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 3okz_1_B DATA FIRST_RESID 48 DATA SEQUENCE KSKSHAIEET KPFSILLXGV DTGSEHRKSK WSGNSDSXIL VTINPKTNKT DATA SEQUENCE TXTSLERDVL IKLSGPKNNG QTGVEAKLNA AYASGGAEXA LXTVQDLLDI DATA SEQUENCE NVDYFXQINX QGLVDLVNAV GGITVTNKFD FPISIAANEP EYKAVVEPGT DATA SEQUENCE HKINGEQALV YSRXRYDDPE GDYGRQKRQR EVIQKVLKKI LALNSISSYK DATA SEQUENCE KILSAVSNNX QTNIEIXXKT IPNLLAYKDS LEHIKSYQLK GEDATLSDGG DATA SEQUENCE SYQILTKKHL LAVQNRIKKE LDKKRSKTLK TSAILYEDYY GLEHHHH 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 48 K HA 0.000 nan 4.320 nan 0.000 0.191 48 K C 0.000 176.604 176.600 0.007 0.000 0.988 48 K CA 0.000 56.303 56.287 0.027 0.000 0.838 48 K CB 0.000 32.512 32.500 0.021 0.000 1.064 49 S N 1.168 116.879 115.700 0.019 0.000 2.448 49 S HA 0.193 4.682 4.470 0.032 0.000 0.279 49 S C 0.569 175.078 174.600 -0.152 0.000 1.195 49 S CA -0.420 57.740 58.200 -0.066 0.000 1.051 49 S CB 0.461 63.633 63.200 -0.046 0.000 0.948 49 S HN 0.137 nan 8.310 nan 0.000 0.493 50 K N 2.680 122.960 120.400 -0.201 0.000 2.555 50 K HA 0.103 4.442 4.320 0.032 0.000 0.193 50 K C 0.789 177.087 176.600 -0.502 0.000 1.032 50 K CA 0.153 56.281 56.287 -0.265 0.000 1.004 50 K CB -0.185 32.211 32.500 -0.173 0.000 0.804 50 K HN 0.390 nan 8.250 nan 0.000 0.496 51 S N 0.694 116.097 115.700 -0.496 0.000 2.565 51 S HA 0.096 4.585 4.470 0.032 0.000 0.274 51 S C -0.107 174.229 174.600 -0.441 0.000 1.309 51 S CA -0.626 57.258 58.200 -0.527 0.000 1.043 51 S CB 0.319 63.095 63.200 -0.707 0.000 0.939 51 S HN 0.331 nan 8.310 nan 0.000 0.504 52 H N 3.330 122.407 119.070 0.011 0.000 2.492 52 H HA 0.384 4.958 4.556 0.031 0.000 0.264 52 H C 1.248 176.643 175.328 0.112 0.000 1.150 52 H CA 0.267 56.361 56.048 0.075 0.000 0.962 52 H CB -0.066 29.720 29.762 0.041 0.000 1.766 52 H HN 0.633 nan 8.280 nan 0.000 0.589 53 A N 0.628 123.583 122.820 0.225 0.000 1.929 53 A HA -0.038 4.301 4.320 0.032 0.000 0.216 53 A C 2.268 180.001 177.584 0.248 0.000 1.176 53 A CA 0.795 52.979 52.037 0.246 0.000 0.628 53 A CB -0.179 18.996 19.000 0.292 0.000 0.816 53 A HN 0.275 nan 8.150 nan 0.000 0.444 54 I N -0.719 119.934 120.570 0.139 0.000 2.206 54 I HA -0.174 4.015 4.170 0.032 0.000 0.239 54 I C 2.301 178.492 176.117 0.124 0.000 1.078 54 I CA 1.309 62.634 61.300 0.042 0.000 1.367 54 I CB -0.526 37.275 38.000 -0.333 0.000 1.078 54 I HN 0.220 nan 8.210 nan 0.000 0.413 55 E N 1.055 121.314 120.200 0.099 0.000 2.253 55 E HA -0.259 4.111 4.350 0.032 0.000 0.202 55 E C 1.293 177.935 176.600 0.069 0.000 1.014 55 E CA 1.330 57.777 56.400 0.078 0.000 0.823 55 E CB -0.219 29.541 29.700 0.100 0.000 0.736 55 E HN 0.527 nan 8.360 nan 0.000 0.478 56 E N -0.681 119.584 120.200 0.108 0.000 2.499 56 E HA 0.104 4.473 4.350 0.032 0.000 0.199 56 E C -0.516 176.135 176.600 0.084 0.000 1.016 56 E CA 0.060 56.511 56.400 0.085 0.000 0.933 56 E CB 0.514 30.274 29.700 0.100 0.000 1.050 56 E HN -0.036 nan 8.360 nan 0.000 0.462 57 T N 1.210 115.818 114.554 0.090 0.000 3.852 57 T HA -0.225 4.144 4.350 0.032 0.000 0.361 57 T C -0.096 174.685 174.700 0.135 0.000 0.759 57 T CA 1.128 63.237 62.100 0.014 0.000 1.899 57 T CB -1.017 67.793 68.868 -0.097 0.000 1.822 57 T HN 0.037 nan 8.240 nan 0.000 0.778 58 K N 1.316 121.884 120.400 0.280 0.000 2.207 58 K HA 0.569 4.909 4.320 0.032 0.000 0.255 58 K C -2.629 174.218 176.600 0.411 0.000 0.941 58 K CA -2.378 54.067 56.287 0.263 0.000 0.825 58 K CB 1.141 33.758 32.500 0.195 0.000 1.119 58 K HN -0.143 nan 8.250 nan 0.000 0.430 59 P HA 0.007 nan 4.420 nan 0.000 0.267 59 P C -1.073 176.417 177.300 0.317 0.000 1.195 59 P CA 0.320 63.596 63.100 0.293 0.000 0.773 59 P CB 0.182 31.969 31.700 0.145 0.000 0.837 60 F N -1.337 118.618 119.950 0.010 0.000 2.869 60 F HA 0.803 5.342 4.527 0.019 0.000 0.325 60 F C -1.257 174.545 175.800 0.003 0.000 1.184 60 F CA -1.064 56.952 58.000 0.025 0.000 0.951 60 F CB 1.072 40.136 39.000 0.107 0.000 1.421 60 F HN 0.302 nan 8.300 nan 0.000 0.501 61 S N 1.215 116.975 115.700 0.100 0.000 2.536 61 S HA 0.758 5.247 4.470 0.032 0.000 0.271 61 S C -1.527 173.190 174.600 0.194 0.000 1.134 61 S CA -0.618 57.551 58.200 -0.052 0.000 0.897 61 S CB 1.724 64.915 63.200 -0.016 0.000 1.094 61 S HN 1.157 nan 8.310 nan 0.000 0.473 62 I N 2.267 122.897 120.570 0.100 0.000 2.647 62 I HA 0.565 4.754 4.170 0.032 0.000 0.295 62 I C -1.697 174.493 176.117 0.122 0.000 1.078 62 I CA -1.458 59.965 61.300 0.206 0.000 1.048 62 I CB 1.825 39.986 38.000 0.269 0.000 1.239 62 I HN 0.781 nan 8.210 nan 0.000 0.421 63 L N 8.216 129.546 121.223 0.178 0.000 2.302 63 L HA 0.434 4.794 4.340 0.032 0.000 0.285 63 L C -0.815 176.145 176.870 0.150 0.000 1.090 63 L CA 0.279 55.225 54.840 0.176 0.000 0.866 63 L CB 0.502 42.711 42.059 0.249 0.000 1.244 63 L HN 0.626 nan 8.230 nan 0.000 0.435 67 V N 1.254 121.175 119.914 0.011 0.000 2.680 67 V HA 0.606 4.745 4.120 0.032 0.000 0.309 67 V C -0.671 175.403 176.094 -0.034 0.000 1.052 67 V CA -0.680 61.579 62.300 -0.068 0.000 0.908 67 V CB 2.269 34.104 31.823 0.020 0.000 1.001 67 V HN 0.815 nan 8.190 nan 0.000 0.431 68 D N 1.926 122.300 120.400 -0.043 0.000 2.514 68 D HA 0.181 4.841 4.640 0.032 0.000 0.267 68 D C 1.084 177.400 176.300 0.027 0.000 1.165 68 D CA -0.223 53.774 54.000 -0.005 0.000 0.958 68 D CB 0.664 41.465 40.800 0.003 0.000 0.992 68 D HN 0.687 nan 8.370 nan 0.000 0.506 69 T N 0.989 115.543 114.554 0.001 0.000 4.036 69 T HA 0.338 4.707 4.350 0.032 0.000 0.251 69 T C 1.091 175.838 174.700 0.078 0.000 0.981 69 T CA -0.086 62.036 62.100 0.038 0.000 0.945 69 T CB -1.090 67.702 68.868 -0.127 0.000 1.186 69 T HN 0.545 nan 8.240 nan 0.000 0.658 70 G N 0.903 109.745 108.800 0.070 0.000 2.955 70 G HA2 -0.245 3.734 3.960 0.032 0.000 0.604 70 G HA3 -0.245 3.734 3.960 0.032 0.000 0.604 70 G C 0.733 175.655 174.900 0.036 0.000 1.572 70 G CA -0.384 44.748 45.100 0.053 0.000 1.016 70 G HN 0.434 nan 8.290 nan 0.000 0.569 71 S N 0.426 116.131 115.700 0.010 0.000 2.440 71 S HA -0.007 4.482 4.470 0.032 0.000 0.238 71 S C 0.846 175.368 174.600 -0.130 0.000 1.010 71 S CA 2.148 60.330 58.200 -0.030 0.000 0.972 71 S CB -0.052 63.128 63.200 -0.033 0.000 0.774 71 S HN 0.607 nan 8.310 nan 0.000 0.501 72 E N 1.027 121.150 120.200 -0.128 0.000 2.191 72 E HA 0.387 4.756 4.350 0.032 0.000 0.263 72 E C -0.929 175.572 176.600 -0.166 0.000 0.881 72 E CA -0.577 55.689 56.400 -0.223 0.000 0.757 72 E CB 1.005 30.630 29.700 -0.125 0.000 1.147 72 E HN 0.446 nan 8.360 nan 0.000 0.414 73 H N 1.248 120.273 119.070 -0.075 0.000 2.716 73 H HA 0.611 5.187 4.556 0.034 0.000 0.260 73 H C 0.083 175.363 175.328 -0.081 0.000 1.280 73 H CA -0.688 55.295 56.048 -0.107 0.000 1.506 73 H CB 0.662 30.286 29.762 -0.230 0.000 1.514 73 H HN 0.392 nan 8.280 nan 0.000 0.502 74 R N 0.570 121.101 120.500 0.052 0.000 4.770 74 R HA 0.173 4.532 4.340 0.032 0.000 0.106 74 R C 1.415 177.749 176.300 0.055 0.000 0.672 74 R CA -0.591 55.543 56.100 0.056 0.000 1.062 74 R CB -0.246 30.060 30.300 0.009 0.000 1.509 74 R HN 0.038 nan 8.270 nan 0.000 0.407 75 K N 1.508 121.929 120.400 0.035 0.000 2.360 75 K HA 0.039 4.379 4.320 0.032 0.000 0.201 75 K C 0.278 176.909 176.600 0.052 0.000 1.046 75 K CA 1.293 57.602 56.287 0.037 0.000 0.940 75 K CB 0.096 32.610 32.500 0.023 0.000 0.748 75 K HN 0.146 nan 8.250 nan 0.000 0.465 76 S N -0.343 115.397 115.700 0.066 0.000 3.101 76 S HA 0.150 4.639 4.470 0.032 0.000 0.252 76 S C 0.289 174.963 174.600 0.123 0.000 0.920 76 S CA -0.580 57.672 58.200 0.088 0.000 1.158 76 S CB 0.676 63.920 63.200 0.074 0.000 1.125 76 S HN 0.083 nan 8.310 nan 0.000 0.608 77 K N 1.394 121.863 120.400 0.114 0.000 2.316 77 K HA -0.241 4.098 4.320 0.032 0.000 0.197 77 K C -0.267 176.320 176.600 -0.021 0.000 0.736 77 K CA 2.160 58.495 56.287 0.080 0.000 1.105 77 K CB -0.807 31.793 32.500 0.167 0.000 1.063 77 K HN 0.561 nan 8.250 nan 0.000 0.624 78 W N 2.162 123.534 121.300 0.120 0.000 1.928 78 W HA 0.286 4.966 4.660 0.033 0.000 0.341 78 W C -0.082 176.550 176.519 0.189 0.000 0.789 78 W CA -0.214 57.229 57.345 0.163 0.000 1.680 78 W CB 0.350 29.916 29.460 0.176 0.000 1.882 78 W HN 0.146 nan 8.180 nan 0.000 0.315 79 S N 0.206 116.090 115.700 0.307 0.000 2.540 79 S HA 0.958 5.448 4.470 0.032 0.000 0.275 79 S C -0.044 174.722 174.600 0.277 0.000 1.123 79 S CA -0.174 58.181 58.200 0.258 0.000 0.907 79 S CB 2.523 65.804 63.200 0.134 0.000 1.081 79 S HN 0.591 nan 8.310 nan 0.000 0.476 80 G N 2.066 111.069 108.800 0.339 0.000 2.104 80 G HA2 0.147 4.126 3.960 0.032 0.000 0.055 80 G HA3 0.147 4.126 3.960 0.032 0.000 0.055 80 G C -1.705 173.370 174.900 0.292 0.000 0.815 80 G CA -0.509 44.742 45.100 0.252 0.000 1.125 80 G HN 0.814 nan 8.290 nan 0.000 0.379 81 N N 0.656 119.464 118.700 0.179 0.000 2.287 81 N HA 0.537 5.297 4.740 0.032 0.000 0.289 81 N C -0.536 174.899 175.510 -0.125 0.000 1.066 81 N CA 0.187 53.290 53.050 0.089 0.000 0.841 81 N CB 2.106 40.628 38.487 0.058 0.000 1.599 81 N HN 0.797 nan 8.380 nan 0.000 0.476 82 S N 0.192 115.775 115.700 -0.195 0.000 2.455 82 S HA 0.097 4.586 4.470 0.032 0.000 0.278 82 S C 0.423 174.951 174.600 -0.120 0.000 1.216 82 S CA -0.381 57.652 58.200 -0.278 0.000 1.055 82 S CB 1.038 64.120 63.200 -0.197 0.000 0.939 82 S HN 0.550 nan 8.310 nan 0.000 0.494 83 D N 2.045 122.379 120.400 -0.111 0.000 2.395 83 D HA 0.317 4.976 4.640 0.032 0.000 0.226 83 D C 0.184 176.448 