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 2e6d_1_B 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 0.000 176.354 176.300 0.091 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 2.814 122.175 119.300 0.101 0.000 3.170 1 C HA 0.600 5.061 4.460 0.000 0.000 0.319 1 C C -0.058 174.986 174.990 0.089 0.000 1.260 1 C CA -0.825 58.246 59.018 0.089 0.000 1.374 1 C CB 1.175 28.956 27.740 0.069 0.000 1.739 1 C HN 1.013 nan 8.230 nan 0.000 0.479 2 L N 1.189 122.462 121.223 0.083 0.000 2.667 2 L HA 0.270 4.610 4.340 0.000 0.000 0.232 2 L C 1.278 178.162 176.870 0.024 0.000 1.138 2 L CA 0.056 54.931 54.840 0.059 0.000 0.921 2 L CB -0.519 41.593 42.059 0.089 0.000 1.180 2 L HN 0.786 nan 8.230 nan 0.000 0.487 3 K N 1.757 122.183 120.400 0.043 0.000 2.436 3 K HA 0.276 4.596 4.320 0.000 0.000 0.275 3 K C -1.007 175.616 176.600 0.038 0.000 0.999 3 K CA 0.080 56.398 56.287 0.053 0.000 0.980 3 K CB 0.542 33.075 32.500 0.056 0.000 0.919 3 K HN -0.049 nan 8.250 nan 0.000 0.484 4 L N 2.760 124.033 121.223 0.083 0.000 2.393 4 L HA 0.413 4.753 4.340 0.000 0.000 0.260 4 L C -0.585 176.406 176.870 0.203 0.000 1.002 4 L CA -0.832 54.056 54.840 0.081 0.000 0.818 4 L CB 1.741 43.788 42.059 -0.020 0.000 1.369 4 L HN 0.559 nan 8.230 nan 0.000 0.412 5 N N 2.112 120.912 118.700 0.167 0.000 2.540 5 N HA 0.719 5.459 4.740 0.000 0.000 0.275 5 N C -1.877 173.758 175.510 0.207 0.000 1.053 5 N CA -0.279 52.890 53.050 0.199 0.000 0.876 5 N CB 1.347 39.899 38.487 0.108 0.000 1.284 5 N HN 0.624 nan 8.380 nan 0.000 0.518 6 L N 0.157 121.581 121.223 0.335 0.000 2.540 6 L HA 0.630 4.970 4.340 0.000 0.000 0.256 6 L C 0.422 177.531 176.870 0.398 0.000 1.001 6 L CA -0.937 54.077 54.840 0.291 0.000 0.843 6 L CB 1.271 43.454 42.059 0.206 0.000 1.436 6 L HN 0.328 nan 8.230 nan 0.000 0.410 7 L N 0.386 121.795 121.223 0.310 0.000 3.839 7 L HA -0.287 4.053 4.340 0.000 0.000 0.416 7 L C -0.303 176.784 176.870 0.362 0.000 1.195 7 L CA 0.878 55.923 54.840 0.341 0.000 0.946 7 L CB -1.703 40.602 42.059 0.409 0.000 1.891 7 L HN 0.984 nan 8.230 nan 0.000 0.963 8 D N -1.425 119.099 120.400 0.208 0.000 2.981 8 D HA -0.169 4.471 4.640 0.000 0.000 0.223 8 D C 0.369 176.571 176.300 -0.163 0.000 1.151 8 D CA 1.419 55.435 54.000 0.028 0.000 0.827 8 D CB -0.830 39.945 40.800 -0.041 0.000 1.101 8 D HN 0.696 nan 8.370 nan 0.000 0.426 9 H N -1.659 117.429 119.070 0.029 0.000 2.865 9 H HA 0.588 5.144 4.556 0.000 0.000 0.372 9 H C -0.183 175.041 175.328 -0.173 0.000 1.173 9 H CA -0.766 55.188 56.048 -0.156 0.000 1.147 9 H CB 2.190 31.738 29.762 -0.356 0.000 1.805 9 H HN -0.208 nan 8.280 nan 0.000 0.553 10 V N 2.824 122.617 119.914 -0.201 0.000 2.459 10 V HA 0.298 4.418 4.120 0.000 0.000 0.295 10 V C -0.755 175.164 176.094 -0.291 0.000 1.029 10 V CA -0.516 61.721 62.300 -0.106 0.000 0.874 10 V CB 0.874 32.669 31.823 -0.048 0.000 0.985 10 V HN 0.449 nan 8.190 nan 0.000 0.438 11 F N 1.949 121.919 119.950 0.032 0.000 2.520 11 F HA 0.614 5.141 4.527 0.000 0.000 0.322 11 F C 1.079 176.876 175.800 -0.004 0.000 1.103 11 F CA -0.574 57.430 58.000 0.007 0.000 0.926 11 F CB 2.099 41.080 39.000 -0.031 0.000 1.154 11 F HN 0.533 nan 8.300 nan 0.000 0.453 12 A N 2.793 125.705 122.820 0.154 0.000 2.015 12 A HA 0.018 4.338 4.320 0.000 0.000 0.219 12 A C 0.273 177.916 177.584 0.099 0.000 1.163 12 A CA 1.624 53.721 52.037 0.100 0.000 0.646 12 A CB -0.796 18.250 19.000 0.076 0.000 0.806 12 A HN 0.906 nan 8.150 nan 0.000 0.448 13 N N -3.970 114.788 118.700 0.096 0.000 2.961 13 N HA 0.321 5.061 4.740 0.000 0.000 0.245 13 N C -3.022 172.415 175.510 -0.121 0.000 1.404 13 N CA -1.129 51.935 53.050 0.024 0.000 0.880 13 N CB 0.815 39.389 38.487 0.145 0.000 1.461 13 N HN -0.211 nan 8.380 nan 0.000 0.510 14 P HA 0.147 nan 4.420 nan 0.000 0.245 14 P C -0.784 176.169 177.300 -0.580 0.000 1.212 14 P CA 0.437 63.195 63.100 -0.571 0.000 0.774 14 P CB -0.148 31.149 31.700 -0.672 0.000 0.999 15 F N 2.094 121.998 119.950 -0.077 0.000 2.384 15 F HA 0.479 5.006 4.527 0.000 0.000 0.338 15 F C 1.204 176.922 175.800 -0.136 0.000 1.103 15 F CA -0.598 57.389 58.000 -0.021 0.000 1.157 15 F CB 0.628 39.757 39.000 0.215 0.000 1.167 15 F HN -0.170 nan 8.300 nan 0.000 0.529 16 M N 1.355 121.026 119.600 0.117 0.000 2.721 16 M HA 0.466 4.946 4.480 0.000 0.000 0.271 16 M C -1.316 175.078 176.300 0.157 0.000 1.259 16 M CA -1.232 54.037 55.300 -0.052 0.000 0.835 16 M CB 2.114 34.647 32.600 -0.113 0.000 1.689 16 M HN 0.530 nan 8.290 nan 0.000 0.470 17 N N 1.277 120.059 118.700 0.136 0.000 2.415 17 N HA 0.396 5.136 4.740 0.000 0.000 0.248 17 N C -0.629 174.916 175.510 0.059 0.000 1.271 17 N CA -0.102 53.062 53.050 0.190 0.000 0.913 17 N CB 0.691 39.264 38.487 0.143 0.000 1.129 17 N HN 0.839 nan 8.380 nan 0.000 0.444 18 A N 0.304 123.146 122.820 0.037 0.000 2.354 18 A HA 0.557 4.877 4.320 0.000 0.000 0.269 18 A C 0.544 178.126 177.584 -0.003 0.000 1.109 18 A CA -0.401 51.636 52.037 0.001 0.000 0.800 18 A CB -0.216 18.783 19.000 -0.003 0.000 1.045 18 A HN 0.985 nan 8.150 nan 0.000 0.489 19 A N 0.926 123.739 122.820 -0.011 0.000 2.565 19 A HA 0.466 4.786 4.320 0.000 0.000 0.237 19 A C 1.612 179.180 177.584 -0.026 0.000 1.053 19 A CA 0.977 53.003 52.037 -0.019 0.000 0.755 19 A CB -0.602 18.387 19.000 -0.018 0.000 0.980 19 A HN 2.740 nan 8.150 nan 0.000 0.506 20 G N 0.602 109.377 108.800 -0.041 0.000 2.279 20 G HA2 -0.165 3.796 3.960 0.000 0.000 0.223 20 G HA3 -0.165 3.796 3.960 0.000 0.000 0.223 20 G C 0.184 175.052 174.900 -0.053 0.000 1.015 20 G CA 0.084 45.157 45.100 -0.045 0.000 0.621 20 G HN 1.554 nan 8.290 nan 0.000 0.506 21 V N 1.955 121.842 119.914 -0.045 0.000 2.370 21 V HA 0.653 4.773 4.120 0.000 0.000 0.279 21 V C 1.047 177.123 176.094 -0.030 0.000 1.029 21 V CA 0.142 62.406 62.300 -0.060 0.000 0.870 21 V CB 1.348 33.138 31.823 -0.055 0.000 0.984 21 V HN 1.321 nan 8.190 nan 0.000 0.451 22 L N 6.126 127.324 121.223 -0.041 0.000 3.660 22 L HA -0.209 4.131 4.340 0.000 0.000 0.440 22 L C 0.501 177.372 176.870 0.000 0.000 1.262 22 L CA 1.560 56.393 54.840 -0.013 0.000 0.837 22 L CB -0.800 41.271 42.059 0.019 0.000 1.689 22 L HN 1.089 nan 8.230 nan 0.000 0.890 23 C N -4.525 114.770 119.300 -0.008 0.000 3.905 23 C HA 0.531 4.991 4.460 0.000 0.000 0.330 23 C C 1.623 176.641 174.990 0.047 0.000 2.776 23 C CA 0.064 59.081 59.018 -0.002 0.000 1.565 23 C CB -0.413 27.317 27.740 -0.018 0.000 3.175 23 C HN 0.454 nan 8.230 nan 0.000 0.359 24 S N 1.620 117.351 115.700 0.053 0.000 2.460 24 S HA 0.169 4.639 4.470 0.000 0.000 0.226 24 S C 1.119 175.774 174.600 0.092 0.000 1.057 24 S CA 1.341 59.616 58.200 0.125 0.000 0.948 24 S CB 0.260 63.482 63.200 0.037 0.000 0.822 24 S HN 0.926 nan 8.310 nan 0.000 0.512 25 T N -0.462 114.081 114.554 -0.019 0.000 2.948 25 T HA 0.465 4.815 4.350 0.000 0.000 0.285 25 T C 0.711 175.424 174.700 0.021 0.000 1.019 25 T CA -0.709 61.305 62.100 -0.143 0.000 1.013 25 T CB 1.831 70.629 68.868 -0.116 0.000 1.117 25 T HN 0.126 nan 8.240 nan 0.000 0.533 26 E N 0.087 120.364 120.200 0.129 0.000 2.110 26 E HA -0.232 4.118 4.350 0.000 0.000 0.193 26 E C 1.839 178.506 176.600 0.112 0.000 0.988 26 E CA 1.407 57.956 56.400 0.249 0.000 0.804 26 E CB -0.054 29.852 29.700 0.344 0.000 0.745 26 E HN 0.844 nan 8.360 nan 0.000 0.458 27 E N 0.330 120.567 120.200 0.063 0.000 2.049 27 E HA -0.260 4.091 4.350 0.000 0.000 0.198 27 E C 1.612 178.231 176.600 0.032 0.000 1.007 27 E CA 1.782 58.207 56.400 0.041 0.000 0.809 27 E CB -0.045 29.664 29.700 0.016 0.000 0.749 27 E HN 0.284 nan 8.360 nan 0.000 0.450 28 D N 0.482 120.890 120.400 0.013 0.000 2.104 28 D HA -0.180 4.460 4.640 0.000 0.000 0.194 28 D C 2.177 178.481 176.300 0.007 0.000 0.994 28 D CA 1.063 55.067 54.000 0.007 0.000 0.830 28 D CB -0.322 40.477 40.800 -0.002 0.000 0.959 28 D HN 0.278 nan 8.370 nan 0.000 0.452 29 L N 0.271 121.475 121.223 -0.032 0.000 2.093 29 L HA -0.069 4.271 4.340 0.000 0.000 0.208 29 L C 2.616 179.525 176.870 0.066 0.000 1.085 29 L CA 0.862 55.649 54.840 -0.087 0.000 0.755 29 L CB -0.230 41.518 42.059 -0.519 0.000 0.904 29 L HN -0.070 nan 8.230 nan 0.000 0.435 30 R N -0.866 119.697 120.500 0.104 0.000 2.096 30 R HA -0.192 4.148 4.340 0.000 0.000 0.235 30 R C 2.493 178.838 176.300 0.076 0.000 1.127 30 R CA 1.653 57.825 56.100 0.121 0.000 0.968 30 R CB -0.852 29.514 30.300 0.109 0.000 0.861 30 R HN 0.456 nan 8.270 nan 0.000 0.440 31 C N 0.705 120.041 119.300 0.059 0.000 2.436 31 C HA -0.103 4.357 4.460 0.000 0.000 0.277 31 C C 2.716 177.742 174.990 0.060 0.000 1.241 31 C CA 0.695 59.744 59.018 0.052 0.000 1.721 31 C CB -0.608 27.158 27.740 0.044 0.000 2.043 31 C HN 0.420 nan 8.230 nan 0.000 0.472 32 M N 0.502 120.137 119.600 0.059 0.000 2.108 32 M HA -0.116 4.364 4.480 0.000 0.000 0.261 32 M C 2.090 178.407 176.300 0.028 0.000 1.066 32 M CA 2.095 57.422 55.300 0.045 0.000 1.107 32 M CB -1.971 30.649 32.600 0.035 0.000 1.356 32 M HN 0.496 nan 8.290 nan 0.000 0.406 33 T N 0.775 115.372 114.554 0.072 0.000 2.746 33 T HA -0.058 4.292 4.350 0.000 0.000 0.267 33 T C 1.757 176.473 174.700 0.026 0.000 1.039 33 T CA 1.582 63.727 62.100 0.075 0.000 1.142 33 T CB -0.302 68.632 68.868 0.110 0.000 0.866 33 T HN 0.505 nan 8.240 nan 0.000 0.444 34 A N 1.747 124.585 122.820 0.030 0.000 2.121 34 A HA 0.120 4.440 4.320 0.000 0.000 0.218 34 A C 1.709 179.311 177.584 0.029 0.000 1.154 34 A CA 0.817 52.868 52.037 0.023 0.000 0.679 34 A CB -0.596 18.421 19.000 0.029 0.000 0.795 34 A HN 0.573 nan 8.150 nan 0.000 0.458 35 S N -1.058 114.661 115.700 0.032 0.000 2.617 35 S HA 0.220 4.691 4.470 0.000 0.000 0.259 35 S C 0.838 175.446 174.600 0.014 0.000 1.301 35 S CA 0.318 58.551 58.200 0.055 0.000 0.984 35 S CB 0.888 64.148 63.200 0.099 0.000 0.954 35 S HN 0.159 nan 8.310 nan 0.000 0.572 36 S N 0.915 116.650 115.700 0.059 0.000 2.603 36 S HA 0.124 4.594 4.470 0.000 0.000 0.220 36 S C 0.841 175.425 174.600 -0.028 0.000 0.967 36 S CA 0.248 58.478 58.200 0.050 0.000 0.920 36 S CB -0.811 62.459 63.200 0.117 0.000 0.773 36 S HN 0.887 nan 8.310 nan 0.000 0.529 37 S N 0.706 116.218 115.700 -0.313 0.000 2.573 37 S HA 0.264 4.734 4.470 0.000 0.000 0.277 37 S C 1.460 175.965 174.600 -0.159 0.000 1.346 37 S CA -0.099 57.773 58.200 -0.546 0.000 1.034 37 S CB 1.065 63.578 63.200 -1.145 0.000 0.879 37 S HN 0.287 nan 8.310 nan 0.000 0.528 38 G N 0.987 109.763 108.800 -0.039 0.000 2.511 38 G HA2 0.449 4.409 3.960 0.000 0.000 0.217 38 G HA3 0.449 4.409 3.960 0.000 0.000 0.217 38 G C 0.386 175.392 174.900 0.176 0.000 1.133 38 G CA 0.410 45.564 45.100 0.090 0.000 0.792 38 G HN 1.363 nan 8.290 nan 0.000 0.539 39 A N -1.097 121.780 122.820 0.095 0.000 2.557 39 A HA 0.757 5.078 4.320 0.000 0.000 0.292 39 A C -1.476 176.148 177.584 0.067 0.000 1.139 39 A CA -0.479 51.672 52.037 0.191 0.000 0.665 