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 1h1c_1_D DATA FIRST_RESID 7 DATA SEQUENCE IAKRAYPYET EKRDKTYLAL NENPFPFPED LVDEVFRRLN SDALRIYYDS DATA SEQUENCE PDEELIEKIL SYLDTDFLSK NNVSVGNGAD EIIYVXXLXF DRSVFFPPTY DATA SEQUENCE SCYRIFAKAV GAKFLEVPLT KDLRIPEVNV GEGDVVFIPN PNNPTGHVFE DATA SEQUENCE REEIERILKT GAFVALDEAY YEFHGESYVD FLKKYENLAV IRTFSKAFSL DATA SEQUENCE AAQRVGYVVA SEKFIDAYNR VRLPFNVSYV SQXFAKVALD HREIFEERTK DATA SEQUENCE FIVEERERXK SALREXGYRI TDSRGNFVFV FXEKEEKERL LEHLRTKNVA DATA SEQUENCE VRSFREGVRI TIGKREENDX ILRELEVFK 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.140 176.117 0.038 0.000 1.063 7 I CA 0.000 61.320 61.300 0.033 0.000 1.566 7 I CB 0.000 38.021 38.000 0.035 0.000 1.214 8 A N 4.323 127.165 122.820 0.038 0.000 2.238 8 A HA 0.145 4.464 4.320 -0.002 0.000 0.208 8 A C 0.764 178.379 177.584 0.053 0.000 1.177 8 A CA 0.724 52.785 52.037 0.041 0.000 0.804 8 A CB 0.057 19.077 19.000 0.034 0.000 0.823 8 A HN 0.340 nan 8.150 nan 0.000 0.482 9 K N 1.019 121.455 120.400 0.061 0.000 2.347 9 K HA 0.293 4.611 4.320 -0.002 0.000 0.262 9 K C 0.419 177.075 176.600 0.093 0.000 1.052 9 K CA -0.462 55.874 56.287 0.082 0.000 0.946 9 K CB 1.231 33.782 32.500 0.084 0.000 1.220 9 K HN 0.327 nan 8.250 nan 0.000 0.450 10 R N 1.416 121.980 120.500 0.107 0.000 2.113 10 R HA -0.121 4.218 4.340 -0.002 0.000 0.231 10 R C 1.148 177.515 176.300 0.111 0.000 1.129 10 R CA 1.677 57.841 56.100 0.106 0.000 0.915 10 R CB -0.822 29.553 30.300 0.125 0.000 0.837 10 R HN 0.554 nan 8.270 nan 0.000 0.430 11 A N -2.596 120.328 122.820 0.173 0.000 3.434 11 A HA 0.606 4.925 4.320 -0.002 0.000 0.247 11 A C -0.992 176.747 177.584 0.259 0.000 1.075 11 A CA -0.518 51.594 52.037 0.124 0.000 0.737 11 A CB -0.008 18.980 19.000 -0.020 0.000 1.412 11 A HN 0.393 nan 8.150 nan 0.000 0.691 12 Y N -0.565 119.762 120.300 0.046 0.000 3.059 12 Y HA -0.135 4.414 4.550 -0.002 0.000 0.171 12 Y C -1.792 174.147 175.900 0.064 0.000 1.717 12 Y CA 0.113 58.241 58.100 0.046 0.000 1.069 12 Y CB -2.310 36.182 38.460 0.052 0.000 1.470 12 Y HN 0.619 nan 8.280 nan 0.000 0.414 13 P HA 0.102 nan 4.420 nan 0.000 0.273 13 P C -0.736 176.661 177.300 0.161 0.000 1.250 13 P CA -0.299 62.877 63.100 0.126 0.000 0.793 13 P CB 0.869 32.604 31.700 0.058 0.000 1.011 14 Y N 0.418 120.748 120.300 0.050 0.000 2.341 14 Y HA 0.347 4.896 4.550 -0.002 0.000 0.340 14 Y C -0.170 175.744 175.900 0.023 0.000 0.997 14 Y CA -0.220 57.906 58.100 0.043 0.000 1.149 14 Y CB 0.932 39.417 38.460 0.042 0.000 1.171 14 Y HN 0.354 nan 8.280 nan 0.000 0.494 15 E N 2.886 122.754 120.200 -0.554 0.000 2.356 15 E HA 0.329 4.678 4.350 -0.002 0.000 0.275 15 E C -1.205 175.071 176.600 -0.541 0.000 0.904 15 E CA -1.124 55.012 56.400 -0.440 0.000 0.757 15 E CB 1.942 31.521 29.700 -0.202 0.000 1.232 15 E HN 0.616 nan 8.360 nan 0.000 0.442 16 T N -0.436 113.891 114.554 -0.379 0.000 2.795 16 T HA 0.309 4.658 4.350 -0.002 0.000 0.282 16 T C 0.135 174.741 174.700 -0.157 0.000 0.980 16 T CA -1.089 60.852 62.100 -0.264 0.000 1.012 16 T CB 1.262 70.027 68.868 -0.172 0.000 0.936 16 T HN 0.181 nan 8.240 nan 0.000 0.457 17 E N 2.068 122.192 120.200 -0.126 0.000 2.437 17 E HA 0.075 4.423 4.350 -0.002 0.000 0.263 17 E C -0.012 176.529 176.600 -0.099 0.000 1.030 17 E CA 0.180 56.527 56.400 -0.089 0.000 0.934 17 E CB 0.667 30.325 29.700 -0.069 0.000 0.943 17 E HN 0.648 nan 8.360 nan 0.000 0.444 18 K N 2.947 123.304 120.400 -0.071 0.000 2.901 18 K HA 0.133 4.451 4.320 -0.002 0.000 0.199 18 K C -0.231 176.332 176.600 -0.062 0.000 1.140 18 K CA -0.320 55.926 56.287 -0.069 0.000 1.030 18 K CB 0.486 32.957 32.500 -0.047 0.000 1.437 18 K HN 0.335 nan 8.250 nan 0.000 0.552 19 R N 0.589 121.003 120.500 -0.142 0.000 2.523 19 R HA 0.007 4.346 4.340 -0.002 0.000 0.281 19 R C -0.475 175.795 176.300 -0.050 0.000 0.969 19 R CA 0.214 56.208 56.100 -0.177 0.000 1.093 19 R CB 0.341 30.206 30.300 -0.725 0.000 0.917 19 R HN 0.181 nan 8.270 nan 0.000 0.408 20 D N 1.714 122.166 120.400 0.087 0.000 2.398 20 D HA -0.022 4.617 4.640 -0.002 0.000 0.247 20 D C 0.993 177.325 176.300 0.054 0.000 1.227 20 D CA -0.361 53.672 54.000 0.056 0.000 0.980 20 D CB 0.937 41.773 40.800 0.060 0.000 1.106 20 D HN 0.432 nan 8.370 nan 0.000 0.493 21 K N -0.000 120.417 120.400 0.029 0.000 1.991 21 K HA -0.098 4.221 4.320 -0.002 0.000 0.212 21 K C 0.350 176.982 176.600 0.054 0.000 1.049 21 K CA 1.404 57.707 56.287 0.026 0.000 0.932 21 K CB -0.626 31.881 32.500 0.012 0.000 0.717 21 K HN 0.220 nan 8.250 nan 0.000 0.441 22 T N 1.271 115.856 114.554 0.052 0.000 2.747 22 T HA 0.141 4.490 4.350 -0.002 0.000 0.301 22 T C -1.324 173.433 174.700 0.095 0.000 0.952 22 T CA -0.220 61.913 62.100 0.054 0.000 0.983 22 T CB -0.082 68.793 68.868 0.010 0.000 0.930 22 T HN 0.118 nan 8.240 nan 0.000 0.494 23 Y N 4.328 124.610 120.300 -0.030 0.000 2.356 23 Y HA 0.467 5.016 4.550 -0.002 0.000 0.334 23 Y C -0.129 175.749 175.900 -0.036 0.000 0.958 23 Y CA -1.251 56.827 58.100 -0.036 0.000 1.196 23 Y CB 0.593 39.037 38.460 -0.027 0.000 1.137 23 Y HN 0.538 nan 8.280 nan 0.000 0.485 24 L N 5.618 126.627 121.223 -0.357 0.000 3.255 24 L HA 0.478 4.817 4.340 -0.002 0.000 0.293 24 L C 0.745 177.385 176.870 -0.382 0.000 1.302 24 L CA -0.001 54.678 54.840 -0.269 0.000 0.977 24 L CB 0.568 42.524 42.059 -0.172 0.000 1.390 24 L HN 0.708 nan 8.230 nan 0.000 0.588 25 A N 0.366 122.761 122.820 -0.709 0.000 2.637 25 A HA 0.629 4.948 4.320 -0.002 0.000 0.293 25 A C 0.712 178.114 177.584 -0.302 0.000 1.216 25 A CA 0.078 51.784 52.037 -0.551 0.000 0.956 25 A CB 0.166 18.767 19.000 -0.665 0.000 1.174 25 A HN 0.417 nan 8.150 nan 0.000 0.525 26 L N -1.036 120.103 121.223 -0.139 0.000 3.606 26 L HA 0.168 4.507 4.340 -0.002 0.000 0.336 26 L C -0.201 176.702 176.870 0.054 0.000 1.300 26 L CA -0.377 54.482 54.840 0.031 0.000 1.050 26 L CB 0.255 42.432 42.059 0.197 0.000 1.439 26 L HN 0.327 nan 8.230 nan 0.000 0.621 27 N N 1.457 120.150 118.700 -0.012 0.000 2.721 27 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 27 N C 0.011 175.599 175.510 0.131 0.000 1.072 27 N CA 1.059 54.138 53.050 0.049 0.000 0.710 27 N CB -0.931 37.602 38.487 0.076 0.000 0.993 27 N HN 0.586 nan 8.380 nan 0.000 0.547 28 E N 0.446 120.711 120.200 0.108 0.000 2.331 28 E HA 0.165 4.514 4.350 -0.002 0.000 0.272 28 E C 0.618 177.279 176.600 0.101 0.000 1.036 28 E CA -0.749 55.733 56.400 0.137 0.000 0.864 28 E CB 0.666 30.457 29.700 0.152 0.000 1.035 28 E HN 0.123 nan 8.360 nan 0.000 0.408 29 N N 3.668 122.453 118.700 0.141 0.000 2.454 29 N HA -0.027 4.711 4.740 -0.002 0.000 0.260 29 N C -1.450 174.081 175.510 0.035 0.000 1.218 29 N CA -1.177 51.940 53.050 0.111 0.000 0.904 29 N CB 0.842 39.465 38.487 0.227 0.000 1.065 29 N HN 0.333 nan 8.380 nan 0.000 0.462 30 P HA -0.095 nan 4.420 nan 0.000 0.217 30 P C 0.099 177.419 177.300 0.033 0.000 1.150 30 P CA 1.106 64.113 63.100 -0.154 0.000 0.832 30 P CB 0.082 31.534 31.700 -0.412 0.000 0.787 31 F N 2.515 122.514 119.950 0.080 0.000 2.396 31 F HA 0.336 4.861 4.527 -0.002 0.000 0.343 31 F C -1.445 174.412 175.800 0.095 0.000 1.104 31 F CA -3.134 54.893 58.000 0.045 0.000 1.161 31 F CB 0.477 39.474 39.000 -0.004 0.000 1.146 31 F HN -0.124 nan 8.300 nan 0.000 0.522 32 P HA -0.023 nan 4.420 nan 0.000 0.274 32 P C -0.628 176.827 177.300 0.258 0.000 1.237 32 P CA -0.289 62.945 63.100 0.223 0.000 0.793 32 P CB 0.782 32.568 31.700 0.143 0.000 0.977 33 F N 3.283 123.322 119.950 0.149 0.000 2.608 33 F HA 0.134 4.659 4.527 -0.002 0.000 0.380 33 F C -1.751 174.126 175.800 0.128 0.000 1.083 33 F CA -1.613 56.508 58.000 0.202 0.000 1.266 33 F CB -0.782 38.311 39.000 0.155 0.000 1.076 33 F HN 0.239 nan 8.300 nan 0.000 0.574 34 P HA -0.128 nan 4.420 nan 0.000 0.261 34 P C 0.203 177.387 177.300 -0.195 0.000 1.165 34 P CA 0.566 63.456 63.100 -0.351 0.000 0.759 34 P CB 0.530 31.930 31.700 -0.500 0.000 0.772 35 E N 3.084 123.233 120.200 -0.085 0.000 2.208 35 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 35 E C 1.217 177.811 176.600 -0.011 0.000 0.988 35 E CA 1.550 57.947 56.400 -0.005 0.000 0.828 35 E CB -0.292 29.399 29.700 -0.015 0.000 0.763 35 E HN 0.487 nan 8.360 nan 0.000 0.478 36 D N 0.214 120.572 120.400 -0.071 0.000 2.162 36 D HA -0.161 4.478 4.640 -0.002 0.000 0.203 36 D C 1.994 178.257 176.300 -0.061 0.000 0.967 36 D CA 0.585 54.549 54.000 -0.060 0.000 0.840 36 D CB -0.487 40.260 40.800 -0.088 0.000 0.972 36 D HN 0.317 nan 8.370 nan 0.000 0.482 37 L N 0.804 121.940 121.223 -0.145 0.000 2.191 37 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 37 L C 2.686 179.662 176.870 0.177 0.000 1.103 37 L CA 0.455 55.228 54.840 -0.110 0.000 0.769 37 L CB -0.277 41.576 42.059 -0.344 0.000 0.908 37 L HN -0.055 nan 8.230 nan 0.000 0.438 38 V N -0.379 119.699 119.914 0.273 0.000 2.427 38 V HA -0.254 3.864 4.120 -0.002 0.000 0.248 38 V C 2.043 178.255 176.094 0.197 0.000 1.051 38 V CA 1.726 64.272 62.300 0.410 0.000 1.048 38 V CB -0.481 31.557 31.823 0.358 0.000 0.666 38 V HN 0.446 nan 8.190 nan 0.000 0.456 39 D N -0.328 120.153 120.400 0.134 0.000 2.178 39 D HA -0.160 4.478 4.640 -0.002 0.000 0.202 39 D C 2.120 178.520 176.300 0.166 0.000 0.974 39 D CA 1.177 55.279 54.000 0.171 0.000 0.841 39 D CB 0.069 40.939 40.800 0.117 0.000 0.953 39 D HN 0.492 nan 8.370 nan 0.000 0.478 40 E N 1.122 121.369 120.200 0.078 0.000 2.017 40 E HA -0.163 4.185 4.350 -0.002 0.000 0.193 40 E C 2.264 178.860 176.600 -0.007 0.000 0.997 40 E CA 1.605 58.024 56.400 0.032 0.000 0.804 40 E CB -0.273 29.434 29.700 0.010 0.000 0.757 40 E HN 0.181 nan 8.360 nan 0.000 0.448 41 V N -0.418 119.454 119.914 -0.069 0.000 2.287 41 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 41 V C 2.308 178.337 176.094 -0.109 0.000 1.053 41 V CA 2.088 64.253 62.300 -0.224 0.000 1.027 41 V CB -1.240 30.202 31.823 -0.636 0.000 0.646 41 V HN 0.328 nan 8.190 nan 0.000 0.447 42 F N 2.294 122.146 119.950 -0.164 0.000 2.063 42 F HA -0.211 4.314 4.527 -0.003 0.000 0.298 42 F C 2.742 178.500 175.800 -0.070 0.000 1.109 42 F CA 2.701 60.644 58.000 -0.094 0.000 1.212 42 F CB -0.640 38.336 39.000 -0.040 0.000 0.973 42 F HN 0.101 nan 8.300 nan 0.000 0.480 43 R N 0.816 121.231 120.500 -0.142 0.000 2.081 43 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 43 R C 2.346 178.531 176.300 -0.191 0.000 1.131 43 R CA 1.743 57.702 56.100 -0.234 0.000 0.960 43 R CB -0.418 29.837 30.300 -0.074 0.000 0.856 43 R HN 0.338 nan 8.270 nan 0.000 0.436 44 R N 0.250 120.672 120.500 -0.129 0.000 2.119 44 R HA -0.007 4.332 4.340 -0.002 0.000 0.222 44 R C 0.864 177.105 176.300 -0.099 0.000 1.088 44 R CA -0.133 55.905 56.100 -0.103 0.000 0.984 44 R CB -0.546 29.700 30.300 -0.090 0.000 0.884 44 R HN 0.078 nan 8.270 nan 0.000 0.447 45 L N 2.602 123.751 121.223 -0.124 0.000 2.640 45 L HA -0.154 4.184 4.340 -0.002 0.000 0.300 45 L C -0.071 176.792 176.870 -0.012 0.000 1.259 45 L CA 