176.300 -0.060 0.000 1.146 83 D CA 0.177 54.133 54.000 -0.074 0.000 0.830 83 D CB 0.170 40.927 40.800 -0.072 0.000 0.958 83 D HN 0.559 nan 8.370 nan 0.000 0.501 87 L N 6.165 127.412 121.223 0.040 0.000 2.280 87 L HA 0.720 5.079 4.340 0.032 0.000 0.287 87 L C -1.069 175.804 176.870 0.006 0.000 1.023 87 L CA -0.610 54.247 54.840 0.028 0.000 0.819 87 L CB 1.457 43.528 42.059 0.021 0.000 1.212 87 L HN 0.460 nan 8.230 nan 0.000 0.420 88 V N 3.685 123.588 119.914 -0.019 0.000 2.472 88 V HA 0.500 4.640 4.120 0.032 0.000 0.290 88 V C 0.436 176.439 176.094 -0.152 0.000 1.037 88 V CA -0.569 61.688 62.300 -0.070 0.000 0.908 88 V CB 1.805 33.575 31.823 -0.089 0.000 0.985 88 V HN 0.861 nan 8.190 nan 0.000 0.454 89 T N 2.449 116.908 114.554 -0.159 0.000 2.786 89 T HA 0.770 5.139 4.350 0.032 0.000 0.283 89 T C -0.929 173.606 174.700 -0.274 0.000 0.992 89 T CA -0.474 61.496 62.100 -0.217 0.000 0.954 89 T CB 0.845 69.648 68.868 -0.108 0.000 0.934 89 T HN 0.235 nan 8.240 nan 0.000 0.440 90 I N 4.192 124.463 120.570 -0.499 0.000 2.378 90 I HA 0.460 4.649 4.170 0.032 0.000 0.291 90 I C 0.033 176.053 176.117 -0.161 0.000 0.992 90 I CA -0.652 60.406 61.300 -0.403 0.000 1.154 90 I CB 1.634 39.190 38.000 -0.740 0.000 1.315 90 I HN 0.665 nan 8.210 nan 0.000 0.448 91 N N 8.195 126.901 118.700 0.010 0.000 2.569 91 N HA 0.341 5.101 4.740 0.032 0.000 0.254 91 N C -2.119 173.476 175.510 0.141 0.000 1.004 91 N CA -1.863 51.244 53.050 0.095 0.000 0.904 91 N CB 2.474 40.984 38.487 0.038 0.000 1.165 91 N HN 0.239 nan 8.380 nan 0.000 0.513 92 P HA -0.102 nan 4.420 nan 0.000 0.221 92 P C 1.083 178.396 177.300 0.023 0.000 1.150 92 P CA 0.860 64.016 63.100 0.093 0.000 0.800 92 P CB 0.915 32.584 31.700 -0.051 0.000 0.787 93 K N 0.689 121.114 120.400 0.043 0.000 1.991 93 K HA -0.078 4.262 4.320 0.032 0.000 0.207 93 K C 2.016 178.615 176.600 -0.001 0.000 1.045 93 K CA 2.280 58.577 56.287 0.016 0.000 0.937 93 K CB -0.499 32.020 32.500 0.030 0.000 0.720 93 K HN 0.123 nan 8.250 nan 0.000 0.438 94 T N -1.490 113.067 114.554 0.004 0.000 3.113 94 T HA -0.027 4.343 4.350 0.032 0.000 0.256 94 T C 0.299 174.974 174.700 -0.043 0.000 1.131 94 T CA 0.485 62.578 62.100 -0.013 0.000 1.074 94 T CB -0.465 68.402 68.868 -0.001 0.000 0.944 94 T HN 0.488 nan 8.240 nan 0.000 0.516 95 N N 0.995 119.669 118.700 -0.043 0.000 2.608 95 N HA -0.204 4.556 4.740 0.032 0.000 0.273 95 N C -0.732 174.707 175.510 -0.119 0.000 1.133 95 N CA 0.907 53.897 53.050 -0.100 0.000 0.726 95 N CB -1.271 37.101 38.487 -0.193 0.000 0.890 95 N HN 0.851 nan 8.380 nan 0.000 0.548 96 K N 0.524 120.908 120.400 -0.026 0.000 2.578 96 K HA 0.530 4.869 4.320 0.032 0.000 0.269 96 K C -1.552 175.063 176.600 0.025 0.000 0.941 96 K CA -0.599 55.700 56.287 0.021 0.000 0.847 96 K CB 1.211 33.727 32.500 0.027 0.000 1.397 96 K HN 0.162 nan 8.250 nan 0.000 0.422 97 T N 1.463 116.042 114.554 0.042 0.000 2.900 97 T HA 0.547 4.917 4.350 0.032 0.000 0.295 97 T C -0.734 173.985 174.700 0.032 0.000 1.044 97 T CA -0.689 61.414 62.100 0.005 0.000 0.995 97 T CB 1.689 70.550 68.868 -0.011 0.000 1.072 97 T HN 0.745 nan 8.240 nan 0.000 0.473 101 S N 3.137 118.895 115.700 0.096 0.000 2.564 101 S HA 0.495 4.984 4.470 0.032 0.000 0.278 101 S C 0.217 174.873 174.600 0.093 0.000 1.333 101 S CA -0.574 57.677 58.200 0.085 0.000 1.048 101 S CB 0.249 63.503 63.200 0.091 0.000 0.900 101 S HN 0.473 nan 8.310 nan 0.000 0.505 102 L N 2.722 123.994 121.223 0.082 0.000 2.276 102 L HA 0.418 4.777 4.340 0.032 0.000 0.286 102 L C 0.185 177.113 176.870 0.095 0.000 1.024 102 L CA -0.853 54.038 54.840 0.085 0.000 0.826 102 L CB 0.938 43.037 42.059 0.066 0.000 1.211 102 L HN 0.515 nan 8.230 nan 0.000 0.422 103 E N 3.023 123.304 120.200 0.136 0.000 2.465 103 E HA -0.078 4.292 4.350 0.032 0.000 0.260 103 E C 1.193 177.834 176.600 0.067 0.000 0.980 103 E CA 0.251 56.733 56.400 0.137 0.000 0.927 103 E CB 0.734 30.579 29.700 0.243 0.000 0.934 103 E HN 0.550 nan 8.360 nan 0.000 0.459 104 R N 2.795 123.304 120.500 0.015 0.000 2.189 104 R HA -0.014 4.345 4.340 0.032 0.000 0.218 104 R C -0.001 176.287 176.300 -0.020 0.000 1.074 104 R CA 1.084 57.182 56.100 -0.004 0.000 0.991 104 R CB 0.121 30.402 30.300 -0.033 0.000 0.883 104 R HN 0.290 nan 8.270 nan 0.000 0.457 105 D N 1.245 121.627 120.400 -0.031 0.000 2.370 105 D HA 0.113 4.773 4.640 0.032 0.000 0.230 105 D C -0.565 175.758 176.300 0.038 0.000 1.143 105 D CA 0.018 53.981 54.000 -0.061 0.000 0.834 105 D CB 0.661 41.406 40.800 -0.092 0.000 0.944 105 D HN -0.031 nan 8.370 nan 0.000 0.504 106 V N 1.910 121.868 119.914 0.072 0.000 2.427 106 V HA 0.034 4.173 4.120 0.032 0.000 0.268 106 V C 0.457 176.630 176.094 0.132 0.000 1.046 106 V CA -0.781 61.585 62.300 0.110 0.000 0.970 106 V CB 1.100 32.983 31.823 0.099 0.000 1.001 106 V HN 0.073 nan 8.190 nan 0.000 0.476 107 L N 7.495 128.815 121.223 0.162 0.000 2.462 107 L HA 0.423 4.783 4.340 0.032 0.000 0.272 107 L C -0.349 176.570 176.870 0.082 0.000 1.166 107 L CA 1.078 56.008 54.840 0.151 0.000 0.880 107 L CB -0.002 42.066 42.059 0.015 0.000 1.142 107 L HN 0.661 nan 8.230 nan 0.000 0.473 108 I N 4.035 124.656 120.570 0.084 0.000 2.908 108 I HA 0.258 4.447 4.170 0.032 0.000 0.300 108 I C -1.119 175.030 176.117 0.052 0.000 1.385 108 I CA -0.961 60.374 61.300 0.059 0.000 1.004 108 I CB 1.654 39.688 38.000 0.058 0.000 1.309 108 I HN 0.502 nan 8.210 nan 0.000 0.449 109 K N 8.022 128.445 120.400 0.038 0.000 2.219 109 K HA 0.323 4.662 4.320 0.032 0.000 0.280 109 K C -0.793 175.823 176.600 0.027 0.000 1.104 109 K CA -0.419 55.886 56.287 0.030 0.000 0.925 109 K CB -0.073 32.441 32.500 0.022 0.000 1.261 109 K HN 0.628 nan 8.250 nan 0.000 0.445 110 L N 2.921 124.162 121.223 0.030 0.000 2.678 110 L HA -0.086 4.273 4.340 0.032 0.000 0.285 110 L C 0.502 177.379 176.870 0.011 0.000 1.233 110 L CA 0.601 55.455 54.840 0.024 0.000 0.920 110 L CB 0.025 42.100 42.059 0.026 0.000 1.176 110 L HN 0.522 nan 8.230 nan 0.000 0.495 111 S N 1.531 117.234 115.700 0.005 0.000 2.565 111 S HA 0.869 5.358 4.470 0.032 0.000 0.290 111 S C 0.369 174.960 174.600 -0.016 0.000 1.150 111 S CA -0.165 58.032 58.200 -0.005 0.000 1.058 111 S CB 1.997 65.192 63.200 -0.008 0.000 1.032 111 S HN 0.911 nan 8.310 nan 0.000 0.510 112 G N 1.777 110.565 108.800 -0.021 0.000 2.340 112 G HA2 0.484 4.464 3.960 0.032 0.000 0.299 112 G HA3 0.484 4.464 3.960 0.032 0.000 0.299 112 G C -3.402 171.480 174.900 -0.030 0.000 1.291 112 G CA -0.835 44.246 45.100 -0.031 0.000 0.841 112 G HN 0.491 nan 8.290 nan 0.000 0.500 113 P HA 0.148 nan 4.420 nan 0.000 0.266 113 P C 0.302 177.589 177.300 -0.022 0.000 1.195 113 P CA -0.019 63.062 63.100 -0.031 0.000 0.768 113 P CB 1.585 33.264 31.700 -0.036 0.000 0.838 114 K N 3.162 123.550 120.400 -0.019 0.000 2.218 114 K HA -0.180 4.159 4.320 0.032 0.000 0.205 114 K C 0.907 177.500 176.600 -0.012 0.000 1.046 114 K CA 1.326 57.605 56.287 -0.014 0.000 0.933 114 K CB -0.533 31.960 32.500 -0.013 0.000 0.728 114 K HN 0.549 nan 8.250 nan 0.000 0.454 115 N N 0.957 119.648 118.700 -0.015 0.000 3.105 115 N HA 0.041 4.801 4.740 0.032 0.000 0.256 115 N C -1.454 174.048 175.510 -0.015 0.000 1.174 115 N CA -0.241 52.801 53.050 -0.013 0.000 1.030 115 N CB -0.055 38.424 38.487 -0.013 0.000 1.305 115 N HN 0.056 nan 8.380 nan 0.000 0.509 116 N N 1.053 119.745 118.700 -0.012 0.000 2.648 116 N HA 0.100 4.859 4.740 0.032 0.000 0.272 116 N C 0.708 176.214 175.510 -0.006 0.000 1.118 116 N CA -0.320 52.722 53.050 -0.012 0.000 0.973 116 N CB 1.388 39.864 38.487 -0.019 0.000 1.565 116 N HN 0.462 nan 8.380 nan 0.000 0.542 117 G N 1.254 110.053 108.800 -0.003 0.000 2.499 117 G HA2 -0.256 3.724 3.960 0.032 0.000 0.221 117 G HA3 -0.256 3.724 3.960 0.032 0.000 0.221 117 G C 0.903 175.806 174.900 0.005 0.000 1.109 117 G CA 1.000 46.101 45.100 0.002 0.000 0.749 117 G HN 0.527 nan 8.290 nan 0.000 0.568 118 Q N 0.065 119.868 119.800 0.004 0.000 2.391 118 Q HA 0.059 4.419 4.340 0.032 0.000 0.211 118 Q C 1.126 177.130 176.000 0.008 0.000 0.908 118 Q CA 0.171 55.980 55.803 0.010 0.000 0.920 118 Q CB -0.559 28.187 28.738 0.013 0.000 1.056 118 Q HN 0.298 nan 8.270 nan 0.000 0.523 119 T N 0.878 115.432 114.554 0.001 0.000 2.933 119 T HA 0.233 4.602 4.350 0.032 0.000 0.306 119 T C 1.289 175.990 174.700 0.003 0.000 1.045 119 T CA 1.302 63.401 62.100 -0.002 0.000 1.143 119 T CB 0.466 69.330 68.868 -0.008 0.000 1.003 119 T HN 0.574 nan 8.240 nan 0.000 0.540 120 G N 2.248 111.051 108.800 0.005 0.000 2.417 120 G HA2 -0.289 3.690 3.960 0.032 0.000 0.233 120 G HA3 -0.289 3.690 3.960 0.032 0.000 0.233 120 G C 0.344 175.251 174.900 0.012 0.000 1.103 120 G CA -0.040 45.064 45.100 0.006 0.000 0.647 120 G HN 0.833 nan 8.290 nan 0.000 0.512 121 V N 2.295 122.218 119.914 0.015 0.000 2.673 121 V HA 0.258 4.397 4.120 0.032 0.000 0.303 121 V C 0.912 177.024 176.094 0.031 0.000 1.046 121 V CA 0.339 62.652 62.300 0.022 0.000 1.126 121 V CB 1.277 33.115 31.823 0.025 0.000 0.934 121 V HN 0.455 nan 8.190 nan 0.000 0.487 122 E N 2.674 122.894 120.200 0.033 0.000 2.338 122 E HA 0.584 4.953 4.350 0.032 0.000 0.272 122 E C 0.116 176.762 176.600 0.075 0.000 1.029 122 E CA 0.207 56.633 56.400 0.044 0.000 0.872 122 E CB 1.313 31.029 29.700 0.026 0.000 1.015 122 E HN 0.874 nan 8.360 nan 0.000 0.417 123 A N 3.516 126.399 122.820 0.106 0.000 2.809 123 A HA 0.394 4.734 4.320 0.032 0.000 0.310 