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 3gyb_1_A DATA FIRST_RESID 62 DATA SEQUENCE RTQLIAVLID DYSNPWFIDL IQSLSDVLTP KGYRLSVIDS LTSQAGTDPI DATA SEQUENCE TSALSXRPDG IIIAQDIXXX XXXXXLPPFV IAGTRITQAS THDSVANDDF DATA SEQUENCE RGAEIATKHL IDLGHTHIAH LRVGSGAGLR RFESFEATXR AHGLEPLSND DATA SEQUENCE YLGPAVEHAG YTETLALLKE HPEVTAIFSS NDITAIGALG AARELGLRVP DATA SEQUENCE EDLSIIGYDN TPLAQTRLIN LTTIDDNSIG VGYNAALLLL SXLDPEAPHP DATA SEQUENCE EIXHTLQPSL IERGTCAPR 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 62 R HA 0.000 nan 4.340 nan 0.000 0.208 62 R C 0.000 176.313 176.300 0.021 0.000 0.893 62 R CA 0.000 56.117 56.100 0.029 0.000 0.921 62 R CB 0.000 30.322 30.300 0.037 0.000 0.687 63 T N -2.553 112.024 114.554 0.038 0.000 3.001 63 T HA 0.126 4.476 4.350 -0.000 0.000 0.251 63 T C 0.569 175.289 174.700 0.034 0.000 1.040 63 T CA 0.437 62.556 62.100 0.032 0.000 0.985 63 T CB -0.108 68.784 68.868 0.040 0.000 1.011 63 T HN 0.691 nan 8.240 nan 0.000 0.509 64 Q N 0.193 120.028 119.800 0.057 0.000 2.460 64 Q HA -0.118 4.222 4.340 -0.000 0.000 0.248 64 Q C -0.678 175.446 176.000 0.207 0.000 0.847 64 Q CA 0.415 56.244 55.803 0.043 0.000 1.214 64 Q CB -1.967 26.695 28.738 -0.127 0.000 1.523 64 Q HN 0.593 nan 8.270 nan 0.000 0.602 65 L N 1.156 122.484 121.223 0.176 0.000 2.309 65 L HA 0.502 4.842 4.340 -0.000 0.000 0.282 65 L C 0.046 176.992 176.870 0.126 0.000 1.036 65 L CA -0.817 54.106 54.840 0.138 0.000 0.806 65 L CB 1.119 43.224 42.059 0.077 0.000 1.220 65 L HN 0.013 nan 8.230 nan 0.000 0.429 66 I N 2.892 123.513 120.570 0.086 0.000 2.418 66 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 66 I C 0.232 176.358 176.117 0.016 0.000 1.008 66 I CA -0.486 60.824 61.300 0.018 0.000 1.104 66 I CB 1.691 39.660 38.000 -0.051 0.000 1.264 66 I HN 0.562 nan 8.210 nan 0.000 0.438 67 A N 6.841 129.666 122.820 0.010 0.000 2.328 67 A HA 0.679 4.999 4.320 -0.000 0.000 0.284 67 A C -0.379 177.200 177.584 -0.009 0.000 1.160 67 A CA -0.376 51.663 52.037 0.003 0.000 0.818 67 A CB 0.748 19.748 19.000 0.001 0.000 1.087 67 A HN 0.445 nan 8.150 nan 0.000 0.504 68 V N 3.977 123.879 119.914 -0.021 0.000 2.378 68 V HA 0.317 4.437 4.120 -0.000 0.000 0.288 68 V C -0.796 175.253 176.094 -0.076 0.000 1.016 68 V CA -0.381 61.895 62.300 -0.039 0.000 0.840 68 V CB 1.067 32.865 31.823 -0.041 0.000 0.994 68 V HN 0.716 nan 8.190 nan 0.000 0.431 69 L N 6.922 128.105 121.223 -0.068 0.000 2.272 69 L HA 0.651 4.991 4.340 -0.000 0.000 0.289 69 L C -0.094 176.703 176.870 -0.121 0.000 1.032 69 L CA 0.214 54.997 54.840 -0.095 0.000 0.810 69 L CB 1.185 43.208 42.059 -0.061 0.000 1.205 69 L HN 0.667 nan 8.230 nan 0.000 0.422 70 I N -2.126 118.303 120.570 -0.235 0.000 3.108 70 I HA 0.603 4.773 4.170 -0.000 0.000 0.312 70 I C -0.084 175.899 176.117 -0.222 0.000 1.095 70 I CA -0.723 60.420 61.300 -0.263 0.000 1.000 70 I CB 2.102 39.673 38.000 -0.716 0.000 1.229 70 I HN 0.308 nan 8.210 nan 0.000 0.454 71 D N 0.530 120.871 120.400 -0.098 0.000 2.202 71 D HA 0.030 4.670 4.640 -0.000 0.000 0.214 71 D C -0.254 175.980 176.300 -0.110 0.000 0.967 71 D CA 1.710 55.666 54.000 -0.074 0.000 0.871 71 D CB 0.342 41.142 40.800 0.001 0.000 1.020 71 D HN 0.626 nan 8.370 nan 0.000 0.474 72 D N -1.460 118.889 120.400 -0.085 0.000 2.970 72 D HA 0.051 4.691 4.640 -0.000 0.000 0.230 72 D C -0.113 176.211 176.300 0.039 0.000 1.276 72 D CA -0.607 53.379 54.000 -0.024 0.000 0.910 72 D CB 0.689 41.537 40.800 0.080 0.000 1.590 72 D HN -0.203 nan 8.370 nan 0.000 0.551 73 Y N 1.514 121.883 120.300 0.115 0.000 2.403 73 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 73 Y C 2.354 178.417 175.900 0.272 0.000 1.143 73 Y CA 0.960 59.202 58.100 0.237 0.000 1.257 73 Y CB 0.041 38.584 38.460 0.139 0.000 0.984 73 Y HN 0.327 nan 8.280 nan 0.000 0.550 74 S N -0.398 115.493 115.700 0.317 0.000 2.515 74 S HA -0.093 4.376 4.470 -0.000 0.000 0.231 74 S C 0.718 175.449 174.600 0.218 0.000 0.987 74 S CA 0.443 58.776 58.200 0.223 0.000 0.936 74 S CB -0.332 62.962 63.200 0.157 0.000 0.766 74 S HN 0.302 nan 8.310 nan 0.000 0.528 75 N N 1.934 120.815 118.700 0.302 0.000 2.621 75 N HA 0.230 4.970 4.740 -0.000 0.000 0.237 75 N C -2.427 173.308 175.510 0.376 0.000 0.997 75 N CA -2.262 50.980 53.050 0.320 0.000 0.918 75 N CB 1.322 40.020 38.487 0.352 0.000 1.122 75 N HN -0.022 nan 8.380 nan 0.000 0.510 76 P HA -0.006 nan 4.420 nan 0.000 0.258 76 P C 1.360 178.483 177.300 -0.295 0.000 1.319 76 P CA -0.006 62.943 63.100 -0.252 0.000 0.785 76 P CB -0.439 31.168 31.700 -0.155 0.000 1.252 77 W N 1.242 122.493 121.300 -0.082 0.000 2.374 77 W HA -0.190 4.469 4.660 -0.001 0.000 0.288 77 W C 1.153 177.658 176.519 -0.022 0.000 1.218 77 W CA 0.586 57.927 57.345 -0.007 0.000 1.245 77 W CB -1.889 27.628 29.460 0.094 0.000 1.126 77 W HN 0.006 nan 8.180 nan 0.000 0.545 78 F N -0.072 119.123 119.950 -1.258 0.000 2.710 78 F HA 0.187 4.713 4.527 -0.001 0.000 0.298 78 F C 2.093 177.572 175.800 -0.535 0.000 1.137 78 F CA -0.001 57.227 58.000 -1.286 0.000 1.444 78 F CB -1.350 36.917 39.000 -1.221 0.000 1.111 78 F HN -0.213 nan 8.300 nan 0.000 0.580 79 I N 2.284 122.228 120.570 -1.044 0.000 2.091 79 I HA -0.341 3.828 4.170 -0.000 0.000 0.239 79 I C 2.200 178.165 176.117 -0.252 0.000 1.061 79 I CA 2.238 63.187 61.300 -0.585 0.000 1.317 79 I CB -0.664 37.024 38.000 -0.520 0.000 1.031 79 I HN 0.258 nan 8.210 nan 0.000 0.401 80 D N 0.687 120.961 120.400 -0.209 0.000 2.347 80 D HA -0.154 4.485 4.640 -0.000 0.000 0.215 80 D C 2.052 178.305 176.300 -0.079 0.000 0.976 80 D CA 0.555 54.491 54.000 -0.107 0.000 0.884 80 D CB -0.508 40.249 40.800 -0.071 0.000 0.915 80 D HN 0.414 nan 8.370 nan 0.000 0.526 81 L N -0.200 120.947 121.223 -0.126 0.000 2.072 81 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 81 L C 2.265 179.106 176.870 -0.048 0.000 1.079 81 L CA 0.926 55.714 54.840 -0.087 0.000 0.752 81 L CB -0.087 41.860 42.059 -0.187 0.000 0.906 81 L HN -0.053 nan 8.230 nan 0.000 0.436 82 I N -0.347 120.197 120.570 -0.043 0.000 2.315 82 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 82 I C 2.500 178.623 176.117 0.010 0.000 1.117 82 I CA 0.903 62.208 61.300 0.008 0.000 1.404 82 I CB -0.225 37.822 38.000 0.078 0.000 1.071 82 I HN 0.400 nan 8.210 nan 0.000 0.419 83 Q N 0.774 120.571 119.800 -0.005 0.000 2.084 83 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 83 Q C 2.312 178.323 176.000 0.018 0.000 0.978 83 Q CA 2.297 58.101 55.803 0.003 0.000 0.844 83 Q CB -0.323 28.406 28.738 -0.015 0.000 0.898 83 Q HN 0.301 nan 8.270 nan 0.000 0.426 84 S N -0.997 114.715 115.700 0.021 0.000 2.368 84 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 84 S C 1.792 176.430 174.600 0.063 0.000 1.029 84 S CA 1.000 59.234 58.200 0.058 0.000 0.988 84 S CB -0.314 62.929 63.200 0.072 0.000 0.838 84 S HN 0.481 nan 8.310 nan 0.000 0.462 85 L N 0.860 122.101 121.223 0.030 0.000 2.012 85 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 85 L C 2.832 179.710 176.870 0.012 0.000 1.073 85 L CA 1.650 56.493 54.840 0.006 0.000 0.748 85 L CB -0.648 41.405 42.059 -0.009 0.000 0.891 85 L HN 0.371 nan 8.230 nan 0.000 0.431 86 S N -0.451 115.264 115.700 0.025 0.000 2.368 86 S HA -0.213 4.256 4.470 -0.000 0.000 0.225 86 S C 1.639 176.266 174.600 0.044 0.000 1.030 86 S CA 1.620 59.841 58.200 0.035 0.000 0.999 86 S CB -0.256 62.965 63.200 0.034 0.000 0.844 86 S HN 0.409 nan 8.310 nan 0.000 0.459 87 D N 0.552 120.982 120.400 0.049 0.000 2.182 87 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 87 D C 1.949 178.292 176.300 0.072 0.000 0.986 87 D CA 1.011 55.047 54.000 0.060 0.000 0.847 87 D CB -0.262 40.579 40.800 0.068 0.000 0.942 87 D HN 0.352 nan 8.370 nan 0.000 0.467 88 V N 0.364 120.317 119.914 0.066 0.000 2.500 88 V HA -0.060 4.060 4.120 -0.000 0.000 0.243 88 V C 2.476 178.590 176.094 0.033 0.000 1.039 88 V CA 0.713 63.037 62.300 0.039 0.000 1.053 88 V CB -0.105 31.695 31.823 -0.038 0.000 0.695 88 V HN 0.130 nan 8.190 nan 0.000 0.463 89 L N 0.463 121.707 121.223 0.034 0.000 2.127 89 L HA -0.065 4.275 4.340 -0.000 0.000 0.203 89 L C 2.824 179.802 176.870 0.180 0.000 1.080 89 L CA 1.741 56.635 54.840 0.090 0.000 0.768 89 L CB -1.048 41.014 42.059 0.005 0.000 0.924 89 L HN 0.530 nan 8.230 nan 0.000 0.444 90 T N -2.454 112.169 114.554 0.114 0.000 2.833 90 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 90 T C -0.457 174.284 174.700 0.068 0.000 1.054 90 T CA 0.659 62.818 62.100 0.097 0.000 1.135 90 T CB -1.610 67.297 68.868 0.064 0.000 0.869 90 T HN 0.148 nan 8.240 nan 0.000 0.466 91 P HA 0.054 nan 4.420 nan 0.000 0.222 91 P C 1.070 178.390 177.300 0.034 0.000 1.147 91 P CA 0.962 64.087 63.100 0.041 0.000 0.790 91 P CB -0.090 31.636 31.700 0.043 0.000 0.780 92 K N -1.724 118.714 120.400 0.063 0.000 2.417 92 K HA 0.277 4.596 4.320 -0.000 0.000 0.196 92 K C 1.099 177.646 176.600 -0.088 0.000 1.023 92 K CA 0.589 56.898 56.287 0.037 0.000 1.122 92 K CB -0.101 32.485 32.500 0.144 0.000 0.850 92 K HN 0.103 nan 8.250 nan 0.000 0.521 93 G N 0.527 109.281 108.800 -0.077 0.000 2.179 93 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.220 93 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.220 93 G C -0.287 174.482 174.900 -0.218 0.000 0.990 93 G CA -0.401 44.597 45.100 -0.169 0.000 0.646 93 G HN 0.192 nan 8.290 nan 0.000 0.517 94 Y N 0.755 121.055 120.300 -0.001 0.000 2.301 94 Y HA 0.718 5.268 4.550 -0.001 0.000 0.328 94 Y C 1.294 177.196 175.900 0.003 0.000 1.242 94 Y CA -0.191 57.909 58.100 0.000 0.000 1.323 94 Y CB 0.743 39.202 38.460 -0.003 0.000 1.266 94 Y HN 0.139 nan 8.280 nan 0.000 0.527 95 R N 2.177 122.785 120.500 0.180 0.000 2.750 95 R HA 0.677 5.016 4.340 -0.000 0.000 0.281 95 R C -1.561 174.798 176.300 0.098 0.000 0.972 95 R CA -0.888 55.273 56.100 0.103 0.000 0.912 95 R CB 1.750 32.087 30.300 0.063 0.000 1.187 95 R HN 0.548 nan 8.270 nan 0.000 0.464 96 L N 0.445 121.708 121.223 0.068 0.000 2.334 96 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 96 L C -0.139 176.757 176.870 0.043 0.000 1.013 96 L CA -0.777 54.094 54.840 0.050 0.000 0.816 96 L CB 2.044 44.127 42.059 0.041 0.000 1.278 96 L HN 0.493 nan 8.230 nan 0.000 0.431 97 S N 0.998 116.719 115.700 0.035 0.000 2.547 97 S HA 0.686 5.156 4.470 -0.000 0.000 0.281 97 S C -0.956 173.659 174.600 0.025 0.000 1.118 97 S CA -0.473 57.748 58.200 0.035 0.000 0.947 97 S CB 1.916 65.135 63.200 0.031 0.000 1.053 97 S HN 0.270 nan 8.310 nan 0.000 0.482 98 V N 5.510 125.448 119.914 0.040 0.000 2.472 98 V HA 0.588 4.708 4.120 -0.000 0.000 0.290 98 V C -0.481 175.621 176.094 0.012 0.000 1.037 98 V CA -0.690 61.618 62.300 0.013 0.000 0.908 98 V CB 1.498 33.348 31.823 0.045 0.000 0.985 98 V HN 0.726 nan 8.190 nan 0.000 0.454 99 I N 4.651 125.189 120.570 -0.054 0.000 2.436 99 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 99 I C -0.291 175.746 176.117 -0.132 0.000 1.010 99 I CA -0.490 60.780 61.300 -0.051 0.000 1.098 99 I CB 1.888 39.862 38.000 -0.043 0.000 1.266 99 I HN 0.792 nan 8.210 nan 0.000 0.434 100 D N 3.600 123.927 120.400 -0.121 0.000 2.569 100 D HA 0.263 4.903 4.640 -0.000 0.000 0.266 100 D C 0.535 176.772 176.300 -0.105 0.000 1.164 100 D CA -0.379 53.498 54.000 -0.206 0.000 1.071 100 D CB 1.448 42.078 40.800 -0.284 0.000 1.183 100 D HN 0.372 nan 8.370 nan 0.000 0.613 101 S N -1.384 114.258 115.700 -0.097 0.000 2.540 101 S HA 0.163 4.632 4.470 -0.000 0.000 0.218 101 S C 1.414 175.997 174.600 -0.028 0.000 0.977 101 S CA -0.363 57.805 58.200 -0.055 0.000 0.918 101 S CB -0.314 62.855 63.200 -0.053 0.000 0.806 101 S HN 0.498 nan 8.310 nan 0.000 0.496 102 L N 0.977 122.191 121.223 -0.014 0.000 2.685 102 L HA 0.266 4.605 4.340 -0.000 0.000 0.235 102 L C 2.214 179.100 176.870 0.027 0.000 1.070 102 L CA 0.915 55.762 54.840 0.011 0.000 0.888 102 L CB 0.254 42.329 42.059 0.027 0.000 1.203 102 L HN 0.545 nan 8.230 nan 0.000 0.499 103 T N -6.872 107.707 114.554 0.041 0.000 2.966 103 T HA 0.097 4.447 4.350 -0.000 0.000 0.254 103 T C 1.662 176.386 174.700 0.040 0.000 0.961 103 T CA 0.313 62.442 62.100 0.050 0.000 0.915 103 T CB 0.316 69.234 68.868 0.084 0.000 1.186 103 T HN -0.088 nan 8.240 nan 0.000 0.505 104 S N 2.118 117.839 115.700 0.035 0.000 2.442 104 S HA 0.030 4.500 4.470 -0.000 0.000 0.236 104 S C 0.917 175.523 174.600 0.010 0.000 1.007 104 S CA 0.788 59.003 58.200 0.025 0.000 0.965 104 S CB -0.226 62.982 63.200 0.013 0.000 0.773 104 S HN 0.838 nan 8.310 nan 0.000 0.504 105 Q N -1.471 118.332 119.800 0.005 0.000 2.565 105 Q HA 0.680 5.020 4.340 -0.000 0.000 0.294 105 Q C 0.125 176.125 176.000 -0.000 0.000 1.005 105 Q CA -0.382 55.421 55.803 -0.000 0.000 0.771 105 Q CB 1.253 29.986 28.738 -0.007 0.000 1.486 105 Q HN -0.029 nan 8.270 nan 0.000 0.422 106 A N 0.793 123.612 122.820 -0.002 0.000 1.930 106 A HA 0.284 4.604 4.320 -0.000 0.000 0.215 106 A C 1.052 178.633 177.584 -0.005 0.000 1.176 106 A CA 1.664 53.700 52.037 -0.002 0.000 0.632 106 A CB -0.636 18.363 19.000 -0.002 0.000 0.819 106 A HN 0.777 nan 8.150 nan 0.000 0.445 107 G N -1.308 107.487 108.800 -0.008 0.000 2.773 107 G HA2 0.399 4.359 3.960 -0.000 0.000 0.186 107 G HA3 0.399 4.359 3.960 -0.000 0.000 0.186 107 G C 0.328 175.219 174.900 -0.015 0.000 1.411 107 G CA 0.676 45.769 45.100 -0.011 0.000 1.054 107 G HN 0.546 nan 8.290 nan 0.000 0.579 108 T N -1.316 113.227 114.554 -0.019 0.000 3.316 108 T HA 0.332 4.682 4.350 -0.000 0.000 0.253 108 T C -0.723 173.960 174.700 -0.029 0.000 0.995 108 T CA -0.309 61.776 62.100 -0.024 0.000 1.031 108 T CB 0.161 69.014 68.868 -0.025 0.000 1.125 108 T HN 0.419 nan 8.240 nan 0.000 0.539 109 D N 0.253 120.636 120.400 -0.028 0.000 2.749 109 D HA 0.186 4.826 4.640 -0.000 0.000 0.338 109 D C -1.737 174.542 176.300 -0.036 0.000 1.236 109 D CA -1.887 52.093 54.000 -0.033 0.000 0.845 109 D CB 1.163 41.946 40.800 -0.028 0.000 1.080 109 D HN 0.196 nan 8.370 nan 0.000 0.497 110 P HA -0.130 nan 4.420 nan 0.000 0.219 110 P C 1.599 178.871 177.300 -0.048 0.000 1.146 110 P CA 0.315 63.389 63.100 -0.043 0.000 0.808 110 P CB 0.519 32.188 31.700 -0.051 0.000 0.779 111 I N 0.941 121.476 120.570 -0.059 0.000 2.252 111 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 111 I C 2.558 178.645 176.117 -0.051 0.000 1.102 111 I CA 2.293 63.551 61.300 -0.070 0.000 1.385 111 I CB -2.062 35.879 38.000 -0.099 0.000 1.064 111 I HN 0.148 nan 8.210 nan 0.000 0.414 112 T N -1.932 112.597 114.554 -0.041 0.000 2.833 112 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 112 T C 2.056 176.743 174.700 -0.021 0.000 1.054 112 T CA 1.599 63.681 62.100 -0.029 0.000 1.135 112 T CB -0.492 68.362 68.868 -0.025 0.000 0.869 112 T HN 0.162 nan 8.240 nan 0.000 0.466 113 S N 1.871 117.558 115.700 -0.022 0.000 2.368 113 S HA 0.144 4.613 4.470 -0.000 0.000 0.224 113 S C 2.659 177.251 174.600 -0.013 0.000 1.029 113 S CA 0.931 59.122 58.200 -0.015 0.000 0.988 113 S CB -0.853 62.338 63.200 -0.015 0.000 0.838 113 S HN 0.779 nan 8.310 nan 0.000 0.462 114 A N 1.638 124.446 122.820 -0.020 0.000 1.902 114 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 114 A C 2.087 179.666 177.584 -0.007 0.000 1.181 114 A CA 1.191 53.219 52.037 -0.015 0.000 0.623 114 A CB -0.816 18.169 19.000 -0.025 0.000 0.818 114 A HN 0.457 nan 8.150 nan 0.000 0.443 115 L N 0.878 122.094 121.223 -0.012 0.000 2.191 115 L HA -0.115 4.224 4.340 -0.000 0.000 0.212 115 L C 2.026 178.896 176.870 0.001 0.000 1.103 115 L CA 0.646 55.483 54.840 -0.005 0.000 0.769 115 L CB -0.810 41.242 42.059 -0.011 0.000 0.908 115 L HN 0.582 nan 8.230 nan 0.000 0.438 119 P HA 0.139 nan 4.420 nan 0.000 0.277 119 P C -0.356 176.979 177.300 0.059 0.000 1.240 119 P CA -0.113 63.016 63.100 0.048 0.000 0.798 119 P CB 1.168 32.889 31.700 0.036 0.000 0.979 120 D N 0.516 120.966 120.400 0.084 0.000 2.183 120 D HA 0.090 4.730 4.640 -0.000 0.000 0.203 120 D C 1.207 177.541 176.300 0.057 0.000 0.969 120 D CA 1.313 55.370 54.000 0.096 0.000 0.842 120 D CB -0.094 40.819 40.800 0.188 0.000 0.957 120 D HN 0.605 nan 8.370 nan 0.000 0.484 121 G N -0.755 108.061 108.800 0.027 0.000 2.684 121 G HA2 0.649 4.609 3.960 -0.000 0.000 0.290 121 G HA3 0.649 4.609 3.960 -0.000 0.000 0.290 121 G C -1.478 173.433 174.900 0.018 0.000 1.425 121 G CA -0.654 44.450 45.100 0.006 0.000 0.822 121 G HN 0.005 nan 8.290 nan 0.000 0.482 122 I N 0.689 121.293 120.570 0.056 0.000 2.569 122 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 122 I C -0.927 175.240 176.117 0.083 0.000 1.088 122 I CA -0.844 60.492 61.300 0.060 0.000 1.047 122 I CB 2.361 40.400 38.000 0.066 0.000 1.237 122 I HN 0.129 nan 8.210 nan 0.000 0.421 123 I N 6.644 127.238 120.570 0.039 0.000 2.339 123 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 123 I C -0.044 176.105 176.117 0.053 0.000 0.994 123 I CA -0.379 60.949 61.300 0.047 0.000 1.191 123 I CB 1.462 39.466 38.000 0.007 0.000 1.343 123 I HN 0.417 nan 8.210 nan 0.000 0.458 124 I N 6.042 126.668 120.570 0.095 0.000 2.307 124 I HA 0.304 4.473 4.170 -0.000 0.000 0.287 124 I C 0.742 176.917 176.117 0.096 0.000 1.054 124 I CA -0.171 61.171 61.300 0.069 0.000 1.218 124 I CB 1.312 39.351 38.000 0.066 0.000 1.398 124 I HN 0.649 nan 8.210 nan 0.000 0.475 125 A N 6.198 129.078 122.820 0.099 0.000 2.827 125 A HA 0.380 4.700 4.320 -0.000 0.000 0.300 125 A C 0.256 177.977 177.584 0.229 0.000 1.237 125 A CA -0.267 51.904 52.037 0.224 0.000 0.964 125 A CB 0.042 19.188 19.000 0.244 0.000 1.143 125 A HN 0.702 nan 8.150 nan 0.000 0.554 126 Q N -0.369 119.486 119.800 0.093 0.000 2.297 126 Q HA 0.339 4.679 4.340 -0.000 0.000 0.268 126 Q C -1.372 174.627 176.000 -0.002 0.000 1.045 126 Q CA -0.785 