0.953 55.764 54.840 -0.049 0.000 0.879 45 L CB -0.012 42.014 42.059 -0.054 0.000 1.125 45 L HN 0.064 nan 8.230 nan 0.000 0.507 46 N N 1.478 120.229 118.700 0.085 0.000 2.407 46 N HA 0.220 4.959 4.740 -0.002 0.000 0.277 46 N C 0.501 175.960 175.510 -0.084 0.000 0.995 46 N CA 0.216 53.244 53.050 -0.036 0.000 0.903 46 N CB 1.692 40.130 38.487 -0.082 0.000 1.218 46 N HN 0.635 nan 8.380 nan 0.000 0.487 47 S N 2.667 118.317 115.700 -0.082 0.000 2.419 47 S HA -0.171 4.298 4.470 -0.002 0.000 0.233 47 S C 0.615 175.144 174.600 -0.118 0.000 1.016 47 S CA 1.317 59.467 58.200 -0.082 0.000 0.974 47 S CB -0.289 62.873 63.200 -0.063 0.000 0.786 47 S HN 0.770 nan 8.310 nan 0.000 0.492 48 D N -0.419 119.899 120.400 -0.137 0.000 3.071 48 D HA 0.586 5.225 4.640 -0.002 0.000 0.259 48 D C 0.429 176.599 176.300 -0.218 0.000 1.331 48 D CA 0.353 54.265 54.000 -0.146 0.000 0.861 48 D CB 0.132 40.869 40.800 -0.105 0.000 1.059 48 D HN 0.328 nan 8.370 nan 0.000 0.486 49 A N -0.325 122.295 122.820 -0.335 0.000 2.377 49 A HA 0.204 4.523 4.320 -0.002 0.000 0.209 49 A C 1.508 178.747 177.584 -0.575 0.000 1.359 49 A CA -0.186 51.511 52.037 -0.567 0.000 1.026 49 A CB 0.078 18.453 19.000 -1.042 0.000 1.224 49 A HN 0.339 nan 8.150 nan 0.000 0.528 50 L N 0.389 121.385 121.223 -0.378 0.000 2.418 50 L HA 0.018 4.357 4.340 -0.002 0.000 0.218 50 L C 2.493 179.222 176.870 -0.235 0.000 1.125 50 L CA 1.018 55.706 54.840 -0.253 0.000 0.835 50 L CB -0.270 41.712 42.059 -0.129 0.000 0.953 50 L HN 0.534 nan 8.230 nan 0.000 0.454 51 R N 0.468 120.833 120.500 -0.225 0.000 2.200 51 R HA 0.139 4.477 4.340 -0.002 0.000 0.208 51 R C 0.907 177.046 176.300 -0.269 0.000 1.033 51 R CA 0.250 56.224 56.100 -0.209 0.000 1.000 51 R CB -0.258 29.954 30.300 -0.147 0.000 0.906 51 R HN 0.197 nan 8.270 nan 0.000 0.462 52 I N 0.730 121.141 120.570 -0.265 0.000 2.834 52 I HA 0.117 4.286 4.170 -0.002 0.000 0.305 52 I C -0.365 175.537 176.117 -0.358 0.000 1.008 52 I CA -1.204 59.957 61.300 -0.233 0.000 1.273 52 I CB 0.644 38.565 38.000 -0.131 0.000 1.432 52 I HN -0.092 nan 8.210 nan 0.000 0.557 53 Y N 3.181 123.356 120.300 -0.208 0.000 2.595 53 Y HA 0.168 4.717 4.550 -0.002 0.000 0.347 53 Y C -0.219 175.472 175.900 -0.348 0.000 1.025 53 Y CA -0.126 57.685 58.100 -0.482 0.000 1.295 53 Y CB -0.204 37.939 38.460 -0.528 0.000 1.147 53 Y HN 0.267 nan 8.280 nan 0.000 0.515 54 Y N 3.863 123.986 120.300 -0.295 0.000 2.402 54 Y HA 0.076 4.625 4.550 -0.002 0.000 0.333 54 Y C 0.528 176.461 175.900 0.055 0.000 1.076 54 Y CA -1.014 57.026 58.100 -0.099 0.000 1.299 54 Y CB 0.255 38.674 38.460 -0.069 0.000 1.197 54 Y HN 0.523 nan 8.280 nan 0.000 0.517 55 D N 4.041 124.217 120.400 -0.373 0.000 2.658 55 D HA -0.143 4.496 4.640 -0.002 0.000 0.230 55 D C 1.019 177.256 176.300 -0.105 0.000 1.118 55 D CA 0.581 54.481 54.000 -0.167 0.000 0.848 55 D CB 1.258 41.877 40.800 -0.302 0.000 1.160 55 D HN 0.774 nan 8.370 nan 0.000 0.497 56 S N 3.516 119.312 115.700 0.159 0.000 2.404 56 S HA -0.098 4.371 4.470 -0.002 0.000 0.216 56 S C -1.823 172.817 174.600 0.066 0.000 1.039 56 S CA 0.628 58.925 58.200 0.161 0.000 1.062 56 S CB -0.414 62.876 63.200 0.150 0.000 1.046 56 S HN 0.323 nan 8.310 nan 0.000 0.415 57 P HA 0.269 nan 4.420 nan 0.000 0.274 57 P C -1.146 176.144 177.300 -0.017 0.000 1.504 57 P CA -0.448 62.675 63.100 0.038 0.000 1.011 57 P CB 0.244 31.982 31.700 0.064 0.000 1.366 58 D N 1.968 122.340 120.400 -0.047 0.000 2.362 58 D HA -0.033 4.606 4.640 -0.002 0.000 0.242 58 D C 0.991 177.283 176.300 -0.014 0.000 1.132 58 D CA -0.260 53.685 54.000 -0.091 0.000 0.907 58 D CB 1.445 42.177 40.800 -0.113 0.000 1.195 58 D HN 0.263 nan 8.370 nan 0.000 0.429 59 E N 1.128 121.321 120.200 -0.013 0.000 2.086 59 E HA -0.307 4.042 4.350 -0.002 0.000 0.205 59 E C 1.584 178.195 176.600 0.018 0.000 1.027 59 E CA 2.042 58.446 56.400 0.007 0.000 0.830 59 E CB 0.124 29.830 29.700 0.009 0.000 0.751 59 E HN 0.615 nan 8.360 nan 0.000 0.456 60 E N -0.072 120.147 120.200 0.032 0.000 2.021 60 E HA -0.248 4.101 4.350 -0.002 0.000 0.200 60 E C 2.190 178.797 176.600 0.012 0.000 1.015 60 E CA 1.306 57.724 56.400 0.029 0.000 0.824 60 E CB -0.316 29.411 29.700 0.046 0.000 0.762 60 E HN 0.204 nan 8.360 nan 0.000 0.454 61 L N 1.529 122.759 121.223 0.011 0.000 1.978 61 L HA -0.247 4.092 4.340 -0.002 0.000 0.218 61 L C 2.137 178.995 176.870 -0.019 0.000 1.075 61 L CA 1.744 56.572 54.840 -0.019 0.000 0.767 61 L CB -0.592 41.455 42.059 -0.020 0.000 0.890 61 L HN 0.196 nan 8.230 nan 0.000 0.434 62 I N -0.295 120.275 120.570 0.001 0.000 2.399 62 I HA -0.276 3.893 4.170 -0.002 0.000 0.254 62 I C 2.475 178.591 176.117 -0.002 0.000 1.146 62 I CA 1.398 62.702 61.300 0.006 0.000 1.412 62 I CB -1.339 36.675 38.000 0.023 0.000 1.076 62 I HN 0.506 nan 8.210 nan 0.000 0.432 63 E N 0.892 121.093 120.200 0.001 0.000 2.033 63 E HA -0.147 4.202 4.350 -0.002 0.000 0.189 63 E C 2.025 178.627 176.600 0.004 0.000 0.979 63 E CA 0.729 57.131 56.400 0.004 0.000 0.802 63 E CB -0.078 29.628 29.700 0.009 0.000 0.763 63 E HN 0.436 nan 8.360 nan 0.000 0.449 64 K N 0.420 120.819 120.400 -0.001 0.000 2.442 64 K HA -0.035 4.284 4.320 -0.002 0.000 0.198 64 K C 1.866 178.470 176.600 0.007 0.000 1.042 64 K CA 0.605 56.894 56.287 0.003 0.000 0.958 64 K CB 0.139 32.631 32.500 -0.014 0.000 0.766 64 K HN 0.164 nan 8.250 nan 0.000 0.474 65 I N -0.131 120.424 120.570 -0.025 0.000 2.628 65 I HA -0.166 4.003 4.170 -0.002 0.000 0.255 65 I C 1.947 178.059 176.117 -0.008 0.000 1.119 65 I CA 0.246 61.505 61.300 -0.070 0.000 1.448 65 I CB 0.055 37.927 38.000 -0.214 0.000 1.133 65 I HN 0.065 nan 8.210 nan 0.000 0.438 66 L N 0.454 121.670 121.223 -0.013 0.000 2.042 66 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 66 L C 2.650 179.517 176.870 -0.005 0.000 1.076 66 L CA 1.955 56.784 54.840 -0.018 0.000 0.749 66 L CB -0.630 41.419 42.059 -0.017 0.000 0.893 66 L HN 0.150 nan 8.230 nan 0.000 0.432 67 S N -2.062 113.654 115.700 0.028 0.000 2.368 67 S HA -0.251 4.218 4.470 -0.002 0.000 0.224 67 S C 2.106 176.763 174.600 0.094 0.000 1.029 67 S CA 1.098 59.328 58.200 0.049 0.000 0.988 67 S CB -0.602 62.633 63.200 0.058 0.000 0.838 67 S HN 0.596 nan 8.310 nan 0.000 0.462 68 Y N 2.168 122.456 120.300 -0.020 0.000 2.165 68 Y HA -0.025 4.524 4.550 -0.002 0.000 0.286 68 Y C 1.840 177.745 175.900 0.009 0.000 1.155 68 Y CA 1.537 59.640 58.100 0.006 0.000 1.164 68 Y CB -0.659 37.786 38.460 -0.025 0.000 0.978 68 Y HN 0.266 nan 8.280 nan 0.000 0.513 69 L N 0.133 121.283 121.223 -0.122 0.000 2.265 69 L HA -0.182 4.157 4.340 -0.002 0.000 0.215 69 L C 0.393 177.168 176.870 -0.159 0.000 1.117 69 L CA 1.403 56.115 54.840 -0.213 0.000 0.782 69 L CB -0.860 41.127 42.059 -0.119 0.000 0.914 69 L HN 0.218 nan 8.230 nan 0.000 0.441 70 D N 0.899 121.248 120.400 -0.085 0.000 3.478 70 D HA -0.168 4.471 4.640 -0.002 0.000 0.219 70 D C 0.221 176.505 176.300 -0.026 0.000 1.143 70 D CA 1.004 54.981 54.000 -0.038 0.000 1.047 70 D CB -0.006 40.784 40.800 -0.017 0.000 0.820 70 D HN 0.576 nan 8.370 nan 0.000 0.393 71 T N -0.097 114.436 114.554 -0.035 0.000 2.597 71 T HA 0.597 4.946 4.350 -0.002 0.000 0.247 71 T C 0.231 174.954 174.700 0.038 0.000 0.894 71 T CA 0.230 62.342 62.100 0.020 0.000 1.250 71 T CB 1.274 70.044 68.868 -0.164 0.000 1.600 71 T HN 0.181 nan 8.240 nan 0.000 0.456 72 D N -0.425 120.029 120.400 0.090 0.000 2.520 72 D HA 0.055 4.694 4.640 -0.002 0.000 0.386 72 D C 0.418 176.814 176.300 0.161 0.000 1.267 72 D CA -0.103 53.963 54.000 0.110 0.000 0.958 72 D CB -0.357 40.530 40.800 0.145 0.000 1.462 72 D HN 0.548 nan 8.370 nan 0.000 0.438 73 F N 0.612 120.578 119.950 0.027 0.000 2.654 73 F HA 0.504 5.030 4.527 -0.002 0.000 0.303 73 F C -0.355 175.470 175.800 0.042 0.000 1.099 73 F CA -0.749 57.270 58.000 0.033 0.000 1.270 73 F CB 0.262 39.283 39.000 0.034 0.000 1.024 73 F HN -0.269 nan 8.300 nan 0.000 0.548 74 L N 1.215 122.200 121.223 -0.396 0.000 2.313 74 L HA 0.774 5.112 4.340 -0.002 0.000 0.268 74 L C 0.244 177.049 176.870 -0.109 0.000 1.010 74 L CA -0.474 54.191 54.840 -0.292 0.000 0.814 74 L CB 1.604 43.430 42.059 -0.389 0.000 1.304 74 L HN 0.414 nan 8.230 nan 0.000 0.441 75 S N -0.504 115.166 115.700 -0.050 0.000 2.755 75 S HA 0.383 4.852 4.470 -0.002 0.000 0.286 75 S C 0.484 175.089 174.600 0.009 0.000 1.207 75 S CA -0.775 57.418 58.200 -0.011 0.000 0.892 75 S CB 1.602 64.808 63.200 0.010 0.000 1.240 75 S HN 0.510 nan 8.310 nan 0.000 0.525 76 K N 0.876 121.287 120.400 0.018 0.000 2.059 76 K HA -0.135 4.184 4.320 -0.002 0.000 0.212 76 K C 0.786 177.412 176.600 0.044 0.000 1.050 76 K CA 2.134 58.438 56.287 0.028 0.000 0.927 76 K CB -0.693 31.821 32.500 0.023 0.000 0.714 76 K HN 0.503 nan 8.250 nan 0.000 0.447 77 N N 0.664 119.392 118.700 0.046 0.000 2.434 77 N HA -0.019 4.720 4.740 -0.002 0.000 0.196 77 N C 0.247 175.811 175.510 0.089 0.000 1.183 77 N CA 0.390 53.478 53.050 0.063 0.000 0.849 77 N CB 0.236 38.757 38.487 0.057 0.000 0.992 77 N HN 0.223 nan 8.380 nan 0.000 0.460 78 N N -1.272 117.478 118.700 0.085 0.000 2.332 78 N HA 0.127 4.866 4.740 -0.002 0.000 0.190 78 N C -0.541 175.051 175.510 0.137 0.000 1.117 78 N CA 0.164 53.279 53.050 0.109 0.000 0.883 78 N CB 1.106 39.624 38.487 0.051 0.000 1.089 78 N HN -0.103 nan 8.380 nan 0.000 0.480 79 V N -0.422 119.564 119.914 0.120 0.000 2.769 79 V HA 0.750 4.869 4.120 -0.002 0.000 0.312 79 V C -0.068 176.130 176.094 0.173 0.000 1.058 79 V CA -0.707 61.686 62.300 0.154 0.000 0.952 79 V CB 1.807 33.704 31.823 0.122 0.000 1.019 79 V HN 0.004 nan 8.190 nan 0.000 0.445 80 S N 1.128 116.965 115.700 0.227 0.000 2.588 80 S HA 0.728 5.197 4.470 -0.002 0.000 0.269 80 S C -1.390 173.404 174.600 0.323 0.000 1.157 80 S CA -0.272 58.091 58.200 0.272 0.000 0.824 80 S CB 1.979 65.416 63.200 0.394 0.000 1.126 80 S HN 0.726 nan 8.310 nan 0.000 0.464 81 V N 1.152 121.262 119.914 0.327 0.000 3.234 81 V HA 1.033 5.152 4.120 -0.002 0.000 0.317 81 V C 0.458 176.774 176.094 0.371 0.000 1.147 81 V CA 0.407 62.906 62.300 0.332 0.000 1.037 81 V CB 1.745 33.710 31.823 0.236 0.000 1.148 81 V HN 1.287 nan 8.190 nan 0.000 0.455 82 G N 0.578 109.566 108.800 0.313 0.000 2.677 82 G HA2 0.274 4.233 3.960 -0.002 0.000 0.291 82 G HA3 0.274 4.233 3.960 -0.002 0.000 0.291 82 G C -1.194 173.830 174.900 0.206 0.000 1.435 82 G CA -0.726 44.554 45.100 0.300 0.000 0.826 82 G HN 0.680 nan 8.290 nan 0.000 0.491 83 N N 0.423 119.217 118.700 0.157 0.000 3.127 83 N HA 0.461 5.200 4.740 -0.002 0.000 0.317 83 N C 0.667 176.243 175.510 0.111 0.000 1.242 83 N CA 1.287 54.401 53.050 0.107 0.000 1.203 83 N CB -0.608 37.915 38.487 0.060 0.000 1.462 83 N HN 1.554 nan 8.380 nan 0.000 0.546 84 G N -0.345 108.545 108.800 0.149 0.000 2.675 84 G HA2 0.002 3.960 3.960 -0.002 0.000 0.686 84 G HA3 0.002 3.960 3.960 -0.002 0.000 0.686 84 G C 0.712 175.715 174.900 0.171 0.000 1.215 84 G CA -0.363 44.830 45.100 0.156 0.000 