123 A C -1.259 176.443 177.584 0.196 0.000 1.138 123 A CA -0.797 51.340 52.037 0.167 0.000 0.610 123 A CB 0.875 19.940 19.000 0.107 0.000 1.432 123 A HN 0.450 nan 8.150 nan 0.000 0.597 124 K N 0.092 120.578 120.400 0.143 0.000 2.174 124 K HA 0.356 4.695 4.320 0.032 0.000 0.275 124 K C 0.852 177.487 176.600 0.059 0.000 1.015 124 K CA -0.516 55.813 56.287 0.070 0.000 0.933 124 K CB 1.296 33.749 32.500 -0.078 0.000 1.025 124 K HN 0.565 nan 8.250 nan 0.000 0.463 125 L N 3.669 124.928 121.223 0.060 0.000 2.129 125 L HA -0.265 4.094 4.340 0.032 0.000 0.212 125 L C 1.708 178.612 176.870 0.056 0.000 1.087 125 L CA 1.969 56.844 54.840 0.059 0.000 0.757 125 L CB -0.637 41.457 42.059 0.060 0.000 0.896 125 L HN 0.723 nan 8.230 nan 0.000 0.434 126 N N -0.191 118.532 118.700 0.038 0.000 2.149 126 N HA -0.169 4.591 4.740 0.032 0.000 0.188 126 N C 1.667 177.218 175.510 0.068 0.000 1.019 126 N CA 1.348 54.421 53.050 0.039 0.000 0.857 126 N CB -0.244 38.244 38.487 0.002 0.000 0.997 126 N HN 0.487 nan 8.380 nan 0.000 0.426 127 A N -0.566 122.288 122.820 0.056 0.000 2.239 127 A HA 0.257 4.597 4.320 0.032 0.000 0.209 127 A C 2.101 179.732 177.584 0.078 0.000 1.171 127 A CA 1.151 53.228 52.037 0.066 0.000 0.768 127 A CB -0.725 18.305 19.000 0.050 0.000 0.790 127 A HN 0.432 nan 8.150 nan 0.000 0.478 128 A N -1.043 121.829 122.820 0.087 0.000 1.872 128 A HA -0.028 4.312 4.320 0.032 0.000 0.214 128 A C 2.055 179.689 177.584 0.084 0.000 1.187 128 A CA 1.457 53.536 52.037 0.069 0.000 0.614 128 A CB -0.730 18.308 19.000 0.063 0.000 0.826 128 A HN 0.621 nan 8.150 nan 0.000 0.442 129 Y N 0.567 120.882 120.300 0.026 0.000 2.109 129 Y HA -0.057 4.512 4.550 0.032 0.000 0.285 129 Y C 2.756 178.683 175.900 0.045 0.000 1.131 129 Y CA 1.337 59.460 58.100 0.039 0.000 1.121 129 Y CB -0.700 37.798 38.460 0.064 0.000 0.987 129 Y HN 0.320 nan 8.280 nan 0.000 0.495 130 A N -0.295 122.712 122.820 0.311 0.000 1.954 130 A HA -0.256 4.084 4.320 0.032 0.000 0.222 130 A C 1.433 179.066 177.584 0.082 0.000 1.199 130 A CA 2.170 54.330 52.037 0.205 0.000 0.657 130 A CB -1.277 17.805 19.000 0.137 0.000 0.823 130 A HN 0.537 nan 8.150 nan 0.000 0.463 131 S N -2.812 112.911 115.700 0.038 0.000 2.269 131 S HA 0.564 5.054 4.470 0.032 0.000 0.194 131 S C 0.241 174.819 174.600 -0.037 0.000 1.547 131 S CA 0.304 58.505 58.200 0.001 0.000 1.186 131 S CB 0.325 63.535 63.200 0.016 0.000 1.069 131 S HN 1.867 nan 8.310 nan 0.000 0.473 132 G N 0.728 109.473 108.800 -0.091 0.000 2.215 132 G HA2 0.385 4.364 3.960 0.032 0.000 0.187 132 G HA3 0.385 4.364 3.960 0.032 0.000 0.187 132 G C 0.808 175.576 174.900 -0.220 0.000 1.039 132 G CA -0.034 44.996 45.100 -0.116 0.000 0.771 132 G HN 1.667 nan 8.290 nan 0.000 0.507 133 G N 0.292 108.877 108.800 -0.359 0.000 2.549 133 G HA2 0.099 4.079 3.960 0.032 0.000 0.338 133 G HA3 0.099 4.079 3.960 0.032 0.000 0.338 133 G C 1.613 176.114 174.900 -0.665 0.000 1.342 133 G CA 2.183 46.890 45.100 -0.655 0.000 0.935 133 G HN 1.813 nan 8.290 nan 0.000 0.534 134 A N -0.698 121.827 122.820 -0.493 0.000 1.858 134 A HA 0.114 4.454 4.320 0.032 0.000 0.216 134 A C 1.556 178.925 177.584 -0.358 0.000 1.190 134 A CA 2.236 54.055 52.037 -0.362 0.000 0.617 134 A CB -0.761 17.908 19.000 -0.551 0.000 0.827 134 A HN 1.123 nan 8.150 nan 0.000 0.443 141 V N 2.432 122.355 119.914 0.014 0.000 2.332 141 V HA -0.230 3.910 4.120 0.032 0.000 0.248 141 V C 2.603 178.701 176.094 0.007 0.000 1.055 141 V CA 2.199 64.511 62.300 0.020 0.000 1.038 141 V CB -0.658 31.183 31.823 0.030 0.000 0.651 141 V HN 0.492 nan 8.190 nan 0.000 0.450 142 Q N -0.416 119.382 119.800 -0.004 0.000 2.002 142 Q HA -0.248 4.111 4.340 0.032 0.000 0.204 142 Q C 2.001 177.996 176.000 -0.008 0.000 0.988 142 Q CA 1.822 57.619 55.803 -0.011 0.000 0.843 142 Q CB -0.332 28.393 28.738 -0.022 0.000 0.908 142 Q HN 0.582 nan 8.270 nan 0.000 0.420 143 D N 0.292 120.688 120.400 -0.007 0.000 2.378 143 D HA -0.094 4.566 4.640 0.032 0.000 0.222 143 D C 1.665 177.967 176.300 0.004 0.000 0.980 143 D CA 0.435 54.433 54.000 -0.003 0.000 0.907 143 D CB 0.121 40.920 40.800 -0.002 0.000 0.899 143 D HN 0.132 nan 8.370 nan 0.000 0.527 144 L N -0.343 120.883 121.223 0.006 0.000 2.121 144 L HA 0.066 4.426 4.340 0.032 0.000 0.200 144 L C 1.748 178.619 176.870 0.001 0.000 1.077 144 L CA 1.368 56.214 54.840 0.011 0.000 0.766 144 L CB -0.575 41.496 42.059 0.019 0.000 0.931 144 L HN -0.096 nan 8.230 nan 0.000 0.452 145 L N -0.219 121.001 121.223 -0.006 0.000 2.492 145 L HA 0.083 4.442 4.340 0.032 0.000 0.223 145 L C 0.226 177.084 176.870 -0.021 0.000 1.132 145 L CA 0.673 55.501 54.840 -0.019 0.000 0.850 145 L CB -0.577 41.469 42.059 -0.021 0.000 0.966 145 L HN 0.427 nan 8.230 nan 0.000 0.454 146 D N 0.801 121.192 120.400 -0.014 0.000 2.760 146 D HA -0.221 4.439 4.640 0.032 0.000 0.244 146 D C -0.505 175.785 176.300 -0.017 0.000 1.123 146 D CA 0.535 54.527 54.000 -0.014 0.000 0.719 146 D CB -0.741 40.051 40.800 -0.014 0.000 1.045 146 D HN 0.293 nan 8.370 nan 0.000 0.426 147 I N 0.457 121.017 120.570 -0.017 0.000 2.828 147 I HA 0.276 4.466 4.170 0.032 0.000 0.295 147 I C -0.885 175.220 176.117 -0.019 0.000 1.459 147 I CA -0.940 60.349 61.300 -0.018 0.000 1.015 147 I CB 1.569 39.558 38.000 -0.018 0.000 1.345 147 I HN 0.041 nan 8.210 nan 0.000 0.449 148 N N 4.627 123.313 118.700 -0.023 0.000 2.444 148 N HA 0.354 5.114 4.740 0.032 0.000 0.271 148 N C -1.065 174.427 175.510 -0.030 0.000 1.069 148 N CA -0.514 52.516 53.050 -0.033 0.000 0.965 148 N CB 1.748 40.210 38.487 -0.042 0.000 1.092 148 N HN 0.167 nan 8.380 nan 0.000 0.476 149 V N 3.428 123.324 119.914 -0.031 0.000 2.353 149 V HA 0.009 4.149 4.120 0.032 0.000 0.264 149 V C 0.645 176.707 176.094 -0.053 0.000 1.049 149 V CA -0.396 61.899 62.300 -0.009 0.000 0.896 149 V CB 0.907 32.742 31.823 0.021 0.000 1.025 149 V HN 0.705 nan 8.190 nan 0.000 0.475 150 D N 3.504 123.861 120.400 -0.071 0.000 2.212 150 D HA -0.141 4.518 4.640 0.032 0.000 0.197 150 D C 0.292 176.299 176.300 -0.488 0.000 1.004 150 D CA 2.191 56.001 54.000 -0.317 0.000 0.864 150 D CB -0.036 40.634 40.800 -0.216 0.000 1.027 150 D HN 0.568 nan 8.370 nan 0.000 0.455 151 Y N -1.550 118.822 120.300 0.121 0.000 2.602 151 Y HA 0.470 5.044 4.550 0.039 0.000 0.330 151 Y C 0.065 176.084 175.900 0.197 0.000 1.114 151 Y CA -1.354 56.812 58.100 0.111 0.000 1.182 151 Y CB 1.189 39.665 38.460 0.027 0.000 1.305 151 Y HN -0.004 nan 8.280 nan 0.000 0.502 155 I N 1.606 122.296 120.570 0.200 0.000 2.548 155 I HA 0.372 4.562 4.170 0.032 0.000 0.287 155 I C -0.590 175.724 176.117 0.327 0.000 1.103 155 I CA -0.982 60.545 61.300 0.379 0.000 1.049 155 I CB 1.691 39.775 38.000 0.140 0.000 1.232 155 I HN 0.751 nan 8.210 nan 0.000 0.429 159 G N 1.707 110.518 108.800 0.020 0.000 2.485 159 G HA2 -0.232 3.748 3.960 0.032 0.000 0.221 159 G HA3 -0.232 3.748 3.960 0.032 0.000 0.221 159 G C 1.187 176.115 174.900 0.046 0.000 1.115 159 G CA 1.346 46.475 45.100 0.048 0.000 0.751 159 G HN 0.284 nan 8.290 nan 0.000 0.567 160 L N 0.619 121.867 121.223 0.041 0.000 2.023 160 L HA 0.072 4.432 4.340 0.032 0.000 0.205 160 L C 2.958 179.848 176.870 0.034 0.000 1.073 160 L CA 1.378 56.239 54.840 0.035 0.000 0.745 160 L CB -0.707 41.368 42.059 0.028 0.000 0.900 160 L HN 0.062 nan 8.230 nan 0.000 0.435 161 V N 0.444 120.382 119.914 0.041 0.000 2.252 161 V HA -0.367 3.773 4.120 0.032 0.000 0.249 161 V C 2.356 178.471 176.094 0.035 0.000 1.056 161 V CA 2.180 64.505 62.300 0.043 0.000 1.022 161 V CB -1.001 30.857 31.823 0.058 0.000 0.641 161 V HN 0.471 nan 8.190 nan 0.000 0.445 162 D N -0.300 120.121 120.400 0.036 0.000 2.104 162 D HA -0.160 4.500 4.640 0.032 0.000 0.194 162 D C 1.939 178.256 176.300 0.029 0.000 0.994 162 D CA 1.254 55.273 54.000 0.032 0.000 0.830 162 D CB -0.449 40.371 40.800 0.034 0.000 0.959 162 D HN 0.341 nan 8.370 nan 0.000 0.452 163 L N 0.655 121.896 121.223 0.030 0.000 1.994 163 L HA -0.146 4.214 4.340 0.032 0.000 0.208 163 L C 2.214 179.097 176.870 0.022 0.000 1.071 163 L CA 1.369 56.226 54.840 0.028 0.000 0.745 163 L CB -0.533 41.543 42.059 0.028 0.000 0.892 163 L HN -0.092 nan 8.230 nan 0.000 0.431 164 V N 0.424 120.349 119.914 0.018 0.000 2.568 164 V HA -0.263 3.877 4.120 0.032 0.000 0.253 164 V C 2.328 178.428 176.094 0.009 0.000 1.072 164 V CA 1.680 63.986 62.300 0.009 0.000 1.084 164 V CB -1.061 30.764 31.823 0.004 0.000 0.676 164 V HN 0.514 nan 8.190 nan 0.000 0.469 165 N N 0.701 119.410 118.700 0.015 0.000 2.148 165 N HA -0.036 4.723 4.740 0.032 0.000 0.186 165 N C 2.052 177.570 175.510 0.014 0.000 1.031 165 N CA 1.611 54.669 53.050 0.014 0.000 0.848 165 N CB -0.671 37.827 38.487 0.018 0.000 1.005 165 N HN 0.426 nan 8.380 nan 0.000 0.427 166 A N 1.390 124.221 122.820 0.019 0.000 1.881 166 A HA -0.201 4.139 4.320 0.032 0.000 0.219 166 A C 2.282 179.877 177.584 0.018 0.000 1.215 166 A CA 2.734 54.782 52.037 0.020 0.000 0.648 166 A CB -1.361 17.655 19.000 0.027 0.000 0.832 166 A HN 0.259 nan 8.150 nan 0.000 0.455 167 V N -2.782 117.144 119.914 0.020 0.000 3.284 167 V HA 0.268 4.407 4.120 0.032 0.000 0.273 167 V C 1.600 177.700 176.094 0.010 0.000 1.178 167 V CA 1.524 63.836 62.300 0.019 0.000 1.177 167 V CB -1.371 30.463 31.823 0.019 0.000 0.793 167 V HN 1.964 nan 8.190 nan 0.000 0.536 168 G N -1.539 107.265 108.800 0.007 0.000 2.175 168 G HA2 0.234 4.213 3.960 0.032 0.000 