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 3a3u_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALRLGFSPCP NDTFIFYALV HGRVESPVPL EPVLEDVETL NRWALEGRLP DATA SEQUENCE LTKLSYAAYA QVRDRYVALR SGGALGRGVG PLVVARGPLQ ALEGLRVAVP DATA SEQUENCE GRHTTAYFLL SLYAQGFVPV EVRYDRILPM VAQGEVEAGL IIHESRFTYP DATA SEQUENCE RYGLVQVVDL GAWWEERTGL PLPLGAILAR RDLGEGLIRA LDEAVRRSVA DATA SEQUENCE YALAHPEEAL DYMRAHAQEL SDEVIWAHVH TYVNAFSLDV GEEGERAVAR DATA SEQUENCE LFAEAEARGL AAPSPRPLFV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.571 177.584 -0.022 0.000 1.274 3 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 3 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 4 L N 2.587 123.799 121.223 -0.017 0.000 2.275 4 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 4 L C -0.034 176.827 176.870 -0.014 0.000 1.046 4 L CA -0.659 54.174 54.840 -0.011 0.000 0.805 4 L CB 1.378 43.437 42.059 0.000 0.000 1.193 4 L HN 0.305 nan 8.230 nan 0.000 0.426 5 R N 3.164 123.654 120.500 -0.017 0.000 2.442 5 R HA 0.329 4.668 4.340 -0.000 0.000 0.291 5 R C -0.742 175.552 176.300 -0.010 0.000 1.069 5 R CA -0.585 55.502 56.100 -0.022 0.000 1.022 5 R CB 0.840 31.124 30.300 -0.027 0.000 0.976 5 R HN 0.257 nan 8.270 nan 0.000 0.443 6 L N 1.922 123.125 121.223 -0.034 0.000 2.342 6 L HA 0.467 4.807 4.340 -0.000 0.000 0.276 6 L C -0.350 176.459 176.870 -0.102 0.000 0.997 6 L CA -0.081 54.734 54.840 -0.042 0.000 0.838 6 L CB 1.715 43.747 42.059 -0.045 0.000 1.224 6 L HN 0.662 nan 8.230 nan 0.000 0.416 7 G N 4.579 113.346 108.800 -0.054 0.000 2.356 7 G HA2 0.596 4.555 3.960 -0.000 0.000 0.298 7 G HA3 0.596 4.555 3.960 -0.000 0.000 0.298 7 G C -1.075 173.789 174.900 -0.059 0.000 1.145 7 G CA -0.295 44.740 45.100 -0.108 0.000 0.850 7 G HN 0.762 nan 8.290 nan 0.000 0.487 8 F N 0.069 119.908 119.950 -0.185 0.000 2.817 8 F HA 0.743 5.270 4.527 -0.000 0.000 0.317 8 F C -0.101 175.621 175.800 -0.129 0.000 1.168 8 F CA -1.373 56.539 58.000 -0.147 0.000 0.911 8 F CB 0.987 39.882 39.000 -0.175 0.000 1.337 8 F HN 0.628 nan 8.300 nan 0.000 0.464 9 S N 0.127 115.930 115.700 0.171 0.000 2.672 9 S HA 0.570 5.040 4.470 -0.000 0.000 0.276 9 S C -2.184 172.426 174.600 0.017 0.000 1.207 9 S CA -1.289 56.904 58.200 -0.011 0.000 1.002 9 S CB 1.501 64.651 63.200 -0.084 0.000 0.998 9 S HN 0.675 nan 8.310 nan 0.000 0.542 10 P HA 0.220 nan 4.420 nan 0.000 0.256 10 P C -0.225 177.010 177.300 -0.109 0.000 1.335 10 P CA -0.264 62.783 63.100 -0.089 0.000 0.808 10 P CB -0.787 30.888 31.700 -0.042 0.000 1.305 11 C N 1.528 120.709 119.300 -0.199 0.000 2.605 11 C HA 0.174 4.634 4.460 -0.000 0.000 0.404 11 C C -0.485 174.348 174.990 -0.261 0.000 1.284 11 C CA -1.057 57.750 59.018 -0.352 0.000 2.199 11 C CB 0.547 27.944 27.740 -0.572 0.000 2.647 11 C HN 0.195 nan 8.230 nan 0.000 0.604 12 P HA -0.160 nan 4.420 nan 0.000 0.217 12 P C 1.333 178.636 177.300 0.006 0.000 1.148 12 P CA 1.519 64.479 63.100 -0.235 0.000 0.828 12 P CB -0.100 31.384 31.700 -0.360 0.000 0.783 13 N N -0.645 118.119 118.700 0.107 0.000 2.142 13 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 13 N C 1.137 176.751 175.510 0.174 0.000 1.023 13 N CA 1.628 54.811 53.050 0.223 0.000 0.852 13 N CB -1.213 37.432 38.487 0.263 0.000 0.998 13 N HN 0.081 nan 8.380 nan 0.000 0.424 14 D N 0.624 121.095 120.400 0.119 0.000 2.123 14 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 14 D C 2.034 178.399 176.300 0.109 0.000 0.976 14 D CA 2.173 56.255 54.000 0.137 0.000 0.831 14 D CB -0.593 40.358 40.800 0.252 0.000 0.974 14 D HN 0.575 nan 8.370 nan 0.000 0.469 15 T N -1.284 113.360 114.554 0.151 0.000 2.867 15 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 15 T C 1.993 176.914 174.700 0.367 0.000 1.057 15 T CA 0.505 62.734 62.100 0.215 0.000 1.136 15 T CB -0.725 68.106 68.868 -0.061 0.000 0.874 15 T HN 0.113 nan 8.240 nan 0.000 0.466 16 F N 1.732 121.755 119.950 0.123 0.000 2.102 16 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 16 F C 2.060 177.933 175.800 0.121 0.000 1.105 16 F CA 1.001 59.083 58.000 0.136 0.000 1.239 16 F CB -0.255 38.789 39.000 0.074 0.000 0.991 16 F HN 0.045 nan 8.300 nan 0.000 0.474 17 I N -0.841 119.805 120.570 0.127 0.000 2.286 17 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 17 I C 1.495 177.352 176.117 -0.432 0.000 1.115 17 I CA 1.313 62.491 61.300 -0.203 0.000 1.392 17 I CB -0.354 37.417 38.000 -0.382 0.000 1.065 17 I HN 0.089 nan 8.210 nan 0.000 0.418 18 F N -1.367 118.501 119.950 -0.136 0.000 2.727 18 F HA 0.030 4.557 4.527 -0.000 0.000 0.302 18 F C 1.943 177.708 175.800 -0.058 0.000 1.097 18 F CA -0.276 57.596 58.000 -0.214 0.000 1.330 18 F CB -0.706 37.889 39.000 -0.675 0.000 1.084 18 F HN 0.008 nan 8.300 nan 0.000 0.578 19 Y N 1.544 121.933 120.300 0.148 0.000 2.069 19 Y HA -0.361 4.189 4.550 -0.000 0.000 0.278 19 Y C 2.309 178.247 175.900 0.063 0.000 1.175 19 Y CA 1.827 60.005 58.100 0.131 0.000 1.134 19 Y CB -0.649 37.868 38.460 0.096 0.000 0.965 19 Y HN 0.003 nan 8.280 nan 0.000 0.498 20 A N -0.094 122.512 122.820 -0.356 0.000 1.898 20 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 20 A C 2.190 179.532 177.584 -0.404 0.000 1.181 20 A CA 1.670 53.377 52.037 -0.550 0.000 0.620 20 A CB -1.181 17.600 19.000 -0.364 0.000 0.819 20 A HN 0.523 nan 8.150 nan 0.000 0.442 21 L N -0.224 120.879 121.223 -0.200 0.000 2.046 21 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 21 L C 2.413 179.188 176.870 -0.158 0.000 1.077 21 L CA 1.606 56.379 54.840 -0.113 0.000 0.747 21 L CB -0.422 41.664 42.059 0.044 0.000 0.896 21 L HN 0.174 nan 8.230 nan 0.000 0.432 22 V N -1.187 118.606 119.914 -0.202 0.000 2.667 22 V HA -0.230 3.890 4.120 -0.000 0.000 0.252 22 V C 1.339 177.067 176.094 -0.610 0.000 1.065 22 V CA 1.482 63.575 62.300 -0.346 0.000 1.083 22 V CB -0.857 30.745 31.823 -0.369 0.000 0.692 22 V HN 0.565 nan 8.190 nan 0.000 0.468 23 H N -0.372 118.413 119.070 -0.475 0.000 2.487 23 H HA 0.451 5.007 4.556 -0.000 0.000 0.290 23 H C 1.587 176.707 175.328 -0.346 0.000 1.081 23 H CA 0.355 56.140 56.048 -0.438 0.000 1.116 23 H CB 0.035 29.417 29.762 -0.633 0.000 1.560 23 H HN 0.364 nan 8.280 nan 0.000 0.548 24 G N 1.413 110.069 108.800 -0.240 0.000 2.225 24 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 24 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 24 G C 1.365 176.125 174.900 -0.234 0.000 1.024 24 G CA 0.366 45.350 45.100 -0.192 0.000 0.784 24 G HN 0.309 nan 8.290 nan 0.000 0.507 25 R N -0.872 119.399 120.500 -0.381 0.000 2.240 25 R HA 0.247 4.586 4.340 -0.000 0.000 0.203 25 R C 1.298 177.310 176.300 -0.479 0.000 1.011 25 R CA 1.337 57.110 56.100 -0.546 0.000 1.007 25 R CB -0.329 29.345 30.300 -1.044 0.000 0.911 25 R HN 1.113 nan 8.270 nan 0.000 0.468 26 V N -2.219 117.503 119.914 -0.319 0.000 3.078 26 V HA 0.459 4.579 4.120 -0.000 0.000 0.311 26 V C -0.346 175.688 176.094 -0.100 0.000 1.138 26 V CA -1.379 60.827 62.300 -0.156 0.000 1.007 26 V CB 2.776 34.541 31.823 -0.096 0.000 1.045 26 V HN -0.014 nan 8.190 nan 0.000 0.432 27 E N 1.527 121.697 120.200 -0.049 0.000 2.373 27 E HA 0.483 4.833 4.350 -0.000 0.000 0.267 27 E C -0.353 176.232 176.600 -0.025 0.000 1.032 27 E CA -0.064 56.315 56.400 -0.034 0.000 0.889 27 E CB 1.407 31.098 29.700 -0.014 0.000 0.984 27 E HN 0.792 nan 8.360 nan 0.000 0.425 28 S N 1.822 117.508 115.700 -0.024 0.000 2.536 28 S HA 0.319 4.789 4.470 -0.000 0.000 0.287 28 S C -1.836 172.761 174.600 -0.005 0.000 1.101 28 S CA -1.555 56.639 58.200 -0.010 0.000 0.950 28 S CB 1.237 64.427 63.200 -0.016 0.000 1.056 28 S HN 0.379 nan 8.310 nan 0.000 0.481 29 P HA 0.063 nan 4.420 nan 0.000 0.226 29 P C 0.229 177.530 177.300 0.000 0.000 1.153 29 P CA 0.741 63.844 63.100 0.005 0.000 0.777 29 P CB -0.182 31.526 31.700 0.013 0.000 0.794 30 V N -5.040 114.874 119.914 -0.001 0.000 3.178 30 V HA 0.602 4.722 4.120 -0.000 0.000 0.302 30 V C -3.171 172.916 176.094 -0.012 0.000 1.262 30 V CA -2.721 59.575 62.300 -0.006 0.000 1.030 30 V CB 1.707 33.529 31.823 -0.002 0.000 1.074 30 V HN -0.260 nan 8.190 nan 0.000 0.438 31 P HA 0.465 nan 4.420 nan 0.000 0.272 31 P C -1.106 176.179 177.300 -0.024 0.000 1.230 31 P CA -0.155 62.928 63.100 -0.028 0.000 0.788 31 P CB 1.099 32.781 31.700 -0.030 0.000 0.949 32 L N 0.651 121.855 121.223 -0.032 0.000 2.370 32 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 32 L C 0.369 177.217 176.870 -0.037 0.000 1.002 32 L CA -0.633 54.192 54.840 -0.026 0.000 0.818 32 L CB 2.426 44.477 42.059 -0.012 0.000 1.325 32 L HN 0.377 nan 8.230 nan 0.000 0.418 33 E N 4.107 124.287 120.200 -0.035 0.000 2.267 33 E HA 0.351 4.701 4.350 -0.000 0.000 0.248 33 E C -2.571 173.994 176.600 -0.059 0.000 0.899 33 E CA -1.853 54.521 56.400 -0.044 0.000 0.764 33 E CB 1.771 31.447 29.700 -0.040 0.000 1.227 33 E HN 0.214 nan 8.360 nan 0.000 0.421 34 P HA 0.002 nan 4.420 nan 0.000 0.271 34 P C -0.701 176.457 177.300 -0.236 0.000 1.216 34 P CA -0.273 62.722 63.100 -0.175 0.000 0.776 34 P CB 1.454 33.089 31.700 -0.108 0.000 0.881 35 V N 5.234 124.943 119.914 -0.342 0.000 2.409 35 V HA 0.287 4.407 4.120 -0.000 0.000 0.290 35 V C -1.047 174.797 176.094 -0.417 0.000 1.017 35 V CA -0.887 61.280 62.300 -0.222 0.000 0.841 35 V CB 1.017 32.838 31.823 -0.003 0.000 1.003 35 V HN 0.198 nan 8.190 nan 0.000 0.426 36 L N 7.442 128.421 121.223 -0.408 0.000 2.260 36 L HA 0.694 5.034 4.340 -0.000 0.000 0.289 36 L C 0.264 176.975 176.870 -0.266 0.000 1.057 36 L CA 0.533 55.099 54.840 -0.458 0.000 0.811 36 L CB 1.098 42.881 42.059 -0.460 0.000 1.184 36 L HN 0.625 nan 8.230 nan 0.000 0.429 37 E N 0.976 121.010 120.200 -0.277 0.000 2.429 37 E HA 0.238 4.588 4.350 -0.000 0.000 0.276 37 E C -1.333 175.145 176.600 -0.203 0.000 0.953 37 E CA -0.941 55.300 56.400 -0.266 0.000 0.787 37 E CB 1.948 31.361 29.700 -0.480 0.000 1.307 37 E HN 0.461 nan 8.360 nan 0.000 0.458 38 D N -0.069 120.235 120.400 -0.161 0.000 2.423 38 D HA -0.046 4.593 4.640 -0.000 0.000 0.238 38 D C 1.006 177.236 176.300 -0.117 0.000 1.142 38 D CA 0.139 54.097 54.000 -0.070 0.000 0.884 38 D CB 1.142 41.929 40.800 -0.022 0.000 