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 2djl_1_B DATA FIRST_RESID 0 DATA SEQUENCE MCLKLNLLDH VFANPFMNAA GVLCCTEEDL RCMTASSSGA LVSKSCTSAP DATA SEQUENCE RDGNPEPRYM AFPLGSINSM GLPNLGFDFY LKYASDLHDY SKKPLFLSIS DATA SEQUENCE GLSVEENVAM VRRLAPVAQE KGVLLELNLS CPNVPGKPQV AYDFEAMRTY DATA SEQUENCE LQQVSLAYGL PFGVKMPPYF DIAHFDTAAA VLNEFPLVKF VTCVNSVGNG DATA SEQUENCE LVIDAESESV VIKPKQGFGG LGGKYILPTA LANVNAFYRR CPDKLVFGCG DATA SEQUENCE GVYSGEDAFL HILAGASMVQ VGTALQEEGP GIFTRLEDEL LEIMARKGYR DATA SEQUENCE TLEEFRGRVK TI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.354 176.300 0.090 0.000 1.140 0 M CA 0.000 55.356 55.300 0.093 0.000 0.988 0 M CB 0.000 32.655 32.600 0.092 0.000 1.302 1 C N 2.726 122.087 119.300 0.101 0.000 3.239 1 C HA 0.588 5.048 4.460 0.000 0.000 0.329 1 C C -0.190 174.857 174.990 0.095 0.000 1.252 1 C CA -0.830 58.243 59.018 0.091 0.000 1.323 1 C CB 1.134 28.917 27.740 0.071 0.000 1.663 1 C HN 1.013 nan 8.230 nan 0.000 0.487 2 L N 1.128 122.405 121.223 0.090 0.000 2.667 2 L HA 0.279 4.619 4.340 0.000 0.000 0.232 2 L C 1.241 178.132 176.870 0.036 0.000 1.138 2 L CA 0.072 54.954 54.840 0.071 0.000 0.921 2 L CB -0.516 41.605 42.059 0.103 0.000 1.180 2 L HN 0.775 nan 8.230 nan 0.000 0.487 3 K N 1.677 122.107 120.400 0.051 0.000 2.436 3 K HA 0.314 4.634 4.320 0.000 0.000 0.275 3 K C -1.005 175.622 176.600 0.045 0.000 0.999 3 K CA -0.002 56.321 56.287 0.060 0.000 0.980 3 K CB 0.603 33.139 32.500 0.061 0.000 0.919 3 K HN -0.048 nan 8.250 nan 0.000 0.484 4 L N 2.809 124.087 121.223 0.092 0.000 2.388 4 L HA 0.388 4.728 4.340 0.000 0.000 0.264 4 L C -0.569 176.432 176.870 0.218 0.000 0.998 4 L CA -0.805 54.089 54.840 0.091 0.000 0.817 4 L CB 1.788 43.838 42.059 -0.015 0.000 1.338 4 L HN 0.558 nan 8.230 nan 0.000 0.414 5 N N 2.487 121.290 118.700 0.173 0.000 2.540 5 N HA 0.716 5.456 4.740 0.000 0.000 0.275 5 N C -1.845 173.788 175.510 0.206 0.000 1.053 5 N CA -0.312 52.859 53.050 0.201 0.000 0.876 5 N CB 1.288 39.840 38.487 0.108 0.000 1.284 5 N HN 0.602 nan 8.380 nan 0.000 0.518 6 L N 0.223 121.646 121.223 0.333 0.000 2.540 6 L HA 0.631 4.972 4.340 0.000 0.000 0.256 6 L C 0.340 177.447 176.870 0.394 0.000 1.001 6 L CA -0.935 54.078 54.840 0.288 0.000 0.843 6 L CB 1.316 43.497 42.059 0.204 0.000 1.436 6 L HN 0.329 nan 8.230 nan 0.000 0.410 7 L N 0.424 121.831 121.223 0.306 0.000 3.839 7 L HA -0.282 4.058 4.340 0.000 0.000 0.416 7 L C -0.277 176.798 176.870 0.343 0.000 1.195 7 L CA 0.872 55.913 54.840 0.335 0.000 0.946 7 L CB -1.710 40.591 42.059 0.403 0.000 1.891 7 L HN 0.989 nan 8.230 nan 0.000 0.963 8 D N -1.437 119.080 120.400 0.195 0.000 2.945 8 D HA -0.176 4.464 4.640 0.000 0.000 0.225 8 D C 0.395 176.595 176.300 -0.166 0.000 1.158 8 D CA 1.430 55.444 54.000 0.024 0.000 0.805 8 D CB -0.793 39.987 40.800 -0.035 0.000 1.098 8 D HN 0.682 nan 8.370 nan 0.000 0.426 9 H N -1.552 117.534 119.070 0.027 0.000 2.865 9 H HA 0.590 5.147 4.556 0.000 0.000 0.372 9 H C -0.074 175.148 175.328 -0.178 0.000 1.173 9 H CA -0.731 55.223 56.048 -0.156 0.000 1.147 9 H CB 2.198 31.755 29.762 -0.341 0.000 1.805 9 H HN -0.212 nan 8.280 nan 0.000 0.553 10 V N 2.746 122.530 119.914 -0.217 0.000 2.513 10 V HA 0.316 4.436 4.120 0.000 0.000 0.299 10 V C -0.747 175.135 176.094 -0.352 0.000 1.035 10 V CA -0.557 61.665 62.300 -0.130 0.000 0.889 10 V CB 1.026 32.816 31.823 -0.055 0.000 0.988 10 V HN 0.456 nan 8.190 nan 0.000 0.440 11 F N 1.726 121.696 119.950 0.032 0.000 2.529 11 F HA 0.612 5.139 4.527 0.000 0.000 0.320 11 F C 1.055 176.854 175.800 -0.001 0.000 1.118 11 F CA -0.565 57.440 58.000 0.008 0.000 0.915 11 F CB 2.085 41.068 39.000 -0.028 0.000 1.161 11 F HN 0.541 nan 8.300 nan 0.000 0.445 12 A N 2.913 125.825 122.820 0.154 0.000 1.972 12 A HA -0.034 4.286 4.320 0.000 0.000 0.219 12 A C 0.374 178.023 177.584 0.107 0.000 1.169 12 A CA 1.843 53.943 52.037 0.104 0.000 0.635 12 A CB -0.808 18.238 19.000 0.077 0.000 0.810 12 A HN 0.903 nan 8.150 nan 0.000 0.446 13 N N -4.044 114.723 118.700 0.111 0.000 3.046 13 N HA 0.345 5.085 4.740 0.000 0.000 0.243 13 N C -2.939 172.520 175.510 -0.084 0.000 1.452 13 N CA -1.157 51.923 53.050 0.050 0.000 0.882 13 N CB 0.841 39.429 38.487 0.168 0.000 1.425 13 N HN -0.204 nan 8.380 nan 0.000 0.517 14 P HA 0.123 nan 4.420 nan 0.000 0.245 14 P C -0.720 176.254 177.300 -0.543 0.000 1.212 14 P CA 0.490 63.267 63.100 -0.537 0.000 0.774 14 P CB -0.085 31.221 31.700 -0.656 0.000 0.999 15 F N 2.207 122.109 119.950 -0.080 0.000 2.384 15 F HA 0.426 4.953 4.527 0.000 0.000 0.338 15 F C 1.232 176.947 175.800 -0.141 0.000 1.103 15 F CA -0.434 57.553 58.000 -0.021 0.000 1.157 15 F CB 0.524 39.646 39.000 0.203 0.000 1.167 15 F HN -0.153 nan 8.300 nan 0.000 0.529 16 M N 1.700 121.371 119.600 0.120 0.000 2.644 16 M HA 0.473 4.953 4.480 0.000 0.000 0.273 16 M C -1.233 175.175 176.300 0.179 0.000 1.253 16 M CA -1.236 54.043 55.300 -0.034 0.000 0.852 16 M CB 2.136 34.674 32.600 -0.104 0.000 1.708 16 M HN 0.518 nan 8.290 nan 0.000 0.471 17 N N 1.298 120.095 118.700 0.161 0.000 2.453 17 N HA 0.368 5.108 4.740 0.000 0.000 0.253 17 N C -0.628 174.921 175.510 0.064 0.000 1.252 17 N CA -0.090 53.079 53.050 0.199 0.000 0.917 17 N CB 0.792 39.371 38.487 0.153 0.000 1.117 17 N HN 0.839 nan 8.380 nan 0.000 0.442 18 A N 0.634 123.478 122.820 0.041 0.000 2.388 18 A HA 0.542 4.862 4.320 0.000 0.000 0.257 18 A C 0.578 178.163 177.584 0.000 0.000 1.095 18 A CA -0.388 51.651 52.037 0.003 0.000 0.791 18 A CB -0.233 18.766 19.000 -0.002 0.000 1.029 18 A HN 0.988 nan 8.150 nan 0.000 0.489 19 A N 1.066 123.881 122.820 -0.008 0.000 2.540 19 A HA 0.468 4.788 4.320 0.000 0.000 0.239 19 A C 1.630 179.202 177.584 -0.019 0.000 1.061 19 A CA 0.939 52.968 52.037 -0.014 0.000 0.758 19 A CB -0.616 18.375 19.000 -0.014 0.000 0.991 19 A HN 2.744 nan 8.150 nan 0.000 0.502 20 G N 0.632 109.413 108.800 -0.032 0.000 2.258 20 G HA2 -0.174 3.786 3.960 0.000 0.000 0.233 20 G HA3 -0.174 3.786 3.960 0.000 0.000 0.233 20 G C 0.208 175.084 174.900 -0.041 0.000 1.006 20 G CA 0.123 45.202 45.100 -0.034 0.000 0.620 20 G HN 1.536 nan 8.290 nan 0.000 0.511 21 V N 1.933 121.827 119.914 -0.033 0.000 2.370 21 V HA 0.640 4.760 4.120 0.000 0.000 0.279 21 V C 1.052 177.133 176.094 -0.020 0.000 1.029 21 V CA 0.162 62.433 62.300 -0.049 0.000 0.870 21 V CB 1.352 33.147 31.823 -0.047 0.000 0.984 21 V HN 1.346 nan 8.190 nan 0.000 0.451 22 L N 6.281 127.484 121.223 -0.033 0.000 3.677 22 L HA -0.211 4.129 4.340 0.000 0.000 0.464 22 L C 0.483 177.358 176.870 0.009 0.000 1.278 22 L CA 1.558 56.394 54.840 -0.006 0.000 0.806 22 L CB -0.778 41.294 42.059 0.021 0.000 1.610 22 L HN 1.081 nan 8.230 nan 0.000 0.867 23 C N -4.059 115.243 119.300 0.003 0.000 3.905 23 C HA 0.469 4.929 4.460 0.000 0.000 0.330 23 C C 1.806 176.837 174.990 0.068 0.000 2.776 23 C CA -0.132 58.895 59.018 0.014 0.000 1.565 23 C CB -1.118 26.620 27.740 -0.003 0.000 3.175 23 C HN 0.606 nan 8.230 nan 0.000 0.359 24 C N 1.945 121.289 119.300 0.074 0.000 2.518 24 C HA 0.287 4.747 4.460 0.000 0.000 0.283 24 C C 1.765 176.836 174.990 0.136 0.000 1.351 24 C CA 1.563 60.671 59.018 0.151 0.000 1.745 24 C CB -0.517 27.256 27.740 0.055 0.000 2.107 24 C HN 0.869 nan 8.230 nan 0.000 0.502 25 T N -1.941 112.621 114.554 0.014 0.000 2.948 25 T HA 0.301 4.652 4.350 0.000 0.000 0.285 25 T C 0.655 175.379 174.700 0.039 0.000 1.019 25 T CA -0.313 61.724 62.100 -0.105 0.000 1.013 25 T CB 1.520 70.327 68.868 -0.101 0.000 1.117 25 T HN 0.389 nan 8.240 nan 0.000 0.533 26 E N 0.123 120.396 120.200 0.122 0.000 2.085 26 E HA -0.245 4.105 4.350 0.000 0.000 0.194 26 E C 1.875 178.538 176.600 0.104 0.000 0.994 26 E CA 1.558 58.100 56.400 0.236 0.000 0.801 26 E CB -0.060 29.830 29.700 0.317 0.000 0.743 26 E HN 0.857 nan 8.360 nan 0.000 0.453 27 E N 0.269 120.503 120.200 0.057 0.000 2.058 27 E HA -0.259 4.091 4.350 0.000 0.000 0.194 27 E C 1.587 178.206 176.600 0.031 0.000 0.997 27 E CA 1.748 58.171 56.400 0.039 0.000 0.801 27 E CB -0.044 29.664 29.700 0.014 0.000 0.746 27 E HN 0.270 nan 8.360 nan 0.000 0.450 28 D N 0.531 120.940 120.400 0.016 0.000 2.104 28 D HA -0.173 4.467 4.640 0.000 0.000 0.194 28 D C 2.186 178.493 176.300 0.013 0.000 0.994 28 D CA 1.043 55.050 54.000 0.012 0.000 0.830 28 D CB -0.316 40.488 40.800 0.007 0.000 0.959 28 D HN 0.275 nan 8.370 nan 0.000 0.452 29 L N 0.323 121.530 121.223 -0.025 0.000 2.093 29 L HA -0.090 4.250 4.340 0.000 0.000 0.208 29 L C 2.601 179.515 176.870 0.073 0.000 1.085 29 L CA 0.974 55.769 54.840 -0.075 0.000 0.755 29 L CB -0.226 41.536 42.059 -0.496 0.000 0.904 29 L HN -0.065 nan 8.230 nan 0.000 0.435 30 R N -0.956 119.607 120.500 0.105 0.000 2.096 30 R HA -0.180 4.160 4.340 0.000 0.000 0.235 30 R C 2.493 178.840 176.300 0.080 0.000 1.127 30 R CA 1.585 57.759 56.100 0.123 0.000 0.968 30 R CB -0.869 29.496 30.300 0.109 0.000 0.861 30 R HN 0.459 nan 8.270 nan 0.000 0.440 31 C N 0.707 120.044 119.300 0.062 0.000 2.436 31 C HA -0.075 4.385 4.460 0.000 0.000 0.277 31 C C 2.675 177.704 174.990 0.065 0.000 1.241 31 C CA 0.647 59.699 59.018 0.055 0.000 1.721 31 C CB -0.573 27.194 27.740 0.046 0.000 2.043 31 C HN 0.412 nan 8.230 nan 0.000 0.472 32 M N 0.565 120.204 119.600 0.066 0.000 2.149 32 M HA -0.102 4.378 4.480 0.000 0.000 0.261 32 M C 2.096 178.420 176.300 0.040 0.000 1.064 32 M CA 1.997 57.332 55.300 0.058 0.000 1.102 32 M CB -1.906 30.724 32.600 0.050 0.000 1.369 32 M HN 0.488 nan 8.290 nan 0.000 0.408 33 T N 0.745 115.347 114.554 0.081 0.000 2.777 33 T HA -0.041 4.310 4.350 0.000 0.000 0.266 33 T C 1.756 176.475 174.700 0.031 0.000 1.040 33 T CA 1.502 63.652 62.100 0.083 0.000 1.141 33 T CB -0.260 68.680 68.868 0.120 0.000 0.868 33 T HN 0.495 nan 8.240 nan 0.000 0.444 34 A N 1.732 124.573 122.820 0.035 0.000 2.119 34 A HA 0.135 4.455 4.320 0.000 0.000 0.217 34 A C 1.707 179.309 177.584 0.030 0.000 1.153 34 A CA 0.765 52.818 52.037 0.026 0.000 0.692 34 A CB -0.559 18.460 19.000 0.031 0.000 0.799 34 A HN 0.562 nan 8.150 nan 0.000 0.458 35 S N -1.023 114.698 115.700 0.035 0.000 2.617 35 S HA 0.221 4.691 4.470 0.000 0.000 0.259 35 S C 0.851 175.457 174.600 0.011 0.000 1.301 35 S CA 0.334 58.567 58.200 0.056 0.000 0.984 35 S CB 0.902 64.167 63.200 0.108 0.000 0.954 35 S HN 0.165 nan 8.310 nan 0.000 0.572 36 S N 0.914 116.644 115.700 0.051 0.000 2.603 36 S HA 0.121 4.591 4.470 0.000 0.000 0.220 36 S C 0.855 175.422 174.600 -0.055 0.000 0.967 36 S CA 0.276 58.499 58.200 0.038 0.000 0.920 36 S CB -0.766 62.497 63.200 0.105 0.000 0.773 36 S HN 0.903 nan 8.310 nan 0.000 0.529 37 S N 0.819 116.305 115.700 -0.356 0.000 2.566 37 S HA 0.243 4.713 4.470 0.000 0.000 0.280 37 S C 1.455 175.947 174.600 -0.180 0.000 1.343 37 S CA -0.067 57.776 58.200 -0.596 0.000 1.036 37 S CB 1.050 63.524 63.200 -1.211 0.000 0.866 37 S HN 0.291 nan 8.310 nan 0.000 0.526 38 G N 1.199 109.967 108.800 -0.054 