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 2e68_1_A DATA FIRST_RESID 0 DATA SEQUENCE MCLKLNLLDH VFANPFMNAA GVLCSTEEDL 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 0.000 176.344 176.300 0.073 0.000 1.140 0 M CA 0.000 55.340 55.300 0.067 0.000 0.988 0 M CB 0.000 32.647 32.600 0.078 0.000 1.302 1 C N 2.288 121.634 119.300 0.077 0.000 2.971 1 C HA 0.722 5.182 4.460 -0.000 0.000 0.310 1 C C 0.382 175.425 174.990 0.089 0.000 1.285 1 C CA -0.814 58.253 59.018 0.081 0.000 1.593 1 C CB 1.182 28.963 27.740 0.068 0.000 2.076 1 C HN 1.010 nan 8.230 nan 0.000 0.472 2 L N 0.784 122.064 121.223 0.095 0.000 2.700 2 L HA 0.277 4.617 4.340 -0.000 0.000 0.234 2 L C 1.118 178.024 176.870 0.060 0.000 1.156 2 L CA 0.098 54.990 54.840 0.087 0.000 0.946 2 L CB -0.634 41.494 42.059 0.115 0.000 1.216 2 L HN 0.752 nan 8.230 nan 0.000 0.493 3 K N 2.549 122.990 120.400 0.069 0.000 2.448 3 K HA 0.344 4.664 4.320 -0.000 0.000 0.278 3 K C -0.580 176.060 176.600 0.067 0.000 1.009 3 K CA 0.077 56.409 56.287 0.076 0.000 0.995 3 K CB 0.507 33.049 32.500 0.070 0.000 0.917 3 K HN 0.183 nan 8.250 nan 0.000 0.481 4 L N 0.154 121.439 121.223 0.102 0.000 2.479 4 L HA 0.596 4.936 4.340 -0.000 0.000 0.255 4 L C -1.466 175.526 176.870 0.204 0.000 1.026 4 L CA -1.247 53.650 54.840 0.096 0.000 0.842 4 L CB 2.049 44.113 42.059 0.007 0.000 1.444 4 L HN 0.530 nan 8.230 nan 0.000 0.409 5 N N 0.659 119.461 118.700 0.169 0.000 2.342 5 N HA 0.864 5.604 4.740 -0.000 0.000 0.293 5 N C -1.737 173.913 175.510 0.233 0.000 1.026 5 N CA -0.386 52.802 53.050 0.230 0.000 0.857 5 N CB 1.714 40.280 38.487 0.132 0.000 1.256 5 N HN 0.713 nan 8.380 nan 0.000 0.484 6 L N 3.179 124.627 121.223 0.376 0.000 2.505 6 L HA 0.405 4.745 4.340 -0.000 0.000 0.259 6 L C -0.189 176.937 176.870 0.426 0.000 0.952 6 L CA -0.968 54.064 54.840 0.320 0.000 0.840 6 L CB 2.073 44.243 42.059 0.184 0.000 1.358 6 L HN 0.567 nan 8.230 nan 0.000 0.409 7 L N 2.000 123.413 121.223 0.317 0.000 3.737 7 L HA -0.279 4.061 4.340 -0.000 0.000 0.418 7 L C 0.058 177.139 176.870 0.352 0.000 1.216 7 L CA 0.579 55.621 54.840 0.336 0.000 0.915 7 L CB -1.554 40.740 42.059 0.391 0.000 1.834 7 L HN 0.906 nan 8.230 nan 0.000 0.943 8 D N -1.110 119.416 120.400 0.210 0.000 2.945 8 D HA -0.184 4.456 4.640 -0.000 0.000 0.225 8 D C 0.424 176.648 176.300 -0.126 0.000 1.158 8 D CA 1.454 55.483 54.000 0.048 0.000 0.805 8 D CB -0.494 40.297 40.800 -0.015 0.000 1.098 8 D HN 0.686 nan 8.370 nan 0.000 0.426 9 H N -1.368 117.726 119.070 0.041 0.000 2.797 9 H HA 0.512 5.068 4.556 -0.000 0.000 0.372 9 H C -0.021 175.217 175.328 -0.150 0.000 1.168 9 H CA -0.722 55.245 56.048 -0.135 0.000 1.163 9 H CB 2.188 31.749 29.762 -0.334 0.000 1.778 9 H HN -0.212 nan 8.280 nan 0.000 0.551 10 V N 2.865 122.678 119.914 -0.169 0.000 2.472 10 V HA 0.290 4.410 4.120 -0.000 0.000 0.290 10 V C -0.586 175.323 176.094 -0.308 0.000 1.037 10 V CA -0.497 61.746 62.300 -0.095 0.000 0.908 10 V CB 0.723 32.521 31.823 -0.042 0.000 0.985 10 V HN 0.446 nan 8.190 nan 0.000 0.454 11 F N 1.597 121.573 119.950 0.043 0.000 2.507 11 F HA 0.618 5.145 4.527 -0.000 0.000 0.325 11 F C 1.084 176.890 175.800 0.010 0.000 1.116 11 F CA -0.568 57.444 58.000 0.021 0.000 0.930 11 F CB 2.078 41.071 39.000 -0.013 0.000 1.146 11 F HN 0.535 nan 8.300 nan 0.000 0.447 12 A N 2.793 125.711 122.820 0.163 0.000 2.019 12 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 12 A C 0.328 177.983 177.584 0.118 0.000 1.164 12 A CA 1.841 53.945 52.037 0.112 0.000 0.644 12 A CB -0.832 18.217 19.000 0.082 0.000 0.805 12 A HN 0.907 nan 8.150 nan 0.000 0.449 13 N N -4.061 114.715 118.700 0.127 0.000 3.046 13 N HA 0.324 5.064 4.740 -0.000 0.000 0.243 13 N C -3.032 172.448 175.510 -0.050 0.000 1.452 13 N CA -1.085 52.010 53.050 0.075 0.000 0.882 13 N CB 0.764 39.364 38.487 0.188 0.000 1.425 13 N HN -0.200 nan 8.380 nan 0.000 0.517 14 P HA 0.169 nan 4.420 nan 0.000 0.249 14 P C -0.836 176.144 177.300 -0.534 0.000 1.229 14 P CA 0.390 63.191 63.100 -0.499 0.000 0.788 14 P CB -0.166 31.168 31.700 -0.609 0.000 1.072 15 F N 2.092 121.994 119.950 -0.081 0.000 2.385 15 F HA 0.481 5.008 4.527 -0.000 0.000 0.336 15 F C 1.185 176.908 175.800 -0.128 0.000 1.100 15 F CA -0.549 57.440 58.000 -0.020 0.000 1.116 15 F CB 0.826 39.945 39.000 0.197 0.000 1.166 15 F HN -0.166 nan 8.300 nan 0.000 0.511 16 M N 1.595 121.276 119.600 0.136 0.000 2.721 16 M HA 0.476 4.956 4.480 -0.000 0.000 0.271 16 M C -1.273 175.141 176.300 0.191 0.000 1.259 16 M CA -1.228 54.059 55.300 -0.021 0.000 0.835 16 M CB 2.110 34.648 32.600 -0.104 0.000 1.689 16 M HN 0.516 nan 8.290 nan 0.000 0.470 17 N N 1.265 120.060 118.700 0.159 0.000 2.453 17 N HA 0.378 5.118 4.740 -0.000 0.000 0.253 17 N C -0.617 174.931 175.510 0.064 0.000 1.252 17 N CA -0.104 53.067 53.050 0.202 0.000 0.917 17 N CB 0.837 39.416 38.487 0.153 0.000 1.117 17 N HN 0.839 nan 8.380 nan 0.000 0.442 18 A N 0.689 123.533 122.820 0.041 0.000 2.388 18 A HA 0.532 4.852 4.320 -0.000 0.000 0.257 18 A C 0.600 178.183 177.584 -0.001 0.000 1.095 18 A CA -0.358 51.680 52.037 0.003 0.000 0.791 18 A CB -0.270 18.729 19.000 -0.003 0.000 1.029 18 A HN 0.991 nan 8.150 nan 0.000 0.489 19 A N 1.000 123.815 122.820 -0.009 0.000 2.561 19 A HA 0.466 4.786 4.320 -0.000 0.000 0.234 19 A C 1.639 179.210 177.584 -0.022 0.000 1.055 19 A CA 0.950 52.978 52.037 -0.015 0.000 0.756 19 A CB -0.625 18.367 19.000 -0.013 0.000 0.986 19 A HN 2.749 nan 8.150 nan 0.000 0.505 20 G N 0.575 109.354 108.800 -0.036 0.000 2.258 20 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.233 20 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.233 20 G C 0.198 175.069 174.900 -0.048 0.000 1.006 20 G CA 0.129 45.205 45.100 -0.040 0.000 0.620 20 G HN 1.553 nan 8.290 nan 0.000 0.511 21 V N 1.887 121.777 119.914 -0.040 0.000 2.370 21 V HA 0.648 4.768 4.120 -0.000 0.000 0.279 21 V C 1.025 177.104 176.094 -0.026 0.000 1.029 21 V CA 0.133 62.400 62.300 -0.055 0.000 0.870 21 V CB 1.360 33.150 31.823 -0.054 0.000 0.984 21 V HN 1.340 nan 8.190 nan 0.000 0.451 22 L N 6.255 127.455 121.223 -0.038 0.000 3.677 22 L HA -0.209 4.131 4.340 -0.000 0.000 0.464 22 L C 0.483 177.354 176.870 0.002 0.000 1.278 22 L CA 1.560 56.394 54.840 -0.011 0.000 0.806 22 L CB -0.799 41.270 42.059 0.017 0.000 1.610 22 L HN 1.094 nan 8.230 nan 0.000 0.867 23 C N -4.346 114.953 119.300 -0.003 0.000 3.905 23 C HA 0.505 4.965 4.460 -0.000 0.000 0.330 23 C C 1.640 176.669 174.990 0.064 0.000 2.776 23 C CA 0.069 59.091 59.018 0.007 0.000 1.565 23 C CB -0.450 27.285 27.740 -0.009 0.000 3.175 23 C HN 0.467 nan 8.230 nan 0.000 0.359 24 S N 1.668 117.411 115.700 0.072 0.000 2.456 24 S HA 0.161 4.631 4.470 -0.000 0.000 0.224 24 S C 1.112 175.799 174.600 0.144 0.000 1.035 24 S CA 1.369 59.661 58.200 0.153 0.000 0.940 24 S CB 0.255 63.489 63.200 0.056 0.000 0.799 24 S HN 0.941 nan 8.310 nan 0.000 0.508 25 T N -0.721 113.842 114.554 0.015 0.000 2.949 25 T HA 0.477 4.827 4.350 -0.000 0.000 0.287 25 T C 0.685 175.396 174.700 0.019 0.000 1.034 25 T CA -0.743 61.284 62.100 -0.122 0.000 1.018 25 T CB 1.909 70.707 68.868 -0.117 0.000 1.135 25 T HN 0.082 nan 8.240 nan 0.000 0.532 26 E N 0.169 120.421 120.200 0.086 0.000 2.085 26 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 26 E C 1.852 178.508 176.600 0.093 0.000 0.994 26 E CA 1.580 58.118 56.400 0.231 0.000 0.801 26 E CB -0.073 29.819 29.700 0.319 0.000 0.743 26 E HN 0.854 nan 8.360 nan 0.000 0.453 27 E N 0.290 120.518 120.200 0.047 0.000 2.049 27 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 27 E C 1.615 178.229 176.600 0.023 0.000 1.007 27 E CA 1.841 58.260 56.400 0.031 0.000 0.809 27 E CB -0.059 29.645 29.700 0.007 0.000 0.749 27 E HN 0.280 nan 8.360 nan 0.000 0.450 28 D N 0.510 120.914 120.400 0.006 0.000 2.104 28 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 28 D C 2.199 178.498 176.300 -0.001 0.000 0.994 28 D CA 1.061 55.063 54.000 0.003 0.000 0.830 28 D CB -0.352 40.447 40.800 -0.001 0.000 0.959 28 D HN 0.283 nan 8.370 nan 0.000 0.452 29 L N 0.328 121.522 121.223 -0.048 0.000 2.083 29 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 29 L C 2.582 179.476 176.870 0.039 0.000 1.083 29 L CA 1.007 55.774 54.840 -0.122 0.000 0.752 29 L CB -0.235 41.468 42.059 -0.593 0.000 0.899 29 L HN -0.063 nan 8.230 nan 0.000 0.433 30 R N -1.036 119.515 120.500 0.085 0.000 2.115 30 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 30 R C 2.481 178.827 176.300 0.077 0.000 1.111 30 R CA 1.451 57.624 56.100 0.122 0.000 0.976 30 R CB -0.777 29.591 30.300 0.114 0.000 0.870 30 R HN 0.453 nan 8.270 nan 0.000 0.445 31 C N 0.686 120.019 119.300 0.056 0.000 2.453 31 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 31 C C 2.644 177.668 174.990 0.057 0.000 1.262 31 C CA 0.598 59.645 59.018 0.049 0.000 1.718 31 C CB -0.533 27.231 27.740 0.040 0.000 2.031 31 C HN 0.405 nan 8.230 nan 0.000 0.480 32 M N 0.620 120.253 119.600 0.055 0.000 2.149 32 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 32 M C 2.088 178.406 176.300 0.031 0.000 1.064 32 M CA 1.996 57.323 55.300 0.044 0.000 1.102 32 M CB -1.932 30.689 32.600 0.034 0.000 1.369 32 M HN 0.480 nan 8.290 nan 0.000 0.408 33 T N 0.668 115.268 114.554 0.077 0.000 2.821 33 T HA -0.024 4.325 4.350 -0.000 0.000 0.267 33 T C 1.748 176.468 174.700 0.034 0.000 1.046 33 T CA 1.450 63.602 62.100 0.088 0.000 1.139 33 T CB -0.223 68.730 68.868 0.141 0.000 0.871 33 T HN 0.493 nan 8.240 nan 0.000 0.454 34 A N 1.699 124.540 122.820 0.035 0.000 2.119 34 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 34 A C 1.702 179.301 177.584 0.026 0.000 1.153 34 A CA 0.661 52.713 52.037 0.025 0.000 0.692 34 A CB -0.510 18.508 19.000 0.030 0.000 0.799 34 A HN 0.552 nan 8.150 nan 0.000 0.458 35 S N -0.023 115.693 115.700 0.027 0.000 2.606 35 S HA 0.205 4.674 4.470 -0.000 0.000 0.257 35 S C 1.066 175.665 174.600 -0.002 0.000 1.327 35 S CA 0.331 58.556 58.200 0.040 0.000 0.984 35 S CB 0.729 63.973 63.200 0.074 0.000 0.941 35 S HN 0.838 nan 8.310 nan 0.000 0.576 36 S N 0.004 115.722 115.700 0.030 0.000 2.631 36 S HA 0.145 4.614 4.470 -0.000 0.000 0.217 36 S C 0.778 175.339 174.600 -0.065 0.000 0.958 36 S CA -0.027 58.186 58.200 0.021 0.000 0.920 36 S CB -1.223 62.027 63.200 0.083 0.000 0.776 36 S HN 1.082 nan 8.310 nan 0.000 0.517 37 S N 0.590 116.081 115.700 -0.348 0.000 2.566 37 S HA 0.408 4.878 4.470 -0.000 0.000 0.280 37 S C 1.366 175.863 174.600 -0.172 0.000 1.343 37 S CA -0.110 57.743 58.200 -0.578 0.000 1.036 37 S CB 0.747 63.238 63.200 -1.182 0.000 0.866 37 S HN 0.395 nan 8.310 nan 0.000 0.526 38 G N 1.233 110.007 108.800 -0.043 0.000 2.484 38 G HA2 0.443 4.403 3.960 -0.000 0.000 0.218 38 G HA3 0.443 4.403 3.960 -0.000 0.000 0.218 38 G C 0.398 175.412 174.900 0.191 0.000 1.130 38 G CA 0.426 45.588 45.100 0.103 0.000 0.784 38 G HN 1.360 nan 8.290 nan 0.000 0.543 39 A N -1.082 121.803 122.820 0.108 0.000 2.557 39 A HA 0.769 5.089 4.320 -0.000 0.000 0.292 39 A C -1.433 176.193 177.584 0.070 0.000 1.139 39 