1.199 38 D HN 0.159 nan 8.370 nan 0.000 0.438 39 V N 2.585 122.474 119.914 -0.040 0.000 2.407 39 V HA -0.181 3.938 4.120 -0.000 0.000 0.248 39 V C 1.901 177.947 176.094 -0.080 0.000 1.055 39 V CA 2.362 64.630 62.300 -0.053 0.000 1.049 39 V CB -0.564 31.265 31.823 0.010 0.000 0.662 39 V HN 0.698 nan 8.190 nan 0.000 0.455 40 E N -0.205 119.961 120.200 -0.057 0.000 2.204 40 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 40 E C 2.103 178.633 176.600 -0.118 0.000 0.989 40 E CA 1.879 58.251 56.400 -0.047 0.000 0.824 40 E CB -0.425 29.261 29.700 -0.024 0.000 0.756 40 E HN 0.654 nan 8.360 nan 0.000 0.477 41 T N 0.536 114.951 114.554 -0.231 0.000 2.777 41 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 41 T C 1.735 176.043 174.700 -0.653 0.000 1.040 41 T CA 1.255 63.078 62.100 -0.462 0.000 1.141 41 T CB -0.197 68.312 68.868 -0.598 0.000 0.868 41 T HN 0.147 nan 8.240 nan 0.000 0.444 42 L N 1.143 122.070 121.223 -0.492 0.000 2.083 42 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 42 L C 2.545 179.333 176.870 -0.136 0.000 1.083 42 L CA 0.848 55.493 54.840 -0.326 0.000 0.752 42 L CB -0.650 41.289 42.059 -0.201 0.000 0.899 42 L HN 0.192 nan 8.230 nan 0.000 0.433 43 N N 0.441 119.073 118.700 -0.113 0.000 2.084 43 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 43 N C 1.947 177.426 175.510 -0.052 0.000 1.030 43 N CA 1.253 54.264 53.050 -0.065 0.000 0.849 43 N CB -0.214 38.278 38.487 0.008 0.000 1.012 43 N HN 0.312 nan 8.380 nan 0.000 0.423 44 R N -0.469 120.028 120.500 -0.006 0.000 2.081 44 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 44 R C 2.006 178.420 176.300 0.189 0.000 1.131 44 R CA 1.052 57.193 56.100 0.069 0.000 0.960 44 R CB -0.247 30.113 30.300 0.099 0.000 0.856 44 R HN 0.310 nan 8.270 nan 0.000 0.436 45 W N 0.647 121.933 121.300 -0.023 0.000 2.342 45 W HA -0.035 4.625 4.660 -0.000 0.000 0.297 45 W C 2.375 178.896 176.519 0.003 0.000 1.213 45 W CA 0.719 58.056 57.345 -0.012 0.000 1.251 45 W CB -0.927 28.523 29.460 -0.017 0.000 1.136 45 W HN 0.181 nan 8.180 nan 0.000 0.526 46 A N -0.159 122.778 122.820 0.194 0.000 2.019 46 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 46 A C 2.076 179.754 177.584 0.157 0.000 1.164 46 A CA 1.231 53.330 52.037 0.104 0.000 0.644 46 A CB -0.918 17.987 19.000 -0.158 0.000 0.805 46 A HN 0.264 nan 8.150 nan 0.000 0.449 47 L N -0.782 120.486 121.223 0.074 0.000 2.191 47 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 47 L C 1.824 178.734 176.870 0.066 0.000 1.103 47 L CA 1.387 56.248 54.840 0.035 0.000 0.769 47 L CB -0.393 41.650 42.059 -0.026 0.000 0.908 47 L HN 0.514 nan 8.230 nan 0.000 0.438 48 E N -0.563 119.692 120.200 0.091 0.000 2.481 48 E HA 0.154 4.504 4.350 -0.000 0.000 0.198 48 E C 1.119 177.756 176.600 0.061 0.000 1.027 48 E CA 0.420 56.852 56.400 0.053 0.000 0.900 48 E CB 0.547 30.260 29.700 0.023 0.000 0.993 48 E HN 0.384 nan 8.360 nan 0.000 0.482 49 G N 2.847 111.743 108.800 0.159 0.000 2.249 49 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.273 49 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.273 49 G C 0.789 175.748 174.900 0.100 0.000 1.036 49 G CA 0.860 46.057 45.100 0.162 0.000 0.824 49 G HN 0.320 nan 8.290 nan 0.000 0.504 50 R N -0.928 119.629 120.500 0.096 0.000 2.073 50 R HA 0.115 4.455 4.340 -0.000 0.000 0.234 50 R C 1.241 177.536 176.300 -0.008 0.000 1.134 50 R CA 1.090 57.166 56.100 -0.040 0.000 0.952 50 R CB -0.125 30.036 30.300 -0.232 0.000 0.850 50 R HN 0.489 nan 8.270 nan 0.000 0.433 51 L N 1.279 122.575 121.223 0.123 0.000 2.343 51 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 51 L C -1.574 175.408 176.870 0.187 0.000 1.056 51 L CA -2.119 52.793 54.840 0.119 0.000 0.804 51 L CB 1.672 43.825 42.059 0.156 0.000 1.203 51 L HN 0.098 nan 8.230 nan 0.000 0.440 52 P HA 0.008 nan 4.420 nan 0.000 0.231 52 P C -0.211 177.186 177.300 0.162 0.000 1.168 52 P CA 0.567 63.725 63.100 0.097 0.000 0.779 52 P CB 0.758 32.476 31.700 0.030 0.000 0.844 53 L N -0.834 120.475 121.223 0.143 0.000 2.476 53 L HA 0.638 4.977 4.340 -0.000 0.000 0.269 53 L C -1.249 175.667 176.870 0.076 0.000 0.965 53 L CA -0.206 54.705 54.840 0.117 0.000 0.845 53 L CB 2.334 44.437 42.059 0.072 0.000 1.259 53 L HN -0.299 nan 8.230 nan 0.000 0.403 54 T N 3.786 118.363 114.554 0.039 0.000 3.012 54 T HA 0.320 4.669 4.350 -0.000 0.000 0.330 54 T C -1.487 173.191 174.700 -0.037 0.000 1.321 54 T CA -0.699 61.394 62.100 -0.011 0.000 1.067 54 T CB 1.198 70.043 68.868 -0.039 0.000 1.235 54 T HN 0.664 nan 8.240 nan 0.000 0.479 55 K N 3.625 124.040 120.400 0.024 0.000 2.326 55 K HA 0.532 4.852 4.320 -0.000 0.000 0.275 55 K C -1.281 175.283 176.600 -0.062 0.000 1.018 55 K CA -0.280 56.030 56.287 0.038 0.000 0.962 55 K CB 0.650 33.240 32.500 0.149 0.000 0.953 55 K HN 0.508 nan 8.250 nan 0.000 0.475 56 L N 1.471 122.626 121.223 -0.114 0.000 2.518 56 L HA 0.252 4.591 4.340 -0.000 0.000 0.257 56 L C -0.840 175.969 176.870 -0.101 0.000 0.980 56 L CA -0.223 54.539 54.840 -0.131 0.000 0.837 56 L CB 2.365 44.297 