -1.705 54.656 56.287 0.123 0.000 0.810 183 K CB 2.134 34.685 32.500 0.086 0.000 1.143 183 K HN 0.374 nan 8.250 nan 0.000 0.427 184 P HA 0.038 nan 4.420 nan 0.000 0.266 184 P C -0.996 176.448 177.300 0.238 0.000 1.195 184 P CA 0.130 63.316 63.100 0.143 0.000 0.768 184 P CB 0.141 31.876 31.700 0.057 0.000 0.838 185 F N 0.377 120.336 119.950 0.015 0.000 2.665 185 F HA 0.584 5.110 4.527 -0.002 0.000 0.308 185 F C -1.834 173.976 175.800 0.016 0.000 1.112 185 F CA -1.367 56.643 58.000 0.016 0.000 0.972 185 F CB 0.825 39.837 39.000 0.021 0.000 1.295 185 F HN -0.035 nan 8.300 nan 0.000 0.440 186 V N 2.424 122.310 119.914 -0.048 0.000 2.407 186 V HA 0.302 4.420 4.120 -0.002 0.000 0.278 186 V C -0.952 175.152 176.094 0.016 0.000 1.037 186 V CA -0.185 62.043 62.300 -0.120 0.000 0.900 186 V CB 1.278 33.087 31.823 -0.023 0.000 0.983 186 V HN 0.752 nan 8.190 nan 0.000 0.459 187 D N 4.955 125.310 120.400 -0.075 0.000 2.441 187 D HA 0.237 4.876 4.640 -0.002 0.000 0.231 187 D C 0.807 177.140 176.300 0.056 0.000 1.073 187 D CA -0.456 53.615 54.000 0.118 0.000 0.850 187 D CB 1.245 42.156 40.800 0.185 0.000 1.062 187 D HN 0.424 nan 8.370 nan 0.000 0.524 188 M N 3.165 122.803 119.600 0.063 0.000 2.352 188 M HA -0.224 4.255 4.480 -0.002 0.000 0.260 188 M C 1.501 177.791 176.300 -0.016 0.000 1.068 188 M CA 1.959 57.272 55.300 0.020 0.000 1.082 188 M CB -0.292 32.325 32.600 0.028 0.000 1.262 188 M HN 0.620 nan 8.290 nan 0.000 0.444 189 E N -1.364 118.813 120.200 -0.038 0.000 2.208 189 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 189 E C -0.228 176.181 176.600 -0.318 0.000 0.988 189 E CA 0.827 57.115 56.400 -0.187 0.000 0.828 189 E CB 0.091 29.656 29.700 -0.225 0.000 0.763 189 E HN 0.695 nan 8.360 nan 0.000 0.478 190 H N -0.286 118.803 119.070 0.032 0.000 2.488 190 H HA 0.175 4.730 4.556 -0.002 0.000 0.237 190 H C -2.036 173.292 175.328 0.001 0.000 1.395 190 H CA -1.730 54.333 56.048 0.026 0.000 1.491 190 H CB 1.520 31.311 29.762 0.047 0.000 1.567 190 H HN 0.140 nan 8.280 nan 0.000 0.508 191 P HA -0.161 nan 4.420 nan 0.000 0.225 191 P C 0.632 177.920 177.300 -0.019 0.000 1.148 191 P CA 0.949 64.046 63.100 -0.006 0.000 0.779 191 P CB 0.450 32.140 31.700 -0.016 0.000 0.780 192 E N -0.745 119.474 120.200 0.032 0.000 2.338 192 E HA -0.068 4.281 4.350 -0.002 0.000 0.197 192 E C 1.475 178.075 176.600 -0.001 0.000 1.007 192 E CA 1.131 57.540 56.400 0.015 0.000 0.849 192 E CB -1.219 28.504 29.700 0.038 0.000 0.774 192 E HN 0.225 nan 8.360 nan 0.000 0.506 193 T N -0.030 114.529 114.554 0.008 0.000 3.057 193 T HA 0.088 4.437 4.350 -0.002 0.000 0.254 193 T C 0.742 175.366 174.700 -0.127 0.000 1.094 193 T CA -0.068 62.053 62.100 0.034 0.000 1.088 193 T CB 0.111 69.067 68.868 0.147 0.000 0.934 193 T HN 0.021 nan 8.240 nan 0.000 0.497 194 S N 