A CA -0.520 51.634 52.037 0.196 0.000 0.665 39 A CB 0.792 20.096 19.000 0.507 0.000 1.285 39 A HN 0.880 nan 8.150 nan 0.000 0.433 40 L N -1.876 119.430 121.223 0.138 0.000 2.415 40 L HA 0.987 5.327 4.340 -0.000 0.000 0.256 40 L C -1.464 175.508 176.870 0.169 0.000 1.010 40 L CA -1.037 53.852 54.840 0.081 0.000 0.826 40 L CB 1.731 43.809 42.059 0.031 0.000 1.405 40 L HN 0.992 nan 8.230 nan 0.000 0.410 41 V N 1.207 121.182 119.914 0.102 0.000 2.789 41 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 41 V C 0.097 176.216 176.094 0.041 0.000 1.073 41 V CA 0.220 62.595 62.300 0.125 0.000 0.921 41 V CB 2.437 34.309 31.823 0.081 0.000 1.009 41 V HN 1.139 nan 8.190 nan 0.000 0.426 42 S N 4.741 120.458 115.700 0.027 0.000 2.632 42 S HA 0.495 4.965 4.470 -0.000 0.000 0.267 42 S C -0.114 174.393 174.600 -0.155 0.000 1.276 42 S CA -0.526 57.639 58.200 -0.059 0.000 0.998 42 S CB 0.987 64.167 63.200 -0.034 0.000 0.953 42 S HN 0.944 nan 8.310 nan 0.000 0.547 43 K N 1.450 121.700 120.400 -0.251 0.000 2.524 43 K HA 0.092 4.412 4.320 -0.000 0.000 0.279 43 K C -0.224 176.172 176.600 -0.339 0.000 0.993 43 K CA 0.447 56.579 56.287 -0.259 0.000 1.030 43 K CB -0.199 32.176 32.500 -0.209 0.000 0.891 43 K HN 0.576 nan 8.250 nan 0.000 0.488 44 S N 3.417 119.015 115.700 -0.169 0.000 2.544 44 S HA 0.042 4.512 4.470 -0.000 0.000 0.290 44 S C 0.098 174.621 174.600 -0.129 0.000 1.276 44 S CA -0.211 57.916 58.200 -0.121 0.000 1.075 44 S CB -0.888 62.276 63.200 -0.059 0.000 0.849 44 S HN 0.731 nan 8.310 nan 0.000 0.494 45 C N 2.744 121.990 119.300 -0.089 0.000 2.595 45 C HA 0.975 5.435 4.460 -0.000 0.000 0.338 45 C C 0.355 175.397 174.990 0.087 0.000 1.219 45 C CA -0.855 58.179 59.018 0.026 0.000 1.811 45 C CB 0.878 28.693 27.740 0.125 0.000 2.313 45 C HN 0.796 nan 8.230 nan 0.000 0.499 46 T N -1.760 112.877 114.554 0.138 0.000 2.926 46 T HA 0.436 4.786 4.350 -0.000 0.000 0.289 46 T C 0.807 175.592 174.700 0.141 0.000 1.054 46 T CA 0.233 62.387 62.100 0.090 0.000 1.015 46 T CB 1.346 70.253 68.868 0.064 0.000 1.167 46 T HN 0.988 nan 8.240 nan 0.000 0.526 47 S N 0.160 115.899 115.700 0.066 0.000 2.359 47 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 47 S C 0.978 175.665 174.600 0.146 0.000 1.035 47 S CA 1.034 59.287 58.200 0.088 0.000 1.018 47 S CB -0.980 62.226 63.200 0.010 0.000 0.876 47 S HN 1.114 nan 8.310 nan 0.000 0.448 48 A N 1.156 124.039 122.820 0.105 0.000 2.320 48 A HA 0.753 5.073 4.320 -0.000 0.000 0.334 48 A C -2.796 174.851 177.584 0.105 0.000 1.147 48 A CA -2.029 50.066 52.037 0.097 0.000 0.820 48 A CB 0.514 19.551 19.000 0.062 0.000 1.218 48 A HN 0.287 nan 8.150 nan 0.000 0.482 49 P HA 0.255 nan 4.420 nan 0.000 0.267 49 P C -0.698 176.639 177.300 0.062 0.000 1.200 49 P CA 0.264 63.413 63.100 0.081 0.000 0.772 49 P CB 0.397 32.124 31.700 0.045 0.000 0.855 50 R N 1.681 122.217 120.500 0.061 0.000 2.628 50 R HA 0.233 4.573 4.340 -0.000 0.000 0.288 50 R C 0.161 176.481 176.300 0.032 0.000 0.980 50 R CA -0.622 55.504 56.100 0.044 0.000 0.891 50 R CB 1.467 31.795 30.300 0.047 0.000 1.188 50 R HN 0.332 nan 8.270 nan 0.000 0.450 51 D N 1.200 121.614 120.400 0.023 0.000 2.224 51 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 51 D C 1.108 177.420 176.300 0.020 0.000 0.965 51 D CA 1.455 55.465 54.000 0.017 0.000 0.852 51 D CB 0.128 40.936 40.800 0.013 0.000 0.947 51 D HN 0.819 nan 8.370 nan 0.000 0.494 52 G N 0.379 109.194 108.800 0.024 0.000 2.681 52 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 52 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 52 G C -0.219 174.697 174.900 0.026 0.000 1.353 52 G CA -0.576 44.539 45.100 0.026 0.000 0.872 52 G HN 0.156 nan 8.290 nan 0.000 0.557 53 N N 1.427 120.145 118.700 0.030 0.000 2.424 53 N HA 0.549 5.289 4.740 -0.000 0.000 0.257 53 N C -2.244 173.286 175.510 0.033 0.000 1.250 53 N CA -0.891 52.178 53.050 0.033 0.000 0.946 53 N CB 0.140 38.651 38.487 0.040 0.000 1.175 53 N HN 0.394 nan 8.380 nan 0.000 0.477 54 P HA 0.098 nan 4.420 nan 0.000 0.269 54 P C -0.371 176.951 177.300 0.037 0.000 1.209 54 P CA 0.130 63.248 63.100 0.030 0.000 0.776 54 P CB 0.619 32.336 31.700 0.028 0.000 0.876 55 E N 3.021 123.241 120.200 0.034 0.000 2.319 55 E HA 0.243 4.593 4.350 -0.000 0.000 0.268 55 E C -1.876 174.745 176.600 0.036 0.000 1.050 55 E CA -1.743 54.680 56.400 0.039 0.000 0.878 55 E CB -0.006 29.714 29.700 0.034 0.000 1.066 55 E HN 0.427 nan 8.360 nan 0.000 0.406 56 P HA 0.062 nan 4.420 nan 0.000 0.275 56 P C -0.447 176.890 177.300 0.061 0.000 1.227 56 P CA 0.041 63.171 63.100 0.049 0.000 0.781 56 P CB 0.733 32.458 31.700 0.041 0.000 0.906 57 R N 1.420 121.971 120.500 0.085 0.000 2.541 57 R HA 0.228 4.568 4.340 -0.000 0.000 0.332 57 R C -0.715 175.681 176.300 0.160 0.000 0.951 57 R CA -0.410 55.750 56.100 0.100 0.000 1.136 57 R CB 0.303 30.655 30.300 0.087 0.000 1.449 57 R HN 0.425 nan 8.270 nan 0.000 0.531 58 Y N 1.439 121.751 120.300 0.020 0.000 2.433 58 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 58 Y C -1.538 174.359 175.900 -0.005 0.000 1.026 58 Y CA -1.087 57.023 58.100 0.016 0.000 1.037 58 Y CB 2.048 40.510 38.460 0.003 0.000 1.245 58 Y HN -0.130 nan 8.280 nan 0.000 0.443 59 M N 5.214 124.388 119.600 -0.710 0.000 2.378 59 M HA 0.664 5.144 4.480 -0.000 0.000 0.289 59 M C -1.208 174.551 176.300 -0.902 0.000 1.136 59 M CA -0.651 54.256 55.300 -0.655 0.000 0.917 59 M CB 1.773 34.216 32.600 -0.262 0.000 1.669 59 M HN 0.808 nan 8.290 nan 0.000 0.461 60 A N 2.809 125.095 122.820 -0.891 0.000 2.356 60 A HA 1.015 5.335 4.320 -0.000 0.000 0.323 60 A C -1.476 175.594 177.584 -0.857 0.000 1.119 60 A CA -0.341 51.338 52.037 -0.597 0.000 0.790 60 A CB 1.275 20.153 19.000 -0.203 0.000 1.273 60 A HN 0.690 nan 8.150 nan 0.000 0.452 61 F N -0.193 119.758 119.950 0.001 0.000 2.664 61 F HA 0.516 5.043 4.527 -0.000 0.000 0.317 61 F C -1.717 174.079 175.800 -0.007 0.000 1.108 61 F CA -1.594 56.411 58.000 0.009 0.000 0.957 61 F CB 1.437 40.460 39.000 0.038 0.000 1.365 61 F HN 0.367 nan 8.300 nan 0.000 0.475 62 P HA -0.097 nan 4.420 nan 0.000 0.216 62 P C 1.227 178.477 177.300 -0.084 0.000 1.150 62 P CA 1.551 64.664 63.100 0.022 0.000 0.843 62 P CB 0.252 31.954 31.700 0.003 0.000 0.787 63 L N -3.102 118.029 121.223 -0.153 0.000 2.592 63 L HA 0.347 4.687 4.340 -0.000 0.000 0.227 63 L C 1.246 177.812 176.870 -0.507 0.000 1.127 63 L CA 0.176 54.719 54.840 -0.494 0.000 0.884 63 L CB -0.270 41.264 42.059 -0.874 0.000 1.065 63 L HN 0.131 nan 8.230 nan 0.000 0.457 64 G N -0.294 108.495 108.800 -0.019 0.000 2.373 64 G HA2 0.093 4.053 3.960 -0.000 0.000 0.250 64 G HA3 0.093 4.053 3.960 -0.000 0.000 0.250 64 G C -1.290 173.815 174.900 0.341 0.000 1.304 64 G CA 0.034 45.281 45.100 0.245 0.000 0.948 64 G HN 0.094 nan 8.290 nan 0.000 0.474 65 S N -1.262 114.636 115.700 0.329 0.000 2.595 65 S HA 0.830 5.300 4.470 -0.000 0.000 0.281 65 S C -0.940 173.748 174.600 0.146 0.000 1.117 65 S CA -0.505 57.785 58.200 0.149 0.000 0.873 65 S CB 2.201 65.445 63.200 0.072 0.000 1.108 65 S HN 1.577 nan 8.310 nan 0.000 0.477 66 I N 1.893 122.476 120.570 0.021 0.000 2.545 66 I HA 0.676 4.846 4.170 -0.000 0.000 0.292 66 I C -1.738 174.381 176.117 0.003 0.000 1.040 66 I CA -0.680 60.638 61.300 0.031 0.000 1.068 66 I CB 1.827 39.848 38.000 0.034 0.000 1.251 66 I HN 1.073 nan 8.210 nan 0.000 0.424 67 N N 3.282 122.035 118.700 0.088 0.000 2.308 67 N HA 0.387 5.127 4.740 -0.000 0.000 0.283 67 N C -1.694 173.884 175.510 0.113 0.000 1.105 67 N CA -0.652 52.487 53.050 0.148 0.000 0.840 67 N CB 2.209 40.864 38.487 0.280 0.000 1.633 67 N HN 0.262 nan 8.380 nan 0.000 0.476 68 S N 2.384 118.148 115.700 0.107 0.000 2.128 68 S HA 0.231 4.701 4.470 -0.000 0.000 0.157 68 S C 0.608 175.255 174.600 0.078 0.000 1.650 68 S CA -0.658 57.594 58.200 0.086 0.000 1.269 68 S CB -0.252 62.996 63.200 0.082 0.000 1.227 68 S HN 0.600 nan 8.310 nan 0.000 0.405 69 M N 1.340 120.987 119.600 0.078 0.000 2.117 69 M HA 0.133 4.613 4.480 -0.000 0.000 0.262 69 M C 1.859 178.185 176.300 0.043 0.000 1.065 69 M CA 1.731 57.068 55.300 0.061 0.000 1.114 69 M CB -1.771 30.857 32.600 0.047 0.000 1.361 69 M HN 0.873 nan 8.290 nan 0.000 0.408 70 G N 0.645 109.467 108.800 0.038 0.000 2.171 70 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.238 70 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.238 70 G C 0.302 175.216 174.900 0.024 0.000 1.039 70 G CA 0.122 45.239 45.100 0.029 0.000 0.759 70 G HN 0.520 nan 8.290 nan 0.000 0.501 71 L N -1.959 119.276 121.223 0.020 0.000 3.660 71 L HA -0.125 4.215 4.340 -0.000 0.000 0.440 71 L C -1.475 175.412 176.870 0.029 0.000 1.262 71 L CA 0.491 55.342 54.840 0.017 0.000 0.837 71 L CB -1.301 40.767 42.059 0.015 0.000 1.689 71 L HN 0.399 nan 8.230 nan 0.000 0.890 72 P HA 0.180 nan 4.420 nan 0.000 0.271 72 P C -0.577 176.755 177.300 0.053 0.000 1.226 72 P CA 0.321 63.441 63.100 0.034 0.000 0.765 72 P CB 0.987 32.700 31.700 0.022 0.000 0.835 73 N N 1.266 120.017 118.700 0.086 0.000 2.961 73 N HA 0.205 4.945 4.740 -0.000 0.000 0.245 73 N C -0.040 175.577 175.510 0.179 0.000 1.404 73 N CA -0.943 52.215 53.050 0.179 0.000 0.880 73 N CB 0.334 38.941 38.487 0.201 0.000 1.461 73 N HN 0.016 nan 8.380 nan 0.000 0.510 74 L N 0.283 121.636 121.223 0.218 0.000 2.610 74 L HA 0.357 4.697 4.340 -0.000 0.000 0.232 74 L C 0.810 177.725 176.870 0.075 0.000 1.149 74 L CA 0.669 55.485 54.840 -0.040 0.000 0.872 74 L CB -1.237 40.511 42.059 -0.517 0.000 0.992 74 L HN 0.998 nan 8.230 nan 0.000 0.447 75 G N -0.873 108.100 108.800 0.289 0.000 2.712 75 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.686 75 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.686 75 G C -0.100 175.050 174.900 0.417 0.000 1.181 75 G CA -0.249 45.027 45.100 0.294 0.000 0.762 75 G HN 0.019 nan 8.290 nan 0.000 0.641 76 F N 1.265 121.375 119.950 0.265 0.000 2.154 76 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 76 F C 2.187 178.101 175.800 0.190 0.000 1.087 76 F CA 2.680 60.836 58.000 0.260 0.000 1.274 76 F CB 0.013 39.097 39.000 0.140 0.000 1.009 76 F HN 0.519 nan 8.300 nan 0.000 0.485 77 D N 0.014 120.453 120.400 0.065 0.000 2.133 77 D HA -0.264 4.376 4.640 -0.000 0.000 0.195 77 D C 2.069 178.280 176.300 -0.148 0.000 0.997 77 D CA 1.766 55.717 54.000 -0.081 0.000 0.840 77 D CB -0.895 39.931 40.800 0.043 0.000 0.947 77 D HN 0.428 nan 8.370 nan 0.000 0.452 78 F N 0.480 120.300 119.950 -0.217 0.000 2.113 78 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 78 F C 2.044 177.633 175.800 -0.351 0.000 1.103 78 F CA 1.294 59.100 58.000 -0.324 0.000 1.248 78 F CB -0.539 38.166 39.000 -0.491 0.000 0.999 78 F HN -0.078 nan 8.300 nan 0.000 0.475 79 Y N -0.191 119.990 120.300 -0.199 0.000 2.242 79 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 79 Y C 2.227 177.945 175.900 -0.304 0.000 1.137 79 Y CA 1.220 59.170 58.100 -0.250 0.000 1.181 79 Y CB -1.057 37.407 38.460 0.007 0.000 0.989 79 Y HN 0.187 nan 8.280 nan 0.000 0.527 80 L N 0.785 121.781 121.223 -0.378 0.000 2.046 80 