39 A CB 0.734 20.020 19.000 0.477 0.000 1.285 39 A HN 0.912 nan 8.150 nan 0.000 0.433 40 L N -1.914 119.393 121.223 0.140 0.000 2.469 40 L HA 0.984 5.324 4.340 0.000 0.000 0.256 40 L C -1.488 175.487 176.870 0.175 0.000 1.006 40 L CA -1.039 53.850 54.840 0.083 0.000 0.832 40 L CB 1.736 43.816 42.059 0.035 0.000 1.421 40 L HN 1.064 nan 8.230 nan 0.000 0.410 41 V N 1.245 121.223 119.914 0.105 0.000 2.656 41 V HA 0.670 4.790 4.120 0.000 0.000 0.307 41 V C 0.132 176.247 176.094 0.035 0.000 1.051 41 V CA 0.260 62.637 62.300 0.127 0.000 0.893 41 V CB 2.370 34.244 31.823 0.084 0.000 0.999 41 V HN 1.146 nan 8.190 nan 0.000 0.426 42 S N 4.872 120.580 115.700 0.013 0.000 2.614 42 S HA 0.449 4.919 4.470 0.000 0.000 0.265 42 S C -0.057 174.431 174.600 -0.186 0.000 1.303 42 S CA -0.463 57.685 58.200 -0.086 0.000 1.000 42 S CB 0.862 64.015 63.200 -0.079 0.000 0.935 42 S HN 0.937 nan 8.310 nan 0.000 0.551 43 K N 1.591 121.817 120.400 -0.289 0.000 2.511 43 K HA 0.090 4.410 4.320 0.000 0.000 0.280 43 K C -0.214 176.166 176.600 -0.367 0.000 1.008 43 K CA 0.478 56.594 56.287 -0.285 0.000 1.050 43 K CB -0.281 32.079 32.500 -0.233 0.000 0.889 43 K HN 0.595 nan 8.250 nan 0.000 0.484 44 S N 3.450 119.042 115.700 -0.180 0.000 2.575 44 S HA 0.017 4.487 4.470 0.000 0.000 0.295 44 S C 0.143 174.667 174.600 -0.126 0.000 1.267 44 S CA -0.126 57.999 58.200 -0.124 0.000 1.074 44 S CB -0.902 62.263 63.200 -0.059 0.000 0.829 44 S HN 0.735 nan 8.310 nan 0.000 0.497 45 C N 2.593 121.848 119.300 -0.076 0.000 2.719 45 C HA 0.970 5.430 4.460 0.000 0.000 0.327 45 C C 0.329 175.382 174.990 0.105 0.000 1.238 45 C CA -0.884 58.161 59.018 0.045 0.000 1.727 45 C CB 0.913 28.749 27.740 0.160 0.000 2.256 45 C HN 0.801 nan 8.230 nan 0.000 0.489 46 T N -1.181 113.462 114.554 0.148 0.000 2.926 46 T HA 0.468 4.818 4.350 0.000 0.000 0.289 46 T C 0.767 175.562 174.700 0.158 0.000 1.054 46 T CA -0.205 61.958 62.100 0.104 0.000 1.015 46 T CB 1.310 70.221 68.868 0.072 0.000 1.167 46 T HN 0.714 nan 8.240 nan 0.000 0.526 47 S N 0.538 116.288 115.700 0.084 0.000 2.359 47 S HA 0.114 4.584 4.470 0.000 0.000 0.224 47 S C 1.204 175.894 174.600 0.149 0.000 1.035 47 S CA 1.141 59.402 58.200 0.102 0.000 1.018 47 S CB -0.610 62.600 63.200 0.017 0.000 0.876 47 S HN 1.073 nan 8.310 nan 0.000 0.448 48 A N 1.583 124.465 122.820 0.104 0.000 2.306 48 A HA 0.675 4.995 4.320 0.000 0.000 0.330 48 A C -2.766 174.879 177.584 0.101 0.000 1.146 48 A CA -2.014 50.080 52.037 0.094 0.000 0.827 48 A CB 0.275 19.311 19.000 0.060 0.000 1.178 48 A HN 0.081 nan 8.150 nan 0.000 0.490 49 P HA 0.258 nan 4.420 nan 0.000 0.268 49 P C -0.671 176.662 177.300 0.055 0.000 1.208 49 P CA 0.223 63.367 63.100 0.072 0.000 0.777 49 P CB 0.403 32.125 31.700 0.036 0.000 0.875 50 R N 1.462 121.993 120.500 0.052 0.000 2.621 50 R HA 0.233 4.573 4.340 0.000 0.000 0.284 50 R C 0.088 176.404 176.300 0.025 0.000 0.998 50 R CA -0.627 55.495 56.100 0.037 0.000 0.895 50 R CB 1.535 31.860 30.300 0.042 0.000 1.195 50 R HN 0.343 nan 8.270 nan 0.000 0.450 51 D N 1.193 121.604 120.400 0.018 0.000 2.277 51 D HA 0.055 4.695 4.640 0.000 0.000 0.208 51 D C 1.093 177.402 176.300 0.015 0.000 0.962 51 D CA 1.433 55.440 54.000 0.012 0.000 0.865 51 D CB 0.176 40.982 40.800 0.010 0.000 0.939 51 D HN 0.827 nan 8.370 nan 0.000 0.510 52 G N 0.527 109.339 108.800 0.020 0.000 2.725 52 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 52 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 52 G C -0.235 174.679 174.900 0.023 0.000 1.357 52 G CA -0.621 44.492 45.100 0.022 0.000 0.866 52 G HN 0.144 nan 8.290 nan 0.000 0.548 53 N N 1.472 120.189 118.700 0.028 0.000 2.424 53 N HA 0.541 5.281 4.740 0.000 0.000 0.257 53 N C -2.152 173.377 175.510 0.031 0.000 1.250 53 N CA -0.845 52.224 53.050 0.031 0.000 0.946 53 N CB 0.126 38.636 38.487 0.038 0.000 1.175 53 N HN 0.418 nan 8.380 nan 0.000 0.477 54 P HA 0.094 nan 4.420 nan 0.000 0.269 54 P C -0.360 176.961 177.300 0.035 0.000 1.215 54 P CA 0.123 63.240 63.100 0.029 0.000 0.780 54 P CB 0.633 32.349 31.700 0.027 0.000 0.898 55 E N 2.419 122.639 120.200 0.032 0.000 2.319 55 E HA 0.269 4.620 4.350 0.000 0.000 0.268 55 E C -1.871 174.750 176.600 0.035 0.000 1.050 55 E CA -1.792 54.631 56.400 0.038 0.000 0.878 55 E CB -0.046 29.673 29.700 0.033 0.000 1.066 55 E HN 0.435 nan 8.360 nan 0.000 0.406 56 P HA 0.047 nan 4.420 nan 0.000 0.276 56 P C -0.455 176.882 177.300 0.061 0.000 1.230 56 P CA 0.097 63.226 63.100 0.049 0.000 0.776 56 P CB 0.686 32.411 31.700 0.042 0.000 0.888 57 R N 1.542 122.093 120.500 0.085 0.000 2.541 57 R HA 0.238 4.578 4.340 0.000 0.000 0.332 57 R C -0.712 175.685 176.300 0.162 0.000 0.951 57 R CA -0.453 55.707 56.100 0.100 0.000 1.136 57 R CB 0.285 30.636 30.300 0.085 0.000 1.449 57 R HN 0.432 nan 8.270 nan 0.000 0.531 58 Y N 1.318 121.630 120.300 0.020 0.000 2.470 58 Y HA 0.624 5.174 4.550 0.000 0.000 0.341 58 Y C -1.595 174.302 175.900 -0.004 0.000 1.021 58 Y CA -1.094 57.017 58.100 0.017 0.000 1.025 58 Y CB 2.130 40.591 38.460 0.002 0.000 1.266 58 Y HN -0.128 nan 8.280 nan 0.000 0.448 59 M N 4.925 124.078 119.600 -0.745 0.000 2.371 59 M HA 0.649 5.129 4.480 0.000 0.000 0.287 59 M C -1.286 174.447 176.300 -0.945 0.000 1.149 59 M CA -0.640 54.257 55.300 -0.671 0.000 0.929 59 M CB 1.791 34.216 32.600 -0.292 0.000 1.683 59 M HN 0.813 nan 8.290 nan 0.000 0.470 60 A N 2.526 124.808 122.820 -0.897 0.000 2.337 60 A HA 1.025 5.345 4.320 0.000 0.000 0.331 60 A C -1.480 175.590 177.584 -0.856 0.000 1.137 60 A CA -0.329 51.352 52.037 -0.592 0.000 0.807 60 A CB 1.315 20.207 19.000 -0.180 0.000 1.250 60 A HN 0.683 nan 8.150 nan 0.000 0.468 61 F N -0.524 119.426 119.950 -0.001 0.000 2.692 61 F HA 0.520 5.047 4.527 0.000 0.000 0.320 61 F C -1.708 174.086 175.800 -0.010 0.000 1.123 61 F CA -1.545 56.458 58.000 0.005 0.000 0.961 61 F CB 1.229 40.249 39.000 0.033 0.000 1.383 61 F HN 0.367 nan 8.300 nan 0.000 0.483 62 P HA -0.097 nan 4.420 nan 0.000 0.216 62 P C 1.203 178.454 177.300 -0.082 0.000 1.150 62 P CA 1.589 64.702 63.100 0.022 0.000 0.843 62 P CB 0.237 31.939 31.700 0.005 0.000 0.787 63 L N -3.136 117.994 121.223 -0.155 0.000 2.607 63 L HA 0.362 4.702 4.340 0.000 0.000 0.228 63 L C 1.228 177.792 176.870 -0.511 0.000 1.123 63 L CA 0.101 54.648 54.840 -0.488 0.000 0.890 63 L CB -0.198 41.337 42.059 -0.874 0.000 1.103 63 L HN 0.123 nan 8.230 nan 0.000 0.468 64 G N -0.407 108.374 108.800 -0.031 0.000 2.373 64 G HA2 0.124 4.084 3.960 0.000 0.000 0.250 64 G HA3 0.124 4.084 3.960 0.000 0.000 0.250 64 G C -1.345 173.755 174.900 0.334 0.000 1.304 64 G CA 0.045 45.286 45.100 0.234 0.000 0.948 64 G HN 0.065 nan 8.290 nan 0.000 0.474 65 S N -1.230 114.660 115.700 0.316 0.000 2.599 65 S HA 0.837 5.307 4.470 0.000 0.000 0.287 65 S C -0.835 173.849 174.600 0.140 0.000 1.105 65 S CA -0.582 57.699 58.200 0.134 0.000 0.899 65 S CB 2.201 65.423 63.200 0.038 0.000 1.100 65 S HN 1.506 nan 8.310 nan 0.000 0.482 66 I N 1.824 122.402 120.570 0.013 0.000 2.608 66 I HA 0.675 4.845 4.170 0.000 0.000 0.295 66 I C -1.713 174.402 176.117 -0.004 0.000 1.049 66 I CA -0.688 60.629 61.300 0.027 0.000 1.063 66 I CB 1.849 39.869 38.000 0.032 0.000 1.248 66 I HN 1.088 nan 8.210 nan 0.000 0.424 67 N N 3.189 121.941 118.700 0.087 0.000 2.396 67 N HA 0.413 5.153 4.740 0.000 0.000 0.275 67 N C -1.702 173.874 175.510 0.111 0.000 1.218 67 N CA -0.668 52.470 53.050 0.146 0.000 0.812 67 N CB 2.201 40.863 38.487 0.291 0.000 1.592 67 N HN 0.263 nan 8.380 nan 0.000 0.480 68 S N 1.755 117.518 115.700 0.105 0.000 2.235 68 S HA 0.240 4.710 4.470 0.000 0.000 0.152 68 S C 0.463 175.108 174.600 0.074 0.000 1.649 68 S CA -0.637 57.613 58.200 0.083 0.000 1.277 68 S CB -0.278 62.969 63.200 0.078 0.000 1.299 68 S HN 0.589 nan 8.310 nan 0.000 0.388 69 M N 1.438 121.083 119.600 0.075 0.000 2.086 69 M HA 0.141 4.621 4.480 0.000 0.000 0.261 69 M C 1.871 178.195 176.300 0.040 0.000 1.067 69 M CA 1.838 57.173 55.300 0.058 0.000 1.116 69 M CB -1.720 30.907 32.600 0.044 0.000 1.348 69 M HN 0.919 nan 8.290 nan 0.000 0.407 70 G N 0.455 109.275 108.800 0.034 0.000 2.165 70 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 70 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 70 G C 0.279 175.192 174.900 0.021 0.000 1.035 70 G CA 0.099 45.215 45.100 0.026 0.000 0.744 70 G HN 0.509 nan 8.290 nan 0.000 0.501 71 L N -1.791 119.442 121.223 0.017 0.000 3.677 71 L HA -0.123 4.217 4.340 0.000 0.000 0.464 71 L C -1.455 175.430 176.870 0.024 0.000 1.278 71 L CA 0.510 55.358 54.840 0.014 0.000 0.806 71 L CB -1.236 40.832 42.059 0.014 0.000 1.610 71 L HN 0.405 nan 8.230 nan 0.000 0.867 72 P HA 0.205 nan 4.420 nan 0.000 0.271 72 P C -0.623 176.702 177.300 0.042 0.000 1.220 72 P CA 0.242 63.358 63.100 0.026 0.000 0.768 72 P CB 1.178 32.887 31.700 0.015 0.000 0.848 73 N N 1.139 119.881 118.700 0.071 0.000 2.859 73 N HA 0.166 4.906 4.740 0.000 0.000 0.250 73 N C -0.023 175.576 175.510 0.149 0.000 1.341 73 N CA -0.913 52.230 53.050 0.156 0.000 0.881 73 N CB 0.222 38.823 38.487 0.191 0.000 1.516 73 N HN 0.027 nan 8.380 nan 0.000 0.503 74 L N 0.334 121.649 121.223 0.153 0.000 2.610 74 L HA 0.345 4.685 4.340 0.000 0.000 0.232 74 L C 0.882 177.764 176.870 0.020 0.000 1.149 74 L CA 0.752 55.519 54.840 -0.123 0.000 0.872 74 L CB -1.316 40.326 42.059 -0.694 0.000 0.992 74 L HN 1.002 nan 8.230 nan 0.000 0.447 75 G N -0.927 108.024 108.800 0.252 0.000 2.675 75 G HA2 -0.286 3.674 3.960 0.000 0.000 0.686 75 G HA3 -0.286 3.674 3.960 0.000 0.000 0.686 75 G C -0.108 175.029 174.900 0.395 0.000 1.215 75 G CA -0.227 45.039 45.100 0.276 0.000 0.777 75 G HN 0.009 nan 8.290 nan 0.000 0.638 76 F N 1.144 121.248 119.950 0.257 0.000 2.120 76 F HA -0.115 4.413 4.527 0.000 0.000 0.300 76 F C 2.264 178.178 175.800 0.191 0.000 1.095 76 F CA 2.763 60.916 58.000 0.254 0.000 1.249 76 F CB -0.018 39.067 39.000 0.143 0.000 0.995 76 F HN 0.523 nan 8.300 nan 0.000 0.480 77 D N 0.096 120.539 120.400 0.071 0.000 2.116 77 D HA -0.274 4.366 4.640 0.000 0.000 0.193 77 D C 2.065 178.277 176.300 -0.147 0.000 0.998 77 D CA 1.824 55.784 54.000 -0.067 0.000 0.836 77 D CB -1.005 39.826 40.800 0.051 0.000 0.951 77 D HN 0.422 nan 8.370 nan 0.000 0.449 78 F N 0.554 120.374 119.950 -0.217 0.000 2.069 78 F HA -0.282 4.245 4.527 0.000 0.000 0.298 78 F C 2.107 177.691 175.800 -0.360 0.000 1.113 78 F CA 1.438 59.242 58.000 -0.326 0.000 1.214 78 F CB -0.532 38.171 39.000 -0.495 0.000 0.978 78 F HN -0.066 nan 8.300 nan 0.000 0.474 79 Y N -0.236 120.009 120.300 -0.091 0.000 2.242 79 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 79 Y C 2.209 177.948 175.900 -0.268 0.000 1.137 79 Y CA 1.230 59.236 58.100 -0.157 0.000 1.181 79 Y CB -1.081 37.398 38.460 0.031 0.000 0.989 79 Y HN 0.192 nan 8.280 nan 0.000 0.527 80 L