0.777 84 G HN 0.556 nan 8.290 nan 0.000 0.638 85 A N 0.432 123.342 122.820 0.150 0.000 1.948 85 A HA -0.048 4.271 4.320 -0.002 0.000 0.220 85 A C 2.079 179.785 177.584 0.203 0.000 1.177 85 A CA 2.727 54.842 52.037 0.129 0.000 0.636 85 A CB -0.523 18.500 19.000 0.039 0.000 0.815 85 A HN 0.879 nan 8.150 nan 0.000 0.449 86 D N -0.688 119.856 120.400 0.241 0.000 2.116 86 D HA -0.197 4.442 4.640 -0.002 0.000 0.193 86 D C 1.906 178.403 176.300 0.327 0.000 0.998 86 D CA 1.624 55.865 54.000 0.402 0.000 0.836 86 D CB -0.301 40.767 40.800 0.446 0.000 0.951 86 D HN 0.727 nan 8.370 nan 0.000 0.449 87 E N -0.024 120.290 120.200 0.190 0.000 2.110 87 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 87 E C 2.202 178.983 176.600 0.301 0.000 0.988 87 E CA 0.692 57.182 56.400 0.151 0.000 0.804 87 E CB -0.091 29.673 29.700 0.106 0.000 0.745 87 E HN 0.306 nan 8.360 nan 0.000 0.458 88 I N 0.978 121.735 120.570 0.311 0.000 2.226 88 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 88 I C 2.210 178.558 176.117 0.384 0.000 1.100 88 I CA 0.466 61.962 61.300 0.326 0.000 1.374 88 I CB -0.308 37.798 38.000 0.177 0.000 1.057 88 I HN 0.218 nan 8.210 nan 0.000 0.413 89 I N 0.432 121.247 120.570 0.408 0.000 2.090 89 I HA -0.333 3.836 4.170 -0.002 0.000 0.236 89 I C 2.541 178.901 176.117 0.404 0.000 1.064 89 I CA 1.800 63.370 61.300 0.451 0.000 1.324 89 I CB -1.531 36.730 38.000 0.436 0.000 1.044 89 I HN 0.206 nan 8.210 nan 0.000 0.399 90 Y N 1.881 122.297 120.300 0.194 0.000 1.967 90 Y HA -0.287 4.262 4.550 -0.002 0.000 0.260 90 Y C 1.831 177.787 175.900 0.093 0.000 1.181 90 Y CA 2.308 60.413 58.100 0.009 0.000 1.097 90 Y CB -0.595 37.718 38.460 -0.244 0.000 0.934 90 Y HN 0.070 nan 8.280 nan 0.000 0.492 97 D N 0.684 121.222 120.400 0.229 0.000 2.117 97 D HA -0.086 4.553 4.640 -0.002 0.000 0.197 97 D C 0.483 176.863 176.300 0.132 0.000 0.987 97 D CA 1.732 55.813 54.000 0.134 0.000 0.829 97 D CB 0.323 41.189 40.800 0.111 0.000 0.961 97 D HN 0.453 nan 8.370 nan 0.000 0.460 98 R N -0.818 119.775 120.500 0.156 0.000 2.626 98 R HA 0.468 4.807 4.340 -0.002 0.000 0.274 98 R C -1.462 174.920 176.300 0.136 0.000 1.031 98 R CA -0.558 55.616 56.100 0.124 0.000 0.898 98 R CB 1.701 32.038 30.300 0.061 0.000 1.222 98 R HN -0.131 nan 8.270 nan 0.000 0.455 99 S N 1.440 117.251 115.700 0.186 0.000 2.593 99 S HA 0.621 5.090 4.470 -0.002 0.000 0.297 99 S C -1.470 173.201 174.600 0.118 0.000 1.112 99 S CA -0.604 57.742 58.200 0.244 0.000 1.043 99 S CB 1.873 65.353 63.200 0.468 0.000 1.054 99 S HN 0.393 nan 8.310 nan 0.000 0.516 100 V N 4.819 124.756 119.914 0.038 0.000 2.711 100 V HA 0.814 4.933 4.120 -0.002 0.000 0.304 100 V C -1.896 173.967 176.094 -0.384 0.000 1.097 100 V CA -0.711 61.426 62.300 -0.272 0.000 0.906 100 V CB 1.015 32.682 31.823 -0.259 0.000 1.015 100 V HN 0.829 nan 8.190 nan 0.000 0.427 101 F N 4.225 123.892 119.950 -0.471 0.000 2.675 101 F HA 0.883 5.408 4.527 -0.002 0.000 0.324 101 F C -1.510 173.768 175.800 -0.871 0.000 1.106 101 F CA -1.690 55.900 58.000 -0.683 0.000 0.970 101 F CB 1.515 40.379 39.000 -0.227 0.000 1.385 101 F HN 0.312 nan 8.300 nan 0.000 0.489 102 F N 1.650 121.839 119.950 0.398 0.000 2.513 102 F HA 0.490 5.016 4.527 -0.002 0.000 0.358 102 F C -2.612 173.388 175.800 0.333 0.000 1.118 102 F CA -2.549 55.623 58.000 0.287 0.000 1.037 102 F CB 1.084 40.201 39.000 0.194 0.000 1.276 102 F HN 0.145 nan 8.300 nan 0.000 0.446 103 P HA 0.034 nan 4.420 nan 0.000 0.267 103 P C -2.604 174.864 177.300 0.279 0.000 1.200 103 P CA -1.172 62.132 63.100 0.339 0.000 0.772 103 P CB 0.345 32.223 31.700 0.296 0.000 0.855 104 P HA 0.129 nan 4.420 nan 0.000 0.284 104 P C -0.222 177.136 177.300 0.096 0.000 1.343 104 P CA 0.332 63.485 63.100 0.088 0.000 0.826 104 P CB 0.517 32.179 31.700 -0.063 0.000 0.956 105 T N 2.798 117.452 114.554 0.168 0.000 2.718 105 T HA 0.275 4.624 4.350 -0.002 0.000 0.267 105 T C -0.938 173.814 174.700 0.087 0.000 0.957 105 T CA -0.590 61.646 62.100 0.227 0.000 1.025 105 T CB 0.311 69.457 68.868 0.464 0.000 1.355 105 T HN 0.119 nan 8.240 nan 0.000 0.572 106 Y N 2.114 122.308 120.300 -0.176 0.000 2.721 106 Y HA 0.139 4.687 4.550 -0.002 0.000 0.329 106 Y C 1.781 177.375 175.900 -0.510 0.000 1.211 106 Y CA 0.090 57.880 58.100 -0.516 0.000 1.512 106 Y CB 0.358 38.111 38.460 -1.179 0.000 1.249 106 Y HN 0.631 nan 8.280 nan 0.000 0.549 107 S N 1.797 117.187 115.700 -0.517 0.000 2.447 107 S HA -0.162 4.307 4.470 -0.002 0.000 0.233 107 S C 1.844 175.958 174.600 -0.810 0.000 1.006 107 S CA 1.040 58.958 58.200 -0.469 0.000 0.957 107 S CB -0.885 62.178 63.200 -0.228 0.000 0.773 107 S HN 0.759 nan 8.310 nan 0.000 0.507 108 C N 0.896 119.288 119.300 -1.514 0.000 2.522 108 C HA 0.220 4.678 4.460 -0.002 0.000 0.271 108 C C 1.963 176.195 174.990 -1.262 0.000 1.425 108 C CA -0.316 57.747 59.018 -1.591 0.000 1.751 108 C CB -1.889 24.605 27.740 -2.077 0.000 1.775 108 C HN 0.578 nan 8.230 nan 0.000 0.557 109 Y N 1.218 120.899 120.300 -1.032 0.000 2.200 109 Y HA -0.105 4.444 4.550 -0.002 0.000 0.290 109 Y C 2.648 177.912 175.900 -1.060 0.000 1.137 109 Y CA 1.356 58.795 58.100 -1.102 0.000 1.163 109 Y CB -0.800 36.720 38.460 -1.567 0.000 0.988 109 Y HN 0.332 nan 8.280 nan 0.000 0.518 110 R N 1.058 121.085 120.500 -0.789 0.000 2.073 110 R HA -0.098 4.240 4.340 -0.002 0.000 0.229 110 R C 2.260 178.242 176.300 -0.531 0.000 1.120 110 R CA 1.716 57.507 56.100 -0.515 0.000 0.967 110 R CB -0.632 29.570 30.300 -0.163 0.000 0.862 110 R HN 0.504 nan 8.270 nan 0.000 0.436 111 I N -1.628 118.683 120.570 -0.432 0.000 2.252 111 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 111 I C 1.641 177.679 176.117 -0.132 0.000 1.102 111 I CA 1.353 62.433 61.300 -0.367 0.000 1.385 111 I CB -0.418 37.514 38.000 -0.113 0.000 1.064 111 I HN 0.126 nan 8.210 nan 0.000 0.414 112 F N 1.702 121.509 119.950 -0.239 0.000 2.171 112 F HA -0.135 4.391 4.527 -0.002 0.000 0.300 112 F C 2.892 178.556 175.800 -0.225 0.000 1.090 112 F CA 0.546 58.467 58.000 -0.132 0.000 1.293 112 F CB -0.249 38.722 39.000 -0.049 0.000 1.013 112 F HN 0.232 nan 8.300 nan 0.000 0.486 113 A N 0.400 123.157 122.820 -0.105 0.000 1.877 113 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 113 A C 2.218 179.713 177.584 -0.150 0.000 1.186 113 A CA 1.319 53.263 52.037 -0.156 0.000 0.620 113 A CB -0.415 18.374 19.000 -0.351 0.000 0.822 113 A HN 0.122 nan 8.150 nan 0.000 0.443 114 K N -0.116 120.115 120.400 -0.281 0.000 2.025 114 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 114 K C 2.354 178.888 176.600 -0.109 0.000 1.049 114 K CA 1.284 57.446 56.287 -0.208 0.000 0.933 114 K CB -0.934 31.253 32.500 -0.522 0.000 0.714 114 K HN 0.428 nan 8.250 nan 0.000 0.438 115 A N 1.668 124.435 122.820 -0.088 0.000 1.884 115 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 115 A C 2.191 179.758 177.584 -0.028 0.000 1.197 115 A CA 2.470 54.509 52.037 0.003 0.000 0.637 115 A CB -0.932 18.138 19.000 0.116 0.000 0.827 115 A HN 0.214 nan 8.150 nan 0.000 0.450 116 V N -2.738 117.109 119.914 -0.110 0.000 3.602 116 V HA 0.481 4.600 4.120 -0.002 0.000 0.289 116 V C 1.286 177.342 176.094 -0.063 0.000 1.265 116 V CA 0.523 62.731 62.300 -0.152 0.000 1.202 116 V CB -1.296 30.328 31.823 -0.332 0.000 1.012 116 V HN 1.582 nan 8.190 nan 0.000 0.431 117 G N 0.125 108.912 108.800 -0.022 0.000 2.296 117 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.282 117 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.282 117 G C 0.494 175.426 174.900 0.053 0.000 1.014 117 G CA 0.714 45.828 45.100 0.023 0.000 0.812 117 G HN 1.600 nan 8.290 nan 0.000 0.508 118 A N -0.856 122.002 122.820 0.062 0.000 2.267 118 A HA 0.708 5.027 4.320 -0.002 0.000 0.271 118 A C 0.685 178.398 177.584 0.214 0.000 1.131 118 A CA -0.092 52.011 52.037 0.110 0.000 0.818 118 A CB 0.536 19.594 19.000 0.098 0.000 1.118 118 A HN 0.212 nan 8.150 nan 0.000 0.501 119 K N 0.016 120.530 120.400 0.190 0.000 2.130 119 K HA 0.582 4.901 4.320 -0.002 0.000 0.268 119 K C -1.189 175.570 176.600 0.266 0.000 0.983 119 K CA 0.037 56.420 56.287 0.160 0.000 0.893 119 K CB 0.909 33.448 32.500 0.065 0.000 1.066 119 K HN 0.624 nan 8.250 nan 0.000 0.450 120 F N -0.238 119.693 119.950 -0.032 0.000 2.615 120 F HA 0.426 4.952 4.527 -0.002 0.000 0.312 120 F C -1.376 174.284 175.800 -0.233 0.000 1.119 120 F CA -1.194 56.734 58.000 -0.120 0.000 0.979 120 F CB 1.125 40.087 39.000 -0.064 0.000 1.266 120 F HN 0.242 nan 8.300 nan 0.000 0.444 121 L N 3.945 125.012 121.223 -0.260 0.000 2.265 121 L HA 0.500 4.839 4.340 -0.002 0.000 0.289 121 L C -0.816 175.794 176.870 -0.432 0.000 1.033 121 L CA -0.190 54.462 54.840 -0.313 0.000 0.814 121 L CB 1.366 43.301 42.059 -0.206 0.000 1.203 121 L HN 0.851 nan 8.230 nan 0.000 0.423 122 E N 4.222 124.237 120.200 -0.309 0.000 2.151 122 E HA 0.460 4.809 4.350 -0.002 0.000 0.275 122 E C -1.320 175.258 176.600 -0.038 0.000 0.936 122 E CA -0.562 55.710 56.400 -0.214 0.000 0.777 122 E CB 2.676 32.373 29.700 -0.006 0.000 1.108 122 E HN 0.319 nan 8.360 nan 0.000 0.401 123 V N 5.279 125.237 119.914 0.074 0.000 2.559 123 V HA 0.210 4.329 4.120 -0.002 0.000 0.289 123 V C -2.415 173.856 176.094 0.295 0.000 1.036 123 V CA -1.955 60.459 62.300 0.190 0.000 0.887 123 V CB 1.619 33.585 31.823 0.239 0.000 1.022 123 V HN 0.589 nan 8.190 nan 0.000 0.442 124 P HA 0.064 nan 4.420 nan 0.000 0.267 124 P C -0.083 177.340 177.300 0.204 0.000 1.195 124 P CA 0.219 63.449 63.100 0.216 0.000 0.773 124 P CB 0.619 32.410 31.700 0.151 0.000 0.837 125 L N 0.863 122.207 121.223 0.201 0.000 2.466 125 L HA 0.203 4.542 4.340 -0.002 0.000 0.257 125 L C 1.164 178.083 176.870 0.081 0.000 1.189 125 L CA -0.430 54.495 54.840 0.140 0.000 0.813 125 L CB -0.128 42.043 42.059 0.186 0.000 1.118 125 L HN 0.369 nan 8.230 nan 0.000 0.471 126 T N -0.168 114.414 114.554 0.046 0.000 2.734 126 T HA -0.023 4.326 4.350 -0.002 0.000 0.314 126 T C 1.146 175.854 174.700 0.013 0.000 1.057 126 T CA -0.327 61.788 62.100 0.024 0.000 1.047 126 T CB 0.404 69.279 68.868 0.011 0.000 0.991 126 T HN 0.488 nan 8.240 nan 0.000 0.540 127 K N 0.846 121.246 120.400 0.000 0.000 2.280 127 K HA -0.091 4.227 4.320 -0.002 0.000 0.202 127 K C 1.113 177.687 176.600 -0.043 0.000 1.047 127 K CA 1.194 57.470 56.287 -0.019 0.000 0.942 127 K CB 0.008 32.493 32.500 -0.026 0.000 0.739 127 K HN 0.642 nan 8.250 nan 0.000 0.457 128 D N 0.958 121.334 120.400 -0.041 0.000 2.895 128 D HA 0.014 4.652 4.640 -0.002 0.000 0.258 128 D C -0.343 175.895 176.300 -0.103 0.000 1.311 128 D CA -0.387 53.575 54.000 -0.063 0.000 0.843 128 D CB 0.148 40.925 40.800 -0.039 0.000 1.055 128 D HN -0.150 nan 8.370 nan 0.000 0.486 129 L N -0.009 121.130 121.223 -0.139 0.000 3.829 129 L HA -0.273 4.066 4.340 -0.002 0.000 0.440 129 L C 0.236 177.083 176.870 -0.038 0.000 1.192 129 L CA 0.902 55.587 54.840 -0.258 0.000 0.848 129 L CB -2.146 39.386 42.059 -0.880 0.000 