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 80 L C 2.385 179.104 176.870 -0.251 0.000 1.077 80 L CA 1.860 56.458 54.840 -0.403 0.000 0.747 80 L CB -0.627 40.974 42.059 -0.762 0.000 0.896 80 L HN 0.124 nan 8.230 nan 0.000 0.432 81 K N -1.848 118.374 120.400 -0.297 0.000 2.057 81 K HA -0.277 4.042 4.320 -0.000 0.000 0.207 81 K C 2.288 178.737 176.600 -0.251 0.000 1.049 81 K CA 1.806 57.950 56.287 -0.239 0.000 0.931 81 K CB -0.471 31.893 32.500 -0.227 0.000 0.714 81 K HN 0.405 nan 8.250 nan 0.000 0.440 82 Y N 0.877 120.878 120.300 -0.497 0.000 2.128 82 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 82 Y C 2.033 177.849 175.900 -0.140 0.000 1.154 82 Y CA 1.914 59.786 58.100 -0.380 0.000 1.149 82 Y CB -0.523 37.625 38.460 -0.521 0.000 0.976 82 Y HN 0.170 nan 8.280 nan 0.000 0.505 83 A N -1.267 121.505 122.820 -0.079 0.000 1.902 83 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 83 A C 2.490 180.111 177.584 0.062 0.000 1.181 83 A CA 2.038 54.084 52.037 0.013 0.000 0.623 83 A CB -1.274 17.791 19.000 0.108 0.000 0.818 83 A HN 0.505 nan 8.150 nan 0.000 0.443 84 S N -1.228 114.458 115.700 -0.024 0.000 2.406 84 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 84 S C 1.252 175.837 174.600 -0.025 0.000 1.030 84 S CA 1.441 59.636 58.200 -0.010 0.000 0.958 84 S CB -0.174 63.003 63.200 -0.039 0.000 0.811 84 S HN 0.554 nan 8.310 nan 0.000 0.489 85 D N -0.120 120.227 120.400 -0.088 0.000 2.469 85 D HA 0.293 4.933 4.640 -0.000 0.000 0.240 85 D C 1.545 177.766 176.300 -0.131 0.000 1.087 85 D CA 0.313 54.260 54.000 -0.088 0.000 0.876 85 D CB 0.142 40.894 40.800 -0.081 0.000 1.160 85 D HN 0.348 nan 8.370 nan 0.000 0.497 86 L N -0.520 120.548 121.223 -0.259 0.000 2.467 86 L HA 0.148 4.488 4.340 -0.000 0.000 0.213 86 L C 1.102 177.687 176.870 -0.475 0.000 1.053 86 L CA -0.065 54.582 54.840 -0.323 0.000 0.847 86 L CB 0.079 41.975 42.059 -0.271 0.000 1.075 86 L HN 0.098 nan 8.230 nan 0.000 0.479 87 H N 1.832 120.375 119.070 -0.879 0.000 2.848 87 H HA -0.027 4.529 4.556 -0.000 0.000 0.341 87 H C -0.844 174.206 175.328 -0.463 0.000 1.060 87 H CA 0.009 55.553 56.048 -0.840 0.000 1.444 87 H CB 1.035 30.160 29.762 -1.062 0.000 1.446 87 H HN -0.027 nan 8.280 nan 0.000 0.583 88 D N 4.862 124.683 120.400 -0.964 0.000 2.441 88 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 88 D C 0.197 176.072 176.300 -0.710 0.000 1.156 88 D CA -0.149 53.496 54.000 -0.592 0.000 0.896 88 D CB -0.237 40.349 40.800 -0.357 0.000 1.028 88 D HN 0.506 nan 8.370 nan 0.000 0.509 89 Y N 1.263 121.393 120.300 -0.285 0.000 2.497 89 Y HA -0.158 4.392 4.550 -0.000 0.000 0.292 89 Y C 2.604 178.457 175.900 -0.078 0.000 1.137 89 Y CA 0.936 58.992 58.100 -0.074 0.000 1.285 89 Y CB -0.029 38.444 38.460 0.022 0.000 0.991 89 Y HN 0.415 nan 8.280 nan 0.000 0.556 90 S N -0.642 115.063 115.700 0.009 0.000 2.447 90 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 90 S C 1.822 176.399 174.600 -0.038 0.000 1.006 90 S CA 0.573 58.766 58.200 -0.013 0.000 0.957 90 S CB -0.017 63.168 63.200 -0.026 0.000 0.773 90 S HN 0.230 nan 8.310 nan 0.000 0.507 91 K N 1.831 122.180 120.400 -0.084 0.000 2.044 91 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 91 K C 0.761 177.347 176.600 -0.024 0.000 1.045 91 K CA 1.160 57.407 56.287 -0.066 0.000 0.951 91 K CB -0.194 32.243 32.500 -0.106 0.000 0.738 91 K HN 0.805 nan 8.250 nan 0.000 0.443 92 K N -0.427 119.977 120.400 0.005 0.000 2.660 92 K HA 0.329 4.649 4.320 -0.000 0.000 0.285 92 K C -3.292 173.365 176.600 0.096 0.000 0.997 92 K CA -1.537 54.770 56.287 0.033 0.000 0.861 92 K CB 1.432 33.964 32.500 0.053 0.000 1.469 92 K HN -0.303 nan 8.250 nan 0.000 0.395 93 P HA 0.118 nan 4.420 nan 0.000 0.272 93 P C -1.161 176.088 177.300 -0.084 0.000 1.223 93 P CA -0.557 62.489 63.100 -0.089 0.000 0.784 93 P CB 0.408 31.834 31.700 -0.458 0.000 0.923 94 L N 3.223 124.321 121.223 -0.208 0.000 2.341 94 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 94 L C -1.430 175.307 176.870 -0.220 0.000 1.005 94 L CA -0.357 54.331 54.840 -0.254 0.000 0.818 94 L CB 0.481 42.204 42.059 -0.561 0.000 1.259 94 L HN 0.122 nan 8.230 nan 0.000 0.418 95 F N 5.032 124.989 119.950 0.012 0.000 2.450 95 F HA 0.567 5.094 4.527 -0.000 0.000 0.332 95 F C -0.259 175.587 175.800 0.078 0.000 1.093 95 F CA -0.492 57.562 58.000 0.089 0.000 1.003 95 F CB 1.695 40.768 39.000 0.121 0.000 1.151 95 F HN 0.338 nan 8.300 nan 0.000 0.474 96 L N 2.562 123.951 121.223 0.276 0.000 2.325 96 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 96 L C -0.327 176.644 176.870 0.168 0.000 1.004 96 L CA -0.277 54.675 54.840 0.187 0.000 0.823 96 L CB 1.300 43.469 42.059 0.183 0.000 1.236 96 L HN 0.626 nan 8.230 nan 0.000 0.415 97 S N 5.960 121.712 115.700 0.087 0.000 2.480 97 S HA 0.631 5.101 4.470 -0.000 0.000 0.286 97 S C -0.408 174.197 174.600 0.009 0.000 1.180 97 S CA -0.735 57.495 58.200 0.050 0.000 1.075 97 S CB 0.573 63.780 63.200 0.012 0.000 0.996 97 S HN 0.536 nan 8.310 nan 0.000 0.487 98 I N 1.796 122.367 120.570 0.003 0.000 2.646 98 I HA 0.736 4.906 4.170 -0.000 0.000 0.299 98 I C -0.290 175.809 176.117 -0.030 0.000 1.036 98 I CA -0.559 60.731 61.300 -0.015 0.000 1.074 98 I CB 2.316 40.283 38.000 -0.056 0.000 1.258 98 I HN 0.517 nan 8.210 nan 0.000 0.430 99 S N 3.990 119.676 115.700 -0.023 0.000 2.407 99 S HA 0.491 4.961 4.470 -0.000 0.000 0.166 99 S C 0.159 174.757 174.600 -0.002 0.000 1.445 99 S CA -0.332 57.860 58.200 -0.013 0.000 1.260 99 S CB -0.229 62.960 63.200 -0.019 0.000 1.401 99 S HN 1.130 nan 8.310 nan 0.000 0.379 100 G N 1.201 109.992 108.800 -0.015 0.000 2.559 100 G HA2 0.281 4.241 3.960 -0.000 0.000 0.235 100 G HA3 0.281 4.241 3.960 -0.000 0.000 0.235 100 G C 0.669 175.588 174.900 0.031 0.000 1.266 100 G CA -0.396 44.693 45.100 -0.018 0.000 0.847 100 G HN 0.661 nan 8.290 nan 0.000 0.583 101 L N 0.794 122.028 121.223 0.018 0.000 2.612 101 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 101 L C 1.086 177.991 176.870 0.059 0.000 1.140 101 L CA 0.305 55.169 54.840 0.039 0.000 0.896 101 L CB -0.758 41.313 42.059 0.020 0.000 1.065 101 L HN 0.634 nan 8.230 nan 0.000 0.447 102 S N -3.364 112.352 115.700 0.027 0.000 2.588 102 S HA 0.181 4.651 4.470 -0.000 0.000 0.269 102 S C 0.150 174.582 174.600 -0.281 0.000 1.157 102 S CA -0.493 57.690 58.200 -0.029 0.000 0.824 102 S CB 1.991 65.158 63.200 -0.055 0.000 1.126 102 S HN -0.241 nan 8.310 nan 0.000 0.464 103 V N 1.697 121.261 119.914 -0.582 0.000 2.407 103 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 103 V C 2.701 178.540 176.094 -0.426 0.000 1.055 103 V CA 2.702 64.475 62.300 -0.877 0.000 1.049 103 V CB -1.041 30.262 31.823 -0.867 0.000 0.662 103 V HN 0.981 nan 8.190 nan 0.000 0.455 104 E N -0.010 120.030 120.200 -0.266 0.000 2.110 104 E HA -0.334 4.016 4.350 -0.000 0.000 0.193 104 E C 2.060 178.556 176.600 -0.173 0.000 0.988 104 E CA 1.981 58.272 56.400 -0.181 0.000 0.804 104 E CB -0.578 29.050 29.700 -0.119 0.000 0.745 104 E HN 0.833 nan 8.360 nan 0.000 0.458 105 E N 0.984 121.085 120.200 -0.166 0.000 2.072 105 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 105 E C 1.978 178.457 176.600 -0.202 0.000 0.985 105 E CA 0.953 57.263 56.400 -0.150 0.000 0.801 105 E CB 0.047 29.685 29.700 -0.103 0.000 0.750 105 E HN 0.187 nan 8.360 nan 0.000 0.452 106 N N 0.314 118.880 118.700 -0.224 0.000 2.120 106 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 106 N C 1.946 177.290 175.510 -0.278 0.000 1.024 106 N CA 1.188 54.087 53.050 -0.251 0.000 0.852 106 N CB -0.305 38.040 38.487 -0.237 0.000 1.003 106 N HN 0.074 nan 8.380 nan 0.000 0.424 107 V N 1.780 121.542 119.914 -0.252 0.000 2.343 107 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 107 V C 2.457 178.441 176.094 -0.184 0.000 1.051 107 V CA 1.809 63.986 62.300 -0.205 0.000 1.036 107 V CB -0.933 30.788 31.823 -0.170 0.000 0.654 107 V HN 0.296 nan 8.190 nan 0.000 0.451 108 A N -0.688 122.020 122.820 -0.188 0.000 1.908 108 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 108 A C 2.245 179.670 177.584 -0.266 0.000 1.181 108 A CA 2.306 54.240 52.037 -0.173 0.000 0.627 108 A CB -0.459 18.453 19.000 -0.147 0.000 0.818 108 A HN 0.503 nan 8.150 nan 0.000 0.445 109 M N -0.249 119.086 119.600 -0.441 0.000 2.099 109 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 109 M C 2.244 178.255 176.300 -0.482 0.000 1.067 109 M CA 1.868 56.651 55.300 -0.862 0.000 1.124 109 M CB -0.535 31.431 32.600 -1.057 0.000 1.353 109 M HN 0.468 nan 8.290 nan 0.000 0.410 110 V N -1.504 118.225 119.914 -0.307 0.000 2.626 110 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 110 V C 2.049 178.192 176.094 0.080 0.000 1.067 110 V CA 1.468 63.667 62.300 -0.168 0.000 1.081 110 V CB -0.965 30.646 31.823 -0.353 0.000 0.686 110 V HN 0.393 nan 8.190 nan 0.000 0.468 111 R N 0.342 120.847 120.500 0.009 0.000 2.096 111 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 111 R C 2.576 178.936 176.300 0.100 0.000 1.127 111 R CA 1.936 58.069 56.100 0.055 0.000 0.968 111 R CB -0.319 29.985 30.300 0.007 0.000 0.861 111 R HN 0.513 nan 8.270 nan 0.000 0.440 112 R N -0.105 120.470 120.500 0.124 0.000 2.161 112 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 112 R C 2.045 178.529 176.300 0.306 0.000 1.055 112 R CA 0.313 56.549 56.100 0.226 0.000 0.996 112 R CB -0.104 30.401 30.300 0.342 0.000 0.901 112 R HN 0.071 nan 8.270 nan 0.000 0.456 113 L N 0.765 122.212 121.223 0.373 0.000 2.109 113 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 113 L C 2.134 179.207 176.870 0.337 0.000 1.086 113 L CA 1.529 56.603 54.840 0.391 0.000 0.760 113 L CB -0.582 41.708 42.059 0.385 0.000 0.910 113 L HN 0.094 nan 8.230 nan 0.000 0.437 114 A N 1.048 124.065 122.820 0.329 0.000 1.884 114 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 114 A C 0.043 177.648 177.584 0.036 0.000 1.197 114 A CA 2.330 54.431 52.037 0.106 0.000 0.637 114 A CB -2.334 16.665 19.000 -0.002 0.000 0.827 114 A HN 0.497 nan 8.150 nan 0.000 0.450 115 P HA -0.094 nan 4.420 nan 0.000 0.218 115 P C 1.553 178.866 177.300 0.023 0.000 1.148 115 P CA 1.566 64.679 63.100 0.023 0.000 0.822 115 P CB -0.267 31.451 31.700 0.029 0.000 0.784 116 V N 0.589 120.537 119.914 0.057 0.000 2.453 116 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 116 V C 2.826 178.943 176.094 0.040 0.000 1.048 116 V CA 1.886 64.213 62.300 0.044 0.000 1.049 116 V CB -1.705 30.157 31.823 0.064 0.000 0.672 116 V HN 0.088 nan 8.190 nan 0.000 0.457 117 A N -0.393 122.480 122.820 0.088 0.000 1.908 117 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 117 A C 2.191 179.776 177.584 0.002 0.000 1.181 117 A CA 2.082 54.167 52.037 0.080 0.000 0.627 117 A CB -0.510 18.580 19.000 0.149 0.000 0.818 117 A HN 0.614 nan 8.150 nan 0.000 0.445 118 Q N -1.297 118.487 119.800 -0.026 0.000 2.084 118 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 118 Q C 2.138 178.103 176.000 -0.058 0.000 0.978 118 Q CA 1.722 57.497 55.803 -0.047 0.000 0.844 118 Q CB -0.109 28.600 28.738 -0.050 0.000 0.898 118 Q HN 0.748 