55.039 55.803 0.035 0.000 0.861 126 Q CB 1.828 30.558 28.738 -0.013 0.000 1.344 126 Q HN 0.369 nan 8.270 nan 0.000 0.452 127 D N 1.532 121.911 120.400 -0.036 0.000 2.393 127 D HA 0.357 4.997 4.640 -0.000 0.000 0.232 127 D C -0.976 175.296 176.300 -0.046 0.000 1.192 127 D CA 0.167 54.133 54.000 -0.057 0.000 0.882 127 D CB 0.139 40.887 40.800 -0.086 0.000 1.038 127 D HN 0.302 nan 8.370 nan 0.000 0.499 138 P HA 0.412 nan 4.420 nan 0.000 0.271 138 P C -2.643 174.766 177.300 0.183 0.000 1.244 138 P CA -0.790 62.374 63.100 0.107 0.000 0.793 138 P CB -0.198 31.549 31.700 0.078 0.000 0.984 139 P HA 0.119 nan 4.420 nan 0.000 0.266 139 P C -0.929 176.472 177.300 0.169 0.000 1.195 139 P CA 0.359 63.520 63.100 0.102 0.000 0.768 139 P CB 0.094 31.805 31.700 0.020 0.000 0.838 140 F N 0.791 120.738 119.950 -0.004 0.000 2.626 140 F HA 0.801 5.328 4.527 -0.000 0.000 0.311 140 F C -1.752 174.038 175.800 -0.017 0.000 1.088 140 F CA -1.397 56.594 58.000 -0.016 0.000 0.949 140 F CB 0.993 39.987 39.000 -0.010 0.000 1.322 140 F HN 0.016 nan 8.300 nan 0.000 0.461 141 V N 2.981 122.929 119.914 0.058 0.000 2.686 141 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 141 V C -0.392 175.774 176.094 0.120 0.000 1.065 141 V CA -0.799 61.483 62.300 -0.030 0.000 0.894 141 V CB 2.043 33.832 31.823 -0.057 0.000 1.004 141 V HN 0.763 nan 8.190 nan 0.000 0.424 142 I N 3.959 124.594 120.570 0.108 0.000 2.325 142 I HA 0.665 4.835 4.170 -0.000 0.000 0.291 142 I C 0.443 176.617 176.117 0.095 0.000 1.019 142 I CA -0.027 61.352 61.300 0.132 0.000 1.302 142 I CB 1.401 39.477 38.000 0.126 0.000 1.401 142 I HN 0.720 nan 8.210 nan 0.000 0.485 143 A N 4.268 127.161 122.820 0.123 0.000 2.355 143 A HA 0.734 5.053 4.320 -0.000 0.000 0.317 143 A C 0.693 178.431 177.584 0.256 0.000 1.094 143 A CA 0.186 52.311 52.037 0.148 0.000 0.764 143 A CB 1.395 20.467 19.000 0.119 0.000 1.230 143 A HN 1.049 nan 8.150 nan 0.000 0.448 144 G N 0.342 109.296 108.800 0.257 0.000 2.268 144 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.240 144 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.240 144 G C 0.606 175.547 174.900 0.070 0.000 1.010 144 G CA 1.273 46.568 45.100 0.325 0.000 0.618 144 G HN 1.963 nan 8.290 nan 0.000 0.516 145 T N -0.903 113.682 114.554 0.053 0.000 2.645 145 T HA 0.770 5.120 4.350 -0.000 0.000 0.300 145 T C -0.980 173.729 174.700 0.014 0.000 1.210 145 T CA 0.710 62.797 62.100 -0.021 0.000 1.034 145 T CB 1.342 70.164 68.868 -0.078 0.000 1.537 145 T HN 1.466 nan 8.240 nan 0.000 0.492 146 R N 0.045 120.543 120.500 -0.004 0.000 3.012 146 R HA 0.403 4.743 4.340 -0.000 0.000 0.287 146 R C -1.684 174.623 176.300 0.011 0.000 0.990 146 R CA -1.033 55.077 56.100 0.017 0.000 0.839 146 R CB -0.156 30.162 30.300 0.030 0.000 1.317 146 R HN 0.424 nan 8.270 nan 0.000 0.518 147 I N 2.117 122.703 120.570 0.026 0.000 2.396 147 I HA 0.103 4.272 4.170 -0.000 0.000 0.289 147 I C 1.313 177.459 176.117 0.048 0.000 1.056 147 I CA -0.112 61.207 61.300 0.032 0.000 1.365 147 I CB 0.744 38.768 38.000 0.040 0.000 1.407 147 I HN 0.804 nan 8.210 nan 0.000 0.509 148 T N 5.200 119.788 114.554 0.056 0.000 2.737 148 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 148 T C 1.686 176.448 174.700 0.104 0.000 1.040 148 T CA 2.092 64.254 62.100 0.103 0.000 1.142 148 T CB -0.041 68.910 68.868 0.139 0.000 0.861 148 T HN 0.762 nan 8.240 nan 0.000 0.456 149 Q N 1.229 121.075 119.800 0.076 0.000 2.036 149 Q HA 0.306 4.646 4.340 -0.000 0.000 0.195 149 Q C 1.619 177.656 176.000 0.061 0.000 0.971 149 Q CA 0.613 56.455 55.803 0.065 0.000 0.826 149 Q CB -0.421 28.349 28.738 0.052 0.000 0.896 149 Q HN 0.413 nan 8.270 nan 0.000 0.449 150 A N 1.861 124.718 122.820 0.061 0.000 2.567 150 A HA 0.124 4.443 4.320 -0.000 0.000 0.236 150 A C 0.358 177.986 177.584 0.073 0.000 1.088 150 A CA 0.378 52.457 52.037 0.070 0.000 0.776 150 A CB 0.016 19.060 19.000 0.074 0.000 1.033 150 A HN 0.491 nan 8.150 nan 0.000 0.513 151 S N -1.066 114.696 115.700 0.103 0.000 2.580 151 S HA 0.248 4.717 4.470 -0.000 0.000 0.266 151 S C 1.248 175.887 174.600 0.064 0.000 1.354 151 S CA 0.390 58.660 58.200 0.117 0.000 1.008 151 S CB 0.235 63.574 63.200 0.231 0.000 0.898 151 S HN 1.469 nan 8.310 nan 0.000 0.555 152 T N 0.186 114.752 114.554 0.020 0.000 3.145 152 T HA 0.155 4.505 4.350 -0.000 0.000 0.255 152 T C 1.534 176.157 174.700 -0.129 0.000 1.039 152 T CA 0.323 62.401 62.100 -0.037 0.000 0.928 152 T CB -0.563 68.305 68.868 -0.000 0.000 1.029 152 T HN 0.858 nan 8.240 nan 0.000 0.554 153 H N 2.627 121.624 119.070 -0.123 0.000 2.387 153 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 153 H C 0.737 176.085 175.328 0.033 0.000 1.099 153 H CA 1.720 57.684 56.048 -0.139 0.000 1.315 153 H CB -0.352 29.357 29.762 -0.090 0.000 1.380 153 H HN 0.594 nan 8.280 nan 0.000 0.513 154 D N 0.856 120.876 120.400 -0.634 0.000 2.593 154 D HA 0.130 4.770 4.640 -0.000 0.000 0.241 154 D C -0.132 176.057 176.300 -0.184 0.000 1.257 154 D CA -0.280 53.487 54.000 -0.389 0.000 0.828 154 D CB -0.058 40.355 40.800 -0.644 0.000 1.049 154 D HN 0.382 nan 8.370 nan 0.000 0.490 155 S N -1.078 114.605 115.700 -0.028 0.000 2.549 155 S HA 0.730 5.200 4.470 -0.000 0.000 0.280 155 S C -0.933 173.740 174.600 0.122 0.000 1.109 155 S CA -0.743 57.479 58.200 0.038 0.000 0.905 155 S CB 2.268 65.482 63.200 0.023 0.000 1.081 155 S HN -0.040 nan 8.310 nan 0.000 0.477 156 V N 1.318 121.274 119.914 0.069 0.000 2.525 156 V HA 0.939 5.059 4.120 -0.000 0.000 0.299 156 V C 0.029 176.175 176.094 0.087 0.000 1.034 156 V CA 0.062 62.395 62.300 0.056 0.000 0.863 156 V CB 0.931 32.748 31.823 -0.011 0.000 0.999 156 V HN 1.465 nan 8.190 nan 0.000 0.423 157 A N 3.998 126.878 122.820 0.099 0.000 2.610 157 A HA 0.768 5.088 4.320 -0.000 0.000 0.291 157 A C -0.775 176.874 177.584 0.109 0.000 1.086 157 A CA -0.763 51.338 52.037 0.106 0.000 0.677 157 A CB 1.607 20.653 19.000 0.077 0.000 1.278 157 A HN 0.825 nan 8.150 nan 0.000 0.414 158 N N 0.635 119.407 118.700 0.121 0.000 2.408 158 N HA 0.172 4.912 4.740 -0.000 0.000 0.260 158 N C -1.027 174.549 175.510 0.111 0.000 1.242 158 N CA -0.172 52.955 53.050 0.128 0.000 0.959 158 N CB 0.885 39.474 38.487 0.169 0.000 1.201 158 N HN 0.538 nan 8.380 nan 0.000 0.511 159 D N -0.332 120.142 120.400 0.123 0.000 2.422 159 D HA 0.099 4.739 4.640 -0.000 0.000 0.227 159 D C 0.063 176.437 176.300 0.122 0.000 1.190 159 D CA -0.284 53.792 54.000 0.125 0.000 0.905 159 D CB 0.094 40.983 40.800 0.149 0.000 1.034 159 D HN 0.308 nan 8.370 nan 0.000 0.507 160 D N 3.028 123.421 120.400 -0.012 0.000 2.178 160 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 160 D C 1.605 177.879 176.300 -0.043 0.000 0.980 160 D CA 0.870 54.823 54.000 -0.079 0.000 0.842 160 D CB 0.085 40.682 40.800 -0.339 0.000 0.948 160 D HN 0.455 nan 8.370 nan 0.000 0.472 161 F N 1.071 121.084 119.950 0.105 0.000 2.102 161 F HA -0.111 4.415 4.527 -0.000 0.000 0.298 161 F C 2.535 178.390 175.800 0.092 0.000 1.105 161 F CA 0.700 58.751 58.000 0.085 0.000 1.239 161 F CB -0.536 38.496 39.000 0.052 0.000 0.991 161 F HN -0.134 nan 8.300 nan 0.000 0.474 162 R N 0.900 121.562 120.500 0.270 0.000 2.075 162 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 162 R C 2.390 178.772 176.300 0.137 0.000 1.126 162 R CA 1.685 57.887 56.100 0.169 0.000 0.963 162 R CB -1.420 28.960 30.300 0.135 0.000 0.858 162 R HN 0.274 nan 8.270 nan 0.000 0.435 163 G N -0.305 108.609 108.800 0.190 0.000 2.446 163 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 163 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 163 G C 1.557 176.573 174.900 0.194 0.000 1.168 163 G CA 0.954 46.162 45.100 0.179 0.000 0.771 163 G HN 0.506 nan 8.290 nan 0.000 0.551 164 A N 0.441 123.454 122.820 0.322 0.000 1.969 164 A HA 0.035 4.354 4.320 -0.000 0.000 0.218 164 A C 2.135 179.705 177.584 -0.023 0.000 1.169 164 A CA 1.928 54.074 52.037 0.181 0.000 0.635 164 A CB -0.360 18.859 19.000 0.365 0.000 0.810 164 A HN 0.518 nan 8.150 nan 0.000 0.445 165 E N 0.033 120.271 120.200 0.063 0.000 2.072 165 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 165 E C 1.840 178.429 176.600 -0.018 0.000 0.985 165 E CA 1.167 57.591 56.400 0.039 0.000 0.801 165 E CB -0.219 29.527 29.700 0.077 0.000 0.750 165 E HN 0.657 nan 8.360 nan 0.000 0.452 166 I N 1.117 121.665 120.570 -0.036 0.000 2.179 166 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 166 I C 2.647 178.697 176.117 -0.112 0.000 1.088 166 I CA 1.081 62.343 61.300 -0.064 0.000 1.357 166 I CB -0.417 37.533 38.000 -0.084 0.000 1.051 166 I HN 0.201 nan 8.210 nan 0.000 0.409 167 A N 0.504 123.175 122.820 -0.247 0.000 1.877 167 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 167 A C 2.394 179.822 177.584 -0.261 0.000 1.186 167 A CA 2.560 54.375 52.037 -0.369 0.000 0.620 