42.059 -0.211 0.000 1.410 56 L HN 0.641 nan 8.230 nan 0.000 0.410 57 S N 1.407 117.089 115.700 -0.030 0.000 2.562 57 S HA 0.093 4.562 4.470 -0.000 0.000 0.281 57 S C 0.652 175.307 174.600 0.091 0.000 1.333 57 S CA 0.003 58.230 58.200 0.045 0.000 1.052 57 S CB 0.304 63.552 63.200 0.080 0.000 0.884 57 S HN 0.534 nan 8.310 nan 0.000 0.506 58 Y N 2.048 122.436 120.300 0.146 0.000 2.224 58 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 58 Y C 2.464 178.548 175.900 0.307 0.000 1.146 58 Y CA 1.532 59.794 58.100 0.271 0.000 1.182 58 Y CB -0.665 37.925 38.460 0.217 0.000 0.983 58 Y HN 0.834 nan 8.280 nan 0.000 0.524 59 A N -0.287 122.727 122.820 0.323 0.000 1.940 59 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 59 A C 2.406 179.983 177.584 -0.012 0.000 1.176 59 A CA 1.832 53.926 52.037 0.095 0.000 0.631 59 A CB -1.160 17.883 19.000 0.072 0.000 0.814 59 A HN 0.412 nan 8.150 nan 0.000 0.446 60 A N -1.648 121.202 122.820 0.050 0.000 1.968 60 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 60 A C 2.069 179.645 177.584 -0.012 0.000 1.169 60 A CA 1.460 53.480 52.037 -0.028 0.000 0.638 60 A CB -0.709 18.270 19.000 -0.033 0.000 0.812 60 A HN 0.707 nan 8.150 nan 0.000 0.446 61 Y N 1.152 121.413 120.300 -0.066 0.000 2.207 61 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 61 Y C 2.431 178.254 175.900 -0.127 0.000 1.156 61 Y CA 0.813 58.886 58.100 -0.047 0.000 1.182 61 Y CB -0.843 37.654 38.460 0.062 0.000 0.979 61 Y HN 0.295 nan 8.280 nan 0.000 0.521 62 A N 0.063 122.569 122.820 -0.523 0.000 2.186 62 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 62 A C 1.864 179.126 177.584 -0.537 0.000 1.159 62 A CA 1.639 53.062 52.037 -1.023 0.000 0.680 62 A CB -0.402 17.755 19.000 -1.405 0.000 0.787 62 A HN 0.621 nan 8.150 nan 0.000 0.467 63 Q N -0.947 118.665 119.800 -0.313 0.000 2.356 63 Q HA 0.108 4.448 4.340 -0.000 0.000 0.205 63 Q C 0.983 176.916 176.000 -0.112 0.000 0.901 63 Q CA 1.147 56.830 55.803 -0.201 0.000 0.938 63 Q CB 0.346 28.978 28.738 -0.176 0.000 1.081 63 Q HN 0.798 nan 8.270 nan 0.000 0.517 64 V N -3.122 116.759 119.914 -0.056 0.000 2.925 64 V HA 0.342 4.462 4.120 -0.000 0.000 0.361 64 V C 1.129 177.313 176.094 0.151 0.000 1.361 64 V CA -0.395 61.959 62.300 0.089 0.000 1.184 64 V CB 0.119 32.081 31.823 0.230 0.000 1.245 64 V HN -0.018 nan 8.190 nan 0.000 0.575 65 R N 0.053 120.543 120.500 -0.018 0.000 2.241 65 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 65 R C 1.187 177.523 176.300 0.060 0.000 1.101 65 R CA 1.530 57.629 56.100 -0.001 0.000 0.995 65 R CB -0.037 30.149 30.300 -0.190 0.000 0.870 65 R HN 0.521 nan 8.270 nan 0.000 0.463 66 D N -0.324 120.094 120.400 0.029 0.000 2.348 66 D HA -0.044 4.596 4.640 -0.000 0.000 0.211 66 D C 1.607 177.909 176.300 0.002 0.000 0.998 66 D CA 0.700 54.707 54.000 0.013 0.000 0.873 66 D CB 0.325 41.120 40.800 -0.008 0.000 0.925 66 D HN 0.006 nan 8.370 nan 0.000 0.524 67 R N -0.977 119.535 120.500 0.020 0.000 2.250 67 R HA 0.126 4.466 4.340 -0.000 0.000 0.194 67 R C -0.480 175.662 176.300 -0.262 0.000 0.927 67 R CA 0.460 56.488 56.100 -0.121 0.000 1.052 67 R CB 0.248 30.471 30.300 -0.129 0.000 1.055 67 R HN -0.039 nan 8.270 nan 0.000 0.537 68 Y N -1.740 118.617 120.300 0.096 0.000 2.576 68 Y HA 0.590 5.140 4.550 -0.000 0.000 0.346 68 Y C -0.922 175.088 175.900 0.183 0.000 1.018 68 Y CA -1.065 57.100 58.100 0.108 0.000 1.050 68 Y CB 2.271 40.790 38.460 0.097 0.000 1.280 68 Y HN -0.301 nan 8.280 nan 0.000 0.474 69 V N 1.501 121.567 119.914 0.253 0.000 2.823 69 V HA 0.890 5.010 4.120 -0.000 0.000 0.312 69 V C -1.010 175.051 176.094 -0.054 0.000 1.072 69 V CA -0.803 61.598 62.300 0.168 0.000 0.937 69 V CB 1.669 33.571 31.823 0.132 0.000 1.013 69 V HN 0.907 nan 8.190 nan 0.000 0.430 70 A N 6.430 129.118 122.820 -0.221 0.000 2.328 70 A HA 0.709 5.029 4.320 -0.000 0.000 0.284 70 A C -0.256 177.389 177.584 0.101 0.000 1.160 70 A CA -0.510 51.354 52.037 -0.289 0.000 0.818 70 A CB 0.243 18.914 19.000 -0.549 0.000 1.087 70 A HN 0.911 nan 8.150 nan 0.000 0.504 71 L N 2.202 123.492 121.223 0.112 0.000 2.464 71 L HA 0.204 4.544 4.340 -0.000 0.000 0.264 71 L C 1.594 178.645 176.870 0.301 0.000 1.199 71 L CA -0.235 54.715 54.840 0.184 0.000 0.818 71 L CB 0.438 42.570 42.059 0.121 0.000 1.102 71 L HN 0.880 nan 8.230 nan 0.000 0.473 72 R N 0.200 120.827 120.500 0.211 0.000 2.240 72 R HA -0.000 4.339 4.340 -0.000 0.000 0.203 72 R C 0.623 176.956 176.300 0.055 0.000 1.011 72 R CA 0.379 56.521 56.100 0.069 0.000 1.007 72 R CB 0.125 30.408 30.300 -0.028 0.000 0.911 72 R HN 0.775 nan 8.270 nan 0.000 0.468 73 S N -1.859 113.887 115.700 0.078 0.000 2.681 73 S HA 0.563 5.032 4.470 -0.000 0.000 0.299 73 S C 0.955 175.586 174.600 0.052 0.000 1.113 73 S CA -0.130 58.102 58.200 0.053 0.000 1.013 73 S CB 2.020 65.236 63.200 0.028 0.000 1.076 73 S HN 0.275 nan 8.310 nan 0.000 0.534 74 G N -0.129 108.678 108.800 0.011 0.000 2.179 74 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.260 74 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.260 