nan 8.270 nan 0.000 0.426 119 E N 0.352 120.516 120.200 -0.060 0.000 2.086 119 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 119 E C 1.346 177.858 176.600 -0.146 0.000 0.975 119 E CA 1.098 57.448 56.400 -0.084 0.000 0.813 119 E CB 0.351 30.013 29.700 -0.064 0.000 0.768 119 E HN -0.024 nan 8.360 nan 0.000 0.457 120 K N -1.430 118.858 120.400 -0.188 0.000 2.370 120 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 120 K C 1.001 177.310 176.600 -0.484 0.000 1.070 120 K CA 0.722 56.756 56.287 -0.423 0.000 0.998 120 K CB 0.981 33.220 32.500 -0.434 0.000 0.911 120 K HN 0.251 nan 8.250 nan 0.000 0.533 121 G N 1.969 110.663 108.800 -0.177 0.000 2.143 121 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 121 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 121 G C 0.225 175.188 174.900 0.105 0.000 0.981 121 G CA 0.390 45.496 45.100 0.010 0.000 0.665 121 G HN 0.195 nan 8.290 nan 0.000 0.528 122 V N 0.615 120.580 119.914 0.085 0.000 2.788 122 V HA 0.441 4.561 4.120 -0.000 0.000 0.307 122 V C 0.763 176.916 176.094 0.097 0.000 1.069 122 V CA 0.368 62.756 62.300 0.147 0.000 1.173 122 V CB 0.831 32.782 31.823 0.213 0.000 0.925 122 V HN 0.359 nan 8.190 nan 0.000 0.492 123 L N 6.864 128.074 121.223 -0.022 0.000 2.296 123 L HA 0.455 4.795 4.340 -0.000 0.000 0.286 123 L C -0.365 176.692 176.870 0.311 0.000 1.023 123 L CA -0.724 54.163 54.840 0.079 0.000 0.812 123 L CB 1.593 43.469 42.059 -0.306 0.000 1.223 123 L HN 0.608 nan 8.230 nan 0.000 0.421 124 L N 3.767 125.220 121.223 0.383 0.000 2.367 124 L HA 0.251 4.591 4.340 -0.000 0.000 0.275 124 L C 0.004 177.112 176.870 0.397 0.000 1.129 124 L CA 0.503 55.506 54.840 0.272 0.000 0.839 124 L CB 0.773 42.804 42.059 -0.047 0.000 1.133 124 L HN 0.607 nan 8.230 nan 0.000 0.453 125 E N 4.632 125.030 120.200 0.329 0.000 2.114 125 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 125 E C -1.460 175.186 176.600 0.077 0.000 0.896 125 E CA -0.908 55.638 56.400 0.244 0.000 0.750 125 E CB 1.213 31.108 29.700 0.325 0.000 1.121 125 E HN 0.646 nan 8.360 nan 0.000 0.413 126 L N 5.460 126.699 121.223 0.027 0.000 2.278 126 L HA 0.298 4.638 4.340 -0.000 0.000 0.287 126 L C -0.592 176.263 176.870 -0.025 0.000 1.072 126 L CA -0.209 54.622 54.840 -0.016 0.000 0.819 126 L CB 0.665 42.725 42.059 0.002 0.000 1.176 126 L HN 0.419 nan 8.230 nan 0.000 0.435 127 N N 5.455 124.137 118.700 -0.030 0.000 2.415 127 N HA 0.173 4.913 4.740 -0.000 0.000 0.246 127 N C -0.247 175.218 175.510 -0.074 0.000 1.078 127 N CA -0.000 53.020 53.050 -0.049 0.000 0.942 127 N CB 0.445 38.908 38.487 -0.041 0.000 1.140 127 N HN 0.759 nan 8.380 nan 0.000 0.501 128 L N 2.176 123.329 121.223 -0.116 0.000 2.928 128 L HA 0.192 4.532 4.340 -0.000 0.000 0.246 128 L C 0.522 177.251 176.870 -0.235 0.000 1.239 128 L CA -0.038 54.690 54.840 -0.186 0.000 1.035 128 L CB -0.074 41.874 42.059 -0.185 0.000 1.360 128 L HN 0.553 nan 8.230 nan 0.000 0.529 129 S N -2.983 112.596 115.700 -0.202 0.000 3.067 129 S HA 0.030 4.500 4.470 -0.000 0.000 0.253 129 S C 0.152 174.641 174.600 -0.184 0.000 0.942 129 S CA -0.542 57.505 58.200 -0.255 0.000 1.197 129 S CB -0.445 62.602 63.200 -0.255 0.000 1.143 129 S HN 0.275 nan 8.310 nan 0.000 0.638 130 C N 5.433 124.656 119.300 -0.129 0.000 2.638 130 C HA 0.439 4.899 4.460 -0.000 0.000 0.410 130 C C -1.389 173.554 174.990 -0.078 0.000 1.404 130 C CA -0.905 58.066 59.018 -0.079 0.000 1.651 130 C CB 0.320 28.029 27.740 -0.051 0.000 2.495 130 C HN 0.494 nan 8.230 nan 0.000 0.606 131 P HA 0.191 nan 4.420 nan 0.000 0.272 131 P C 0.081 177.389 177.300 0.013 0.000 1.408 131 P CA 0.497 63.585 63.100 -0.020 0.000 0.996 131 P CB 0.089 31.793 31.700 0.007 0.000 1.481 132 N N -0.763 117.944 118.700 0.011 0.000 2.159 132 N HA 0.094 4.834 4.740 -0.000 0.000 0.217 132 N C -0.111 175.412 175.510 0.021 0.000 1.223 132 N CA 0.115 53.182 53.050 0.029 0.000 0.896 132 N CB 1.199 39.709 38.487 0.040 0.000 1.064 132 N HN -0.035 nan 8.380 nan 0.000 0.518 133 V N 3.591 123.510 119.914 0.008 0.000 2.385 133 V HA 0.274 4.394 4.120 -0.000 0.000 0.269 133 V C -2.101 173.995 176.094 0.003 0.000 1.043 133 V CA -1.545 60.760 62.300 0.008 0.000 0.906 133 V CB 1.160 32.986 31.823 0.005 0.000 0.995 133 V HN -0.075 nan 8.190 nan 0.000 0.467 134 P HA 0.174 nan 4.420 nan 0.000 0.261 134 P C 0.980 178.276 177.300 -0.007 0.000 1.183 134 P CA 1.264 64.362 63.100 -0.003 0.000 0.761 134 P CB 0.492 32.192 31.700 -0.000 0.000 0.785 135 G N 2.046 110.838 108.800 -0.015 0.000 2.179 135 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 135 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 135 G C 0.059 174.953 174.900 -0.010 0.000 0.977 135 G CA -0.173 44.919 45.100 -0.014 0.000 0.641 135 G HN 0.522 nan 8.290 nan 0.000 0.533 136 K N 1.416 121.809 120.400 -0.011 0.000 2.530 136 K HA 0.350 4.670 4.320 -0.000 0.000 0.230 136 K C -2.347 174.237 176.600 -0.026 0.000 1.002 136 K CA -1.457 54.823 56.287 -0.012 0.000 1.014 136 K CB 2.288 34.785 32.500 -0.006 0.000 1.286 136 K HN 0.278 nan 8.250 nan 0.000 0.480 137 P HA 0.060 nan 4.420 nan 0.000 0.269 137 P C -0.527 176.724 177.300 -0.081 0.000 1.215 137 P CA -0.359 62.722 63.100 -0.031 0.000 0.780 137 P CB 0.640 32.332 31.700 -0.013 0.000 0.898 138 Q N 0.535 120.264 119.800 -0.117 0.000 2.264 138 Q HA -0.014 4.326 4.340 -0.000 0.000 0.296 138 Q C 1.361 177.194 176.000 -0.278 0.000 1.103 138 Q CA 0.204 55.844 55.803 -0.272 0.000 0.967 138 Q CB -0.199 28.193 28.738 -0.576 0.000 1.090 138 Q HN 0.157 nan 8.270 nan 0.000 0.379 139 V N 2.542 122.272 119.914 -0.306 0.000 2.332 139 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 139 V C 1.671 177.582 176.094 -0.305 0.000 1.055 139 V CA 2.333 64.407 62.300 -0.375 0.000 1.038 139 V CB -0.678 30.751 31.823 -0.657 0.000 0.651 139 V HN 0.953 nan 8.190 nan 0.000 0.450 140 A N -2.140 120.507 122.820 -0.287 0.000 2.235 140 A HA -0.025 4.295 4.320 -0.000 0.000 0.208 140 A C 1.672 179.212 177.584 -0.073 0.000 1.172 140 A CA 0.398 52.361 52.037 -0.123 0.000 0.786 140 A CB -0.529 18.452 19.000 -0.031 0.000 0.804 140 A HN 0.578 nan 8.150 nan 0.000 0.479 141 Y N -0.275 119.876 120.300 -0.247 0.000 2.490 141 Y HA 0.139 4.689 4.550 -0.000 0.000 0.281 141 Y C 0.362 175.952 175.900 -0.515 0.000 1.174 141 Y CA -0.677 57.207 58.100 -0.361 0.000 1.295 141 Y CB 0.138 38.462 38.460 -0.227 0.000 1.062 141 Y HN 0.314 nan 8.280 nan 0.000 0.522 142 D N -0.640 119.594 120.400 -0.276 0.000 2.454 142 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 142 D C 0.317 176.515 176.300 -0.170 0.000 1.129 142 D CA -0.428 53.432 54.000 -0.232 0.000 0.877 142 D CB 0.158 40.894 40.800 -0.107 0.000 1.082 142 D HN -0.102 nan 8.370 nan 0.000 0.537 143 F N 1.730 121.709 119.950 0.049 0.000 2.234 143 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 143 F C 2.261 178.099 175.800 0.064 0.000 1.087 143 F CA 0.566 58.601 58.000 0.058 0.000 1.340 143 F CB -0.267 38.761 39.000 0.048 0.000 1.031 143 F HN 0.378 nan 8.300 nan 0.000 0.500 144 E N 0.706 121.033 120.200 0.211 0.000 2.072 144 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 144 E C 2.250 178.932 176.600 0.137 0.000 0.985 144 E CA 1.303 57.798 56.400 0.159 0.000 0.801 144 E CB -0.518 29.253 29.700 0.118 0.000 0.750 144 E HN 0.196 nan 8.360 nan 0.000 0.452 145 A N 0.865 123.740 122.820 0.091 0.000 1.902 145 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 145 A C 2.380 180.005 177.584 0.068 0.000 1.181 145 A CA 1.924 54.011 52.037 0.084 0.000 0.623 145 A CB -0.718 18.271 19.000 -0.018 0.000 0.818 145 A HN 0.462 nan 8.150 nan 0.000 0.443 146 M N -0.775 118.832 119.600 0.012 0.000 2.080 146 M HA -0.232 4.247 4.480 -0.000 0.000 0.260 146 M C 2.373 178.736 176.300 0.106 0.000 1.068 146 M CA 2.339 57.651 55.300 0.020 0.000 1.109 146 M CB -0.240 32.437 32.600 0.128 0.000 1.342 146 M HN 0.498 nan 8.290 nan 0.000 0.405 147 R N -0.756 119.857 120.500 0.187 0.000 2.083 147 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 147 R C 1.823 178.241 176.300 0.197 0.000 1.137 147 R CA 2.345 58.596 56.100 0.252 0.000 0.951 147 R CB -0.502 29.971 30.300 0.288 0.000 0.851 147 R HN 0.416 nan 8.270 nan 0.000 0.434 148 T N 0.162 114.830 114.554 0.191 0.000 2.708 148 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 148 T C 1.423 176.204 174.700 0.136 0.000 1.037 148 T CA 1.565 63.764 62.100 0.165 0.000 1.146 148 T CB -0.419 68.550 68.868 0.167 0.000 0.865 148 T HN 0.270 nan 8.240 nan 0.000 0.435 149 Y N 1.321 121.591 120.300 -0.050 0.000 2.165 149 Y HA -0.023 4.527 4.550 -0.000 0.000 0.286 149 Y C 2.237 178.037 175.900 -0.166 0.000 1.155 149 Y CA 0.622 58.664 58.100 -0.097 0.000 1.164 149 Y CB -0.699 37.706 38.460 -0.090 0.000 0.978 149 Y HN 0.162 nan 8.280 nan 0.000 0.513 150 L N -0.741 120.417 121.223 -0.108 0.000 2.093 150 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 150 L C 2.366 178.951 176.870 -0.474 0.000 1.085 150 L CA 1.213 55.775 54.840 -0.464 0.000 0.755 150 L CB -0.592 40.797 42.059 -1.118 0.000 0.904 150 L HN 0.261 nan 8.230 nan 0.000 0.435 151 Q N -0.349 119.329 119.800 -0.202 0.000 2.050 151 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 151 Q C 2.278 178.322 176.000 0.075 0.000 0.980 151 Q CA 1.567 57.475 55.803 0.175 0.000 0.840 151 Q CB -0.102 28.795 28.738 0.265 0.000 0.898 151 Q HN 0.565 nan 8.270 nan 0.000 0.424 152 Q N -0.275 119.522 119.800 -0.005 0.000 2.123 152 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 152 Q C 2.249 178.200 176.000 -0.082 0.000 0.966 152 Q CA 1.152 56.928 55.803 -0.045 0.000 0.845 152 Q CB 0.114 28.794 28.738 -0.098 0.000 0.907 152 Q HN 0.209 nan 8.270 nan 0.000 0.439 153 V N 0.503 120.332 119.914 -0.142 0.000 2.358 153 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 153 V C 2.204 178.200 176.094 -0.164 0.000 1.047 153 V CA 1.768 63.920 62.300 -0.246 0.000 1.035 153 V CB -0.447 31.117 31.823 -0.432 0.000 0.658 153 V HN 0.280 nan 8.190 nan 0.000 0.452 154 S N 0.050 115.750 115.700 0.001 0.000 2.359 154 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 154 S C 1.882 176.572 174.600 0.149 0.000 1.035 154 S CA 1.967 60.295 58.200 0.213 0.000 1.018 154 S CB -0.421 62.989 63.200 0.350 0.000 0.876 154 S HN 0.448 nan 8.310 nan 0.000 0.448 155 L N 1.283 122.566 121.223 0.100 0.000 2.093 155 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 155 L C 2.255 179.153 176.870 0.046 0.000 1.085 155 L CA 1.713 56.597 54.840 0.073 0.000 0.755 155 L CB -0.707 41.387 42.059 0.058 0.000 0.904 155 L HN 0.257 nan 8.230 nan 0.000 0.435 156 A N -2.128 120.706 122.820 0.024 0.000 1.970 156 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 156 A C 2.076 179.705 177.584 0.074 0.000 1.170 156 A CA 1.302 53.350 52.037 0.018 0.000 0.645 156 A CB -0.693 18.289 19.000 -0.030 0.000 0.816 156 A HN 0.556 nan 8.150 nan 0.000 0.447 157 Y N -0.428 119.819 120.300 -0.088 0.000 2.266 157 Y HA 0.312 4.862 4.550 -0.000 0.000 0.294 157 Y C 1.839 177.736 175.900 -0.005 0.000 1.127 157 Y CA 0.901 58.953 58.100 -0.081 0.000 1.140 