167 A CB -1.135 17.303 19.000 -0.938 0.000 0.822 167 A HN 0.396 nan 8.150 nan 0.000 0.443 168 T N -0.331 114.062 114.554 -0.269 0.000 2.737 168 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 168 T C 2.041 176.719 174.700 -0.038 0.000 1.038 168 T CA 1.769 63.842 62.100 -0.046 0.000 1.144 168 T CB -0.192 68.714 68.868 0.062 0.000 0.866 168 T HN 0.477 nan 8.240 nan 0.000 0.434 169 K N 0.772 121.140 120.400 -0.054 0.000 2.097 169 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 169 K C 2.067 178.643 176.600 -0.041 0.000 1.049 169 K CA 1.469 57.699 56.287 -0.094 0.000 0.933 169 K CB -0.567 31.913 32.500 -0.034 0.000 0.717 169 K HN 0.453 nan 8.250 nan 0.000 0.442 170 H N 0.039 119.058 119.070 -0.086 0.000 2.321 170 H HA -0.008 4.547 4.556 -0.001 0.000 0.300 170 H C 1.652 176.973 175.328 -0.012 0.000 1.087 170 H CA 2.200 58.217 56.048 -0.052 0.000 1.319 170 H CB -0.174 29.554 29.762 -0.057 0.000 1.379 170 H HN 0.166 nan 8.280 nan 0.000 0.501 171 L N -0.401 120.796 121.223 -0.043 0.000 2.046 171 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 171 L C 2.514 179.395 176.870 0.018 0.000 1.077 171 L CA 1.261 56.085 54.840 -0.027 0.000 0.747 171 L CB -0.388 41.680 42.059 0.015 0.000 0.896 171 L HN 0.328 nan 8.230 nan 0.000 0.432 172 I N -0.143 120.397 120.570 -0.050 0.000 2.179 172 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 172 I C 1.979 178.024 176.117 -0.119 0.000 1.088 172 I CA 1.220 62.458 61.300 -0.103 0.000 1.357 172 I CB -0.373 37.472 38.000 -0.259 0.000 1.051 172 I HN 0.246 nan 8.210 nan 0.000 0.409 173 D N 0.712 121.032 120.400 -0.134 0.000 2.264 173 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 173 D C 2.091 178.322 176.300 -0.115 0.000 0.966 173 D CA 1.014 54.949 54.000 -0.110 0.000 0.864 173 D CB -0.052 40.705 40.800 -0.073 0.000 0.933 173 D HN 0.333 nan 8.370 nan 0.000 0.499 174 L N -0.734 120.404 121.223 -0.140 0.000 2.599 174 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 174 L C 1.520 178.292 176.870 -0.163 0.000 1.141 174 L CA 0.468 55.228 54.840 -0.134 0.000 0.877 174 L CB 0.064 42.062 42.059 -0.102 0.000 1.009 174 L HN 0.139 nan 8.230 nan 0.000 0.447 175 G N -1.353 107.362 108.800 -0.141 0.000 2.176 175 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.232 175 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.232 175 G C 0.189 174.960 174.900 -0.214 0.000 0.986 175 G CA -0.532 44.460 45.100 -0.179 0.000 0.643 175 G HN 0.372 nan 8.290 nan 0.000 0.522 176 H N 0.700 119.741 119.070 -0.049 0.000 2.582 176 H HA 0.457 5.013 4.556 -0.000 0.000 0.345 176 H C 1.501 176.807 175.328 -0.036 0.000 1.104 176 H CA 1.057 57.095 56.048 -0.017 0.000 1.390 176 H CB 1.584 31.351 29.762 0.007 0.000 1.461 176 H HN 0.394 nan 8.280 nan 0.000 0.551 177 T N -1.488 113.101 114.554 0.059 0.000 3.028 177 T HA -0.014 4.335 4.350 -0.000 0.000 0.250 177 T C 0.684 175.315 174.700 -0.115 0.000 0.979 177 T CA -0.048 62.005 62.100 -0.079 0.000 1.004 177 T CB 0.230 68.977 68.868 -0.201 0.000 1.120 177 T HN 0.530 nan 8.240 nan 0.000 0.482 178 H N 1.783 120.921 119.070 0.114 0.000 2.982 178 H HA 0.484 5.039 4.556 -0.000 0.000 0.261 178 H C -0.489 174.918 175.328 0.132 0.000 1.603 178 H CA -0.410 55.704 56.048 0.110 0.000 1.398 178 H CB -0.523 29.299 29.762 0.100 0.000 1.693 178 H HN 0.439 nan 8.280 nan 0.000 0.535 179 I N 1.639 122.343 120.570 0.225 0.000 2.377 179 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 179 I C 0.358 176.674 176.117 0.331 0.000 0.987 179 I CA -0.721 60.731 61.300 0.253 0.000 1.185 179 I CB 1.675 39.849 38.000 0.291 0.000 1.341 179 I HN 0.355 nan 8.210 nan 0.000 0.455 180 A N 4.507 127.458 122.820 0.218 0.000 2.356 180 A HA 0.693 5.013 4.320 -0.000 0.000 0.323 180 A C -1.358 176.186 177.584 -0.067 0.000 1.119 180 A CA -0.438 51.681 52.037 0.137 0.000 0.790 180 A CB 1.176 20.207 19.000 0.051 0.000 1.273 180 A HN 0.776 nan 8.150 nan 0.000 0.452 181 H N 0.888 119.711 119.070 -0.410 0.000 2.489 181 H HA 0.624 5.180 4.556 -0.000 0.000 0.343 181 H C -1.443 173.677 175.328 -0.347 0.000 1.086 181 H CA -0.602 55.044 56.048 -0.670 0.000 1.198 181 H CB 0.947 29.896 29.762 -1.355 0.000 1.490 181 H HN 0.488 nan 8.280 nan 0.000 0.504 182 L N 6.958 127.687 121.223 -0.823 0.000 2.255 182 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 182 L C 0.465 176.788 176.870 -0.911 0.000 1.046 182 L CA -0.634 53.832 54.840 -0.623 0.000 0.816 182 L CB 0.499 42.316 42.059 -0.404 0.000 1.197 182 L HN 0.658 nan 8.230 nan 0.000 0.427 183 R N 2.843 122.992 120.500 -0.585 0.000 2.549 183 R HA 0.799 5.139 4.340 -0.000 0.000 0.267 183 R C -1.046 175.182 176.300 -0.120 0.000 1.045 183 R CA -0.801 55.073 56.100 -0.376 0.000 1.115 183 R CB 1.364 31.571 30.300 -0.155 0.000 1.121 183 R HN 0.246 nan 8.270 nan 0.000 0.543 184 V N 0.216 120.072 119.914 -0.097 0.000 2.735 184 V HA 0.359 4.478 4.120 -0.000 0.000 0.310 184 V C 0.836 176.857 176.094 -0.121 0.000 1.061 184 V CA -0.497 61.766 62.300 -0.062 0.000 0.913 184 V CB 1.967 33.741 31.823 -0.082 0.000 1.005 184 V HN 1.058 nan 8.190 nan 0.000 0.428 185 G N 1.769 110.465 108.800 -0.173 0.000 3.124 185 G HA2 0.072 4.031 3.960 -0.000 0.000 0.212 185 G HA3 0.072 4.031 3.960 -0.000 0.000 0.212 185 G C 0.670 175.493 174.900 -0.129 0.000 1.181 185 G CA 0.607 45.603 45.100 -0.174 0.000 0.803 185 G HN 0.771 nan 8.290 nan 0.000 0.529 186 S N -1.157 114.470 115.700 -0.123 0.000 2.655 186 S HA 0.508 4.977 4.470 -0.000 0.000 0.265 186 S C 1.766 176.303 174.600 -0.105 0.000 1.240 186 S CA 0.119 58.247 58.200 -0.120 0.000 0.986 186 S CB 1.336 64.444 63.200 -0.154 0.000 0.985 186 S HN 0.143 nan 8.310 nan 0.000 0.562 187 G N 0.224 108.963 108.800 -0.101 0.000 2.418 187 G HA2 0.014 3.973 3.960 -0.000 0.000 0.217 187 G HA3 0.014 3.973 3.960 -0.000 0.000 0.217 187 G C 1.515 176.343 174.900 -0.121 0.000 1.158 187 G CA 0.731 45.781 45.100 -0.084 0.000 0.771 187 G HN 1.061 nan 8.290 nan 0.000 0.545 188 A N 0.789 123.506 122.820 -0.172 0.000 1.930 188 A HA 0.223 4.542 4.320 -0.000 0.000 0.217 188 A C 2.681 180.138 177.584 -0.211 0.000 1.175 188 A CA 1.913 53.811 52.037 -0.232 0.000 0.627 188 A CB -0.941 17.883 19.000 -0.294 0.000 0.815 188 A HN 0.493 nan 8.150 nan 0.000 0.443 189 G N -0.109 108.593 108.800 -0.164 0.000 2.418 189 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 189 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 189 G C 1.408 176.318 174.900 0.016 0.000 1.158 189 G CA 1.210 46.254 45.100 -0.095 0.000 0.771 189 G HN 0.354 nan 8.290 nan 0.000 0.545 190 L N 0.313 121.543 121.223 0.011 0.000 2.046 190 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 190 L C 3.020 179.985 176.870 0.158 0.000 1.077 190 L CA 1.408 56.321 54.840 0.122 0.000 0.747 190 L CB -0.496 41.609 42.059 0.076 0.000 0.896 190 L HN 0.140 nan 8.230 nan 0.000 0.432 191 R N -0.895 119.589 120.500 -0.026 0.000 2.081 191 R HA -0.131 4.208 4.340 -0.000 0.000 0.235 191 R C 2.351 178.587 176.300 -0.107 0.000 1.131 191 R CA 1.353 57.323 56.100 -0.217 0.000 0.960 191 R CB -0.342 29.528 30.300 -0.717 0.000 0.856 191 R HN 0.344 nan 8.270 nan 0.000 0.436 192 R N -0.361 120.101 120.500 -0.063 0.000 2.115 192 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 192 R C 2.104 178.474 176.300 0.116 0.000 1.111 192 R CA 1.328 57.466 56.100 0.063 0.000 0.976 192 R CB -0.328 29.982 30.300 0.017 0.000 0.870 192 R HN 0.205 nan 8.270 nan 0.000 0.445 193 F N 2.165 122.130 119.950 0.024 0.000 2.113 193 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 193 F C 1.774 177.663 175.800 0.149 0.000 1.103 193 F CA 1.387 59.406 58.000 0.032 0.000 1.248 193 F CB -0.090 39.000 39.000 0.150 0.000 0.999 193 F HN -0.090 nan 8.300 nan 0.000 0.475 194 E N -0.416 119.733 120.200 -0.085 0.000 2.077 194 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 194 E C 2.372 178.941 176.600 -0.051 0.000 0.989 194 E CA 1.414 57.728 56.400 -0.144 0.000 0.800 194 E CB -0.441 29.367 29.700 0.181 0.000 0.746 194 E HN 0.407 nan 8.360 nan 0.000 0.452 195 S N 0.217 116.006 115.700 0.149 0.000 2.383 195 S HA -0.156 4.313 4.470 -0.000 0.000 0.227 195 S C 1.746 176.391 174.600 0.074 0.000 1.026 195 S CA 0.734 59.040 58.200 0.177 0.000 0.981 195 S CB -0.292 63.099 63.200 0.319 0.000 0.818 195 S HN 0.335 nan 8.310 nan 0.000 0.472 196 F N 2.490 122.395 119.950 -0.076 0.000 2.095 196 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 196 F C 2.194 177.920 175.800 -0.124 0.000 1.104 196 F CA 2.176 60.127 58.000 -0.081 0.000 1.232 196 F CB -0.694 38.188 39.000 -0.196 0.000 0.987 196 F HN 0.278 nan 8.300 nan 0.000 0.475 197 E N 0.331 120.264 120.200 -0.444 0.000 2.077 197 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 197 E C 2.407 178.804 176.600 -0.339 0.000 0.989 197 E CA 1.073 57.168 56.400 -0.508 0.000 0.800 