74 G C 0.577 175.488 174.900 0.019 0.000 0.977 74 G CA 0.133 45.199 45.100 -0.056 0.000 0.641 74 G HN 1.359 nan 8.290 nan 0.000 0.533 75 G N -0.562 108.300 108.800 0.103 0.000 2.588 75 G HA2 0.735 4.695 3.960 -0.000 0.000 0.281 75 G HA3 0.735 4.695 3.960 -0.000 0.000 0.281 75 G C 0.062 175.070 174.900 0.180 0.000 1.236 75 G CA 0.207 45.401 45.100 0.156 0.000 0.969 75 G HN 1.598 nan 8.290 nan 0.000 0.504 76 A N -0.184 122.760 122.820 0.207 0.000 2.323 76 A HA 0.722 5.042 4.320 -0.000 0.000 0.305 76 A C -0.886 176.801 177.584 0.171 0.000 1.275 76 A CA -0.332 51.821 52.037 0.194 0.000 0.804 76 A CB 0.606 19.704 19.000 0.164 0.000 1.152 76 A HN 0.498 nan 8.150 nan 0.000 0.487 77 L N 1.402 122.678 121.223 0.089 0.000 2.415 77 L HA 0.984 5.324 4.340 -0.000 0.000 0.256 77 L C 0.438 177.176 176.870 -0.220 0.000 1.010 77 L CA 0.176 54.922 54.840 -0.157 0.000 0.826 77 L CB 2.267 44.072 42.059 -0.422 0.000 1.405 77 L HN 1.192 nan 8.230 nan 0.000 0.410 78 G N -0.057 108.554 108.800 -0.316 0.000 2.341 78 G HA2 0.230 4.190 3.960 -0.000 0.000 0.293 78 G HA3 0.230 4.190 3.960 -0.000 0.000 0.293 78 G C -0.523 174.356 174.900 -0.035 0.000 1.298 78 G CA -0.728 44.300 45.100 -0.120 0.000 0.868 78 G HN 0.394 nan 8.290 nan 0.000 0.540 79 R N -0.639 119.893 120.500 0.054 0.000 2.175 79 R HA 0.211 4.551 4.340 -0.000 0.000 0.202 79 R C 1.712 178.035 176.300 0.039 0.000 1.018 79 R CA 0.777 56.914 56.100 0.061 0.000 1.029 79 R CB 0.639 30.987 30.300 0.080 0.000 0.959 79 R HN 0.569 nan 8.270 nan 0.000 0.480 80 G N 0.909 109.717 108.800 0.013 0.000 4.291 80 G HA2 0.237 4.197 3.960 -0.000 0.000 0.304 80 G HA3 0.237 4.197 3.960 -0.000 0.000 0.304 80 G C 0.516 175.362 174.900 -0.090 0.000 1.264 80 G CA -0.214 44.874 45.100 -0.020 0.000 1.039 80 G HN 0.160 nan 8.290 nan 0.000 0.578 81 V N -3.225 116.648 119.914 -0.068 0.000 3.346 81 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 81 V C 0.974 177.079 176.094 0.019 0.000 1.457 81 V CA 0.052 62.297 62.300 -0.092 0.000 1.069 81 V CB -0.078 31.764 31.823 0.032 0.000 0.944 81 V HN 0.233 nan 8.190 nan 0.000 0.449 82 G N 1.932 110.727 108.800 -0.009 0.000 2.491 82 G HA2 0.473 4.433 3.960 -0.000 0.000 0.242 82 G HA3 0.473 4.433 3.960 -0.000 0.000 0.242 82 G C -2.692 172.186 174.900 -0.036 0.000 1.266 82 G CA -0.852 44.242 45.100 -0.010 0.000 0.844 82 G HN 0.372 nan 8.290 nan 0.000 0.571 83 P HA 0.214 nan 4.420 nan 0.000 0.272 83 P C -0.211 176.997 177.300 -0.153 0.000 1.223 83 P CA -0.071 62.969 63.100 -0.100 0.000 0.784 83 P CB 0.779 32.409 31.700 -0.118 0.000 0.923 84 L N 1.174 122.285 121.223 -0.187 0.000 2.322 84 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 84 L C -0.336 176.353 176.870 -0.302 0.000 1.012 84 L CA -1.254 53.435 54.840 -0.252 0.000 0.815 84 L CB 1.649 43.535 42.059 -0.289 0.000 1.295 84 L HN 0.020 nan 8.230 nan 0.000 0.438 85 V N 2.126 121.832 119.914 -0.345 0.000 2.417 85 V HA 0.521 4.640 4.120 -0.000 0.000 0.291 85 V C -0.082 175.817 176.094 -0.325 0.000 1.024 85 V CA -0.561 61.535 62.300 -0.338 0.000 0.861 85 V CB 1.968 33.564 31.823 -0.378 0.000 0.985 85 V HN 0.542 nan 8.190 nan 0.000 0.436 86 V N 2.139 121.871 119.914 -0.303 0.000 3.001 86 V HA 1.109 5.229 4.120 -0.000 0.000 0.314 86 V C -0.221 175.767 176.094 -0.177 0.000 1.099 86 V CA -0.565 61.557 62.300 -0.297 0.000 0.989 86 V CB 1.742 33.309 31.823 -0.425 0.000 1.040 86 V HN 1.199 nan 8.190 nan 0.000 0.434 87 A N 2.215 124.966 122.820 -0.116 0.000 2.588 87 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 87 A C 0.415 177.993 177.584 -0.011 0.000 1.136 87 A CA -0.756 51.245 52.037 -0.061 0.000 0.681 87 A CB 1.458 20.425 19.000 -0.056 0.000 1.282 87 A HN 0.804 nan 8.150 nan 0.000 0.421 88 R N -0.347 120.156 120.500 0.005 0.000 2.235 88 R HA 0.219 4.559 4.340 -0.000 0.000 0.213 88 R C 0.865 177.183 176.300 0.031 0.000 1.059 88 R CA 1.103 57.221 56.100 0.031 0.000 0.997 88 R CB 0.158 30.475 30.300 0.028 0.000 0.884 88 R HN 0.901 nan 8.270 nan 0.000 0.462 89 G N 0.433 109.243 108.800 0.016 0.000 2.559 89 G HA2 0.279 4.239 3.960 -0.000 0.000 0.291 89 G HA3 0.279 4.239 3.960 -0.000 0.000 0.291 89 G C -2.941 171.963 174.900 0.007 0.000 1.424 89 G CA -1.084 44.027 45.100 0.018 0.000 0.786 89 G HN -0.225 nan 8.290 nan 0.000 0.485 90 P HA 0.335 nan 4.420 nan 0.000 0.267 90 P C -0.733 176.568 177.300 0.001 0.000 1.200 90 P CA 0.105 63.207 63.100 0.004 0.000 0.772 90 P CB 1.081 32.788 31.700 0.010 0.000 0.855 91 L N 1.910 123.131 121.223 -0.002 0.000 2.386 91 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 91 L C 1.900 178.773 176.870 0.005 0.000 0.993 91 L CA -0.579 54.260 54.840 -0.001 0.000 0.819 91 L CB 2.172 44.225 42.059 -0.009 0.000 1.294 91 L HN 0.407 nan 8.230 nan 0.000 0.414 92 Q N 2.349 122.152 119.800 0.005 0.000 2.172 92 Q HA 0.109 4.449 4.340 -0.000 0.000 0.200 92 Q C 0.193 176.195 176.000 0.004 0.000 0.964 92 Q CA 1.263 57.070 55.803 0.006 0.000 0.855 92 Q CB 0.447 29.187 28.738 0.003 0.000 0.918 92 Q HN 0.769 nan 8.270 nan 0.000 0.444 93 A