N 0.814 121.810 121.223 -0.378 0.000 2.017 80 L HA -0.189 4.152 4.340 0.000 0.000 0.208 80 L C 2.367 179.098 176.870 -0.232 0.000 1.073 80 L CA 1.887 56.490 54.840 -0.395 0.000 0.745 80 L CB -0.714 40.915 42.059 -0.716 0.000 0.894 80 L HN 0.137 nan 8.230 nan 0.000 0.432 81 K N -1.891 118.341 120.400 -0.280 0.000 2.057 81 K HA -0.276 4.044 4.320 0.000 0.000 0.207 81 K C 2.299 178.746 176.600 -0.254 0.000 1.049 81 K CA 1.765 57.911 56.287 -0.235 0.000 0.931 81 K CB -0.490 31.864 32.500 -0.244 0.000 0.714 81 K HN 0.402 nan 8.250 nan 0.000 0.440 82 Y N 0.866 120.871 120.300 -0.492 0.000 2.128 82 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 82 Y C 2.025 177.845 175.900 -0.134 0.000 1.154 82 Y CA 2.012 59.882 58.100 -0.383 0.000 1.149 82 Y CB -0.495 37.668 38.460 -0.495 0.000 0.976 82 Y HN 0.174 nan 8.280 nan 0.000 0.505 83 A N -1.202 121.587 122.820 -0.051 0.000 1.969 83 A HA -0.136 4.184 4.320 0.000 0.000 0.218 83 A C 2.371 179.998 177.584 0.073 0.000 1.169 83 A CA 1.909 53.967 52.037 0.035 0.000 0.635 83 A CB -0.922 18.156 19.000 0.130 0.000 0.810 83 A HN 0.495 nan 8.150 nan 0.000 0.445 84 S N -0.698 114.988 115.700 -0.023 0.000 2.388 84 S HA -0.035 4.436 4.470 0.000 0.000 0.223 84 S C 1.091 175.676 174.600 -0.024 0.000 1.034 84 S CA 1.284 59.478 58.200 -0.010 0.000 0.963 84 S CB -0.084 63.091 63.200 -0.041 0.000 0.827 84 S HN 0.625 nan 8.310 nan 0.000 0.481 85 D N -0.364 119.980 120.400 -0.093 0.000 2.473 85 D HA 0.297 4.937 4.640 0.000 0.000 0.242 85 D C 1.379 177.592 176.300 -0.145 0.000 1.106 85 D CA 0.219 54.163 54.000 -0.095 0.000 0.854 85 D CB 0.290 41.035 40.800 -0.093 0.000 1.192 85 D HN 0.252 nan 8.370 nan 0.000 0.503 86 L N -0.522 120.531 121.223 -0.283 0.000 2.467 86 L HA 0.155 4.495 4.340 0.000 0.000 0.213 86 L C 1.064 177.636 176.870 -0.497 0.000 1.053 86 L CA -0.073 54.551 54.840 -0.360 0.000 0.847 86 L CB 0.134 41.984 42.059 -0.349 0.000 1.075 86 L HN 0.085 nan 8.230 nan 0.000 0.479 87 H N 2.062 120.612 119.070 -0.866 0.000 2.886 87 H HA -0.040 4.516 4.556 0.000 0.000 0.329 87 H C -0.777 174.276 175.328 -0.458 0.000 1.044 87 H CA 0.034 55.593 56.048 -0.816 0.000 1.456 87 H CB 0.903 30.055 29.762 -1.018 0.000 1.464 87 H HN -0.016 nan 8.280 nan 0.000 0.573 88 D N 5.013 124.860 120.400 -0.921 0.000 2.402 88 D HA -0.034 4.607 4.640 0.000 0.000 0.235 88 D C 0.221 176.099 176.300 -0.704 0.000 1.226 88 D CA -0.023 53.619 54.000 -0.596 0.000 0.918 88 D CB -0.205 40.370 40.800 -0.375 0.000 1.043 88 D HN 0.529 nan 8.370 nan 0.000 0.506 89 Y N 1.108 121.253 120.300 -0.257 0.000 2.509 89 Y HA -0.140 4.410 4.550 0.000 0.000 0.293 89 Y C 2.595 178.452 175.900 -0.072 0.000 1.133 89 Y CA 0.780 58.846 58.100 -0.056 0.000 1.283 89 Y CB 0.029 38.509 38.460 0.034 0.000 1.001 89 Y HN 0.402 nan 8.280 nan 0.000 0.555 90 S N -0.694 115.015 115.700 0.016 0.000 2.481 90 S HA -0.105 4.365 4.470 0.000 0.000 0.231 90 S C 1.800 176.379 174.600 -0.035 0.000 0.996 90 S CA 0.526 58.720 58.200 -0.009 0.000 0.942 90 S CB -0.009 63.177 63.200 -0.023 0.000 0.768 90 S HN 0.222 nan 8.310 nan 0.000 0.520 91 K N 1.856 122.207 120.400 -0.082 0.000 2.029 91 K HA 0.164 4.484 4.320 0.000 0.000 0.205 91 K C 0.791 177.375 176.600 -0.027 0.000 1.042 91 K CA 1.184 57.430 56.287 -0.068 0.000 0.949 91 K CB -0.173 32.260 32.500 -0.111 0.000 0.740 91 K HN 0.784 nan 8.250 nan 0.000 0.442 92 K N -0.285 120.116 120.400 0.002 0.000 2.607 92 K HA 0.374 4.694 4.320 0.000 0.000 0.287 92 K C -3.235 173.426 176.600 0.102 0.000 0.996 92 K CA -1.682 54.626 56.287 0.035 0.000 0.876 92 K CB 1.574 34.104 32.500 0.051 0.000 1.496 92 K HN -0.294 nan 8.250 nan 0.000 0.415 93 P HA 0.151 nan 4.420 nan 0.000 0.272 93 P C -1.241 175.998 177.300 -0.101 0.000 1.223 93 P CA -0.582 62.463 63.100 -0.092 0.000 0.784 93 P CB 0.432 31.856 31.700 -0.460 0.000 0.923 94 L N 2.982 124.061 121.223 -0.240 0.000 2.362 94 L HA 0.596 4.936 4.340 0.000 0.000 0.275 94 L C -1.548 175.161 176.870 -0.268 0.000 0.998 94 L CA -0.410 54.252 54.840 -0.297 0.000 0.820 94 L CB 0.644 42.313 42.059 -0.650 0.000 1.270 94 L HN 0.125 nan 8.230 nan 0.000 0.415 95 F N 5.006 124.962 119.950 0.009 0.000 2.450 95 F HA 0.600 5.127 4.527 0.000 0.000 0.332 95 F C -0.299 175.546 175.800 0.075 0.000 1.093 95 F CA -0.495 57.558 58.000 0.089 0.000 1.003 95 F CB 1.795 40.867 39.000 0.120 0.000 1.151 95 F HN 0.375 nan 8.300 nan 0.000 0.474 96 L N 2.573 123.966 121.223 0.284 0.000 2.349 96 L HA 0.542 4.883 4.340 0.000 0.000 0.278 96 L C -0.488 176.481 176.870 0.165 0.000 0.996 96 L CA -0.268 54.682 54.840 0.183 0.000 0.825 96 L CB 1.387 43.552 42.059 0.178 0.000 1.243 96 L HN 0.624 nan 8.230 nan 0.000 0.412 97 S N 5.968 121.715 115.700 0.079 0.000 2.508 97 S HA 0.669 5.139 4.470 0.000 0.000 0.284 97 S C -0.436 174.170 174.600 0.011 0.000 1.192 97 S CA -0.736 57.494 58.200 0.049 0.000 1.070 97 S CB 0.747 63.952 63.200 0.009 0.000 1.004 97 S HN 0.565 nan 8.310 nan 0.000 0.493 98 I N 1.592 122.169 120.570 0.012 0.000 2.646 98 I HA 0.752 4.922 4.170 0.000 0.000 0.299 98 I C -0.362 175.745 176.117 -0.015 0.000 1.036 98 I CA -0.571 60.732 61.300 0.005 0.000 1.074 98 I CB 2.330 40.320 38.000 -0.016 0.000 1.258 98 I HN 0.532 nan 8.210 nan 0.000 0.430 99 S N 3.883 119.578 115.700 -0.008 0.000 2.512 99 S HA 0.480 4.950 4.470 0.000 0.000 0.161 99 S C 0.135 174.741 174.600 0.010 0.000 1.383 99 S CA -0.277 57.921 58.200 -0.003 0.000 1.248 99 S CB -0.260 62.932 63.200 -0.014 0.000 1.488 99 S HN 1.147 nan 8.310 nan 0.000 0.382 100 G N 1.098 109.898 108.800 0.001 0.000 2.630 100 G HA2 0.304 4.264 3.960 0.000 0.000 0.236 100 G HA3 0.304 4.264 3.960 0.000 0.000 0.236 100 G C 0.673 175.595 174.900 0.036 0.000 1.248 100 G CA -0.438 44.659 45.100 -0.005 0.000 0.844 100 G HN 0.648 nan 8.290 nan 0.000 0.588 101 L N 0.764 122.001 121.223 0.023 0.000 2.612 101 L HA 0.212 4.552 4.340 0.000 0.000 0.230 101 L C 1.088 177.998 176.870 0.066 0.000 1.140 101 L CA 0.330 55.196 54.840 0.042 0.000 0.896 101 L CB -0.811 41.261 42.059 0.022 0.000 1.065 101 L HN 0.618 nan 8.230 nan 0.000 0.447 102 S N -3.387 112.338 115.700 0.042 0.000 2.567 102 S HA 0.156 4.626 4.470 0.000 0.000 0.270 102 S C 0.146 174.595 174.600 -0.251 0.000 1.152 102 S CA -0.438 57.752 58.200 -0.017 0.000 0.835 102 S CB 1.884 65.054 63.200 -0.049 0.000 1.115 102 S HN -0.236 nan 8.310 nan 0.000 0.459 103 V N 1.331 120.904 119.914 -0.568 0.000 2.392 103 V HA -0.132 3.989 4.120 0.000 0.000 0.249 103 V C 2.160 178.008 176.094 -0.410 0.000 1.059 103 V CA 2.813 64.607 62.300 -0.843 0.000 1.051 103 V CB -1.066 30.237 31.823 -0.866 0.000 0.658 103 V HN 0.948 nan 8.190 nan 0.000 0.455 104 E N 0.111 120.156 120.200 -0.259 0.000 2.077 104 E HA -0.234 4.116 4.350 0.000 0.000 0.193 104 E C 2.195 178.694 176.600 -0.168 0.000 0.989 104 E CA 1.752 58.046 56.400 -0.177 0.000 0.800 104 E CB -0.287 29.342 29.700 -0.118 0.000 0.746 104 E HN 0.780 nan 8.360 nan 0.000 0.452 105 E N 0.306 120.412 120.200 -0.156 0.000 2.051 105 E HA -0.206 4.145 4.350 0.000 0.000 0.192 105 E C 1.701 178.187 176.600 -0.190 0.000 0.991 105 E CA 0.985 57.301 56.400 -0.141 0.000 0.799 105 E CB 0.044 29.688 29.700 -0.093 0.000 0.748 105 E HN 0.170 nan 8.360 nan 0.000 0.449 106 N N 0.277 118.855 118.700 -0.204 0.000 2.069 106 N HA -0.160 4.581 4.740 0.000 0.000 0.191 106 N C 1.945 177.297 175.510 -0.263 0.000 1.031 106 N CA 1.181 54.093 53.050 -0.230 0.000 0.852 106 N CB -0.376 37.985 38.487 -0.210 0.000 1.018 106 N HN 0.066 nan 8.380 nan 0.000 0.423 107 V N 1.794 121.561 119.914 -0.244 0.000 2.343 107 V HA -0.220 3.900 4.120 0.000 0.000 0.247 107 V C 2.471 178.454 176.094 -0.186 0.000 1.051 107 V CA 1.763 63.940 62.300 -0.204 0.000 1.036 107 V CB -0.985 30.735 31.823 -0.171 0.000 0.654 107 V HN 0.297 nan 8.190 nan 0.000 0.451 108 A N -0.558 122.149 122.820 -0.188 0.000 1.892 108 A HA -0.314 4.007 4.320 0.000 0.000 0.218 108 A C 2.252 179.670 177.584 -0.277 0.000 1.188 108 A CA 2.631 54.559 52.037 -0.182 0.000 0.631 108 A CB -0.516 18.388 19.000 -0.160 0.000 0.822 108 A HN 0.506 nan 8.150 nan 0.000 0.447 109 M N -0.432 118.902 119.600 -0.443 0.000 2.099 109 M HA -0.127 4.353 4.480 0.000 0.000 0.262 109 M C 2.245 178.242 176.300 -0.505 0.000 1.067 109 M CA 1.868 56.652 55.300 -0.860 0.000 1.124 109 M CB -0.479 31.522 32.600 -0.998 0.000 1.353 109 M HN 0.486 nan 8.290 nan 0.000 0.410 110 V N -1.507 118.218 119.914 -0.315 0.000 2.626 110 V HA -0.180 3.940 4.120 0.000 0.000 0.252 110 V C 2.025 178.157 176.094 0.064 0.000 1.067 110 V CA 1.459 63.655 62.300 -0.175 0.000 1.081 110 V CB -0.975 30.628 31.823 -0.367 0.000 0.686 110 V HN 0.395 nan 8.190 nan 0.000 0.468 111 R N 0.485 120.980 120.500 -0.007 0.000 2.105 111 R HA -0.071 4.269 4.340 0.000 0.000 0.239 111 R C 2.589 178.940 176.300 0.085 0.000 1.135 111 R CA 2.068 58.193 56.100 0.042 0.000 0.967 111 R CB -0.357 29.940 30.300 -0.005 0.000 0.861 111 R HN 0.518 nan 8.270 nan 0.000 0.442 112 R N -0.006 120.550 120.500 0.092 0.000 2.161 112 R HA -0.018 4.322 4.340 0.000 0.000 0.213 112 R C 2.116 178.596 176.300 0.300 0.000 1.055 112 R CA 0.434 56.653 56.100 0.199 0.000 0.996 112 R CB -0.174 30.297 30.300 0.285 0.000 0.901 112 R HN 0.086 nan 8.270 nan 0.000 0.456 113 L N 0.790 122.233 121.223 0.366 0.000 2.156 113 L HA 0.044 4.384 4.340 0.000 0.000 0.208 113 L C 2.175 179.252 176.870 0.345 0.000 1.095 113 L CA 1.477 56.554 54.840 0.395 0.000 0.770 113 L CB -0.505 41.789 42.059 0.392 0.000 0.914 113 L HN 0.100 nan 8.230 nan 0.000 0.439 114 A N 1.021 124.046 122.820 0.342 0.000 1.884 114 A HA -0.169 4.151 4.320 0.000 0.000 0.219 114 A C 0.019 177.636 177.584 0.055 0.000 1.197 114 A CA 2.235 54.361 52.037 0.148 0.000 0.637 114 A CB -2.263 16.746 19.000 0.014 0.000 0.827 114 A HN 0.515 nan 8.150 nan 0.000 0.450 115 P HA -0.056 nan 4.420 nan 0.000 0.221 115 P C 1.530 178.849 177.300 0.031 0.000 1.150 115 P CA 1.337 64.454 63.100 0.029 0.000 0.800 115 P CB -0.221 31.497 31.700 0.032 0.000 0.787 116 V N 0.873 120.827 119.914 0.067 0.000 2.358 116 V HA -0.175 3.945 4.120 0.000 0.000 0.246 116 V C 2.853 178.978 176.094 0.052 0.000 1.047 116 V CA 2.033 64.366 62.300 0.054 0.000 1.035 116 V CB -1.717 30.153 31.823 0.079 0.000 0.658 116 V HN 0.096 nan 8.190 nan 0.000 0.452 117 A N -0.773 122.109 122.820 0.104 0.000 1.902 117 A HA -0.234 4.086 4.320 0.000 0.000 0.217 117 A C 2.226 179.824 177.584 0.025 0.000 1.181 117 A CA 1.592 53.694 52.037 0.108 0.000 0.623 117 A CB -0.404 18.721 19.000 0.208 0.000 0.818 117 A HN 0.558 nan 8.150 nan 0.000 0.443 118 Q N -0.865 118.930 119.800 -0.009 0.000 2.050 118 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 118 Q C 2.123 178.092 176.000 -0.052 0.000 0.980 118 Q CA 1.830 57.611 55.803 -0.037 0.000 0.840 118 Q CB -0.269 28.443 28.738 -0.044 0.000 