0.000 2.511 38 G HA2 0.450 4.410 3.960 0.000 0.000 0.217 38 G HA3 0.450 4.410 3.960 0.000 0.000 0.217 38 G C 0.388 175.395 174.900 0.178 0.000 1.133 38 G CA 0.407 45.560 45.100 0.089 0.000 0.792 38 G HN 1.363 nan 8.290 nan 0.000 0.539 39 A N -1.049 121.830 122.820 0.099 0.000 2.557 39 A HA 0.768 5.088 4.320 0.000 0.000 0.292 39 A C -1.432 176.196 177.584 0.074 0.000 1.139 39 A CA -0.537 51.616 52.037 0.194 0.000 0.665 39 A CB 0.810 20.102 19.000 0.487 0.000 1.285 39 A HN 0.880 nan 8.150 nan 0.000 0.433 40 L N -1.879 119.431 121.223 0.145 0.000 2.469 40 L HA 0.986 5.326 4.340 0.000 0.000 0.256 40 L C -1.452 175.525 176.870 0.179 0.000 1.006 40 L CA -1.042 53.852 54.840 0.091 0.000 0.832 40 L CB 1.717 43.802 42.059 0.043 0.000 1.421 40 L HN 0.993 nan 8.230 nan 0.000 0.410 41 V N 1.206 121.187 119.914 0.111 0.000 2.735 41 V HA 0.673 4.793 4.120 0.000 0.000 0.310 41 V C 0.143 176.262 176.094 0.042 0.000 1.061 41 V CA 0.239 62.617 62.300 0.130 0.000 0.913 41 V CB 2.405 34.276 31.823 0.080 0.000 1.005 41 V HN 1.144 nan 8.190 nan 0.000 0.428 42 S N 4.792 120.505 115.700 0.022 0.000 2.603 42 S HA 0.458 4.929 4.470 0.000 0.000 0.268 42 S C -0.083 174.420 174.600 -0.161 0.000 1.317 42 S CA -0.469 57.689 58.200 -0.070 0.000 1.012 42 S CB 0.913 64.067 63.200 -0.076 0.000 0.926 42 S HN 0.947 nan 8.310 nan 0.000 0.539 43 K N 1.578 121.831 120.400 -0.245 0.000 2.511 43 K HA 0.095 4.415 4.320 0.000 0.000 0.280 43 K C -0.203 176.192 176.600 -0.341 0.000 1.008 43 K CA 0.457 56.596 56.287 -0.246 0.000 1.050 43 K CB -0.231 32.162 32.500 -0.178 0.000 0.889 43 K HN 0.582 nan 8.250 nan 0.000 0.484 44 S N 3.540 119.138 115.700 -0.169 0.000 2.596 44 S HA 0.004 4.474 4.470 0.000 0.000 0.298 44 S C 0.128 174.651 174.600 -0.128 0.000 1.255 44 S CA -0.146 57.981 58.200 -0.123 0.000 1.083 44 S CB -0.966 62.198 63.200 -0.059 0.000 0.837 44 S HN 0.725 nan 8.310 nan 0.000 0.499 45 C N 3.051 122.295 119.300 -0.093 0.000 2.470 45 C HA 0.957 5.417 4.460 0.000 0.000 0.341 45 C C 0.463 175.507 174.990 0.089 0.000 1.190 45 C CA -0.875 58.158 59.018 0.025 0.000 1.904 45 C CB 0.769 28.585 27.740 0.126 0.000 2.354 45 C HN 0.796 nan 8.230 nan 0.000 0.509 46 T N -0.850 113.784 114.554 0.134 0.000 2.940 46 T HA 0.449 4.800 4.350 0.000 0.000 0.288 46 T C 0.815 175.602 174.700 0.146 0.000 1.045 46 T CA -0.239 61.917 62.100 0.093 0.000 1.018 46 T CB 1.270 70.177 68.868 0.066 0.000 1.151 46 T HN 0.701 nan 8.240 nan 0.000 0.529 47 S N 0.425 116.168 115.700 0.073 0.000 2.359 47 S HA 0.134 4.604 4.470 0.000 0.000 0.224 47 S C 1.184 175.872 174.600 0.148 0.000 1.035 47 S CA 1.102 59.357 58.200 0.091 0.000 1.018 47 S CB -0.621 62.584 63.200 0.008 0.000 0.876 47 S HN 1.050 nan 8.310 nan 0.000 0.448 48 A N 1.493 124.377 122.820 0.105 0.000 2.306 48 A HA 0.676 4.996 4.320 0.000 0.000 0.330 48 A C -2.780 174.867 177.584 0.105 0.000 1.146 48 A CA -2.012 50.083 52.037 0.097 0.000 0.827 48 A CB 0.254 19.291 19.000 0.061 0.000 1.178 48 A HN 0.079 nan 8.150 nan 0.000 0.490 49 P HA 0.253 nan 4.420 nan 0.000 0.268 49 P C -0.666 176.670 177.300 0.059 0.000 1.208 49 P CA 0.250 63.396 63.100 0.077 0.000 0.777 49 P CB 0.398 32.122 31.700 0.040 0.000 0.875 50 R N 1.585 122.119 120.500 0.057 0.000 2.628 50 R HA 0.230 4.570 4.340 0.000 0.000 0.288 50 R C 0.131 176.448 176.300 0.029 0.000 0.980 50 R CA -0.620 55.505 56.100 0.041 0.000 0.891 50 R CB 1.525 31.852 30.300 0.046 0.000 1.188 50 R HN 0.340 nan 8.270 nan 0.000 0.450 51 D N 1.158 121.570 120.400 0.021 0.000 2.277 51 D HA 0.066 4.706 4.640 0.000 0.000 0.208 51 D C 1.083 177.394 176.300 0.018 0.000 0.962 51 D CA 1.397 55.406 54.000 0.014 0.000 0.865 51 D CB 0.168 40.975 40.800 0.011 0.000 0.939 51 D HN 0.822 nan 8.370 nan 0.000 0.510 52 G N 0.486 109.299 108.800 0.022 0.000 2.725 52 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 52 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 52 G C -0.211 174.704 174.900 0.025 0.000 1.357 52 G CA -0.600 44.514 45.100 0.025 0.000 0.866 52 G HN 0.152 nan 8.290 nan 0.000 0.548 53 N N 1.378 120.096 118.700 0.029 0.000 2.424 53 N HA 0.529 5.270 4.740 0.000 0.000 0.257 53 N C -2.233 173.296 175.510 0.032 0.000 1.250 53 N CA -0.884 52.185 53.050 0.032 0.000 0.946 53 N CB 0.138 38.648 38.487 0.039 0.000 1.175 53 N HN 0.383 nan 8.380 nan 0.000 0.477 54 P HA 0.086 nan 4.420 nan 0.000 0.268 54 P C -0.355 176.966 177.300 0.036 0.000 1.205 54 P CA 0.153 63.271 63.100 0.030 0.000 0.771 54 P CB 0.608 32.325 31.700 0.027 0.000 0.858 55 E N 3.298 123.517 120.200 0.033 0.000 2.349 55 E HA 0.242 4.592 4.350 0.000 0.000 0.265 55 E C -1.880 174.741 176.600 0.035 0.000 1.064 55 E CA -1.734 54.689 56.400 0.038 0.000 0.886 55 E CB -0.084 29.636 29.700 0.033 0.000 1.036 55 E HN 0.428 nan 8.360 nan 0.000 0.413 56 P HA 0.066 nan 4.420 nan 0.000 0.275 56 P C -0.435 176.901 177.300 0.061 0.000 1.227 56 P CA 0.011 63.141 63.100 0.050 0.000 0.781 56 P CB 0.721 32.447 31.700 0.043 0.000 0.906 57 R N 1.344 121.894 120.500 0.084 0.000 2.539 57 R HA 0.236 4.576 4.340 0.000 0.000 0.342 57 R C -0.799 175.596 176.300 0.158 0.000 0.941 57 R CA -0.426 55.733 56.100 0.098 0.000 1.146 57 R CB 0.280 30.631 30.300 0.085 0.000 1.541 57 R HN 0.423 nan 8.270 nan 0.000 0.525 58 Y N 1.401 121.713 120.300 0.021 0.000 2.433 58 Y HA 0.609 5.160 4.550 0.000 0.000 0.337 58 Y C -1.576 174.322 175.900 -0.004 0.000 1.026 58 Y CA -1.075 57.035 58.100 0.017 0.000 1.037 58 Y CB 2.079 40.541 38.460 0.003 0.000 1.245 58 Y HN -0.114 nan 8.280 nan 0.000 0.443 59 M N 5.213 124.389 119.600 -0.706 0.000 2.324 59 M HA 0.654 5.134 4.480 0.000 0.000 0.288 59 M C -1.234 174.538 176.300 -0.879 0.000 1.097 59 M CA -0.631 54.299 55.300 -0.617 0.000 0.928 59 M CB 1.730 34.196 32.600 -0.223 0.000 1.648 59 M HN 0.808 nan 8.290 nan 0.000 0.460 60 A N 2.880 125.171 122.820 -0.881 0.000 2.356 60 A HA 1.023 5.343 4.320 0.000 0.000 0.323 60 A C -1.462 175.572 177.584 -0.915 0.000 1.119 60 A CA -0.331 51.343 52.037 -0.605 0.000 0.790 60 A CB 1.294 20.183 19.000 -0.186 0.000 1.273 60 A HN 0.685 nan 8.150 nan 0.000 0.452 61 F N -0.355 119.599 119.950 0.007 0.000 2.715 61 F HA 0.518 5.046 4.527 0.000 0.000 0.318 61 F C -1.741 174.057 175.800 -0.004 0.000 1.141 61 F CA -1.592 56.416 58.000 0.012 0.000 0.950 61 F CB 1.301 40.324 39.000 0.040 0.000 1.374 61 F HN 0.362 nan 8.300 nan 0.000 0.477 62 P HA -0.087 nan 4.420 nan 0.000 0.216 62 P C 1.212 178.462 177.300 -0.082 0.000 1.150 62 P CA 1.544 64.657 63.100 0.022 0.000 0.843 62 P CB 0.259 31.961 31.700 0.003 0.000 0.787 63 L N -3.120 118.013 121.223 -0.149 0.000 2.607 63 L HA 0.356 4.696 4.340 0.000 0.000 0.228 63 L C 1.241 177.828 176.870 -0.471 0.000 1.123 63 L CA 0.153 54.701 54.840 -0.487 0.000 0.890 63 L CB -0.216 41.306 42.059 -0.895 0.000 1.103 63 L HN 0.128 nan 8.230 nan 0.000 0.468 64 G N -0.298 108.511 108.800 0.016 0.000 2.373 64 G HA2 0.094 4.054 3.960 0.000 0.000 0.250 64 G HA3 0.094 4.054 3.960 0.000 0.000 0.250 64 G C -1.297 173.813 174.900 0.350 0.000 1.304 64 G CA 0.047 45.311 45.100 0.274 0.000 0.948 64 G HN 0.090 nan 8.290 nan 0.000 0.474 65 S N -1.232 114.661 115.700 0.322 0.000 2.595 65 S HA 0.829 5.299 4.470 0.000 0.000 0.281 65 S C -0.932 173.742 174.600 0.124 0.000 1.117 65 S CA -0.516 57.765 58.200 0.136 0.000 0.873 65 S CB 2.192 65.406 63.200 0.023 0.000 1.108 65 S HN 1.557 nan 8.310 nan 0.000 0.477 66 I N 1.969 122.540 120.570 0.002 0.000 2.545 66 I HA 0.670 4.840 4.170 0.000 0.000 0.292 66 I C -1.648 174.453 176.117 -0.026 0.000 1.040 66 I CA -0.661 60.646 61.300 0.012 0.000 1.068 66 I CB 1.805 39.816 38.000 0.020 0.000 1.251 66 I HN 1.084 nan 8.210 nan 0.000 0.424 67 N N 3.258 121.996 118.700 0.064 0.000 2.396 67 N HA 0.427 5.167 4.740 0.000 0.000 0.275 67 N C -1.683 173.887 175.510 0.100 0.000 1.218 67 N CA -0.677 52.447 53.050 0.123 0.000 0.812 67 N CB 2.211 40.855 38.487 0.262 0.000 1.592 67 N HN 0.256 nan 8.380 nan 0.000 0.480 68 S N 1.669 117.428 115.700 0.099 0.000 2.235 68 S HA 0.241 4.711 4.470 0.000 0.000 0.152 68 S C 0.468 175.113 174.600 0.074 0.000 1.649 68 S CA -0.653 57.595 58.200 0.081 0.000 1.277 68 S CB -0.268 62.978 63.200 0.077 0.000 1.299 68 S HN 0.591 nan 8.310 nan 0.000 0.388 69 M N 1.437 121.082 119.600 0.076 0.000 2.086 69 M HA 0.147 4.627 4.480 0.000 0.000 0.261 69 M C 1.872 178.198 176.300 0.043 0.000 1.067 69 M CA 1.799 57.135 55.300 0.061 0.000 1.116 69 M CB -1.715 30.915 32.600 0.050 0.000 1.348 69 M HN 0.914 nan 8.290 nan 0.000 0.407 70 G N 0.522 109.343 108.800 0.036 0.000 2.165 70 G HA2 -0.221 3.740 3.960 0.000 0.000 0.226 70 G HA3 -0.221 3.740 3.960 0.000 0.000 0.226 70 G C 0.307 175.221 174.900 0.024 0.000 1.035 70 G CA 0.100 45.217 45.100 0.028 0.000 0.744 70 G HN 0.509 nan 8.290 nan 0.000 0.501 71 L N -1.868 119.367 121.223 0.020 0.000 3.597 71 L HA -0.124 4.216 4.340 0.000 0.000 0.440 71 L C -1.455 175.433 176.870 0.029 0.000 1.277 71 L CA 0.491 55.342 54.840 0.018 0.000 0.852 71 L CB -1.336 40.733 42.059 0.016 0.000 1.708 71 L HN 0.401 nan 8.230 nan 0.000 0.885 72 P HA 0.169 nan 4.420 nan 0.000 0.271 72 P C -0.556 176.775 177.300 0.051 0.000 1.226 72 P CA 0.351 63.471 63.100 0.032 0.000 0.765 72 P CB 0.992 32.705 31.700 0.021 0.000 0.835 73 N N 1.272 120.021 118.700 0.081 0.000 2.961 73 N HA 0.194 4.934 4.740 0.000 0.000 0.245 73 N C -0.070 175.540 175.510 0.166 0.000 1.404 73 N CA -0.937 52.216 53.050 0.171 0.000 0.880 73 N CB 0.291 38.895 38.487 0.196 0.000 1.461 73 N HN 0.021 nan 8.380 nan 0.000 0.510 74 L N 0.320 121.661 121.223 0.196 0.000 2.599 74 L HA 0.366 4.706 4.340 0.000 0.000 0.230 74 L C 0.844 177.751 176.870 0.063 0.000 1.141 74 L CA 0.636 55.434 54.840 -0.070 0.000 0.877 74 L CB -1.269 40.432 42.059 -0.597 0.000 1.009 74 L HN 0.995 nan 8.230 nan 0.000 0.447 75 G N -0.811 108.161 108.800 0.286 0.000 2.719 75 G HA2 -0.296 3.665 3.960 0.000 0.000 0.686 75 G HA3 -0.296 3.665 3.960 0.000 0.000 0.686 75 G C -0.075 175.080 174.900 0.424 0.000 1.201 75 G CA -0.225 45.053 45.100 0.297 0.000 0.768 75 G HN 0.023 nan 8.290 nan 0.000 0.629 76 F N 1.242 121.351 119.950 0.265 0.000 2.120 76 F HA -0.119 4.409 4.527 0.000 0.000 0.300 76 F C 2.217 178.136 175.800 0.199 0.000 1.095 76 F CA 2.755 60.910 58.000 0.259 0.000 1.249 76 F CB -0.050 39.035 39.000 0.141 0.000 0.995 76 F HN 0.528 nan 8.300 nan 0.000 0.480 77 D N -0.015 120.431 120.400 0.077 0.000 2.133 77 D HA -0.265 4.376 4.640 0.000 0.000 0.195 77 D C 2.058 178.276 176.300 -0.136 0.000 0.997 77 D CA 1.801 55.759 54.000 -0.070 0.000 0.840 77 D CB -0.917 39.916 40.800 0.056 0.000 0.947 77 D HN 0.418 nan 8.370 nan 0.000 0.452 78 F N 0.415 120.242 119.950 -0.205 0.000 2.102 78 F HA -0.257 4.270 4.527 0.000 0.000 0.298 78 F C 2.031 177.623 175.800 -0.347 0.000 1.105 78 F CA 1.377 59.188 58.000 -0.314 0.000 1.239 78 F CB -0.554 38.160 39.000 -0.478 0.000 0.991 78 F HN -0.053 nan 