N -1.212 121.610 122.820 0.003 0.000 2.586 93 A HA 0.364 4.684 4.320 -0.000 0.000 0.291 93 A C -0.618 176.972 177.584 0.009 0.000 1.062 93 A CA -0.684 51.352 52.037 -0.001 0.000 0.666 93 A CB 0.181 19.172 19.000 -0.015 0.000 1.281 93 A HN 0.205 nan 8.150 nan 0.000 0.421 94 L N 0.064 121.298 121.223 0.019 0.000 2.592 94 L HA 0.172 4.512 4.340 -0.000 0.000 0.227 94 L C 0.866 177.784 176.870 0.081 0.000 1.127 94 L CA 0.171 55.036 54.840 0.041 0.000 0.884 94 L CB -0.099 41.980 42.059 0.033 0.000 1.065 94 L HN 0.858 nan 8.230 nan 0.000 0.457 95 E N 1.257 121.487 120.200 0.049 0.000 2.585 95 E HA 0.081 4.431 4.350 -0.000 0.000 0.252 95 E C 1.291 177.914 176.600 0.039 0.000 0.981 95 E CA 1.035 57.459 56.400 0.040 0.000 0.943 95 E CB 0.201 29.906 29.700 0.009 0.000 0.923 95 E HN 0.333 nan 8.360 nan 0.000 0.486 96 G N 3.656 112.481 108.800 0.041 0.000 2.189 96 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 96 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 96 G C 0.145 175.072 174.900 0.045 0.000 0.975 96 G CA 0.496 45.614 45.100 0.031 0.000 0.644 96 G HN 0.458 nan 8.290 nan 0.000 0.537 97 L N -0.139 121.125 121.223 0.069 0.000 2.360 97 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 97 L C 1.077 178.001 176.870 0.090 0.000 1.057 97 L CA -1.076 53.800 54.840 0.060 0.000 0.803 97 L CB 0.992 43.075 42.059 0.040 0.000 1.207 97 L HN 0.048 nan 8.230 nan 0.000 0.445 98 R N 1.038 121.574 120.500 0.060 0.000 2.340 98 R HA 0.468 4.808 4.340 -0.000 0.000 0.300 98 R C -1.083 175.245 176.300 0.046 0.000 1.069 98 R CA -0.412 55.730 56.100 0.070 0.000 0.984 98 R CB 1.272 31.597 30.300 0.042 0.000 1.003 98 R HN 0.297 nan 8.270 nan 0.000 0.459 99 V N 2.737 122.691 119.914 0.068 0.000 2.443 99 V HA 0.363 4.483 4.120 -0.000 0.000 0.293 99 V C 0.002 176.095 176.094 -0.002 0.000 1.021 99 V CA -1.026 61.256 62.300 -0.030 0.000 0.848 99 V CB 1.648 33.352 31.823 -0.199 0.000 0.998 99 V HN 0.925 nan 8.190 nan 0.000 0.424 100 A N 5.063 127.865 122.820 -0.030 0.000 2.450 100 A HA 0.690 5.010 4.320 -0.000 0.000 0.255 100 A C -0.038 177.535 177.584 -0.019 0.000 1.096 100 A CA -0.109 51.920 52.037 -0.014 0.000 0.778 100 A CB 0.522 19.501 19.000 -0.036 0.000 1.031 100 A HN 1.506 nan 8.150 nan 0.000 0.494 101 V N 0.363 120.297 119.914 0.034 0.000 2.914 101 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 101 V C -2.371 173.757 176.094 0.056 0.000 1.084 101 V CA -1.781 60.557 62.300 0.064 0.000 0.963 101 V CB 2.122 34.081 31.823 0.226 0.000 1.025 101 V HN 0.641 nan 8.190 nan 0.000 0.432 102 P HA 0.302 nan 4.420 nan 0.000 0.249 102 P C 0.562 177.876 177.300 0.023 0.000 1.229 102 P CA 0.987 64.113 63.100 0.043 0.000 0.788 102 P CB 0.424 32.141 31.700 0.028 0.000 1.072 103 G N 1.479 110.283 108.800 0.007 0.000 2.196 103 G HA2 0.001 3.961 3.960 -0.000 0.000 0.215 103 G HA3 0.001 3.961 3.960 -0.000 0.000 0.215 103 G C 0.466 175.267 174.900 -0.165 0.000 1.640 103 G CA -0.601 44.459 45.100 -0.068 0.000 0.946 103 G HN 0.148 nan 8.290 nan 0.000 0.710 104 R N 0.680 120.919 120.500 -0.434 0.000 2.193 104 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 104 R C 0.800 176.772 176.300 -0.547 0.000 1.110 104 R CA 1.499 57.088 56.100 -0.852 0.000 0.988 104 R CB -0.102 29.669 30.300 -0.881 0.000 0.871 104 R HN 0.542 nan 8.270 nan 0.000 0.458 105 H N 1.211 120.207 119.070 -0.123 0.000 2.551 105 H HA 0.102 4.657 4.556 -0.000 0.000 0.271 105 H C 0.414 175.760 175.328 0.029 0.000 0.984 105 H CA 0.777 56.800 56.048 -0.040 0.000 1.164 105 H CB 0.282 30.014 29.762 -0.050 0.000 1.437 105 H HN 0.333 nan 8.280 nan 0.000 0.550 106 T N -1.478 113.163 114.554 0.146 0.000 2.860 106 T HA 0.048 4.398 4.350 -0.000 0.000 0.299 106 T C 1.518 176.342 174.700 0.208 0.000 1.045 106 T CA -0.159 62.025 62.100 0.140 0.000 1.071 106 T CB 1.391 70.309 68.868 0.084 0.000 0.985 106 T HN -0.001 nan 8.240 nan 0.000 0.537 107 T N 1.567 116.227 114.554 0.175 0.000 2.867 107 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 107 T C 2.404 177.203 174.700 0.164 0.000 1.057 107 T CA 1.129 63.361 62.100 0.219 0.000 1.136 107 T CB -0.739 68.227 68.868 0.162 0.000 0.874 107 T HN 0.806 nan 8.240 nan 0.000 0.466 108 A N 0.773 123.642 122.820 0.082 0.000 1.883 108 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 108 A C 2.087 179.687 177.584 0.026 0.000 1.186 108 A CA 1.707 53.748 52.037 0.006 0.000 0.624 108 A CB -1.107 17.871 19.000 -0.037 0.000 0.822 108 A HN 0.579 nan 8.150 nan 0.000 0.444 109 Y N -0.959 119.359 120.300 0.029 0.000 2.181 109 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 109 Y C 2.056 178.044 175.900 0.147 0.000 1.146 109 Y CA 1.861 59.999 58.100 0.064 0.000 1.164 109 Y CB -0.504 38.000 38.460 0.074 0.000 0.982 109 Y HN 0.380 nan 8.280 nan 0.000 0.515 110 F N -0.518 119.549 119.950 0.195 0.000 2.095 110 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 110 F C 1.985 177.817 175.800 0.053 0.000 1.104 110 F CA 1.191 59.279 58.000 0.146 0.000 1.232 110 F CB -0.266 38.822 39.000 0.146 0.000 0.987 110 