1.744 129 L HN 0.434 nan 8.230 nan 0.000 0.920 130 R N -0.067 120.471 120.500 0.064 0.000 2.589 130 R HA 0.615 4.954 4.340 -0.002 0.000 0.293 130 R C 0.298 176.648 176.300 0.084 0.000 0.963 130 R CA -1.036 55.142 56.100 0.131 0.000 0.905 130 R CB 1.003 31.337 30.300 0.056 0.000 1.144 130 R HN 0.209 nan 8.270 nan 0.000 0.459 131 I N 6.585 127.169 120.570 0.024 0.000 2.662 131 I HA 0.044 4.212 4.170 -0.002 0.000 0.285 131 I C -1.498 174.473 176.117 -0.243 0.000 1.161 131 I CA -1.153 59.964 61.300 -0.304 0.000 1.415 131 I CB 0.360 38.060 38.000 -0.499 0.000 1.385 131 I HN 0.421 nan 8.210 nan 0.000 0.552 132 P HA 0.091 nan 4.420 nan 0.000 0.274 132 P C -0.517 176.731 177.300 -0.086 0.000 1.246 132 P CA -0.431 62.608 63.100 -0.101 0.000 0.795 132 P CB 0.770 32.464 31.700 -0.012 0.000 1.006 133 E N 0.333 120.517 120.200 -0.027 0.000 2.257 133 E HA 0.255 4.604 4.350 -0.002 0.000 0.278 133 E C -0.186 176.427 176.600 0.022 0.000 1.049 133 E CA -0.155 56.239 56.400 -0.011 0.000 0.876 133 E CB 0.491 30.189 29.700 -0.004 0.000 1.035 133 E HN 0.273 nan 8.360 nan 0.000 0.419 134 V N 0.940 120.874 119.914 0.034 0.000 2.962 134 V HA 0.449 4.567 4.120 -0.002 0.000 0.313 134 V C -0.126 175.991 176.094 0.037 0.000 1.099 134 V CA -1.191 61.147 62.300 0.064 0.000 0.971 134 V CB 2.109 34.026 31.823 0.157 0.000 1.028 134 V HN 0.603 nan 8.190 nan 0.000 0.430 135 N N 2.072 120.787 118.700 0.025 0.000 2.521 135 N HA 0.561 5.300 4.740 -0.002 0.000 0.236 135 N C -0.527 174.987 175.510 0.008 0.000 1.067 135 N CA -0.288 52.768 53.050 0.011 0.000 0.939 135 N CB 1.096 39.585 38.487 0.002 0.000 1.201 135 N HN 0.945 nan 8.380 nan 0.000 0.511 136 V N 0.256 120.176 119.914 0.010 0.000 3.167 136 V HA 1.029 5.148 4.120 -0.002 0.000 0.310 136 V C 0.276 176.370 176.094 -0.000 0.000 1.207 136 V CA -0.347 61.954 62.300 0.002 0.000 1.059 136 V CB 1.408 33.236 31.823 0.008 0.000 1.079 136 V HN 0.615 nan 8.190 nan 0.000 0.446 137 G N -0.281 108.516 108.800 -0.005 0.000 2.392 137 G HA2 0.331 4.290 3.960 -0.002 0.000 0.260 137 G HA3 0.331 4.290 3.960 -0.002 0.000 0.260 137 G C -1.126 173.779 174.900 0.009 0.000 1.226 137 G CA -0.588 44.512 45.100 -0.000 0.000 0.913 137 G HN 0.853 nan 8.290 nan 0.000 0.483 138 E N 0.600 120.815 120.200 0.024 0.000 2.534 138 E HA 0.330 4.679 4.350 -0.002 0.000 0.264 138 E C 1.288 177.927 176.600 0.064 0.000 0.981 138 E CA 1.982 58.413 56.400 0.051 0.000 0.948 138 E CB 0.737 30.469 29.700 0.052 0.000 0.934 138 E HN 1.836 nan 8.360 nan 0.000 0.459 139 G N 4.346 113.212 108.800 0.110 0.000 2.659 139 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.212 139 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.212 139 G C 0.155 175.135 174.900 0.133 0.000 1.226 139 G CA 0.120 45.307 45.100 0.144 0.000 0.739 139 G HN 0.572 nan 8.290 nan 0.000 0.528 140 D N 0.371 120.786 120.400 0.024 0.000 2.354 140 D HA 0.432 5.071 4.640 -0.002 0.000 0.238 140 D C 0.025 176.155 176.300 -0.284 0.000 1.250 140 D CA 0.783 54.748 54.000 -0.057 0.000 0.911 140 D CB 2.125 42.891 40.800 -0.058 0.000 1.163 140 D HN 0.680 nan 8.370 nan 0.000 0.456 141 V N 1.152 120.858 119.914 -0.346 0.000 2.567 141 V HA 0.250 4.369 4.120 -0.002 0.000 0.298 141 V C -1.125 174.704 176.094 -0.441 0.000 1.047 141 V CA -0.676 61.235 62.300 -0.647 0.000 0.880 141 V CB 1.757 33.021 31.823 -0.931 0.000 1.009 141 V HN 0.284 nan 8.190 nan 0.000 0.429 142 V N 8.168 127.838 119.914 -0.406 0.000 2.350 142 V HA 0.608 4.727 4.120 -0.002 0.000 0.276 142 V C -0.707 175.155 176.094 -0.387 0.000 1.028 142 V CA -0.251 61.875 62.300 -0.290 0.000 0.860 142 V CB 1.202 32.965 31.823 -0.100 0.000 0.990 142 V HN 0.711 nan 8.190 nan 0.000 0.453 143 F N 7.487 127.312 119.950 -0.208 0.000 2.421 143 F HA 0.536 5.062 4.527 -0.002 0.000 0.358 143 F C 0.530 176.254 175.800 -0.127 0.000 1.115 143 F CA -0.247 57.574 58.000 -0.298 0.000 1.160 143 F CB 0.779 39.250 39.000 -0.883 0.000 1.123 143 F HN 0.322 nan 8.300 nan 0.000 0.508 144 I N 6.458 127.085 120.570 0.094 0.000 2.537 144 I HA 0.220 4.389 4.170 -0.002 0.000 0.276 144 I C -2.447 173.781 176.117 0.185 0.000 1.063 144 I CA -2.046 59.324 61.300 0.116 0.000 1.144 144 I CB 1.579 39.513 38.000 -0.110 0.000 1.252 144 I HN 0.269 nan 8.210 nan 0.000 0.480 145 P HA 0.117 nan 4.420 nan 0.000 0.280 145 P C -1.032 176.451 177.300 0.304 0.000 1.300 145 P CA -0.105 63.180 63.100 0.308 0.000 0.785 145 P CB 0.809 32.715 31.700 0.343 0.000 0.874 146 N N 4.687 123.496 118.700 0.182 0.000 2.491 146 N HA 0.383 5.122 4.740 -0.002 0.000 0.274 146 N C -2.782 172.773 175.510 0.076 0.000 1.023 146 N CA -2.557 50.566 53.050 0.122 0.000 0.902 146 N CB 1.023 39.560 38.487 0.082 0.000 1.267 146 N HN 0.083 nan 8.380 nan 0.000 0.503 147 P HA 0.016 nan 4.420 nan 0.000 0.264 147 P C -0.633 176.681 177.300 0.024 0.000 1.183 147 P CA 0.051 63.112 63.100 -0.065 0.000 0.763 147 P CB 0.400 32.077 31.700 -0.037 0.000 0.807 148 N N 2.735 121.300 118.700 -0.225 0.000 2.482 148 N HA 0.063 4.802 4.740 -0.002 0.000 0.260 148 N C -0.289 175.245 175.510 0.040 0.000 1.236 148 N CA 0.090 53.089 53.050 -0.085 0.000 0.938 148 N CB 0.163 38.392 38.487 -0.429 0.000 1.128 148 N HN 0.256 nan 8.380 nan 0.000 0.448 149 N N 1.441 120.187 118.700 0.077 0.000 2.342 149 N HA 0.394 5.133 4.740 -0.002 0.000 0.293 149 N C -2.371 173.004 175.510 -0.226 0.000 1.026 149 N CA -1.977 51.046 53.050 -0.046 0.000 0.857 149 N CB 2.087 40.612 38.487 0.063 0.000 1.256 149 N HN 0.411 nan 8.380 nan 0.000 0.484 150 P HA 0.090 nan 4.420 nan 0.000 0.261 150 P C 0.771 177.767 177.300 -0.507 0.000 1.268 150 P CA 0.386 63.095 63.100 -0.652 0.000 0.833 150 P CB 0.084 31.118 31.700 -1.110 0.000 1.231 151 T N -4.098 110.132 114.554 -0.540 0.000 2.977 151 T HA 0.051 4.400 4.350 -0.002 0.000 0.271 151 T C 1.855 176.509 174.700 -0.077 0.000 1.105 151 T CA 1.263 63.090 62.100 -0.455 0.000 1.116 151 T CB -1.325 67.395 68.868 -0.247 0.000 0.878 151 T HN 0.217 nan 8.240 nan 0.000 0.509 152 G N 2.228 111.049 108.800 0.035 0.000 2.353 152 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.258 152 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.258 152 G C 0.245 175.013 174.900 -0.220 0.000 1.013 152 G CA 0.561 45.583 45.100 -0.131 0.000 0.622 152 G HN 1.217 nan 8.290 nan 0.000 0.535 153 H N 0.687 119.590 119.070 -0.280 0.000 2.871 153 H HA 0.427 4.981 4.556 -0.002 0.000 0.355 153 H C 0.528 175.614 175.328 -0.402 0.000 1.092 153 H CA 0.395 56.251 56.048 -0.319 0.000 1.420 153 H CB 0.830 30.406 29.762 -0.310 0.000 1.400 153 H HN 0.918 nan 8.280 nan 0.000 0.604 154 V N 2.049 121.730 119.914 -0.390 0.000 2.439 154 V HA 0.359 4.478 4.120 -0.002 0.000 0.282 154 V C -0.314 175.659 176.094 -0.203 0.000 1.039 154 V CA -0.991 61.096 62.300 -0.356 0.000 0.913 154 V CB 0.105 31.775 31.823 -0.256 0.000 0.983 154 V HN 0.529 nan 8.190 nan 0.000 0.460 155 F N 2.580 122.471 119.950 -0.099 0.000 2.456 155 F HA 0.378 4.904 4.527 -0.002 0.000 0.358 155 F C 1.174 177.039 175.800 0.109 0.000 1.095 155 F CA -0.126 57.881 58.000 0.011 0.000 1.216 155 F CB 0.660 39.636 39.000 -0.041 0.000 1.125 155 F HN 0.629 nan 8.300 nan 0.000 0.549 156 E N 3.086 123.475 120.200 0.316 0.000 2.413 156 E HA 0.021 4.370 4.350 -0.002 0.000 0.263 156 E C 0.962 177.735 176.600 0.288 0.000 1.015 156 E CA -0.146 56.405 56.400 0.251 0.000 0.916 156 E CB 0.701 30.505 29.700 0.173 0.000 0.947 156 E HN 0.615 nan 8.360 nan 0.000 0.440 157 R N 2.377 123.047 120.500 0.283 0.000 2.096 157 R HA -0.257 4.081 4.340 -0.002 0.000 0.240 157 R C 2.177 178.617 176.300 0.233 0.000 1.139 157 R CA 2.154 58.438 56.100 0.307 0.000 0.952 157 R CB -0.398 29.981 30.300 0.132 0.000 0.854 157 R HN 0.718 nan 8.270 nan 0.000 0.436 158 E N 1.184 121.471 120.200 0.145 0.000 2.147 158 E HA -0.265 4.084 4.350 -0.002 0.000 0.199 158 E C 1.526 178.165 176.600 0.064 0.000 1.005 158 E CA 1.585 58.037 56.400 0.086 0.000 0.810 158 E CB -0.247 29.491 29.700 0.064 0.000 0.736 158 E HN 0.483 nan 8.360 nan 0.000 0.460 159 E N 0.521 120.773 120.200 0.086 0.000 2.017 159 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 159 E C 2.150 178.739 176.600 -0.018 0.000 0.997 159 E CA 1.475 57.891 56.400 0.027 0.000 0.804 159 E CB -0.158 29.579 29.700 0.060 0.000 0.757 159 E HN 0.256 nan 8.360 nan 0.000 0.448 160 I N 1.707 122.305 120.570 0.046 0.000 2.208 160 I HA -0.259 3.909 4.170 -0.002 0.000 0.245 160 I C 2.171 178.261 176.117 -0.045 0.000 1.097 160 I CA 1.440 62.748 61.300 0.014 0.000 1.363 160 I CB -0.353 37.753 38.000 0.177 0.000 1.051 160 I HN 0.093 nan 8.210 nan 0.000 0.413 161 E N -0.041 120.143 120.200 -0.026 0.000 2.110 161 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 161 E C 2.351 178.881 176.600 -0.117 0.000 0.988 161 E CA 0.852 57.135 56.400 -0.195 0.000 0.804 161 E CB -0.198 29.413 29.700 -0.147 0.000 0.745 161 E HN 0.387 nan 8.360 nan 0.000 0.458 162 R N 0.720 121.183 120.500 -0.061 0.000 2.083 162 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 162 R C 2.121 178.386 176.300 -0.059 0.000 1.137 162 R CA 1.428 57.500 56.100 -0.048 0.000 0.951 162 R CB -0.163 30.113 30.300 -0.040 0.000 0.851 162 R HN 0.074 nan 8.270 nan 0.000 0.434 163 I N 0.821 121.342 120.570 -0.081 0.000 2.676 163 I HA -0.207 3.962 4.170 -0.002 0.000 0.259 163 I C 2.016 178.079 176.117 -0.090 0.000 1.194 163 I CA 0.535 61.791 61.300 -0.073 0.000 1.473 163 I CB -0.242 37.715 38.000 -0.071 0.000 1.096 163 I HN 0.222 nan 8.210 nan 0.000 0.443 164 L N 0.632 121.773 121.223 -0.136 0.000 2.005 164 L HA -0.200 4.138 4.340 -0.002 0.000 0.207 164 L C 2.394 179.251 176.870 -0.022 0.000 1.072 164 L CA 1.783 56.520 54.840 -0.171 0.000 0.744 164 L CB -1.137 40.641 42.059 -0.468 0.000 0.895 164 L HN 0.282 nan 8.230 nan 0.000 0.433 165 K N -0.816 119.595 120.400 0.017 0.000 2.362 165 K HA -0.172 4.147 4.320 -0.002 0.000 0.202 165 K C 1.636 178.239 176.600 0.005 0.000 1.045 165 K CA 1.442 57.753 56.287 0.041 0.000 0.936 165 K CB 0.129 32.641 32.500 0.020 0.000 0.747 165 K HN 0.308 nan 8.250 nan 0.000 0.467 166 T N -0.580 113.966 114.554 -0.013 0.000 2.929 166 T HA -0.050 4.299 4.350 -0.002 0.000 0.271 166 T C 1.242 175.936 174.700 -0.010 0.000 1.085 166 T CA 1.134 63.225 62.100 -0.015 0.000 1.125 166 T CB -0.146 68.709 68.868 -0.022 0.000 0.874 166 T HN 0.590 nan 8.240 nan 0.000 0.494 167 G N 0.976 109.770 108.800 -0.010 0.000 2.195 167 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.246 167 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.246 167 G C 0.309 175.206 174.900 -0.006 0.000 0.984 167 G CA -0.003 45.096 45.100 -0.001 0.000 0.633 167 G HN 0.921 nan 8.290 nan 0.000 0.525 168 A N -0.185 122.617 122.820 -0.030 0.000 2.313 168 A HA 0.670 4.989 4.320 -0.002 0.000 0.261 168 A C -0.118 177.416 177.584 -0.084 0.000 1.090 168 A CA -0.083 51.925 52.037 -0.048 0.000 0.807 168 A CB 0.442 19.402 19.000 -0.066 0.000 1.055 168 A HN 