0.244 168 G HA3 0.234 4.213 3.960 0.032 0.000 0.244 168 G C 1.176 176.076 174.900 -0.001 0.000 0.982 168 G CA 0.120 45.222 45.100 0.003 0.000 0.641 168 G HN 2.503 nan 8.290 nan 0.000 0.527 169 G N -0.896 107.903 108.800 -0.002 0.000 2.603 169 G HA2 0.401 4.381 3.960 0.032 0.000 0.686 169 G HA3 0.401 4.381 3.960 0.032 0.000 0.686 169 G C -0.286 174.601 174.900 -0.020 0.000 1.286 169 G CA -0.133 44.961 45.100 -0.010 0.000 0.871 169 G HN 1.902 nan 8.290 nan 0.000 0.568 170 I N -3.656 116.892 120.570 -0.036 0.000 3.174 170 I HA 0.874 5.063 4.170 0.032 0.000 0.313 170 I C -0.344 175.733 176.117 -0.067 0.000 1.155 170 I CA -1.170 60.099 61.300 -0.052 0.000 0.977 170 I CB 2.330 40.287 38.000 -0.070 0.000 1.248 170 I HN 0.542 nan 8.210 nan 0.000 0.453 171 T N 3.339 117.851 114.554 -0.070 0.000 2.809 171 T HA 0.537 4.906 4.350 0.032 0.000 0.296 171 T C 0.182 174.824 174.700 -0.097 0.000 1.015 171 T CA -0.478 61.582 62.100 -0.066 0.000 0.954 171 T CB 1.199 70.043 68.868 -0.040 0.000 0.950 171 T HN 0.586 nan 8.240 nan 0.000 0.450 172 V N 1.656 121.483 119.914 -0.144 0.000 3.842 172 V HA 0.912 5.051 4.120 0.032 0.000 0.281 172 V C -0.166 175.906 176.094 -0.036 0.000 1.228 172 V CA -0.641 61.542 62.300 -0.195 0.000 0.897 172 V CB 1.377 32.834 31.823 -0.610 0.000 1.257 172 V HN 0.688 nan 8.190 nan 0.000 0.451 173 T N 1.935 116.518 114.554 0.047 0.000 3.798 173 T HA 0.274 4.644 4.350 0.032 0.000 0.339 173 T C -1.026 173.782 174.700 0.181 0.000 0.967 173 T CA -0.335 61.833 62.100 0.113 0.000 1.046 173 T CB 0.484 69.394 68.868 0.070 0.000 1.092 173 T HN 0.832 nan 8.240 nan 0.000 0.465 174 N N 3.070 121.864 118.700 0.156 0.000 2.415 174 N HA 0.076 4.836 4.740 0.032 0.000 0.250 174 N C 1.279 176.823 175.510 0.057 0.000 1.127 174 N CA -0.386 52.756 53.050 0.154 0.000 0.945 174 N CB 0.881 39.417 38.487 0.083 0.000 1.196 174 N HN 0.717 nan 8.380 nan 0.000 0.499 175 K N 2.453 122.834 120.400 -0.033 0.000 2.439 175 K HA -0.018 4.321 4.320 0.032 0.000 0.197 175 K C 0.192 176.584 176.600 -0.346 0.000 1.041 175 K CA 0.527 56.684 56.287 -0.217 0.000 0.970 175 K CB -0.015 32.275 32.500 -0.350 0.000 0.773 175 K HN 0.177 nan 8.250 nan 0.000 0.479 176 F N 2.237 122.027 119.950 -0.267 0.000 2.299 176 F HA 0.119 4.665 4.527 0.032 0.000 0.293 176 F C 1.048 176.641 175.800 -0.344 0.000 1.252 176 F CA -0.502 57.217 58.000 -0.468 0.000 1.160 176 F CB 0.453 38.792 39.000 -1.101 0.000 1.405 176 F HN -0.108 nan 8.300 nan 0.000 0.517 177 D N -1.155 119.179 120.400 -0.110 0.000 2.338 177 D HA 0.074 4.733 4.640 0.032 0.000 0.208 177 D C -0.068 176.307 176.300 0.123 0.000 0.997 177 D CA 0.497 54.542 54.000 0.074 0.000 0.880 177 D CB -0.037 40.893 40.800 0.217 0.000 0.980 177 D HN 0.201 nan 8.370 nan 0.000 0.509 178 F N -0.460 119.557 119.950 0.112 0.000 2.403 178 F HA 0.698 5.245 4.527 0.033 0.000 0.326 178 F C -2.616 173.195 175.800 0.018 0.000 1.099 178 F CA -3.380 54.645 58.000 0.041 0.000 1.036 178 F CB -0.631 38.370 39.000 0.002 0.000 1.336 178 F HN -0.380 nan 8.300 nan 0.000 0.497 179 P HA 0.342 nan 4.420 nan 0.000 0.290 179 P C -0.534 176.779 177.300 0.021 0.000 1.276 179 P CA -0.238 62.887 63.100 0.041 0.000 0.808 179 P CB 0.962 32.692 31.700 0.049 0.000 0.966 180 I N 2.518 123.055 120.570 -0.055 0.000 2.460 180 I HA 0.071 4.260 4.170 0.032 0.000 0.297 180 I C 0.917 177.020 176.117 -0.025 0.000 1.139 180 I CA 0.825 62.068 61.300 -0.097 0.000 1.340 180 I CB -0.463 37.483 38.000 -0.090 0.000 1.444 180 I HN 0.367 nan 8.210 nan 0.000 0.557 181 S N 6.988 122.682 115.700 -0.009 0.000 2.740 181 S HA 0.700 5.190 4.470 0.032 0.000 0.300 181 S C 0.180 174.788 174.600 0.012 0.000 1.147 181 S CA -0.753 57.457 58.200 0.016 0.000 0.871 181 S CB 2.028 65.249 63.200 0.036 0.000 1.173 181 S HN 0.565 nan 8.310 nan 0.000 0.510 182 I N -1.763 118.829 120.570 0.037 0.000 4.620 182 I HA 0.491 4.680 4.170 0.032 0.000 0.347 182 I C 1.447 177.612 176.117 0.079 0.000 1.302 182 I CA -0.133 61.196 61.300 0.049 0.000 1.277 182 I CB -0.051 37.960 38.000 0.019 0.000 1.566 182 I HN 0.577 nan 8.210 nan 0.000 0.547 183 A N 1.989 124.855 122.820 0.077 0.000 1.997 183 A HA -0.117 4.222 4.320 0.032 0.000 0.221 183 A C 2.513 180.128 177.584 0.050 0.000 1.172 183 A CA 2.453 54.534 52.037 0.073 0.000 0.645 183 A CB -0.669 18.361 19.000 0.051 0.000 0.813 183 A HN 0.693 nan 8.150 nan 0.000 0.454 184 A N 0.837 123.679 122.820 0.036 0.000 1.829 184 A HA -0.250 4.089 4.320 0.032 0.000 0.216 184 A C 1.774 179.369 177.584 0.017 0.000 1.207 184 A CA 2.041 54.087 52.037 0.016 0.000 0.622 184 A CB -1.008 17.994 19.000 0.003 0.000 0.846 184 A HN 0.606 nan 8.150 nan 0.000 0.447 185 N N 0.605 119.322 118.700 0.028 0.000 2.364 185 N HA -0.028 4.732 4.740 0.032 0.000 0.183 185 N C -0.229 175.313 175.510 0.054 0.000 1.022 185 N CA 1.273 54.337 53.050 0.023 0.000 0.883 185 N CB -0.027 38.491 38.487 0.052 0.000 0.965 185 N HN 0.679 nan 8.380 nan 0.000 0.438 186 E N -0.363 119.889 120.200 0.087 0.000 2.580 186 E HA 0.117 4.486 4.350 0.032 0.000 0.248 186 E C -2.129 174.544 176.600 0.122 0.000 1.018 186 E CA -1.455 55.025 56.400 0.133 0.000 0.775 186 E CB 1.818 31.661 29.700 0.239 0.000 1.378 186 E HN 0.120 nan 8.360 nan 0.000 0.401 187 P HA -0.151 nan 4.420 nan 0.000 0.231 187 P C 0.359 177.656 177.300 -0.005 0.000 1.158 187 P CA 0.859 63.975 63.100 0.027 0.000 0.763 187 P CB 0.538 32.241 31.700 0.005 0.000 0.805 188 E N 0.126 120.312 120.200 -0.024 0.000 2.017 188 E HA -0.141 4.229 4.350 0.032 0.000 0.193 188 E C 0.234 176.656 176.600 -0.298 0.000 0.997 188 E CA 1.202 57.470 56.400 -0.221 0.000 0.804 188 E CB -0.978 28.490 29.700 -0.387 0.000 0.757 188 E HN 0.402 nan 8.360 nan 0.000 0.448 189 Y N 0.867 121.171 120.300 0.006 0.000 2.477 189 Y HA 0.258 4.827 4.550 0.032 0.000 0.349 189 Y C 0.732 176.637 175.900 0.009 0.000 0.977 189 Y CA -0.277 57.828 58.100 0.009 0.000 1.214 189 Y CB 0.794 39.261 38.460 0.012 0.000 1.124 189 Y HN -0.131 nan 8.280 nan 0.000 0.521 190 K N 1.945 122.403 120.400 0.097 0.000 2.358 190 K HA 0.373 4.713 4.320 0.032 0.000 0.197 190 K C 0.520 177.160 176.600 0.066 0.000 1.025 190 K CA -0.143 56.184 56.287 0.067 0.000 1.104 190 K CB 0.587 33.104 32.500 0.028 0.000 0.855 190 K HN 0.610 nan 8.250 nan 0.000 0.531 191 A N 1.805 124.678 122.820 0.088 0.000 2.425 191 A HA 0.387 4.726 4.320 0.032 0.000 0.249 191 A C 0.372 177.994 177.584 0.063 0.000 1.084 191 A CA -0.414 51.665 52.037 0.070 0.000 0.781 191 A CB 0.300 19.349 19.000 0.083 0.000 1.019 191 A HN 0.085 nan 8.150 nan 0.000 0.490 192 V N -0.258 119.681 119.914 0.042 0.000 3.105 192 V HA 0.880 5.020 4.120 0.032 0.000 0.311 192 V C -0.734 175.370 176.094 0.016 0.000 1.282 192 V CA -0.672 61.647 62.300 0.033 0.000 1.065 192 V CB 1.706 33.542 31.823 0.023 0.000 1.136 192 V HN 0.806 nan 8.190 nan 0.000 0.469 193 V N 1.510 121.424 119.914 -0.000 0.000 2.501 193 V HA 0.443 4.582 4.120 0.032 0.000 0.277 193 V C -0.353 175.667 176.094 -0.124 0.000 1.004 193 V CA -0.447 61.827 62.300 -0.044 0.000 0.862 193 V CB 0.837 32.689 31.823 0.050 0.000 1.035 193 V HN 0.939 nan 8.190 nan 0.000 0.448 194 E N 4.302 124.359 120.200 -0.239 0.000 2.467 194 E HA 0.105 4.475 4.350 0.032 0.000 0.264 194 E C -2.245 174.170 176.600 -0.308 0.000 1.020 194 E CA -1.340 54.902 56.400 -0.262 0.000 0.945 194 E CB 0.355 29.890 29.700 -0.274 0.000 0.942 194 E HN 0.353 nan 8.360 nan 0.000 0.449 195 P HA -0.012 nan 4.420 nan 0.000 0.270 195 P C 0.284 177.618 177.300 0.057 0.000 1.216 195 P CA 1.105 64.190 63.100 -0.026 0.000 0.788 195 P CB 0.344 32.051 31.700 0.011 0.000 0.883 196 G N 0.068 108.929 108.800 0.101 0.000 2.741 196 G HA2 -0.143 3.836 3.960 0.032 0.000 0.222 196 G HA3 -0.143 3.836 3.960 0.032 0.000 0.222 196 G C -0.744 174.323 174.900 0.279 0.000 1.364 196 G CA -0.550 44.654 45.100 0.173 0.000 0.866 196 G HN 0.582 nan 8.290 nan 0.000 0.555 197 T N 1.435 116.104 114.554 0.192 0.000 2.832 197 T HA 0.635 5.004 4.350 0.032 0.000 0.296 197 T C 0.076 174.837 174.700 0.102 0.000 0.968 197 T CA 0.660 62.841 62.100 0.135 0.000 1.107 197 T CB 0.975 69.848 68.868 0.008 0.000 0.916 197 T HN 0.749 nan 8.240 nan 0.000 0.517 198 H N 0.156 119.216 119.070 -0.017 0.000 2.928 198 H HA 0.636 5.212 4.556 0.032 0.000 0.285 198 H C -0.528 174.776 175.328 -0.038 0.000 1.438 198 H CA -0.902 55.135 56.048 -0.020 0.000 1.176 198 H CB 1.359 31.116 29.762 -0.008 0.000 1.864 198 H HN 0.454 nan 8.280 nan 0.000 0.567 199 K N 1.529 121.992 120.400 0.106 0.000 2.316 199 K HA 0.660 4.999 4.320 0.032 0.000 0.251 199 K C -1.134 175.485 176.600 0.033 0.000 0.934 199 K CA -0.619 55.685 56.287 0.029 0.000 0.802 199 K CB 1.583 34.087 32.500 0.007 0.000 1.171 199 K HN 0.632 nan 8.250 nan 0.000 0.426 200 I N 0.065 120.630 120.570 -0.009 0.000 3.264 200 I HA 0.512 4.701 4.170 0.032 0.000 0.315 200 I C -0.756 175.354 176.117 -0.012 0.000 1.154 200 I CA -1.118 60.176 61.300 -0.009 0.000 0.962 200 I CB 2.029 40.009 38.000 -0.033 0.000 1.265 200 I HN 0.730 nan 8.210 nan 0.000 0.463 201 N N 1.306 120.007 118.700 0.001 0.000 2.823 201 N HA 0.348 5.108 4.740 0.032 0.000 0.324 201 N C 0.842 176.358 175.510 0.010 0.000 1.336 201 N CA 0.057 53.111 53.050 0.006 0.000 0.861 201 N CB 0.402 38.899 38.487 0.016 0.000 1.157 201 N HN 0.829 nan 8.380 nan 0.000 0.585 202 G N 0.035 108.847 108.800 0.020 0.000 2.484 202 G HA2 -0.307 3.673 3.960 0.032 