157 Y CB -0.276 38.065 38.460 -0.198 0.000 1.071 157 Y HN 0.471 nan 8.280 nan 0.000 0.525 158 G N 0.847 109.676 108.800 0.047 0.000 2.155 158 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.257 158 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.257 158 G C -0.248 174.613 174.900 -0.065 0.000 0.983 158 G CA 0.686 45.787 45.100 0.002 0.000 0.676 158 G HN 0.378 nan 8.290 nan 0.000 0.528 159 L N -0.669 120.467 121.223 -0.146 0.000 2.350 159 L HA 0.569 4.909 4.340 -0.000 0.000 0.260 159 L C -2.292 174.717 176.870 0.233 0.000 1.015 159 L CA -2.800 51.953 54.840 -0.145 0.000 0.821 159 L CB 2.161 43.872 42.059 -0.580 0.000 1.370 159 L HN -0.211 nan 8.230 nan 0.000 0.416 160 P HA 0.139 nan 4.420 nan 0.000 0.266 160 P C -1.284 176.337 177.300 0.535 0.000 1.195 160 P CA 0.280 63.564 63.100 0.307 0.000 0.768 160 P CB 0.257 32.089 31.700 0.221 0.000 0.838 161 F N -0.417 119.641 119.950 0.180 0.000 2.745 161 F HA 0.859 5.386 4.527 -0.000 0.000 0.316 161 F C -0.437 175.157 175.800 -0.343 0.000 1.155 161 F CA -1.024 57.020 58.000 0.073 0.000 0.937 161 F CB 0.852 39.874 39.000 0.036 0.000 1.361 161 F HN 0.407 nan 8.300 nan 0.000 0.472 162 G N -0.223 108.145 108.800 -0.720 0.000 2.714 162 G HA2 0.688 4.648 3.960 -0.000 0.000 0.292 162 G HA3 0.688 4.648 3.960 -0.000 0.000 0.292 162 G C -1.831 172.622 174.900 -0.745 0.000 1.308 162 G CA -0.707 43.331 45.100 -1.770 0.000 0.964 162 G HN 1.471 nan 8.290 nan 0.000 0.484 163 V N -1.931 117.594 119.914 -0.648 0.000 2.638 163 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 163 V C -0.690 175.278 176.094 -0.211 0.000 1.052 163 V CA -1.473 60.661 62.300 -0.277 0.000 0.885 163 V CB 1.567 33.264 31.823 -0.210 0.000 0.999 163 V HN 0.653 nan 8.190 nan 0.000 0.424 164 K N 5.570 125.899 120.400 -0.118 0.000 2.284 164 K HA 0.567 4.887 4.320 -0.000 0.000 0.287 164 K C -0.338 176.188 176.600 -0.125 0.000 1.081 164 K CA -0.281 55.953 56.287 -0.089 0.000 0.910 164 K CB 0.671 33.144 32.500 -0.046 0.000 1.088 164 K HN 0.780 nan 8.250 nan 0.000 0.478 165 M N 6.308 125.818 119.600 -0.148 0.000 2.367 165 M HA 0.399 4.879 4.480 -0.000 0.000 0.339 165 M C -2.162 174.026 176.300 -0.187 0.000 1.177 165 M CA -2.719 52.479 55.300 -0.171 0.000 1.068 165 M CB 1.069 33.527 32.600 -0.237 0.000 1.602 165 M HN 0.476 nan 8.290 nan 0.000 0.457 166 P HA 0.340 nan 4.420 nan 0.000 0.276 166 P C -2.769 174.335 177.300 -0.326 0.000 1.244 166 P CA -1.466 61.408 63.100 -0.377 0.000 0.801 166 P CB -0.376 30.843 31.700 -0.802 0.000 1.006 167 P HA 0.171 nan 4.420 nan 0.000 0.276 167 P C -1.031 176.057 177.300 -0.354 0.000 1.230 167 P CA 0.393 63.390 63.100 -0.171 0.000 0.776 167 P CB 0.215 31.845 31.700 -0.116 0.000 0.888 168 Y N 0.962 121.208 120.300 -0.089 0.000 2.567 168 Y HA 0.473 5.023 4.550 -0.000 0.000 0.333 168 Y C 0.874 176.322 175.900 -0.753 0.000 1.106 168 Y CA -0.485 57.509 58.100 -0.176 0.000 1.157 168 Y CB 1.207 39.717 38.460 0.083 0.000 1.277 168 Y HN 0.215 nan 8.280 nan 0.000 0.490 169 F N -0.594 119.371 119.950 0.026 0.000 2.880 169 F HA 0.228 4.755 4.527 -0.000 0.000 0.328 169 F C -0.536 175.131 175.800 -0.222 0.000 1.146 169 F CA -0.370 57.594 58.000 -0.060 0.000 1.135 169 F CB 0.954 39.960 39.000 0.010 0.000 1.151 169 F HN 0.312 nan 8.300 nan 0.000 0.523 170 D N 0.568 120.747 120.400 -0.369 0.000 2.970 170 D HA 0.259 4.899 4.640 -0.000 0.000 0.230 170 D C 0.891 176.843 176.300 -0.580 0.000 1.276 170 D CA -0.271 53.481 54.000 -0.414 0.000 0.910 170 D CB 1.454 41.893 40.800 -0.602 0.000 1.590 170 D HN -0.141 nan 8.370 nan 0.000 0.551 171 I N 2.674 123.053 120.570 -0.318 0.000 2.208 171 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 171 I C 2.375 178.423 176.117 -0.115 0.000 1.097 171 I CA 1.339 62.568 61.300 -0.118 0.000 1.363 171 I CB -1.579 36.425 38.000 0.007 0.000 1.051 171 I HN 0.543 nan 8.210 nan 0.000 0.413 172 A N 0.069 122.791 122.820 -0.162 0.000 1.933 172 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 172 A C 2.184 179.742 177.584 -0.044 0.000 1.175 172 A CA 1.598 53.575 52.037 -0.101 0.000 0.628 172 A CB -1.129 17.816 19.000 -0.091 0.000 0.814 172 A HN 0.550 nan 8.150 nan 0.000 0.444 173 H N -2.356 116.624 119.070 -0.151 0.000 2.357 173 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 173 H C 1.880 176.999 175.328 -0.349 0.000 1.082 173 H CA 1.091 57.045 56.048 -0.157 0.000 1.342 173 H CB -0.163 29.592 29.762 -0.012 0.000 1.389 173 H HN 0.508 nan 8.280 nan 0.000 0.511 174 F N 1.601 121.441 119.950 -0.183 0.000 2.095 174 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 174 F C 2.137 177.682 175.800 -0.426 0.000 1.104 174 F CA 1.113 58.869 58.000 -0.406 0.000 1.232 174 F CB -0.699 38.099 39.000 -0.336 0.000 0.987 174 F HN 0.145 nan 8.300 nan 0.000 0.475 175 D N -0.528 119.822 120.400 -0.083 0.000 2.104 175 D HA -0.141 4.498 4.640 -0.000 0.000 0.194 175 D C 2.311 178.484 176.300 -0.211 0.000 0.994 175 D CA 2.081 55.998 54.000 -0.137 0.000 0.830 175 D CB -0.835 39.908 40.800 -0.095 0.000 0.959 175 D HN 0.207 nan 8.370 nan 0.000 0.452 176 T N 0.583 114.953 114.554 -0.307 0.000 2.737 176 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 176 T C 2.014 176.370 174.700 -0.573 0.000 1.038 176 T CA 1.423 63.219 62.100 -0.508 0.000 1.144 176 T CB -0.312 68.072 68.868 -0.806 0.000 0.866 176 T HN 0.188 nan 8.240 nan 0.000 0.434 177 A N 1.568 124.055 122.820 -0.555 0.000 1.877 177 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 177 A C 2.633 180.287 177.584 0.117 0.000 1.186 177 A CA 1.908 53.865 52.037 -0.132 0.000 0.620 177 A CB -1.129 17.905 19.000 0.056 0.000 0.822 177 A HN 0.505 nan 8.150 nan 0.000 0.443 178 A N -0.314 122.527 122.820 0.036 0.000 1.930 178 A HA 0.210 4.530 4.320 -0.000 0.000 0.217 178 A C 2.481 180.081 177.584 0.026 0.000 1.175 178 A CA 1.933 54.022 52.037 0.088 0.000 0.627 178 A CB -0.938 17.971 19.000 -0.152 0.000 0.815 178 A HN 1.046 nan 8.150 nan 0.000 0.443 179 A N -0.448 122.336 122.820 -0.059 0.000 1.933 179 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 179 A C 2.217 179.791 177.584 -0.016 0.000 1.175 179 A CA 1.748 53.750 52.037 -0.059 0.000 0.628 179 A CB -0.903 18.037 19.000 -0.099 0.000 0.814 179 A HN 0.368 nan 8.150 nan 0.000 0.444 180 V N 0.183 120.104 119.914 0.012 0.000 2.255 180 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 180 V C 2.571 178.822 176.094 0.261 0.000 1.051 180 V CA 2.060 64.442 62.300 0.137 0.000 1.018 180 V CB -0.848 31.084 31.823 0.182 0.000 0.641 180 V HN 0.583 nan 8.190 nan 0.000 0.445 181 L N 0.309 121.665 121.223 0.223 0.000 2.079 181 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 181 L C 2.293 179.268 176.870 0.175 0.000 1.081 181 L CA 1.504 56.480 54.840 0.227 0.000 0.752 181 L CB -0.718 41.435 42.059 0.157 0.000 0.896 181 L HN 0.392 nan 8.230 nan 0.000 0.433 182 N N 0.032 118.778 118.700 0.078 0.000 2.520 182 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 182 N C 1.461 176.928 175.510 -0.071 0.000 1.068 182 N CA 0.713 53.765 53.050 0.003 0.000 0.911 182 N CB -0.040 38.434 38.487 -0.021 0.000 0.961 182 N HN 0.467 nan 8.380 nan 0.000 0.446 183 E N -0.746 119.362 120.200 -0.153 0.000 2.418 183 E HA -0.029 4.321 4.350 -0.000 0.000 0.197 183 E C -0.492 175.705 176.600 -0.672 0.000 1.026 183 E CA 0.489 56.610 56.400 -0.465 0.000 0.862 183 E CB 0.060 29.329 29.700 -0.718 0.000 0.799 183 E HN 0.234 nan 8.360 nan 0.000 0.518 184 F N 0.874 120.817 119.950 -0.011 0.000 2.359 184 F HA 0.231 4.758 4.527 -0.000 0.000 0.369 184 F C -1.643 174.125 175.800 -0.054 0.000 1.084 184 F CA -2.608 55.384 58.000 -0.013 0.000 1.096 184 F CB 1.443 40.441 39.000 -0.005 0.000 1.335 184 F HN -0.131 nan 8.300 nan 0.000 0.457 185 P HA -0.126 nan 4.420 nan 0.000 0.222 185 P C 1.441 178.756 177.300 0.025 0.000 1.147 185 P CA 1.221 64.341 63.100 0.032 0.000 0.790 185 P CB 0.496 32.212 31.700 0.026 0.000 0.780 186 L N -0.879 120.381 121.223 0.061 0.000 2.395 186 L HA 0.008 4.347 4.340 -0.000 0.000 0.218 186 L C 0.863 177.556 176.870 -0.295 0.000 1.130 186 L CA 0.233 55.090 54.840 0.028 0.000 0.826 186 L CB -0.363 41.852 42.059 0.261 0.000 0.941 186 L HN -0.241 nan 8.230 nan 0.000 0.451 187 V N 1.747 121.403 119.914 -0.430 0.000 2.381 187 V HA 0.009 4.129 4.120 -0.000 0.000 0.257 187 V C 1.028 176.927 176.094 -0.325 0.000 1.057 187 V CA 0.185 62.092 62.300 -0.655 0.000 1.013 187 V CB 0.532 32.043 31.823 -0.520 0.000 1.069 187 V HN 0.251 nan 8.190 nan 0.000 0.484 188 K N 4.343 124.577 120.400 -0.277 0.000 2.334 188 K HA 0.230 4.550 4.320 -0.000 0.000 0.195 188 K C 0.139 176.750 176.600 0.019 0.000 1.045 188 K CA 0.606 56.867 56.287 -0.044 0.000 1.004 188 K CB 0.443 33.008 32.500 0.109 0.000 0.837 188 K HN 0.670 nan 8.250 nan 0.000 0.510 189 F N -1.651 118.148 119.950 -0.252 0.000 2.613 189 F HA 0.636 5.163 4.527 -0.000 0.000 0.310 189 F C -0.901 174.665 175.800 -0.390 0.000 1.085 189 F CA -1.540 56.214 58.000 -0.410 0.000 0.945 189 F CB 1.273 39.757 39.000 -0.859 0.000 1.298 189 F HN -0.372 nan 8.300 nan 0.000 0.455 190 V N 1.505 121.289 119.914 -0.217 0.000 2.443 190 V HA 0.459 4.579 4.120 -0.000 0.000 0.293 190 V C -0.631 175.390 176.094 -0.122 0.000 1.021 190 V CA -0.584 61.573 62.300 -0.238 0.000 0.848 190 V CB 1.614 33.313 31.823 -0.206 0.000 0.998 190 V HN 0.944 nan 8.190 nan 0.000 0.424 191 T N 4.038 118.537 114.554 -0.092 0.000 2.733 191 T HA 0.357 4.707 4.350 -0.000 0.000 0.294 191 T C -0.267 174.411 174.700 -0.037 0.000 0.956 191 T CA -0.162 61.953 62.100 0.026 0.000 0.987 191 T CB 0.420 69.349 68.868 0.102 0.000 0.920 191 T HN 0.721 nan 8.240 nan 0.000 0.470 192 C N 4.688 123.994 119.300 0.011 0.000 2.322 192 C HA 0.801 5.261 4.460 -0.000 0.000 0.324 192 C C 0.296 175.344 174.990 0.096 0.000 1.249 192 C CA -0.929 58.097 59.018 0.015 0.000 1.453 192 C CB -0.629 27.133 27.740 0.038 0.000 2.145 192 C HN 0.832 nan 8.230 nan 0.000 0.466 193 V N 1.687 121.651 119.914 0.085 0.000 3.078 193 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 193 V C -0.439 175.671 176.094 0.026 0.000 1.138 193 V CA -0.626 61.697 62.300 0.038 0.000 1.007 193 V CB 1.636 33.495 31.823 0.061 0.000 1.045 193 V HN 0.729 nan 8.190 nan 0.000 0.432 194 N N 1.311 120.003 118.700 -0.013 0.000 2.263 194 N HA 0.209 4.949 4.740 -0.000 0.000 0.239 194 N C 0.489 176.019 175.510 0.033 0.000 1.317 194 N CA 0.614 53.659 53.050 -0.008 0.000 0.909 194 N CB 1.261 39.712 38.487 -0.059 0.000 1.171 194 N HN 1.179 nan 8.380 nan 0.000 0.492 195 S N -0.669 115.058 115.700 0.046 0.000 2.573 195 S HA 0.076 4.546 4.470 -0.000 0.000 0.277 195 S C 0.259 174.922 174.600 0.106 0.000 1.346 195 S CA -0.798 57.453 58.200 0.086 0.000 1.034 195 S CB 0.362 63.613 63.200 0.086 0.000 0.879 195 S HN 0.269 nan 8.310 nan 0.000 0.528 196 V N 3.151 123.154 119.914 0.149 0.000 2.415 196 V HA 0.378 4.498 4.120 -0.000 0.000 0.267 196 V C 1.396 177.577 176.094 0.145 0.000 1.042 196 V CA 0.112 62.533 62.300 0.202 0.000 1.000 196 V CB -0.329 31.636 31.823 0.237 0.000 1.015 196 V HN 1.067 nan 8.190 nan 0.000 