0.898 118 Q HN 0.803 nan 8.270 nan 0.000 0.424 119 E N 0.837 121.006 120.200 -0.052 0.000 2.047 119 E HA -0.137 4.213 4.350 0.000 0.000 0.191 119 E C 1.607 178.122 176.600 -0.142 0.000 0.987 119 E CA 1.371 57.724 56.400 -0.079 0.000 0.799 119 E CB 0.201 29.866 29.700 -0.059 0.000 0.752 119 E HN 0.020 nan 8.360 nan 0.000 0.449 120 K N -1.591 118.701 120.400 -0.180 0.000 2.308 120 K HA 0.243 4.563 4.320 0.000 0.000 0.197 120 K C 1.176 177.486 176.600 -0.484 0.000 1.049 120 K CA 0.775 56.810 56.287 -0.419 0.000 0.991 120 K CB 0.812 33.066 32.500 -0.410 0.000 0.836 120 K HN 0.306 nan 8.250 nan 0.000 0.500 121 G N 1.900 110.599 108.800 -0.168 0.000 2.141 121 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 121 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 121 G C 0.198 175.177 174.900 0.132 0.000 0.982 121 G CA 0.297 45.410 45.100 0.021 0.000 0.662 121 G HN 0.191 nan 8.290 nan 0.000 0.527 122 V N 0.822 120.799 119.914 0.105 0.000 2.720 122 V HA 0.421 4.541 4.120 0.000 0.000 0.307 122 V C 0.748 176.910 176.094 0.112 0.000 1.071 122 V CA 0.472 62.869 62.300 0.161 0.000 1.199 122 V CB 0.784 32.739 31.823 0.219 0.000 0.900 122 V HN 0.362 nan 8.190 nan 0.000 0.494 123 L N 6.871 128.090 121.223 -0.007 0.000 2.296 123 L HA 0.467 4.807 4.340 0.000 0.000 0.286 123 L C -0.374 176.703 176.870 0.346 0.000 1.023 123 L CA -0.725 54.184 54.840 0.114 0.000 0.812 123 L CB 1.624 43.545 42.059 -0.229 0.000 1.223 123 L HN 0.609 nan 8.230 nan 0.000 0.421 124 L N 3.653 125.125 121.223 0.414 0.000 2.319 124 L HA 0.274 4.614 4.340 0.000 0.000 0.280 124 L C -0.024 177.087 176.870 0.402 0.000 1.099 124 L CA 0.454 55.467 54.840 0.288 0.000 0.828 124 L CB 0.849 42.886 42.059 -0.036 0.000 1.150 124 L HN 0.596 nan 8.230 nan 0.000 0.442 125 E N 4.581 124.983 120.200 0.336 0.000 2.114 125 E HA 0.285 4.636 4.350 0.000 0.000 0.266 125 E C -1.430 175.218 176.600 0.080 0.000 0.896 125 E CA -0.897 55.647 56.400 0.241 0.000 0.750 125 E CB 1.204 31.093 29.700 0.315 0.000 1.121 125 E HN 0.647 nan 8.360 nan 0.000 0.413 126 L N 5.451 126.694 121.223 0.035 0.000 2.278 126 L HA 0.294 4.634 4.340 0.000 0.000 0.287 126 L C -0.585 176.272 176.870 -0.021 0.000 1.072 126 L CA -0.217 54.618 54.840 -0.007 0.000 0.819 126 L CB 0.705 42.772 42.059 0.012 0.000 1.176 126 L HN 0.411 nan 8.230 nan 0.000 0.435 127 N N 5.410 124.093 118.700 -0.028 0.000 2.415 127 N HA 0.177 4.917 4.740 0.000 0.000 0.246 127 N C -0.229 175.234 175.510 -0.079 0.000 1.078 127 N CA -0.004 53.016 53.050 -0.050 0.000 0.942 127 N CB 0.431 38.894 38.487 -0.041 0.000 1.140 127 N HN 0.763 nan 8.380 nan 0.000 0.501 128 L N 2.096 123.247 121.223 -0.119 0.000 2.872 128 L HA 0.191 4.531 4.340 0.000 0.000 0.245 128 L C 0.510 177.239 176.870 -0.235 0.000 1.211 128 L CA -0.036 54.688 54.840 -0.193 0.000 1.013 128 L CB -0.063 41.882 42.059 -0.190 0.000 1.326 128 L HN 0.541 nan 8.230 nan 0.000 0.525 129 S N -2.894 112.684 115.700 -0.203 0.000 3.082 129 S HA 0.039 4.509 4.470 0.000 0.000 0.253 129 S C 0.126 174.611 174.600 -0.191 0.000 0.961 129 S CA -0.560 57.487 58.200 -0.256 0.000 1.129 129 S CB -0.452 62.595 63.200 -0.255 0.000 1.083 129 S HN 0.272 nan 8.310 nan 0.000 0.605 130 C N 5.441 124.659 119.300 -0.137 0.000 2.648 130 C HA 0.413 4.873 4.460 0.000 0.000 0.406 130 C C -1.250 173.688 174.990 -0.087 0.000 1.406 130 C CA -0.931 58.036 59.018 -0.086 0.000 1.610 130 C CB 0.253 27.960 27.740 -0.056 0.000 2.451 130 C HN 0.501 nan 8.230 nan 0.000 0.608 131 P HA 0.164 nan 4.420 nan 0.000 0.266 131 P C 0.205 177.506 177.300 0.001 0.000 1.381 131 P CA 0.557 63.635 63.100 -0.036 0.000 0.940 131 P CB 0.103 31.794 31.700 -0.013 0.000 1.435 132 N N -0.693 118.008 118.700 0.003 0.000 2.197 132 N HA 0.082 4.823 4.740 0.000 0.000 0.201 132 N C 0.019 175.540 175.510 0.018 0.000 1.148 132 N CA 0.143 53.206 53.050 0.023 0.000 0.883 132 N CB 0.936 39.443 38.487 0.034 0.000 1.012 132 N HN -0.026 nan 8.380 nan 0.000 0.507 133 V N 3.678 123.595 119.914 0.004 0.000 2.408 133 V HA 0.243 4.363 4.120 0.000 0.000 0.267 133 V C -2.092 174.003 176.094 0.001 0.000 1.047 133 V CA -1.473 60.830 62.300 0.005 0.000 0.937 133 V CB 1.004 32.828 31.823 0.002 0.000 0.999 133 V HN -0.064 nan 8.190 nan 0.000 0.472 134 P HA 0.210 nan 4.420 nan 0.000 0.263 134 P C 0.999 178.295 177.300 -0.008 0.000 1.195 134 P CA 1.256 64.353 63.100 -0.004 0.000 0.762 134 P CB 0.579 32.279 31.700 -0.000 0.000 0.799 135 G N 2.164 110.955 108.800 -0.016 0.000 2.199 135 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 135 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 135 G C 0.052 174.945 174.900 -0.011 0.000 0.982 135 G CA -0.217 44.875 45.100 -0.014 0.000 0.632 135 G HN 0.519 nan 8.290 nan 0.000 0.529 136 K N 1.772 122.164 120.400 -0.012 0.000 2.478 136 K HA 0.370 4.690 4.320 0.000 0.000 0.236 136 K C -2.277 174.305 176.600 -0.030 0.000 1.021 136 K CA -1.483 54.795 56.287 -0.015 0.000 1.010 136 K CB 2.172 34.666 32.500 -0.009 0.000 1.331 136 K HN 0.296 nan 8.250 nan 0.000 0.470 137 P HA 0.028 nan 4.420 nan 0.000 0.271 137 P C -0.493 176.754 177.300 -0.088 0.000 1.233 137 P CA -0.311 62.768 63.100 -0.035 0.000 0.789 137 P CB 0.617 32.310 31.700 -0.012 0.000 0.951 138 Q N 0.185 119.904 119.800 -0.135 0.000 2.255 138 Q HA 0.030 4.370 4.340 0.000 0.000 0.280 138 Q C 1.363 177.200 176.000 -0.272 0.000 1.068 138 Q CA 0.063 55.697 55.803 -0.282 0.000 0.911 138 Q CB 0.084 28.470 28.738 -0.588 0.000 1.157 138 Q HN 0.135 nan 8.270 nan 0.000 0.380 139 V N 2.488 122.221 119.914 -0.302 0.000 2.282 139 V HA -0.341 3.779 4.120 0.000 0.000 0.249 139 V C 1.672 177.592 176.094 -0.289 0.000 1.057 139 V CA 2.369 64.447 62.300 -0.371 0.000 1.032 139 V CB -0.726 30.686 31.823 -0.685 0.000 0.645 139 V HN 0.959 nan 8.190 nan 0.000 0.447 140 A N -2.162 120.498 122.820 -0.268 0.000 2.235 140 A HA -0.041 4.279 4.320 0.000 0.000 0.208 140 A C 1.716 179.287 177.584 -0.023 0.000 1.172 140 A CA 0.438 52.414 52.037 -0.101 0.000 0.786 140 A CB -0.546 18.442 19.000 -0.019 0.000 0.804 140 A HN 0.578 nan 8.150 nan 0.000 0.479 141 Y N -0.264 119.893 120.300 -0.239 0.000 2.490 141 Y HA 0.129 4.679 4.550 0.000 0.000 0.281 141 Y C 0.327 175.920 175.900 -0.512 0.000 1.174 141 Y CA -0.536 57.359 58.100 -0.341 0.000 1.295 141 Y CB 0.133 38.467 38.460 -0.210 0.000 1.062 141 Y HN 0.328 nan 8.280 nan 0.000 0.522 142 D N -0.694 119.540 120.400 -0.278 0.000 2.420 142 D HA 0.124 4.764 4.640 0.000 0.000 0.255 142 D C 0.319 176.516 176.300 -0.171 0.000 1.185 142 D CA -0.445 53.412 54.000 -0.237 0.000 0.904 142 D CB 0.035 40.776 40.800 -0.099 0.000 1.102 142 D HN -0.119 nan 8.370 nan 0.000 0.534 143 F N 1.577 121.564 119.950 0.062 0.000 2.269 143 F HA -0.053 4.474 4.527 0.000 0.000 0.301 143 F C 2.251 178.096 175.800 0.076 0.000 1.082 143 F CA 0.599 58.641 58.000 0.069 0.000 1.360 143 F CB -0.244 38.787 39.000 0.051 0.000 1.041 143 F HN 0.372 nan 8.300 nan 0.000 0.512 144 E N 0.644 120.972 120.200 0.213 0.000 2.072 144 E HA -0.096 4.255 4.350 0.000 0.000 0.191 144 E C 2.271 178.959 176.600 0.147 0.000 0.985 144 E CA 1.272 57.771 56.400 0.164 0.000 0.801 144 E CB -0.525 29.248 29.700 0.122 0.000 0.750 144 E HN 0.189 nan 8.360 nan 0.000 0.452 145 A N 0.780 123.665 122.820 0.108 0.000 1.902 145 A HA -0.171 4.149 4.320 0.000 0.000 0.217 145 A C 2.357 180.011 177.584 0.116 0.000 1.181 145 A CA 1.851 53.959 52.037 0.119 0.000 0.623 145 A CB -0.669 18.349 19.000 0.031 0.000 0.818 145 A HN 0.451 nan 8.150 nan 0.000 0.443 146 M N -0.829 118.802 119.600 0.052 0.000 2.086 146 M HA -0.199 4.281 4.480 0.000 0.000 0.261 146 M C 2.370 178.749 176.300 0.131 0.000 1.067 146 M CA 2.207 57.536 55.300 0.048 0.000 1.116 146 M CB -0.230 32.450 32.600 0.133 0.000 1.348 146 M HN 0.490 nan 8.290 nan 0.000 0.407 147 R N -0.696 119.929 120.500 0.208 0.000 2.091 147 R HA -0.146 4.194 4.340 0.000 0.000 0.238 147 R C 1.805 178.226 176.300 0.201 0.000 1.136 147 R CA 2.299 58.563 56.100 0.273 0.000 0.959 147 R CB -0.491 29.996 30.300 0.311 0.000 0.856 147 R HN 0.411 nan 8.270 nan 0.000 0.437 148 T N 0.205 114.874 114.554 0.192 0.000 2.652 148 T HA -0.179 4.171 4.350 0.000 0.000 0.267 148 T C 1.457 176.223 174.700 0.110 0.000 1.039 148 T CA 1.694 63.886 62.100 0.152 0.000 1.153 148 T CB -0.471 68.490 68.868 0.154 0.000 0.863 148 T HN 0.280 nan 8.240 nan 0.000 0.428 149 Y N 1.305 121.573 120.300 -0.052 0.000 2.128 149 Y HA -0.050 4.500 4.550 0.000 0.000 0.284 149 Y C 2.257 178.054 175.900 -0.173 0.000 1.154 149 Y CA 0.837 58.877 58.100 -0.099 0.000 1.149 149 Y CB -0.651 37.757 38.460 -0.087 0.000 0.976 149 Y HN 0.157 nan 8.280 nan 0.000 0.505 150 L N -0.832 120.320 121.223 -0.118 0.000 2.156 150 L HA -0.222 4.118 4.340 0.000 0.000 0.208 150 L C 2.353 178.914 176.870 -0.515 0.000 1.095 150 L CA 1.118 55.674 54.840 -0.474 0.000 0.770 150 L CB -0.563 40.848 42.059 -1.079 0.000 0.914 150 L HN 0.248 nan 8.230 nan 0.000 0.439 151 Q N -0.572 119.082 119.800 -0.243 0.000 2.020 151 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 151 Q C 2.388 178.413 176.000 0.041 0.000 0.982 151 Q CA 1.397 57.268 55.803 0.114 0.000 0.838 151 Q CB -0.008 28.867 28.738 0.229 0.000 0.899 151 Q HN 0.429 nan 8.270 nan 0.000 0.423 152 Q N -0.297 119.486 119.800 -0.028 0.000 2.079 152 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 152 Q C 2.277 178.220 176.000 -0.095 0.000 0.974 152 Q CA 1.096 56.862 55.803 -0.063 0.000 0.840 152 Q CB -0.207 28.460 28.738 -0.119 0.000 0.898 152 Q HN 0.260 nan 8.270 nan 0.000 0.430 153 V N 0.780 120.601 119.914 -0.155 0.000 2.307 153 V HA -0.213 3.907 4.120 0.000 0.000 0.245 153 V C 2.359 178.348 176.094 -0.175 0.000 1.045 153 V CA 1.765 63.914 62.300 -0.252 0.000 1.024 153 V CB -0.667 30.895 31.823 -0.435 0.000 0.651 153 V HN 0.265 nan 8.190 nan 0.000 0.449 154 S N 0.193 115.878 115.700 -0.024 0.000 2.365 154 S HA -0.232 4.239 4.470 0.000 0.000 0.225 154 S C 1.891 176.570 174.600 0.132 0.000 1.039 154 S CA 2.036 60.350 58.200 0.190 0.000 1.033 154 S CB -0.460 62.931 63.200 0.318 0.000 0.887 154 S HN 0.453 nan 8.310 nan 0.000 0.447 155 L N 1.475 122.749 121.223 0.084 0.000 2.056 155 L HA 0.083 4.423 4.340 0.000 0.000 0.207 155 L C 2.268 179.161 176.870 0.039 0.000 1.078 155 L CA 1.855 56.733 54.840 0.064 0.000 0.749 155 L CB -0.849 41.240 42.059 0.050 0.000 0.901 155 L HN 0.244 nan 8.230 nan 0.000 0.433 156 A N -2.195 120.635 122.820 0.016 0.000 2.016 156 A HA -0.154 4.166 4.320 0.000 0.000 0.217 156 A C 2.070 179.696 177.584 0.069 0.000 1.162 156 A CA 1.358 53.402 52.037 0.013 0.000 0.662 156 A CB -0.691 18.290 19.000 -0.033 0.000 0.812 156 A HN 0.588 nan 8.150 nan 0.000 0.450 157 Y N -0.621 119.622 120.300 -0.095 0.000 2.353 157 Y HA 0.325 4.875 4.550 0.000 0.000 0.294 157 Y C 1.821 177.715 175.900 -0.010 