1.199 nan 8.150 nan 0.000 0.492 169 F N 1.721 121.487 119.950 -0.307 0.000 2.420 169 F HA 0.482 5.008 4.527 -0.002 0.000 0.352 169 F C -0.086 175.444 175.800 -0.450 0.000 1.108 169 F CA -0.316 57.448 58.000 -0.394 0.000 1.162 169 F CB 1.054 39.659 39.000 -0.658 0.000 1.118 169 F HN 0.249 nan 8.300 nan 0.000 0.510 170 V N 5.917 125.654 119.914 -0.294 0.000 2.427 170 V HA 0.591 4.710 4.120 -0.002 0.000 0.286 170 V C -0.026 175.959 176.094 -0.181 0.000 1.034 170 V CA -0.813 61.349 62.300 -0.229 0.000 0.893 170 V CB 1.206 32.892 31.823 -0.229 0.000 0.982 170 V HN 0.923 nan 8.190 nan 0.000 0.452 171 A N 5.595 128.259 122.820 -0.260 0.000 2.582 171 A HA 0.585 4.904 4.320 -0.002 0.000 0.336 171 A C -0.475 177.048 177.584 -0.103 0.000 1.445 171 A CA -0.367 51.528 52.037 -0.236 0.000 0.997 171 A CB -0.097 18.536 19.000 -0.612 0.000 1.148 171 A HN 0.789 nan 8.150 nan 0.000 0.514 172 L N 2.794 123.972 121.223 -0.074 0.000 2.454 172 L HA 0.140 4.479 4.340 -0.002 0.000 0.284 172 L C 0.183 177.052 176.870 -0.003 0.000 1.139 172 L CA 0.077 54.882 54.840 -0.058 0.000 0.911 172 L CB 0.204 42.203 42.059 -0.100 0.000 1.262 172 L HN 0.591 nan 8.230 nan 0.000 0.453 173 D N 4.839 125.285 120.400 0.077 0.000 2.416 173 D HA -0.021 4.617 4.640 -0.002 0.000 0.240 173 D C -0.193 176.123 176.300 0.026 0.000 1.250 173 D CA 0.060 54.118 54.000 0.096 0.000 0.967 173 D CB 0.451 41.392 40.800 0.234 0.000 1.059 173 D HN 0.588 nan 8.370 nan 0.000 0.512 174 E N 2.463 122.648 120.200 -0.024 0.000 2.368 174 E HA 0.167 4.515 4.350 -0.002 0.000 0.283 174 E C 1.107 177.681 176.600 -0.043 0.000 1.476 174 E CA -0.398 56.004 56.400 0.002 0.000 1.786 174 E CB 0.639 30.344 29.700 0.007 0.000 1.518 174 E HN 0.456 nan 8.360 nan 0.000 0.456 175 A N 0.306 123.012 122.820 -0.190 0.000 2.019 175 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 175 A C 0.834 178.166 177.584 -0.420 0.000 1.164 175 A CA 1.040 52.834 52.037 -0.404 0.000 0.644 175 A CB -0.218 18.346 19.000 -0.728 0.000 0.805 175 A HN 0.357 nan 8.150 nan 0.000 0.449 176 Y N -1.986 118.431 120.300 0.194 0.000 2.751 176 Y HA 0.238 4.787 4.550 -0.002 0.000 0.289 176 Y C 1.103 177.128 175.900 0.208 0.000 1.110 176 Y CA -1.233 57.046 58.100 0.299 0.000 1.251 176 Y CB -1.014 37.629 38.460 0.305 0.000 1.178 176 Y HN 0.468 nan 8.280 nan 0.000 0.540 177 Y N 1.254 121.624 120.300 0.118 0.000 2.114 177 Y HA -0.254 4.295 4.550 -0.002 0.000 0.284 177 Y C 1.759 177.670 175.900 0.019 0.000 1.143 177 Y CA 2.055 60.204 58.100 0.081 0.000 1.135 177 Y CB 0.117 38.581 38.460 0.007 0.000 0.980 177 Y HN 0.120 nan 8.280 nan 0.000 0.499 178 E N 0.173 120.114 120.200 -0.431 0.000 2.233 178 E HA -0.211 4.137 4.350 -0.002 0.000 0.199 178 E C 1.335 177.502 176.600 -0.722 0.000 1.004 178 E CA 1.934 57.916 56.400 -0.696 0.000 0.819 178 E CB -0.473 28.822 29.700 -0.676 0.000 0.738 178 E HN 0.682 nan 8.360 nan 0.000 0.478 179 F N -2.079 117.823 119.950 -0.080 0.000 2.693 179 F HA 0.201 4.726 4.527 -0.002 0.000 0.303 179 F C 1.876 177.652 175.800 -0.039 0.000 1.097 179 F CA 0.237 58.202 58.000 -0.060 0.000 1.330 179 F CB 0.150 39.120 39.000 -0.050 0.000 1.067 179 F HN 0.137 nan 8.300 nan 0.000 0.565 180 H N -0.931 118.066 119.070 -0.122 0.000 2.274 180 H HA 0.317 4.872 4.556 -0.002 0.000 0.271 180 H C 1.984 177.204 175.328 -0.180 0.000 0.945 180 H CA 0.855 56.840 56.048 -0.105 0.000 1.200 180 H CB 0.806 30.540 29.762 -0.047 0.000 1.456 180 H HN 0.134 nan 8.280 nan 0.000 0.536 181 G N 1.043 109.579 108.800 -0.440 0.000 2.159 181 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.227 181 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.227 181 G C -0.000 174.725 174.900 -0.292 0.000 0.986 181 G CA 0.366 45.176 45.100 -0.482 0.000 0.651 181 G HN 0.543 nan 8.290 nan 0.000 0.523 182 E N 0.682 120.692 120.200 -0.316 0.000 2.283 182 E HA 0.577 4.926 4.350 -0.002 0.000 0.258 182 E C 0.259 176.995 176.600 0.227 0.000 0.893 182 E CA 0.000 56.343 56.400 -0.095 0.000 0.798 182 E CB 1.143 30.630 29.700 -0.354 0.000 1.242 182 E HN 0.473 nan 8.360 nan 0.000 0.414 183 S N 3.139 119.013 115.700 0.291 0.000 2.767 183 S HA 0.386 4.855 4.470 -0.002 0.000 0.300 183 S C -0.226 174.543 174.600 0.282 0.000 1.123 183 S CA -0.483 57.858 58.200 0.234 0.000 0.992 183 S CB 0.667 63.790 63.200 -0.128 0.000 1.138 183 S HN 0.541 nan 8.310 nan 0.000 0.550 184 Y N 0.224 120.419 120.300 -0.174 0.000 2.720 184 Y HA 0.372 4.920 4.550 -0.002 0.000 0.268 184 Y C 1.527 177.301 175.900 -0.211 0.000 1.142 184 Y CA -1.253 56.636 58.100 -0.351 0.000 1.193 184 Y CB -0.686 37.547 38.460 -0.377 0.000 1.176 184 Y HN 0.454 nan 8.280 nan 0.000 0.542 185 V N 0.737 120.677 119.914 0.043 0.000 2.392 185 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 185 V C 2.275 178.522 176.094 0.256 0.000 1.059 185 V CA 2.332 64.707 62.300 0.126 0.000 1.051 185 V CB -0.385 31.488 31.823 0.084 0.000 0.658 185 V HN 0.544 nan 8.190 nan 0.000 0.455 186 D N -0.259 120.222 120.400 0.135 0.000 2.271 186 D HA -0.287 4.352 4.640 -0.002 0.000 0.207 186 D C 1.880 178.255 176.300 0.126 0.000 0.983 186 D CA 1.290 55.318 54.000 0.046 0.000 0.878 186 D CB -0.529 40.226 40.800 -0.075 0.000 0.920 186 D HN 0.551 nan 8.370 nan 0.000 0.479 187 F N 0.420 120.387 119.950 0.029 0.000 2.722 187 F HA 0.055 4.581 4.527 -0.002 0.000 0.298 187 F C 1.836 177.708 175.800 0.120 0.000 1.175 187 F CA -0.255 57.777 58.000 0.054 0.000 1.462 187 F CB 0.168 39.145 39.000 -0.039 0.000 1.111 187 F HN -0.093 nan 8.300 nan 0.000 0.592 188 L N -0.353 121.053 121.223 0.304 0.000 2.591 188 L HA -0.020 4.319 4.340 -0.002 0.000 0.228 188 L C 1.158 178.131 176.870 0.173 0.000 1.133 188 L CA 0.621 55.627 54.840 0.278 0.000 0.880 188 L CB -0.232 42.072 42.059 0.408 0.000 1.033 188 L HN -0.012 nan 8.230 nan 0.000 0.450 189 K N 0.907 121.305 120.400 -0.002 0.000 2.437 189 K HA 0.090 4.409 4.320 -0.002 0.000 0.205 189 K C 0.795 177.353 176.600 -0.069 0.000 1.026 189 K CA 0.056 56.254 56.287 -0.150 0.000 1.153 189 K CB 0.343 32.588 32.500 -0.425 0.000 0.863 189 K HN 0.278 nan 8.250 nan 0.000 0.502 190 K N -1.826 118.566 120.400 -0.012 0.000 2.524 190 K HA 0.067 4.386 4.320 -0.002 0.000 0.181 190 K C -0.852 175.542 176.600 -0.342 0.000 1.665 190 K CA -0.405 55.780 56.287 -0.170 0.000 1.037 190 K CB 0.248 32.614 32.500 -0.223 0.000 1.476 190 K HN -0.103 nan 8.250 nan 0.000 0.583 191 Y N 1.466 121.711 120.300 -0.092 0.000 2.331 191 Y HA 0.338 4.886 4.550 -0.002 0.000 0.326 191 Y C -0.114 175.725 175.900 -0.101 0.000 1.020 191 Y CA -0.880 57.145 58.100 -0.125 0.000 1.136 191 Y CB 2.225 40.575 38.460 -0.183 0.000 1.157 191 Y HN -0.019 nan 8.280 nan 0.000 0.444 192 E N 1.130 121.343 120.200 0.021 0.000 2.444 192 E HA 0.059 4.408 4.350 -0.002 0.000 0.191 192 E C -0.110 176.429 176.600 -0.102 0.000 1.041 192 E CA 0.018 56.424 56.400 0.010 0.000 0.883 192 E CB -0.044 29.683 29.700 0.045 0.000 1.024 192 E HN 0.484 nan 8.360 nan 0.000 0.470 193 N N 1.122 119.676 118.700 -0.243 0.000 2.818 193 N HA 0.249 4.988 4.740 -0.002 0.000 0.301 193 N C -0.864 174.044 175.510 -1.003 0.000 1.821 193 N CA -0.474 52.179 53.050 -0.662 0.000 0.930 193 N CB 0.587 38.889 38.487 -0.309 0.000 1.263 193 N HN -0.009 nan 8.380 nan 0.000 0.487 194 L N -0.226 120.367 121.223 -1.050 0.000 2.611 194 L HA 0.805 5.143 4.340 -0.002 0.000 0.260 194 L C -2.033 174.598 176.870 -0.397 0.000 0.924 194 L CA -0.434 54.000 54.840 -0.676 0.000 0.901 194 L CB 1.882 43.775 42.059 -0.277 0.000 1.369 194 L HN 0.349 nan 8.230 nan 0.000 0.415 195 A N 3.931 126.624 122.820 -0.212 0.000 2.398 195 A HA 0.800 5.119 4.320 -0.002 0.000 0.301 195 A C -1.210 176.349 177.584 -0.041 0.000 1.041 195 A CA -0.181 51.809 52.037 -0.078 0.000 0.711 195 A CB 1.832 20.736 19.000 -0.160 0.000 1.240 195 A HN 1.510 nan 8.150 nan 0.000 0.420 196 V N 0.574 120.477 119.914 -0.019 0.000 2.398 196 V HA 0.769 4.888 4.120 -0.002 0.000 0.286 196 V C -0.571 175.476 176.094 -0.078 0.000 1.026 196 V CA -0.643 61.630 62.300 -0.045 0.000 0.868 196 V CB 0.537 32.328 31.823 -0.053 0.000 0.982 196 V HN 0.554 nan 8.190 nan 0.000 0.443 197 I N 5.968 126.492 120.570 -0.077 0.000 2.385 197 I HA 0.679 4.847 4.170 -0.002 0.000 0.294 197 I C 0.599 176.576 176.117 -0.234 0.000 0.988 197 I CA -0.074 61.155 61.300 -0.118 0.000 1.265 197 I CB 1.145 39.144 38.000 -0.001 0.000 1.388 197 I HN 0.632 nan 8.210 nan 0.000 0.480 198 R N 2.560 122.782 120.500 -0.462 0.000 2.905 198 R HA 0.823 5.162 4.340 -0.002 0.000 0.260 198 R C -0.666 175.398 176.300 -0.392 0.000 1.086 198 R CA -0.868 54.896 56.100 -0.561 0.000 0.978 198 R CB 2.138 31.761 30.300 -1.128 0.000 1.215 198 R HN 0.631 nan 8.270 nan 0.000 0.480 199 T N -1.017 113.437 114.554 -0.167 0.000 2.853 199 T HA 0.478 4.826 4.350 -0.002 0.000 0.311 199 T C -0.607 174.174 174.700 0.136 0.000 1.307 199 T CA -0.434 61.705 62.100 0.065 0.000 1.019 199 T CB 0.925 69.824 68.868 0.051 0.000 1.264 199 T HN 0.336 nan 8.240 nan 0.000 0.497 200 F N 1.175 121.270 119.950 0.243 0.000 2.746 200 F HA 0.272 4.799 4.527 -0.001 0.000 0.297 200 F C 2.673 178.632 175.800 0.265 0.000 1.113 200 F CA -0.034 58.138 58.000 0.286 0.000 1.367 200 F CB 0.119 39.151 39.000 0.053 0.000 1.111 200 F HN 0.498 nan 8.300 nan 0.000 0.590 201 S N 0.475 116.374 115.700 0.331 0.000 2.359 201 S HA -0.182 4.287 4.470 -0.002 0.000 0.224 201 S C 2.160 176.909 174.600 0.249 0.000 1.035 201 S CA 1.348 59.688 58.200 0.233 0.000 1.018 201 S CB -0.102 63.194 63.200 0.160 0.000 0.876 201 S HN 0.272 nan 8.310 nan 0.000 0.448 202 K N 1.743 122.289 120.400 0.243 0.000 1.965 202 K HA 0.089 4.407 4.320 -0.002 0.000 0.214 202 K C 2.203 179.029 176.600 0.378 0.000 1.042 202 K CA 1.389 57.870 56.287 0.324 0.000 0.950 202 K CB -0.849 31.874 32.500 0.371 0.000 0.733 202 K HN 0.349 nan 8.250 nan 0.000 0.441 203 A N 0.237 123.180 122.820 0.205 0.000 2.208 203 A HA 0.106 4.425 4.320 -0.002 0.000 0.209 203 A C 1.095 178.607 177.584 -0.121 0.000 1.161 203 A CA 0.351 52.379 52.037 -0.016 0.000 0.782 203 A CB -0.298 18.385 19.000 -0.529 0.000 0.816 203 A HN 0.227 nan 8.150 nan 0.000 0.477 204 F N -0.367 119.720 119.950 0.228 0.000 2.639 204 F HA 0.213 4.739 4.527 -0.002 0.000 0.302 204 F C 1.063 177.122 175.800 0.430 0.000 1.097 204 F CA 0.140 58.253 58.000 0.189 0.000 1.294 204 F CB -0.011 38.975 39.000 -0.023 0.000 1.027 204 F HN 0.072 nan 8.300 nan 0.000 0.550 205 S N 1.044 117.044 115.700 0.500 0.000 3.559 205 S HA -0.193 4.276 4.470 -0.002 0.000 0.369 205 S C 0.526 175.290 174.600 0.274 0.000 0.987 205 S CA 0.266 58.715 58.200 0.415 0.000 1.187 205 S CB -1.378 62.139 63.200 0.528 0.000 0.914 205 S HN 0.250 nan 8.310 nan 0.000 0.480 206 L N -0.848 120.496 121.223 0.202 0.000 3.229 206 L HA 0.515 4.854 4.340 -0.002 0.000 0.286 206 L C 1.746 178.629 176.870 0.022 0.000 1.239 206 L CA 0.781 55.617 54.840 -0.005 0.000 1.035 206 L CB -0.391 41.679 42.059 