0.000 0.215 202 G HA3 -0.307 3.673 3.960 0.032 0.000 0.215 202 G C 1.251 176.177 174.900 0.045 0.000 1.219 202 G CA 1.356 46.473 45.100 0.029 0.000 0.791 202 G HN 0.729 nan 8.290 nan 0.000 0.550 203 E N 0.694 120.929 120.200 0.058 0.000 2.065 203 E HA -0.223 4.146 4.350 0.032 0.000 0.201 203 E C 2.583 179.232 176.600 0.081 0.000 1.016 203 E CA 2.050 58.503 56.400 0.089 0.000 0.818 203 E CB -0.405 29.346 29.700 0.085 0.000 0.749 203 E HN 0.648 nan 8.360 nan 0.000 0.453 204 Q N -0.211 119.624 119.800 0.058 0.000 2.002 204 Q HA -0.215 4.144 4.340 0.032 0.000 0.204 204 Q C 2.339 178.376 176.000 0.062 0.000 0.988 204 Q CA 1.713 57.548 55.803 0.054 0.000 0.843 204 Q CB -0.466 28.291 28.738 0.030 0.000 0.908 204 Q HN 0.423 nan 8.270 nan 0.000 0.420 205 A N 1.227 124.067 122.820 0.033 0.000 1.915 205 A HA -0.262 4.078 4.320 0.032 0.000 0.220 205 A C 2.121 179.752 177.584 0.078 0.000 1.198 205 A CA 1.821 53.877 52.037 0.033 0.000 0.647 205 A CB -0.985 18.013 19.000 -0.003 0.000 0.825 205 A HN 0.389 nan 8.150 nan 0.000 0.456 206 L N 0.061 121.310 121.223 0.044 0.000 1.997 206 L HA -0.188 4.171 4.340 0.032 0.000 0.216 206 L C 2.426 179.280 176.870 -0.026 0.000 1.074 206 L CA 2.452 57.291 54.840 -0.001 0.000 0.763 206 L CB -0.763 41.284 42.059 -0.020 0.000 0.890 206 L HN 0.192 nan 8.230 nan 0.000 0.434 207 V N -1.026 118.889 119.914 0.001 0.000 2.287 207 V HA -0.369 3.770 4.120 0.032 0.000 0.248 207 V C 2.320 178.430 176.094 0.027 0.000 1.053 207 V CA 2.213 64.509 62.300 -0.008 0.000 1.027 207 V CB -1.127 30.721 31.823 0.041 0.000 0.646 207 V HN 0.653 nan 8.190 nan 0.000 0.447 208 Y N 2.163 122.436 120.300 -0.045 0.000 2.151 208 Y HA -0.259 4.311 4.550 0.033 0.000 0.284 208 Y C 2.297 178.172 175.900 -0.043 0.000 1.166 208 Y CA 1.764 59.842 58.100 -0.036 0.000 1.163 208 Y CB -0.100 38.349 38.460 -0.018 0.000 0.974 208 Y HN 0.408 nan 8.280 nan 0.000 0.511 209 S N 0.614 116.375 115.700 0.103 0.000 2.519 209 S HA 0.466 4.956 4.470 0.032 0.000 0.245 209 S C -0.045 174.512 174.600 -0.071 0.000 1.152 209 S CA -0.731 57.474 58.200 0.009 0.000 1.175 209 S CB -0.064 63.188 63.200 0.085 0.000 0.829 209 S HN 0.324 nan 8.310 nan 0.000 0.472 213 Y N 2.604 122.860 120.300 -0.073 0.000 2.446 213 Y HA -0.090 4.480 4.550 0.033 0.000 0.287 213 Y C 1.551 177.416 175.900 -0.058 0.000 1.159 213 Y CA 1.681 59.745 58.100 -0.061 0.000 1.297 213 Y CB -0.132 38.292 38.460 -0.060 0.000 0.974 213 Y HN 0.197 nan 8.280 nan 0.000 0.557 214 D N -1.146 119.261 120.400 0.013 0.000 2.367 214 D HA -0.043 4.617 4.640 0.032 0.000 0.207 214 D C 0.020 176.340 176.300 0.033 0.000 1.034 214 D CA 0.359 54.359 54.000 0.000 0.000 0.861 214 D CB 0.071 40.868 40.800 -0.005 0.000 0.943 214 D HN 0.224 nan 8.370 nan 0.000 0.515 215 D N 1.728 122.118 120.400 -0.017 0.000 2.325 215 D HA 0.039 4.698 4.640 0.032 0.000 0.251 215 D C -1.308 175.074 176.300 0.137 0.000 1.196 215 D CA -1.866 52.204 54.000 0.117 0.000 0.866 215 D CB 1.913 42.755 40.800 0.070 0.000 1.101 215 D HN -0.029 nan 8.370 nan 0.000 0.476 216 P HA -0.146 nan 4.420 nan 0.000 0.221 216 P C 0.617 177.978 177.300 0.102 0.000 1.145 216 P CA 0.900 64.082 63.100 0.138 0.000 0.795 216 P CB 0.429 32.221 31.700 0.153 0.000 0.775 217 E N -0.348 119.919 120.200 0.111 0.000 2.502 217 E HA 0.137 4.506 4.350 0.032 0.000 0.194 217 E C 1.357 177.992 176.600 0.059 0.000 1.062 217 E CA 0.148 56.606 56.400 0.097 0.000 0.867 217 E CB -0.374 29.387 29.700 0.101 0.000 0.888 217 E HN 0.213 nan 8.360 nan 0.000 0.510 218 G N 2.075 110.879 108.800 0.006 0.000 2.594 218 G HA2 -0.455 3.524 3.960 0.032 0.000 0.297 218 G HA3 -0.455 3.524 3.960 0.032 0.000 0.297 218 G C 0.562 175.355 174.900 -0.177 0.000 1.273 218 G CA 0.524 45.567 45.100 -0.094 0.000 0.974 218 G HN 0.413 nan 8.290 nan 0.000 0.552 219 D N -0.949 119.262 120.400 -0.314 0.000 2.384 219 D HA 0.037 4.696 4.640 0.032 0.000 0.222 219 D C 1.903 178.000 176.300 -0.339 0.000 0.976 219 D CA 1.261 55.036 54.000 -0.376 0.000 0.915 219 D CB -0.099 40.426 40.800 -0.460 0.000 0.896 219 D HN 0.418 nan 8.370 nan 0.000 0.523 220 Y N -1.288 118.993 120.300 -0.032 0.000 2.500 220 Y HA 0.326 4.895 4.550 0.032 0.000 0.270 220 Y C 2.293 178.180 175.900 -0.020 0.000 1.134 220 Y CA 0.398 58.487 58.100 -0.017 0.000 1.293 220 Y CB -0.098 38.359 38.460 -0.005 0.000 1.063 220 Y HN 0.004 nan 8.280 nan 0.000 0.534 221 G N -0.281 108.565 108.800 0.077 0.000 2.441 221 G HA2 -0.115 3.864 3.960 0.032 0.000 0.212 221 G HA3 -0.115 3.864 3.960 0.032 0.000 0.212 221 G C 1.799 176.687 174.900 -0.019 0.000 1.164 221 G CA 0.299 45.425 45.100 0.043 0.000 0.811 221 G HN 0.231 nan 8.290 nan 0.000 0.535 222 R N 0.234 120.692 120.500 -0.071 0.000 2.082 222 R HA -0.103 4.256 4.340 0.032 0.000 0.234 222 R C 2.622 178.885 176.300 -0.062 0.000 1.136 222 R CA 1.942 57.973 56.100 -0.116 0.000 0.935 222 R CB -0.489 29.712 30.300 -0.165 0.000 0.842 222 R HN 0.377 nan 8.270 nan 0.000 0.430 223 Q N 0.380 120.165 119.800 -0.025 0.000 2.062 223 Q HA -0.273 4.086 4.340 0.032 0.000 0.209 223 Q C 2.220 178.243 176.000 0.037 0.000 0.996 223 Q CA 2.297 58.114 55.803 0.023 0.000 0.859 223 Q CB -0.194 28.597 28.738 0.089 0.000 0.920 223 Q HN 0.323 nan 8.270 nan 0.000 0.415 224 K N 0.589 121.018 120.400 0.049 0.000 2.089 224 K HA -0.217 4.122 4.320 0.032 0.000 0.210 224 K C 2.030 178.656 176.600 0.043 0.000 1.048 224 K CA 1.507 57.819 56.287 0.043 0.000 0.926 224 K CB 0.037 32.561 32.500 0.040 0.000 0.714 224 K HN 0.073 nan 8.250 nan 0.000 0.448 225 R N -0.072 120.438 120.500 0.017 0.000 2.093 225 R HA -0.057 4.303 4.340 0.032 0.000 0.224 225 R C 2.481 178.861 176.300 0.134 0.000 1.101 225 R CA 1.343 57.483 56.100 0.066 0.000 0.979 225 R CB -0.055 30.106 30.300 -0.232 0.000 0.877 225 R HN 0.334 nan 8.270 nan 0.000 0.441 226 Q N 0.068 119.902 119.800 0.057 0.000 2.096 226 Q HA -0.173 4.187 4.340 0.032 0.000 0.204 226 Q C 2.097 178.135 176.000 0.062 0.000 0.982 226 Q CA 1.442 57.280 55.803 0.058 0.000 0.850 226 Q CB -0.077 28.673 28.738 0.020 0.000 0.901 226 Q HN 0.252 nan 8.270 nan 0.000 0.422 227 R N 0.449 120.981 120.500 0.053 0.000 2.096 227 R HA -0.147 4.213 4.340 0.032 0.000 0.235 227 R C 2.120 178.446 176.300 0.044 0.000 1.127 227 R CA 1.173 57.297 56.100 0.040 0.000 0.968 227 R CB -0.037 30.281 30.300 0.030 0.000 0.861 227 R HN 0.315 nan 8.270 nan 0.000 0.440 228 E N 0.086 120.331 120.200 0.074 0.000 2.153 228 E HA -0.148 4.221 4.350 0.032 0.000 0.194 228 E C 1.663 178.291 176.600 0.047 0.000 0.988 228 E CA 0.978 57.423 56.400 0.075 0.000 0.811 228 E CB 0.282 30.070 29.700 0.146 0.000 0.746 228 E HN 0.115 nan 8.360 nan 0.000 0.466 229 V N 1.296 121.249 119.914 0.066 0.000 2.302 229 V HA -0.227 3.913 4.120 0.032 0.000 0.243 229 V C 2.354 178.455 176.094 0.011 0.000 1.036 229 V CA 0.989 63.301 62.300 0.020 0.000 1.020 229 V CB -0.339 31.511 31.823 0.045 0.000 0.657 229 V HN 0.328 nan 8.190 nan 0.000 0.453 230 I N 0.278 120.861 120.570 0.021 0.000 2.087 230 I HA -0.364 3.826 4.170 0.032 0.000 0.240 230 I C 2.648 178.767 176.117 0.004 0.000 1.054 230 I CA 1.973 63.280 61.300 0.012 0.000 1.311 230 I CB -1.487 36.520 38.000 0.013 0.000 1.024 230 I HN 0.454 nan 8.210 nan 0.000 0.402 231 Q N 0.296 120.098 119.800 0.004 0.000 2.112 231 Q HA -0.236 4.123 4.340 0.032 0.000 0.206 231 Q C 2.272 178.267 176.000 -0.007 0.000 0.987 231 Q CA 1.702 57.503 55.803 -0.004 0.000 0.858 231 Q CB -0.128 28.606 28.738 -0.007 0.000 0.905 231 Q HN 0.552 nan 8.270 nan 0.000 0.420 232 K N -0.130 120.264 120.400 -0.011 0.000 2.031 232 K HA -0.052 4.288 4.320 0.032 0.000 0.205 232 K C 2.045 178.639 176.600 -0.011 0.000 1.049 232 K CA 1.081 57.357 56.287 -0.017 0.000 0.939 232 K CB 0.008 32.488 32.500 -0.034 0.000 0.717 232 K HN 0.001 nan 8.250 nan 0.000 0.438 233 V N 2.211 122.120 119.914 -0.008 0.000 2.720 233 V HA -0.211 3.928 4.120 0.032 0.000 0.256 233 V C 2.090 178.190 176.094 0.010 0.000 1.082 233 V CA 1.286 63.586 62.300 0.001 0.000 1.101 233 V CB -0.436 31.389 31.823 0.003 0.000 0.693 233 V HN 0.295 nan 8.190 nan 0.000 0.479 234 L N -0.214 121.012 121.223 0.006 0.000 2.013 234 L HA -0.119 4.241 4.340 0.032 0.000 0.204 234 L C 2.632 179.512 176.870 0.016 0.000 1.081 234 L CA 1.816 56.661 54.840 0.008 0.000 0.751 234 L CB -0.414 41.645 42.059 0.001 0.000 0.901 234 L HN 0.177 nan 8.230 nan 0.000 0.440 235 K N -0.049 120.356 120.400 0.009 0.000 2.107 235 K HA -0.335 4.005 4.320 0.032 0.000 0.211 235 K C 2.151 178.767 176.600 0.025 0.000 1.049 235 K CA 2.050 58.344 56.287 0.012 0.000 0.927 235 K CB -0.008 32.490 32.500 -0.003 0.000 0.714 235 K HN 0.012 nan 8.250 nan 0.000 0.452 236 K N 0.836 121.249 120.400 0.022 0.000 2.032 236 K HA -0.091 4.248 4.320 0.032 0.000 0.209 236 K C 1.842 178.478 176.600 0.059 0.000 1.048 236 K CA 1.593 57.898 56.287 0.029 0.000 0.927 236 K CB -0.166 32.346 32.500 0.020 0.000 0.712 236 K HN 0.237 nan 8.250 nan 0.000 0.441 237 I N 0.162 120.778 120.570 0.076 0.000 2.202 237 I HA -0.257 3.932 4.170 0.032 0.000 0.242 237 I C 1.877 178.129 176.117 0.225 0.000 1.091 237 I CA 1.005 62.392 61.300 0.144 0.000 1.368 237 I CB -0.277 37.787 38.000 0.107 0.000 1.058 237 I HN 0.075 nan 8.210 nan 0.000 0.410 238 L N 0.655 121.959 121.223 0.135 0.000 2.265 238 L HA -0.184 4.176 4.340 0.032 0.000 0.215 238 L C 2.782 179.745 176.870 0.156 0.000 1.117 238 L CA 0.919 55.846 54.840 