197 E CB -0.524 28.898 29.700 -0.462 0.000 0.746 197 E HN 0.519 nan 8.360 nan 0.000 0.452 198 A N 1.303 123.986 122.820 -0.228 0.000 1.902 198 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 198 A C 1.778 179.280 177.584 -0.138 0.000 1.181 198 A CA 1.132 53.076 52.037 -0.155 0.000 0.623 198 A CB -0.590 18.345 19.000 -0.109 0.000 0.818 198 A HN 0.158 nan 8.150 nan 0.000 0.443 202 A N 1.191 123.922 122.820 -0.148 0.000 1.972 202 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 202 A C 1.230 178.615 177.584 -0.330 0.000 1.169 202 A CA 1.176 53.067 52.037 -0.242 0.000 0.635 202 A CB -0.498 18.317 19.000 -0.308 0.000 0.810 202 A HN 0.271 nan 8.150 nan 0.000 0.446 203 H N -1.216 117.807 119.070 -0.077 0.000 2.517 203 H HA 0.270 4.825 4.556 -0.000 0.000 0.282 203 H C 1.486 176.776 175.328 -0.064 0.000 1.023 203 H CA 0.447 56.456 56.048 -0.065 0.000 1.169 203 H CB -0.131 29.593 29.762 -0.063 0.000 1.454 203 H HN 0.615 nan 8.280 nan 0.000 0.556 204 G N 1.272 110.068 108.800 -0.007 0.000 2.160 204 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.251 204 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.251 204 G C 0.037 174.924 174.900 -0.023 0.000 1.008 204 G CA 0.135 45.223 45.100 -0.019 0.000 0.724 204 G HN 0.295 nan 8.290 nan 0.000 0.514 205 L N -0.539 120.666 121.223 -0.030 0.000 2.334 205 L HA 0.677 5.017 4.340 -0.000 0.000 0.273 205 L C 0.241 177.070 176.870 -0.068 0.000 1.013 205 L CA -1.206 53.604 54.840 -0.051 0.000 0.816 205 L CB 1.776 43.802 42.059 -0.055 0.000 1.278 205 L HN 0.118 nan 8.230 nan 0.000 0.431 206 E N 4.654 124.826 120.200 -0.046 0.000 2.152 206 E HA 0.270 4.619 4.350 -0.000 0.000 0.285 206 E C -2.279 174.304 176.600 -0.030 0.000 1.043 206 E CA -1.672 54.709 56.400 -0.031 0.000 0.839 206 E CB 0.754 30.460 29.700 0.011 0.000 1.069 206 E HN 0.180 nan 8.360 nan 0.000 0.399 207 P HA 0.170 nan 4.420 nan 0.000 0.274 207 P C -1.221 176.180 177.300 0.169 0.000 1.231 207 P CA -0.572 62.490 63.100 -0.063 0.000 0.790 207 P CB 0.858 32.382 31.700 -0.293 0.000 0.951 208 L N 1.254 122.700 121.223 0.371 0.000 2.436 208 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 208 L C -0.947 176.124 176.870 0.336 0.000 0.974 208 L CA 0.001 54.987 54.840 0.243 0.000 0.826 208 L CB 1.972 44.066 42.059 0.059 0.000 1.291 208 L HN 0.404 nan 8.230 nan 0.000 0.406 209 S N 2.560 118.411 115.700 0.252 0.000 2.607 209 S HA 0.613 5.083 4.470 -0.000 0.000 0.273 209 S C -1.078 173.570 174.600 0.080 0.000 1.148 209 S CA -0.945 57.374 58.200 0.199 0.000 0.833 209 S CB 1.787 65.240 63.200 0.421 0.000 1.130 209 S HN 0.843 nan 8.310 nan 0.000 0.470 210 N N 0.441 119.144 118.700 0.005 0.000 2.364 210 N HA 0.185 4.925 4.740 -0.000 0.000 0.264 210 N C -0.195 175.307 175.510 -0.012 0.000 1.263 210 N CA -0.346 52.703 53.050 -0.001 0.000 0.959 210 N CB 0.108 38.576 38.487 -0.032 0.000 1.204 210 N HN 0.720 nan 8.380 nan 0.000 0.550 211 D N -2.968 117.434 120.400 0.003 0.000 2.367 211 D HA -0.034 4.606 4.640 -0.000 0.000 0.207 211 D C 0.075 176.354 176.300 -0.034 0.000 1.034 211 D CA -0.298 53.682 54.000 -0.033 0.000 0.861 211 D CB -0.601 40.191 40.800 -0.013 0.000 0.943 211 D HN 0.527 nan 8.370 nan 0.000 0.515 212 Y N 2.556 122.787 120.300 -0.114 0.000 2.852 212 Y HA -0.018 4.532 4.550 -0.000 0.000 0.343 212 Y C 0.734 176.553 175.900 -0.134 0.000 1.280 212 Y CA 0.054 58.087 58.100 -0.112 0.000 1.604 212 Y CB 0.382 38.774 38.460 -0.114 0.000 1.216 212 Y HN 0.182 nan 8.280 nan 0.000 0.541 213 L N 4.748 125.614 121.223 -0.595 0.000 3.202 213 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 213 L C 0.660 177.145 176.870 -0.642 0.000 1.268 213 L CA -0.296 54.248 54.840 -0.495 0.000 1.034 213 L CB -0.152 41.730 42.059 -0.296 0.000 1.407 213 L HN 0.693 nan 8.230 nan 0.000 0.581 214 G N 0.977 108.991 108.800 -1.311 0.000 2.510 214 G HA2 0.536 4.495 3.960 -0.000 0.000 0.280 214 G HA3 0.536 4.495 3.960 -0.000 0.000 0.280 214 G C -2.634 172.043 174.900 -0.372 0.000 1.386 214 G CA -1.128 43.466 45.100 -0.845 0.000 1.047 214 G HN 0.121 nan 8.290 nan 0.000 0.527 215 P HA 0.337 nan 4.420 nan 0.000 0.276 215 P C -0.634 176.763 177.300 0.160 0.000 1.252 215 P CA -0.119 63.000 63.100 0.032 0.000 0.802 215 P CB 1.206 32.923 31.700 0.028 0.000 1.035 216 A N 1.920 124.784 122.820 0.074 0.000 2.410 216 A HA 0.472 4.792 4.320 -0.000 0.000 0.292 216 A C 0.360 177.987 177.584 0.071 0.000 1.232 216 A CA -0.135 51.940 52.037 0.063 0.000 0.893 216 A CB -1.088 17.909 19.000 -0.006 0.000 1.131 216 A HN 0.419 nan 8.150 nan 0.000 0.530 217 V N 0.524 120.478 119.914 0.066 0.000 2.925 217 V HA 0.503 4.623 4.120 -0.000 0.000 0.311 217 V C 0.962 177.075 176.094 0.033 0.000 1.104 217 V CA -0.594 61.746 62.300 0.068 0.000 0.954 217 V CB 1.792 33.674 31.823 0.098 0.000 1.022 217 V HN 0.796 nan 8.190 nan 0.000 0.427 218 E N 1.734 121.966 120.200 0.053 0.000 2.085 218 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 218 E C 1.680 178.309 176.600 0.048 0.000 0.994 218 E CA 2.554 58.977 56.400 0.039 0.000 0.801 218 E CB -0.157 29.570 29.700 0.044 0.000 0.743 218 E HN 1.058 nan 8.360 nan 0.000 0.453 219 H N 0.125 119.196 119.070 0.003 0.000 2.352 219 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 219 H C 1.830 177.165 175.328 0.011 0.000 1.097 219 H CA 2.442 58.508 56.048 0.030 0.000 1.311 219 H CB -0.246 29.531 29.762 0.024 0.000 1.377 219 H HN 0.234 nan 8.280 nan 0.000 0.504 220 A N -0.295 122.469 122.820 -0.093 0.000 1.969 220 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 220 A C 2.669 180.025 177.584 -0.380 0.000 1.169 220 A CA 1.275 53.114 52.037 -0.331 0.000 0.635 220 A CB -1.190 17.472 19.000 -0.563 0.000 0.810 220 A HN 0.593 nan 8.150 nan 0.000 0.445 221 G N -1.607 107.047 108.800 -0.243 0.000 2.422 221 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.218 221 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.218 221 G C 1.507 176.327 174.900 -0.132 0.000 1.146 221 G CA 1.259 46.242 45.100 -0.194 0.000 0.769 221 G HN 0.561 nan 8.290 nan 0.000 0.547 222 Y N 2.531 122.687 120.300 -0.240 0.000 2.109 222 Y HA -0.183 4.366 4.550 -0.000 0.000 0.285 222 Y C 3.207 178.961 175.900 -0.243 0.000 1.131 222 Y CA 2.467 60.433 58.100 -0.222 0.000 1.121 222 Y CB -0.764 37.552 38.460 -0.240 0.000 0.987 222 Y HN 0.259 nan 8.280 nan 0.000 0.495 223 T N -2.044 112.256 114.554 -0.423 0.000 2.821 223 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 223 T C 1.668 176.175 174.700 -0.322 0.000 1.046 223 T CA 1.399 63.235 62.100 -0.440 0.000 1.139 223 T CB -0.358 68.316 68.868 -0.322 0.000 0.871 223 T HN 0.303 nan 8.240 nan 0.000 0.454 224 E N 1.133 121.154 120.200 -0.298 0.000 2.106 224 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 224 E C 2.442 178.924 176.600 -0.197 0.000 0.984 224 E CA 1.440 57.695 56.400 -0.240 0.000 0.806 224 E CB -0.714 28.804 29.700 -0.304 0.000 0.750 224 E HN 0.589 nan 8.360 nan 0.000 0.458 225 T N 1.777 116.202 114.554 -0.215 0.000 2.812 225 T HA -0.030 4.320 4.350 -0.000 0.000 0.264 225 T C 2.127 176.724 174.700 -0.171 0.000 1.042 225 T CA 0.549 62.551 62.100 -0.165 0.000 1.140 225 T CB -0.146 68.641 68.868 -0.136 0.000 0.870 225 T HN 0.077 nan 8.240 nan 0.000 0.445 226 L N 0.700 121.761 121.223 -0.270 0.000 2.083 226 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 226 L C 2.992 179.765 176.870 -0.162 0.000 1.083 226 L CA 1.232 55.921 54.840 -0.252 0.000 0.752 226 L CB -0.601 41.221 42.059 -0.395 0.000 0.899 226 L HN 0.256 nan 8.230 nan 0.000 0.433 227 A N -0.159 122.569 122.820 -0.153 0.000 1.897 227 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 227 A C 2.179 179.736 177.584 -0.046 0.000 1.181 227 A CA 1.325 53.306 52.037 -0.094 0.000 0.620 227 A CB -0.607 18.342 19.000 -0.086 0.000 0.821 227 A HN 0.309 nan 8.150 nan 0.000 0.443 228 L N -0.040 121.162 121.223 -0.036 0.000 2.012 228 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 228 L C 2.197 179.106 176.870 0.065 0.000 1.073 228 L CA 1.814 56.676 54.840 0.038 0.000 0.748 228 L CB -0.406 41.653 42.059 0.000 0.000 0.891 228 L HN 0.392 nan 8.230 nan 0.000 0.431 229 L N -0.646 120.580 121.223 0.005 0.000 2.291 229 L HA -0.141 4.198 4.340 -0.000 0.000 0.214 229 L C 2.476 179.340 176.870 -0.011 0.000 1.120 229 L CA 0.998 55.844 54.840 0.010 0.000 0.799 229 L CB -0.575 41.475 42.059 -0.016 0.000 0.925 229 L HN 0.293 nan 8.230 nan 0.000 0.446 230 K N 0.944 121.322 120.400 -0.037 0.000 2.062 230 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 230 K C 1.819 178.370 176.600 -0.082 0.000 1.051 230 K CA 1.441 57.694 56.287 -0.055 0.000 0.941 230 K CB -0.001 32.461 32.500 -0.063 0.000 0.719 230 K HN 0.254 nan 8.250 nan 0.000 0.440 231 E N -1.017 119.125 120.200 -0.096 0.000 2.208 231 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 