8.300 nan 0.000 0.474 79 Y N -0.205 119.990 120.300 -0.176 0.000 2.242 79 Y HA -0.155 4.396 4.550 0.000 0.000 0.291 79 Y C 2.232 177.959 175.900 -0.287 0.000 1.137 79 Y CA 1.261 59.220 58.100 -0.235 0.000 1.181 79 Y CB -1.073 37.387 38.460 0.000 0.000 0.989 79 Y HN 0.188 nan 8.280 nan 0.000 0.527 80 L N 0.747 121.754 121.223 -0.359 0.000 2.046 80 L HA -0.190 4.150 4.340 0.000 0.000 0.208 80 L C 2.392 179.122 176.870 -0.232 0.000 1.077 80 L CA 1.860 56.470 54.840 -0.383 0.000 0.747 80 L CB -0.616 41.008 42.059 -0.726 0.000 0.896 80 L HN 0.122 nan 8.230 nan 0.000 0.432 81 K N -1.849 118.385 120.400 -0.276 0.000 2.057 81 K HA -0.274 4.047 4.320 0.000 0.000 0.207 81 K C 2.287 178.748 176.600 -0.232 0.000 1.049 81 K CA 1.777 57.932 56.287 -0.221 0.000 0.931 81 K CB -0.462 31.911 32.500 -0.212 0.000 0.714 81 K HN 0.400 nan 8.250 nan 0.000 0.440 82 Y N 0.919 120.934 120.300 -0.475 0.000 2.097 82 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 82 Y C 2.045 177.862 175.900 -0.139 0.000 1.152 82 Y CA 1.967 59.841 58.100 -0.376 0.000 1.136 82 Y CB -0.543 37.600 38.460 -0.528 0.000 0.975 82 Y HN 0.168 nan 8.280 nan 0.000 0.498 83 A N -1.022 121.764 122.820 -0.056 0.000 1.933 83 A HA -0.169 4.152 4.320 0.000 0.000 0.218 83 A C 2.398 180.024 177.584 0.071 0.000 1.175 83 A CA 2.059 54.114 52.037 0.030 0.000 0.628 83 A CB -1.042 18.033 19.000 0.125 0.000 0.814 83 A HN 0.506 nan 8.150 nan 0.000 0.444 84 S N -0.652 115.036 115.700 -0.020 0.000 2.377 84 S HA -0.054 4.416 4.470 0.000 0.000 0.223 84 S C 1.203 175.789 174.600 -0.024 0.000 1.030 84 S CA 1.344 59.539 58.200 -0.008 0.000 0.970 84 S CB -0.131 63.045 63.200 -0.039 0.000 0.830 84 S HN 0.640 nan 8.310 nan 0.000 0.473 85 D N -0.227 120.118 120.400 -0.092 0.000 2.469 85 D HA 0.283 4.924 4.640 0.000 0.000 0.240 85 D C 1.476 177.691 176.300 -0.142 0.000 1.087 85 D CA 0.274 54.219 54.000 -0.092 0.000 0.876 85 D CB 0.201 40.952 40.800 -0.082 0.000 1.160 85 D HN 0.262 nan 8.370 nan 0.000 0.497 86 L N -0.438 120.617 121.223 -0.279 0.000 2.500 86 L HA 0.144 4.484 4.340 0.000 0.000 0.219 86 L C 1.126 177.693 176.870 -0.505 0.000 1.057 86 L CA -0.048 54.586 54.840 -0.344 0.000 0.854 86 L CB 0.131 42.018 42.059 -0.287 0.000 1.078 86 L HN 0.082 nan 8.230 nan 0.000 0.480 87 H N 1.816 120.337 119.070 -0.914 0.000 2.886 87 H HA -0.031 4.525 4.556 0.000 0.000 0.329 87 H C -0.809 174.221 175.328 -0.496 0.000 1.044 87 H CA 0.021 55.548 56.048 -0.869 0.000 1.456 87 H CB 0.996 30.110 29.762 -1.080 0.000 1.464 87 H HN -0.029 nan 8.280 nan 0.000 0.573 88 D N 4.958 124.762 120.400 -0.993 0.000 2.453 88 D HA -0.018 4.622 4.640 0.000 0.000 0.223 88 D C 0.244 176.111 176.300 -0.722 0.000 1.183 88 D CA -0.134 53.494 54.000 -0.620 0.000 0.933 88 D CB -0.264 40.309 40.800 -0.378 0.000 1.038 88 D HN 0.512 nan 8.370 nan 0.000 0.513 89 Y N 1.158 121.297 120.300 -0.269 0.000 2.497 89 Y HA -0.172 4.378 4.550 0.000 0.000 0.292 89 Y C 2.622 178.478 175.900 -0.073 0.000 1.137 89 Y CA 0.982 59.050 58.100 -0.054 0.000 1.285 89 Y CB -0.091 38.387 38.460 0.031 0.000 0.991 89 Y HN 0.405 nan 8.280 nan 0.000 0.556 90 S N -0.634 115.073 115.700 0.012 0.000 2.474 90 S HA -0.121 4.349 4.470 0.000 0.000 0.235 90 S C 1.844 176.421 174.600 -0.038 0.000 0.997 90 S CA 0.620 58.812 58.200 -0.013 0.000 0.949 90 S CB -0.018 63.165 63.200 -0.027 0.000 0.766 90 S HN 0.229 nan 8.310 nan 0.000 0.517 91 K N 1.748 122.097 120.400 -0.084 0.000 2.044 91 K HA 0.175 4.495 4.320 0.000 0.000 0.204 91 K C 0.738 177.323 176.600 -0.025 0.000 1.045 91 K CA 1.156 57.402 56.287 -0.069 0.000 0.951 91 K CB -0.141 32.291 32.500 -0.113 0.000 0.738 91 K HN 0.796 nan 8.250 nan 0.000 0.443 92 K N -0.345 120.059 120.400 0.006 0.000 2.625 92 K HA 0.346 4.666 4.320 0.000 0.000 0.284 92 K C -3.255 173.406 176.600 0.102 0.000 0.984 92 K CA -1.603 54.704 56.287 0.035 0.000 0.865 92 K CB 1.454 33.985 32.500 0.051 0.000 1.468 92 K HN -0.299 nan 8.250 nan 0.000 0.407 93 P HA 0.105 nan 4.420 nan 0.000 0.272 93 P C -1.159 176.090 177.300 -0.085 0.000 1.223 93 P CA -0.545 62.506 63.100 -0.083 0.000 0.784 93 P CB 0.402 31.834 31.700 -0.446 0.000 0.923 94 L N 3.472 124.569 121.223 -0.209 0.000 2.341 94 L HA 0.570 4.911 4.340 0.000 0.000 0.278 94 L C -1.401 175.330 176.870 -0.231 0.000 1.005 94 L CA -0.351 54.330 54.840 -0.264 0.000 0.818 94 L CB 0.378 42.094 42.059 -0.572 0.000 1.259 94 L HN 0.123 nan 8.230 nan 0.000 0.418 95 F N 5.058 125.014 119.950 0.010 0.000 2.422 95 F HA 0.555 5.083 4.527 0.000 0.000 0.333 95 F C -0.208 175.636 175.800 0.074 0.000 1.095 95 F CA -0.486 57.565 58.000 0.085 0.000 1.038 95 F CB 1.632 40.702 39.000 0.116 0.000 1.156 95 F HN 0.341 nan 8.300 nan 0.000 0.483 96 L N 2.498 123.888 121.223 0.277 0.000 2.325 96 L HA 0.497 4.837 4.340 0.000 0.000 0.281 96 L C -0.300 176.668 176.870 0.162 0.000 1.004 96 L CA -0.293 54.656 54.840 0.180 0.000 0.823 96 L CB 1.292 43.457 42.059 0.177 0.000 1.236 96 L HN 0.625 nan 8.230 nan 0.000 0.415 97 S N 5.953 121.699 115.700 0.076 0.000 2.499 97 S HA 0.600 5.070 4.470 0.000 0.000 0.279 97 S C -0.384 174.217 174.600 0.002 0.000 1.219 97 S CA -0.733 57.491 58.200 0.041 0.000 1.062 97 S CB 0.490 63.693 63.200 0.004 0.000 0.978 97 S HN 0.531 nan 8.310 nan 0.000 0.489 98 I N 1.952 122.525 120.570 0.004 0.000 2.530 98 I HA 0.731 4.902 4.170 0.000 0.000 0.297 98 I C -0.236 175.865 176.117 -0.026 0.000 1.011 98 I CA -0.516 60.779 61.300 -0.009 0.000 1.107 98 I CB 2.298 40.275 38.000 -0.038 0.000 1.285 98 I HN 0.509 nan 8.210 nan 0.000 0.436 99 S N 4.073 119.763 115.700 -0.018 0.000 2.407 99 S HA 0.489 4.959 4.470 0.000 0.000 0.166 99 S C 0.170 174.771 174.600 0.003 0.000 1.445 99 S CA -0.350 57.844 58.200 -0.010 0.000 1.260 99 S CB -0.221 62.968 63.200 -0.017 0.000 1.401 99 S HN 1.123 nan 8.310 nan 0.000 0.379 100 G N 1.138 109.935 108.800 -0.006 0.000 2.559 100 G HA2 0.278 4.238 3.960 0.000 0.000 0.235 100 G HA3 0.278 4.238 3.960 0.000 0.000 0.235 100 G C 0.686 175.608 174.900 0.037 0.000 1.266 100 G CA -0.383 44.711 45.100 -0.010 0.000 0.847 100 G HN 0.656 nan 8.290 nan 0.000 0.583 101 L N 0.736 121.973 121.223 0.023 0.000 2.591 101 L HA 0.209 4.550 4.340 0.000 0.000 0.228 101 L C 1.141 178.051 176.870 0.067 0.000 1.133 101 L CA 0.333 55.199 54.840 0.043 0.000 0.880 101 L CB -0.663 41.409 42.059 0.022 0.000 1.033 101 L HN 0.610 nan 8.230 nan 0.000 0.450 102 S N -3.283 112.439 115.700 0.038 0.000 2.596 102 S HA 0.205 4.675 4.470 0.000 0.000 0.270 102 S C 0.185 174.624 174.600 -0.269 0.000 1.155 102 S CA -0.494 57.695 58.200 -0.019 0.000 0.827 102 S CB 1.995 65.164 63.200 -0.053 0.000 1.130 102 S HN -0.239 nan 8.310 nan 0.000 0.467 103 V N 1.247 120.801 119.914 -0.600 0.000 2.407 103 V HA -0.134 3.987 4.120 0.000 0.000 0.248 103 V C 2.197 178.036 176.094 -0.425 0.000 1.055 103 V CA 2.738 64.507 62.300 -0.886 0.000 1.049 103 V CB -1.077 30.224 31.823 -0.869 0.000 0.662 103 V HN 0.950 nan 8.190 nan 0.000 0.455 104 E N 0.079 120.119 120.200 -0.267 0.000 2.077 104 E HA -0.250 4.100 4.350 0.000 0.000 0.193 104 E C 2.184 178.682 176.600 -0.171 0.000 0.989 104 E CA 1.767 58.060 56.400 -0.179 0.000 0.800 104 E CB -0.273 29.356 29.700 -0.119 0.000 0.746 104 E HN 0.785 nan 8.360 nan 0.000 0.452 105 E N 0.305 120.408 120.200 -0.161 0.000 2.077 105 E HA -0.202 4.148 4.350 0.000 0.000 0.193 105 E C 1.668 178.150 176.600 -0.196 0.000 0.989 105 E CA 0.987 57.300 56.400 -0.146 0.000 0.800 105 E CB 0.060 29.701 29.700 -0.098 0.000 0.746 105 E HN 0.160 nan 8.360 nan 0.000 0.452 106 N N 0.275 118.846 118.700 -0.215 0.000 2.120 106 N HA -0.147 4.593 4.740 0.000 0.000 0.188 106 N C 1.945 177.293 175.510 -0.270 0.000 1.024 106 N CA 1.145 54.050 53.050 -0.240 0.000 0.852 106 N CB -0.321 38.031 38.487 -0.226 0.000 1.003 106 N HN 0.066 nan 8.380 nan 0.000 0.424 107 V N 1.829 121.594 119.914 -0.248 0.000 2.287 107 V HA -0.234 3.886 4.120 0.000 0.000 0.248 107 V C 2.468 178.453 176.094 -0.182 0.000 1.053 107 V CA 1.838 64.017 62.300 -0.202 0.000 1.027 107 V CB -0.988 30.734 31.823 -0.169 0.000 0.646 107 V HN 0.297 nan 8.190 nan 0.000 0.447 108 A N -0.663 122.044 122.820 -0.188 0.000 1.892 108 A HA -0.288 4.033 4.320 0.000 0.000 0.218 108 A C 2.248 179.663 177.584 -0.280 0.000 1.188 108 A CA 2.511 54.439 52.037 -0.181 0.000 0.631 108 A CB -0.485 18.419 19.000 -0.160 0.000 0.822 108 A HN 0.512 nan 8.150 nan 0.000 0.447 109 M N -0.365 118.965 119.600 -0.449 0.000 2.099 109 M HA -0.121 4.359 4.480 0.000 0.000 0.262 109 M C 2.257 178.272 176.300 -0.476 0.000 1.067 109 M CA 1.826 56.605 55.300 -0.868 0.000 1.124 109 M CB -0.513 31.474 32.600 -1.022 0.000 1.353 109 M HN 0.473 nan 8.290 nan 0.000 0.410 110 V N -1.376 118.363 119.914 -0.291 0.000 2.515 110 V HA -0.196 3.924 4.120 0.000 0.000 0.250 110 V C 2.065 178.220 176.094 0.102 0.000 1.058 110 V CA 1.514 63.736 62.300 -0.130 0.000 1.064 110 V CB -1.004 30.633 31.823 -0.309 0.000 0.675 110 V HN 0.398 nan 8.190 nan 0.000 0.461 111 R N 0.401 120.908 120.500 0.012 0.000 2.105 111 R HA -0.092 4.249 4.340 0.000 0.000 0.239 111 R C 2.582 178.939 176.300 0.095 0.000 1.135 111 R CA 2.122 58.252 56.100 0.050 0.000 0.967 111 R CB -0.344 29.956 30.300 0.000 0.000 0.861 111 R HN 0.521 nan 8.270 nan 0.000 0.442 112 R N -0.162 120.407 120.500 0.115 0.000 2.173 112 R HA 0.004 4.345 4.340 0.000 0.000 0.208 112 R C 2.070 178.558 176.300 0.312 0.000 1.035 112 R CA 0.268 56.500 56.100 0.219 0.000 1.004 112 R CB -0.109 30.383 30.300 0.319 0.000 0.917 112 R HN 0.073 nan 8.270 nan 0.000 0.462 113 L N 0.788 122.241 121.223 0.384 0.000 2.109 113 L HA 0.048 4.388 4.340 0.000 0.000 0.207 113 L C 2.144 179.217 176.870 0.338 0.000 1.086 113 L CA 1.557 56.642 54.840 0.409 0.000 0.760 113 L CB -0.570 41.744 42.059 0.425 0.000 0.910 113 L HN 0.097 nan 8.230 nan 0.000 0.437 114 A N 0.966 123.975 122.820 0.316 0.000 1.884 114 A HA -0.173 4.148 4.320 0.000 0.000 0.219 114 A C 0.032 177.628 177.584 0.019 0.000 1.197 114 A CA 2.256 54.336 52.037 0.072 0.000 0.637 114 A CB -2.300 16.670 19.000 -0.050 0.000 0.827 114 A HN 0.507 nan 8.150 nan 0.000 0.450 115 P HA -0.068 nan 4.420 nan 0.000 0.220 115 P C 1.522 178.835 177.300 0.022 0.000 1.148 115 P CA 1.351 64.462 63.100 0.018 0.000 0.803 115 P CB -0.224 31.491 31.700 0.026 0.000 0.782 116 V N 0.613 120.562 119.914 0.058 0.000 2.453 116 V HA -0.138 3.982 4.120 0.000 0.000 0.247 116 V C 2.798 178.919 176.094 0.044 0.000 1.048 116 V CA 1.873 64.201 62.300 0.048 0.000 1.049 116 V CB -1.662 30.202 31.823 0.068 0.000 0.672 116 V HN 0.085 nan 8.190 nan 0.000 0.457 117 A N -0.209 122.666 122.820 0.092 0.000 1.908 117 A HA -0.312 4.009 4.320 0.000 0.000 0.218 117 A C 2.189 179.779 177.584 0.010 0.000 1.181 117 A CA 2.287 54.378 52.037 0.091 0.000 0.627 117 A CB -0.550 18.552 19.000 0.170 0.000 0.818 117 A HN 0.519 nan 8.150 nan 0.000 0.445 118 Q N -0.268 119.518 119.800 -0.023 0.000 2.084 118 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 118 Q C 1.955 177.921 176.000 -0.056 0.000 0.978 118 Q CA 2.314 58.090 55.803 -0.046 0.000 0.844 118 Q CB -0.270 28.436 28.738 -0.053 0.000 0.898 118 Q HN 0.682 nan 8.270 nan 0.000 0.426 119 E N -0.528 119.638 120.200 -0.057 0.000 2.046 119 E HA -0.094 4.256 4.350 0.000 0.000 0.190 119 E C 1.195 177.711 176.600 -0.141 0.000 0.982 119 E CA 1.316 57.668 56.400 -0.080 0.000 0.800 119 E CB 0.121 29.785 29.700 -0.060 0.000 0.756 119 E HN 0.091 nan 8.360 nan 0.000 0.449 120 K N -1.446 118.846 120.400 -0.179 0.000 2.348 120 K HA 0.262 4.582 4.320 0.000 0.000 0.194 120 K C 1.069 177.378 176.600 -0.486 0.000 1.052 120 K CA 0.733 56.776 56.287 -0.406 0.000 1.004 120 K CB 0.907 33.171 32.500 -0.394 0.000 0.873 120 K HN 0.275 nan 8.250 nan 0.000 0.523 121 G N 1.911 110.604 108.800 -0.178 0.000 2.143 121 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 121 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 121 G C 0.223 175.179 174.900 0.093 0.000 0.981 121 G CA 0.382 45.488 45.100 0.010 0.000 0.665 121 G HN 0.200 nan 8.290 nan 0.000 0.528 122 V N 0.681 120.639 119.914 0.073 0.000 2.694 122 V HA 0.444 4.565 4.120 0.000 0.000 0.306 122 V C 0.739 176.894 176.094 0.101 0.000 1.054 122 V CA 0.379 62.763 62.300 0.139 0.000 1.161 122 V CB 0.810 32.760 31.823 0.210 0.000 0.916 122 V HN 0.360 nan 8.190 nan 0.000 0.490 123 L N 6.890 128.107 121.223 -0.010 0.000 2.313 123 L HA 0.461 4.802 4.340 0.000 0.000 0.283 123 L C -0.372 176.705 176.870 0.346 0.000 1.013 123 L CA -0.736 54.172 54.840 0.113 0.000 0.816 123 L CB 1.611 43.535 42.059 -0.225 0.000 1.236 123 L HN 0.608 nan 8.230 nan 0.000 0.419 124 L N 3.720 125.190 121.223 0.410 0.000 2.360 124 L HA 0.257 4.597 4.340 0.000 0.000 0.276 124 L C 0.003 177.121 176.870 0.413 0.000 1.121 124 L CA 0.487 55.502 54.840 0.293 0.000 0.845 124 L CB 0.771 42.813 42.059 -0.029 0.000 1.143 124 L HN 0.613 nan 8.230 nan 0.000 0.452 125 E N 4.705 125.111 120.200 0.344 0.000 2.114 125 E HA 0.293 4.644 4.350 0.000 0.000 0.266 125 E C -1.461 175.185 176.600 0.077 0.000 0.896 125 E CA -0.902 55.648 56.400 0.249 0.000 0.750 125 E CB 1.215 31.111 29.700 0.327 0.000 1.121 125 E HN 0.655 nan 8.360 nan 0.000 0.413 126 L N 5.434 126.671 121.223 0.023 0.000 2.278 126 L HA 0.313 4.653 4.340 0.000 0.000 0.287 126 L C -0.604 176.249 176.870 -0.028 0.000 1.072 126 L CA -0.247 54.582 54.840 -0.019 0.000 0.819 126 L CB 0.733 42.786 42.059 -0.010 0.000 1.176 126 L HN 0.418 nan 8.230 nan 0.000 0.435 127 N N 5.421 124.102 118.700 -0.033 0.000 2.415 127 N HA 0.181 4.921 4.740 0.000 0.000 0.246 127 N C -0.279 175.185 175.510 -0.076 0.000 1.078 127 N CA 0.011 53.030 53.050 -0.051 0.000 0.942 127 N CB 0.403 38.865 38.487 -0.043 0.000 1.140 127 N HN 0.762 nan 8.380 nan 0.000 0.501 128 L N 2.117 123.271 121.223 -0.116 0.000 2.928 128 L HA 0.201 4.541 4.340 0.000 0.000 0.246 128 L C 0.443 177.176 176.870 -0.229 0.000 1.239 128 L CA -0.056 54.673 54.840 -0.185 0.000 1.035 128 L CB -0.068 41.882 42.059 -0.183 0.000 1.360 128 L HN 0.540 nan 8.230 nan 0.000 0.529 129 S N -2.834 112.747 115.700 -0.198 0.000 3.101 129 S HA 0.040 4.510 4.470 0.000 0.000 0.252 129 S C 0.058 174.549 174.600 -0.183 0.000 0.920 129 S CA -0.558 57.492 58.200 -0.250 0.000 1.158 129 S CB -0.451 62.593 63.200 -0.259 0.000 1.125 129 S HN 0.269 nan 8.310 nan 0.000 0.608 130 C N 5.321 124.542 119.300 -0.130 0.000 2.657 130 C HA 0.452 4.912 4.460 0.000 0.000 0.404 130 C C -1.369 173.572 174.990 -0.082 0.000 1.369 130 C CA -0.967 58.002 59.018 -0.081 0.000 1.665 130 C CB 0.278 27.987 27.740 -0.053 0.000 2.453 130 C HN 0.509 nan 8.230 nan 0.000 0.599 131 P HA 0.187 nan 4.420 nan 0.000 0.272 131 P C 0.105 177.409 177.300 0.007 0.000 1.408 131 P CA 0.513 63.596 63.100 -0.029 0.000 0.996 131 P CB 0.107 31.801 31.700 -0.010 0.000 1.481 132 N N -0.782 117.922 118.700 0.007 0.000 2.159 132 N HA 0.091 4.831 4.740 0.000 0.000 0.217 132 N C -0.091 175.431 175.510 0.020 0.000 1.223 132 N CA 0.107 53.172 53.050 0.025 0.000 0.896 132 N CB 1.210 39.719 38.487 0.036 0.000 1.064 132 N HN -0.039 nan 8.380 nan 0.000 0.518 133 V N 3.780 123.698 119.914 0.007 0.000 2.408 133 V HA 0.254 4.374 4.120 0.000 0.000 0.267 133 V C -2.087 174.008 176.094 0.002 0.000 1.047 133 V CA -1.469 60.835 62.300 0.007 0.000 0.937 133 V CB 1.029 32.854 31.823 0.004 0.000 0.999 133 V HN -0.070 nan 8.190 nan 0.000 0.472 134 P HA 0.176 nan 4.420 nan 0.000 0.262 134 P C 0.979 178.274 177.300 -0.008 0.000 1.182 134 P CA 1.233 64.331 63.100 -0.004 0.000 0.761 134 P CB 0.504 32.204 31.700 -0.001 0.000 0.795 135 G N 1.950 110.741 108.800 -0.015 0.000 2.159 135 G HA2 -0.223 3.738 3.960 0.000 0.000 0.256 135 G HA3 -0.223 3.738 3.960 0.000 0.000 0.256 135 G C 0.055 174.948 174.900 -0.010 0.000 0.977 135 G CA -0.183 44.908 45.100 -0.014 0.000 0.652 135 G HN 0.526 nan 8.290 nan 0.000 0.531 136 K N 1.405 121.798 120.400 -0.012 0.000 2.540 136 K HA 0.344 4.664 4.320 0.000 0.000 0.218 136 K C -2.318 174.265 176.600 -0.027 0.000 1.017 136 K CA -1.427 54.852 56.287 -0.013 0.000 1.029 136 K CB 2.254 34.750 32.500 -0.007 0.000 1.348 136 K HN 0.270 nan 8.250 nan 0.000 0.508 137 P HA 0.026 nan 4.420 nan 0.000 0.270 137 P C -0.415 176.838 177.300 -0.078 0.000 1.223 137 P CA -0.217 62.865 63.100 -0.031 0.000 0.785 137 P CB 0.706 32.398 31.700 -0.013 0.000 0.923 138 Q N 0.538 120.271 119.800 -0.112 0.000 2.239 138 Q HA 0.015 4.355 4.340 0.000 0.000 0.286 138 Q C 1.384 177.229 176.000 -0.258 0.000 1.102 138 Q CA -0.284 55.365 55.803 -0.256 0.000 0.936 138 Q CB 0.255 28.677 28.738 -0.526 0.000 1.127 138 Q HN 0.179 nan 8.270 nan 0.000 0.380 139 V N 2.822 122.560 119.914 -0.292 0.000 2.282 139 V HA -0.333 3.787 4.120 0.000 0.000 0.249 139 V C 1.786 177.712 176.094 -0.279 0.000 1.057 139 V CA 2.399 64.482 62.300 -0.361 0.000 1.032 139 V CB -0.640 30.789 31.823 -0.657 0.000 0.645 139 V HN 0.945 nan 8.190 nan 0.000 0.447 140 A N -2.171 120.496 122.820 -0.255 0.000 2.235 140 A HA -0.047 4.273 4.320 0.000 0.000 0.208 140 A C 1.722 179.301 177.584 -0.008 0.000 1.172 140 A CA 0.478 52.464 52.037 -0.085 0.000 0.786 140 A CB -0.540 18.450 19.000 -0.015 0.000 0.804 140 A HN 0.580 nan 8.150 nan 0.000 0.479 141 Y N -0.279 119.886 120.300 -0.226 0.000 2.490 141 Y HA 0.134 4.684 4.550 0.000 0.000 0.281 141 Y C 0.333 175.920 175.900 -0.522 0.000 1.174 141 Y CA -0.614 57.279 58.100 -0.344 0.000 1.295 141 Y CB 0.163 38.491 38.460 -0.219 0.000 1.062 141 Y HN 0.316 nan 8.280 nan 0.000 0.522 142 D N -0.648 119.590 120.400 -0.270 0.000 2.454 142 D HA 0.120 4.760 4.640 0.000 0.000 0.247 142 D C 0.333 176.537 176.300 -0.161 0.000 1.129 142 D CA -0.424 53.435 54.000 -0.235 0.000 0.877 142 D CB 0.148 40.886 40.800 -0.104 0.000 1.082 142 D HN -0.116 nan 8.370 nan 0.000 0.537 143 F N 1.757 121.741 119.950 0.056 0.000 2.234 143 F HA -0.047 4.480 4.527 0.000 0.000 0.299 143 F C 2.257 178.100 175.800 0.071 0.000 1.087 143 F CA 0.602 58.641 58.000 0.064 0.000 1.340 143 F CB -0.287 38.743 39.000 0.050 0.000 1.031 143 F HN 0.385 nan 8.300 nan 0.000 0.500 144 E N 0.671 120.998 120.200 0.211 0.000 2.072 144 E HA -0.085 4.265 4.350 0.000 0.000 0.190 144 E C 2.240 178.926 176.600 0.144 0.000 0.982 144 E CA 1.251 57.748 56.400 0.163 0.000 0.803 144 E CB -0.496 29.277 29.700 0.121 0.000 0.755 144 E HN 0.178 nan 8.360 nan 0.000 0.453 145 A N 0.742 123.622 122.820 0.100 0.000 1.902 145 A HA -0.191 4.129 4.320 0.000 0.000 0.217 145 A C 2.377 180.016 177.584 0.092 0.000 1.181 145 A CA 1.966 54.063 52.037 0.100 0.000 0.623 145 A CB -0.717 18.285 19.000 0.003 0.000 0.818 145 A HN 0.462 nan 8.150 nan 0.000 0.443 146 M N -0.793 118.829 119.600 0.037 0.000 2.080 146 M HA -0.208 4.272 4.480 0.000 0.000 0.260 146 M C 2.330 178.701 176.300 0.119 0.000 1.068 146 M CA 2.256 57.580 55.300 0.039 0.000 1.109 146 M CB -0.188 32.488 32.600 0.127 0.000 1.342 146 M HN 0.488 nan 8.290 nan 0.000 0.405 147 R N -0.780 119.840 120.500 0.200 0.000 2.083 147 R HA -0.153 4.187 4.340 0.000 0.000 0.237 147 R C 1.802 178.228 176.300 0.210 0.000 1.137 147 R CA 2.346 58.609 56.100 0.272 0.000 0.951 147 R CB -0.599 29.885 30.300 0.307 0.000 0.851 147 R HN 0.403 nan 8.270 nan 0.000 0.434 148 T N 0.258 114.929 114.554 0.196 0.000 2.684 148 T HA -0.185 4.165 4.350 0.000 0.000 0.267 148 T C 1.486 176.263 174.700 0.128 0.000 1.036 148 T CA 1.730 63.927 62.100 0.162 0.000 1.148 148 T CB -0.475 68.489 68.868 0.161 0.000 0.863 148 T HN 0.284 nan 8.240 nan 0.000 0.436 149 Y N 1.271 121.543 120.300 -0.048 0.000 2.128 149 Y HA -0.033 4.517 4.550 0.000 0.000 0.284 149 Y C 2.261 178.059 175.900 -0.170 0.000 1.154 149 Y CA 0.717 58.759 58.100 -0.096 0.000 1.149 149 Y CB -0.663 37.744 38.460 -0.088 0.000 0.976 149 Y HN 0.160 nan 8.280 nan 0.000 0.505 150 L N -0.786 120.368 121.223 -0.116 0.000 2.109 150 L HA -0.232 4.108 4.340 0.000 0.000 0.207 150 L C 2.367 178.940 176.870 -0.495 0.000 1.086 150 L CA 1.182 55.732 54.840 -0.483 0.000 0.760 150 L CB -0.588 40.787 42.059 -1.140 0.000 0.910 150 L HN 0.258 nan 8.230 nan 0.000 0.437 151 Q N -0.544 119.132 119.800 -0.207 0.000 2.020 151 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 151 Q C 2.372 178.412 176.000 0.067 0.000 0.982 151 Q CA 1.390 57.294 55.803 0.167 0.000 0.838 151 Q CB -0.048 28.844 28.738 0.256 0.000 0.899 151 Q HN 0.441 nan 8.270 nan 0.000 0.423 152 Q N -0.216 119.577 119.800 -0.010 0.000 2.079 152 Q HA -0.101 4.240 4.340 0.000 0.000 0.200 152 Q C 2.268 178.215 176.000 -0.088 0.000 0.974 152 Q CA 1.050 56.822 55.803 -0.052 0.000 0.840 152 Q CB -0.239 28.433 28.738 -0.110 0.000 0.898 152 Q HN 0.252 nan 8.270 nan 0.000 0.430 153 V N 0.713 120.538 119.914 -0.149 0.000 2.358 153 V HA -0.202 3.918 4.120 0.000 0.000 0.246 153 V C 2.345 178.338 176.094 -0.169 0.000 1.047 153 V CA 1.684 63.833 62.300 -0.252 0.000 1.035 153 V CB -0.570 30.988 31.823 -0.442 0.000 0.658 153 V HN 0.268 nan 8.190 nan 0.000 0.452 154 S N 0.098 115.794 115.700 -0.007 0.000 2.359 154 S HA -0.215 4.255 4.470 0.000 0.000 0.224 154 S C 1.880 176.570 174.600 0.150 0.000 1.035 154 S CA 1.943 60.269 58.200 0.209 0.000 1.018 154 S CB -0.421 62.983 63.200 0.341 0.000 0.876 154 S HN 0.439 nan 8.310 nan 0.000 0.448 155 L N 1.486 122.768 121.223 0.098 0.000 2.056 155 L HA 0.092 4.432 4.340 0.000 0.000 0.207 155 L C 2.275 179.173 176.870 0.047 0.000 1.078 155 L CA 1.838 56.722 54.840 0.073 0.000 0.749 155 L CB -0.904 41.189 42.059 0.057 0.000 0.901 155 L HN 0.245 nan 8.230 nan 0.000 0.433 156 A N -2.158 120.677 122.820 0.025 0.000 2.016 156 A HA -0.170 4.150 4.320 0.000 0.000 0.217 156 A C 2.104 179.734 177.584 0.076 0.000 1.162 156 A CA 1.408 53.457 52.037 0.020 0.000 0.662 156 A CB -0.717 18.267 19.000 -0.026 0.000 0.812 156 A HN 0.572 nan 8.150 nan 0.000 0.450 157 Y N -0.560 119.688 