0.018 0.000 1.408 206 L HN 0.436 nan 8.230 nan 0.000 0.593 207 A N -0.041 122.831 122.820 0.086 0.000 2.076 207 A HA -0.095 4.223 4.320 -0.002 0.000 0.220 207 A C 2.243 179.844 177.584 0.028 0.000 1.160 207 A CA 1.725 53.812 52.037 0.084 0.000 0.653 207 A CB -0.260 18.805 19.000 0.109 0.000 0.801 207 A HN 0.370 nan 8.150 nan 0.000 0.455 208 A N -1.890 120.911 122.820 -0.032 0.000 2.123 208 A HA 0.050 4.369 4.320 -0.002 0.000 0.214 208 A C 1.930 179.454 177.584 -0.099 0.000 1.152 208 A CA 0.941 52.940 52.037 -0.064 0.000 0.728 208 A CB -0.089 18.855 19.000 -0.093 0.000 0.814 208 A HN 0.413 nan 8.150 nan 0.000 0.464 209 Q N -0.484 119.230 119.800 -0.145 0.000 2.396 209 Q HA 0.073 4.412 4.340 -0.002 0.000 0.209 209 Q C -0.479 175.488 176.000 -0.055 0.000 0.906 209 Q CA 0.161 55.876 55.803 -0.147 0.000 0.927 209 Q CB 0.284 28.850 28.738 -0.286 0.000 1.069 209 Q HN 0.543 nan 8.270 nan 0.000 0.523 210 R N -0.446 120.050 120.500 -0.008 0.000 2.690 210 R HA -0.095 4.243 4.340 -0.002 0.000 0.306 210 R C -1.156 175.183 176.300 0.065 0.000 0.979 210 R CA 0.177 56.304 56.100 0.046 0.000 0.761 210 R CB -2.857 27.467 30.300 0.040 0.000 2.077 210 R HN -0.026 nan 8.270 nan 0.000 0.486 211 V N 1.175 121.162 119.914 0.121 0.000 2.595 211 V HA 0.530 4.649 4.120 -0.002 0.000 0.269 211 V C 0.938 177.258 176.094 0.378 0.000 0.982 211 V CA -0.247 62.148 62.300 0.157 0.000 0.873 211 V CB 2.003 33.783 31.823 -0.072 0.000 1.051 211 V HN 0.699 nan 8.190 nan 0.000 0.466 212 G N 2.828 111.817 108.800 0.315 0.000 2.491 212 G HA2 0.776 4.734 3.960 -0.002 0.000 0.327 212 G HA3 0.776 4.734 3.960 -0.002 0.000 0.327 212 G C -1.236 173.909 174.900 0.407 0.000 1.189 212 G CA -0.665 44.629 45.100 0.323 0.000 0.956 212 G HN 0.862 nan 8.290 nan 0.000 0.491 213 Y N -1.544 118.873 120.300 0.195 0.000 2.479 213 Y HA 0.668 5.217 4.550 -0.002 0.000 0.338 213 Y C -0.732 175.231 175.900 0.104 0.000 1.055 213 Y CA -1.535 56.666 58.100 0.168 0.000 1.023 213 Y CB 1.049 39.632 38.460 0.205 0.000 1.287 213 Y HN 0.453 nan 8.280 nan 0.000 0.447 214 V N 2.411 122.418 119.914 0.155 0.000 2.966 214 V HA 0.772 4.891 4.120 -0.002 0.000 0.317 214 V C -0.612 175.585 176.094 0.171 0.000 1.070 214 V CA -1.172 61.173 62.300 0.074 0.000 1.008 214 V CB 1.674 33.521 31.823 0.039 0.000 1.070 214 V HN 0.709 nan 8.190 nan 0.000 0.457 215 V N 1.334 121.328 119.914 0.134 0.000 2.509 215 V HA 0.856 4.975 4.120 -0.002 0.000 0.289 215 V C -0.007 176.177 176.094 0.150 0.000 1.026 215 V CA 0.237 62.623 62.300 0.143 0.000 0.872 215 V CB 0.873 32.752 31.823 0.094 0.000 1.017 215 V HN 1.289 nan 8.190 nan 0.000 0.436 216 A N 3.148 126.102 122.820 0.224 0.000 2.529 216 A HA 0.948 5.267 4.320 -0.002 0.000 0.296 216 A C 0.003 177.751 177.584 0.273 0.000 1.205 216 A CA -0.085 52.100 52.037 0.247 0.000 0.671 216 A CB 1.384 20.590 19.000 0.343 0.000 1.301 216 A HN 1.238 nan 8.150 nan 0.000 0.450 217 S N -0.308 115.557 115.700 0.274 0.000 2.568 217 S HA 0.185 4.654 4.470 -0.002 0.000 0.282 217 S C 0.465 175.226 174.600 0.268 0.000 1.338 217 S CA 0.769 59.115 58.200 0.244 0.000 1.045 217 S CB 0.508 63.838 63.200 0.218 0.000 0.873 217 S HN 0.589 nan 8.310 nan 0.000 0.516 218 E N 1.790 122.103 120.200 0.189 0.000 2.130 218 E HA -0.150 4.199 4.350 -0.002 0.000 0.196 218 E C 1.792 178.483 176.600 0.151 0.000 0.998 218 E CA 1.552 58.042 56.400 0.151 0.000 0.806 218 E CB -0.217 29.548 29.700 0.108 0.000 0.738 218 E HN 0.795 nan 8.360 nan 0.000 0.459 219 K N -0.459 120.046 120.400 0.175 0.000 2.057 219 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 219 K C 1.894 178.618 176.600 0.208 0.000 1.049 219 K CA 1.123 57.509 56.287 0.166 0.000 0.931 219 K CB -0.193 32.410 32.500 0.171 0.000 0.714 219 K HN 0.131 nan 8.250 nan 0.000 0.440 220 F N 1.669 121.733 119.950 0.191 0.000 2.060 220 F HA -0.203 4.323 4.527 -0.002 0.000 0.295 220 F C 1.780 177.691 175.800 0.185 0.000 1.120 220 F CA 1.187 59.323 58.000 0.227 0.000 1.205 220 F CB -0.322 38.905 39.000 0.378 0.000 0.986 220 F HN -0.078 nan 8.300 nan 0.000 0.470 221 I N 1.000 121.581 120.570 0.018 0.000 2.181 221 I HA -0.375 3.794 4.170 -0.002 0.000 0.247 221 I C 2.397 178.466 176.117 -0.079 0.000 1.081 221 I CA 2.031 63.305 61.300 -0.042 0.000 1.340 221 I CB -1.434 36.647 38.000 0.135 0.000 1.036 221 I HN 0.370 nan 8.210 nan 0.000 0.417 222 D N 0.569 120.943 120.400 -0.044 0.000 2.104 222 D HA -0.163 4.475 4.640 -0.002 0.000 0.194 222 D C 2.146 178.375 176.300 -0.118 0.000 0.994 222 D CA 1.659 55.626 54.000 -0.056 0.000 0.830 222 D CB 0.445 41.234 40.800 -0.017 0.000 0.959 222 D HN 0.334 nan 8.370 nan 0.000 0.452 223 A N 0.233 122.958 122.820 -0.158 0.000 1.858 223 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 223 A C 2.198 179.639 177.584 -0.238 0.000 1.190 223 A CA 1.503 53.428 52.037 -0.188 0.000 0.617 223 A CB -1.347 17.538 19.000 -0.191 0.000 0.827 223 A HN 0.475 nan 8.150 nan 0.000 0.443 224 Y N 1.565 121.562 120.300 -0.506 0.000 2.139 224 Y HA -0.302 4.247 4.550 -0.002 0.000 0.282 224 Y C 2.022 177.785 175.900 -0.227 0.000 1.179 224 Y CA 2.167 60.005 58.100 -0.436 0.000 1.161 224 Y CB -0.755 37.315 38.460 -0.651 0.000 0.970 224 Y HN 0.494 nan 8.280 nan 0.000 0.511 225 N N -0.232 118.245 118.700 -0.372 0.000 2.142 225 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 225 N C 1.793 177.114 175.510 -0.315 0.000 1.023 225 N CA 1.291 54.116 53.050 -0.374 0.000 0.852 225 N CB -0.189 38.190 38.487 -0.179 0.000 0.998 225 N HN 0.489 nan 8.380 nan 0.000 0.424 226 R N 0.961 121.319 120.500 -0.237 0.000 2.153 226 R HA 0.014 4.352 4.340 -0.002 0.000 0.218 226 R C 2.030 178.213 176.300 -0.195 0.000 1.072 226 R CA 1.077 57.060 56.100 -0.194 0.000 0.990 226 R CB -0.513 29.700 30.300 -0.145 0.000 0.889 226 R HN 0.197 nan 8.270 nan 0.000 0.452 227 V N 0.052 119.835 119.914 -0.218 0.000 2.878 227 V HA 0.049 4.168 4.120 -0.002 0.000 0.250 227 V C 1.224 177.206 176.094 -0.185 0.000 1.075 227 V CA 0.139 62.333 62.300 -0.176 0.000 1.096 227 V CB -0.726 31.008 31.823 -0.148 0.000 0.724 227 V HN 0.297 nan 8.190 nan 0.000 0.467 228 R N 0.531 120.850 120.500 -0.301 0.000 2.546 228 R HA 0.606 4.945 4.340 -0.002 0.000 0.266 228 R C -0.306 175.857 176.300 -0.230 0.000 1.086 228 R CA -0.856 55.073 56.100 -0.286 0.000 1.160 228 R CB 0.437 30.403 30.300 -0.557 0.000 1.138 228 R HN 0.252 nan 8.270 nan 0.000 0.567 229 L N 1.567 122.694 121.223 -0.160 0.000 2.461 229 L HA 0.136 4.474 4.340 -0.002 0.000 0.272 229 L C -1.225 175.521 176.870 -0.206 0.000 1.197 229 L CA -1.490 53.263 54.840 -0.145 0.000 0.836 229 L CB 0.834 42.856 42.059 -0.062 0.000 1.105 229 L HN 0.673 nan 8.230 nan 0.000 0.477 230 P HA -0.122 nan 4.420 nan 0.000 0.222 230 P C 0.225 177.283 177.300 -0.404 0.000 1.153 230 P CA 1.182 63.997 63.100 -0.476 0.000 0.798 230 P CB 0.188 31.427 31.700 -0.768 0.000 0.796 231 F N 0.235 120.176 119.950 -0.014 0.000 2.371 231 F HA 0.293 4.819 4.527 -0.001 0.000 0.343 231 F C 1.119 176.945 175.800 0.043 0.000 1.150 231 F CA -1.045 56.980 58.000 0.042 0.000 1.220 231 F CB 0.284 39.349 39.000 0.108 0.000 1.475 231 F HN -0.238 nan 8.300 nan 0.000 0.521 232 N N 0.557 119.372 118.700 0.191 0.000 2.176 232 N HA -0.021 4.718 4.740 -0.002 0.000 0.187 232 N C 0.169 175.760 175.510 0.135 0.000 1.043 232 N CA 0.822 53.948 53.050 0.127 0.000 0.851 232 N CB 0.038 38.587 38.487 0.103 0.000 1.018 232 N HN 0.073 nan 8.380 nan 0.000 0.436 233 V N 2.234 122.237 119.914 0.147 0.000 2.406 233 V HA 0.237 4.356 4.120 -0.002 0.000 0.272 233 V C 0.191 176.377 176.094 0.153 0.000 1.043 233 V CA -0.906 61.469 62.300 0.125 0.000 0.915 233 V CB 0.735 32.621 31.823 0.104 0.000 0.988 233 V HN 0.328 nan 8.190 nan 0.000 0.466 234 S N 4.266 120.036 115.700 0.116 0.000 2.566 234 S HA 0.036 4.505 4.470 -0.002 0.000 0.280 234 S C 0.857 175.544 174.600 0.146 0.000 1.343 234 S CA -0.075 58.198 58.200 0.122 0.000 1.036 234 S CB 0.411 63.654 63.200 0.071 0.000 0.866 234 S HN 0.699 nan 8.310 nan 0.000 0.526 235 Y N 3.098 123.411 120.300 0.022 0.000 1.993 235 Y HA -0.251 4.298 4.550 -0.002 0.000 0.267 235 Y C 2.152 177.968 175.900 -0.140 0.000 1.155 235 Y CA 2.281 60.300 58.100 -0.135 0.000 1.105 235 Y CB -1.229 37.020 38.460 -0.351 0.000 0.960 235 Y HN 0.478 nan 8.280 nan 0.000 0.486 236 V N -0.321 119.400 119.914 -0.323 0.000 2.252 236 V HA -0.369 3.750 4.120 -0.002 0.000 0.249 236 V C 2.550 178.544 176.094 -0.166 0.000 1.056 236 V CA 2.257 64.341 62.300 -0.360 0.000 1.022 236 V CB -1.367 30.398 31.823 -0.097 0.000 0.641 236 V HN 0.472 nan 8.190 nan 0.000 0.445 237 S N -1.364 114.332 115.700 -0.007 0.000 2.380 237 S HA -0.226 4.243 4.470 -0.002 0.000 0.229 237 S C 1.196 175.759 174.600 -0.062 0.000 1.043 237 S CA 1.287 59.513 58.200 0.044 0.000 1.038 237 S CB -0.274 62.925 63.200 -0.002 0.000 0.872 237 S HN 0.684 nan 8.310 nan 0.000 0.456 241 A N 0.963 123.611 122.820 -0.287 0.000 1.909 241 A HA -0.310 4.009 4.320 -0.002 0.000 0.221 241 A C 2.003 179.336 177.584 -0.418 0.000 1.223 241 A CA 2.862 54.442 52.037 -0.760 0.000 0.658 241 A CB -0.862 17.533 19.000 -1.007 0.000 0.831 241 A HN 0.499 nan 8.150 nan 0.000 0.462 242 K N -0.590 119.665 120.400 -0.242 0.000 2.026 242 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 242 K C 1.950 178.535 176.600 -0.025 0.000 1.048 242 K CA 1.681 57.896 56.287 -0.119 0.000 0.929 242 K CB -0.581 31.865 32.500 -0.089 0.000 0.713 242 K HN 0.579 nan 8.250 nan 0.000 0.439 243 V N -0.896 119.036 119.914 0.030 0.000 2.515 243 V HA -0.127 3.992 4.120 -0.002 0.000 0.250 243 V C 2.319 178.585 176.094 0.286 0.000 1.058 243 V CA 1.575 63.979 62.300 0.173 0.000 1.064 243 V CB -1.085 30.841 31.823 0.172 0.000 0.675 243 V HN 0.218 nan 8.190 nan 0.000 0.461 244 A N 1.284 124.236 122.820 0.221 0.000 1.865 244 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 244 A C 2.266 179.862 177.584 0.020 0.000 1.191 244 A CA 2.406 54.529 52.037 0.145 0.000 0.623 244 A CB -0.815 18.097 19.000 -0.147 0.000 0.826 244 A HN 0.571 nan 8.150 nan 0.000 0.444 245 L N -0.485 120.661 121.223 -0.127 0.000 2.131 245 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 245 L C 1.771 178.673 176.870 0.053 0.000 1.092 245 L CA 1.281 56.042 54.840 -0.131 0.000 0.759 245 L CB -0.658 41.297 42.059 -0.174 0.000 0.903 245 L HN 0.344 nan 8.230 nan 0.000 0.435 246 D N -0.801 119.660 120.400 0.102 0.000 2.350 246 D HA -0.130 4.509 4.640 -0.002 0.000 0.216 246 D C 0.710 176.968 176.300 -0.070 0.000 0.968 246 D CA 1.234 55.261 54.000 0.045 0.000 0.894 246 D CB 0.052 40.890 40.800 0.064 0.000 0.909 246 D HN 0.487 nan 8.370 nan 0.000 0.520 247 H N -1.173 118.023 119.070 0.210 0.000 2.637 247 H HA 0.158 4.713 4.556 -0.002 0.000 0.245 247 H C 1.480 177.047 175.328 0.399 0.000 1.190 247 H CA -0.302 55.894 56.048 0.245 0.000 0.934 247 H CB 0.385 30.276 29.762 0.215 0.000 1.950 247 H HN 0.023 nan 8.280 nan 0.000 0.614 248 R N 0.927 