0.478 197 G N 4.048 112.946 108.800 0.164 0.000 2.491 197 G HA2 0.189 4.148 3.960 -0.000 0.000 0.242 197 G HA3 0.189 4.148 3.960 -0.000 0.000 0.242 197 G C 0.470 175.440 174.900 0.116 0.000 1.266 197 G CA -0.265 44.912 45.100 0.128 0.000 0.844 197 G HN 0.877 nan 8.290 nan 0.000 0.571 198 N N -0.385 118.391 118.700 0.126 0.000 2.738 198 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 198 N C 0.883 176.488 175.510 0.158 0.000 1.047 198 N CA 1.040 54.216 53.050 0.210 0.000 0.707 198 N CB -1.068 37.555 38.487 0.226 0.000 0.937 198 N HN 0.936 nan 8.380 nan 0.000 0.545 199 G N -0.252 108.556 108.800 0.013 0.000 2.616 199 G HA2 0.534 4.494 3.960 -0.000 0.000 0.268 199 G HA3 0.534 4.494 3.960 -0.000 0.000 0.268 199 G C -0.172 174.555 174.900 -0.289 0.000 1.213 199 G CA -0.381 44.640 45.100 -0.132 0.000 0.926 199 G HN 0.236 nan 8.290 nan 0.000 0.523 200 L N 0.379 121.369 121.223 -0.388 0.000 2.482 200 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 200 L C -0.745 175.915 176.870 -0.350 0.000 0.967 200 L CA -0.524 54.015 54.840 -0.501 0.000 0.851 200 L CB 2.095 43.674 42.059 -0.801 0.000 1.242 200 L HN 0.304 nan 8.230 nan 0.000 0.404 201 V N 6.306 126.051 119.914 -0.283 0.000 2.427 201 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 201 V C 0.054 176.018 176.094 -0.218 0.000 1.034 201 V CA -0.304 61.829 62.300 -0.278 0.000 0.893 201 V CB 1.635 33.273 31.823 -0.308 0.000 0.982 201 V HN 0.605 nan 8.190 nan 0.000 0.452 202 I N 3.233 123.676 120.570 -0.211 0.000 2.498 202 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 202 I C -0.713 175.326 176.117 -0.129 0.000 1.032 202 I CA -0.579 60.636 61.300 -0.142 0.000 1.073 202 I CB 2.186 40.112 38.000 -0.123 0.000 1.251 202 I HN 0.558 nan 8.210 nan 0.000 0.426 203 D N 4.165 124.521 120.400 -0.072 0.000 2.295 203 D HA 0.420 5.060 4.640 -0.000 0.000 0.248 203 D C 0.861 177.141 176.300 -0.033 0.000 1.154 203 D CA -0.113 53.863 54.000 -0.040 0.000 0.857 203 D CB 1.857 42.664 40.800 0.012 0.000 1.117 203 D HN 0.625 nan 8.370 nan 0.000 0.468 204 A N 4.239 127.038 122.820 -0.035 0.000 1.902 204 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 204 A C 1.944 179.520 177.584 -0.013 0.000 1.181 204 A CA 0.986 53.007 52.037 -0.027 0.000 0.623 204 A CB -0.482 18.501 19.000 -0.028 0.000 0.818 204 A HN 0.705 nan 8.150 nan 0.000 0.443 205 E N 0.738 120.935 120.200 -0.004 0.000 2.028 205 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 205 E C 2.248 178.849 176.600 0.002 0.000 0.988 205 E CA 1.843 58.244 56.400 0.001 0.000 0.799 205 E CB -0.245 29.460 29.700 0.009 0.000 0.755 205 E HN 0.644 nan 8.360 nan 0.000 0.447 206 S N -0.281 115.422 115.700 0.004 0.000 2.527 206 S HA 0.010 4.480 4.470 -0.000 0.000 0.222 206 S C 0.442 175.042 174.600 -0.000 0.000 0.985 206 S CA 0.635 58.838 58.200 0.005 0.000 0.921 206 S CB -0.134 63.073 63.200 0.012 0.000 0.772 206 S HN 0.343 nan 8.310 nan 0.000 0.529 207 E N 0.231 120.427 120.200 -0.007 0.000 2.637 207 E HA -0.139 4.211 4.350 -0.000 0.000 0.265 207 E C -0.808 175.785 176.600 -0.013 0.000 1.073 207 E CA 0.601 56.993 56.400 -0.013 0.000 0.778 207 E CB -2.063 27.632 29.700 -0.009 0.000 1.362 207 E HN 0.546 nan 8.360 nan 0.000 0.413 208 S N -0.283 115.410 115.700 -0.012 0.000 2.568 208 S HA 0.552 5.022 4.470 -0.000 0.000 0.293 208 S C 0.221 174.810 174.600 -0.018 0.000 1.089 208 S CA -0.506 57.690 58.200 -0.008 0.000 0.945 208 S CB 2.268 65.471 63.200 0.005 0.000 1.077 208 S HN 0.374 nan 8.310 nan 0.000 0.485 209 V N 1.122 121.024 119.914 -0.020 0.000 3.287 209 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 209 V C 1.179 177.274 176.094 0.001 0.000 1.103 209 V CA 0.186 62.466 62.300 -0.033 0.000 1.159 209 V CB 0.398 32.201 31.823 -0.034 0.000 1.036 209 V HN 0.911 nan 8.190 nan 0.000 0.487 210 V N 1.203 121.125 119.914 0.013 0.000 3.661 210 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 210 V C 0.693 176.821 176.094 0.057 0.000 1.315 210 V CA 0.797 63.137 62.300 0.066 0.000 1.072 210 V CB -0.902 31.025 31.823 0.173 0.000 0.830 210 V HN 0.912 nan 8.190 nan 0.000 0.443 211 I N -2.605 117.989 120.570 0.040 0.000 2.740 211 I HA 0.574 4.743 4.170 -0.000 0.000 0.303 211 I C 0.937 177.082 176.117 0.046 0.000 1.044 211 I CA -0.919 60.408 61.300 0.045 0.000 1.064 211 I CB 2.246 40.275 38.000 0.049 0.000 1.249 211 I HN -0.065 nan 8.210 nan 0.000 0.433 212 K N 2.478 122.907 120.400 0.049 0.000 2.098 212 K HA 0.274 4.594 4.320 -0.000 0.000 0.203 212 K C -1.552 175.081 176.600 0.056 0.000 1.051 212 K CA 0.258 56.574 56.287 0.048 0.000 0.957 212 K CB -0.792 31.732 32.500 0.040 0.000 0.738 212 K HN 0.544 nan 8.250 nan 0.000 0.447 213 P HA 0.023 nan 4.420 nan 0.000 0.269 213 P C -1.139 176.213 177.300 0.087 0.000 1.215 213 P CA 0.379 63.517 63.100 0.063 0.000 0.780 213 P CB 0.534 32.271 31.700 0.061 0.000 0.898 214 K N 1.414 121.858 120.400 0.074 0.000 3.077 214 K HA -0.275 4.045 4.320 -0.000 0.000 0.264 214 K C -0.096 176.607 176.600 0.173 0.000 1.008 214 K CA 0.644 56.982 56.287 0.084 0.000 0.740 214 K CB -1.755 30.797 32.500 0.086 0.000 1.273 214 K HN 0.531 nan 8.250 nan 0.000 0.477 215 Q N -2.704 117.182 119.800 0.143 0.000 2.461 215 Q HA -0.313 4.027 4.340 -0.000 0.000 0.264 215 Q C 0.843 176.994 176.000 0.252 0.000 1.085 215 Q CA 0.998 56.913 55.803 0.186 0.000 1.006 215 Q CB -1.646 27.202 28.738 0.184 0.000 1.437 215 Q HN 0.955 nan 8.270 nan 0.000 0.514 216 G N -1.621 107.286 108.800 0.178 0.000 2.194 216 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.236 216 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.236 216 G C -0.176 174.729 174.900 0.008 0.000 0.987 216 G CA -0.086 45.050 45.100 0.059 0.000 0.635 216 G HN 0.266 nan 8.290 nan 0.000 0.520 217 F N 1.765 121.712 119.950 -0.006 0.000 2.438 217 F HA 0.586 5.113 4.527 -0.000 0.000 0.356 217 F C 1.085 176.886 175.800 0.002 0.000 1.099 217 F CA 0.639 58.633 58.000 -0.010 0.000 1.185 217 F CB 1.599 40.592 39.000 -0.011 0.000 1.115 217 F HN 0.349 nan 8.300 nan 0.000 0.526 218 G N 1.236 110.103 108.800 0.111 0.000 2.684 218 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 218 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 218 G C -0.888 174.051 174.900 0.066 0.000 1.425 218 G CA -0.743 44.409 45.100 0.087 0.000 0.822 218 G HN 0.827 nan 8.290 nan 0.000 0.482 219 G N -0.702 108.143 108.800 0.075 0.000 2.403 219 G HA2 0.510 4.470 3.960 -0.000 0.000 0.259 219 G HA3 0.510 4.470 3.960 -0.000 0.000 0.259 219 G C -0.074 174.873 174.900 0.077 0.000 1.244 219 G CA -0.368 44.778 45.100 0.076 0.000 0.849 219 G HN 0.575 nan 8.290 nan 0.000 0.532 220 L N 1.719 122.988 121.223 0.076 0.000 2.307 220 L HA 0.712 5.052 4.340 -0.000 0.000 0.282 220 L C 0.889 177.857 176.870 0.164 0.000 1.051 220 L CA -0.534 54.362 54.840 0.093 0.000 0.804 220 L CB 1.685 43.753 42.059 0.016 0.000 1.197 220 L HN 0.658 nan 8.230 nan 0.000 0.431 221 G N 0.177 109.109 108.800 0.220 0.000 2.733 221 G HA2 0.731 4.691 3.960 -0.000 0.000 0.288 221 G HA3 0.731 4.691 3.960 -0.000 0.000 0.288 221 G C -0.342 174.740 174.900 0.303 0.000 1.373 221 G CA -0.190 45.048 45.100 0.230 0.000 0.895 221 G HN 0.962 nan 8.290 nan 0.000 0.479 222 G N -0.348 108.613 108.800 0.268 0.000 2.484 222 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.225 222 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.225 222 G C 0.996 176.126 174.900 0.384 0.000 1.250 222 G CA 0.411 45.738 45.100 0.378 0.000 0.926 222 G HN 0.805 nan 8.290 nan 0.000 0.581 223 K N -0.477 120.076 120.400 0.254 0.000 2.147 223 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 223 K C 2.156 178.777 176.600 0.035 0.000 1.049 223 K CA 1.972 58.269 56.287 0.017 0.000 0.936 223 K CB -0.196 32.138 32.500 -0.278 0.000 0.722 223 K HN 0.479 nan 8.250 nan 0.000 0.446 224 Y N 1.189 121.559 120.300 0.117 0.000 2.241 224 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 224 Y C 2.092 178.064 175.900 0.121 0.000 1.166 224 Y CA 1.221 59.379 58.100 0.096 0.000 1.203 224 Y CB -0.462 38.051 38.460 0.088 0.000 0.977 224 Y HN 0.177 nan 8.280 nan 0.000 0.529 225 I N -3.627 117.126 120.570 0.305 0.000 4.082 225 I HA 0.150 4.320 4.170 -0.000 0.000 0.337 225 I C 1.629 177.876 176.117 0.217 0.000 1.352 225 I CA 0.120 61.577 61.300 0.260 0.000 1.097 225 I CB -0.040 38.112 38.000 0.254 0.000 1.048 225 I HN 0.020 nan 8.210 nan 0.000 0.393 226 L N 2.983 124.325 121.223 0.199 0.000 1.989 226 L HA 0.050 4.390 4.340 -0.000 0.000 0.211 226 L C -0.560 176.373 176.870 0.105 0.000 1.071 226 L CA 2.554 57.495 54.840 0.169 0.000 0.749 226 L CB -1.587 40.569 42.059 0.162 0.000 0.890 226 L HN 0.151 nan 8.230 nan 0.000 0.431 227 P HA -0.098 nan 4.420 nan 0.000 0.218 227 P C 1.581 178.944 177.300 0.105 0.000 1.149 227 P CA 1.699 64.850 63.100 0.085 0.000 0.817 227 P CB -0.159 31.600 31.700 0.099 0.000 0.785 228 T N -0.539 114.107 114.554 0.153 0.000 2.708 228 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 228 T C 1.901 176.671 174.700 0.117 0.000 1.037 228 T CA 1.696 63.893 62.100 0.162 0.000 1.146 228 T CB -0.940 68.073 68.868 0.241 0.000 0.865 228 T HN 0.045 nan 8.240 nan 0.000 0.435 229 A N 1.289 124.184 122.820 0.125 0.000 1.877 229 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 229 A C 2.319 179.921 177.584 0.030 0.000 1.186 229 A CA 1.237 53.353 52.037 0.132 0.000 0.620 229 A CB -0.897 18.243 19.000 0.234 0.000 0.822 229 A HN 0.473 nan 8.150 nan 0.000 0.443 230 L N -0.776 120.390 121.223 -0.095 0.000 2.042 230 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 230 L C 3.118 179.947 176.870 -0.069 0.000 1.076 230 L CA 1.114 55.843 54.840 -0.185 0.000 0.749 230 L CB -0.644 41.307 42.059 -0.180 0.000 0.893 230 L HN 0.454 nan 8.230 nan 0.000 0.432 231 A N 0.132 122.950 122.820 -0.002 0.000 1.908 231 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 231 A C 2.115 179.657 177.584 -0.069 0.000 1.181 231 A CA 1.954 53.994 52.037 0.005 0.000 0.627 231 A CB -0.644 18.430 19.000 0.124 0.000 0.818 231 A HN 0.481 nan 8.150 nan 0.000 0.445 232 N N -0.037 118.696 118.700 0.054 0.000 2.142 232 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 232 N C 1.813 177.432 175.510 0.182 0.000 1.023 232 N CA 1.572 54.712 53.050 0.150 0.000 0.852 232 N CB -0.270 38.392 38.487 0.292 0.000 0.998 232 N HN 0.268 nan 8.380 nan 0.000 0.424 233 V N 2.013 121.999 119.914 0.120 0.000 2.252 233 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 233 V C 2.136 178.289 176.094 0.099 0.000 1.056 233 V CA 1.805 64.181 62.300 0.127 0.000 1.022 233 V CB -0.702 31.174 31.823 0.089 0.000 0.641 233 V HN 0.346 nan 8.190 nan 0.000 0.445 234 N N 0.001 118.697 118.700 -0.006 0.000 2.188 234 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 234 N C 1.713 177.187 175.510 -0.061 0.000 1.018 234 N CA 1.433 54.474 53.050 -0.016 0.000 0.858 234 N CB -0.309 38.139 38.487 -0.065 0.000 0.989 234 N HN 0.424 nan 8.380 nan 0.000 0.426 235 A N -0.500 122.157 122.820 -0.272 0.000 1.902 235 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 