120.300 -0.086 0.000 2.266 157 Y HA 0.317 4.867 4.550 0.000 0.000 0.294 157 Y C 1.850 177.750 175.900 -0.001 0.000 1.127 157 Y CA 0.928 58.982 58.100 -0.077 0.000 1.140 157 Y CB -0.226 38.118 38.460 -0.194 0.000 1.071 157 Y HN 0.472 nan 8.280 nan 0.000 0.525 158 G N 0.793 109.625 108.800 0.055 0.000 2.155 158 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 158 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 158 G C -0.207 174.662 174.900 -0.052 0.000 0.983 158 G CA 0.664 45.769 45.100 0.007 0.000 0.676 158 G HN 0.377 nan 8.290 nan 0.000 0.528 159 L N 0.386 121.534 121.223 -0.126 0.000 2.309 159 L HA 0.584 4.924 4.340 0.000 0.000 0.261 159 L C -2.001 175.031 176.870 0.270 0.000 1.021 159 L CA -2.798 51.978 54.840 -0.106 0.000 0.823 159 L CB 2.260 44.020 42.059 -0.500 0.000 1.366 159 L HN -0.175 nan 8.230 nan 0.000 0.423 160 P HA 0.097 nan 4.420 nan 0.000 0.266 160 P C -1.275 176.344 177.300 0.531 0.000 1.195 160 P CA 0.391 63.676 63.100 0.309 0.000 0.768 160 P CB 0.229 32.066 31.700 0.228 0.000 0.838 161 F N -0.178 119.880 119.950 0.180 0.000 2.745 161 F HA 0.848 5.375 4.527 0.000 0.000 0.316 161 F C -0.564 175.023 175.800 -0.356 0.000 1.155 161 F CA -1.097 56.945 58.000 0.071 0.000 0.937 161 F CB 0.925 39.941 39.000 0.026 0.000 1.361 161 F HN 0.437 nan 8.300 nan 0.000 0.472 162 G N -0.035 108.301 108.800 -0.773 0.000 2.714 162 G HA2 0.661 4.621 3.960 0.000 0.000 0.292 162 G HA3 0.661 4.621 3.960 0.000 0.000 0.292 162 G C -2.264 172.178 174.900 -0.764 0.000 1.308 162 G CA -1.233 42.773 45.100 -1.823 0.000 0.964 162 G HN 0.726 nan 8.290 nan 0.000 0.484 163 V N 0.344 119.870 119.914 -0.646 0.000 2.577 163 V HA 0.430 4.550 4.120 0.000 0.000 0.303 163 V C -0.431 175.535 176.094 -0.213 0.000 1.042 163 V CA -1.036 61.099 62.300 -0.276 0.000 0.872 163 V CB 1.751 33.448 31.823 -0.209 0.000 0.998 163 V HN 0.731 nan 8.190 nan 0.000 0.423 164 K N 5.553 125.880 120.400 -0.122 0.000 2.284 164 K HA 0.506 4.826 4.320 0.000 0.000 0.287 164 K C -0.438 176.085 176.600 -0.128 0.000 1.081 164 K CA -0.062 56.169 56.287 -0.093 0.000 0.910 164 K CB 0.417 32.886 32.500 -0.051 0.000 1.088 164 K HN 0.491 nan 8.250 nan 0.000 0.478 165 M N 6.290 125.798 119.600 -0.154 0.000 2.423 165 M HA 0.413 4.893 4.480 0.000 0.000 0.335 165 M C -2.188 173.992 176.300 -0.200 0.000 1.177 165 M CA -2.744 52.448 55.300 -0.179 0.000 1.038 165 M CB 1.114 33.563 32.600 -0.253 0.000 1.641 165 M HN 0.477 nan 8.290 nan 0.000 0.455 166 P HA 0.341 nan 4.420 nan 0.000 0.276 166 P C -2.768 174.318 177.300 -0.357 0.000 1.244 166 P CA -1.455 61.408 63.100 -0.396 0.000 0.801 166 P CB -0.400 30.814 31.700 -0.811 0.000 1.006 167 P HA 0.167 nan 4.420 nan 0.000 0.275 167 P C -1.032 176.028 177.300 -0.400 0.000 1.227 167 P CA 0.375 63.351 63.100 -0.207 0.000 0.781 167 P CB 0.230 31.841 31.700 -0.148 0.000 0.906 168 Y N 0.911 121.160 120.300 -0.084 0.000 2.567 168 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 168 Y C 0.914 176.386 175.900 -0.713 0.000 1.106 168 Y CA -0.467 57.546 58.100 -0.146 0.000 1.157 168 Y CB 1.194 39.745 38.460 0.152 0.000 1.277 168 Y HN 0.222 nan 8.280 nan 0.000 0.490 169 F N -0.699 119.297 119.950 0.076 0.000 2.880 169 F HA 0.266 4.793 4.527 0.000 0.000 0.328 169 F C -0.556 175.118 175.800 -0.210 0.000 1.146 169 F CA -0.462 57.517 58.000 -0.035 0.000 1.135 169 F CB 0.897 39.914 39.000 0.029 0.000 1.151 169 F HN 0.381 nan 8.300 nan 0.000 0.523 170 D N -0.327 119.872 120.400 -0.335 0.000 2.934 170 D HA 0.387 5.027 4.640 0.000 0.000 0.230 170 D C 1.030 176.961 176.300 -0.615 0.000 1.204 170 D CA -0.385 53.361 54.000 -0.423 0.000 0.873 170 D CB 1.396 41.862 40.800 -0.557 0.000 1.645 170 D HN -0.213 nan 8.370 nan 0.000 0.502 171 I N 2.322 122.681 120.570 -0.353 0.000 2.208 171 I HA -0.177 3.993 4.170 0.000 0.000 0.245 171 I C 2.286 178.312 176.117 -0.152 0.000 1.097 171 I CA 1.319 62.519 61.300 -0.166 0.000 1.363 171 I CB -1.614 36.376 38.000 -0.017 0.000 1.051 171 I HN 0.568 nan 8.210 nan 0.000 0.413 172 A N 0.052 122.760 122.820 -0.187 0.000 1.933 172 A HA -0.226 4.094 4.320 0.000 0.000 0.218 172 A C 2.178 179.730 177.584 -0.054 0.000 1.175 172 A CA 1.564 53.533 52.037 -0.114 0.000 0.628 172 A CB -1.109 17.830 19.000 -0.101 0.000 0.814 172 A HN 0.549 nan 8.150 nan 0.000 0.444 173 H N -2.382 116.585 119.070 -0.171 0.000 2.363 173 H HA -0.068 4.488 4.556 0.000 0.000 0.301 173 H C 1.855 176.958 175.328 -0.375 0.000 1.074 173 H CA 1.034 56.974 56.048 -0.179 0.000 1.354 173 H CB -0.142 29.613 29.762 -0.011 0.000 1.397 173 H HN 0.510 nan 8.280 nan 0.000 0.516 174 F N 1.593 121.432 119.950 -0.184 0.000 2.095 174 F HA -0.216 4.311 4.527 0.000 0.000 0.298 174 F C 2.127 177.659 175.800 -0.446 0.000 1.104 174 F CA 1.032 58.789 58.000 -0.406 0.000 1.232 174 F CB -0.697 38.105 39.000 -0.329 0.000 0.987 174 F HN 0.145 nan 8.300 nan 0.000 0.475 175 D N -0.498 119.842 120.400 -0.100 0.000 2.104 175 D HA -0.135 4.505 4.640 0.000 0.000 0.194 175 D C 2.307 178.469 176.300 -0.230 0.000 0.994 175 D CA 2.056 55.965 54.000 -0.152 0.000 0.830 175 D CB -0.800 39.937 40.800 -0.105 0.000 0.959 175 D HN 0.207 nan 8.370 nan 0.000 0.452 176 T N 0.649 115.006 114.554 -0.329 0.000 2.737 176 T HA -0.051 4.299 4.350 0.000 0.000 0.265 176 T C 2.025 176.365 174.700 -0.601 0.000 1.038 176 T CA 1.427 63.210 62.100 -0.530 0.000 1.144 176 T CB -0.311 68.057 68.868 -0.833 0.000 0.866 176 T HN 0.182 nan 8.240 nan 0.000 0.434 177 A N 1.580 124.035 122.820 -0.607 0.000 1.877 177 A HA 0.124 4.444 4.320 0.000 0.000 0.216 177 A C 2.634 180.272 177.584 0.091 0.000 1.186 177 A CA 1.901 53.830 52.037 -0.181 0.000 0.620 177 A CB -1.131 17.873 19.000 0.007 0.000 0.822 177 A HN 0.505 nan 8.150 nan 0.000 0.443 178 A N -0.333 122.489 122.820 0.003 0.000 1.930 178 A HA 0.218 4.539 4.320 0.000 0.000 0.217 178 A C 2.475 180.065 177.584 0.010 0.000 1.175 178 A CA 1.902 53.974 52.037 0.059 0.000 0.627 178 A CB -0.921 17.952 19.000 -0.212 0.000 0.815 178 A HN 1.034 nan 8.150 nan 0.000 0.443 179 A N -0.428 122.348 122.820 -0.074 0.000 1.902 179 A HA -0.002 4.318 4.320 0.000 0.000 0.217 179 A C 2.217 179.785 177.584 -0.026 0.000 1.181 179 A CA 1.763 53.758 52.037 -0.070 0.000 0.623 179 A CB -0.922 18.012 19.000 -0.110 0.000 0.818 179 A HN 0.371 nan 8.150 nan 0.000 0.443 180 V N 0.212 120.127 119.914 0.002 0.000 2.287 180 V HA -0.285 3.835 4.120 0.000 0.000 0.248 180 V C 2.576 178.820 176.094 0.250 0.000 1.053 180 V CA 2.057 64.433 62.300 0.126 0.000 1.027 180 V CB -0.846 31.084 31.823 0.178 0.000 0.646 180 V HN 0.581 nan 8.190 nan 0.000 0.447 181 L N 0.296 121.651 121.223 0.221 0.000 2.042 181 L HA -0.193 4.147 4.340 0.000 0.000 0.210 181 L C 2.307 179.280 176.870 0.173 0.000 1.076 181 L CA 1.498 56.478 54.840 0.234 0.000 0.749 181 L CB -0.758 41.398 42.059 0.162 0.000 0.893 181 L HN 0.389 nan 8.230 nan 0.000 0.432 182 N N 0.143 118.885 118.700 0.070 0.000 2.520 182 N HA -0.147 4.593 4.740 0.000 0.000 0.185 182 N C 1.455 176.915 175.510 -0.083 0.000 1.068 182 N CA 0.772 53.820 53.050 -0.005 0.000 0.911 182 N CB -0.091 38.379 38.487 -0.029 0.000 0.961 182 N HN 0.480 nan 8.380 nan 0.000 0.446 183 E N -0.744 119.352 120.200 -0.174 0.000 2.418 183 E HA -0.029 4.321 4.350 0.000 0.000 0.197 183 E C -0.498 175.678 176.600 -0.707 0.000 1.026 183 E CA 0.465 56.569 56.400 -0.494 0.000 0.862 183 E CB 0.050 29.294 29.700 -0.760 0.000 0.799 183 E HN 0.239 nan 8.360 nan 0.000 0.518 184 F N 0.831 120.776 119.950 -0.009 0.000 2.434 184 F HA 0.234 4.761 4.527 0.000 0.000 0.367 184 F C -1.663 174.106 175.800 -0.050 0.000 1.093 184 F CA -2.634 55.360 58.000 -0.010 0.000 1.085 184 F CB 1.467 40.468 39.000 0.001 0.000 1.322 184 F HN -0.135 nan 8.300 nan 0.000 0.452 185 P HA -0.118 nan 4.420 nan 0.000 0.222 185 P C 1.419 178.736 177.300 0.028 0.000 1.147 185 P CA 1.208 64.329 63.100 0.035 0.000 0.790 185 P CB 0.498 32.216 31.700 0.028 0.000 0.780 186 L N -0.898 120.364 121.223 0.065 0.000 2.395 186 L HA 0.010 4.351 4.340 0.000 0.000 0.218 186 L C 0.890 177.579 176.870 -0.301 0.000 1.130 186 L CA 0.230 55.086 54.840 0.028 0.000 0.826 186 L CB -0.381 41.833 42.059 0.259 0.000 0.941 186 L HN -0.248 nan 8.230 nan 0.000 0.451 187 V N 1.885 121.535 119.914 -0.440 0.000 2.381 187 V HA -0.001 4.119 4.120 0.000 0.000 0.257 187 V C 1.066 176.960 176.094 -0.333 0.000 1.057 187 V CA 0.248 62.147 62.300 -0.669 0.000 1.013 187 V CB 0.383 31.901 31.823 -0.507 0.000 1.069 187 V HN 0.262 nan 8.190 nan 0.000 0.484 188 K N 4.279 124.509 120.400 -0.282 0.000 2.334 188 K HA 0.221 4.541 4.320 0.000 0.000 0.195 188 K C 0.156 176.763 176.600 0.011 0.000 1.045 188 K CA 0.585 56.842 56.287 -0.050 0.000 1.004 188 K CB 0.436 32.996 32.500 0.101 0.000 0.837 188 K HN 0.670 nan 8.250 nan 0.000 0.510 189 F N -1.708 118.086 119.950 -0.261 0.000 2.613 189 F HA 0.627 5.155 4.527 0.000 0.000 0.310 189 F C -0.910 174.650 175.800 -0.399 0.000 1.085 189 F CA -1.510 56.235 58.000 -0.426 0.000 0.945 189 F CB 1.305 39.774 39.000 -0.885 0.000 1.298 189 F HN -0.375 nan 8.300 nan 0.000 0.455 190 V N 1.627 121.408 119.914 -0.222 0.000 2.443 190 V HA 0.430 4.551 4.120 0.000 0.000 0.293 190 V C -0.632 175.390 176.094 -0.121 0.000 1.021 190 V CA -0.568 61.594 62.300 -0.230 0.000 0.848 190 V CB 1.583 33.299 31.823 -0.179 0.000 0.998 190 V HN 0.942 nan 8.190 nan 0.000 0.424 191 T N 4.149 118.647 114.554 -0.094 0.000 2.738 191 T HA 0.333 4.683 4.350 0.000 0.000 0.298 191 T C -0.226 174.446 174.700 -0.047 0.000 0.962 191 T CA -0.150 61.964 62.100 0.023 0.000 0.972 191 T CB 0.316 69.245 68.868 0.100 0.000 0.928 191 T HN 0.714 nan 8.240 nan 0.000 0.474 192 C N 4.773 124.070 119.300 -0.004 0.000 2.301 192 C HA 0.803 5.263 4.460 0.000 0.000 0.323 192 C C 0.337 175.376 174.990 0.082 0.000 1.265 192 C CA -0.940 58.073 59.018 -0.007 0.000 1.503 192 C CB -0.726 27.015 27.740 0.003 0.000 2.195 192 C HN 0.827 nan 8.230 nan 0.000 0.477 193 V N 1.677 121.634 119.914 0.073 0.000 3.114 193 V HA 0.665 4.785 4.120 0.000 0.000 0.308 193 V C -0.475 175.628 176.094 0.016 0.000 1.168 193 V CA -0.627 61.687 62.300 0.023 0.000 1.015 193 V CB 1.631 33.480 31.823 0.044 0.000 1.050 193 V HN 0.718 nan 8.190 nan 0.000 0.433 194 N N 0.841 119.526 118.700 -0.025 0.000 2.263 194 N HA 0.247 4.987 4.740 0.000 0.000 0.239 194 N C 0.396 175.920 175.510 0.022 0.000 1.317 194 N CA 0.173 53.213 53.050 -0.018 0.000 0.909 194 N CB 1.061 39.506 38.487 -0.069 0.000 1.171 194 N HN 0.936 nan 8.380 nan 0.000 0.492 195 S N -0.254 115.467 115.700 0.035 0.000 2.566 195 S HA 0.019 4.490 4.470 0.000 0.000 0.280 195 S C 0.034 174.694 174.600 0.101 0.000 1.343 195 S CA -0.526 57.719 58.200 0.076 0.000 1.036 195 S CB 0.449 63.692 63.200 0.072 0.000 0.866 195 S HN 0.300 nan 8.310 nan 0.000 0.526 196 V N 3.244 123.247 119.914 0.149 0.000 2.403 196 V HA 0.221 4.342 4.120 0.000 0.000 0.265 196 V C 1.254 177.431 