1.407 116.903 115.700 -0.339 0.000 2.563 194 S HA 0.252 4.721 4.470 -0.002 0.000 0.284 194 S C 0.148 174.485 174.600 -0.438 0.000 1.331 194 S CA -0.144 57.629 58.200 -0.712 0.000 1.047 194 S CB 0.270 63.187 63.200 -0.470 0.000 0.859 194 S HN 0.298 nan 8.310 nan 0.000 0.514 195 I N 2.911 123.179 120.570 -0.503 0.000 2.321 195 I HA 0.301 4.470 4.170 -0.002 0.000 0.291 195 I C 0.123 176.152 176.117 -0.147 0.000 0.998 195 I CA -0.329 60.881 61.300 -0.151 0.000 1.227 195 I CB 0.907 38.961 38.000 0.091 0.000 1.368 195 I HN 0.367 nan 8.210 nan 0.000 0.466 196 K N 6.472 126.806 120.400 -0.110 0.000 2.207 196 K HA 0.687 5.006 4.320 -0.002 0.000 0.255 196 K C -1.290 175.269 176.600 -0.069 0.000 0.941 196 K CA -0.947 55.285 56.287 -0.091 0.000 0.825 196 K CB 2.780 35.219 32.500 -0.100 0.000 1.119 196 K HN 0.273 nan 8.250 nan 0.000 0.430 197 L N 1.172 122.364 121.223 -0.052 0.000 2.410 197 L HA 0.379 4.717 4.340 -0.002 0.000 0.270 197 L C -1.185 175.656 176.870 -0.048 0.000 0.983 197 L CA -0.156 54.654 54.840 -0.050 0.000 0.822 197 L CB 1.967 44.008 42.059 -0.029 0.000 1.285 197 L HN 0.692 nan 8.230 nan 0.000 0.409 198 E N 5.586 125.753 120.200 -0.055 0.000 2.182 198 E HA 0.344 4.693 4.350 -0.002 0.000 0.258 198 E C -1.563 175.015 176.600 -0.036 0.000 0.879 198 E CA -0.462 55.913 56.400 -0.042 0.000 0.754 198 E CB 1.424 31.098 29.700 -0.043 0.000 1.162 198 E HN 0.761 nan 8.360 nan 0.000 0.419 199 M N 5.144 124.729 119.600 -0.026 0.000 2.125 199 M HA 0.247 4.725 4.480 -0.002 0.000 0.321 199 M C -0.703 175.590 176.300 -0.013 0.000 0.983 199 M CA -0.436 54.851 55.300 -0.021 0.000 0.934 199 M CB 1.002 33.589 32.600 -0.021 0.000 1.542 199 M HN 0.446 nan 8.290 nan 0.000 0.424 200 D N 2.350 122.745 120.400 -0.007 0.000 2.277 200 D HA 0.059 4.697 4.640 -0.002 0.000 0.209 200 D C -0.144 176.153 176.300 -0.005 0.000 0.970 200 D CA 1.031 55.028 54.000 -0.005 0.000 0.874 200 D CB 0.477 41.277 40.800 -0.000 0.000 0.982 200 D HN 0.451 nan 8.370 nan 0.000 0.504 201 Q N -0.453 119.344 119.800 -0.005 0.000 2.315 201 Q HA 0.374 4.713 4.340 -0.002 0.000 0.273 201 Q C -2.722 173.272 176.000 -0.009 0.000 1.053 201 Q CA -2.045 53.754 55.803 -0.006 0.000 0.817 201 Q CB 2.705 31.441 28.738 -0.004 0.000 1.326 201 Q HN -0.198 nan 8.270 nan 0.000 0.423 202 P HA 0.068 nan 4.420 nan 0.000 0.266 202 P C -1.037 176.253 177.300 -0.015 0.000 1.193 202 P CA -0.101 62.989 63.100 -0.016 0.000 0.770 202 P CB 0.459 32.150 31.700 -0.016 0.000 0.836 203 V N -1.531 118.371 119.914 -0.021 0.000 3.040 203 V HA 0.816 4.935 4.120 -0.002 0.000 0.312 203 V C -1.058 175.019 176.094 -0.028 0.000 1.115 203 V CA -0.791 61.498 62.300 -0.017 0.000 0.998 203 V CB 2.658 34.479 31.823 -0.003 0.000 1.042 203 V HN 0.423 nan 8.190 nan 0.000 0.433 204 D N 2.107 122.488 120.400 -0.031 0.000 