0.000 1.135 157 Y CA 0.839 58.886 58.100 -0.087 0.000 1.176 157 Y CB -0.178 38.155 38.460 -0.211 0.000 1.124 157 Y HN 0.464 nan 8.280 nan 0.000 0.537 158 G N 0.983 109.800 108.800 0.028 0.000 2.155 158 G HA2 -0.278 3.683 3.960 0.000 0.000 0.257 158 G HA3 -0.278 3.683 3.960 0.000 0.000 0.257 158 G C -0.177 174.673 174.900 -0.083 0.000 0.983 158 G CA 0.704 45.795 45.100 -0.015 0.000 0.676 158 G HN 0.375 nan 8.290 nan 0.000 0.528 159 L N -0.423 120.688 121.223 -0.188 0.000 2.333 159 L HA 0.550 4.890 4.340 0.000 0.000 0.263 159 L C -2.227 174.771 176.870 0.213 0.000 1.014 159 L CA -2.782 51.959 54.840 -0.166 0.000 0.820 159 L CB 2.157 43.863 42.059 -0.588 0.000 1.352 159 L HN -0.216 nan 8.230 nan 0.000 0.421 160 P HA 0.097 nan 4.420 nan 0.000 0.266 160 P C -1.249 176.361 177.300 0.517 0.000 1.195 160 P CA 0.372 63.648 63.100 0.294 0.000 0.768 160 P CB 0.202 32.036 31.700 0.224 0.000 0.838 161 F N -0.072 119.986 119.950 0.179 0.000 2.789 161 F HA 0.864 5.391 4.527 0.000 0.000 0.319 161 F C -0.414 175.178 175.800 -0.346 0.000 1.168 161 F CA -1.065 56.987 58.000 0.087 0.000 0.934 161 F CB 0.842 39.885 39.000 0.071 0.000 1.375 161 F HN 0.390 nan 8.300 nan 0.000 0.480 162 G N 0.029 108.385 108.800 -0.739 0.000 2.630 162 G HA2 0.658 4.618 3.960 0.000 0.000 0.296 162 G HA3 0.658 4.618 3.960 0.000 0.000 0.296 162 G C -2.288 172.149 174.900 -0.771 0.000 1.285 162 G CA -1.215 42.797 45.100 -1.813 0.000 0.958 162 G HN 0.709 nan 8.290 nan 0.000 0.479 163 V N 0.296 119.813 119.914 -0.661 0.000 2.588 163 V HA 0.461 4.581 4.120 0.000 0.000 0.304 163 V C -0.384 175.579 176.094 -0.218 0.000 1.042 163 V CA -1.019 61.112 62.300 -0.282 0.000 0.877 163 V CB 1.823 33.517 31.823 -0.215 0.000 0.996 163 V HN 0.750 nan 8.190 nan 0.000 0.425 164 K N 5.335 125.663 120.400 -0.120 0.000 2.262 164 K HA 0.535 4.856 4.320 0.000 0.000 0.282 164 K C -0.521 176.005 176.600 -0.123 0.000 1.066 164 K CA -0.102 56.130 56.287 -0.091 0.000 0.901 164 K CB 0.510 32.983 32.500 -0.046 0.000 1.089 164 K HN 0.492 nan 8.250 nan 0.000 0.476 165 M N 6.304 125.818 119.600 -0.144 0.000 2.423 165 M HA 0.421 4.901 4.480 0.000 0.000 0.335 165 M C -2.237 173.955 176.300 -0.179 0.000 1.177 165 M CA -2.720 52.482 55.300 -0.163 0.000 1.038 165 M CB 1.205 33.671 32.600 -0.223 0.000 1.641 165 M HN 0.497 nan 8.290 nan 0.000 0.455 166 P HA 0.361 nan 4.420 nan 0.000 0.278 166 P C -2.791 174.316 177.300 -0.321 0.000 1.258 166 P CA -1.464 61.418 63.100 -0.362 0.000 0.811 166 P CB -0.298 30.950 31.700 -0.752 0.000 1.063 167 P HA 0.182 nan 4.420 nan 0.000 0.275 167 P C -1.020 176.053 177.300 -0.378 0.000 1.227 167 P CA 0.348 63.343 63.100 -0.174 0.000 0.781 167 P CB 0.255 31.885 31.700 -0.117 0.000 0.906 168 Y N 0.580 120.822 120.300 -0.097 0.000 2.567 168 Y HA 0.470 5.020 4.550 0.000 0.000 0.333 168 Y C 0.871 176.280 175.900 -0.819 0.000 1.106 168 Y CA -0.497 57.478 58.100 -0.208 0.000 1.157 168 Y CB 1.191 39.712 38.460 0.101 0.000 1.277 168 Y HN 0.208 nan 8.280 nan 0.000 0.490 169 F N -0.597 119.372 119.950 0.030 0.000 2.880 169 F HA 0.239 4.766 4.527 0.000 0.000 0.328 169 F C -0.555 175.092 175.800 -0.254 0.000 1.146 169 F CA -0.387 57.566 58.000 -0.079 0.000 1.135 169 F CB 0.939 39.940 39.000 0.002 0.000 1.151 169 F HN 0.321 nan 8.300 nan 0.000 0.523 170 D N 0.183 120.339 120.400 -0.407 0.000 2.964 170 D HA 0.293 4.933 4.640 0.000 0.000 0.234 170 D C 0.903 176.838 176.300 -0.607 0.000 1.223 170 D CA -0.353 53.372 54.000 -0.458 0.000 0.889 170 D CB 1.362 41.756 40.800 -0.677 0.000 1.609 170 D HN -0.145 nan 8.370 nan 0.000 0.523 171 I N 2.612 122.969 120.570 -0.355 0.000 2.264 171 I HA -0.196 3.974 4.170 0.000 0.000 0.248 171 I C 2.315 178.348 176.117 -0.141 0.000 1.111 171 I CA 1.395 62.597 61.300 -0.165 0.000 1.382 171 I CB -1.611 36.377 38.000 -0.020 0.000 1.060 171 I HN 0.574 nan 8.210 nan 0.000 0.418 172 A N 0.210 122.925 122.820 -0.175 0.000 1.940 172 A HA -0.240 4.080 4.320 0.000 0.000 0.219 172 A C 2.186 179.746 177.584 -0.041 0.000 1.176 172 A CA 1.735 53.711 52.037 -0.102 0.000 0.631 172 A CB -1.153 17.796 19.000 -0.085 0.000 0.814 172 A HN 0.560 nan 8.150 nan 0.000 0.446 173 H N -2.560 116.406 119.070 -0.173 0.000 2.363 173 H HA -0.059 4.497 4.556 0.000 0.000 0.301 173 H C 1.890 176.995 175.328 -0.372 0.000 1.074 173 H CA 0.941 56.876 56.048 -0.188 0.000 1.354 173 H CB -0.139 29.604 29.762 -0.033 0.000 1.397 173 H HN 0.500 nan 8.280 nan 0.000 0.516 174 F N 1.721 121.550 119.950 -0.201 0.000 2.069 174 F HA -0.225 4.303 4.527 0.000 0.000 0.298 174 F C 2.139 177.682 175.800 -0.429 0.000 1.113 174 F CA 1.083 58.838 58.000 -0.409 0.000 1.214 174 F CB -0.739 38.059 39.000 -0.335 0.000 0.978 174 F HN 0.149 nan 8.300 nan 0.000 0.474 175 D N -0.536 119.811 120.400 -0.089 0.000 2.104 175 D HA -0.143 4.497 4.640 0.000 0.000 0.194 175 D C 2.290 178.462 176.300 -0.212 0.000 0.994 175 D CA 2.112 56.027 54.000 -0.142 0.000 0.830 175 D CB -0.871 39.868 40.800 -0.101 0.000 0.959 175 D HN 0.216 nan 8.370 nan 0.000 0.452 176 T N 0.737 115.100 114.554 -0.318 0.000 2.737 176 T HA -0.057 4.293 4.350 0.000 0.000 0.265 176 T C 2.035 176.400 174.700 -0.558 0.000 1.038 176 T CA 1.458 63.246 62.100 -0.519 0.000 1.144 176 T CB -0.327 68.022 68.868 -0.865 0.000 0.866 176 T HN 0.194 nan 8.240 nan 0.000 0.434 177 A N 1.645 124.147 122.820 -0.530 0.000 1.883 177 A HA 0.099 4.419 4.320 0.000 0.000 0.217 177 A C 2.654 180.334 177.584 0.161 0.000 1.186 177 A CA 1.967 53.961 52.037 -0.073 0.000 0.624 177 A CB -1.202 17.864 19.000 0.110 0.000 0.822 177 A HN 0.507 nan 8.150 nan 0.000 0.444 178 A N -0.337 122.543 122.820 0.101 0.000 1.933 178 A HA 0.184 4.504 4.320 0.000 0.000 0.218 178 A C 2.490 180.105 177.584 0.050 0.000 1.175 178 A CA 2.050 54.172 52.037 0.141 0.000 0.628 178 A CB -0.964 17.959 19.000 -0.127 0.000 0.814 178 A HN 1.067 nan 8.150 nan 0.000 0.444 179 A N -0.463 122.333 122.820 -0.041 0.000 1.902 179 A HA 0.008 4.328 4.320 0.000 0.000 0.217 179 A C 2.222 179.797 177.584 -0.015 0.000 1.181 179 A CA 1.737 53.743 52.037 -0.052 0.000 0.623 179 A CB -0.957 17.985 19.000 -0.096 0.000 0.818 179 A HN 0.379 nan 8.150 nan 0.000 0.443 180 V N 0.267 120.192 119.914 0.019 0.000 2.255 180 V HA -0.304 3.816 4.120 0.000 0.000 0.247 180 V C 2.581 178.827 176.094 0.253 0.000 1.051 180 V CA 2.143 64.527 62.300 0.139 0.000 1.018 180 V CB -0.879 31.065 31.823 0.202 0.000 0.641 180 V HN 0.586 nan 8.190 nan 0.000 0.445 181 L N 0.263 121.625 121.223 0.231 0.000 2.079 181 L HA -0.192 4.148 4.340 0.000 0.000 0.210 181 L C 2.334 179.301 176.870 0.162 0.000 1.081 181 L CA 1.491 56.472 54.840 0.235 0.000 0.752 181 L CB -0.750 41.404 42.059 0.158 0.000 0.896 181 L HN 0.394 nan 8.230 nan 0.000 0.433 182 N N 0.119 118.858 118.700 0.066 0.000 2.453 182 N HA -0.147 4.593 4.740 0.000 0.000 0.183 182 N C 1.498 176.953 175.510 -0.091 0.000 1.041 182 N CA 0.800 53.845 53.050 -0.008 0.000 0.900 182 N CB -0.068 38.403 38.487 -0.026 0.000 0.961 182 N HN 0.469 nan 8.380 nan 0.000 0.443 183 E N -0.743 119.340 120.200 -0.195 0.000 2.418 183 E HA -0.034 4.316 4.350 0.000 0.000 0.197 183 E C -0.494 175.684 176.600 -0.704 0.000 1.026 183 E CA 0.482 56.579 56.400 -0.505 0.000 0.862 183 E CB 0.046 29.280 29.700 -0.776 0.000 0.799 183 E HN 0.235 nan 8.360 nan 0.000 0.518 184 F N 0.825 120.773 119.950 -0.003 0.000 2.359 184 F HA 0.230 4.757 4.527 0.000 0.000 0.369 184 F C -1.619 174.155 175.800 -0.043 0.000 1.084 184 F CA -2.642 55.356 58.000 -0.003 0.000 1.096 184 F CB 1.448 40.454 39.000 0.011 0.000 1.335 184 F HN -0.135 nan 8.300 nan 0.000 0.457 185 P HA -0.125 nan 4.420 nan 0.000 0.222 185 P C 1.389 178.710 177.300 0.036 0.000 1.147 185 P CA 1.228 64.352 63.100 0.041 0.000 0.790 185 P CB 0.507 32.227 31.700 0.034 0.000 0.780 186 L N -0.835 120.435 121.223 0.078 0.000 2.395 186 L HA 0.013 4.353 4.340 0.000 0.000 0.218 186 L C 0.928 177.637 176.870 -0.268 0.000 1.130 186 L CA 0.226 55.096 54.840 0.050 0.000 0.826 186 L CB -0.372 41.855 42.059 0.281 0.000 0.941 186 L HN -0.244 nan 8.230 nan 0.000 0.451 187 V N 1.889 121.558 119.914 -0.409 0.000 2.381 187 V HA 0.006 4.126 4.120 0.000 0.000 0.257 187 V C 1.064 176.950 176.094 -0.347 0.000 1.057 187 V CA 0.235 62.131 62.300 -0.673 0.000 1.013 187 V CB 0.431 31.947 31.823 -0.511 0.000 1.069 187 V HN 0.256 nan 8.190 nan 0.000 0.484 188 K N 4.311 124.532 120.400 -0.298 0.000 2.352 188 K HA 0.225 4.545 4.320 0.000 0.000 0.194 188 K C 0.109 176.715 176.600 0.010 0.000 1.038 188 K CA 0.543 56.797 56.287 -0.056 0.000 1.023 188 K CB 0.435 32.995 32.500 0.099 0.000 0.840 188 K HN 0.671 nan 8.250 nan 0.000 0.519 189 F N -1.788 118.003 119.950 -0.265 0.000 2.613 189 F HA 0.609 5.136 4.527 0.000 0.000 0.310 189 F C -0.935 174.624 175.800 -0.402 0.000 1.085 189 F CA -1.503 56.246 58.000 -0.419 0.000 0.945 189 F CB 1.261 39.753 39.000 -0.846 0.000 1.298 189 F HN -0.379 nan 8.300 nan 0.000 0.455 190 V N 1.703 121.491 119.914 -0.210 0.000 2.483 190 V HA 0.454 4.574 4.120 0.000 0.000 0.297 190 V C -0.552 175.472 176.094 -0.116 0.000 1.027 190 V CA -0.582 61.576 62.300 -0.236 0.000 0.855 190 V CB 1.648 33.344 31.823 -0.212 0.000 0.995 190 V HN 0.942 nan 8.190 nan 0.000 0.424 191 T N 4.105 118.607 114.554 -0.086 0.000 2.733 191 T HA 0.345 4.695 4.350 0.000 0.000 0.294 191 T C -0.244 174.437 174.700 -0.032 0.000 0.956 191 T CA -0.155 61.965 62.100 0.033 0.000 0.987 191 T CB 0.348 69.279 68.868 0.105 0.000 0.920 191 T HN 0.722 nan 8.240 nan 0.000 0.470 192 C N 4.693 124.004 119.300 0.019 0.000 2.322 192 C HA 0.810 5.270 4.460 0.000 0.000 0.324 192 C C 0.283 175.337 174.990 0.106 0.000 1.249 192 C CA -0.920 58.114 59.018 0.027 0.000 1.453 192 C CB -0.613 27.159 27.740 0.054 0.000 2.145 192 C HN 0.838 nan 8.230 nan 0.000 0.466 193 V N 1.639 121.609 119.914 0.093 0.000 3.114 193 V HA 0.660 4.780 4.120 0.000 0.000 0.308 193 V C -0.513 175.600 176.094 0.032 0.000 1.168 193 V CA -0.630 61.697 62.300 0.045 0.000 1.015 193 V CB 1.639 33.502 31.823 0.068 0.000 1.050 193 V HN 0.729 nan 8.190 nan 0.000 0.433 194 N N 0.869 119.563 118.700 -0.010 0.000 2.288 194 N HA 0.243 4.984 4.740 0.000 0.000 0.237 194 N C 0.404 175.934 175.510 0.033 0.000 1.311 194 N CA 0.186 53.232 53.050 -0.008 0.000 0.909 194 N CB 1.113 39.563 38.487 -0.061 0.000 1.167 194 N HN 0.935 nan 8.380 nan 0.000 0.476 195 S N -0.222 115.504 115.700 0.044 0.000 2.559 195 S HA 0.009 4.479 4.470 0.000 0.000 0.282 195 S C 0.031 174.695 174.600 0.107 0.000 1.336 195 S CA -0.490 57.761 58.200 0.085 0.000 1.037 195 S CB 0.433 63.679 63.200 0.077 0.000 0.853 195 S HN 0.297 nan 8.310 nan 0.000 0.523 196 V N 3.217 123.224 119.914 0.155 0.000 2.415 196 V HA 0.261 4.381 4.120 0.000 0.000 0.267 196 V C 1.233 177.411 176.094 0.139 0.000 1.042 196 V CA -0.200 62.227 62.300 