121.703 120.500 0.459 0.000 2.153 248 R HA -0.221 4.118 4.340 -0.002 0.000 0.252 248 R C 0.815 177.390 176.300 0.459 0.000 1.158 248 R CA 1.839 58.271 56.100 0.553 0.000 0.975 248 R CB -0.166 30.352 30.300 0.362 0.000 0.871 248 R HN 0.218 nan 8.270 nan 0.000 0.450 249 E N 1.198 121.567 120.200 0.282 0.000 2.113 249 E HA -0.238 4.111 4.350 -0.002 0.000 0.210 249 E C 2.163 178.842 176.600 0.131 0.000 1.040 249 E CA 1.706 58.211 56.400 0.176 0.000 0.847 249 E CB -0.364 29.407 29.700 0.118 0.000 0.755 249 E HN 0.437 nan 8.360 nan 0.000 0.459 250 I N 0.344 120.962 120.570 0.081 0.000 2.118 250 I HA -0.259 3.910 4.170 -0.002 0.000 0.241 250 I C 2.501 178.517 176.117 -0.169 0.000 1.070 250 I CA 1.394 62.610 61.300 -0.140 0.000 1.327 250 I CB -1.340 36.416 38.000 -0.407 0.000 1.034 250 I HN 0.017 nan 8.210 nan 0.000 0.405 251 F N 1.358 121.366 119.950 0.096 0.000 2.171 251 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 251 F C 2.560 178.350 175.800 -0.016 0.000 1.090 251 F CA 0.968 58.981 58.000 0.021 0.000 1.293 251 F CB -0.905 38.032 39.000 -0.105 0.000 1.013 251 F HN 0.191 nan 8.300 nan 0.000 0.486 252 E N 0.321 120.636 120.200 0.192 0.000 2.118 252 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 252 E C 1.985 178.643 176.600 0.098 0.000 0.992 252 E CA 1.506 57.974 56.400 0.114 0.000 0.804 252 E CB -0.349 29.432 29.700 0.135 0.000 0.741 252 E HN 0.568 nan 8.360 nan 0.000 0.458 253 E N 0.383 120.641 120.200 0.096 0.000 2.107 253 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 253 E C 2.183 178.886 176.600 0.172 0.000 0.982 253 E CA 0.333 56.795 56.400 0.103 0.000 0.809 253 E CB 0.153 29.887 29.700 0.056 0.000 0.756 253 E HN 0.106 nan 8.360 nan 0.000 0.459 254 R N 0.274 120.882 120.500 0.180 0.000 2.083 254 R HA -0.101 4.238 4.340 -0.002 0.000 0.237 254 R C 2.367 178.887 176.300 0.367 0.000 1.137 254 R CA 1.454 57.762 56.100 0.347 0.000 0.951 254 R CB -1.245 29.272 30.300 0.362 0.000 0.851 254 R HN 0.195 nan 8.270 nan 0.000 0.434 255 T N 1.933 116.634 114.554 0.245 0.000 2.635 255 T HA -0.160 4.188 4.350 -0.002 0.000 0.267 255 T C 1.828 176.669 174.700 0.235 0.000 1.040 255 T CA 1.715 63.951 62.100 0.226 0.000 1.156 255 T CB -0.125 68.719 68.868 -0.041 0.000 0.863 255 T HN 0.333 nan 8.240 nan 0.000 0.430 256 K N 0.276 120.781 120.400 0.176 0.000 2.074 256 K HA -0.135 4.184 4.320 -0.002 0.000 0.209 256 K C 2.008 178.713 176.600 0.176 0.000 1.048 256 K CA 1.632 58.006 56.287 0.145 0.000 0.926 256 K CB -0.426 32.148 32.500 0.124 0.000 0.713 256 K HN 0.351 nan 8.250 nan 0.000 0.444 257 F N 1.658 121.680 119.950 0.120 0.000 2.134 257 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 257 F C 1.832 177.675 175.800 0.071 0.000 1.097 257 F CA 1.219 59.291 58.000 0.120 0.000 1.264 257 F CB -0.093 39.042 39.000 0.224 0.000 1.001 257 F HN -0.108 nan 8.300 nan 0.000 0.479 258 I N 0.304 120.985 120.570 0.187 0.000 2.179 258 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 258 I C 2.545 178.595 176.117 -0.112 0.000 1.088 258 I CA 1.553 62.852 61.300 -0.002 0.000 1.357 258 I CB -0.758 37.313 38.000 0.118 0.000 1.051 258 I HN 0.248 nan 8.210 nan 0.000 0.409 259 V N -1.082 118.838 119.914 0.010 0.000 2.307 259 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 259 V C 2.101 178.129 176.094 -0.109 0.000 1.045 259 V CA 1.607 63.886 62.300 -0.034 0.000 1.024 259 V CB -1.022 30.826 31.823 0.042 0.000 0.651 259 V HN 0.410 nan 8.190 nan 0.000 0.449 260 E N 0.342 120.472 120.200 -0.116 0.000 2.085 260 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 260 E C 2.218 178.679 176.600 -0.231 0.000 0.994 260 E CA 1.686 57.999 56.400 -0.145 0.000 0.801 260 E CB -0.189 29.439 29.700 -0.120 0.000 0.743 260 E HN 0.709 nan 8.360 nan 0.000 0.453 261 E N 1.034 121.000 120.200 -0.389 0.000 2.204 261 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 261 E C 1.926 178.369 176.600 -0.262 0.000 0.989 261 E CA 0.838 56.984 56.400 -0.423 0.000 0.824 261 E CB 0.019 29.302 29.700 -0.695 0.000 0.756 261 E HN 0.077 nan 8.360 nan 0.000 0.477 262 R N 0.261 120.621 120.500 -0.233 0.000 2.062 262 R HA -0.081 4.258 4.340 -0.002 0.000 0.229 262 R C 1.336 177.541 176.300 -0.158 0.000 1.128 262 R CA 1.286 57.265 56.100 -0.201 0.000 0.960 262 R CB -0.029 30.135 30.300 -0.227 0.000 0.855 262 R HN 0.053 nan 8.270 nan 0.000 0.432 263 E N 0.823 120.944 120.200 -0.133 0.000 2.472 263 E HA -0.103 4.246 4.350 -0.002 0.000 0.200 263 E C 0.664 177.212 176.600 -0.086 0.000 1.046 263 E CA 0.333 56.675 56.400 -0.098 0.000 0.871 263 E CB -0.144 29.511 29.700 -0.075 0.000 0.806 263 E HN 0.284 nan 8.360 nan 0.000 0.533 267 S N 1.728 117.409 115.700 -0.032 0.000 2.336 267 S HA -0.084 4.385 4.470 -0.002 0.000 0.214 267 S C 2.067 176.666 174.600 -0.002 0.000 1.032 267 S CA 1.526 59.718 58.200 -0.014 0.000 1.001 267 S CB -0.382 62.806 63.200 -0.020 0.000 0.953 267 S HN 0.437 nan 8.310 nan 0.000 0.430 268 A N 1.772 124.584 122.820 -0.012 0.000 1.909 268 A HA -0.228 4.091 4.320 -0.002 0.000 0.221 268 A C 2.166 179.766 177.584 0.027 0.000 1.223 268 A CA 1.986 54.024 52.037 0.001 0.000 0.658 268 A CB -1.251 17.738 19.000 -0.018 0.000 0.831 268 A HN 0.460 nan 8.150 nan 0.000 0.462 269 L N -1.519 119.710 121.223 0.010 0.000 2.012 269 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 269 L C 2.900 179.857 176.870 0.145 0.000 1.073 269 L CA 1.931 56.800 54.840 0.050 0.000 0.748 269 L CB -0.554 41.479 42.059 -0.043 0.000 0.891 269 L HN 0.382 nan 8.230 nan 0.000 0.431 270 R N -0.021 120.532 120.500 0.087 0.000 2.094 270 R HA -0.171 4.168 4.340 -0.002 0.000 0.239 270 R C 1.217 177.566 176.300 0.082 0.000 1.137 270 R CA 0.955 57.108 56.100 0.087 0.000 0.943 270 R CB -0.446 29.884 30.300 0.050 0.000 0.850 270 R HN 0.243 nan 8.270 nan 0.000 0.433 274 Y N 0.992 121.313 120.300 0.036 0.000 2.301 274 Y HA 0.572 5.121 4.550 -0.002 0.000 0.325 274 Y C 0.987 176.928 175.900 0.068 0.000 1.203 274 Y CA -0.494 57.635 58.100 0.049 0.000 1.255 274 Y CB 0.938 39.416 38.460 0.030 0.000 1.232 274 Y HN 0.007 nan 8.280 nan 0.000 0.501 275 R N 5.300 125.971 120.500 0.284 0.000 2.254 275 R HA 0.478 4.817 4.340 -0.002 0.000 0.318 275 R C -1.133 175.398 176.300 0.386 0.000 1.031 275 R CA -0.355 55.910 56.100 0.275 0.000 0.905 275 R CB 0.197 30.634 30.300 0.230 0.000 1.050 275 R HN 0.754 nan 8.270 nan 0.000 0.456 276 I N 0.557 121.304 120.570 0.296 0.000 3.095 276 I HA 0.423 4.592 4.170 -0.002 0.000 0.310 276 I C -0.443 175.807 176.117 0.222 0.000 1.196 276 I CA -0.708 60.722 61.300 0.217 0.000 0.985 276 I CB 1.606 39.644 38.000 0.063 0.000 1.250 276 I HN 0.630 nan 8.210 nan 0.000 0.446 277 T N -0.358 114.298 114.554 0.170 0.000 2.849 277 T HA 0.242 4.591 4.350 -0.002 0.000 0.284 277 T C 0.141 174.859 174.700 0.029 0.000 1.004 277 T CA -0.306 61.866 62.100 0.119 0.000 1.021 277 T CB 0.849 69.753 68.868 0.061 0.000 1.013 277 T HN 0.665 nan 8.240 nan 0.000 0.527 278 D N 0.998 121.399 120.400 0.001 0.000 3.032 278 D HA 0.123 4.762 4.640 -0.002 0.000 0.241 278 D C 0.383 176.626 176.300 -0.096 0.000 1.196 278 D CA -0.059 53.919 54.000 -0.037 0.000 0.927 278 D CB -0.625 40.161 40.800 -0.023 0.000 1.129 278 D HN 0.533 nan 8.370 nan 0.000 0.458 279 S N 0.660 116.279 115.700 -0.135 0.000 2.558 279 S HA 0.062 4.531 4.470 -0.002 0.000 0.288 279 S C 0.806 175.209 174.600 -0.328 0.000 1.318 279 S CA -0.170 57.871 58.200 -0.265 0.000 1.056 279 S CB 0.324 63.307 63.200 -0.362 0.000 0.853 279 S HN 0.306 nan 8.310 nan 0.000 0.505 280 R N 3.304 123.571 120.500 -0.389 0.000 2.659 280 R HA 0.266 4.605 4.340 -0.002 0.000 0.418 280 R C 0.751 176.853 176.300 -0.330 0.000 1.076 280 R CA -0.051 55.861 56.100 -0.313 0.000 1.093 280 R CB 0.019 30.127 30.300 -0.320 0.000 1.400 280 R HN 0.625 nan 8.270 nan 0.000 0.583 281 G N 1.187 109.552 108.800 -0.725 0.000 2.606 281 G HA2 0.058 4.017 3.960 -0.002 0.000 0.262 281 G HA3 0.058 4.017 3.960 -0.002 0.000 0.262 281 G C 0.265 174.567 174.900 -0.995 0.000 1.394 281 G CA -0.526 44.031 45.100 -0.904 0.000 1.044 281 G HN 0.244 nan 8.290 nan 0.000 0.553 282 N N -0.476 117.582 118.700 -1.070 0.000 2.758 282 N HA 0.264 5.003 4.740 -0.002 0.000 0.293 282 N C -0.704 174.527 175.510 -0.466 0.000 1.273 282 N CA -0.348 52.076 53.050 -1.043 0.000 1.022 282 N CB -0.376 37.190 38.487 -1.534 0.000 1.334 282 N HN 0.464 nan 8.380 nan 0.000 0.519 283 F N -2.623 117.071 119.950 -0.427 0.000 2.900 283 F HA 0.629 5.155 4.527 -0.002 0.000 0.321 283 F C -1.430 174.227 175.800 -0.238 0.000 1.160 283 F CA -1.564 56.254 58.000 -0.304 0.000 0.890 283 F CB 0.541 39.365 39.000 -0.294 0.000 1.334 283 F HN -0.108 nan 8.300 nan 0.000 0.459 284 V N -0.683 119.250 119.914 0.031 0.000 3.001 284 V HA 0.810 4.929 4.120 -0.002 0.000 0.314 284 V C -1.820 174.360 176.094 0.144 0.000 1.099 284 V CA -0.943 61.349 62.300 -0.013 0.000 0.989 284 V CB 2.067 33.832 31.823 -0.096 0.000 1.040 284 V HN 1.035 nan 8.190 nan 0.000 0.434 285 F N 2.278 122.168 119.950 -0.100 0.000 2.495 285 F HA 0.855 5.381 4.527 -0.002 0.000 0.327 285 F C -0.559 175.076 175.800 -0.275 0.000 1.103 285 F CA -0.721 57.165 58.000 -0.189 0.000 0.949 285 F CB 2.073 40.915 39.000 -0.263 0.000 1.142 285 F HN 0.512 nan 8.300 nan 0.000 0.457 286 V N 6.655 126.088 119.914 -0.802 0.000 2.531 286 V HA 0.381 4.500 4.120 -0.002 0.000 0.301 286 V C -0.248 175.449 176.094 -0.661 0.000 1.034 286 V CA -0.893 61.092 62.300 -0.524 0.000 0.865 286 V CB 1.378 32.969 31.823 -0.386 0.000 0.995 286 V HN 0.663 nan 8.190 nan 0.000 0.424 290 K N 1.097 121.540 120.400 0.072 0.000 2.031 290 K HA -0.322 3.997 4.320 -0.002 0.000 0.228 290 K C 1.431 178.065 176.600 0.056 0.000 1.050 290 K CA 2.180 58.501 56.287 0.057 0.000 0.980 290 K CB -0.120 32.410 32.500 0.050 0.000 0.738 290 K HN 0.457 nan 8.250 nan 0.000 0.451 291 E N 0.510 120.744 120.200 0.057 0.000 2.049 291 E HA -0.253 4.096 4.350 -0.002 0.000 0.198 291 E C 2.095 178.751 176.600 0.092 0.000 1.007 291 E CA 1.390 57.827 56.400 0.060 0.000 0.809 291 E CB -0.299 29.429 29.700 0.048 0.000 0.749 291 E HN 0.485 nan 8.360 nan 0.000 0.450 292 E N 1.001 121.268 120.200 0.112 0.000 2.072 292 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 292 E C 2.177 178.902 176.600 0.209 0.000 0.985 292 E CA 1.182 57.697 56.400 0.192 0.000 0.801 292 E CB 0.049 29.857 29.700 0.180 0.000 0.750 292 E HN 0.092 nan 8.360 nan 0.000 0.452 293 K N 0.543 121.006 120.400 0.105 0.000 2.025 293 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 293 K C 2.192 178.794 176.600 0.004 0.000 1.049 293 K CA 1.641 57.942 56.287 0.023 0.000 0.933 293 K CB -0.114 32.391 32.500 0.007 0.000 0.714 293 K HN -0.036 nan 8.250 nan 0.000 0.438 294 E N 0.944 121.163 120.200 0.032 0.000 2.097 294 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 294 E C 1.986 178.617 176.600 0.052 0.000 1.000 294 E CA 1.466 57.881 56.400 0.024 0.000 0.804 294 E CB -0.114 