231 E C -0.043 176.257 176.600 -0.499 0.000 0.988 231 E CA 0.817 57.066 56.400 -0.252 0.000 0.828 231 E CB 0.074 29.652 29.700 -0.202 0.000 0.763 231 E HN 0.447 nan 8.360 nan 0.000 0.478 232 H N -0.527 118.532 119.070 -0.017 0.000 2.429 232 H HA 0.109 4.664 4.556 -0.001 0.000 0.231 232 H C -1.977 173.334 175.328 -0.029 0.000 1.416 232 H CA -1.431 54.606 56.048 -0.019 0.000 1.443 232 H CB 0.905 30.672 29.762 0.007 0.000 1.591 232 H HN 0.047 nan 8.280 nan 0.000 0.507 233 P HA -0.179 nan 4.420 nan 0.000 0.228 233 P C 1.086 178.383 177.300 -0.004 0.000 1.151 233 P CA 0.941 64.043 63.100 0.003 0.000 0.770 233 P CB 0.586 32.274 31.700 -0.021 0.000 0.786 234 E N 0.153 120.331 120.200 -0.035 0.000 2.358 234 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 234 E C 0.488 177.058 176.600 -0.050 0.000 1.010 234 E CA 0.184 56.504 56.400 -0.134 0.000 0.856 234 E CB -0.869 28.596 29.700 -0.391 0.000 0.795 234 E HN 0.039 nan 8.360 nan 0.000 0.504 235 V N 3.122 123.063 119.914 0.046 0.000 2.540 235 V HA -0.044 4.075 4.120 -0.000 0.000 0.297 235 V C 1.581 177.746 176.094 0.119 0.000 1.024 235 V CA 1.295 63.667 62.300 0.119 0.000 1.105 235 V CB 0.935 32.818 31.823 0.101 0.000 0.938 235 V HN 0.489 nan 8.190 nan 0.000 0.482 236 T N 0.967 115.626 114.554 0.175 0.000 3.010 236 T HA 0.605 4.954 4.350 -0.000 0.000 0.257 236 T C 0.261 174.994 174.700 0.055 0.000 1.020 236 T CA 0.438 62.651 62.100 0.188 0.000 0.938 236 T CB 0.515 69.592 68.868 0.348 0.000 1.049 236 T HN 1.016 nan 8.240 nan 0.000 0.522 237 A N 0.718 123.517 122.820 -0.036 0.000 2.574 237 A HA 0.766 5.085 4.320 -0.000 0.000 0.297 237 A C -1.567 175.996 177.584 -0.034 0.000 1.062 237 A CA -0.909 51.007 52.037 -0.202 0.000 0.686 237 A CB 1.226 19.848 19.000 -0.631 0.000 1.285 237 A HN 0.400 nan 8.150 nan 0.000 0.403 238 I N 1.683 122.246 120.570 -0.012 0.000 2.498 238 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 238 I C -1.252 174.937 176.117 0.120 0.000 1.032 238 I CA -0.467 60.853 61.300 0.032 0.000 1.073 238 I CB 2.050 40.043 38.000 -0.012 0.000 1.251 238 I HN 0.662 nan 8.210 nan 0.000 0.426 239 F N 6.849 126.783 119.950 -0.026 0.000 2.334 239 F HA 0.462 4.989 4.527 -0.000 0.000 0.367 239 F C 0.116 175.936 175.800 0.032 0.000 1.115 239 F CA -0.851 57.173 58.000 0.040 0.000 1.116 239 F CB 1.075 40.124 39.000 0.082 0.000 1.230 239 F HN 0.332 nan 8.300 nan 0.000 0.484 240 S N 3.861 119.488 115.700 -0.122 0.000 2.523 240 S HA 0.146 4.616 4.470 -0.000 0.000 0.275 240 S C 1.351 175.655 174.600 -0.494 0.000 1.281 240 S CA 0.068 58.070 58.200 -0.330 0.000 1.050 240 S CB 1.143 64.275 63.200 -0.114 0.000 0.937 240 S HN 0.871 nan 8.310 nan 0.000 0.492 241 S N 3.503 118.850 115.700 -0.589 0.000 2.402 241 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 241 S C 0.480 174.978 174.600 -0.170 0.000 1.030 241 S CA 1.818 59.776 58.200 -0.405 0.000 1.003 241 S CB -0.616 62.392 63.200 -0.319 0.000 0.813 241 S HN 0.939 nan 8.310 nan 0.000 0.477 242 N N -1.525 117.123 118.700 -0.085 0.000 2.825 242 N HA 0.357 5.097 4.740 -0.000 0.000 0.253 242 N C -0.595 174.954 175.510 0.065 0.000 1.426 242 N CA -0.557 52.517 53.050 0.040 0.000 0.851 242 N CB 0.080 38.553 38.487 -0.024 0.000 1.470 242 N HN -0.300 nan 8.380 nan 0.000 0.517 243 D N -0.088 120.381 120.400 0.114 0.000 2.117 243 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 243 D C 1.494 177.830 176.300 0.061 0.000 0.987 243 D CA 0.976 55.032 54.000 0.093 0.000 0.829 243 D CB -0.128 40.737 40.800 0.108 0.000 0.961 243 D HN 0.554 nan 8.370 nan 0.000 0.460 244 I N 0.713 121.322 120.570 0.065 0.000 2.286 244 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 244 I C 1.969 178.097 176.117 0.020 0.000 1.115 244 I CA 1.470 62.802 61.300 0.053 0.000 1.392 244 I CB -0.439 37.608 38.000 0.078 0.000 1.065 244 I HN -0.092 nan 8.210 nan 0.000 0.418 245 T N 0.634 115.183 114.554 -0.008 0.000 2.821 245 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 245 T C 1.937 176.610 174.700 -0.046 0.000 1.046 245 T CA 1.257 63.324 62.100 -0.054 0.000 1.139 245 T CB -0.480 68.324 68.868 -0.107 0.000 0.871 245 T HN 0.495 nan 8.240 nan 0.000 0.454 246 A N 1.551 124.359 122.820 -0.020 0.000 1.972 246 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 246 A C 2.131 179.723 177.584 0.012 0.000 1.169 246 A CA 0.929 52.965 52.037 -0.002 0.000 0.635 246 A CB -0.587 18.432 19.000 0.031 0.000 0.810 246 A HN 0.388 nan 8.150 nan 0.000 0.446 247 I N 0.069 120.649 120.570 0.017 0.000 2.286 247 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 247 I C 2.615 178.745 176.117 0.021 0.000 1.115 247 I CA 1.472 62.783 61.300 0.019 0.000 1.392 247 I CB -1.955 36.056 38.000 0.019 0.000 1.065 247 I HN 0.343 nan 8.210 nan 0.000 0.418 248 G N 0.561 109.373 108.800 0.020 0.000 2.402 248 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 248 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 248 G C 1.870 176.825 174.900 0.092 0.000 1.162 248 G CA 0.893 46.029 45.100 0.061 0.000 0.777 248 G HN 0.479 nan 8.290 nan 0.000 0.539 249 A N 0.593 123.425 122.820 0.020 0.000 1.902 249 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 249 A C 2.419 180.025 177.584 0.037 0.000 1.181 249 A CA 1.228 53.267 52.037 0.004 0.000 0.623 249 A CB -0.396 18.587 19.000 -0.027 0.000 0.818 249 A HN 0.354 nan 8.150 nan 0.000 0.443 250 L N -0.788 120.459 121.223 0.040 0.000 2.083 250 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 250 L C 2.790 179.698 176.870 0.063 0.000 1.083 250 L CA 1.006 55.871 54.840 0.042 0.000 0.752 250 L CB -0.656 41.421 42.059 0.031 0.000 0.899 250 L HN 0.493 nan 8.230 nan 0.000 0.433 251 G N -0.603 108.250 108.800 0.090 0.000 2.408 251 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 251 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 251 G C 1.777 176.841 174.900 0.274 0.000 1.150 251 G CA 0.723 45.891 45.100 0.113 0.000 0.776 251 G HN 0.450 nan 8.290 nan 0.000 0.542 252 A N 1.288 124.289 122.820 0.302 0.000 1.902 252 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 252 A C 2.825 180.447 177.584 0.064 0.000 1.181 252 A CA 2.232 54.342 52.037 0.122 0.000 0.623 252 A CB -0.831 18.117 19.000 -0.087 0.000 0.818 252 A HN 0.759 nan 8.150 nan 0.000 0.443 253 A N -0.317 122.534 122.820 0.052 0.000 1.908 253 A HA -0.201 4.118 4.320 -0.000 0.000 0.218 253 A C 2.266 179.877 177.584 0.045 0.000 1.181 253 A CA 1.856 53.913 52.037 0.035 0.000 0.627 253 A CB -0.526 18.493 19.000 0.031 0.000 0.818 253 A HN 0.563 nan 8.150 nan 0.000 0.445 254 R N -0.500 120.036 120.500 0.060 0.000 2.073 254 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 254 R C 2.159 178.495 176.300 0.061 0.000 1.134 254 R CA 1.886 58.018 56.100 0.053 0.000 0.952 254 R CB -0.242 30.086 30.300 0.046 0.000 0.850 254 R HN 0.507 nan 8.270 nan 0.000 0.433 255 E N 0.698 120.958 120.200 0.099 0.000 2.153 255 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 255 E C 1.707 178.337 176.600 0.051 0.000 0.988 255 E CA 1.273 57.733 56.400 0.101 0.000 0.811 255 E CB -0.178 29.637 29.700 0.191 0.000 0.746 255 E HN 0.451 nan 8.360 nan 0.000 0.466 256 L N -1.095 120.148 121.223 0.033 0.000 2.554 256 L HA 0.200 4.540 4.340 -0.000 0.000 0.226 256 L C 1.393 178.272 176.870 0.015 0.000 1.137 256 L CA 0.414 55.261 54.840 0.012 0.000 0.863 256 L CB -0.129 41.928 42.059 -0.003 0.000 0.985 256 L HN 0.434 nan 8.230 nan 0.000 0.451 257 G N 0.692 109.506 108.800 0.023 0.000 2.147 257 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 257 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 257 G C 0.072 174.984 174.900 0.019 0.000 1.005 257 G CA -0.200 44.912 45.100 0.020 0.000 0.713 257 G HN 0.227 nan 8.290 nan 0.000 0.515 258 L N 0.583 121.819 121.223 0.022 0.000 2.276 258 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 258 L C 1.196 178.082 176.870 0.027 0.000 1.061 258 L CA -0.876 53.978 54.840 0.023 0.000 0.807 258 L CB 0.928 43.001 42.059 0.023 0.000 1.177 258 L HN 0.109 nan 8.230 nan 0.000 0.429 259 R N 2.389 122.905 120.500 0.028 0.000 2.438 259 R HA 0.439 4.778 4.340 -0.000 0.000 0.287 259 R C -0.882 175.439 176.300 0.034 0.000 1.077 259 R CA -0.531 55.587 56.100 0.029 0.000 1.034 259 R CB 1.356 31.672 30.300 0.027 0.000 0.993 259 R HN 0.314 nan 8.270 nan 0.000 0.459 260 V N 5.174 125.108 119.914 0.033 0.000 2.409 260 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 260 V C -1.374 174.742 176.094 0.038 0.000 1.020 260 V CA -1.226 61.096 62.300 0.037 0.000 0.848 260 V CB 1.896 33.740 31.823 0.034 0.000 0.990 260 V HN 0.806 nan 8.190 nan 0.000 0.430 261 P HA 0.135 nan 4.420 nan 0.000 0.261 261 P C 0.766 178.104 177.300 0.063 0.000 1.268 261 P CA 0.096 63.230 63.100 0.057 0.000 0.833 261 P CB 0.827 32.566 31.700 0.065 0.000 1.231 262 E N 0.842 121.071 