0.212 0.000 1.000 196 V CB -0.163 31.806 31.823 0.243 0.000 1.015 196 V HN 0.968 nan 8.190 nan 0.000 0.478 197 G N 3.970 112.862 108.800 0.154 0.000 2.544 197 G HA2 0.195 4.155 3.960 0.000 0.000 0.242 197 G HA3 0.195 4.155 3.960 0.000 0.000 0.242 197 G C 0.462 175.426 174.900 0.105 0.000 1.247 197 G CA -0.311 44.856 45.100 0.113 0.000 0.840 197 G HN 0.870 nan 8.290 nan 0.000 0.578 198 N N -0.547 118.223 118.700 0.117 0.000 2.725 198 N HA -0.148 4.592 4.740 0.000 0.000 0.251 198 N C 0.870 176.473 175.510 0.155 0.000 1.031 198 N CA 1.052 54.221 53.050 0.199 0.000 0.720 198 N CB -1.027 37.587 38.487 0.213 0.000 0.930 198 N HN 0.926 nan 8.380 nan 0.000 0.543 199 G N -0.291 108.516 108.800 0.013 0.000 2.616 199 G HA2 0.533 4.493 3.960 0.000 0.000 0.268 199 G HA3 0.533 4.493 3.960 0.000 0.000 0.268 199 G C -0.206 174.532 174.900 -0.270 0.000 1.213 199 G CA -0.381 44.643 45.100 -0.128 0.000 0.926 199 G HN 0.228 nan 8.290 nan 0.000 0.523 200 L N 0.619 121.618 121.223 -0.375 0.000 2.491 200 L HA 0.503 4.843 4.340 0.000 0.000 0.267 200 L C -0.646 176.011 176.870 -0.354 0.000 0.971 200 L CA -0.533 54.011 54.840 -0.493 0.000 0.857 200 L CB 1.960 43.561 42.059 -0.764 0.000 1.226 200 L HN 0.297 nan 8.230 nan 0.000 0.408 201 V N 6.221 125.959 119.914 -0.293 0.000 2.481 201 V HA 0.538 4.658 4.120 0.000 0.000 0.286 201 V C 0.105 176.056 176.094 -0.238 0.000 1.042 201 V CA -0.286 61.835 62.300 -0.298 0.000 0.928 201 V CB 1.620 33.236 31.823 -0.346 0.000 0.986 201 V HN 0.596 nan 8.190 nan 0.000 0.462 202 I N 3.161 123.595 120.570 -0.227 0.000 2.498 202 I HA 0.350 4.520 4.170 0.000 0.000 0.290 202 I C -0.674 175.360 176.117 -0.140 0.000 1.032 202 I CA -0.574 60.633 61.300 -0.154 0.000 1.073 202 I CB 2.119 40.040 38.000 -0.130 0.000 1.251 202 I HN 0.563 nan 8.210 nan 0.000 0.426 203 D N 4.447 124.797 120.400 -0.082 0.000 2.325 203 D HA 0.382 5.022 4.640 0.000 0.000 0.251 203 D C 0.906 177.184 176.300 -0.037 0.000 1.196 203 D CA -0.068 53.904 54.000 -0.046 0.000 0.866 203 D CB 1.787 42.593 40.800 0.010 0.000 1.101 203 D HN 0.630 nan 8.370 nan 0.000 0.476 204 A N 4.310 127.106 122.820 -0.039 0.000 1.930 204 A HA -0.168 4.153 4.320 0.000 0.000 0.217 204 A C 1.961 179.536 177.584 -0.015 0.000 1.175 204 A CA 0.908 52.927 52.037 -0.030 0.000 0.627 204 A CB -0.468 18.513 19.000 -0.030 0.000 0.815 204 A HN 0.686 nan 8.150 nan 0.000 0.443 205 E N 0.859 121.056 120.200 -0.005 0.000 2.031 205 E HA -0.159 4.191 4.350 0.000 0.000 0.193 205 E C 2.272 178.872 176.600 0.001 0.000 0.994 205 E CA 1.908 58.309 56.400 0.001 0.000 0.800 205 E CB -0.284 29.422 29.700 0.009 0.000 0.752 205 E HN 0.647 nan 8.360 nan 0.000 0.447 206 S N -0.240 115.463 115.700 0.004 0.000 2.527 206 S HA 0.012 4.482 4.470 0.000 0.000 0.222 206 S C 0.415 175.014 174.600 -0.002 0.000 0.985 206 S CA 0.639 58.841 58.200 0.004 0.000 0.921 206 S CB -0.147 63.060 63.200 0.011 0.000 0.772 206 S HN 0.345 nan 8.310 nan 0.000 0.529 207 E N 0.260 120.454 120.200 -0.009 0.000 2.637 207 E HA -0.168 4.182 4.350 0.000 0.000 0.265 207 E C -0.292 176.299 176.600 -0.016 0.000 1.073 207 E CA 0.695 57.086 56.400 -0.015 0.000 0.778 207 E CB -2.018 27.675 29.700 -0.011 0.000 1.362 207 E HN 0.494 nan 8.360 nan 0.000 0.413 208 S N 0.020 115.711 115.700 -0.015 0.000 2.536 208 S HA 0.571 5.041 4.470 0.000 0.000 0.298 208 S C 0.198 174.784 174.600 -0.024 0.000 1.083 208 S CA -0.379 57.815 58.200 -0.011 0.000 0.995 208 S CB 1.667 64.869 63.200 0.003 0.000 1.058 208 S HN 0.517 nan 8.310 nan 0.000 0.488 209 V N 3.353 123.250 119.914 -0.029 0.000 3.178 209 V HA 0.298 4.418 4.120 0.000 0.000 0.306 209 V C 1.249 177.340 176.094 -0.004 0.000 1.107 209 V CA 0.612 62.886 62.300 -0.043 0.000 1.195 209 V CB 0.579 32.376 31.823 -0.043 0.000 0.993 209 V HN 1.066 nan 8.190 nan 0.000 0.493 210 V N 1.298 121.218 119.914 0.009 0.000 3.661 210 V HA 0.422 4.542 4.120 0.000 0.000 0.271 210 V C 0.683 176.813 176.094 0.059 0.000 1.315 210 V CA 0.750 63.091 62.300 0.067 0.000 1.072 210 V CB -0.895 31.035 31.823 0.179 0.000 0.830 210 V HN 0.928 nan 8.190 nan 0.000 0.443 211 I N -2.520 118.073 120.570 0.039 0.000 2.740 211 I HA 0.579 4.750 4.170 0.000 0.000 0.303 211 I C 0.956 177.100 176.117 0.045 0.000 1.044 211 I CA -0.901 60.425 61.300 0.044 0.000 1.064 211 I CB 2.282 40.311 38.000 0.048 0.000 1.249 211 I HN -0.054 nan 8.210 nan 0.000 0.433 212 K N 2.713 123.142 120.400 0.048 0.000 2.067 212 K HA 0.275 4.596 4.320 0.000 0.000 0.203 212 K C -1.543 175.090 176.600 0.055 0.000 1.048 212 K CA 0.259 56.574 56.287 0.046 0.000 0.954 212 K CB -0.824 31.700 32.500 0.039 0.000 0.737 212 K HN 0.541 nan 8.250 nan 0.000 0.444 213 P HA 0.015 nan 4.420 nan 0.000 0.269 213 P C -1.142 176.210 177.300 0.086 0.000 1.209 213 P CA 0.475 63.612 63.100 0.062 0.000 0.776 213 P CB 0.564 32.300 31.700 0.059 0.000 0.876 214 K N 1.729 122.174 120.400 0.074 0.000 3.077 214 K HA -0.275 4.045 4.320 0.000 0.000 0.264 214 K C -0.113 176.593 176.600 0.177 0.000 1.008 214 K CA 0.606 56.945 56.287 0.087 0.000 0.740 214 K CB -1.762 30.792 32.500 0.091 0.000 1.273 214 K HN 0.546 nan 8.250 nan 0.000 0.477 215 Q N -2.718 117.170 119.800 0.145 0.000 2.481 215 Q HA -0.305 4.035 4.340 0.000 0.000 0.272 215 Q C 0.823 176.967 176.000 0.239 0.000 1.157 215 Q CA 0.972 56.887 55.803 0.187 0.000 0.935 215 Q CB -1.738 27.120 28.738 0.201 0.000 1.338 215 Q HN 0.957 nan 8.270 nan 0.000 0.494 216 G N -1.523 107.375 108.800 0.164 0.000 2.175 216 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 216 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 216 G C -0.161 174.735 174.900 -0.005 0.000 0.982 216 G CA -0.006 45.123 45.100 0.048 0.000 0.641 216 G HN 0.286 nan 8.290 nan 0.000 0.527 217 F N 1.654 121.599 119.950 -0.008 0.000 2.438 217 F HA 0.580 5.107 4.527 0.000 0.000 0.356 217 F C 1.099 176.898 175.800 -0.002 0.000 1.099 217 F CA 0.669 58.661 58.000 -0.013 0.000 1.185 217 F CB 1.587 40.578 39.000 -0.014 0.000 1.115 217 F HN 0.344 nan 8.300 nan 0.000 0.526 218 G N 1.223 110.087 108.800 0.107 0.000 2.684 218 G HA2 0.525 4.486 3.960 0.000 0.000 0.290 218 G HA3 0.525 4.486 3.960 0.000 0.000 0.290 218 G C -0.880 174.057 174.900 0.062 0.000 1.425 218 G CA -0.732 44.417 45.100 0.082 0.000 0.822 218 G HN 0.826 nan 8.290 nan 0.000 0.482 219 G N -0.724 108.118 108.800 0.070 0.000 2.403 219 G HA2 0.508 4.468 3.960 0.000 0.000 0.259 219 G HA3 0.508 4.468 3.960 0.000 0.000 0.259 219 G C -0.127 174.818 174.900 0.075 0.000 1.244 219 G CA -0.322 44.821 45.100 0.071 0.000 0.849 219 G HN 0.557 nan 8.290 nan 0.000 0.532 220 L N 1.692 122.959 121.223 0.074 0.000 2.322 220 L HA 0.744 5.084 4.340 0.000 0.000 0.279 220 L C 0.842 177.811 176.870 0.165 0.000 1.036 220 L CA -0.564 54.331 54.840 0.090 0.000 0.807 220 L CB 1.855 43.920 42.059 0.009 0.000 1.226 220 L HN 0.681 nan 8.230 nan 0.000 0.433 221 G N 0.142 109.078 108.800 0.227 0.000 2.733 221 G HA2 0.742 4.702 3.960 0.000 0.000 0.288 221 G HA3 0.742 4.702 3.960 0.000 0.000 0.288 221 G C -0.429 174.655 174.900 0.307 0.000 1.373 221 G CA -0.174 45.066 45.100 0.233 0.000 0.895 221 G HN 0.968 nan 8.290 nan 0.000 0.479 222 G N -0.398 108.564 108.800 0.271 0.000 2.482 222 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 222 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 222 G C 0.953 176.085 174.900 0.386 0.000 1.271 222 G CA 0.360 45.685 45.100 0.375 0.000 0.944 222 G HN 0.780 nan 8.290 nan 0.000 0.568 223 K N -0.451 120.099 120.400 0.249 0.000 2.211 223 K HA -0.083 4.237 4.320 0.000 0.000 0.204 223 K C 2.120 178.740 176.600 0.034 0.000 1.047 223 K CA 2.008 58.304 56.287 0.015 0.000 0.935 223 K CB -0.214 32.121 32.500 -0.274 0.000 0.728 223 K HN 0.515 nan 8.250 nan 0.000 0.452 224 Y N 1.364 121.737 120.300 0.122 0.000 2.256 224 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 224 Y C 2.155 178.129 175.900 0.123 0.000 1.155 224 Y CA 1.196 59.355 58.100 0.099 0.000 1.203 224 Y CB -0.525 37.989 38.460 0.089 0.000 0.980 224 Y HN 0.156 nan 8.280 nan 0.000 0.530 225 I N -3.623 117.134 120.570 0.312 0.000 4.018 225 I HA 0.151 4.321 4.170 0.000 0.000 0.337 225 I C 1.629 177.881 176.117 0.224 0.000 1.327 225 I CA 0.133 61.593 61.300 0.267 0.000 1.100 225 I CB -0.052 38.104 38.000 0.261 0.000 1.025 225 I HN 0.015 nan 8.210 nan 0.000 0.396 226 L N 2.880 124.225 121.223 0.204 0.000 1.989 226 L HA 0.064 4.404 4.340 0.000 0.000 0.211 226 L C -0.526 176.411 176.870 0.111 0.000 1.071 226 L CA 2.519 57.464 54.840 0.175 0.000 0.749 226 L CB -1.574 40.585 42.059 0.168 0.000 0.890 226 L HN 0.144 nan 8.230 nan 0.000 0.431 227 P HA -0.115 nan 4.420 nan 0.000 0.216 227 P C 1.609 178.976 177.300 0.113 0.000 1.150 227 P CA 1.800 64.955 63.100 0.091 0.000 0.837 227 P CB -0.170 31.592 31.700 0.104 0.000 0.786 228 T N -0.493 114.161 114.554 0.165 0.000 2.708 228 T HA -0.166 4.185 4.350 0.000 0.000 0.266 228 T C 1.899 176.679 174.700 0.134 0.000 1.037 228 T CA 1.790 64.000 62.100 0.183 0.000 1.146 228 T CB -0.987 68.045 68.868 0.273 0.000 0.865 228 T HN 0.049 nan 8.240 nan 0.000 0.435 229 A N 1.091 123.994 122.820 0.139 0.000 1.902 229 A HA 0.010 4.330 4.320 0.000 0.000 0.217 229 A C 2.317 179.920 177.584 0.032 0.000 1.181 229 A CA 1.230 53.352 52.037 0.141 0.000 0.623 229 A CB -0.847 18.299 19.000 0.243 0.000 0.818 229 A HN 0.480 nan 8.150 nan 0.000 0.443 230 L N -0.895 120.275 121.223 -0.089 0.000 2.093 230 L HA -0.176 4.164 4.340 0.000 0.000 0.208 230 L C 3.094 179.921 176.870 -0.073 0.000 1.085 230 L CA 0.957 55.682 54.840 -0.191 0.000 0.755 230 L CB -0.552 41.395 42.059 -0.185 0.000 0.904 230 L HN 0.447 nan 8.230 nan 0.000 0.435 231 A N 0.108 122.927 122.820 -0.000 0.000 1.902 231 A HA -0.210 4.110 4.320 0.000 0.000 0.217 231 A C 2.101 179.632 177.584 -0.088 0.000 1.181 231 A CA 1.810 53.852 52.037 0.009 0.000 0.623 231 A CB -0.583 18.504 19.000 0.146 0.000 0.818 231 A HN 0.459 nan 8.150 nan 0.000 0.443 232 N N -0.022 118.702 118.700 0.040 0.000 2.171 232 N HA -0.104 4.636 4.740 0.000 0.000 0.184 232 N C 1.800 177.404 175.510 0.157 0.000 1.021 232 N CA 1.513 54.631 53.050 0.114 0.000 0.854 232 N CB -0.219 38.445 38.487 0.295 0.000 0.994 232 N HN 0.264 nan 8.380 nan 0.000 0.426 233 V N 1.998 121.978 119.914 0.110 0.000 2.255 233 V HA -0.252 3.868 4.120 0.000 0.000 0.247 233 V C 2.129 178.276 176.094 0.088 0.000 1.051 233 V CA 1.773 64.147 62.300 0.123 0.000 1.018 233 V CB -0.686 31.191 31.823 0.089 0.000 0.641 233 V HN 0.345 nan 8.190 nan 0.000 0.445 234 N N 0.064 118.753 118.700 -0.019 0.000 2.188 234 N HA -0.090 4.650 4.740 0.000 0.000 0.184 234 N C 1.715 177.178 175.510 -0.077 0.000 1.018 234 N CA 1.408 54.442 53.050 -0.027 0.000 0.858 234 N CB -0.297 38.147 38.487 -0.070 0.000 0.989 234 N HN 0.416 nan 8.380 nan 0.000 0.426 235 A N -0.466 122.169 