235 A C 1.911 179.226 177.584 -0.449 0.000 1.181 235 A CA 1.163 52.849 52.037 -0.585 0.000 0.623 235 A CB -1.000 17.071 19.000 -1.549 0.000 0.818 235 A HN 0.378 nan 8.150 nan 0.000 0.443 236 F N -2.384 117.466 119.950 -0.166 0.000 2.293 236 F HA -0.031 4.496 4.527 -0.000 0.000 0.297 236 F C 2.146 177.945 175.800 -0.003 0.000 1.089 236 F CA 1.211 59.179 58.000 -0.054 0.000 1.377 236 F CB -0.596 38.406 39.000 0.003 0.000 1.051 236 F HN 0.392 nan 8.300 nan 0.000 0.511 237 Y N 1.284 121.625 120.300 0.068 0.000 2.165 237 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 237 Y C 2.437 178.323 175.900 -0.023 0.000 1.155 237 Y CA 1.617 59.729 58.100 0.021 0.000 1.164 237 Y CB -0.320 38.139 38.460 -0.001 0.000 0.978 237 Y HN -0.118 nan 8.280 nan 0.000 0.513 238 R N -0.436 120.056 120.500 -0.013 0.000 2.092 238 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 238 R C 2.234 178.444 176.300 -0.149 0.000 1.119 238 R CA 1.615 57.653 56.100 -0.103 0.000 0.970 238 R CB -0.189 30.076 30.300 -0.059 0.000 0.864 238 R HN 0.310 nan 8.270 nan 0.000 0.440 239 R N -0.883 119.528 120.500 -0.149 0.000 2.254 239 R HA 0.129 4.469 4.340 -0.000 0.000 0.195 239 R C 0.294 176.538 176.300 -0.094 0.000 0.957 239 R CA 0.264 56.278 56.100 -0.143 0.000 1.024 239 R CB 0.583 30.753 30.300 -0.218 0.000 0.952 239 R HN 0.092 nan 8.270 nan 0.000 0.484 240 C N 1.906 121.164 119.300 -0.070 0.000 3.075 240 C HA 0.284 4.744 4.460 -0.000 0.000 0.262 240 C C -1.460 173.466 174.990 -0.108 0.000 1.371 240 C CA -1.338 57.656 59.018 -0.039 0.000 1.594 240 C CB 0.804 28.578 27.740 0.056 0.000 1.849 240 C HN 0.263 nan 8.230 nan 0.000 0.475 241 P HA -0.079 nan 4.420 nan 0.000 0.225 241 P C 0.485 177.708 177.300 -0.128 0.000 1.148 241 P CA 1.536 64.516 63.100 -0.201 0.000 0.779 241 P CB 0.300 31.900 31.700 -0.166 0.000 0.780 242 D N -0.448 119.906 120.400 -0.077 0.000 2.342 242 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 242 D C 0.559 176.846 176.300 -0.021 0.000 1.101 242 D CA 0.381 54.356 54.000 -0.043 0.000 0.837 242 D CB 0.472 41.252 40.800 -0.033 0.000 0.938 242 D HN 0.314 nan 8.370 nan 0.000 0.508 243 K N 0.070 120.457 120.400 -0.021 0.000 2.350 243 K HA 0.537 4.857 4.320 -0.000 0.000 0.241 243 K C -0.232 176.391 176.600 0.039 0.000 0.994 243 K CA -0.835 55.455 56.287 0.005 0.000 0.839 243 K CB 2.426 34.921 32.500 -0.009 0.000 1.244 243 K HN -0.180 nan 8.250 nan 0.000 0.443 244 L N 1.347 122.615 121.223 0.075 0.000 2.375 244 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 244 L C -0.435 176.506 176.870 0.118 0.000 1.107 244 L CA -1.060 53.860 54.840 0.134 0.000 0.806 244 L CB 1.252 43.423 42.059 0.187 0.000 1.146 244 L HN 0.213 nan 8.230 nan 0.000 0.447 245 V N 2.498 122.541 119.914 0.215 0.000 2.495 245 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 245 V C -0.303 176.010 176.094 0.365 0.000 1.031 245 V CA -0.390 62.035 62.300 0.210 0.000 0.871 245 V CB 1.607 33.577 31.823 0.245 0.000 0.988 245 V HN 0.433 nan 8.190 nan 0.000 0.432 246 F N 2.207 122.172 119.950 0.024 0.000 2.420 246 F HA 0.648 5.175 4.527 -0.000 0.000 0.342 246 F C 1.005 176.781 175.800 -0.039 0.000 1.113 246 F CA -0.892 57.064 58.000 -0.072 0.000 1.059 246 F CB 1.994 40.911 39.000 -0.140 0.000 1.128 246 F HN 0.609 nan 8.300 nan 0.000 0.475 247 G N 1.589 110.446 108.800 0.094 0.000 2.356 247 G HA2 0.442 4.402 3.960 -0.000 0.000 0.298 247 G HA3 0.442 4.402 3.960 -0.000 0.000 0.298 247 G C -1.699 173.105 174.900 -0.159 0.000 1.145 247 G CA -0.326 44.816 45.100 0.070 0.000 0.850 247 G HN 0.800 nan 8.290 nan 0.000 0.487 248 C N 1.260 120.527 119.300 -0.055 0.000 2.701 248 C HA 0.919 5.379 4.460 -0.000 0.000 0.336 248 C C 0.013 175.045 174.990 0.069 0.000 1.123 248 C CA 0.664 59.638 59.018 -0.073 0.000 1.326 248 C CB 0.460 28.197 27.740 -0.006 0.000 1.833 248 C HN 1.920 nan 8.230 nan 0.000 0.473 249 G N 3.417 112.254 108.800 0.061 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 0.498 175.562 174.900 0.272 0.000 1.388 249 G CA 0.501 45.711 45.100 0.184 0.000 1.087 249 G HN 2.503 nan 8.290 nan 0.000 0.596 250 G N -0.636 108.292 108.800 0.213 0.000 2.143 250 G HA2 0.012 3.972 3.960 -0.000 0.000 0.248 250 G HA3 0.012 3.972 3.960 -0.000 0.000 0.248 250 G C 0.507 175.598 174.900 0.319 0.000 0.991 250 G CA 0.630 45.912 45.100 0.303 0.000 0.689 250 G HN 1.821 nan 8.290 nan 0.000 0.522 251 V N 0.467 120.461 119.914 0.133 0.000 2.408 251 V HA 0.468 4.588 4.120 -0.000 0.000 0.267 251 V C 0.847 176.920 176.094 -0.035 0.000 1.047 251 V CA 0.144 62.513 62.300 0.116 0.000 0.937 251 V CB 0.660 32.508 31.823 0.042 0.000 0.999 251 V HN 0.325 nan 8.190 nan 0.000 0.472 252 Y N 2.184 122.503 120.300 0.031 0.000 2.432 252 Y HA 0.261 4.810 4.550 -0.000 0.000 0.252 252 Y C 1.218 177.099 175.900 -0.032 0.000 1.097 252 Y CA 0.166 58.255 58.100 -0.017 0.000 1.250 252 Y CB 0.919 39.373 38.460 -0.010 0.000 1.245 252 Y HN 0.705 nan 8.280 nan 0.000 0.522 253 S N -1.861 113.933 115.700 0.155 0.000 2.638 253 S HA 0.543 5.013 4.470 -0.000 0.000 0.274 253 S C 1.047 175.720 174.600 0.122 0.000 1.157 253 S CA -0.296 57.961 58.200 0.095 0.000 0.826 253 S CB 1.156 64.415 63.200 0.099 0.000 1.139 253 S HN 0.155 nan 8.310 nan 0.000 0.474 254 G N 0.311 109.171 108.800 0.100 0.000 2.450 254 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 254 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 254 G C 1.006 176.043 174.900 0.228 0.000 1.130 254 G CA 1.115 46.326 45.100 0.185 0.000 0.760 254 G HN 0.890 nan 8.290 nan 0.000 0.557 255 E N 0.383 120.679 120.200 0.159 0.000 2.077 255 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 255 E C 1.846 178.609 176.600 0.272 0.000 0.989 255 E CA 1.217 57.725 56.400 0.181 0.000 0.800 255 E CB 0.011 29.768 29.700 0.096 0.000 0.746 255 E HN 0.303 nan 8.360 nan 0.000 0.452 256 D N 0.290 120.835 120.400 0.241 0.000 2.117 256 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 256 D C 1.825 178.333 176.300 0.347 0.000 0.987 256 D CA 1.296 55.460 54.000 0.274 0.000 0.829 256 D CB -0.357 40.608 40.800 0.274 0.000 0.961 256 D HN 0.297 nan 8.370 nan 0.000 0.460 257 A N 0.623 123.654 122.820 0.352 0.000 1.902 257 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 257 A C 2.094 179.879 177.584 0.334 0.000 1.181 257 A CA 0.989 53.240 52.037 0.357 0.000 0.623 257 A CB -1.019 18.283 19.000 0.504 0.000 0.818 257 A HN 0.232 nan 8.150 nan 0.000 0.443 258 F N 0.800 120.877 119.950 0.212 0.000 2.126 258 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 258 F C 1.905 177.809 175.800 0.173 0.000 1.096 258 F CA 1.788 59.903 58.000 0.191 0.000 1.255 258 F CB -0.300 38.744 39.000 0.073 0.000 0.997 258 F HN 0.153 nan 8.300 nan 0.000 0.479 259 L N -0.741 120.569 121.223 0.144 0.000 2.046 259 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 259 L C 2.689 179.514 176.870 -0.076 0.000 1.077 259 L CA 1.524 56.356 54.840 -0.013 0.000 0.747 259 L CB -1.188 40.908 42.059 0.061 0.000 0.896 259 L HN 0.234 nan 8.230 nan 0.000 0.432 260 H N 0.029 119.093 119.070 -0.010 0.000 2.352 260 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 260 H C 2.413 177.666 175.328 -0.126 0.000 1.097 260 H CA 1.988 58.011 56.048 -0.042 0.000 1.311 260 H CB 0.039 29.798 29.762 -0.005 0.000 1.377 260 H HN 0.342 nan 8.280 nan 0.000 0.504 261 I N 0.500 121.062 120.570 -0.013 0.000 2.252 261 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 261 I C 2.606 178.561 176.117 -0.270 0.000 1.102 261 I CA 0.653 61.852 61.300 -0.168 0.000 1.385 261 I CB -0.268 37.642 38.000 -0.151 0.000 1.064 261 I HN 0.122 nan 8.210 nan 0.000 0.414 262 L N 0.665 121.738 121.223 -0.251 0.000 2.081 262 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 262 L C 2.716 179.421 176.870 -0.274 0.000 1.080 262 L CA 1.481 56.161 54.840 -0.267 0.000 0.754 262 L CB -0.591 41.264 42.059 -0.340 0.000 0.893 262 L HN 0.290 nan 8.230 nan 0.000 0.433 263 A N -1.172 121.496 122.820 -0.254 0.000 2.119 263 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 263 A C 1.760 179.097 177.584 -0.412 0.000 1.153 263 A CA 1.335 53.223 52.037 -0.247 0.000 0.692 263 A CB -0.239 18.649 19.000 -0.187 0.000 0.799 263 A HN 0.565 nan 8.150 nan 0.000 0.458 264 G N -2.957 105.514 108.800 -0.547 0.000 2.370 264 G HA2 0.272 4.232 3.960 -0.000 0.000 0.174 264 G HA3 0.272 4.232 3.960 -0.000 0.000 0.174 264 G C 0.303 174.981 174.900 -0.370 0.000 1.002 264 G CA -0.009 44.509 45.100 -0.969 0.000 0.730 264 G HN 1.311 nan 8.290 nan 0.000 0.497 265 A N 0.686 123.397 122.820 -0.181 0.000 2.477 265 A HA 0.727 5.047 4.320 -0.000 0.000 0.246 265 A C 1.381 178.887 177.584 -0.129 0.000 1.078 265 A CA 1.291 53.294 52.037 -0.056 0.000 0.770 265 A CB 0.638 19.638 19.000 0.001 0.000 1.011 265 A HN 0.681 nan 8.150 nan 0.000 0.494 266 S N 1.482 117.146 115.700 -0.061 0.000 2.355 266 S HA 0.144 4.614 4.470 -0.000 0.000 0.216 266 S C 0.849 175.198 174.600 -0.419 0.000 1.037 266 S CA 0.562 58.664 58.200 -0.162 0.000 0.955 266 S CB -0.138 63.073 63.200 0.018 0.000 0.877 266 S HN 0.731 nan 8.310 nan 0.000 0.488 267 M N 1.704 120.894 119.600 -0.683 0.000 2.478 267 M HA 0.496 4.976 4.480 -0.000 0.000 0.327 267 M C -0.941 175.016 176.300 -0.572 0.000 1.187 267 M CA -0.449 54.308 55.300 -0.905 0.000 1.022 267 M CB 1.433 33.029 32.600 -1.674 0.000 1.629 267 M HN -0.111 nan 8.290 nan 0.000 0.461 268 V N 2.519 122.138 119.914 -0.493 0.000 2.444 268 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 268 V C -0.348 175.650 176.094 -0.161 0.000 1.022 268 V CA -0.807 61.301 62.300 -0.321 0.000 0.850 268 V CB 1.760 33.400 31.823 -0.305 0.000 0.992 268 V HN 0.784 nan 8.190 nan 0.000 0.426 269 Q N 2.961 122.673 119.800 -0.148 0.000 2.226 269 Q HA 0.770 5.110 4.340 -0.000 0.000 0.256 269 Q C -1.217 174.775 176.000 -0.013 0.000 0.962 269 Q CA -0.822 54.952 55.803 -0.049 0.000 0.887 269 Q CB 2.872 31.567 28.738 -0.072 0.000 1.282 269 Q HN 0.551 nan 8.270 nan 0.000 0.449 270 V N 1.260 121.201 119.914 0.045 0.000 2.443 270 V HA 0.451 4.571 4.120 -0.000 0.000 0.293 270 V C 0.289 176.351 176.094 -0.053 0.000 1.021 270 V CA -0.349 61.930 62.300 -0.035 0.000 0.848 270 V CB 1.137 32.901 31.823 -0.098 0.000 0.998 270 V HN 1.039 nan 8.190 nan 0.000 0.424 271 G N 2.487 111.237 108.800 -0.083 0.000 2.529 271 G HA2 0.078 4.038 3.960 -0.000 0.000 0.220 271 G HA3 0.078 4.038 3.960 -0.000 0.000 0.220 271 G C 1.237 176.084 174.900 -0.088 0.000 1.976 271 G CA 1.037 46.104 45.100 -0.057 0.000 0.789 271 G HN 0.510 nan 8.290 nan 0.000 0.695 272 T N 2.159 116.676 114.554 -0.062 0.000 2.653 272 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 272 T C 2.670 177.270 174.700 -0.166 0.000 1.035 272 T CA 2.298 64.381 62.100 -0.028 0.000 1.154 272 T CB -0.574 68.322 68.868 0.046 0.000 0.862 272 T HN 0.425 nan 8.240 nan 0.000 0.441 273 A N 0.832 123.392 122.820 -0.434 0.000 1.933 273 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 273 A C 2.249 179.665 177.584 -0.280 0.000 1.175 273 A CA 1.377 53.115 52.037 -0.499 0.000 0.628 273 A CB -0.676 17.852 