176.094 0.138 0.000 1.034 196 V CA -0.144 62.281 62.300 0.207 0.000 1.036 196 V CB -0.399 31.565 31.823 0.236 0.000 1.032 196 V HN 0.963 nan 8.190 nan 0.000 0.478 197 G N 4.073 112.967 108.800 0.157 0.000 2.491 197 G HA2 0.200 4.160 3.960 0.000 0.000 0.242 197 G HA3 0.200 4.160 3.960 0.000 0.000 0.242 197 G C 0.469 175.433 174.900 0.108 0.000 1.266 197 G CA -0.294 44.877 45.100 0.117 0.000 0.844 197 G HN 0.875 nan 8.290 nan 0.000 0.571 198 N N -0.409 118.361 118.700 0.116 0.000 2.738 198 N HA -0.147 4.593 4.740 0.000 0.000 0.249 198 N C 0.875 176.475 175.510 0.151 0.000 1.047 198 N CA 1.018 54.186 53.050 0.196 0.000 0.707 198 N CB -1.023 37.593 38.487 0.216 0.000 0.937 198 N HN 0.926 nan 8.380 nan 0.000 0.545 199 G N -0.237 108.568 108.800 0.008 0.000 2.616 199 G HA2 0.537 4.498 3.960 0.000 0.000 0.268 199 G HA3 0.537 4.498 3.960 0.000 0.000 0.268 199 G C -0.176 174.555 174.900 -0.280 0.000 1.213 199 G CA -0.387 44.634 45.100 -0.132 0.000 0.926 199 G HN 0.225 nan 8.290 nan 0.000 0.523 200 L N 0.525 121.522 121.223 -0.377 0.000 2.491 200 L HA 0.498 4.838 4.340 0.000 0.000 0.267 200 L C -0.672 175.989 176.870 -0.349 0.000 0.971 200 L CA -0.493 54.055 54.840 -0.486 0.000 0.857 200 L CB 1.995 43.602 42.059 -0.754 0.000 1.226 200 L HN 0.291 nan 8.230 nan 0.000 0.408 201 V N 6.254 125.993 119.914 -0.292 0.000 2.439 201 V HA 0.527 4.647 4.120 0.000 0.000 0.282 201 V C 0.127 176.081 176.094 -0.234 0.000 1.039 201 V CA -0.266 61.857 62.300 -0.295 0.000 0.913 201 V CB 1.560 33.177 31.823 -0.343 0.000 0.983 201 V HN 0.587 nan 8.190 nan 0.000 0.460 202 I N 3.263 123.699 120.570 -0.222 0.000 2.465 202 I HA 0.363 4.533 4.170 0.000 0.000 0.291 202 I C -0.626 175.409 176.117 -0.136 0.000 1.014 202 I CA -0.586 60.624 61.300 -0.150 0.000 1.093 202 I CB 2.145 40.068 38.000 -0.128 0.000 1.267 202 I HN 0.556 nan 8.210 nan 0.000 0.431 203 D N 4.231 124.583 120.400 -0.079 0.000 2.295 203 D HA 0.393 5.033 4.640 0.000 0.000 0.248 203 D C 0.903 177.181 176.300 -0.036 0.000 1.154 203 D CA -0.069 53.904 54.000 -0.044 0.000 0.857 203 D CB 1.820 42.626 40.800 0.010 0.000 1.117 203 D HN 0.628 nan 8.370 nan 0.000 0.468 204 A N 4.260 127.058 122.820 -0.037 0.000 1.902 204 A HA -0.182 4.138 4.320 0.000 0.000 0.217 204 A C 1.951 179.527 177.584 -0.014 0.000 1.181 204 A CA 1.022 53.042 52.037 -0.029 0.000 0.623 204 A CB -0.483 18.500 19.000 -0.028 0.000 0.818 204 A HN 0.698 nan 8.150 nan 0.000 0.443 205 E N 0.707 120.904 120.200 -0.005 0.000 2.028 205 E HA -0.147 4.203 4.350 0.000 0.000 0.191 205 E C 2.296 178.897 176.600 0.001 0.000 0.988 205 E CA 1.832 58.233 56.400 0.001 0.000 0.799 205 E CB -0.272 29.433 29.700 0.009 0.000 0.755 205 E HN 0.644 nan 8.360 nan 0.000 0.447 206 S N -0.235 115.467 115.700 0.004 0.000 2.527 206 S HA -0.001 4.470 4.470 0.000 0.000 0.222 206 S C 0.465 175.064 174.600 -0.001 0.000 0.985 206 S CA 0.691 58.893 58.200 0.005 0.000 0.921 206 S CB -0.151 63.056 63.200 0.011 0.000 0.772 206 S HN 0.349 nan 8.310 nan 0.000 0.529 207 E N 0.184 120.379 120.200 -0.008 0.000 2.791 207 E HA -0.164 4.186 4.350 0.000 0.000 0.271 207 E C -0.286 176.304 176.600 -0.015 0.000 1.044 207 E CA 0.697 57.088 56.400 -0.015 0.000 0.814 207 E CB -2.018 27.675 29.700 -0.011 0.000 1.400 207 E HN 0.493 nan 8.360 nan 0.000 0.423 208 S N -0.010 115.682 115.700 -0.014 0.000 2.536 208 S HA 0.582 5.052 4.470 0.000 0.000 0.298 208 S C 0.178 174.764 174.600 -0.023 0.000 1.083 208 S CA -0.373 57.820 58.200 -0.011 0.000 0.995 208 S CB 1.688 64.890 63.200 0.003 0.000 1.058 208 S HN 0.513 nan 8.310 nan 0.000 0.488 209 V N 3.254 123.151 119.914 -0.028 0.000 3.139 209 V HA 0.306 4.426 4.120 0.000 0.000 0.307 209 V C 1.293 177.384 176.094 -0.005 0.000 1.095 209 V CA 0.582 62.857 62.300 -0.042 0.000 1.160 209 V CB 0.598 32.393 31.823 -0.047 0.000 1.003 209 V HN 1.056 nan 8.190 nan 0.000 0.489 210 V N 1.411 121.329 119.914 0.007 0.000 3.644 210 V HA 0.404 4.524 4.120 0.000 0.000 0.267 210 V C 0.718 176.846 176.094 0.057 0.000 1.277 210 V CA 0.800 63.139 62.300 0.065 0.000 1.096 210 V CB -0.922 31.007 31.823 0.175 0.000 0.828 210 V HN 0.916 nan 8.190 nan 0.000 0.446 211 I N -2.563 118.029 120.570 0.037 0.000 2.740 211 I HA 0.573 4.744 4.170 0.000 0.000 0.303 211 I C 0.960 177.103 176.117 0.043 0.000 1.044 211 I CA -0.918 60.407 61.300 0.042 0.000 1.064 211 I CB 2.249 40.276 38.000 0.045 0.000 1.249 211 I HN -0.066 nan 8.210 nan 0.000 0.433 212 K N 2.531 122.959 120.400 0.047 0.000 2.067 212 K HA 0.267 4.587 4.320 0.000 0.000 0.203 212 K C -1.555 175.078 176.600 0.055 0.000 1.048 212 K CA 0.282 56.596 56.287 0.046 0.000 0.954 212 K CB -0.812 31.712 32.500 0.039 0.000 0.737 212 K HN 0.546 nan 8.250 nan 0.000 0.444 213 P HA 0.029 nan 4.420 nan 0.000 0.269 213 P C -1.143 176.209 177.300 0.087 0.000 1.215 213 P CA 0.384 63.522 63.100 0.062 0.000 0.780 213 P CB 0.572 32.308 31.700 0.059 0.000 0.898 214 K N 1.449 121.895 120.400 0.077 0.000 3.035 214 K HA -0.274 4.046 4.320 0.000 0.000 0.262 214 K C -0.100 176.613 176.600 0.188 0.000 1.024 214 K CA 0.633 56.974 56.287 0.091 0.000 0.748 214 K CB -1.799 30.756 32.500 0.092 0.000 1.247 214 K HN 0.537 nan 8.250 nan 0.000 0.482 215 Q N -2.730 117.161 119.800 0.151 0.000 2.480 215 Q HA -0.309 4.031 4.340 0.000 0.000 0.265 215 Q C 0.834 176.978 176.000 0.240 0.000 1.072 215 Q CA 0.993 56.911 55.803 0.191 0.000 1.018 215 Q CB -1.681 27.179 28.738 0.203 0.000 1.433 215 Q HN 0.954 nan 8.270 nan 0.000 0.513 216 G N -1.591 107.308 108.800 0.165 0.000 2.194 216 G HA2 -0.297 3.664 3.960 0.000 0.000 0.236 216 G HA3 -0.297 3.664 3.960 0.000 0.000 0.236 216 G C -0.178 174.710 174.900 -0.021 0.000 0.987 216 G CA -0.090 45.032 45.100 0.037 0.000 0.635 216 G HN 0.270 nan 8.290 nan 0.000 0.520 217 F N 1.801 121.746 119.950 -0.009 0.000 2.445 217 F HA 0.580 5.108 4.527 0.000 0.000 0.359 217 F C 1.088 176.886 175.800 -0.004 0.000 1.101 217 F CA 0.656 58.647 58.000 -0.014 0.000 1.177 217 F CB 1.580 40.572 39.000 -0.014 0.000 1.110 217 F HN 0.337 nan 8.300 nan 0.000 0.522 218 G N 1.327 110.187 108.800 0.100 0.000 2.684 218 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 218 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 218 G C -0.819 174.115 174.900 0.056 0.000 1.425 218 G CA -0.791 44.355 45.100 0.076 0.000 0.822 218 G HN 0.825 nan 8.290 nan 0.000 0.482 219 G N -0.634 108.205 108.800 0.065 0.000 2.406 219 G HA2 0.492 4.452 3.960 0.000 0.000 0.251 219 G HA3 0.492 4.452 3.960 0.000 0.000 0.251 219 G C -0.060 174.879 174.900 0.065 0.000 1.271 219 G CA -0.284 44.855 45.100 0.065 0.000 0.859 219 G HN 0.567 nan 8.290 nan 0.000 0.540 220 L N 1.908 123.168 121.223 0.063 0.000 2.307 220 L HA 0.725 5.065 4.340 0.000 0.000 0.282 220 L C 0.857 177.817 176.870 0.151 0.000 1.051 220 L CA -0.551 54.335 54.840 0.076 0.000 0.804 220 L CB 1.753 43.808 42.059 -0.007 0.000 1.197 220 L HN 0.663 nan 8.230 nan 0.000 0.431 221 G N 0.260 109.185 108.800 0.209 0.000 2.733 221 G HA2 0.737 4.697 3.960 0.000 0.000 0.288 221 G HA3 0.737 4.697 3.960 0.000 0.000 0.288 221 G C -0.380 174.700 174.900 0.301 0.000 1.373 221 G CA -0.175 45.058 45.100 0.223 0.000 0.895 221 G HN 0.961 nan 8.290 nan 0.000 0.479 222 G N -0.216 108.744 108.800 0.267 0.000 2.508 222 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 222 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 222 G C 0.996 176.131 174.900 0.393 0.000 1.287 222 G CA 0.382 45.708 45.100 0.376 0.000 0.916 222 G HN 0.775 nan 8.290 nan 0.000 0.574 223 K N -0.478 120.088 120.400 0.277 0.000 2.152 223 K HA -0.101 4.219 4.320 0.000 0.000 0.206 223 K C 2.143 178.770 176.600 0.044 0.000 1.048 223 K CA 2.196 58.499 56.287 0.028 0.000 0.933 223 K CB -0.343 31.996 32.500 -0.267 0.000 0.721 223 K HN 0.542 nan 8.250 nan 0.000 0.447 224 Y N 1.299 121.672 120.300 0.121 0.000 2.241 224 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 224 Y C 2.162 178.136 175.900 0.123 0.000 1.166 224 Y CA 1.292 59.451 58.100 0.098 0.000 1.203 224 Y CB -0.537 37.976 38.460 0.089 0.000 0.977 224 Y HN 0.174 nan 8.280 nan 0.000 0.529 225 I N -3.607 117.149 120.570 0.310 0.000 4.082 225 I HA 0.150 4.320 4.170 0.000 0.000 0.337 225 I C 1.613 177.863 176.117 0.221 0.000 1.352 225 I CA 0.107 61.566 61.300 0.264 0.000 1.097 225 I CB -0.037 38.117 38.000 0.256 0.000 1.048 225 I HN 0.022 nan 8.210 nan 0.000 0.393 226 L N 3.065 124.410 121.223 0.204 0.000 1.989 226 L HA 0.048 4.388 4.340 0.000 0.000 0.211 226 L C -0.574 176.362 176.870 0.110 0.000 1.071 226 L CA 2.582 57.527 54.840 0.175 0.000 0.749 226 L CB -1.603 40.558 42.059 0.170 0.000 0.890 226 L HN 0.149 nan 8.230 nan 0.000 0.431 227 P HA -0.099 nan 4.420 nan 0.000 0.218 227 P C 1.577 178.945 177.300 0.112 0.000 1.149 227 P CA 1.680 64.834 63.100 0.090 0.000 0.817 227 P CB -0.161 31.600 31.700 0.103 0.000 0.785 228 T N -0.635 114.016 114.554 0.163 0.000 2.746 228 T HA -0.123 4.228 4.350 0.000 0.000 0.267 228 T C 1.895 176.669 174.700 0.124 0.000 1.039 228 T CA 1.657 63.865 62.100 0.179 0.000 1.142 228 T CB -0.884 68.145 68.868 0.268 0.000 0.866 228 T HN 0.045 nan 8.240 nan 0.000 0.444 229 A N 1.254 124.151 122.820 0.127 0.000 1.877 229 A HA 0.034 4.354 4.320 0.000 0.000 0.216 229 A C 2.305 179.900 177.584 0.018 0.000 1.186 229 A CA 1.142 53.255 52.037 0.127 0.000 0.620 229 A CB -0.857 18.282 19.000 0.233 0.000 0.822 229 A HN 0.467 nan 8.150 nan 0.000 0.443 230 L N -0.721 120.440 121.223 -0.104 0.000 2.042 230 L HA -0.227 4.113 4.340 0.000 0.000 0.210 230 L C 3.109 179.933 176.870 -0.077 0.000 1.076 230 L CA 1.105 55.830 54.840 -0.192 0.000 0.749 230 L CB -0.634 41.318 42.059 -0.179 0.000 0.893 230 L HN 0.454 nan 8.230 nan 0.000 0.432 231 A N 0.139 122.956 122.820 -0.006 0.000 1.877 231 A HA -0.220 4.100 4.320 0.000 0.000 0.216 231 A C 2.114 179.639 177.584 -0.099 0.000 1.186 231 A CA 1.921 53.959 52.037 0.001 0.000 0.620 231 A CB -0.630 18.452 19.000 0.138 0.000 0.822 231 A HN 0.476 nan 8.150 nan 0.000 0.443 232 N N -0.043 118.670 118.700 0.021 0.000 2.142 232 N HA -0.110 4.630 4.740 0.000 0.000 0.186 232 N C 1.808 177.404 175.510 0.144 0.000 1.023 232 N CA 1.543 54.651 53.050 0.096 0.000 0.852 232 N CB -0.251 38.388 38.487 0.254 0.000 0.998 232 N HN 0.267 nan 8.380 nan 0.000 0.424 233 V N 2.019 121.988 119.914 0.092 0.000 2.255 233 V HA -0.252 3.868 4.120 0.000 0.000 0.247 233 V C 2.146 178.291 176.094 0.084 0.000 1.051 233 V CA 1.767 64.131 62.300 0.107 0.000 1.018 233 V CB -0.686 31.179 31.823 0.070 0.000 0.641 233 V HN 0.339 nan 8.190 nan 0.000 0.445 234 N N 0.051 118.741 118.700 -0.016 0.000 2.188 234 N HA -0.105 4.635 4.740 0.000 0.000 0.184 234 N C 1.714 177.192 175.510 -0.055 0.000 1.018 234 N CA 1.485 54.525 53.050 -0.016 0.000 0.858 234 N CB -0.315 38.135 38.487 -0.063 0.000 0.989 234 N HN 0.425 nan 8.380 nan 0.000 0.426 235 A N -0.495 122.165 122.820 -0.265 