122.820 -0.307 0.000 1.908 235 A HA -0.078 4.242 4.320 0.000 0.000 0.218 235 A C 1.880 179.174 177.584 -0.483 0.000 1.181 235 A CA 1.189 52.854 52.037 -0.621 0.000 0.627 235 A CB -1.004 17.008 19.000 -1.647 0.000 0.818 235 A HN 0.384 nan 8.150 nan 0.000 0.445 236 F N -2.453 117.393 119.950 -0.173 0.000 2.293 236 F HA -0.008 4.519 4.527 0.000 0.000 0.297 236 F C 2.117 177.916 175.800 -0.001 0.000 1.089 236 F CA 1.097 59.063 58.000 -0.058 0.000 1.377 236 F CB -0.544 38.454 39.000 -0.004 0.000 1.051 236 F HN 0.402 nan 8.300 nan 0.000 0.511 237 Y N 1.265 121.601 120.300 0.061 0.000 2.181 237 Y HA -0.193 4.358 4.550 0.000 0.000 0.288 237 Y C 2.423 178.308 175.900 -0.024 0.000 1.146 237 Y CA 1.599 59.711 58.100 0.020 0.000 1.164 237 Y CB -0.317 38.142 38.460 -0.001 0.000 0.982 237 Y HN -0.136 nan 8.280 nan 0.000 0.515 238 R N -0.361 120.138 120.500 -0.001 0.000 2.092 238 R HA -0.075 4.266 4.340 0.000 0.000 0.231 238 R C 2.243 178.454 176.300 -0.149 0.000 1.119 238 R CA 1.581 57.619 56.100 -0.104 0.000 0.970 238 R CB -0.188 30.079 30.300 -0.055 0.000 0.864 238 R HN 0.310 nan 8.270 nan 0.000 0.440 239 R N -0.851 119.560 120.500 -0.148 0.000 2.246 239 R HA 0.120 4.460 4.340 0.000 0.000 0.199 239 R C 0.304 176.550 176.300 -0.090 0.000 0.984 239 R CA 0.297 56.312 56.100 -0.142 0.000 1.015 239 R CB 0.546 30.715 30.300 -0.217 0.000 0.930 239 R HN 0.096 nan 8.270 nan 0.000 0.475 240 C N 1.915 121.176 119.300 -0.065 0.000 3.094 240 C HA 0.275 4.735 4.460 0.000 0.000 0.262 240 C C -1.375 173.553 174.990 -0.105 0.000 1.459 240 C CA -1.314 57.683 59.018 -0.036 0.000 1.570 240 C CB 0.773 28.548 27.740 0.059 0.000 2.056 240 C HN 0.278 nan 8.230 nan 0.000 0.499 241 P HA -0.086 nan 4.420 nan 0.000 0.222 241 P C 0.457 177.682 177.300 -0.124 0.000 1.147 241 P CA 1.516 64.496 63.100 -0.199 0.000 0.790 241 P CB 0.288 31.886 31.700 -0.169 0.000 0.780 242 D N -0.241 120.114 120.400 -0.075 0.000 2.358 242 D HA 0.126 4.767 4.640 0.000 0.000 0.224 242 D C 0.600 176.888 176.300 -0.020 0.000 1.123 242 D CA 0.374 54.349 54.000 -0.041 0.000 0.833 242 D CB 0.517 41.297 40.800 -0.032 0.000 0.946 242 D HN 0.345 nan 8.370 nan 0.000 0.505 243 K N 0.055 120.443 120.400 -0.020 0.000 2.395 243 K HA 0.554 4.874 4.320 0.000 0.000 0.245 243 K C -0.292 176.332 176.600 0.039 0.000 1.017 243 K CA -0.846 55.444 56.287 0.005 0.000 0.852 243 K CB 2.369 34.863 32.500 -0.010 0.000 1.311 243 K HN -0.173 nan 8.250 nan 0.000 0.452 244 L N 1.181 122.448 121.223 0.072 0.000 2.360 244 L HA 0.485 4.825 4.340 0.000 0.000 0.271 244 L C -0.578 176.361 176.870 0.115 0.000 1.057 244 L CA -1.129 53.788 54.840 0.129 0.000 0.803 244 L CB 1.567 43.728 42.059 0.169 0.000 1.207 244 L HN 0.214 nan 8.230 nan 0.000 0.445 245 V N 2.138 122.179 119.914 0.211 0.000 2.448 245 V HA 0.413 4.533 4.120 0.000 0.000 0.295 245 V C -0.381 175.930 176.094 0.361 0.000 1.025 245 V CA -0.432 61.991 62.300 0.206 0.000 0.859 245 V CB 1.587 33.556 31.823 0.243 0.000 0.988 245 V HN 0.433 nan 8.190 nan 0.000 0.431 246 F N 2.245 122.207 119.950 0.020 0.000 2.420 246 F HA 0.657 5.184 4.527 0.000 0.000 0.342 246 F C 1.037 176.813 175.800 -0.040 0.000 1.113 246 F CA -0.858 57.094 58.000 -0.079 0.000 1.059 246 F CB 1.980 40.890 39.000 -0.150 0.000 1.128 246 F HN 0.614 nan 8.300 nan 0.000 0.475 247 G N 1.476 110.336 108.800 0.101 0.000 2.367 247 G HA2 0.450 4.411 3.960 0.000 0.000 0.314 247 G HA3 0.450 4.411 3.960 0.000 0.000 0.314 247 G C -1.744 173.076 174.900 -0.134 0.000 1.130 247 G CA -0.353 44.796 45.100 0.082 0.000 0.864 247 G HN 0.807 nan 8.290 nan 0.000 0.486 248 C N 1.048 120.321 119.300 -0.044 0.000 2.752 248 C HA 0.899 5.360 4.460 0.000 0.000 0.360 248 C C -0.045 174.990 174.990 0.075 0.000 1.081 248 C CA 0.630 59.608 59.018 -0.066 0.000 1.272 248 C CB 0.416 28.155 27.740 -0.001 0.000 1.754 248 C HN 1.926 nan 8.230 nan 0.000 0.483 249 G N 3.447 112.288 108.800 0.069 0.000 2.677 249 G HA2 0.499 4.459 3.960 0.000 0.000 0.321 249 G HA3 0.499 4.459 3.960 0.000 0.000 0.321 249 G C 0.511 175.570 174.900 0.266 0.000 1.449 249 G CA 0.539 45.750 45.100 0.185 0.000 1.064 249 G HN 2.484 nan 8.290 nan 0.000 0.627 250 G N -0.581 108.345 108.800 0.211 0.000 2.153 250 G HA2 -0.009 3.951 3.960 0.000 0.000 0.252 250 G HA3 -0.009 3.951 3.960 0.000 0.000 0.252 250 G C 0.548 175.633 174.900 0.307 0.000 0.994 250 G CA 0.663 45.941 45.100 0.298 0.000 0.698 250 G HN 1.804 nan 8.290 nan 0.000 0.521 251 V N 0.453 120.441 119.914 0.123 0.000 2.405 251 V HA 0.447 4.567 4.120 0.000 0.000 0.264 251 V C 0.853 176.925 176.094 -0.036 0.000 1.048 251 V CA 0.208 62.570 62.300 0.104 0.000 0.966 251 V CB 0.618 32.454 31.823 0.022 0.000 1.015 251 V HN 0.330 nan 8.190 nan 0.000 0.477 252 Y N 2.156 122.469 120.300 0.022 0.000 2.432 252 Y HA 0.253 4.803 4.550 0.000 0.000 0.252 252 Y C 1.199 177.075 175.900 -0.041 0.000 1.097 252 Y CA 0.081 58.166 58.100 -0.025 0.000 1.250 252 Y CB 0.924 39.376 38.460 -0.015 0.000 1.245 252 Y HN 0.704 nan 8.280 nan 0.000 0.522 253 S N -1.925 113.861 115.700 0.143 0.000 2.607 253 S HA 0.542 5.013 4.470 0.000 0.000 0.273 253 S C 1.030 175.689 174.600 0.098 0.000 1.148 253 S CA -0.332 57.916 58.200 0.080 0.000 0.833 253 S CB 1.203 64.456 63.200 0.088 0.000 1.130 253 S HN 0.151 nan 8.310 nan 0.000 0.470 254 G N 0.241 109.087 108.800 0.077 0.000 2.432 254 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 254 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 254 G C 0.979 176.009 174.900 0.216 0.000 1.135 254 G CA 1.041 46.239 45.100 0.164 0.000 0.767 254 G HN 0.881 nan 8.290 nan 0.000 0.550 255 E N 0.406 120.695 120.200 0.149 0.000 2.077 255 E HA -0.148 4.202 4.350 0.000 0.000 0.193 255 E C 1.820 178.580 176.600 0.267 0.000 0.989 255 E CA 1.218 57.725 56.400 0.179 0.000 0.800 255 E CB 0.015 29.772 29.700 0.094 0.000 0.746 255 E HN 0.314 nan 8.360 nan 0.000 0.452 256 D N 0.226 120.767 120.400 0.236 0.000 2.117 256 D HA -0.159 4.482 4.640 0.000 0.000 0.197 256 D C 1.831 178.341 176.300 0.349 0.000 0.987 256 D CA 1.301 55.465 54.000 0.272 0.000 0.829 256 D CB -0.352 40.609 40.800 0.269 0.000 0.961 256 D HN 0.285 nan 8.370 nan 0.000 0.460 257 A N 0.666 123.694 122.820 0.347 0.000 1.902 257 A HA -0.178 4.143 4.320 0.000 0.000 0.217 257 A C 2.105 179.903 177.584 0.357 0.000 1.181 257 A CA 1.027 53.285 52.037 0.370 0.000 0.623 257 A CB -1.036 18.285 19.000 0.536 0.000 0.818 257 A HN 0.230 nan 8.150 nan 0.000 0.443 258 F N 0.812 120.899 119.950 0.228 0.000 2.095 258 F HA -0.185 4.342 4.527 0.000 0.000 0.298 258 F C 1.901 177.809 175.800 0.180 0.000 1.104 258 F CA 1.858 59.980 58.000 0.203 0.000 1.232 258 F CB -0.293 38.752 39.000 0.075 0.000 0.987 258 F HN 0.154 nan 8.300 nan 0.000 0.475 259 L N -0.812 120.499 121.223 0.148 0.000 2.046 259 L HA -0.260 4.080 4.340 0.000 0.000 0.208 259 L C 2.661 179.490 176.870 -0.069 0.000 1.077 259 L CA 1.403 56.235 54.840 -0.014 0.000 0.747 259 L CB -1.188 40.906 42.059 0.059 0.000 0.896 259 L HN 0.227 nan 8.230 nan 0.000 0.432 260 H N 0.101 119.170 119.070 -0.001 0.000 2.352 260 H HA -0.130 4.426 4.556 0.000 0.000 0.299 260 H C 2.415 177.675 175.328 -0.113 0.000 1.097 260 H CA 1.923 57.953 56.048 -0.030 0.000 1.311 260 H CB 0.087 29.854 29.762 0.009 0.000 1.377 260 H HN 0.349 nan 8.280 nan 0.000 0.504 261 I N 0.491 121.063 120.570 0.004 0.000 2.252 261 I HA -0.253 3.917 4.170 0.000 0.000 0.245 261 I C 2.579 178.544 176.117 -0.255 0.000 1.102 261 I CA 0.636 61.848 61.300 -0.146 0.000 1.385 261 I CB -0.268 37.661 38.000 -0.118 0.000 1.064 261 I HN 0.125 nan 8.210 nan 0.000 0.414 262 L N 0.713 121.788 121.223 -0.247 0.000 2.081 262 L HA -0.261 4.080 4.340 0.000 0.000 0.212 262 L C 2.704 179.411 176.870 -0.272 0.000 1.080 262 L CA 1.497 56.176 54.840 -0.269 0.000 0.754 262 L CB -0.572 41.282 42.059 -0.342 0.000 0.893 262 L HN 0.293 nan 8.230 nan 0.000 0.433 263 A N -1.299 121.368 122.820 -0.254 0.000 2.119 263 A HA 0.162 4.482 4.320 0.000 0.000 0.216 263 A C 1.776 179.115 177.584 -0.407 0.000 1.152 263 A CA 1.296 53.185 52.037 -0.246 0.000 0.708 263 A CB -0.172 18.716 19.000 -0.187 0.000 0.805 263 A HN 0.552 nan 8.150 nan 0.000 0.460 264 G N -2.816 105.658 108.800 -0.544 0.000 2.425 264 G HA2 0.267 4.227 3.960 0.000 0.000 0.177 264 G HA3 0.267 4.227 3.960 0.000 0.000 0.177 264 G C 0.352 175.021 174.900 -0.385 0.000 0.999 264 G CA -0.018 44.490 45.100 -0.987 0.000 0.723 264 G HN 1.323 nan 8.290 nan 0.000 0.491 265 A N 0.830 123.543 122.820 -0.179 0.000 2.520 265 A HA 0.696 5.017 4.320 0.000 0.000 0.245 265 A C 1.374 178.886 177.584 -0.120 0.000 1.072 265 A CA 1.421 53.428 52.037 -0.051 0.000 0.761 265 A CB 0.491 19.498 19.000 0.011 0.000 1.004 265 A HN 0.706 nan 8.150 nan 0.000 0.499 266 S N 1.902 117.573 115.700 -0.048 0.000 2.297 266 S HA 0.142 4.613 4.470 0.000 0.000 0.200 266 S C 0.990 175.342 174.600 -0.414 0.000 1.011 266 S CA 0.408 58.511 58.200 -0.162 0.000 0.938 266 S CB -0.253 62.951 63.200 0.007 0.000 0.924 266 S HN 0.747 nan 8.310 nan 0.000 0.504 267 M N 1.986 121.141 119.600 -0.742 0.000 2.247 267 M HA 0.403 4.883 4.480 0.000 0.000 0.326 267 M C -0.704 175.255 176.300 -0.569 0.000 1.134 267 M CA -0.089 54.648 55.300 -0.939 0.000 1.136 267 M CB 0.721 32.318 32.600 -1.671 0.000 1.454 267 M HN 0.001 nan 8.290 nan 0.000 0.467 268 V N 2.522 122.156 119.914 -0.467 0.000 2.407 268 V HA 0.325 4.445 4.120 0.000 0.000 0.291 268 V C -0.288 175.725 176.094 -0.135 0.000 1.018 268 V CA -0.804 61.330 62.300 -0.278 0.000 0.842 268 V CB 1.642 33.333 31.823 -0.220 0.000 0.996 268 V HN 0.778 nan 8.190 nan 0.000 0.426 269 Q N 3.031 122.747 119.800 -0.140 0.000 2.222 269 Q HA 0.743 5.084 4.340 0.000 0.000 0.252 269 Q C -1.150 174.840 176.000 -0.017 0.000 0.926 269 Q CA -0.773 55.000 55.803 -0.049 0.000 0.899 269 Q CB 2.838 31.534 28.738 -0.071 0.000 1.250 269 Q HN 0.545 nan 8.270 nan 0.000 0.441 270 V N 1.574 121.513 119.914 0.041 0.000 2.443 270 V HA 0.440 4.560 4.120 0.000 0.000 0.293 270 V C 0.318 176.382 176.094 -0.050 0.000 1.021 270 V CA -0.291 61.988 62.300 -0.036 0.000 0.848 270 V CB 1.127 32.902 31.823 -0.080 0.000 0.998 270 V HN 1.038 nan 8.190 nan 0.000 0.424 271 G N 2.586 111.337 108.800 -0.081 0.000 2.529 271 G HA2 0.071 4.031 3.960 0.000 0.000 0.220 271 G HA3 0.071 4.031 3.960 0.000 0.000 0.220 271 G C 1.254 176.102 174.900 -0.087 0.000 1.976 271 G CA 1.024 46.091 45.100 -0.054 0.000 0.789 271 G HN 0.506 nan 8.290 nan 0.000 0.695 272 T N 2.172 116.691 114.554 -0.058 0.000 2.653 272 T HA -0.181 4.169 4.350 0.000 0.000 0.268 272 T C 2.671 177.276 174.700 -0.159 0.000 1.035 272 T CA 2.251 64.339 62.100 -0.020 0.000 1.154 272 T CB -0.572 68.331 68.868 0.058 0.000 0.862 272 T HN 0.429 nan 8.240 nan 0.000 0.441 273 A N 0.875 123.436 122.820 -0.432 0.000 1.933 273 A HA -0.014 4.307 