120.200 0.049 0.000 2.114 262 E HA -0.182 4.167 4.350 -0.000 0.000 0.199 262 E C 1.444 178.075 176.600 0.053 0.000 1.008 262 E CA 1.727 58.154 56.400 0.045 0.000 0.810 262 E CB -0.350 29.370 29.700 0.033 0.000 0.739 262 E HN 0.347 nan 8.360 nan 0.000 0.456 263 D N -1.314 119.118 120.400 0.053 0.000 2.394 263 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 263 D C 0.028 176.374 176.300 0.076 0.000 0.990 263 D CA 0.059 54.093 54.000 0.057 0.000 0.902 263 D CB 0.498 41.323 40.800 0.042 0.000 1.038 263 D HN 0.030 nan 8.370 nan 0.000 0.499 264 L N 0.489 121.751 121.223 0.066 0.000 2.410 264 L HA 0.415 4.755 4.340 -0.000 0.000 0.270 264 L C -1.026 175.867 176.870 0.038 0.000 0.983 264 L CA -0.372 54.501 54.840 0.056 0.000 0.822 264 L CB 2.342 44.422 42.059 0.035 0.000 1.285 264 L HN -0.340 nan 8.230 nan 0.000 0.409 265 S N 5.159 120.853 115.700 -0.011 0.000 2.541 265 S HA 0.753 5.223 4.470 -0.000 0.000 0.283 265 S C -0.502 174.073 174.600 -0.041 0.000 1.196 265 S CA -0.336 57.837 58.200 -0.044 0.000 1.062 265 S CB 0.772 63.867 63.200 -0.175 0.000 1.009 265 S HN 0.497 nan 8.310 nan 0.000 0.502 266 I N 3.165 123.743 120.570 0.013 0.000 2.534 266 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 266 I C -0.938 175.228 176.117 0.082 0.000 1.077 266 I CA -0.443 60.882 61.300 0.041 0.000 1.051 266 I CB 1.765 39.786 38.000 0.036 0.000 1.234 266 I HN 0.506 nan 8.210 nan 0.000 0.425 267 I N 4.855 125.508 120.570 0.138 0.000 2.498 267 I HA 0.734 4.904 4.170 -0.000 0.000 0.290 267 I C 0.092 176.367 176.117 0.263 0.000 1.032 267 I CA -0.073 61.335 61.300 0.180 0.000 1.073 267 I CB 1.710 39.820 38.000 0.185 0.000 1.251 267 I HN 0.655 nan 8.210 nan 0.000 0.426 268 G N 5.214 114.138 108.800 0.206 0.000 2.736 268 G HA2 0.418 4.377 3.960 -0.000 0.000 0.229 268 G HA3 0.418 4.377 3.960 -0.000 0.000 0.229 268 G C -1.991 173.115 174.900 0.344 0.000 1.380 268 G CA -0.402 44.840 45.100 0.235 0.000 1.040 268 G HN 0.599 nan 8.290 nan 0.000 0.568 269 Y N -1.003 119.391 120.300 0.157 0.000 2.390 269 Y HA 0.405 4.955 4.550 -0.001 0.000 0.324 269 Y C -0.454 175.514 175.900 0.113 0.000 1.151 269 Y CA -0.487 57.711 58.100 0.163 0.000 1.053 269 Y CB 2.008 40.601 38.460 0.222 0.000 1.277 269 Y HN 0.640 nan 8.280 nan 0.000 0.432 270 D N 1.744 122.345 120.400 0.336 0.000 3.302 270 D HA -0.202 4.438 4.640 -0.000 0.000 0.175 270 D C -0.151 176.247 176.300 0.163 0.000 0.619 270 D CA 1.030 55.210 54.000 0.300 0.000 0.807 270 D CB -0.967 40.019 40.800 0.310 0.000 1.521 270 D HN 0.561 nan 8.370 nan 0.000 0.525 271 N N 1.055 119.813 118.700 0.096 0.000 2.714 271 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 271 N C -0.427 175.114 175.510 0.052 0.000 1.024 271 N CA 1.532 54.612 53.050 0.050 0.000 0.726 271 N CB -1.029 37.469 38.487 0.018 0.000 0.908 271 N HN 0.571 nan 8.380 nan 0.000 0.542 272 T N -2.824 111.770 114.554 0.068 0.000 2.802 272 T HA 0.261 4.611 4.350 -0.000 0.000 0.305 272 T C -1.215 173.487 174.700 0.004 0.000 1.053 272 T CA -0.838 61.285 62.100 0.039 0.000 1.058 272 T CB 0.945 69.847 68.868 0.057 0.000 0.988 272 T HN -0.049 nan 8.240 nan 0.000 0.539 273 P HA 0.006 nan 4.420 nan 0.000 0.218 273 P C 1.680 178.972 177.300 -0.013 0.000 1.148 273 P CA 0.787 63.869 63.100 -0.030 0.000 0.822 273 P CB -0.119 31.548 31.700 -0.055 0.000 0.784 274 L N -0.993 120.227 121.223 -0.004 0.000 2.046 274 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 274 L C 2.441 179.319 176.870 0.012 0.000 1.077 274 L CA 1.672 56.516 54.840 0.006 0.000 0.747 274 L CB -1.243 40.826 42.059 0.017 0.000 0.896 274 L HN -0.038 nan 8.230 nan 0.000 0.432 275 A N -0.550 122.282 122.820 0.020 0.000 2.019 275 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 275 A C 2.163 179.755 177.584 0.013 0.000 1.164 275 A CA 1.347 53.398 52.037 0.023 0.000 0.644 275 A CB -0.372 18.648 19.000 0.033 0.000 0.805 275 A HN 0.520 nan 8.150 nan 0.000 0.449 276 Q N 0.172 119.975 119.800 0.006 0.000 2.378 276 Q HA -0.002 4.338 4.340 -0.000 0.000 0.205 276 Q C 0.768 176.767 176.000 -0.001 0.000 0.954 276 Q CA 0.736 56.539 55.803 -0.000 0.000 0.901 276 Q CB -0.275 28.459 28.738 -0.007 0.000 0.981 276 Q HN 0.788 nan 8.270 nan 0.000 0.483 277 T N -1.845 112.710 114.554 0.001 0.000 2.900 277 T HA 0.122 4.472 4.350 -0.000 0.000 0.307 277 T C 0.820 175.521 174.700 0.003 0.000 1.065 277 T CA -0.559 61.541 62.100 0.000 0.000 1.105 277 T CB 1.476 70.344 68.868 0.000 0.000 0.979 277 T HN 0.029 nan 8.240 nan 0.000 0.544 278 R N 0.740 121.242 120.500 0.002 0.000 2.092 278 R HA 0.013 4.352 4.340 -0.000 0.000 0.231 278 R C 2.073 178.377 176.300 0.006 0.000 1.119 278 R CA 1.337 57.440 56.100 0.004 0.000 0.970 278 R CB -1.273 29.029 30.300 0.002 0.000 0.864 278 R HN 0.687 nan 8.270 nan 0.000 0.440 279 L N 0.021 121.246 121.223 0.004 0.000 2.017 279 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 279 L C 1.974 178.849 176.870 0.008 0.000 1.073 279 L CA 1.870 56.713 54.840 0.005 0.000 0.745 279 L CB -0.270 41.790 42.059 0.003 0.000 0.894 279 L HN 0.309 nan 8.230 nan 0.000 0.432 280 I N -1.269 119.307 120.570 0.009 0.000 2.429 280 I HA -0.078 4.092 4.170 -0.000 0.000 0.247 280 I C 0.714 176.841 176.117 0.017 0.000 1.099 280 I CA 0.606 61.914 61.300 0.014 0.000 1.422 280 I CB -0.218 37.791 38.000 0.014 0.000 1.112 280 I HN 0.370 nan 8.210 nan 0.000 0.430 281 N N 2.117 120.826 118.700 0.014 0.000 2.686 281 N HA -0.206 4.533 4.740 -0.000 0.000 0.261 281 N C -0.452 175.071 175.510 0.021 0.000 1.001 281 N CA 0.332 53.391 53.050 0.015 0.000 0.764 281 N CB -1.029 37.467 38.487 0.015 0.000 0.898 281 N HN 0.268 nan 8.380 nan 0.000 0.544 282 L N 1.137 122.375 121.223 0.024 0.000 2.290 282 L HA 0.226 4.566 4.340 -0.000 0.000 0.284 282 L C 0.332 177.220 176.870 0.029 0.000 1.078 282 L CA -0.300 54.559 54.840 0.032 0.000 0.815 282 L CB 0.609 42.691 42.059 0.038 0.000 1.162 282 L HN 0.210 nan 8.230 nan 0.000 0.435 283 T N 3.003 117.579 114.554 0.037 0.000 2.870 283 T HA 0.248 4.598 4.350 -0.000 0.000 0.300 283 T C 0.098 174.815 174.700 0.029 0.000 0.989 283 T CA 0.243 62.358 62.100 0.025 0.000 1.139 283 T CB 0.836 69.734 68.868 0.051 0.000 0.920 283 T HN 0.715 nan 8.240 nan 0.000 0.537 284 T N 2.386 116.935 114.554 -0.009 0.000 2.769 284 T HA 0.511 4.861 4.350 -0.000 0.000 0.306 284 T C -1.505 173.135 174.700 -0.100 0.000 1.400 284 T CA -0.826 61.272 62.100 -0.004 0.000 1.007 284 T CB 0.805 69.690 68.868 0.028 0.000 1.392 284 T HN 0.279 nan 8.240 nan 0.000 0.500 285 I N 3.536 123.992 120.570 -0.190 0.000 2.325 285 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 285 I C 0.370 176.268 176.117 -0.365 0.000 1.019 285 I CA -0.494 60.560 61.300 -0.411 0.000 1.302 285 I CB 1.041 38.501 38.000 -0.899 0.000 1.401 285 I HN 0.690 nan 8.210 nan 0.000 0.485 286 D N 6.175 126.445 120.400 -0.216 0.000 2.358 286 D HA -0.030 4.610 4.640 -0.000 0.000 0.258 286 D C 0.702 176.950 176.300 -0.086 0.000 1.223 286 D CA -0.032 53.907 54.000 -0.101 0.000 0.886 286 D CB 0.963 41.725 40.800 -0.062 0.000 1.120 286 D HN 0.483 nan 8.370 nan 0.000 0.482 287 D N 2.699 123.124 120.400 0.043 0.000 2.319 287 D HA -0.099 4.541 4.640 -0.000 0.000 0.230 287 D C 0.388 176.784 176.300 0.159 0.000 1.094 287 D CA -0.326 53.786 54.000 0.187 0.000 0.856 287 D CB -0.431 40.606 40.800 0.395 0.000 0.915 287 D HN 0.340 nan 8.370 nan 0.000 0.517 288 N N 0.700 119.456 118.700 0.093 0.000 2.727 288 N HA -0.235 4.504 4.740 -0.000 0.000 0.249 288 N C 0.736 176.313 175.510 0.111 0.000 1.048 288 N CA 0.823 53.921 53.050 0.080 0.000 0.714 288 N CB -1.379 37.152 38.487 0.073 0.000 0.959 288 N HN 0.393 nan 8.380 nan 0.000 0.544 289 S N -1.233 114.547 115.700 0.132 0.000 2.442 289 S HA -0.060 4.410 4.470 -0.000 0.000 0.236 289 S C 2.033 176.679 174.600 0.078 0.000 1.007 289 S CA 0.949 59.234 58.200 0.142 0.000 0.965 289 S CB -0.031 63.259 63.200 0.150 0.000 0.773 289 S HN 0.493 nan 8.310 nan 0.000 0.504 290 I N 2.082 122.684 120.570 0.054 0.000 2.286 290 I HA -0.014 4.156 4.170 -0.000 0.000 0.245 290 I C 2.879 179.040 176.117 0.074 0.000 1.104 290 I CA 1.099 62.423 61.300 0.039 0.000 1.397 290 I CB -0.910 37.094 38.000 0.008 0.000 1.072 290 I HN 0.461 nan 8.210 nan 0.000 0.417 291 G N 0.375 109.217 108.800 0.071 0.000 2.408 291 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.217 291 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.217 291 G C 1.710 176.696 174.900 0.143 0.000 1.150 291 G CA 0.634 45.796 45.100 0.103 0.000 0.776 291 G HN 0.217 nan 8.290 nan 0.000 0.542 292 V N 1.453 121.437 119.914 0.117 0.000 2.307 292 V HA -0.054 4.065 4.120 -0.000 0.000 0.245 292 V C 3.126 179.272 176.094 0.086 0.000 1.045 292 V CA 2.032 64.397 62.300 0.108 0.000 1.024 292 V CB -0.941 30.968 31.823 0.143 0.000 0.651 292 V HN 0.426 nan 8.190 nan 0.000 