2.354 204 D HA 0.552 5.191 4.640 -0.002 0.000 0.230 204 D C -1.423 174.837 176.300 -0.066 0.000 1.361 204 D CA -0.025 53.950 54.000 -0.041 0.000 0.992 204 D CB 1.103 41.881 40.800 -0.036 0.000 1.409 204 D HN 0.764 nan 8.370 nan 0.000 0.573 205 L N 1.610 122.782 121.223 -0.087 0.000 2.409 205 L HA 0.607 4.945 4.340 -0.002 0.000 0.262 205 L C -0.142 176.542 176.870 -0.310 0.000 0.992 205 L CA -0.774 53.927 54.840 -0.232 0.000 0.817 205 L CB 2.610 44.488 42.059 -0.301 0.000 1.350 205 L HN 0.141 nan 8.230 nan 0.000 0.411 206 T N 1.074 115.364 114.554 -0.440 0.000 2.856 206 T HA 0.755 5.103 4.350 -0.002 0.000 0.283 206 T C -1.011 173.414 174.700 -0.458 0.000 1.008 206 T CA -0.392 61.543 62.100 -0.275 0.000 0.997 206 T CB 1.350 70.152 68.868 -0.110 0.000 0.992 206 T HN 0.138 nan 8.240 nan 0.000 0.454 207 F N 0.300 120.322 119.950 0.120 0.000 2.599 207 F HA 0.607 5.132 4.527 -0.002 0.000 0.311 207 F C 0.800 176.684 175.800 0.140 0.000 1.076 207 F CA -1.132 56.956 58.000 0.145 0.000 0.937 207 F CB 1.613 40.721 39.000 0.179 0.000 1.282 207 F HN 0.705 nan 8.300 nan 0.000 0.460 208 G N 0.655 109.695 108.800 0.399 0.000 2.354 208 G HA2 0.414 4.373 3.960 -0.002 0.000 0.266 208 G HA3 0.414 4.373 3.960 -0.002 0.000 0.266 208 G C 0.715 175.720 174.900 0.174 0.000 1.242 208 G CA 0.107 45.368 45.100 0.267 0.000 0.923 208 G HN 0.986 nan 8.290 nan 0.000 0.476 209 A N 3.206 126.068 122.820 0.070 0.000 1.948 209 A HA -0.156 4.162 4.320 -0.002 0.000 0.220 209 A C 2.322 179.850 177.584 -0.092 0.000 1.177 209 A CA 2.087 54.122 52.037 -0.003 0.000 0.636 209 A CB -0.308 18.679 19.000 -0.023 0.000 0.815 209 A HN 0.817 nan 8.150 nan 0.000 0.449 210 K N -1.756 118.535 120.400 -0.182 0.000 2.103 210 K HA -0.211 4.107 4.320 -0.002 0.000 0.207 210 K C 1.727 178.136 176.600 -0.318 0.000 1.048 210 K CA 1.864 57.968 56.287 -0.305 0.000 0.930 210 K CB -0.630 31.612 32.500 -0.430 0.000 0.716 210 K HN 0.441 nan 8.250 nan 0.000 0.444 211 Y N 1.590 121.856 120.300 -0.057 0.000 2.263 211 Y HA 0.010 4.559 4.550 -0.002 0.000 0.292 211 Y C 2.229 177.993 175.900 -0.225 0.000 1.130 211 Y CA 0.671 58.710 58.100 -0.101 0.000 1.179 211 Y CB -0.409 38.027 38.460 -0.039 0.000 0.998 211 Y HN -0.080 nan 8.280 nan 0.000 0.532 212 L N -0.821 120.350 121.223 -0.086 0.000 2.093 212 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 212 L C 2.186 178.909 176.870 -0.245 0.000 1.085 212 L CA 0.987 55.684 54.840 -0.238 0.000 0.755 212 L CB -0.715 41.243 42.059 -0.169 0.000 0.904 212 L HN 0.228 nan 8.230 nan 0.000 0.435 213 L N -0.343 120.764 121.223 -0.194 0.000 2.187 213 L HA -0.248 4.091 4.340 -0.002 0.000 0.213 213 L C 2.090 178.847 176.870 -0.189 0.000 1.100 213 L CA 0.992 55.719 54.840 -0.187 0.000 0.765 213 L CB -0.474 41.491 42.059 -0.156 0.000 0.904 213 L HN 0.312 