4.320 0.000 0.000 0.218 273 A C 2.252 179.669 177.584 -0.278 0.000 1.175 273 A CA 1.404 53.144 52.037 -0.495 0.000 0.628 273 A CB -0.700 17.827 19.000 -0.789 0.000 0.814 273 A HN 0.428 nan 8.150 nan 0.000 0.444 274 L N -0.590 120.474 121.223 -0.265 0.000 2.072 274 L HA -0.122 4.218 4.340 0.000 0.000 0.205 274 L C 2.423 179.205 176.870 -0.145 0.000 1.079 274 L CA 2.631 57.330 54.840 -0.236 0.000 0.752 274 L CB -0.742 41.196 42.059 -0.202 0.000 0.906 274 L HN 0.444 nan 8.230 nan 0.000 0.436 275 Q N -0.280 119.447 119.800 -0.121 0.000 2.135 275 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 275 Q C 2.000 177.957 176.000 -0.072 0.000 0.981 275 Q CA 2.007 57.737 55.803 -0.123 0.000 0.856 275 Q CB -0.119 28.512 28.738 -0.179 0.000 0.902 275 Q HN 0.549 nan 8.270 nan 0.000 0.425 276 E N -0.326 119.853 120.200 -0.036 0.000 2.140 276 E HA -0.077 4.273 4.350 0.000 0.000 0.191 276 E C 1.575 178.159 176.600 -0.025 0.000 0.973 276 E CA 1.003 57.405 56.400 0.004 0.000 0.829 276 E CB -0.012 29.719 29.700 0.052 0.000 0.781 276 E HN 0.613 nan 8.360 nan 0.000 0.466 277 E N 0.045 120.207 120.200 -0.063 0.000 2.216 277 E HA 0.129 4.479 4.350 0.000 0.000 0.192 277 E C 0.445 176.996 176.600 -0.082 0.000 0.973 277 E CA 0.654 57.011 56.400 -0.072 0.000 0.851 277 E CB 0.405 30.044 29.700 -0.102 0.000 0.804 277 E HN 0.180 nan 8.360 nan 0.000 0.477 278 G N 0.752 109.493 108.800 -0.098 0.000 2.712 278 G HA2 -0.170 3.790 3.960 0.000 0.000 0.683 278 G HA3 -0.170 3.790 3.960 0.000 0.000 0.683 278 G C -2.064 172.776 174.900 -0.100 0.000 1.320 278 G CA -0.276 44.780 45.100 -0.074 0.000 0.847 278 G HN 0.075 nan 8.290 nan 0.000 0.553 279 P HA 0.001 nan 4.420 nan 0.000 0.230 279 P C 1.825 179.161 177.300 0.060 0.000 1.158 279 P CA 1.586 64.734 63.100 0.080 0.000 0.769 279 P CB -0.253 31.558 31.700 0.185 0.000 0.807 280 G N 0.851 109.645 108.800 -0.010 0.000 2.479 280 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 280 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 280 G C 1.470 176.312 174.900 -0.097 0.000 1.115 280 G CA 0.067 45.154 45.100 -0.022 0.000 0.757 280 G HN 0.305 nan 8.290 nan 0.000 0.560 281 I N -0.484 119.946 120.570 -0.234 0.000 2.315 281 I HA -0.207 3.963 4.170 0.000 0.000 0.251 281 I C 2.183 178.053 176.117 -0.411 0.000 1.125 281 I CA 1.140 62.222 61.300 -0.364 0.000 1.392 281 I CB -0.047 37.650 38.000 -0.505 0.000 1.065 281 I HN 0.180 nan 8.210 nan 0.000 0.424 282 F N 0.866 120.732 119.950 -0.140 0.000 2.186 282 F HA -0.206 4.322 4.527 0.000 0.000 0.299 282 F C 2.849 178.556 175.800 -0.155 0.000 1.090 282 F CA 1.793 59.684 58.000 -0.182 0.000 1.307 282 F CB -1.411 37.549 39.000 -0.068 0.000 1.019 282 F HN 0.207 nan 8.300 nan 0.000 0.489 283 T N -1.510 113.083 114.554 0.065 0.000 2.821 283 T HA -0.193 4.158 4.350 0.000 0.000 0.267 283 T C 2.115 176.801 174.700 -0.022 0.000 1.046 283 T CA 1.186 63.308 62.100 0.036 0.000 1.139 283 T CB -0.473 68.418 68.868 0.038 0.000 0.871 283 T HN 0.252 nan 8.240 nan 0.000 0.454 284 R N 0.759 121.215 120.500 -0.073 0.000 2.066 284 R HA 0.089 4.429 4.340 0.000 0.000 0.232 284 R C 2.524 178.751 176.300 -0.121 0.000 1.131 284 R CA 1.178 57.228 56.100 -0.084 0.000 0.955 284 R CB -0.512 29.731 30.300 -0.095 0.000 0.851 284 R HN 0.440 nan 8.270 nan 0.000 0.432 285 L N 0.382 121.452 121.223 -0.255 0.000 2.083 285 L HA -0.148 4.192 4.340 0.000 0.000 0.209 285 L C 2.302 179.033 176.870 -0.232 0.000 1.083 285 L CA 1.516 56.119 54.840 -0.395 0.000 0.752 285 L CB -0.404 41.081 42.059 -0.957 0.000 0.899 285 L HN 0.283 nan 8.230 nan 0.000 0.433 286 E N 0.148 120.265 120.200 -0.138 0.000 2.031 286 E HA -0.224 4.126 4.350 0.000 0.000 0.193 286 E C 1.852 178.529 176.600 0.129 0.000 0.994 286 E CA 1.519 58.016 56.400 0.163 0.000 0.800 286 E CB -0.040 29.768 29.700 0.181 0.000 0.752 286 E HN 0.417 nan 8.360 nan 0.000 0.447 287 D N 0.580 121.015 120.400 0.058 0.000 2.123 287 D HA -0.166 4.474 4.640 0.000 0.000 0.196 287 D C 1.756 178.083 176.300 0.046 0.000 0.992 287 D CA 1.118 55.147 54.000 0.048 0.000 0.833 287 D CB -0.202 40.611 40.800 0.021 0.000 0.954 287 D HN 0.265 nan 8.370 nan 0.000 0.455 288 E N -0.155 120.064 120.200 0.031 0.000 2.106 288 E HA -0.127 4.223 4.350 0.000 0.000 0.192 288 E C 2.033 178.671 176.600 0.063 0.000 0.984 288 E CA 0.188 56.605 56.400 0.029 0.000 0.806 288 E CB -0.020 29.688 29.700 0.013 0.000 0.750 288 E HN 0.091 nan 8.360 nan 0.000 0.458 289 L N 0.922 122.231 121.223 0.143 0.000 2.056 289 L HA -0.130 4.210 4.340 0.000 0.000 0.207 289 L C 2.003 178.962 176.870 0.149 0.000 1.078 289 L CA 1.493 56.460 54.840 0.211 0.000 0.749 289 L CB -0.346 41.953 42.059 0.399 0.000 0.901 289 L HN 0.110 nan 8.230 nan 0.000 0.433 290 L N -0.626 120.684 121.223 0.144 0.000 2.083 290 L HA -0.210 4.131 4.340 0.000 0.000 0.209 290 L C 2.538 179.440 176.870 0.054 0.000 1.083 290 L CA 1.375 56.282 54.840 0.112 0.000 0.752 290 L CB -0.464 41.659 42.059 0.107 0.000 0.899 290 L HN 0.340 nan 8.230 nan 0.000 0.433 291 E N 0.775 120.990 120.200 0.025 0.000 2.072 291 E HA -0.196 4.154 4.350 0.000 0.000 0.191 291 E C 2.081 178.643 176.600 -0.063 0.000 0.985 291 E CA 1.311 57.703 56.400 -0.014 0.000 0.801 291 E CB -0.124 29.566 29.700 -0.018 0.000 0.750 291 E HN 0.397 nan 8.360 nan 0.000 0.452 292 I N -0.067 120.439 120.570 -0.105 0.000 2.179 292 I HA -0.308 3.862 4.170 0.000 0.000 0.242 292 I C 2.473 178.446 176.117 -0.240 0.000 1.088 292 I CA 1.232 62.381 61.300 -0.252 0.000 1.357 292 I CB -0.298 37.436 38.000 -0.444 0.000 1.051 292 I HN 0.208 nan 8.210 nan 0.000 0.409 293 M N 0.318 119.857 119.600 -0.103 0.000 2.080 293 M HA -0.215 4.266 4.480 0.000 0.000 0.260 293 M C 2.594 178.899 176.300 0.009 0.000 1.068 293 M CA 2.076 57.398 55.300 0.036 0.000 1.109 293 M CB -0.563 32.152 32.600 0.193 0.000 1.342 293 M HN 0.340 nan 8.290 nan 0.000 0.405 294 A N 0.426 123.246 122.820 0.000 0.000 1.892 294 A HA -0.244 4.076 4.320 0.000 0.000 0.218 294 A C 2.152 179.699 177.584 -0.061 0.000 1.188 294 A CA 2.214 54.243 52.037 -0.013 0.000 0.631 294 A CB -0.850 18.148 19.000 -0.004 0.000 0.822 294 A HN 0.506 nan 8.150 nan 0.000 0.447 295 R N -0.281 120.164 120.500 -0.092 0.000 2.120 295 R HA -0.097 4.244 4.340 0.000 0.000 0.234 295 R C 1.699 177.907 176.300 -0.154 0.000 1.123 295 R CA 1.813 57.845 56.100 -0.112 0.000 0.975 295 R CB -0.164 30.062 30.300 -0.123 0.000 0.866 295 R HN 0.494 nan 8.270 nan 0.000 0.446 296 K N -1.269 119.002 120.400 -0.214 0.000 2.393 296 K HA 0.134 4.454 4.320 0.000 0.000 0.193 296 K C 0.617 176.959 176.600 -0.430 0.000 1.026 296 K CA 0.552 56.631 56.287 -0.346 0.000 1.064 296 K CB 0.773 33.006 32.500 -0.445 0.000 0.833 296 K HN 0.434 nan 8.250 nan 0.000 0.521 297 G N 1.148 109.802 108.800 -0.243 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 -0.597 174.247 174.900 -0.094 0.000 1.005 297 G CA -0.168 44.837 45.100 -0.159 0.000 0.713 297 G HN 0.172 nan 8.290 nan 0.000 0.515 298 Y N -0.159 120.175 120.300 0.057 0.000 2.336 298 Y HA 0.567 5.117 4.550 0.000 0.000 0.335 298 Y C 1.698 177.685 175.900 0.145 0.000 1.046 298 Y CA -0.878 57.307 58.100 0.141 0.000 1.198 298 Y CB 1.021 39.613 38.460 0.219 0.000 1.182 298 Y HN 0.111 nan 8.280 nan 0.000 0.502 299 R N 0.373 121.061 120.500 0.313 0.000 2.254 299 R HA 0.108 4.448 4.340 0.000 0.000 0.193 299 R C 0.110 176.523 176.300 0.187 0.000 0.929 299 R CA 0.807 57.027 56.100 0.201 0.000 1.038 299 R CB 0.451 30.834 30.300 0.138 0.000 1.009 299 R HN 0.744 nan 8.270 nan 0.000 0.512 300 T N -3.698 110.977 114.554 0.201 0.000 2.883 300 T HA 0.321 4.671 4.350 0.000 0.000 0.296 300 T C 0.935 175.661 174.700 0.043 0.000 1.117 300 T CA -0.843 61.322 62.100 0.109 0.000 1.006 300 T CB 1.616 70.514 68.868 0.050 0.000 1.191 300 T HN -0.132 nan 8.240 nan 0.000 0.508 301 L N 0.196 121.351 121.223 -0.113 0.000 2.083 301 L HA -0.036 4.304 4.340 0.000 0.000 0.209 301 L C 2.619 179.114 176.870 -0.625 0.000 1.083 301 L CA 1.430 55.979 54.840 -0.486 0.000 0.752 301 L CB -0.648 41.188 42.059 -0.372 0.000 0.899 301 L HN 0.736 nan 8.230 nan 0.000 0.433 302 E N 0.248 120.268 120.200 -0.300 0.000 2.267 302 E HA -0.214 4.136 4.350 0.000 0.000 0.197 302 E C 1.983 178.466 176.600 -0.196 0.000 0.998 302 E CA 0.828 57.097 56.400 -0.218 0.000 0.830 302 E CB -0.091 29.554 29.700 -0.091 0.000 0.751 302 E HN 0.451 nan 8.360 nan 0.000 0.491 303 E N -0.764 119.345 120.200 -0.152 0.000 2.204 303 E HA -0.149 4.201 4.350 0.000 0.000 0.194 303 E C 1.083 177.611 176.600 -0.120 0.000 0.989 303 E CA 1.136 57.522 56.400 -0.023 0.000 0.824 303 E CB -0.011 29.801 29.700 0.188 0.000 0.756 303 E HN 0.507 nan 8.360 nan 0.000 0.477 304 F N -1.332 118.359 119.950 -0.432 0.000 2.817 304 F HA 0.334 4.861 4.527 0.000 0.000 0.333 304 F C 0.577 176.170 175.800 -0.345 0.000 1.085 304 F CA -0.823 56.871 58.000 -0.509 0.000 1.170 304 F CB -0.062 38.368 39.000 -0.951 0.000 1.066 304 F HN -0.342 nan 8.300 nan 0.000 0.564 305 R N 1.999 122.119 120.500 -0.635 0.000 2.502 305 R HA 0.311 4.651 4.340 0.000 0.000 0.292 305 R C 1.328 177.424 176.300 -0.340 0.000 0.998 305 R CA 1.358 57.160 56.100 -0.497 0.000 1.056 305 R CB -0.077 29.963 30.300 -0.434 0.000 0.939 305 R HN 0.748 nan 8.270 nan 0.000 0.411 306 G N 4.179 112.690 108.800 -0.481 0.000 2.166 306 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 306 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 306 G C 0.584 175.389 174.900 -0.159 0.000 0.986 306 G CA 0.303 45.065 45.100 -0.562 0.000 0.683 306 G HN 0.655 nan 8.290 nan 0.000 0.527 307 R N -0.148 120.281 120.500 -0.117 0.000 2.426 307 R HA 0.255 4.595 4.340 0.000 0.000 0.263 307 R C 1.148 177.442 176.300 -0.010 0.000 0.961 307 R CA 0.175 56.263 56.100 -0.019 0.000 1.086 307 R CB 0.088 30.399 30.300 0.019 0.000 1.186 307 R HN 0.529 nan 8.270 nan 0.000 0.537 308 V N 2.303 122.185 119.914 -0.054 0.000 2.720 308 V HA -0.084 4.037 4.120 0.000 0.000 0.307 308 V C 0.165 176.261 176.094 0.004 0.000 1.071 308 V CA 0.365 62.644 62.300 -0.035 0.000 1.199 308 V CB 0.269 32.054 31.823 -0.062 0.000 0.900 308 V HN 0.209 nan 8.190 nan 0.000 0.494 309 K N 4.966 125.379 120.400 0.021 0.000 2.143 309 K HA 0.485 4.805 4.320 0.000 0.000 0.272 309 K C 0.155 176.769 176.600 0.024 0.000 1.001 309 K CA -0.217 56.088 56.287 0.031 0.000 0.915 309 K CB 1.352 33.878 32.500 0.042 0.000 1.047 309 K HN 0.896 nan 8.250 nan 0.000 0.458 310 T N -0.791 113.777 114.554 0.023 0.000 2.948 310 T HA 0.566 4.916 4.350 0.000 0.000 0.285 310 T C 0.478 175.191 174.700 0.022 0.000 1.019 310 T CA -0.886 61.227 62.100 0.021 0.000 1.013 310 T CB 0.775 69.654 68.868 0.018 0.000 1.117 310 T HN 0.344 nan 8.240 nan 0.000 0.533 311 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 61.312 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