0.449 293 G N -1.620 107.231 108.800 0.085 0.000 2.422 293 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.218 293 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.218 293 G C 1.532 176.470 174.900 0.064 0.000 1.146 293 G CA 1.113 46.246 45.100 0.055 0.000 0.769 293 G HN 0.549 nan 8.290 nan 0.000 0.547 294 Y N 1.951 122.241 120.300 -0.016 0.000 2.114 294 Y HA -0.121 4.428 4.550 -0.001 0.000 0.284 294 Y C 2.603 178.479 175.900 -0.039 0.000 1.143 294 Y CA 2.218 60.304 58.100 -0.023 0.000 1.135 294 Y CB -0.448 38.003 38.460 -0.015 0.000 0.980 294 Y HN 0.250 nan 8.280 nan 0.000 0.499 295 N N 0.026 118.706 118.700 -0.033 0.000 2.244 295 N HA -0.093 4.646 4.740 -0.000 0.000 0.183 295 N C 1.883 177.278 175.510 -0.193 0.000 1.016 295 N CA 1.143 54.096 53.050 -0.161 0.000 0.866 295 N CB -0.375 38.085 38.487 -0.045 0.000 0.980 295 N HN 0.483 nan 8.380 nan 0.000 0.430 296 A N 0.763 123.514 122.820 -0.115 0.000 1.930 296 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 296 A C 2.269 179.766 177.584 -0.145 0.000 1.175 296 A CA 1.648 53.622 52.037 -0.105 0.000 0.627 296 A CB -0.904 18.074 19.000 -0.038 0.000 0.815 296 A HN 0.317 nan 8.150 nan 0.000 0.443 297 A N -0.160 122.561 122.820 -0.165 0.000 1.873 297 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 297 A C 2.165 179.605 177.584 -0.241 0.000 1.186 297 A CA 1.444 53.367 52.037 -0.189 0.000 0.616 297 A CB -0.614 18.284 19.000 -0.170 0.000 0.823 297 A HN 0.462 nan 8.150 nan 0.000 0.442 298 L N -1.114 119.916 121.223 -0.322 0.000 2.046 298 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 298 L C 2.581 179.285 176.870 -0.276 0.000 1.077 298 L CA 1.194 55.840 54.840 -0.323 0.000 0.747 298 L CB -0.538 41.279 42.059 -0.404 0.000 0.896 298 L HN 0.456 nan 8.230 nan 0.000 0.432 299 L N -0.244 120.828 121.223 -0.250 0.000 2.046 299 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 299 L C 2.321 179.089 176.870 -0.171 0.000 1.077 299 L CA 1.564 56.278 54.840 -0.209 0.000 0.747 299 L CB -0.484 41.467 42.059 -0.180 0.000 0.896 299 L HN 0.110 nan 8.230 nan 0.000 0.432 300 L N -0.911 120.212 121.223 -0.166 0.000 2.046 300 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 300 L C 2.311 179.085 176.870 -0.160 0.000 1.077 300 L CA 1.749 56.498 54.840 -0.153 0.000 0.747 300 L CB -0.595 41.368 42.059 -0.160 0.000 0.896 300 L HN 0.281 nan 8.230 nan 0.000 0.432 301 L N -0.572 120.540 121.223 -0.184 0.000 2.079 301 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 301 L C 1.782 178.581 176.870 -0.118 0.000 1.081 301 L CA 0.834 55.585 54.840 -0.148 0.000 0.752 301 L CB -0.818 41.159 42.059 -0.136 0.000 0.896 301 L HN 0.489 nan 8.230 nan 0.000 0.433 305 D N 1.552 121.963 120.400 0.018 0.000 2.513 305 D HA 0.246 4.886 4.640 -0.000 0.000 0.295 305 D C -1.672 174.638 176.300 0.017 0.000 1.202 305 D CA -1.549 52.465 54.000 0.025 0.000 0.849 305 D CB 1.250 42.068 40.800 0.031 0.000 1.116 305 D HN -0.022 nan 8.370 nan 0.000 0.502 306 P HA -0.113 nan 4.420 nan 0.000 0.223 306 P C 0.589 177.911 177.300 0.036 0.000 1.144 306 P CA 0.803 63.923 63.100 0.033 0.000 0.783 306 P CB 0.670 32.389 31.700 0.032 0.000 0.771 307 E N -0.078 120.139 120.200 0.029 0.000 2.318 307 E HA 0.186 4.536 4.350 -0.000 0.000 0.193 307 E C 1.138 177.754 176.600 0.028 0.000 0.998 307 E CA 0.083 56.499 56.400 0.027 0.000 0.859 307 E CB -0.448 29.265 29.700 0.022 0.000 0.812 307 E HN 0.245 nan 8.360 nan 0.000 0.492 308 A N 2.281 125.116 122.820 0.025 0.000 2.351 308 A HA 0.373 4.692 4.320 -0.000 0.000 0.257 308 A C -2.062 175.541 177.584 0.032 0.000 1.087 308 A CA -1.312 50.738 52.037 0.022 0.000 0.798 308 A CB -0.320 18.688 19.000 0.012 0.000 1.033 308 A HN -0.036 nan 8.150 nan 0.000 0.488 309 P HA -0.046 nan 4.420 nan 0.000 0.265 309 P C -0.744 176.596 177.300 0.067 0.000 1.193 309 P CA 0.323 63.456 63.100 0.055 0.000 0.765 309 P CB 0.243 31.968 31.700 0.041 0.000 0.823 310 H N 5.364 124.438 119.070 0.007 0.000 2.782 310 H HA 0.244 4.800 4.556 -0.000 0.000 0.285 310 H C -1.646 173.686 175.328 0.006 0.000 1.093 310 H CA -1.620 54.431 56.048 0.005 0.000 1.410 310 H CB 0.240 30.009 29.762 0.011 0.000 1.439 310 H HN 0.383 nan 8.280 nan 0.000 0.469 311 P HA 0.098 nan 4.420 nan 0.000 0.277 311 P C -0.365 177.036 177.300 0.168 0.000 1.276 311 P CA -0.569 62.575 63.100 0.073 0.000 0.788 311 P CB 1.267 32.951 31.700 -0.027 0.000 1.114 312 E N 0.353 120.621 120.200 0.113 0.000 2.217 312 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 312 E C -0.286 176.370 176.600 0.093 0.000 1.068 312 E CA -0.391 56.080 56.400 0.119 0.000 0.882 312 E CB 0.088 29.843 29.700 0.091 0.000 1.039 312 E HN 0.185 nan 8.360 nan 0.000 0.418 316 T N 2.976 117.634 114.554 0.172 0.000 2.864 316 T HA 0.499 4.848 4.350 -0.000 0.000 0.299 316 T C -0.197 174.568 174.700 0.108 0.000 1.011 316 T CA -0.432 61.747 62.100 0.132 0.000 0.975 316 T CB 1.899 70.844 68.868 0.129 0.000 0.962 316 T HN -0.037 nan 8.240 nan 0.000 0.448 317 L N 2.988 124.271 121.223 0.100 0.000 2.343 317 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 317 L C 0.474 177.395 176.870 0.085 0.000 1.056 317 L CA -0.791 54.102 54.840 0.088 0.000 0.804 317 L CB 0.978 43.090 42.059 0.088 0.000 1.203 317 L HN 0.374 nan 8.230 nan 0.000 0.440 318 Q N 3.734 123.575 119.800 0.067 0.000 2.286 318 Q HA 0.356 4.695 4.340 -0.000 0.000 0.257 318 Q C -2.224 173.802 176.000 0.044 0.000 0.941 318 Q CA -1.668 54.170 55.803 0.058 0.000 0.912 318 Q CB 1.075 29.839 28.738 0.042 0.000 1.192 318 Q HN 0.321 nan 8.270 nan 0.000 0.410 319 P HA 0.296 nan 4.420 nan 0.000 0.280 319 P C -0.931 176.343 177.300 -0.043 0.000 1.272 319 P CA -0.388 62.710 63.100 -0.004 0.000 0.819 319 P CB 1.266 32.966 31.700 -0.000 0.000 1.122 320 S N -0.476 115.169 115.700 -0.091 0.000 2.550 320 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 320 S C -0.957 173.559 174.600 -0.141 0.000 1.145 320 S CA -0.873 57.271 58.200 -0.094 0.000 0.852 320 S CB 0.826 63.989 63.200 -0.062 0.000 1.119 320 S HN 0.388 nan 8.310 nan 0.000 0.465 321 L N 1.828 122.963 121.223 -0.148 0.000 2.349 321 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 321 L C -1.040 175.736 176.870 -0.157 0.000 1.115 321 L CA -0.184 54.540 54.840 -0.192 0.000 0.820 321 L CB 0.110 42.013 42.059 -0.261 0.000 1.135 321 L HN 0.741 nan 8.230 nan 0.000 0.445 322 I N 5.092 125.575 120.570 -0.145 0.000 2.420 322 I HA 0.291 4.460 4.170 -0.000 0.000 0.282 322 I C -0.377 175.683 176.117 -0.096 0.000 1.019 322 I CA -0.472 60.769 61.300 -0.098 0.000 1.130 322 I CB 1.223 39.183 38.000 -0.066 0.000 1.262 322 I HN 0.623 nan 8.210 nan 0.000 0.454 323 E N 6.742 126.888 120.200 -0.091 0.000 2.194 323 E HA 0.384 4.734 4.350 -0.000 0.000 0.284 323 E C -0.166 176.426 176.600 -0.013 0.000 1.035 323 E CA -0.251 56.115 56.400 -0.057 0.000 0.836 323 E CB 1.734 31.409 29.700 -0.042 0.000 1.070 323 E HN 0.540 nan 8.360 nan 0.000 0.401 324 R N 1.363 121.867 120.500 0.007 0.000 2.721 324 R HA 0.377 4.717 4.340 -0.000 0.000 0.104 324 R C 1.043 177.362 176.300 0.031 0.000 1.052 324 R CA -0.447 55.662 56.100 0.015 0.000 0.852 324 R CB -0.003 30.304 30.300 0.012 0.000 0.799 324 R HN 0.511 nan 8.270 nan 0.000 0.373 325 G N 0.250 109.069 108.800 0.032 0.000 3.453 325 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.263 325 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.263 325 G C 0.647 175.574 174.900 0.045 0.000 1.060 325 G CA 0.088 45.211 45.100 0.037 0.000 0.793 325 G HN 0.546 nan 8.290 nan 0.000 0.532 326 T N -3.120 111.465 114.554 0.051 0.000 3.122 326 T HA 0.319 4.668 4.350 -0.000 0.000 0.250 326 T C 0.498 175.237 174.700 0.065 0.000 1.067 326 T CA -0.373 61.759 62.100 0.053 0.000 0.966 326 T CB -0.144 68.753 68.868 0.049 0.000 1.002 326 T HN 0.031 nan 8.240 nan 0.000 0.542 327 C N 1.191 120.542 119.300 0.085 0.000 2.707 327 C HA 0.980 5.439 4.460 -0.000 0.000 0.313 327 C C 0.080 175.133 174.990 0.104 0.000 1.209 327 C CA -0.654 58.424 59.018 0.100 0.000 1.635 327 C CB 1.262 29.094 27.740 0.153 0.000 2.206 327 C HN 0.791 nan 8.230 nan 0.000 0.485 328 A N 2.812 125.708 122.820 0.126 0.000 2.612 328 A HA 0.913 5.233 4.320 -0.000 0.000 0.293 328 A C -3.091 174.556 177.584 0.104 0.000 1.075 328 A CA -0.955 51.141 52.037 0.097 0.000 0.680 328 A CB 1.152 20.200 19.000 0.079 0.000 1.279 328 A HN 0.607 nan 8.150 nan 0.000 0.411 329 P HA 0.314 nan 4.420 nan 0.000 0.271 329 P C -0.118 177.089 177.300 -0.154 0.000 1.218 329 P CA 0.132 63.186 63.100 -0.076 0.000 0.780 329 P CB 0.472 32.136 31.700 -0.061 0.000 0.901 330 R N 0.000 120.298 120.500 -0.336 0.000 2.786 330 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 330 R CA 0.000 55.890 56.100 -0.350 0.000 0.921 330 R CB 0.000 30.200 30.300 -0.167 0.000 0.687 330 R HN 0.000 nan 8.270 nan 0.000 0.535