nan 8.230 nan 0.000 0.437 214 D N -0.110 120.173 120.400 -0.195 0.000 2.120 214 D HA -0.076 4.562 4.640 -0.002 0.000 0.202 214 D C 2.291 178.366 176.300 -0.374 0.000 0.972 214 D CA 1.066 54.950 54.000 -0.193 0.000 0.837 214 D CB 0.002 40.746 40.800 -0.093 0.000 0.989 214 D HN 0.245 nan 8.370 nan 0.000 0.469 215 I N 1.696 121.898 120.570 -0.613 0.000 2.264 215 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 215 I C 2.340 178.188 176.117 -0.449 0.000 1.111 215 I CA 0.787 61.442 61.300 -1.075 0.000 1.382 215 I CB -0.317 37.088 38.000 -0.991 0.000 1.060 215 I HN 0.060 nan 8.210 nan 0.000 0.418 216 I N -1.398 119.047 120.570 -0.209 0.000 3.241 216 I HA -0.154 4.015 4.170 -0.002 0.000 0.280 216 I C 1.829 177.862 176.117 -0.140 0.000 1.320 216 I CA 1.207 62.491 61.300 -0.026 0.000 1.413 216 I CB -0.420 37.510 38.000 -0.116 0.000 1.060 216 I HN 0.077 nan 8.210 nan 0.000 0.500 217 K N 1.542 121.814 120.400 -0.212 0.000 2.418 217 K HA 0.142 4.461 4.320 -0.002 0.000 0.195 217 K C 1.977 178.421 176.600 -0.260 0.000 1.035 217 K CA 0.705 56.881 56.287 -0.186 0.000 1.003 217 K CB -0.022 32.405 32.500 -0.122 0.000 0.793 217 K HN 0.541 nan 8.250 nan 0.000 0.494 218 G N 0.086 108.617 108.800 -0.450 0.000 2.776 218 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.209 218 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.209 218 G C 1.152 175.265 174.900 -1.312 0.000 1.145 218 G CA 0.192 44.759 45.100 -0.887 0.000 0.791 218 G HN 0.129 nan 8.290 nan 0.000 0.530 219 S N 1.068 116.317 115.700 -0.751 0.000 2.402 219 S HA -0.133 4.335 4.470 -0.002 0.000 0.229 219 S C 2.666 177.159 174.600 -0.178 0.000 1.021 219 S CA 1.338 59.340 58.200 -0.330 0.000 0.974 219 S CB -0.142 63.028 63.200 -0.049 0.000 0.800 219 S HN 0.635 nan 8.310 nan 0.000 0.484 220 S N 1.544 117.134 115.700 -0.182 0.000 2.507 220 S HA 0.114 4.582 4.470 -0.002 0.000 0.235 220 S C 1.518 176.075 174.600 -0.072 0.000 0.988 220 S CA 0.475 58.618 58.200 -0.095 0.000 0.944 220 S CB -0.511 62.637 63.200 -0.087 0.000 0.762 220 S HN 0.417 nan 8.310 nan 0.000 0.526 221 L N 0.633 121.789 121.223 -0.111 0.000 2.418 221 L HA 0.290 4.629 4.340 -0.002 0.000 0.218 221 L C 1.065 177.968 176.870 0.056 0.000 1.125 221 L CA 0.278 55.100 54.840 -0.031 0.000 0.835 221 L CB 0.078 42.113 42.059 -0.040 0.000 0.953 221 L HN 0.326 nan 8.230 nan 0.000 0.454 222 S N -1.585 114.174 115.700 0.099 0.000 2.543 222 S HA 0.188 4.657 4.470 -0.002 0.000 0.273 222 S C -0.115 174.580 174.600 0.159 0.000 1.152 222 S CA -0.741 57.557 58.200 0.164 0.000 0.910 222 S CB 1.265 64.636 63.200 0.285 0.000 1.105 222 S HN 0.036 nan 8.310 nan 0.000 0.465 223 D N 2.197 122.660 120.400 0.106 0.000 2.218 223 D HA 0.023 4.661 4.640 -0.002 0.000 0.204 223 D C 0.595 176.954 176.300 0.098 0.000 0.976 223 D CA 1.308 55.359 