29.604 29.700 0.030 0.000 0.740 294 E HN 0.131 nan 8.360 nan 0.000 0.454 295 R N 0.344 120.915 120.500 0.118 0.000 2.082 295 R HA -0.051 4.288 4.340 -0.002 0.000 0.234 295 R C 2.463 178.889 176.300 0.210 0.000 1.136 295 R CA 1.616 57.834 56.100 0.196 0.000 0.935 295 R CB -1.148 29.333 30.300 0.302 0.000 0.842 295 R HN 0.387 nan 8.270 nan 0.000 0.430 296 L N -0.078 121.201 121.223 0.092 0.000 1.956 296 L HA -0.258 4.081 4.340 -0.002 0.000 0.216 296 L C 1.953 178.757 176.870 -0.110 0.000 1.073 296 L CA 1.743 56.405 54.840 -0.297 0.000 0.762 296 L CB -0.534 41.013 42.059 -0.853 0.000 0.889 296 L HN 0.237 nan 8.230 nan 0.000 0.433 297 L N 0.399 121.552 121.223 -0.117 0.000 2.064 297 L HA -0.299 4.040 4.340 -0.002 0.000 0.216 297 L C 2.582 179.424 176.870 -0.047 0.000 1.077 297 L CA 2.129 56.911 54.840 -0.095 0.000 0.766 297 L CB -0.888 41.120 42.059 -0.085 0.000 0.890 297 L HN 0.394 nan 8.230 nan 0.000 0.435 298 E N -1.303 118.902 120.200 0.009 0.000 2.051 298 E HA -0.275 4.073 4.350 -0.002 0.000 0.192 298 E C 2.285 178.921 176.600 0.061 0.000 0.991 298 E CA 1.672 58.093 56.400 0.035 0.000 0.799 298 E CB -0.249 29.489 29.700 0.063 0.000 0.748 298 E HN 0.648 nan 8.360 nan 0.000 0.449 299 H N 0.071 119.153 119.070 0.020 0.000 2.326 299 H HA 0.026 4.581 4.556 -0.002 0.000 0.301 299 H C 1.993 177.319 175.328 -0.003 0.000 1.081 299 H CA 1.962 58.029 56.048 0.032 0.000 1.334 299 H CB -0.426 29.389 29.762 0.089 0.000 1.385 299 H HN 0.205 nan 8.280 nan 0.000 0.504 300 L N 0.071 121.150 121.223 -0.239 0.000 2.127 300 L HA -0.177 4.162 4.340 -0.002 0.000 0.211 300 L C 2.761 179.506 176.870 -0.209 0.000 1.089 300 L CA 1.591 56.258 54.840 -0.289 0.000 0.757 300 L CB -0.459 41.488 42.059 -0.188 0.000 0.899 300 L HN 0.326 nan 8.230 nan 0.000 0.434 301 R N -0.495 119.926 120.500 -0.132 0.000 2.241 301 R HA -0.124 4.215 4.340 -0.002 0.000 0.224 301 R C 1.729 177.980 176.300 -0.081 0.000 1.101 301 R CA 1.476 57.525 56.100 -0.084 0.000 0.995 301 R CB 0.008 30.278 30.300 -0.050 0.000 0.870 301 R HN 0.247 nan 8.270 nan 0.000 0.463 302 T N -0.586 113.898 114.554 -0.117 0.000 3.057 302 T HA 0.055 4.403 4.350 -0.002 0.000 0.254 302 T C 1.123 175.747 174.700 -0.126 0.000 1.094 302 T CA 0.506 62.554 62.100 -0.087 0.000 1.088 302 T CB 0.247 69.098 68.868 -0.029 0.000 0.934 302 T HN -0.000 nan 8.240 nan 0.000 0.497 303 K N 1.515 121.783 120.400 -0.220 0.000 2.417 303 K HA 0.241 4.560 4.320 -0.002 0.000 0.196 303 K C 0.738 177.277 176.600 -0.102 0.000 1.023 303 K CA -0.080 56.098 56.287 -0.182 0.000 1.122 303 K CB -0.162 32.170 32.500 -0.280 0.000 0.850 303 K HN 0.026 nan 8.250 nan 0.000 0.521 304 N N -0.835 117.816 118.700 -0.081 0.000 2.900 304 N HA -0.209 4.530 4.740 -0.002 0.000 0.240 304 N C -0.310 175.179 175.510 -0.035 0.000 0.953 304 N CA 1.074 54.098 53.050 -0.043 0.000 0.950 304 N CB -1.237 37.235 38.487 -0.026 0.000 1.102 304 N HN 0.197 nan 8.380 nan 0.000 0.593 305 V N 0.252 120.125 119.914 -0.069 0.000 2.863 305 V HA 0.768 4.886 4.120 -0.002 0.000 0.307 305 V C -0.002 176.044 176.094 -0.080 0.000 1.061 305 V CA 0.215 62.475 62.300 -0.067 0.000 1.024 305 V CB 1.727 33.493 31.823 -0.096 0.000 1.049 305 V HN 0.267 nan 8.190 nan 0.000 0.471 306 A N 5.484 128.244 122.820 -0.100 0.000 2.427 306 A HA 0.795 5.114 4.320 -0.002 0.000 0.298 306 A C -0.803 176.612 177.584 -0.280 0.000 1.036 306 A CA 0.019 51.963 52.037 -0.155 0.000 0.701 306 A CB 1.653 20.610 19.000 -0.071 0.000 1.250 306 A HN 2.055 nan 8.150 nan 0.000 0.412 307 V N -0.220 119.541 119.914 -0.255 0.000 3.001 307 V HA 0.934 5.053 4.120 -0.002 0.000 0.314 307 V C -0.304 175.632 176.094 -0.263 0.000 1.099 307 V CA -1.159 60.980 62.300 -0.269 0.000 0.989 307 V CB 1.659 33.352 31.823 -0.218 0.000 1.040 307 V HN 1.045 nan 8.190 nan 0.000 0.434 308 R N 1.953 122.303 120.500 -0.250 0.000 2.390 308 R HA 0.644 4.983 4.340 -0.002 0.000 0.291 308 R C -0.025 176.105 176.300 -0.284 0.000 1.070 308 R CA 0.592 56.528 56.100 -0.274 0.000 1.014 308 R CB 1.129 31.294 30.300 -0.225 0.000 1.007 308 R HN 1.129 nan 8.270 nan 0.000 0.466 309 S N 3.083 118.541 115.700 -0.404 0.000 2.549 309 S HA 0.740 5.209 4.470 -0.002 0.000 0.297 309 S C -1.388 172.859 174.600 -0.589 0.000 1.115 309 S CA -0.464 57.534 58.200 -0.336 0.000 1.059 309 S CB 0.305 63.373 63.200 -0.220 0.000 1.046 309 S HN 0.386 nan 8.310 nan 0.000 0.506 310 F N 1.847 121.807 119.950 0.017 0.000 2.601 310 F HA 0.543 5.069 4.527 -0.002 0.000 0.309 310 F C 1.099 176.965 175.800 0.110 0.000 1.089 310 F CA -1.012 57.047 58.000 0.098 0.000 0.940 310 F CB 1.534 40.681 39.000 0.245 0.000 1.273 310 F HN 0.660 nan 8.300 nan 0.000 0.450 311 R N 0.972 121.660 120.500 0.313 0.000 2.159 311 R HA -0.231 4.108 4.340 -0.002 0.000 0.249 311 R C 1.008 177.454 176.300 0.243 0.000 1.136 311 R CA 2.668 58.903 56.100 0.225 0.000 0.951 311 R CB -0.045 30.383 30.300 0.212 0.000 0.876 311 R HN 0.805 nan 8.270 nan 0.000 0.440 312 E N -1.102 119.309 120.200 0.352 0.000 2.478 312 E HA 0.132 4.481 4.350 -0.002 0.000 0.194 312 E C 0.550 177.362 176.600 0.353 0.000 1.045 312 E CA 0.332 56.978 56.400 0.410 0.000 0.868 312 E CB 0.854 30.923 29.700 0.615 0.000 0.885 312 E HN 0.557 nan 8.360 nan 0.000 0.505 313 G N 0.287 109.182 108.800 0.159 0.000 2.333 313 G HA2 0.196 4.155 3.960 -0.002 0.000 0.288 313 G HA3 0.196 4.155 3.960 -0.002 0.000 0.288 313 G C -1.248 173.451 174.900 -0.334 0.000 1.286 313 G CA -0.419 44.563 45.100 -0.198 0.000 0.865 313 G HN 0.121 nan 8.290 nan 0.000 0.506 314 V N -2.003 117.584 119.914 -0.546 0.000 2.732 314 V HA 0.899 5.017 4.120 -0.002 0.000 0.310 314 V C 0.095 175.917 176.094 -0.453 0.000 1.053 314 V CA -1.123 60.961 62.300 -0.360 0.000 0.957 314 V CB 1.842 33.498 31.823 -0.279 0.000 1.018 314 V HN 0.914 nan 8.190 nan 0.000 0.452 315 R N 3.443 123.930 120.500 -0.022 0.000 2.275 315 R HA 0.575 4.914 4.340 -0.002 0.000 0.326 315 R C -1.408 174.877 176.300 -0.026 0.000 0.973 315 R CA -0.560 55.619 56.100 0.132 0.000 0.854 315 R CB 0.988 31.502 30.300 0.356 0.000 1.156 315 R HN 0.904 nan 8.270 nan 0.000 0.487 316 I N 3.728 124.270 120.570 -0.047 0.000 2.321 316 I HA 0.175 4.344 4.170 -0.002 0.000 0.291 316 I C 0.521 176.625 176.117 -0.021 0.000 0.998 316 I CA -0.429 60.818 61.300 -0.088 0.000 1.227 316 I CB 1.975 39.892 38.000 -0.138 0.000 1.368 316 I HN 0.415 nan 8.210 nan 0.000 0.466 317 T N 6.111 120.627 114.554 -0.063 0.000 2.899 317 T HA 0.347 4.696 4.350 -0.002 0.000 0.295 317 T C 0.355 175.013 174.700 -0.071 0.000 1.033 317 T CA -0.349 61.732 62.100 -0.031 0.000 1.084 317 T CB 0.940 69.763 68.868 -0.075 0.000 0.979 317 T HN 0.185 nan 8.240 nan 0.000 0.532 318 I N 1.873 122.383 120.570 -0.100 0.000 2.532 318 I HA 0.490 4.658 4.170 -0.002 0.000 0.292 318 I C 1.034 177.089 176.117 -0.103 0.000 1.014 318 I CA 0.202 61.425 61.300 -0.128 0.000 1.340 318 I CB 0.957 38.843 38.000 -0.190 0.000 1.422 318 I HN 0.839 nan 8.210 nan 0.000 0.528 319 G N 5.685 114.445 108.800 -0.067 0.000 3.195 319 G HA2 0.401 4.359 3.960 -0.002 0.000 0.217 319 G HA3 0.401 4.359 3.960 -0.002 0.000 0.217 319 G C -0.558 174.363 174.900 0.034 0.000 1.166 319 G CA -0.541 44.534 45.100 -0.043 0.000 0.812 319 G HN 0.446 nan 8.290 nan 0.000 0.617 320 K N 0.155 120.604 120.400 0.081 0.000 2.120 320 K HA 0.293 4.612 4.320 -0.002 0.000 0.245 320 K C 1.564 178.291 176.600 0.212 0.000 1.024 320 K CA -0.694 55.720 56.287 0.211 0.000 0.906 320 K CB 1.078 33.690 32.500 0.187 0.000 1.051 320 K HN 0.236 nan 8.250 nan 0.000 0.491 321 R N 1.590 122.269 120.500 0.298 0.000 2.132 321 R HA -0.254 4.085 4.340 -0.002 0.000 0.233 321 R C 2.117 178.477 176.300 0.100 0.000 1.125 321 R CA 2.039 58.256 56.100 0.195 0.000 0.914 321 R CB -0.512 29.910 30.300 0.204 0.000 0.845 321 R HN 0.788 nan 8.270 nan 0.000 0.431 322 E N 0.628 120.883 120.200 0.092 0.000 2.113 322 E HA -0.276 4.072 4.350 -0.002 0.000 0.210 322 E C 1.847 178.470 176.600 0.038 0.000 1.040 322 E CA 2.197 58.631 56.400 0.056 0.000 0.847 322 E CB -0.002 29.730 29.700 0.053 0.000 0.755 322 E HN 0.422 nan 8.360 nan 0.000 0.459 323 E N -0.096 120.129 120.200 0.042 0.000 2.023 323 E HA -0.207 4.141 4.350 -0.002 0.000 0.196 323 E C 2.112 178.709 176.600 -0.005 0.000 1.003 323 E CA 1.226 57.636 56.400 0.015 0.000 0.809 323 E CB -0.254 29.456 29.700 0.017 0.000 0.755 323 E HN 0.345 nan 8.360 nan 0.000 0.449 324 N N 1.307 120.006 118.700 -0.001 0.000 2.094 324 N HA -0.113 4.626 4.740 -0.002 0.000 0.191 324 N C 0.644 176.134 175.510 -0.034 0.000 1.023 324 N CA 0.934 53.963 53.050 -0.034 0.000 0.857 324 N CB -0.372 38.088 38.487 -0.044 0.000 1.013 324 N HN 0.190 nan 8.380 nan 0.000 0.426 328 L N 1.479 122.664 121.223 -0.064 0.000 2.056 328 L HA 0.005 4.344 4.340 -0.002 0.000 0.207 328 L C 2.507 179.371 176.870 -0.009 0.000 1.078 328 L CA 1.884 56.693 54.840 -0.052 0.000 0.749 328 L CB -0.814 41.222 42.059 -0.038 0.000 0.901 328 L HN 0.184 nan 8.230 nan 0.000 0.433 329 R N -0.147 120.356 120.500 0.006 0.000 2.066 329 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 329 R C 2.080 178.416 176.300 0.060 0.000 1.131 329 R CA 1.211 57.331 56.100 0.034 0.000 0.955 329 R CB -0.196 30.123 30.300 0.032 0.000 0.851 329 R HN 0.365 nan 8.270 nan 0.000 0.432 330 E N 0.782 121.014 120.200 0.053 0.000 2.051 330 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 330 E C 2.120 178.794 176.600 0.123 0.000 0.991 330 E CA 0.912 57.371 56.400 0.099 0.000 0.799 330 E CB -0.348 29.388 29.700 0.059 0.000 0.748 330 E HN 0.336 nan 8.360 nan 0.000 0.449 331 L N 0.875 122.122 121.223 0.040 0.000 2.456 331 L HA -0.113 4.226 4.340 -0.002 0.000 0.224 331 L C 2.395 179.432 176.870 0.279 0.000 1.148 331 L CA 0.714 55.599 54.840 0.076 0.000 0.825 331 L CB -0.146 41.763 42.059 -0.250 0.000 0.937 331 L HN 0.151 nan 8.230 nan 0.000 0.450 332 E N -0.038 120.273 120.200 0.186 0.000 2.216 332 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 332 E C 2.001 178.689 176.600 0.148 0.000 0.973 332 E CA 0.953 57.459 56.400 0.176 0.000 0.851 332 E CB 0.452 30.215 29.700 0.105 0.000 0.804 332 E HN 0.402 nan 8.360 nan 0.000 0.477 333 V N -1.229 118.772 119.914 0.145 0.000 3.235 333 V HA 0.023 4.142 4.120 -0.002 0.000 0.259 333 V C 1.929 178.091 176.094 0.114 0.000 1.133 333 V CA 0.447 62.806 62.300 0.097 0.000 1.128 333 V CB -0.602 31.264 31.823 0.071 0.000 0.757 333 V HN 0.125 nan 8.190 nan 0.000 0.469 334 F N 1.767 121.746 119.950 0.047 0.000 2.053 334 F HA 0.264 4.790 4.527 -0.002 0.000 0.292 334 F C 1.468 177.290 175.800 0.036 0.000 1.125 334 F CA 1.414 59.440 58.000 0.044 0.000 1.193 334 F CB 0.212 39.274 39.000 0.103 0.000 0.996 334 F HN 0.092 nan 8.300 nan 0.000 0.470 335 K N 0.000 120.552 120.400 0.254 0.000 2.780 335 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 335 K CA 0.000 56.310 56.287 0.038 0.000 0.838 335 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543