F HN 0.027 nan 8.300 nan 0.000 0.475 111 L N 0.181 121.289 121.223 -0.191 0.000 2.093 111 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 111 L C 2.435 179.129 176.870 -0.293 0.000 1.085 111 L CA 1.304 55.973 54.840 -0.286 0.000 0.755 111 L CB -1.338 40.634 42.059 -0.145 0.000 0.904 111 L HN 0.352 nan 8.230 nan 0.000 0.435 112 L N 0.139 121.180 121.223 -0.304 0.000 2.083 112 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 112 L C 2.780 179.526 176.870 -0.207 0.000 1.083 112 L CA 2.131 56.749 54.840 -0.371 0.000 0.752 112 L CB -0.609 41.129 42.059 -0.535 0.000 0.899 112 L HN 0.362 nan 8.230 nan 0.000 0.433 113 S N -1.348 114.249 115.700 -0.172 0.000 2.423 113 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 113 S C 1.966 176.546 174.600 -0.033 0.000 1.014 113 S CA 1.159 59.356 58.200 -0.005 0.000 0.965 113 S CB -0.739 62.484 63.200 0.039 0.000 0.785 113 S HN 0.529 nan 8.310 nan 0.000 0.495 114 L N -0.767 120.368 121.223 -0.147 0.000 2.179 114 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 114 L C 2.563 179.404 176.870 -0.048 0.000 1.096 114 L CA 1.427 56.247 54.840 -0.033 0.000 0.779 114 L CB -0.549 41.544 42.059 0.057 0.000 0.922 114 L HN 0.380 nan 8.230 nan 0.000 0.443 115 Y N 0.579 120.567 120.300 -0.520 0.000 2.243 115 Y HA 0.159 4.708 4.550 -0.000 0.000 0.293 115 Y C 0.892 176.578 175.900 -0.356 0.000 1.124 115 Y CA 0.597 58.200 58.100 -0.829 0.000 1.159 115 Y CB 0.243 38.004 38.460 -1.164 0.000 1.008 115 Y HN 0.051 nan 8.280 nan 0.000 0.527 116 A N -0.356 122.366 122.820 -0.163 0.000 2.515 116 A HA 0.563 4.883 4.320 -0.000 0.000 0.298 116 A C -0.481 177.181 177.584 0.130 0.000 1.059 116 A CA -0.700 51.294 52.037 -0.072 0.000 0.698 116 A CB 1.611 20.626 19.000 0.026 0.000 1.289 116 A HN 0.266 nan 8.150 nan 0.000 0.404 117 Q N 0.534 120.357 119.800 0.037 0.000 2.164 117 Q HA 0.240 4.580 4.340 -0.000 0.000 0.226 117 Q C 1.085 177.000 176.000 -0.142 0.000 0.813 117 Q CA 0.801 56.571 55.803 -0.055 0.000 0.978 117 Q CB 1.180 29.886 28.738 -0.055 0.000 1.149 117 Q HN 0.886 nan 8.270 nan 0.000 0.489 118 G N 0.094 108.867 108.800 -0.044 0.000 3.502 118 G HA2 0.264 4.224 3.960 -0.000 0.000 0.267 118 G HA3 0.264 4.224 3.960 -0.000 0.000 0.267 118 G C -0.054 174.821 174.900 -0.042 0.000 1.090 118 G CA -0.334 44.724 45.100 -0.070 0.000 0.795 118 G HN 0.236 nan 8.290 nan 0.000 0.535 119 F N -0.558 119.370 119.950 -0.038 0.000 2.380 119 F HA 0.752 5.278 4.527 -0.000 0.000 0.321 119 F C -0.383 175.410 175.800 -0.011 0.000 1.103 119 F CA -1.850 56.132 58.000 -0.030 0.000 1.067 119 F CB 1.191 40.163 39.000 -0.046 0.000 1.265 119 F HN -0.216 nan 8.300 nan 0.000 0.517 120 V N 3.427 123.455 119.914 0.190 0.000 2.311 120 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 120 V C -2.132 174.118 176.094 0.259 0.000 1.022 120 V CA -1.786 60.578 62.300 0.107 0.000 0.830 120 V CB 0.779 32.642 31.823 0.067 0.000 1.012 120 V HN 0.649 nan 8.190 nan 0.000 0.452 121 P HA 0.256 nan 4.420 nan 0.000 0.280 121 P C -0.847 176.557 177.300 0.174 0.000 1.244 121 P CA -0.121 63.187 63.100 0.348 0.000 0.784 121 P CB 1.842 33.843 31.700 0.501 0.000 0.913 122 V N 3.409 123.403 119.914 0.133 0.000 2.349 122 V HA 0.230 4.350 4.120 -0.000 0.000 0.284 122 V C 0.427 176.552 176.094 0.053 0.000 1.014 122 V CA -0.581 61.759 62.300 0.067 0.000 0.826 122 V CB 1.007 32.855 31.823 0.042 0.000 1.009 122 V HN 0.568 nan 8.190 nan 0.000 0.431 123 E N 4.303 124.522 120.200 0.030 0.000 2.180 123 E HA 0.546 4.895 4.350 -0.000 0.000 0.283 123 E C -0.587 176.010 176.600 -0.004 0.000 1.061 123 E CA -0.223 56.181 56.400 0.007 0.000 0.861 123 E CB 1.246 30.923 29.700 -0.038 0.000 1.056 123 E HN 0.671 nan 8.360 nan 0.000 0.407 124 V N 1.481 121.394 119.914 -0.000 0.000 3.202 124 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 124 V C -0.468 175.628 176.094 0.002 0.000 1.283 124 V CA -1.426 60.870 62.300 -0.008 0.000 1.065 124 V CB 1.671 33.482 31.823 -0.019 0.000 1.079 124 V HN 0.507 nan 8.190 nan 0.000 0.448 125 R N 0.931 121.427 120.500 -0.007 0.000 2.623 125 R HA 0.165 4.505 4.340 -0.000 0.000 0.271 125 R C 1.005 177.299 176.300 -0.009 0.000 1.043 125 R CA 0.485 56.595 56.100 0.017 0.000 1.083 125 R CB 0.008 30.293 30.300 -0.025 0.000 0.974 125 R HN 1.096 nan 8.270 nan 0.000 0.436 126 Y N 1.403 121.699 120.300 -0.007 0.000 2.256 126 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 126 Y C 1.127 177.023 175.900 -0.007 0.000 1.155 126 Y CA 1.665 59.755 58.100 -0.018 0.000 1.203 126 Y CB -0.410 38.041 38.460 -0.016 0.000 0.980 126 Y HN 0.575 nan 8.280 nan 0.000 0.530 127 D N -0.260 119.507 120.400 -1.056 0.000 2.363 127 D HA -0.080 4.559 4.640 -0.000 0.000 0.226 127 D C 1.472 177.573 176.300 -0.331 0.000 1.020 127 D CA 0.418 53.956 54.000 -0.770 0.000 0.892 127 D CB -0.396 39.944 40.800 -0.766 0.000 0.900 127 D HN 0.401 nan 8.370 nan 0.000 0.531 128 R N -0.098 120.261 120.500 -0.235 0.000 2.290 128 R HA 0.278 4.618 4.340 -0.000 0.000 0.197 128 R C 2.031 178.251 176.300 -0.134 0.000 0.913 128 R