54.000 0.085 0.000 0.853 223 D CB 0.157 40.990 40.800 0.054 0.000 0.939 223 D HN 0.422 nan 8.370 nan 0.000 0.481 224 R N -0.585 119.977 120.500 0.103 0.000 2.854 224 R HA 0.622 4.960 4.340 -0.002 0.000 0.271 224 R C -1.138 175.177 176.300 0.025 0.000 0.994 224 R CA -0.767 55.363 56.100 0.050 0.000 0.945 224 R CB 3.273 33.572 30.300 -0.001 0.000 1.194 224 R HN -0.159 nan 8.270 nan 0.000 0.476 225 V N 0.424 120.271 119.914 -0.112 0.000 2.789 225 V HA 0.791 4.910 4.120 -0.002 0.000 0.311 225 V C -0.788 175.076 176.094 -0.384 0.000 1.073 225 V CA -0.413 61.657 62.300 -0.383 0.000 0.921 225 V CB 2.071 33.595 31.823 -0.497 0.000 1.009 225 V HN 0.865 nan 8.190 nan 0.000 0.426 226 G N 5.884 114.411 108.800 -0.455 0.000 2.416 226 G HA2 0.691 4.650 3.960 -0.002 0.000 0.324 226 G HA3 0.691 4.650 3.960 -0.002 0.000 0.324 226 G C -1.084 173.479 174.900 -0.561 0.000 1.194 226 G CA -0.571 44.278 45.100 -0.418 0.000 0.922 226 G HN 0.756 nan 8.290 nan 0.000 0.467 227 I N 1.839 122.062 120.570 -0.580 0.000 2.406 227 I HA 0.431 4.600 4.170 -0.002 0.000 0.290 227 I C -0.031 175.695 176.117 -0.652 0.000 0.999 227 I CA -0.723 60.102 61.300 -0.791 0.000 1.124 227 I CB 2.081 39.587 38.000 -0.823 0.000 1.289 227 I HN 0.267 nan 8.210 nan 0.000 0.441 228 R N 6.781 126.818 120.500 -0.772 0.000 2.437 228 R HA 0.759 5.098 4.340 -0.002 0.000 0.310 228 R C -1.280 174.671 176.300 -0.582 0.000 0.955 228 R CA -0.718 54.925 56.100 -0.761 0.000 0.851 228 R CB 1.992 31.518 30.300 -1.291 0.000 1.161 228 R HN 0.504 nan 8.270 nan 0.000 0.446 229 L N 1.506 122.590 121.223 -0.231 0.000 2.354 229 L HA 0.638 4.977 4.340 -0.002 0.000 0.269 229 L C -0.220 176.762 176.870 0.186 0.000 1.005 229 L CA -0.747 54.095 54.840 0.002 0.000 0.819 229 L CB 2.237 44.282 42.059 -0.022 0.000 1.311 229 L HN 0.743 nan 8.230 nan 0.000 0.423 230 S N -1.279 114.548 115.700 0.211 0.000 2.541 230 S HA 0.290 4.758 4.470 -0.002 0.000 0.271 230 S C 0.399 175.047 174.600 0.080 0.000 1.133 230 S CA -0.065 58.219 58.200 0.140 0.000 0.876 230 S CB 1.742 65.012 63.200 0.117 0.000 1.105 230 S HN 0.683 nan 8.310 nan 0.000 0.470 231 S N 1.118 116.839 115.700 0.035 0.000 2.383 231 S HA -0.087 4.381 4.470 -0.002 0.000 0.227 231 S C 1.164 175.769 174.600 0.008 0.000 1.026 231 S CA 0.945 59.152 58.200 0.011 0.000 0.981 231 S CB -0.563 62.635 63.200 -0.002 0.000 0.818 231 S HN 0.724 nan 8.310 nan 0.000 0.472 232 E N 2.189 122.393 120.200 0.005 0.000 2.075 232 E HA 0.386 4.735 4.350 -0.002 0.000 0.190 232 E C 1.127 177.736 176.600 0.016 0.000 0.969 232 E CA 0.864 57.264 56.400 -0.001 0.000 0.815 232 E CB -0.625 29.064 29.700 -0.019 0.000 0.776 232 E HN 0.653 nan 8.360 nan 0.000 0.457 233 A N 2.159 124.996 122.820 0.029 0.000 2.256 233 A HA 0.520 4.839 4.320 -0.002 0.000 0.318 233 A C -2.352 175.324 