0.000 1.877 235 A HA -0.078 4.242 4.320 0.000 0.000 0.216 235 A C 1.928 179.262 177.584 -0.417 0.000 1.186 235 A CA 1.196 52.901 52.037 -0.553 0.000 0.620 235 A CB -1.017 17.093 19.000 -1.484 0.000 0.822 235 A HN 0.385 nan 8.150 nan 0.000 0.443 236 F N -2.467 117.385 119.950 -0.162 0.000 2.293 236 F HA -0.021 4.506 4.527 0.000 0.000 0.297 236 F C 2.131 177.932 175.800 0.002 0.000 1.089 236 F CA 1.144 59.113 58.000 -0.053 0.000 1.377 236 F CB -0.528 38.471 39.000 -0.003 0.000 1.051 236 F HN 0.392 nan 8.300 nan 0.000 0.511 237 Y N 1.300 121.640 120.300 0.066 0.000 2.165 237 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 237 Y C 2.436 178.322 175.900 -0.024 0.000 1.155 237 Y CA 1.609 59.721 58.100 0.019 0.000 1.164 237 Y CB -0.332 38.126 38.460 -0.002 0.000 0.978 237 Y HN -0.124 nan 8.280 nan 0.000 0.513 238 R N -0.430 120.061 120.500 -0.015 0.000 2.075 238 R HA -0.078 4.262 4.340 0.000 0.000 0.232 238 R C 2.265 178.473 176.300 -0.154 0.000 1.126 238 R CA 1.636 57.670 56.100 -0.111 0.000 0.963 238 R CB -0.199 30.065 30.300 -0.060 0.000 0.858 238 R HN 0.297 nan 8.270 nan 0.000 0.435 239 R N -0.853 119.556 120.500 -0.152 0.000 2.246 239 R HA 0.113 4.453 4.340 0.000 0.000 0.199 239 R C 0.305 176.543 176.300 -0.102 0.000 0.984 239 R CA 0.306 56.316 56.100 -0.150 0.000 1.015 239 R CB 0.518 30.681 30.300 -0.228 0.000 0.930 239 R HN 0.105 nan 8.270 nan 0.000 0.475 240 C N 1.823 121.077 119.300 -0.077 0.000 3.075 240 C HA 0.282 4.742 4.460 0.000 0.000 0.262 240 C C -1.465 173.461 174.990 -0.107 0.000 1.371 240 C CA -1.335 57.657 59.018 -0.044 0.000 1.594 240 C CB 0.811 28.581 27.740 0.049 0.000 1.849 240 C HN 0.265 nan 8.230 nan 0.000 0.475 241 P HA -0.078 nan 4.420 nan 0.000 0.225 241 P C 0.511 177.734 177.300 -0.128 0.000 1.148 241 P CA 1.528 64.507 63.100 -0.201 0.000 0.779 241 P CB 0.300 31.898 31.700 -0.168 0.000 0.780 242 D N -0.447 119.907 120.400 -0.077 0.000 2.368 242 D HA 0.121 4.761 4.640 0.000 0.000 0.218 242 D C 0.579 176.866 176.300 -0.021 0.000 1.112 242 D CA 0.346 54.320 54.000 -0.043 0.000 0.834 242 D CB 0.607 41.386 40.800 -0.035 0.000 0.953 242 D HN 0.327 nan 8.370 nan 0.000 0.505 243 K N 0.097 120.485 120.400 -0.021 0.000 2.352 243 K HA 0.555 4.875 4.320 0.000 0.000 0.240 243 K C -0.207 176.417 176.600 0.040 0.000 1.017 243 K CA -0.827 55.463 56.287 0.005 0.000 0.851 243 K CB 2.348 34.843 32.500 -0.009 0.000 1.261 243 K HN -0.184 nan 8.250 nan 0.000 0.451 244 L N 1.162 122.428 121.223 0.073 0.000 2.379 244 L HA 0.457 4.798 4.340 0.000 0.000 0.269 244 L C -0.496 176.441 176.870 0.112 0.000 1.084 244 L CA -1.105 53.813 54.840 0.131 0.000 0.802 244 L CB 1.374 43.541 42.059 0.179 0.000 1.175 244 L HN 0.212 nan 8.230 nan 0.000 0.448 245 V N 2.109 122.150 119.914 0.211 0.000 2.495 245 V HA 0.419 4.540 4.120 0.000 0.000 0.298 245 V C -0.372 175.939 176.094 0.362 0.000 1.031 245 V CA -0.409 62.013 62.300 0.203 0.000 0.871 245 V CB 1.630 33.598 31.823 0.242 0.000 0.988 245 V HN 0.431 nan 8.190 nan 0.000 0.432 246 F N 2.206 122.170 119.950 0.023 0.000 2.420 246 F HA 0.641 5.169 4.527 0.000 0.000 0.342 246 F C 1.021 176.795 175.800 -0.043 0.000 1.113 246 F CA -0.905 57.049 58.000 -0.076 0.000 1.059 246 F CB 1.993 40.905 39.000 -0.147 0.000 1.128 246 F HN 0.617 nan 8.300 nan 0.000 0.475 247 G N 1.575 110.433 108.800 0.097 0.000 2.356 247 G HA2 0.426 4.386 3.960 0.000 0.000 0.298 247 G HA3 0.426 4.386 3.960 0.000 0.000 0.298 247 G C -1.643 173.175 174.900 -0.136 0.000 1.145 247 G CA -0.306 44.841 45.100 0.078 0.000 0.850 247 G HN 0.800 nan 8.290 nan 0.000 0.487 248 C N 1.269 120.545 119.300 -0.041 0.000 2.752 248 C HA 0.907 5.367 4.460 0.000 0.000 0.360 248 C C -0.003 175.030 174.990 0.071 0.000 1.081 248 C CA 0.654 59.632 59.018 -0.067 0.000 1.272 248 C CB 0.411 28.147 27.740 -0.007 0.000 1.754 248 C HN 1.930 nan 8.230 nan 0.000 0.483 249 G N 3.465 112.299 108.800 0.056 0.000 2.944 249 G HA2 0.493 4.453 3.960 0.000 0.000 0.471 249 G HA3 0.493 4.453 3.960 0.000 0.000 0.471 249 G C 0.511 175.571 174.900 0.266 0.000 1.388 249 G CA 0.512 45.718 45.100 0.177 0.000 1.087 249 G HN 2.503 nan 8.290 nan 0.000 0.596 250 G N -0.618 108.306 108.800 0.207 0.000 2.153 250 G HA2 0.003 3.963 3.960 0.000 0.000 0.252 250 G HA3 0.003 3.963 3.960 0.000 0.000 0.252 250 G C 0.542 175.625 174.900 0.305 0.000 0.994 250 G CA 0.671 45.949 45.100 0.296 0.000 0.698 250 G HN 1.825 nan 8.290 nan 0.000 0.521 251 V N 0.476 120.459 119.914 0.116 0.000 2.405 251 V HA 0.439 4.559 4.120 0.000 0.000 0.264 251 V C 0.907 176.969 176.094 -0.053 0.000 1.048 251 V CA 0.184 62.544 62.300 0.099 0.000 0.966 251 V CB 0.573 32.411 31.823 0.024 0.000 1.015 251 V HN 0.330 nan 8.190 nan 0.000 0.477 252 Y N 2.149 122.466 120.300 0.030 0.000 2.430 252 Y HA 0.238 4.788 4.550 0.000 0.000 0.254 252 Y C 1.282 177.161 175.900 -0.035 0.000 1.088 252 Y CA 0.175 58.263 58.100 -0.018 0.000 1.267 252 Y CB 0.850 39.304 38.460 -0.010 0.000 1.204 252 Y HN 0.695 nan 8.280 nan 0.000 0.515 253 S N -1.695 114.099 115.700 0.156 0.000 2.618 253 S HA 0.552 5.022 4.470 0.000 0.000 0.277 253 S C 1.107 175.776 174.600 0.115 0.000 1.138 253 S CA -0.296 57.959 58.200 0.092 0.000 0.844 253 S CB 1.259 64.517 63.200 0.097 0.000 1.127 253 S HN 0.176 nan 8.310 nan 0.000 0.474 254 G N 0.279 109.135 108.800 0.093 0.000 2.450 254 G HA2 -0.181 3.780 3.960 0.000 0.000 0.220 254 G HA3 -0.181 3.780 3.960 0.000 0.000 0.220 254 G C 1.010 176.048 174.900 0.230 0.000 1.130 254 G CA 1.101 46.312 45.100 0.185 0.000 0.760 254 G HN 0.887 nan 8.290 nan 0.000 0.557 255 E N 0.399 120.695 120.200 0.160 0.000 2.072 255 E HA -0.137 4.213 4.350 0.000 0.000 0.191 255 E C 1.869 178.632 176.600 0.272 0.000 0.985 255 E CA 1.190 57.699 56.400 0.182 0.000 0.801 255 E CB 0.006 29.763 29.700 0.095 0.000 0.750 255 E HN 0.300 nan 8.360 nan 0.000 0.452 256 D N 0.351 120.895 120.400 0.240 0.000 2.123 256 D HA -0.175 4.465 4.640 0.000 0.000 0.196 256 D C 1.821 178.331 176.300 0.351 0.000 0.992 256 D CA 1.350 55.517 54.000 0.277 0.000 0.833 256 D CB -0.371 40.594 40.800 0.275 0.000 0.954 256 D HN 0.303 nan 8.370 nan 0.000 0.455 257 A N 0.583 123.614 122.820 0.352 0.000 1.902 257 A HA -0.167 4.153 4.320 0.000 0.000 0.217 257 A C 2.102 179.891 177.584 0.341 0.000 1.181 257 A CA 0.986 53.240 52.037 0.362 0.000 0.623 257 A CB -1.030 18.282 19.000 0.520 0.000 0.818 257 A HN 0.233 nan 8.150 nan 0.000 0.443 258 F N 0.803 120.884 119.950 0.219 0.000 2.126 258 F HA -0.190 4.337 4.527 0.000 0.000 0.299 258 F C 1.892 177.796 175.800 0.174 0.000 1.096 258 F CA 1.814 59.930 58.000 0.193 0.000 1.255 258 F CB -0.263 38.776 39.000 0.064 0.000 0.997 258 F HN 0.155 nan 8.300 nan 0.000 0.479 259 L N -0.814 120.500 121.223 0.151 0.000 2.017 259 L HA -0.265 4.076 4.340 0.000 0.000 0.208 259 L C 2.677 179.503 176.870 -0.072 0.000 1.073 259 L CA 1.450 56.287 54.840 -0.005 0.000 0.745 259 L CB -1.204 40.896 42.059 0.068 0.000 0.894 259 L HN 0.218 nan 8.230 nan 0.000 0.432 260 H N 0.091 119.156 119.070 -0.009 0.000 2.352 260 H HA -0.161 4.396 4.556 0.000 0.000 0.299 260 H C 2.406 177.658 175.328 -0.127 0.000 1.097 260 H CA 2.036 58.060 56.048 -0.041 0.000 1.311 260 H CB 0.023 29.784 29.762 -0.002 0.000 1.377 260 H HN 0.348 nan 8.280 nan 0.000 0.504 261 I N 0.454 121.017 120.570 -0.011 0.000 2.252 261 I HA -0.250 3.921 4.170 0.000 0.000 0.245 261 I C 2.608 178.564 176.117 -0.269 0.000 1.102 261 I CA 0.614 61.817 61.300 -0.162 0.000 1.385 261 I CB -0.248 37.676 38.000 -0.127 0.000 1.064 261 I HN 0.123 nan 8.210 nan 0.000 0.414 262 L N 0.676 121.742 121.223 -0.260 0.000 2.081 262 L HA -0.253 4.087 4.340 0.000 0.000 0.212 262 L C 2.733 179.437 176.870 -0.276 0.000 1.080 262 L CA 1.484 56.158 54.840 -0.277 0.000 0.754 262 L CB -0.589 41.265 42.059 -0.343 0.000 0.893 262 L HN 0.284 nan 8.230 nan 0.000 0.433 263 A N -1.141 121.525 122.820 -0.257 0.000 2.066 263 A HA 0.113 4.433 4.320 0.000 0.000 0.218 263 A C 1.760 179.088 177.584 -0.427 0.000 1.157 263 A CA 1.373 53.260 52.037 -0.250 0.000 0.670 263 A CB -0.255 18.630 19.000 -0.192 0.000 0.804 263 A HN 0.566 nan 8.150 nan 0.000 0.453 264 G N -2.987 105.468 108.800 -0.575 0.000 2.370 264 G HA2 0.278 4.238 3.960 0.000 0.000 0.174 264 G HA3 0.278 4.238 3.960 0.000 0.000 0.174 264 G C 0.300 174.944 174.900 -0.428 0.000 1.002 264 G CA -0.003 44.456 45.100 -1.070 0.000 0.730 264 G HN 1.314 nan 8.290 nan 0.000 0.497 265 A N 0.713 123.410 122.820 -0.204 0.000 2.511 265 A HA 0.736 5.057 4.320 0.000 0.000 0.242 265 A C 1.336 178.840 177.584 -0.133 0.000 1.069 265 A CA 1.339 53.337 52.037 -0.065 0.000 0.763 265 A CB 0.558 19.558 19.000 0.000 0.000 1.001 265 A HN 0.691 nan 8.150 nan 0.000 0.498 266 S N 1.830 117.493 115.700 -0.061 0.000 2.297 266 S HA 0.154 4.624 4.470 0.000 0.000 0.200 266 S C 0.960 175.308 174.600 -0.420 0.000 1.011 266 S CA 0.313 58.408 58.200 -0.175 0.000 0.938 266 S CB -0.274 62.919 63.200 -0.012 0.000 0.924 266 S HN 0.741 nan 8.310 nan 0.000 0.504 267 M N 2.140 121.287 119.600 -0.755 0.000 2.241 267 M HA 0.368 4.848 4.480 0.000 0.000 0.335 267 M C -0.696 175.260 176.300 -0.574 0.000 1.122 267 M CA 0.029 54.764 55.300 -0.941 0.000 1.164 267 M CB 0.503 32.097 32.600 -1.676 0.000 1.459 267 M HN 0.017 nan 8.290 nan 0.000 0.461 268 V N 2.810 122.436 119.914 -0.480 0.000 2.443 268 V HA 0.321 4.441 4.120 0.000 0.000 0.293 268 V C -0.272 175.732 176.094 -0.150 0.000 1.021 268 V CA -0.823 61.294 62.300 -0.303 0.000 0.848 268 V CB 1.654 33.309 31.823 -0.281 0.000 0.998 268 V HN 0.781 nan 8.190 nan 0.000 0.424 269 Q N 3.047 122.761 119.800 -0.143 0.000 2.222 269 Q HA 0.759 5.099 4.340 0.000 0.000 0.252 269 Q C -1.152 174.840 176.000 -0.014 0.000 0.926 269 Q CA -0.799 54.975 55.803 -0.049 0.000 0.899 269 Q CB 2.846 31.541 28.738 -0.072 0.000 1.250 269 Q HN 0.547 nan 8.270 nan 0.000 0.441 270 V N 1.386 121.327 119.914 0.045 0.000 2.443 270 V HA 0.437 4.557 4.120 0.000 0.000 0.293 270 V C 0.322 176.387 176.094 -0.048 0.000 1.021 270 V CA -0.343 61.939 62.300 -0.030 0.000 0.848 270 V CB 1.117 32.895 31.823 -0.075 0.000 0.998 270 V HN 1.039 nan 8.190 nan 0.000 0.424 271 G N 2.539 111.291 108.800 -0.079 0.000 2.529 271 G HA2 0.070 4.031 3.960 0.000 0.000 0.220 271 G HA3 0.070 4.031 3.960 0.000 0.000 0.220 271 G C 1.247 176.098 174.900 -0.082 0.000 1.976 271 G CA 1.045 46.114 45.100 -0.052 0.000 0.789 271 G HN 0.511 nan 8.290 nan 0.000 0.695 272 T N 2.151 116.672 114.554 -0.056 0.000 2.653 272 T HA -0.184 4.166 4.350 0.000 0.000 0.268 272 T C 2.677 177.288 174.700 -0.148 0.000 1.035 272 T CA 2.284 64.374 62.100 -0.018 0.000 1.154 272 T CB -0.581 68.317 68.868 0.051 0.000 0.862 272 T HN 0.423 nan 8.240 nan 0.000 0.441 273 A N 0.844 123.413 122.820 -0.419 0.000 1.933 273 A HA -0.007 4.313 4.320 0.000 0.000 0.218 273 A C 2.250 179.671 177.584 -0.272 0.000 1.175 273 A CA 1.394 53.147 52.037 -0.474 