19.000 -0.787 0.000 0.814 273 A HN 0.433 nan 8.150 nan 0.000 0.444 274 L N -0.564 120.498 121.223 -0.269 0.000 2.072 274 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 274 L C 2.401 179.184 176.870 -0.145 0.000 1.079 274 L CA 2.638 57.335 54.840 -0.239 0.000 0.752 274 L CB -0.734 41.195 42.059 -0.217 0.000 0.906 274 L HN 0.438 nan 8.230 nan 0.000 0.436 275 Q N -0.249 119.480 119.800 -0.119 0.000 2.135 275 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 275 Q C 1.992 177.953 176.000 -0.065 0.000 0.981 275 Q CA 1.986 57.721 55.803 -0.115 0.000 0.856 275 Q CB -0.129 28.511 28.738 -0.163 0.000 0.902 275 Q HN 0.561 nan 8.270 nan 0.000 0.425 276 E N -0.245 119.936 120.200 -0.032 0.000 2.122 276 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 276 E C 1.527 178.113 176.600 -0.024 0.000 0.977 276 E CA 1.050 57.453 56.400 0.005 0.000 0.820 276 E CB -0.001 29.730 29.700 0.052 0.000 0.770 276 E HN 0.626 nan 8.360 nan 0.000 0.462 277 E N 0.046 120.209 120.200 -0.062 0.000 2.307 277 E HA 0.141 4.491 4.350 -0.000 0.000 0.195 277 E C 0.475 177.029 176.600 -0.077 0.000 0.975 277 E CA 0.623 56.982 56.400 -0.068 0.000 0.878 277 E CB 0.435 30.078 29.700 -0.095 0.000 0.845 277 E HN 0.173 nan 8.360 nan 0.000 0.488 278 G N 0.882 109.627 108.800 -0.092 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 -2.060 172.787 174.900 -0.089 0.000 1.349 278 G CA -0.261 44.798 45.100 -0.068 0.000 0.847 278 G HN 0.081 nan 8.290 nan 0.000 0.548 279 P HA 0.013 nan 4.420 nan 0.000 0.230 279 P C 1.840 179.186 177.300 0.076 0.000 1.158 279 P CA 1.613 64.769 63.100 0.093 0.000 0.769 279 P CB -0.270 31.532 31.700 0.170 0.000 0.807 280 G N 0.890 109.690 108.800 -0.001 0.000 2.479 280 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 280 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 280 G C 1.482 176.332 174.900 -0.083 0.000 1.115 280 G CA 0.125 45.217 45.100 -0.014 0.000 0.757 280 G HN 0.304 nan 8.290 nan 0.000 0.560 281 I N -0.492 119.951 120.570 -0.212 0.000 2.315 281 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 281 I C 2.196 178.075 176.117 -0.396 0.000 1.125 281 I CA 1.107 62.200 61.300 -0.345 0.000 1.392 281 I CB -0.045 37.661 38.000 -0.489 0.000 1.065 281 I HN 0.175 nan 8.210 nan 0.000 0.424 282 F N 0.841 120.699 119.950 -0.152 0.000 2.186 282 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 282 F C 2.823 178.515 175.800 -0.179 0.000 1.090 282 F CA 1.791 59.668 58.000 -0.205 0.000 1.307 282 F CB -1.373 37.569 39.000 -0.096 0.000 1.019 282 F HN 0.214 nan 8.300 nan 0.000 0.489 283 T N -1.577 113.011 114.554 0.057 0.000 2.821 283 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 283 T C 2.117 176.801 174.700 -0.028 0.000 1.046 283 T CA 1.190 63.306 62.100 0.027 0.000 1.139 283 T CB -0.480 68.407 68.868 0.032 0.000 0.871 283 T HN 0.249 nan 8.240 nan 0.000 0.454 284 R N 0.797 121.253 120.500 -0.073 0.000 2.066 284 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 284 R C 2.541 178.769 176.300 -0.121 0.000 1.131 284 R CA 1.168 57.218 56.100 -0.083 0.000 0.955 284 R CB -0.534 29.711 30.300 -0.092 0.000 0.851 284 R HN 0.434 nan 8.270 nan 0.000 0.432 285 L N 0.457 121.525 121.223 -0.257 0.000 2.046 285 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 285 L C 2.335 179.066 176.870 -0.232 0.000 1.077 285 L CA 1.681 56.279 54.840 -0.404 0.000 0.747 285 L CB -0.435 41.026 42.059 -0.995 0.000 0.896 285 L HN 0.292 nan 8.230 nan 0.000 0.432 286 E N 0.022 120.133 120.200 -0.148 0.000 2.051 286 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 286 E C 1.856 178.529 176.600 0.121 0.000 0.991 286 E CA 1.436 57.924 56.400 0.147 0.000 0.799 286 E CB -0.060 29.735 29.700 0.158 0.000 0.748 286 E HN 0.410 nan 8.360 nan 0.000 0.449 287 D N 0.645 121.076 120.400 0.052 0.000 2.104 287 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 287 D C 1.770 178.098 176.300 0.046 0.000 0.994 287 D CA 1.121 55.148 54.000 0.045 0.000 0.830 287 D CB -0.178 40.633 40.800 0.019 0.000 0.959 287 D HN 0.251 nan 8.370 nan 0.000 0.452 288 E N -0.182 120.039 120.200 0.034 0.000 2.072 288 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 288 E C 2.055 178.696 176.600 0.068 0.000 0.985 288 E CA 0.255 56.676 56.400 0.034 0.000 0.801 288 E CB -0.050 29.662 29.700 0.021 0.000 0.750 288 E HN 0.100 nan 8.360 nan 0.000 0.452 289 L N 0.951 122.264 121.223 0.149 0.000 2.056 289 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 289 L C 2.019 178.981 176.870 0.152 0.000 1.078 289 L CA 1.492 56.460 54.840 0.213 0.000 0.749 289 L CB -0.315 41.980 42.059 0.392 0.000 0.901 289 L HN 0.108 nan 8.230 nan 0.000 0.433 290 L N -0.670 120.640 121.223 0.144 0.000 2.083 290 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 290 L C 2.549 179.453 176.870 0.057 0.000 1.083 290 L CA 1.336 56.244 54.840 0.113 0.000 0.752 290 L CB -0.444 41.678 42.059 0.106 0.000 0.899 290 L HN 0.331 nan 8.230 nan 0.000 0.433 291 E N 0.692 120.910 120.200 0.029 0.000 2.047 291 E HA -0.193 4.156 4.350 -0.000 0.000 0.191 291 E C 2.084 178.650 176.600 -0.056 0.000 0.987 291 E CA 1.302 57.696 56.400 -0.009 0.000 0.799 291 E CB -0.119 29.573 29.700 -0.014 0.000 0.752 291 E HN 0.389 nan 8.360 nan 0.000 0.449 292 I N -0.125 120.387 120.570 -0.097 0.000 2.226 292 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 292 I C 2.432 178.410 176.117 -0.232 0.000 1.100 292 I CA 1.113 62.270 61.300 -0.238 0.000 1.374 292 I CB -0.266 37.490 38.000 -0.406 0.000 1.057 292 I HN 0.206 nan 8.210 nan 0.000 0.413 293 M N 0.244 119.787 119.600 -0.096 0.000 2.086 293 M HA -0.212 4.267 4.480 -0.000 0.000 0.261 293 M C 2.566 178.876 176.300 0.017 0.000 1.067 293 M CA 2.114 57.437 55.300 0.038 0.000 1.116 293 M CB -0.499 32.211 32.600 0.184 0.000 1.348 293 M HN 0.334 nan 8.290 nan 0.000 0.407 294 A N 0.093 122.915 122.820 0.003 0.000 1.902 294 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 294 A C 2.167 179.717 177.584 -0.056 0.000 1.181 294 A CA 1.837 53.869 52.037 -0.009 0.000 0.623 294 A CB -0.778 18.223 19.000 0.001 0.000 0.818 294 A HN 0.468 nan 8.150 nan 0.000 0.443 295 R N -0.169 120.280 120.500 -0.085 0.000 2.096 295 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 295 R C 1.617 177.830 176.300 -0.145 0.000 1.127 295 R CA 1.801 57.837 56.100 -0.106 0.000 0.968 295 R CB -0.158 30.070 30.300 -0.119 0.000 0.861 295 R HN 0.497 nan 8.270 nan 0.000 0.440 296 K N -1.381 118.898 120.400 -0.202 0.000 2.426 296 K HA 0.111 4.431 4.320 -0.000 0.000 0.193 296 K C 0.688 177.049 176.600 -0.399 0.000 1.028 296 K CA 0.556 56.651 56.287 -0.319 0.000 1.047 296 K CB 0.713 32.967 32.500 -0.410 0.000 0.821 296 K HN 0.430 nan 8.250 nan 0.000 0.513 297 G N 1.135 109.796 108.800 -0.232 0.000 2.147 297 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 297 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 297 G C -0.574 174.262 174.900 -0.106 0.000 1.005 297 G CA -0.205 44.801 45.100 -0.157 0.000 0.713 297 G HN 0.166 nan 8.290 nan 0.000 0.515 298 Y N -0.089 120.240 120.300 0.047 0.000 2.316 298 Y HA 0.552 5.102 4.550 -0.000 0.000 0.331 298 Y C 1.761 177.739 175.900 0.130 0.000 1.083 298 Y CA -0.818 57.357 58.100 0.125 0.000 1.206 298 Y CB 0.936 39.508 38.460 0.188 0.000 1.195 298 Y HN 0.118 nan 8.280 nan 0.000 0.497 299 R N 0.342 121.028 120.500 0.310 0.000 2.254 299 R HA 0.113 4.452 4.340 -0.000 0.000 0.193 299 R C 0.082 176.494 176.300 0.186 0.000 0.929 299 R CA 0.741 56.960 56.100 0.199 0.000 1.038 299 R CB 0.439 30.822 30.300 0.139 0.000 1.009 299 R HN 0.726 nan 8.270 nan 0.000 0.512 300 T N -3.497 111.182 114.554 0.208 0.000 2.896 300 T HA 0.336 4.686 4.350 -0.000 0.000 0.297 300 T C 0.887 175.625 174.700 0.064 0.000 1.108 300 T CA -0.844 61.325 62.100 0.115 0.000 1.004 300 T CB 1.759 70.661 68.868 0.056 0.000 1.159 300 T HN -0.122 nan 8.240 nan 0.000 0.499 301 L N 0.470 121.638 121.223 -0.092 0.000 2.093 301 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 301 L C 2.866 179.364 176.870 -0.619 0.000 1.085 301 L CA 1.276 55.840 54.840 -0.460 0.000 0.755 301 L CB -0.532 41.313 42.059 -0.357 0.000 0.904 301 L HN 0.804 nan 8.230 nan 0.000 0.435 302 E N 0.275 120.299 120.200 -0.293 0.000 2.209 302 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 302 E C 1.957 178.441 176.600 -0.193 0.000 0.993 302 E CA 0.944 57.213 56.400 -0.218 0.000 0.819 302 E CB 0.000 29.645 29.700 -0.092 0.000 0.745 302 E HN 0.529 nan 8.360 nan 0.000 0.477 303 E N -0.436 119.682 120.200 -0.137 0.000 2.204 303 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 303 E C 1.356 177.893 176.600 -0.105 0.000 0.990 303 E CA 1.246 57.636 56.400 -0.017 0.000 0.821 303 E CB 0.005 29.818 29.700 0.188 0.000 0.750 303 E HN 0.398 nan 8.360 nan 0.000 0.477 304 F N -1.499 118.198 119.950 -0.422 0.000 2.798 304 F HA 0.342 4.869 4.527 -0.000 0.000 0.328 304 F C 0.518 176.115 175.800 -0.338 0.000 1.098 304 F CA -0.812 56.904 58.000 -0.474 0.000 1.172 304 F CB -0.050 38.427 39.000 -0.873 0.000 1.072 304 F HN -0.343 nan 8.300 nan 0.000 0.555 305 R N 1.899 122.005 120.500 -0.656 0.000 2.484 305 R HA 0.345 4.685 4.340 -0.000 0.000 0.293 305 R C 1.331 177.416 176.300 -0.358 0.000 1.023 305 R CA 1.330 57.114 56.100 -0.528 0.000 1.037 305 R CB -0.031 30.001 30.300 -0.447 0.000 0.951 305 R HN 0.735 nan 8.270 nan 0.000 0.418 306 G N 4.116 112.621 108.800 -0.491 0.000 2.168 306 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 306 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 306 G C 0.542 175.338 174.900 -0.173 0.000 0.977 306 G CA 0.211 44.964 45.100 -0.579 0.000 0.659 306 G HN 0.603 nan 8.290 nan 0.000 0.533 307 R N -0.017 120.409 120.500 -0.123 0.000 2.426 307 R HA 0.282 4.622 4.340 -0.000 0.000 0.263 307 R C 1.140 177.434 176.300 -0.010 0.000 0.961 307 R CA 0.037 56.124 56.100 -0.021 0.000 1.086 307 R CB -0.413 29.900 30.300 0.022 0.000 1.186 307 R HN 0.567 nan 8.270 nan 0.000 0.537 308 V N 2.402 122.283 119.914 -0.055 0.000 2.644 308 V HA -0.118 4.002 4.120 -0.000 0.000 0.305 308 V C 0.211 176.307 176.094 0.005 0.000 1.053 308 V CA 0.405 62.685 62.300 -0.034 0.000 1.186 308 V CB 0.193 31.978 31.823 -0.063 0.000 0.895 308 V HN 0.242 nan 8.190 nan 0.000 0.490 309 K N 5.167 125.580 120.400 0.022 0.000 2.174 309 K HA 0.465 4.785 4.320 -0.000 0.000 0.275 309 K C 0.204 176.818 176.600 0.023 0.000 1.015 309 K CA -0.211 56.095 56.287 0.031 0.000 0.933 309 K CB 1.207 33.732 32.500 0.042 0.000 1.025 309 K HN 0.874 nan 8.250 nan 0.000 0.463 310 T N -0.698 113.869 114.554 0.023 0.000 2.936 310 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 310 T C 0.546 175.259 174.700 0.021 0.000 1.003 310 T CA -0.895 61.217 62.100 0.020 0.000 1.005 310 T CB 0.783 69.661 68.868 0.017 0.000 1.097 310 T HN 0.344 nan 8.240 nan 0.000 0.532 311 I N 0.000 120.582 120.570 0.020 0.000 2.984 311 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 311 I CA 0.000 61.311 61.300 0.019 0.000 1.566 311 I CB 0.000 38.011 38.000 0.019 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494