177.584 0.154 0.000 1.103 233 A CA -1.459 50.617 52.037 0.064 0.000 0.860 233 A CB -0.086 18.921 19.000 0.012 0.000 1.182 233 A HN -0.118 nan 8.150 nan 0.000 0.501 234 P HA 0.273 nan 4.420 nan 0.000 0.268 234 P C -0.272 177.249 177.300 0.369 0.000 1.208 234 P CA 0.329 63.605 63.100 0.294 0.000 0.777 234 P CB 0.457 32.341 31.700 0.307 0.000 0.875 235 A N 2.774 125.825 122.820 0.384 0.000 2.332 235 A HA 0.460 4.779 4.320 -0.002 0.000 0.258 235 A C -0.470 177.146 177.584 0.055 0.000 1.087 235 A CA -0.347 51.813 52.037 0.206 0.000 0.802 235 A CB -0.112 19.026 19.000 0.230 0.000 1.042 235 A HN 0.647 nan 8.150 nan 0.000 0.489 236 L N 1.572 122.583 121.223 -0.353 0.000 2.349 236 L HA 0.702 5.040 4.340 -0.002 0.000 0.278 236 L C -1.882 174.582 176.870 -0.678 0.000 0.996 236 L CA -0.597 53.923 54.840 -0.533 0.000 0.825 236 L CB 1.044 42.685 42.059 -0.697 0.000 1.243 236 L HN 0.652 nan 8.230 nan 0.000 0.412 237 F N 3.385 123.067 119.950 -0.447 0.000 2.458 237 F HA 0.538 5.064 4.527 -0.002 0.000 0.336 237 F C 0.086 175.641 175.800 -0.409 0.000 1.114 237 F CA -0.441 57.303 58.000 -0.426 0.000 0.987 237 F CB 1.798 40.611 39.000 -0.312 0.000 1.130 237 F HN 0.433 nan 8.300 nan 0.000 0.458 238 Q N 3.137 122.670 119.800 -0.445 0.000 2.305 238 Q HA 0.567 4.906 4.340 -0.002 0.000 0.271 238 Q C -2.047 173.641 176.000 -0.519 0.000 1.046 238 Q CA -0.607 54.965 55.803 -0.384 0.000 0.798 238 Q CB 1.621 30.126 28.738 -0.387 0.000 1.286 238 Q HN 0.575 nan 8.270 nan 0.000 0.435 239 F N 2.247 122.231 119.950 0.056 0.000 2.402 239 F HA 0.335 4.861 4.527 -0.001 0.000 0.355 239 F C -0.119 175.738 175.800 0.095 0.000 1.123 239 F CA -0.880 57.163 58.000 0.072 0.000 1.021 239 F CB 1.327 40.393 39.000 0.110 0.000 1.160 239 F HN 0.396 nan 8.300 nan 0.000 0.451 240 D N 4.116 124.635 120.400 0.198 0.000 2.351 240 D HA 0.341 4.980 4.640 -0.002 0.000 0.251 240 D C 0.043 176.443 176.300 0.167 0.000 1.137 240 D CA 0.154 54.260 54.000 0.176 0.000 0.879 240 D CB 1.163 42.023 40.800 0.100 0.000 1.181 240 D HN 0.336 nan 8.370 nan 0.000 0.448 241 L N 1.230 122.542 121.223 0.149 0.000 2.400 241 L HA 0.321 4.660 4.340 -0.002 0.000 0.264 241 L C 1.067 177.974 176.870 0.060 0.000 1.061 241 L CA -0.934 53.960 54.840 0.090 0.000 0.799 241 L CB 0.711 42.804 42.059 0.058 0.000 1.240 241 L HN 0.088 nan 8.230 nan 0.000 0.461 242 K N 0.731 121.154 120.400 0.039 0.000 2.402 242 K HA -0.012 4.307 4.320 -0.002 0.000 0.279 242 K C 0.222 176.822 176.600 0.001 0.000 1.082 242 K CA 0.404 56.704 56.287 0.022 0.000 1.080 242 K CB 0.125 32.636 32.500 0.017 0.000 0.899 242 K HN 0.692 nan 8.250 nan 0.000 0.469 243 S N 1.216 116.920 115.700 0.007 0.000 3.581 243 S HA -0.208 4.261 4.470 -0.002 0.000 0.354 243 S C 0.139 174.709 174.600 -0.049 0.000 1.059 243 S CA 0.813 59.005 58.200 -0.012 0.000 1.060 243 S CB -1.074 62.112 63.200 -0.022 0.000 0.908 243 S HN 1.085 nan 8.310 nan 0.000 0.475 244 G N -0.501 108.277 108.800 -0.037 0.000 2.450 244 G HA2 0.665 4.623 3.960 -0.002 0.000 0.273 244 G HA3 0.665 4.623 3.960 -0.002 0.000 0.273 244 G C -1.349 173.547 174.900 -0.007 0.000 1.221 244 G CA -0.040 44.969 45.100 -0.151 0.000 0.900 244 G HN 0.971 nan 8.290 nan 0.000 0.483 245 F N -2.006 117.969 119.950 0.043 0.000 2.741 245 F HA 0.862 5.388 4.527 -0.002 0.000 0.313 245 F C -1.853 173.973 175.800 0.043 0.000 1.153 245 F CA -1.617 56.410 58.000 0.045 0.000 0.931 245 F CB 1.619 40.627 39.000 0.014 0.000 1.335 245 F HN 0.720 nan 8.300 nan 0.000 0.460 246 L N 1.882 123.373 121.223 0.447 0.000 2.376 246 L HA 0.608 4.947 4.340 -0.002 0.000 0.275 246 L C -1.266 175.689 176.870 0.141 0.000 0.987 246 L CA -0.089 54.897 54.840 0.242 0.000 0.828 246 L CB 2.028 44.146 42.059 0.098 0.000 1.249 246 L HN 0.777 nan 8.230 nan 0.000 0.409 247 Q N 3.835 123.595 119.800 -0.065 0.000 2.306 247 Q HA 0.607 4.946 4.340 -0.002 0.000 0.265 247 Q C -1.696 174.012 176.000 -0.487 0.000 1.022 247 Q CA -0.525 55.123 55.803 -0.257 0.000 0.853 247 Q CB 2.511 31.057 28.738 -0.320 0.000 1.327 247 Q HN 0.573 nan 8.270 nan 0.000 0.449 248 F N 1.241 121.099 119.950 -0.154 0.000 2.529 248 F HA 0.475 5.000 4.527 -0.002 0.000 0.320 248 F C -0.769 174.929 175.800 -0.171 0.000 1.118 248 F CA -0.672 57.283 58.000 -0.074 0.000 0.915 248 F CB 1.070 40.041 39.000 -0.049 0.000 1.161 248 F HN 0.383 nan 8.300 nan 0.000 0.445 249 F N 4.021 124.089 119.950 0.198 0.000 2.415 249 F HA 0.619 5.145 4.527 -0.002 0.000 0.348 249 F C -0.539 175.358 175.800 0.163 0.000 1.119 249 F CA -0.855 57.246 58.000 0.169 0.000 1.069 249 F CB 1.596 40.653 39.000 0.096 0.000 1.124 249 F HN 0.205 nan 8.300 nan 0.000 0.472 250 L N 3.493 124.921 121.223 0.343 0.000 2.409 250 L HA 0.799 5.137 4.340 -0.002 0.000 0.272 250 L C -0.562 176.529 176.870 0.367 0.000 0.980 250 L CA -0.759 54.233 54.840 0.252 0.000 0.826 250 L CB 1.446 43.574 42.059 0.115 0.000 1.268 250 L HN 0.649 nan 8.230 nan 0.000 0.407 251 A N 6.627 129.596 122.820 0.248 0.000 2.454 251 A HA 0.666 4.985 4.320 -0.002 0.000 0.260 251 A C -2.382 175.349 177.584 0.245 0.000 1.106 251 A CA -0.966 51.200 52.037 0.216 0.000 0.780 251 A CB -0.671 18.382 19.000 0.089 0.000 1.044 251 A HN 0.578 nan 8.150 nan 0.000 0.498 252 P HA 0.229 nan 4.420 nan 0.000 0.275 252 P C -0.185 177.053 177.300 -0.103 0.000 1.228 252 P CA -0.353 62.611 63.100 -0.227 0.000 0.786 252 P CB 0.638 32.107 31.700 -0.385 0.000 0.927 253 K N 0.000 120.337 120.400 -0.105 0.000 2.780 253 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 253 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 253 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543