0.000 0.628 273 A CB -0.689 17.830 19.000 -0.802 0.000 0.814 273 A HN 0.434 nan 8.150 nan 0.000 0.444 274 L N -0.588 120.476 121.223 -0.264 0.000 2.072 274 L HA -0.122 4.218 4.340 0.000 0.000 0.205 274 L C 2.409 179.191 176.870 -0.146 0.000 1.079 274 L CA 2.629 57.325 54.840 -0.239 0.000 0.752 274 L CB -0.704 41.225 42.059 -0.216 0.000 0.906 274 L HN 0.439 nan 8.230 nan 0.000 0.436 275 Q N -0.251 119.478 119.800 -0.118 0.000 2.135 275 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 275 Q C 2.005 177.962 176.000 -0.072 0.000 0.981 275 Q CA 1.973 57.705 55.803 -0.119 0.000 0.856 275 Q CB -0.139 28.502 28.738 -0.163 0.000 0.902 275 Q HN 0.551 nan 8.270 nan 0.000 0.425 276 E N -0.172 120.008 120.200 -0.033 0.000 2.086 276 E HA -0.094 4.256 4.350 0.000 0.000 0.190 276 E C 1.600 178.185 176.600 -0.026 0.000 0.975 276 E CA 1.096 57.498 56.400 0.004 0.000 0.813 276 E CB -0.050 29.683 29.700 0.053 0.000 0.768 276 E HN 0.625 nan 8.360 nan 0.000 0.457 277 E N 0.025 120.188 120.200 -0.062 0.000 2.276 277 E HA 0.127 4.477 4.350 0.000 0.000 0.193 277 E C 0.481 177.032 176.600 -0.080 0.000 0.983 277 E CA 0.636 56.994 56.400 -0.070 0.000 0.861 277 E CB 0.393 30.034 29.700 -0.098 0.000 0.817 277 E HN 0.184 nan 8.360 nan 0.000 0.485 278 G N 0.773 109.514 108.800 -0.097 0.000 2.756 278 G HA2 -0.180 3.780 3.960 0.000 0.000 0.678 278 G HA3 -0.180 3.780 3.960 0.000 0.000 0.678 278 G C -2.028 172.810 174.900 -0.103 0.000 1.349 278 G CA -0.263 44.792 45.100 -0.076 0.000 0.847 278 G HN 0.082 nan 8.290 nan 0.000 0.548 279 P HA 0.000 nan 4.420 nan 0.000 0.230 279 P C 1.829 179.161 177.300 0.054 0.000 1.158 279 P CA 1.640 64.782 63.100 0.071 0.000 0.769 279 P CB -0.273 31.529 31.700 0.169 0.000 0.807 280 G N 0.823 109.616 108.800 -0.013 0.000 2.479 280 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 280 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 280 G C 1.477 176.321 174.900 -0.093 0.000 1.115 280 G CA 0.072 45.160 45.100 -0.020 0.000 0.757 280 G HN 0.303 nan 8.290 nan 0.000 0.560 281 I N -0.476 119.956 120.570 -0.229 0.000 2.315 281 I HA -0.204 3.966 4.170 0.000 0.000 0.251 281 I C 2.188 178.066 176.117 -0.399 0.000 1.125 281 I CA 1.105 62.192 61.300 -0.355 0.000 1.392 281 I CB -0.045 37.656 38.000 -0.498 0.000 1.065 281 I HN 0.174 nan 8.210 nan 0.000 0.424 282 F N 0.895 120.759 119.950 -0.143 0.000 2.171 282 F HA -0.215 4.312 4.527 0.000 0.000 0.300 282 F C 2.839 178.541 175.800 -0.163 0.000 1.090 282 F CA 1.822 59.709 58.000 -0.187 0.000 1.293 282 F CB -1.440 37.514 39.000 -0.076 0.000 1.013 282 F HN 0.214 nan 8.300 nan 0.000 0.486 283 T N -1.538 113.055 114.554 0.065 0.000 2.821 283 T HA -0.198 4.152 4.350 0.000 0.000 0.267 283 T C 2.112 176.799 174.700 -0.021 0.000 1.046 283 T CA 1.201 63.322 62.100 0.034 0.000 1.139 283 T CB -0.498 68.392 68.868 0.037 0.000 0.871 283 T HN 0.251 nan 8.240 nan 0.000 0.454 284 R N 0.777 121.235 120.500 -0.069 0.000 2.081 284 R HA 0.075 4.415 4.340 0.000 0.000 0.235 284 R C 2.532 178.761 176.300 -0.119 0.000 1.131 284 R CA 1.151 57.202 56.100 -0.082 0.000 0.960 284 R CB -0.529 29.716 30.300 -0.091 0.000 0.856 284 R HN 0.435 nan 8.270 nan 0.000 0.436 285 L N 0.460 121.530 121.223 -0.257 0.000 2.046 285 L HA -0.178 4.162 4.340 0.000 0.000 0.208 285 L C 2.334 179.074 176.870 -0.216 0.000 1.077 285 L CA 1.675 56.267 54.840 -0.413 0.000 0.747 285 L CB -0.433 40.991 42.059 -1.057 0.000 0.896 285 L HN 0.298 nan 8.230 nan 0.000 0.432 286 E N 0.032 120.163 120.200 -0.116 0.000 2.051 286 E HA -0.227 4.123 4.350 0.000 0.000 0.192 286 E C 1.843 178.519 176.600 0.127 0.000 0.991 286 E CA 1.484 57.984 56.400 0.166 0.000 0.799 286 E CB -0.061 29.743 29.700 0.172 0.000 0.748 286 E HN 0.428 nan 8.360 nan 0.000 0.449 287 D N 0.610 121.044 120.400 0.057 0.000 2.117 287 D HA -0.155 4.485 4.640 0.000 0.000 0.197 287 D C 1.753 178.082 176.300 0.047 0.000 0.987 287 D CA 1.081 55.110 54.000 0.048 0.000 0.829 287 D CB -0.180 40.633 40.800 0.022 0.000 0.961 287 D HN 0.256 nan 8.370 nan 0.000 0.460 288 E N -0.148 120.073 120.200 0.035 0.000 2.106 288 E HA -0.129 4.221 4.350 0.000 0.000 0.192 288 E C 2.026 178.666 176.600 0.068 0.000 0.984 288 E CA 0.223 56.644 56.400 0.034 0.000 0.806 288 E CB -0.023 29.689 29.700 0.020 0.000 0.750 288 E HN 0.095 nan 8.360 nan 0.000 0.458 289 L N 0.920 122.232 121.223 0.148 0.000 2.056 289 L HA -0.125 4.215 4.340 0.000 0.000 0.207 289 L C 1.998 178.958 176.870 0.151 0.000 1.078 289 L CA 1.467 56.435 54.840 0.213 0.000 0.749 289 L CB -0.314 41.981 42.059 0.394 0.000 0.901 289 L HN 0.107 nan 8.230 nan 0.000 0.433 290 L N -0.566 120.743 121.223 0.144 0.000 2.083 290 L HA -0.210 4.130 4.340 0.000 0.000 0.209 290 L C 2.555 179.457 176.870 0.053 0.000 1.083 290 L CA 1.415 56.322 54.840 0.111 0.000 0.752 290 L CB -0.493 41.629 42.059 0.105 0.000 0.899 290 L HN 0.349 nan 8.230 nan 0.000 0.433 291 E N 0.885 121.101 120.200 0.027 0.000 2.051 291 E HA -0.214 4.136 4.350 0.000 0.000 0.192 291 E C 2.039 178.602 176.600 -0.061 0.000 0.991 291 E CA 1.504 57.896 56.400 -0.013 0.000 0.799 291 E CB -0.182 29.508 29.700 -0.016 0.000 0.748 291 E HN 0.419 nan 8.360 nan 0.000 0.449 292 I N -0.109 120.400 120.570 -0.102 0.000 2.226 292 I HA -0.279 3.892 4.170 0.000 0.000 0.245 292 I C 2.511 178.484 176.117 -0.239 0.000 1.100 292 I CA 1.161 62.314 61.300 -0.246 0.000 1.374 292 I CB -0.276 37.468 38.000 -0.426 0.000 1.057 292 I HN 0.198 nan 8.210 nan 0.000 0.413 293 M N 0.285 119.823 119.600 -0.104 0.000 2.080 293 M HA -0.220 4.260 4.480 0.000 0.000 0.260 293 M C 2.575 178.878 176.300 0.006 0.000 1.068 293 M CA 2.105 57.423 55.300 0.029 0.000 1.109 293 M CB -0.528 32.179 32.600 0.178 0.000 1.342 293 M HN 0.342 nan 8.290 nan 0.000 0.405 294 A N 0.306 123.124 122.820 -0.004 0.000 1.908 294 A HA -0.228 4.092 4.320 0.000 0.000 0.218 294 A C 2.137 179.683 177.584 -0.062 0.000 1.181 294 A CA 2.088 54.116 52.037 -0.016 0.000 0.627 294 A CB -0.816 18.181 19.000 -0.005 0.000 0.818 294 A HN 0.507 nan 8.150 nan 0.000 0.445 295 R N -0.207 120.237 120.500 -0.093 0.000 2.120 295 R HA -0.103 4.237 4.340 0.000 0.000 0.234 295 R C 1.582 177.789 176.300 -0.154 0.000 1.123 295 R CA 1.845 57.877 56.100 -0.114 0.000 0.975 295 R CB -0.160 30.064 30.300 -0.127 0.000 0.866 295 R HN 0.481 nan 8.270 nan 0.000 0.446 296 K N -1.321 118.950 120.400 -0.215 0.000 2.367 296 K HA 0.154 4.474 4.320 0.000 0.000 0.194 296 K C 0.595 176.938 176.600 -0.428 0.000 1.027 296 K CA 0.522 56.602 56.287 -0.345 0.000 1.075 296 K CB 0.911 33.139 32.500 -0.454 0.000 0.845 296 K HN 0.430 nan 8.250 nan 0.000 0.529 297 G N 1.211 109.865 108.800 -0.242 0.000 2.143 297 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 297 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 297 G C -0.525 174.322 174.900 -0.088 0.000 0.991 297 G CA -0.131 44.875 45.100 -0.155 0.000 0.689 297 G HN 0.173 nan 8.290 nan 0.000 0.522 298 Y N -0.096 120.237 120.300 0.055 0.000 2.316 298 Y HA 0.558 5.108 4.550 0.000 0.000 0.331 298 Y C 1.754 177.739 175.900 0.141 0.000 1.083 298 Y CA -0.763 57.420 58.100 0.138 0.000 1.206 298 Y CB 0.912 39.497 38.460 0.209 0.000 1.195 298 Y HN 0.108 nan 8.280 nan 0.000 0.497 299 R N 0.315 121.006 120.500 0.319 0.000 2.225 299 R HA 0.119 4.459 4.340 0.000 0.000 0.194 299 R C 0.080 176.493 176.300 0.189 0.000 0.957 299 R CA 0.830 57.052 56.100 0.203 0.000 1.042 299 R CB 0.449 30.834 30.300 0.142 0.000 1.004 299 R HN 0.749 nan 8.270 nan 0.000 0.509 300 T N -3.588 111.087 114.554 0.203 0.000 2.883 300 T HA 0.330 4.680 4.350 0.000 0.000 0.296 300 T C 0.898 175.626 174.700 0.048 0.000 1.117 300 T CA -0.843 61.325 62.100 0.113 0.000 1.006 300 T CB 1.591 70.489 68.868 0.051 0.000 1.191 300 T HN -0.127 nan 8.240 nan 0.000 0.508 301 L N 0.100 121.255 121.223 -0.113 0.000 2.141 301 L HA 0.002 4.342 4.340 0.000 0.000 0.209 301 L C 2.533 179.012 176.870 -0.652 0.000 1.094 301 L CA 1.311 55.852 54.840 -0.499 0.000 0.763 301 L CB -0.636 41.196 42.059 -0.378 0.000 0.908 301 L HN 0.721 nan 8.230 nan 0.000 0.437 302 E N 0.282 120.297 120.200 -0.310 0.000 2.265 302 E HA -0.193 4.157 4.350 0.000 0.000 0.196 302 E C 1.935 178.414 176.600 -0.201 0.000 0.996 302 E CA 0.698 56.962 56.400 -0.228 0.000 0.832 302 E CB -0.079 29.563 29.700 -0.097 0.000 0.756 302 E HN 0.446 nan 8.360 nan 0.000 0.491 303 E N -0.703 119.401 120.200 -0.160 0.000 2.268 303 E HA -0.134 4.216 4.350 0.000 0.000 0.195 303 E C 0.957 177.470 176.600 -0.144 0.000 0.995 303 E CA 1.028 57.407 56.400 -0.035 0.000 0.836 303 E CB 0.014 29.821 29.700 0.179 0.000 0.763 303 E HN 0.500 nan 8.360 nan 0.000 0.491 304 F N -1.456 118.229 119.950 -0.442 0.000 2.817 304 F HA 0.336 4.863 4.527 0.000 0.000 0.333 304 F C 0.547 176.136 175.800 -0.352 0.000 1.085 304 F CA -0.829 56.862 58.000 -0.515 0.000 1.170 304 F CB -0.060 38.373 39.000 -0.945 0.000 1.066 304 F HN -0.343 nan 8.300 nan 0.000 0.564 305 R N 1.971 122.078 120.500 -0.655 0.000 2.502 305 R HA 0.337 4.677 4.340 0.000 0.000 0.292 305 R C 1.331 177.427 176.300 -0.340 0.000 0.998 305 R CA 1.389 57.183 56.100 -0.510 0.000 1.056 305 R CB -0.096 29.941 30.300 -0.438 0.000 0.939 305 R HN 0.753 nan 8.270 nan 0.000 0.411 306 G N 4.172 112.689 108.800 -0.470 0.000 2.162 306 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 306 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 306 G C 0.572 175.392 174.900 -0.133 0.000 0.976 306 G CA 0.205 44.996 45.100 -0.515 0.000 0.655 306 G HN 0.614 nan 8.290 nan 0.000 0.533 307 R N 0.005 120.441 120.500 -0.107 0.000 2.391 307 R HA 0.273 4.613 4.340 0.000 0.000 0.249 307 R C 1.162 177.460 176.300 -0.004 0.000 0.957 307 R CA 0.109 56.201 56.100 -0.013 0.000 1.093 307 R CB -0.397 29.917 30.300 0.023 0.000 1.156 307 R HN 0.553 nan 8.270 nan 0.000 0.526 308 V N 2.330 122.215 119.914 -0.047 0.000 2.644 308 V HA -0.111 4.010 4.120 0.000 0.000 0.305 308 V C 0.234 176.335 176.094 0.011 0.000 1.053 308 V CA 0.437 62.721 62.300 -0.027 0.000 1.186 308 V CB 0.234 32.023 31.823 -0.056 0.000 0.895 308 V HN 0.227 nan 8.190 nan 0.000 0.490 309 K N 4.934 125.351 120.400 0.028 0.000 2.143 309 K HA 0.486 4.806 4.320 0.000 0.000 0.272 309 K C 0.134 176.751 176.600 0.028 0.000 1.001 309 K CA -0.265 56.043 56.287 0.035 0.000 0.915 309 K CB 1.348 33.876 32.500 0.047 0.000 1.047 309 K HN 0.877 nan 8.250 nan 0.000 0.458 310 T N -0.746 113.824 114.554 0.027 0.000 2.936 310 T HA 0.552 4.902 4.350 0.000 0.000 0.282 310 T C 0.542 175.256 174.700 0.024 0.000 1.003 310 T CA -0.898 61.216 62.100 0.024 0.000 1.005 310 T CB 0.796 69.676 68.868 0.021 0.000 1.097 310 T HN 0.337 nan 8.240 nan 0.000 0.532 311 I N 0.000 120.583 120.570 0.022 0.000 2.984 311 I HA 0.000 4.170 4.170 0.000 0.000 0.288 311 I CA 0.000 61.313 61.300 0.021 0.000 1.566 311 I CB 0.000 38.013 38.000 0.021 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494