0.146 0.000 0.782 238 L CB -0.797 41.305 42.059 0.073 0.000 0.914 238 L HN 0.262 nan 8.230 nan 0.000 0.441 239 A N 0.619 123.504 122.820 0.109 0.000 1.840 239 A HA -0.134 4.205 4.320 0.032 0.000 0.214 239 A C 2.196 179.815 177.584 0.057 0.000 1.198 239 A CA 1.036 53.114 52.037 0.067 0.000 0.608 239 A CB -0.754 18.270 19.000 0.039 0.000 0.839 239 A HN 0.306 nan 8.150 nan 0.000 0.443 240 L N -0.551 120.705 121.223 0.054 0.000 2.230 240 L HA -0.292 4.068 4.340 0.032 0.000 0.217 240 L C 1.157 177.965 176.870 -0.103 0.000 1.090 240 L CA 1.326 56.148 54.840 -0.030 0.000 0.771 240 L CB -1.071 40.957 42.059 -0.053 0.000 0.892 240 L HN 0.664 nan 8.230 nan 0.000 0.438 241 N N 0.162 118.854 118.700 -0.014 0.000 2.701 241 N HA -0.227 4.532 4.740 0.032 0.000 0.257 241 N C -0.422 174.962 175.510 -0.211 0.000 0.969 241 N CA 0.917 53.964 53.050 -0.005 0.000 0.786 241 N CB -0.467 38.042 38.487 0.037 0.000 0.917 241 N HN 0.343 nan 8.380 nan 0.000 0.541 242 S N -0.253 115.066 115.700 -0.634 0.000 2.575 242 S HA 0.453 4.942 4.470 0.032 0.000 0.278 242 S C 0.634 174.723 174.600 -0.851 0.000 1.139 242 S CA -0.803 57.082 58.200 -0.526 0.000 0.954 242 S CB 0.870 63.871 63.200 -0.332 0.000 1.054 242 S HN 0.242 nan 8.310 nan 0.000 0.483 243 I N 4.818 125.185 120.570 -0.339 0.000 2.614 243 I HA 0.047 4.237 4.170 0.032 0.000 0.258 243 I C 2.006 178.071 176.117 -0.086 0.000 1.189 243 I CA 1.681 62.932 61.300 -0.082 0.000 1.462 243 I CB -0.125 37.898 38.000 0.039 0.000 1.092 243 I HN 0.671 nan 8.210 nan 0.000 0.442 244 S N -1.262 114.349 115.700 -0.148 0.000 2.458 244 S HA -0.031 4.458 4.470 0.032 0.000 0.223 244 S C 2.097 176.637 174.600 -0.100 0.000 1.019 244 S CA 1.158 59.307 58.200 -0.085 0.000 0.937 244 S CB -0.193 62.965 63.200 -0.071 0.000 0.788 244 S HN 0.549 nan 8.310 nan 0.000 0.511 245 S N 0.761 116.334 115.700 -0.212 0.000 2.345 245 S HA -0.013 4.477 4.470 0.032 0.000 0.219 245 S C 1.522 176.093 174.600 -0.049 0.000 1.031 245 S CA 1.240 59.340 58.200 -0.166 0.000 0.984 245 S CB -0.612 62.435 63.200 -0.255 0.000 0.874 245 S HN 0.656 nan 8.310 nan 0.000 0.451 246 Y N 2.367 122.670 120.300 0.005 0.000 2.139 246 Y HA -0.161 4.392 4.550 0.005 0.000 0.282 246 Y C 2.217 178.119 175.900 0.003 0.000 1.179 246 Y CA 0.541 58.644 58.100 0.005 0.000 1.161 246 Y CB -0.861 37.603 38.460 0.006 0.000 0.970 246 Y HN 0.221 nan 8.280 nan 0.000 0.511 247 K N 0.461 120.951 120.400 0.150 0.000 2.002 247 K HA -0.192 4.147 4.320 0.032 0.000 0.209 247 K C 2.068 178.703 176.600 0.058 0.000 1.048 247 K CA 1.714 58.052 56.287 0.085 0.000 0.930 247 K CB -0.295 32.236 32.500 0.052 0.000 0.714 247 K HN 0.279 nan 8.250 nan 0.000 0.438 248 K N 0.920 121.343 120.400 0.038 0.000 2.034 248 K HA -0.176 4.164 4.320 0.032 0.000 0.214 248 K C 2.179 178.803 176.600 0.039 0.000 1.051 248 K CA 1.705 58.008 56.287 0.028 0.000 0.931 248 K CB -0.363 32.143 32.500 0.011 0.000 0.715 248 K HN 0.131 nan 8.250 nan 0.000 0.446 249 I N 1.255 121.858 120.570 0.054 0.000 2.194 249 I HA -0.314 3.875 4.170 0.032 0.000 0.246 249 I C 2.173 178.321 176.117 0.050 0.000 1.093 249 I CA 1.350 62.684 61.300 0.057 0.000 1.355 249 I CB -0.335 37.715 38.000 0.082 0.000 1.046 249 I HN 0.183 nan 8.210 nan 0.000 0.413 250 L N -0.282 120.975 121.223 0.055 0.000 2.456 250 L HA -0.157 4.202 4.340 0.032 0.000 0.224 250 L C 2.560 179.451 176.870 0.037 0.000 1.148 250 L CA 0.706 55.570 54.840 0.040 0.000 0.825 250 L CB -0.401 41.681 42.059 0.037 0.000 0.937 250 L HN 0.237 nan 8.230 nan 0.000 0.450 251 S N -0.471 115.251 115.700 0.037 0.000 2.425 251 S HA -0.013 4.476 4.470 0.032 0.000 0.225 251 S C 2.076 176.696 174.600 0.034 0.000 1.024 251 S CA 0.896 59.116 58.200 0.033 0.000 0.951 251 S CB 0.168 63.385 63.200 0.028 0.000 0.796 251 S HN 0.428 nan 8.310 nan 0.000 0.498 252 A N 1.607 124.447 122.820 0.034 0.000 1.832 252 A HA 0.003 4.342 4.320 0.032 0.000 0.214 252 A C 2.400 180.007 177.584 0.039 0.000 1.200 252 A CA 1.904 53.961 52.037 0.034 0.000 0.610 252 A CB -1.431 17.588 19.000 0.032 0.000 0.842 252 A HN 0.909 nan 8.150 nan 0.000 0.444 253 V N -1.977 117.962 119.914 0.041 0.000 2.392 253 V HA -0.194 3.945 4.120 0.032 0.000 0.249 253 V C 2.033 178.163 176.094 0.061 0.000 1.059 253 V CA 2.293 64.623 62.300 0.050 0.000 1.051 253 V CB -1.591 30.259 31.823 0.046 0.000 0.658 253 V HN 0.645 nan 8.190 nan 0.000 0.455 254 S N 1.923 117.654 115.700 0.051 0.000 1.803 254 S HA -0.531 3.958 4.470 0.032 0.000 0.531 254 S C 1.646 176.295 174.600 0.081 0.000 0.919 254 S CA 3.236 61.469 58.200 0.055 0.000 3.338 254 S CB -1.300 61.928 63.200 0.046 0.000 2.326 254 S HN 0.853 nan 8.310 nan 0.000 0.574 255 N N 2.294 121.040 118.700 0.076 0.000 2.023 255 N HA -0.095 4.664 4.740 0.032 0.000 0.200 255 N C 0.723 176.310 175.510 0.128 0.000 1.048 255 N CA 1.995 55.099 53.050 0.090 0.000 0.872 255 N CB -0.751 37.773 38.487 0.061 0.000 1.070 255 N HN 0.640 nan 8.380 nan 0.000 0.441 259 T N 1.345 115.691 114.554 -0.346 0.000 2.896 259 T HA 0.433 4.802 4.350 0.032 0.000 0.297 259 T C 0.025 174.631 174.700 -0.156 0.000 1.108 259 T CA -0.395 61.505 62.100 -0.334 0.000 1.004 259 T CB 1.304 70.039 68.868 -0.221 0.000 1.159 259 T HN 0.669 nan 8.240 nan 0.000 0.499 260 N N 1.948 120.609 118.700 -0.065 0.000 2.370 260 N HA 0.225 4.985 4.740 0.032 0.000 0.198 260 N C 0.012 175.609 175.510 0.146 0.000 1.156 260 N CA -0.036 53.101 53.050 0.145 0.000 0.839 260 N CB 0.064 38.743 38.487 0.319 0.000 0.989 260 N HN 0.510 nan 8.380 nan 0.000 0.468 261 I N -0.004 120.581 120.570 0.025 0.000 2.707 261 I HA 0.164 4.354 4.170 0.032 0.000 0.309 261 I C 0.991 177.092 176.117 -0.026 0.000 1.001 261 I CA -0.970 60.316 61.300 -0.025 0.000 1.129 261 I CB 1.734 39.621 38.000 -0.188 0.000 1.308 261 I HN 0.008 nan 8.210 nan 0.000 0.466 262 E N 3.225 123.412 120.200 -0.022 0.000 1.997 262 E HA 0.116 4.485 4.350 0.032 0.000 0.196 262 E C 0.691 177.277 176.600 -0.023 0.000 0.990 262 E CA 0.772 57.167 56.400 -0.008 0.000 0.845 262 E CB 0.108 29.812 29.700 0.007 0.000 0.795 262 E HN 0.510 nan 8.360 nan 0.000 0.479 267 T N 0.692 115.243 114.554 -0.006 0.000 3.044 267 T HA 0.083 4.453 4.350 0.032 0.000 0.237 267 T C 1.711 176.399 174.700 -0.020 0.000 1.001 267 T CA 0.378 62.467 62.100 -0.019 0.000 1.160 267 T CB 0.124 68.974 68.868 -0.029 0.000 0.889 267 T HN 0.090 nan 8.240 nan 0.000 0.442 268 I N 2.771 123.336 120.570 -0.009 0.000 2.248 268 I HA -0.064 4.126 4.170 0.032 0.000 0.248 268 I C -1.324 174.798 176.117 0.007 0.000 1.107 268 I CA 1.273 62.572 61.300 -0.000 0.000 1.373 268 I CB -0.686 37.333 38.000 0.032 0.000 1.055 268 I HN 0.127 nan 8.210 nan 0.000 0.418 269 P HA -0.115 nan 4.420 nan 0.000 0.220 269 P C 0.888 178.182 177.300 -0.011 0.000 1.144 269 P CA 1.402 64.507 63.100 0.007 0.000 0.800 269 P CB -0.160 31.542 31.700 0.004 0.000 0.772 270 N N -1.325 117.366 118.700 -0.014 0.000 2.439 270 N HA 0.088 4.848 4.740 0.032 0.000 0.176 270 N C 1.683 177.197 175.510 0.006 0.000 1.029 270 N CA 0.540 53.575 53.050 -0.024 0.000 0.886 270 N CB -0.545 37.936 38.487 -0.011 0.000 1.057 270 N HN 0.173 nan 8.380 nan 0.000 0.437 271 L N 0.890 122.127 121.223 0.024 0.000 2.129 271 L HA -0.154 4.206 4.340 0.032 0.000 0.212 271 L C 1.887 178.805 176.870 0.082 0.000 1.087 271 L CA 0.742 55.623 54.840 0.070 0.000 0.757 271 L CB -0.432 41.610 42.059 -0.029 0.000 0.896 271 L HN 0.058 nan 8.230 nan 0.000 0.434 272 L N -0.124 121.102 121.223 0.005 0.000 2.191 272 L HA -0.156 4.203 4.340 0.032 0.000 0.212 272 L C 2.773 179.622 176.870 -0.034 0.000 1.103 272 L CA 1.765 56.598 54.840 -0.012 0.000 0.769 272 L CB -1.115 40.947 42.059 0.006 0.000 0.908 272 L HN 0.190 nan 8.230 nan 0.000 0.438 273 A N -1.143 121.603 122.820 -0.122 0.000 1.986 273 A HA -0.251 4.089 4.320 0.032 0.000 0.220 273 A C 1.886 179.278 177.584 -0.319 0.000 1.171 273 A CA 1.901 53.761 52.037 -0.295 0.000 0.640 273 A CB -0.914 17.768 19.000 -0.531 0.000 0.811 273 A HN 0.528 nan 8.150 nan 0.000 0.451 274 Y N -0.769 119.550 120.300 0.032 0.000 2.466 274 Y HA 0.130 4.705 4.550 0.042 0.000 0.272 274 Y C 1.957 177.868 175.900 0.018 0.000 1.169 274 Y CA 0.488 58.617 58.100 0.048 0.000 1.285 274 Y CB -0.031 38.504 38.460 0.125 0.000 1.078 274 Y HN 0.312 nan 8.280 nan 0.000 0.523 275 K N 1.328 121.793 120.400 0.108 0.000 2.020 275 K HA -0.268 4.071 4.320 0.032 0.000 0.212 275 K C 0.769 177.414 176.600 0.076 0.000 1.050 275 K CA 2.530 58.853 56.287 0.060 0.000 0.929 275 K CB -0.257 32.257 32.500 0.025 0.000 0.714 275 K HN 0.266 nan 8.250 nan 0.000 0.443 276 D N -0.094 120.342 120.400 0.061 0.000 2.271 276 D HA -0.106 4.553 4.640 0.032 0.000 0.207 276 D C 1.625 177.974 176.300 0.083 0.000 0.983 276 D CA 1.209 55.248 54.000 0.065 0.000 0.878 276 D CB 0.108 40.916 40.800 0.013 0.000 0.920 276 D HN 0.189 nan 8.370 nan 0.000 0.479 277 S N -0.365 115.386 115.700 0.084 0.000 2.406 277 S HA 0.080 4.569 4.470 0.032 0.000 0.224 277 S C 1.770 176.442 174.600 0.120 0.000 1.030 277 S CA 0.148 58.398 58.200 0.084 0.000 0.958 277 S CB 0.037 63.297 63.200 0.100 0.000 0.811 277 S HN 0.242 nan 8.310 nan 0.000 0.489 278 L N 1.312 122.595 121.223 0.099 0.000 2.633 278 L HA 0.055 4.415 4.340 0.032 0.000 0.235 278 L C 2.051 178.968 176.870 0.078 0.000 1.163 278 L CA 0.673 55.552 54.840 0.065 0.000 0.859 278 L CB -0.324 41.757 42.059 0.037 0.000 0.973 278 L HN 0.188 nan 8.230 nan 0.000 0.451 279 E N -0.845 119.448 120.200 0.153 0.000 2.415 279 E HA 0.004 4.373 4.350 0.032 0.000 0.197 279 E C -0.250 176.366 176.600 0.027 0.000 1.007 279 E CA 0.360 56.834 56.400 0.124 0.000 0.890 279 E CB 0.363 30.191 29.700 0.214 0.000 0.891 279 E HN 0.407 nan 8.360 nan 0.000 0.496 280 H N -0.066 119.007 119.070 0.005 0.000 2.786 280 H HA 0.322 4.892 4.556 0.023 0.000 0.284 280 H C -0.819 174.506 175.328 -0.006 0.000 1.104 280 H CA -0.726 55.322 56.048 0.000 0.000 1.339 280 H CB 0.299 30.065 29.762 0.006 0.000 1.427 280 H HN -0.043 nan 8.280 nan 0.000 0.497 281 I N 2.191 122.788 120.570 0.044 0.000 2.441 281 I HA 0.387 4.577 4.170 0.032 0.000 0.295 281 I C 0.066 176.173 176.117 -0.018 0.000 0.994 281 I CA -0.961 60.347 61.300 0.015 0.000 1.144 281 I CB 1.605 39.601 38.000 -0.008 0.000 1.314 281 I HN 0.372 nan 8.210 nan 0.000 0.445 282 K N 3.321 123.706 120.400 -0.025 0.000 2.397 282 K HA 0.608 4.947 4.320 0.032 0.000 0.253 282 K C -0.717 175.772 176.600 -0.186 0.000 0.932 282 K CA -0.436 55.781 56.287 -0.117 0.000 0.795 282 K CB 2.387 34.854 32.500 -0.056 0.000 1.159 282 K HN 0.540 nan 8.250 nan 0.000 0.424 283 S N 1.477 116.976 115.700 -0.336 0.000 2.593 283 S HA 0.640 5.130 4.470 0.032 0.000 0.297 283 S C -1.291 172.984 174.600 -0.541 0.000 1.112 283 S CA -0.578 57.460 58.200 -0.270 0.000 1.043 283 S CB 0.587 63.708 63.200 -0.131 0.000 1.054 283 S HN 0.394 nan 8.310 nan 0.000 0.516 284 Y N 0.364 120.666 120.300 0.003 0.000 2.625 284 Y HA 0.536 5.105 4.550 0.031 0.000 0.338 284 Y C -0.476 175.431 175.900 0.012 0.000 1.123 284 Y CA -1.032 57.071 58.100 0.004 0.000 1.046 284 Y CB 1.680 40.139 38.460 -0.002 0.000 1.299 284 Y HN 0.449 nan 8.280 nan 0.000 0.464 285 Q N 2.119 122.033 119.800 0.190 0.000 2.320 285 Q HA 0.479 4.839 4.340 0.032 0.000 0.268 285 Q C -2.116 173.947 176.000 0.106 0.000 1.023 285 Q CA -0.762 55.106 55.803 0.109 0.000 0.744 285 Q CB 1.688 30.441 28.738 0.026 0.000 1.246 285 Q HN 0.635 nan 8.270 nan 0.000 0.462 286 L N 4.736 126.028 121.223 0.116 0.000 2.281 286 L HA 0.584 4.943 4.340 0.032 0.000 0.285 286 L C -1.206 175.747 176.870 0.138 0.000 1.074 286 L CA 0.560 55.478 54.840 0.131 0.000 0.817 286 L CB 0.156 42.262 42.059 0.079 0.000 1.168 286 L HN 0.714 nan 8.230 nan 0.000 0.434 287 K N 3.310 123.794 120.400 0.140 0.000 2.562 287 K HA 0.793 5.133 4.320 0.032 0.000 0.267 287 K C -0.728 175.898 176.600 0.043 0.000 0.938 287 K CA -0.706 55.626 56.287 0.075 0.000 0.840 287 K CB 1.112 33.495 32.500 -0.195 0.000 1.390 287 K HN 0.609 nan 8.250 nan 0.000 0.428 288 G N 1.008 109.866 108.800 0.096 0.000 2.795 288 G HA2 0.426 4.406 3.960 0.032 0.000 0.267 288 G HA3 0.426 4.406 3.960 0.032 0.000 0.267 288 G C -0.981 173.960 174.900 0.068 0.000 1.362 288 G CA -0.467 44.675 45.100 0.069 0.000 1.048 288 G HN 0.522 nan 8.290 nan 0.000 0.547 289 E N 0.187 120.444 120.200 0.095 0.000 2.374 289 E HA 0.279 4.649 4.350 0.032 0.000 0.260 289 E C -0.143 176.562 176.600 0.174 0.000 1.101 289 E CA -0.258 56.218 56.400 0.128 0.000 0.907 289 E CB 0.671 30.500 29.700 0.215 0.000 1.014 289 E HN 0.274 nan 8.360 nan 0.000 0.427 290 D N -0.056 120.440 120.400 0.160 0.000 2.348 290 D HA 0.626 5.285 4.640 0.032 0.000 0.249 290 D C -0.664 175.731 176.300 0.159 0.000 1.110 290 D CA -0.098 53.992 54.000 0.150 0.000 0.967 290 D CB 1.494 42.370 40.800 0.127 0.000 1.139 290 D HN 0.391 nan 8.370 nan 0.000 0.466 291 A N 0.062 122.966 122.820 0.140 0.000 2.567 291 A HA 0.528 4.868 4.320 0.032 0.000 0.291 291 A C -1.281 176.385 177.584 0.136 0.000 1.048 291 A CA -0.661 51.455 52.037 0.132 0.000 0.661 291 A CB 1.479 20.521 19.000 0.070 0.000 1.288 291 A HN 0.320 nan 8.150 nan 0.000 0.424 292 T N 1.753 116.382 114.554 0.124 0.000 2.864 292 T HA 0.531 4.900 4.350 0.032 0.000 0.299 292 T C -0.335 174.422 174.700 0.096 0.000 1.011 292 T CA -0.213 61.966 62.100 0.133 0.000 0.975 292 T CB 0.396 69.329 68.868 0.109 0.000 0.962 292 T HN 0.467 nan 8.240 nan 0.000 0.448 293 L N 1.599 122.858 121.223 0.061 0.000 2.600 293 L HA 0.388 4.747 4.340 0.032 0.000 0.221 293 L C 1.847 178.738 176.870 0.035 0.000 1.197 293 L CA 0.153 54.984 54.840 -0.014 0.000 0.838 293 L CB -0.052 41.851 42.059 -0.260 0.000 1.474 293 L HN 0.532 nan 8.230 nan 0.000 0.514 294 S N 0.309 116.014 115.700 0.010 0.000 2.751 294 S HA -0.042 4.448 4.470 0.032 0.000 0.248 294 S C -0.320 174.307 174.600 0.044 0.000 0.979 294 S CA 0.406 58.618 58.200 0.020 0.000 0.987 294 S CB -1.543 61.657 63.200 0.000 0.000 0.777 294 S HN 0.665 nan 8.310 nan 0.000 0.544 295 D N -2.272 118.175 120.400 0.077 0.000 2.655 295 D HA 0.218 4.878 4.640 0.032 0.000 0.229 295 D C 0.679 177.045 176.300 0.110 0.000 1.229 295 D CA -0.726 53.329 54.000 0.093 0.000 0.807 295 D CB 0.999 41.871 40.800 0.120 0.000 1.514 295 D HN -0.008 nan 8.370 nan 0.000 0.444 296 G N 0.339 109.187 108.800 0.079 0.000 2.564 296 G HA2 0.046 4.025 3.960 0.032 0.000 0.216 296 G HA3 0.046 4.025 3.960 0.032 0.000 0.216 296 G C 0.941 175.896 174.900 0.090 0.000 1.124 296 G CA 0.400 45.542 45.100 0.071 0.000 0.764 296 G HN 0.692 nan 8.290 nan 0.000 0.550 297 G N 0.962 109.841 108.800 0.132 0.000 2.255 297 G HA2 0.353 4.332 3.960 0.032 0.000 0.267 297 G HA3 0.353 4.332 3.960 0.032 0.000 0.267 297 G C 0.541 175.560 174.900 0.199 0.000 1.177 297 G CA 0.375 45.544 45.100 0.114 0.000 1.027 297 G HN 0.523 nan 8.290 nan 0.000 0.437 298 S N 2.806 118.546 115.700 0.065 0.000 2.448 298 S HA 0.492 4.982 4.470 0.032 0.000 0.279 298 S C -0.309 174.328 174.600 0.061 0.000 1.195 298 S CA -0.640 57.631 58.200 0.118 0.000 1.051 298 S CB 0.660 63.896 63.200 0.059 0.000 0.948 298 S HN 0.466 nan 8.310 nan 0.000 0.493 299 Y N 1.016 121.316 120.300 -0.001 0.000 2.679 299 Y HA 0.597 5.166 4.550 0.032 0.000 0.331 299 Y C 0.771 176.673 175.900 0.004 0.000 1.183 299 Y CA -1.120 56.973 58.100 -0.012 0.000 1.290 299 Y CB 0.835 39.266 38.460 -0.049 0.000 1.489 299 Y HN 0.525 nan 8.280 nan 0.000 0.583 300 Q N 0.960 120.886 119.800 0.210 0.000 2.305 300 Q HA 0.495 4.855 4.340 0.032 0.000 0.271 300 Q C -1.618 174.451 176.000 0.115 0.000 1.046 300 Q CA -0.385 55.509 55.803 0.152 0.000 0.798 300 Q CB 2.941 31.774 28.738 0.157 0.000 1.286 300 Q HN 0.611 nan 8.270 nan 0.000 0.435 301 I N 3.440 124.073 120.570 0.106 0.000 2.448 301 I HA 0.286 4.475 4.170 0.032 0.000 0.281 301 I C -0.075 176.140 176.117 0.163 0.000 1.027 301 I CA -0.520 60.829 61.300 0.081 0.000 1.111 301 I CB 1.312 39.301 38.000 -0.017 0.000 1.236 301 I HN 0.337 nan 8.210 nan 0.000 0.452 302 L N 5.307 126.610 121.223 0.133 0.000 2.485 302 L HA 0.191 4.551 4.340 0.032 0.000 0.275 302 L C 0.828 177.793 176.870 0.160 0.000 1.207 302 L CA 0.029 54.952 54.840 0.140 0.000 0.855 302 L CB 0.359 42.493 42.059 0.125 0.000 1.114 302 L HN 0.608 nan 8.230 nan 0.000 0.485 303 T N -1.239 113.384 114.554 0.115 0.000 2.829 303 T HA 0.239 4.609 4.350 0.032 0.000 0.282 303 T C 0.754 175.512 174.700 0.097 0.000 0.990 303 T CA -0.940 61.215 62.100 0.090 0.000 1.028 303 T CB 2.001 70.815 68.868 -0.091 0.000 0.951 303 T HN 0.673 nan 8.240 nan 0.000 0.460 304 K N 2.303 122.764 120.400 0.101 0.000 2.007 304 K HA -0.338 4.001 4.320 0.032 0.000 0.231 304 K C 2.080 178.713 176.600 0.055 0.000 1.044 304 K CA 2.457 58.790 56.287 0.076 0.000 0.996 304 K CB -0.324 32.219 32.500 0.073 0.000 0.738 304 K HN 0.761 nan 8.250 nan 0.000 0.447 305 K N -0.249 120.180 120.400 0.047 0.000 1.975 305 K HA -0.302 4.038 4.320 0.032 0.000 0.230 305 K C 2.149 178.783 176.600 0.057 0.000 1.044 305 K CA 2.217 58.528 56.287 0.039 0.000 1.022 305 K CB -0.629 31.889 32.500 0.030 0.000 0.739 305 K HN 0.414 nan 8.250 nan 0.000 0.446 306 H N 0.119 119.169 119.070 -0.034 0.000 2.291 306 H HA -0.283 4.293 4.556 0.033 0.000 0.275 306 H C 2.174 177.481 175.328 -0.035 0.000 1.115 306 H CA 2.513 58.537 56.048 -0.040 0.000 1.200 306 H CB -0.510 29.224 29.762 -0.046 0.000 1.444 306 H HN 0.294 nan 8.280 nan 0.000 0.576 307 L N 1.183 122.369 121.223 -0.062 0.000 2.103 307 L HA -0.216 4.143 4.340 0.032 0.000 0.215 307 L C 2.714 179.512 176.870 -0.119 0.000 1.080 307 L CA 1.669 56.438 54.840 -0.119 0.000 0.764 307 L CB -1.021 41.037 42.059 -0.002 0.000 0.890 307 L HN 0.449 nan 8.230 nan 0.000 0.435 308 L N -0.645 120.538 121.223 -0.067 0.000 1.976 308 L HA -0.198 4.161 4.340 0.032 0.000 0.209 308 L C 2.555 179.370 176.870 -0.091 0.000 1.071 308 L CA 2.352 57.158 54.840 -0.057 0.000 0.746 308 L CB -1.409 40.635 42.059 -0.024 0.000 0.890 308 L HN 0.433 nan 8.230 nan 0.000 0.432 309 A N -0.469 122.286 122.820 -0.108 0.000 1.883 309 A HA -0.192 4.148 4.320 0.032 0.000 0.217 309 A C 2.314 179.784 177.584 -0.190 0.000 1.186 309 A CA 2.274 54.235 52.037 -0.127 0.000 0.624 309 A CB -1.016 17.919 19.000 -0.108 0.000 0.822 309 A HN 0.377 nan 8.150 nan 0.000 0.444 310 V N -0.078 119.668 119.914 -0.281 0.000 2.287 310 V HA -0.362 3.777 4.120 0.032 0.000 0.248 310 V C 2.665 178.640 176.094 -0.198 0.000 1.053 310 V CA 2.348 64.466 62.300 -0.302 0.000 1.027 310 V CB -1.067 30.538 31.823 -0.362 0.000 0.646 310 V HN 0.632 nan 8.190 nan 0.000 0.447 311 Q N 0.106 119.818 119.800 -0.148 0.000 2.030 311 Q HA -0.257 4.103 4.340 0.032 0.000 0.204 311 Q C 2.205 178.153 176.000 -0.088 0.000 0.986 311 Q CA 2.252 57.997 55.803 -0.097 0.000 0.843 311 Q CB -0.360 28.337 28.738 -0.068 0.000 0.904 311 Q HN 0.761 nan 8.270 nan 0.000 0.420 312 N N -0.005 118.643 118.700 -0.085 0.000 2.120 312 N HA -0.154 4.605 4.740 0.032 0.000 0.188 312 N C 1.900 177.360 175.510 -0.083 0.000 1.024 312 N CA 0.350 53.358 53.050 -0.069 0.000 0.852 312 N CB -0.064 38.388 38.487 -0.058 0.000 1.003 312 N HN 0.068 nan 8.380 nan 0.000 0.424 313 R N 1.673 122.100 120.500 -0.121 0.000 2.083 313 R HA -0.089 4.271 4.340 0.032 0.000 0.237 313 R C 1.948 178.168 176.300 -0.133 0.000 1.137 313 R CA 1.296 57.308 56.100 -0.147 0.000 0.951 313 R CB -0.579 29.576 30.300 -0.242 0.000 0.851 313 R HN 0.318 nan 8.270 nan 0.000 0.434 314 I N 0.544 121.032 120.570 -0.136 0.000 2.315 314 I HA -0.237 3.952 4.170 0.032 0.000 0.248 314 I C 2.382 178.460 176.117 -0.065 0.000 1.117 314 I CA 1.116 62.356 61.300 -0.100 0.000 1.404 314 I CB -0.202 37.742 38.000 -0.092 0.000 1.071 314 I HN 0.132 nan 8.210 nan 0.000 0.419 315 K N 0.979 121.343 120.400 -0.060 0.000 2.026 315 K HA -0.230 4.110 4.320 0.032 0.000 0.208 315 K C 2.188 178.770 176.600 -0.030 0.000 1.048 315 K CA 1.414 57.678 56.287 -0.039 0.000 0.929 315 K CB -0.136 32.343 32.500 -0.036 0.000 0.713 315 K HN 0.153 nan 8.250 nan 0.000 0.439 316 K N 1.115 121.494 120.400 -0.035 0.000 2.020 316 K HA -0.204 4.136 4.320 0.032 0.000 0.212 316 K C 1.863 178.453 176.600 -0.016 0.000 1.050 316 K CA 1.624 57.897 56.287 -0.024 0.000 0.929 316 K CB 0.089 32.572 32.500 -0.028 0.000 0.714 316 K HN 0.030 nan 8.250 nan 0.000 0.443 317 E N 0.381 120.566 120.200 -0.025 0.000 2.171 317 E HA -0.191 4.178 4.350 0.032 0.000 0.197 317 E C 1.325 177.918 176.600 -0.011 0.000 0.997 317 E CA 0.820 57.209 56.400 -0.018 0.000 0.810 317 E CB -0.021 29.662 29.700 -0.030 0.000 0.738 317 E HN 0.300 nan 8.360 nan 0.000 0.467 318 L N 1.057 122.274 121.223 -0.011 0.000 2.728 318 L HA 0.063 4.423 4.340 0.032 0.000 0.235 318 L C -0.120 176.763 176.870 0.021 0.000 1.197 318 L CA 0.253 55.097 54.840 0.008 0.000 0.992 318 L CB -0.896 41.165 42.059 0.004 0.000 1.263 318 L HN -0.008 nan 8.230 nan 0.000 0.484 319 D N 0.629 121.039 120.400 0.016 0.000 2.811 319 D HA -0.221 4.438 4.640 0.032 0.000 0.231 319 D C 0.616 176.924 176.300 0.013 0.000 1.157 319 D CA 0.998 55.010 54.000 0.019 0.000 0.716 319 D CB -0.369 40.451 40.800 0.032 0.000 1.077 319 D HN 0.401 nan 8.370 nan 0.000 0.428 320 K N 0.307 120.710 120.400 0.005 0.000 2.118 320 K HA 0.394 4.734 4.320 0.032 0.000 0.254 320 K C 0.664 177.262 176.600 -0.004 0.000 0.961 320 K CA -0.700 55.587 56.287 0.001 0.000 0.876 320 K CB 1.688 34.186 32.500 -0.003 0.000 1.077 320 K HN -0.109 nan 8.250 nan 0.000 0.440 321 K N 2.061 122.459 120.400 -0.003 0.000 2.382 321 K HA 0.101 4.441 4.320 0.032 0.000 0.275 321 K C -0.110 176.484 176.600 -0.010 0.000 1.009 321 K CA -0.160 56.124 56.287 -0.005 0.000 0.970 321 K CB 0.507 33.005 32.500 -0.003 0.000 0.934 321 K HN 0.270 nan 8.250 nan 0.000 0.479 322 R N 0.613 121.106 120.500 -0.012 0.000 2.528 322 R HA 0.248 4.608 4.340 0.032 0.000 0.271 322 R C -0.326 175.967 176.300 -0.013 0.000 1.056 322 R CA -0.214 55.876 56.100 -0.017 0.000 1.117 322 R CB 1.008 31.297 30.300 -0.019 0.000 1.085 322 R HN 0.477 nan 8.270 nan 0.000 0.530 323 S N 0.924 116.615 115.700 -0.014 0.000 2.537 323 S HA 0.295 4.784 4.470 0.032 0.000 0.301 323 S C 0.162 174.758 174.600 -0.007 0.000 1.092 323 S CA -0.890 57.305 58.200 -0.009 0.000 1.048 323 S CB 1.751 64.946 63.200 -0.009 0.000 1.053 323 S HN 0.378 nan 8.310 nan 0.000 0.501 324 K N 1.112 121.510 120.400 -0.002 0.000 2.356 324 K HA 0.122 4.461 4.320 0.032 0.000 0.195 324 K C 0.715 177.318 176.600 0.005 0.000 1.037 324 K CA 0.404 56.691 56.287 0.001 0.000 1.014 324 K CB 0.194 32.696 32.500 0.003 0.000 0.815 324 K HN 0.767 nan 8.250 nan 0.000 0.507 325 T N -1.158 113.399 114.554 0.005 0.000 2.841 325 T HA 0.529 4.899 4.350 0.032 0.000 0.283 325 T C -0.702 174.003 174.700 0.008 0.000 1.000 325 T CA -1.073 61.033 62.100 0.011 0.000 0.977 325 T CB 1.484 70.359 68.868 0.013 0.000 0.979 325 T HN -0.105 nan 8.240 nan 0.000 0.446 326 L N 2.015 123.246 121.223 0.013 0.000 2.292 326 L HA 0.639 4.998 4.340 0.032 0.000 0.284 326 L C -0.047 176.832 176.870 0.015 0.000 1.065 326 L CA -0.147 54.699 54.840 0.011 0.000 0.806 326 L CB 0.754 42.822 42.059 0.016 0.000 1.175 326 L HN 0.884 nan 8.230 nan 0.000 0.431 327 K N 3.647 124.052 120.400 0.008 0.000 2.545 327 K HA 0.578 4.917 4.320 0.032 0.000 0.252 327 K C -1.387 175.217 176.600 0.008 0.000 0.948 327 K CA -0.343 55.949 56.287 0.009 0.000 0.827 327 K CB 1.365 33.867 32.500 0.004 0.000 1.128 327 K HN 0.764 nan 8.250 nan 0.000 0.429 328 T N 0.621 115.183 114.554 0.014 0.000 2.889 328 T HA 0.157 4.527 4.350 0.032 0.000 0.315 328 T C 0.550 175.262 174.700 0.019 0.000 1.291 328 T CA -0.351 61.758 62.100 0.015 0.000 1.028 328 T CB 1.348 70.227 68.868 0.018 0.000 1.235 328 T HN 0.541 nan 8.240 nan 0.000 0.491 329 S N 1.613 117.324 115.700 0.018 0.000 2.562 329 S HA 0.434 4.924 4.470 0.032 0.000 0.221 329 S C 1.010 175.627 174.600 0.029 0.000 0.975 329 S CA 0.120 58.332 58.200 0.020 0.000 0.918 329 S CB -0.192 63.017 63.200 0.016 0.000 0.772 329 S HN 1.004 nan 8.310 nan 0.000 0.531 330 A N 1.447 124.288 122.820 0.034 0.000 2.371 330 A HA 0.600 4.939 4.320 0.032 0.000 0.257 330 A C -0.107 177.504 177.584 0.045 0.000 1.089 330 A CA -0.597 51.465 52.037 0.043 0.000 0.794 330 A CB -0.190 18.840 19.000 0.049 0.000 1.029 330 A HN 0.330 nan 8.150 nan 0.000 0.488 331 I N 2.547 123.142 120.570 0.042 0.000 2.347 331 I HA 0.095 4.284 4.170 0.032 0.000 0.294 331 I C 0.226 176.376 176.117 0.054 0.000 1.090 331 I CA 0.520 61.846 61.300 0.043 0.000 1.314 331 I CB -0.117 37.897 38.000 0.024 0.000 1.423 331 I HN 0.426 nan 8.210 nan 0.000 0.503 332 L N 6.097 127.369 121.223 0.082 0.000 2.426 332 L HA 0.045 4.405 4.340 0.032 0.000 0.271 332 L C 1.368 178.342 176.870 0.173 0.000 1.169 332 L CA -0.235 54.679 54.840 0.124 0.000 0.836 332 L CB 0.250 42.383 42.059 0.122 0.000 1.112 332 L HN 0.565 nan 8.230 nan 0.000 0.465 333 Y N 2.295 122.643 120.300 0.079 0.000 2.069 333 Y HA -0.359 4.211 4.550 0.033 0.000 0.278 333 Y C 2.150 178.177 175.900 0.211 0.000 1.175 333 Y CA 2.321 60.511 58.100 0.150 0.000 1.134 333 Y CB 0.118 38.675 38.460 0.162 0.000 0.965 333 Y HN 0.652 nan 8.280 nan 0.000 0.498 334 E N 0.337 120.791 120.200 0.423 0.000 2.171 334 E HA -0.207 4.162 4.350 0.032 0.000 0.197 334 E C 1.758 178.446 176.600 0.146 0.000 0.997 334 E CA 1.720 58.286 56.400 0.276 0.000 0.810 334 E CB -0.244 29.566 29.700 0.183 0.000 0.738 334 E HN 0.615 nan 8.360 nan 0.000 0.467 335 D N -0.908 119.568 120.400 0.126 0.000 2.146 335 D HA -0.117 4.543 4.640 0.032 0.000 0.209 335 D C 1.822 178.133 176.300 0.019 0.000 0.973 335 D CA 0.644 54.694 54.000 0.084 0.000 0.860 335 D CB -0.729 40.128 40.800 0.094 0.000 1.015 335 D HN 0.192 nan 8.370 nan 0.000 0.465 336 Y N 0.678 120.881 120.300 -0.162 0.000 2.173 336 Y HA -0.305 4.264 4.550 0.033 0.000 0.282 336 Y C 0.874 176.496 175.900 -0.464 0.000 1.192 336 Y CA 1.607 59.493 58.100 -0.356 0.000 1.176 336 Y CB -0.258 37.895 38.460 -0.511 0.000 0.969 336 Y HN -0.006 nan 8.280 nan 0.000 0.519 337 Y N 0.310 120.556 120.300 -0.089 0.000 2.756 337 Y HA 0.358 4.927 4.550 0.032 0.000 0.300 337 Y C 1.189 177.019 175.900 -0.116 0.000 1.113 337 Y CA -0.676 57.325 58.100 -0.166 0.000 1.291 337 Y CB 0.116 38.436 38.460 -0.233 0.000 1.175 337 Y HN 0.133 nan 8.280 nan 0.000 0.534 338 G N 1.643 110.441 108.800 -0.003 0.000 2.101 338 G HA2 -0.261 3.718 3.960 0.032 0.000 0.247 338 G HA3 -0.261 3.718 3.960 0.032 0.000 0.247 338 G C 0.415 175.344 174.900 0.047 0.000 0.740 338 G CA 0.729 45.846 45.100 0.028 0.000 1.130 338 G HN 0.644 nan 8.290 nan 0.000 0.342 339 L N -0.083 121.147 121.223 0.012 0.000 2.966 339 L HA 0.185 4.545 4.340 0.032 0.000 0.262 339 L C 1.993 178.712 176.870 -0.253 0.000 1.165 339 L CA 0.440 55.243 54.840 -0.060 0.000 0.978 339 L CB 0.210 42.270 42.059 0.002 0.000 1.337 339 L HN 0.428 nan 8.230 nan 0.000 0.563 340 E N -0.637 119.430 120.200 -0.221 0.000 2.274 340 E HA -0.153 4.217 4.350 0.032 0.000 0.194 340 E C 0.086 176.359 176.600 -0.545 0.000 0.996 340 E CA 0.694 56.835 56.400 -0.432 0.000 0.840 340 E CB -0.460 28.965 29.700 -0.458 0.000 0.772 340 E HN 0.472 nan 8.360 nan 0.000 0.491 341 H N -0.966 117.939 119.070 -0.274 0.000 3.025 341 H HA -0.112 4.464 4.556 0.033 0.000 0.255 341 H C -0.644 174.619 175.328 -0.108 0.000 1.246 341 H CA 0.090 56.045 56.048 -0.154 0.000 1.107 341 H CB -1.549 28.146 29.762 -0.112 0.000 1.259 341 H HN 0.279 nan 8.280 nan 0.000 0.351 342 H N 0.033 119.188 119.070 0.142 0.000 2.502 342 H HA 0.101 4.676 4.556 0.032 0.000 0.338 342 H C 1.341 176.628 175.328 -0.069 0.000 1.155 342 H CA 0.066 56.159 56.048 0.074 0.000 1.237 342 H CB 0.701 30.503 29.762 0.067 0.000 1.534 342 H HN 0.567 nan 8.280 nan 0.000 0.523 343 H N 0.600 119.616 119.070 -0.091 0.000 2.567 343 H HA -0.074 4.501 4.556 0.032 0.000 0.276 343 H C 0.056 174.947 175.328 -0.727 0.000 1.016 343 H CA 0.488 56.287 56.048 -0.414 0.000 1.186 343 H CB -0.672 28.969 29.762 -0.202 0.000 1.351 343 H HN 0.825 nan 8.280 nan 0.000 0.605 344 H N 0.000 118.918 119.070 -0.254 0.000 2.539 344 H HA 0.000 4.575 4.556 0.032 0.000 0.296 344 H CA 0.000 55.886 56.048 -0.271 0.000 1.023 344 H CB 0.000 29.694 29.762 -0.114 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496