CA -0.072 55.944 56.100 -0.141 0.000 1.040 128 R CB 0.154 30.397 30.300 -0.094 0.000 0.992 128 R HN 0.312 nan 8.270 nan 0.000 0.500 129 I N 0.914 121.396 120.570 -0.147 0.000 2.202 129 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 129 I C 2.233 178.235 176.117 -0.192 0.000 1.091 129 I CA 1.376 62.596 61.300 -0.133 0.000 1.368 129 I CB -0.312 37.629 38.000 -0.098 0.000 1.058 129 I HN 0.060 nan 8.210 nan 0.000 0.410 130 L N 0.903 121.941 121.223 -0.308 0.000 2.012 130 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 130 L C -0.127 176.455 176.870 -0.480 0.000 1.073 130 L CA 1.572 56.087 54.840 -0.541 0.000 0.748 130 L CB -2.242 39.181 42.059 -1.060 0.000 0.891 130 L HN 0.225 nan 8.230 nan 0.000 0.431 131 P HA -0.193 nan 4.420 nan 0.000 0.217 131 P C 1.777 179.063 177.300 -0.023 0.000 1.150 131 P CA 1.709 64.784 63.100 -0.041 0.000 0.832 131 P CB -0.014 31.709 31.700 0.038 0.000 0.787 132 M N -0.760 118.804 119.600 -0.060 0.000 2.117 132 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 132 M C 2.193 178.476 176.300 -0.029 0.000 1.065 132 M CA 1.571 56.850 55.300 -0.035 0.000 1.114 132 M CB -0.850 31.724 32.600 -0.043 0.000 1.361 132 M HN -0.223 nan 8.290 nan 0.000 0.408 133 V N 0.193 120.076 119.914 -0.053 0.000 2.307 133 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 133 V C 2.616 178.713 176.094 0.005 0.000 1.045 133 V CA 1.943 64.222 62.300 -0.035 0.000 1.024 133 V CB -1.256 30.530 31.823 -0.062 0.000 0.651 133 V HN 0.513 nan 8.190 nan 0.000 0.449 134 A N -0.647 122.193 122.820 0.033 0.000 1.972 134 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 134 A C 2.099 179.725 177.584 0.071 0.000 1.169 134 A CA 1.738 53.831 52.037 0.094 0.000 0.635 134 A CB -0.427 18.703 19.000 0.217 0.000 0.810 134 A HN 0.658 nan 8.150 nan 0.000 0.446 135 Q N -1.748 118.085 119.800 0.054 0.000 2.403 135 Q HA 0.267 4.606 4.340 -0.000 0.000 0.203 135 Q C 1.078 177.093 176.000 0.025 0.000 0.932 135 Q CA 0.339 56.166 55.803 0.041 0.000 0.945 135 Q CB 0.158 28.919 28.738 0.039 0.000 1.045 135 Q HN 0.869 nan 8.270 nan 0.000 0.511 136 G N 1.243 110.055 108.800 0.019 0.000 2.143 136 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.249 136 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.249 136 G C 0.502 175.407 174.900 0.008 0.000 0.981 136 G CA 0.464 45.572 45.100 0.013 0.000 0.665 136 G HN 0.444 nan 8.290 nan 0.000 0.528 137 E N -0.794 119.409 120.200 0.005 0.000 2.274 137 E HA 0.219 4.569 4.350 -0.000 0.000 0.194 137 E C 1.344 177.945 176.600 0.001 0.000 0.996 137 E CA 1.255 57.657 56.400 0.003 0.000 0.840 137 E CB 0.171 29.870 29.700 -0.000 0.000 0.772 137 E HN 1.031 nan 8.360 nan 0.000 0.491 138 V N -2.527 117.384 119.914 -0.004 0.000 3.181 138 V HA 0.295 4.414 4.120 -0.000 0.000 0.308 138 V C -0.151 175.938 176.094 -0.009 0.000 1.214 138 V CA -0.918 61.380 62.300 -0.004 0.000 1.053 138 V CB 2.048 33.864 31.823 -0.012 0.000 1.069 138 V HN -0.268 nan 8.190 nan 0.000 0.441 139 E N 0.869 121.063 120.200 -0.010 0.000 2.400 139 E HA 0.656 5.006 4.350 -0.000 0.000 0.195 139 E C 0.497 177.075 176.600 -0.037 0.000 1.012 139 E CA 1.165 57.556 56.400 -0.015 0.000 0.875 139 E CB 0.755 30.452 29.700 -0.005 0.000 0.859 139 E HN 1.160 nan 8.360 nan 0.000 0.498 140 A N -0.614 122.172 122.820 -0.057 0.000 2.599 140 A HA 0.812 5.131 4.320 -0.000 0.000 0.290 140 A C -0.602 176.912 177.584 -0.117 0.000 1.101 140 A CA -0.321 51.658 52.037 -0.097 0.000 0.674 140 A CB 1.471 20.396 19.000 -0.125 0.000 1.277 140 A HN 0.074 nan 8.150 nan 0.000 0.419 141 G N -0.565 108.144 108.800 -0.152 0.000 2.682 141 G HA2 0.630 4.589 3.960 -0.000 0.000 0.300 141 G HA3 0.630 4.589 3.960 -0.000 0.000 0.300 141 G C -1.771 173.012 174.900 -0.194 0.000 1.391 141 G CA -0.503 44.506 45.100 -0.153 0.000 0.990 141 G HN 1.323 nan 8.290 nan 0.000 0.501 142 L N 3.496 124.610 121.223 -0.182 0.000 2.255 142 L HA 0.712 5.052 4.340 -0.000 0.000 0.289 142 L C 0.081 176.866 176.870 -0.141 0.000 1.046 142 L CA -0.880 53.840 54.840 -0.200 0.000 0.816 142 L CB 0.403 42.339 42.059 -0.205 0.000 1.197 142 L HN 0.512 nan 8.230 nan 0.000 0.427 143 I N 4.004 124.483 120.570 -0.152 0.000 2.562 143 I HA 0.743 4.912 4.170 -0.000 0.000 0.301 143 I C -0.288 175.769 176.117 -0.099 0.000 1.003 143 I CA -0.804 60.438 61.300 -0.096 0.000 1.127 143 I CB 1.776 39.723 38.000 -0.088 0.000 1.304 143 I HN 0.708 nan 8.210 nan 0.000 0.446 144 I N -0.347 120.169 120.570 -0.089 0.000 3.466 144 I HA 0.656 4.826 4.170 -0.000 0.000 0.311 144 I C 0.127 176.180 176.117 -0.107 0.000 1.155 144 I CA -0.830 60.351 61.300 -0.198 0.000 0.959 144 I CB 1.289 39.002 38.000 -0.480 0.000 1.332 144 I HN 0.775 nan 8.210 nan 0.000 0.483 145 H N 1.247 120.237 119.070 -0.133 0.000 1.452 145 H HA -0.214 4.342 4.556 -0.000 0.000 0.090 145 H C 1.084 176.537 175.328 0.209 0.000 2.537 145 H CA 1.387 57.395 56.048 -0.068 0.000 1.901 145 H CB -1.073 28.557 29.762 -0.221 0.000 2.257 145 H HN 0.924 nan 8.280 nan 0.000 0.961 146 E N 1.512 122.087 120.200 0.625 0.000 2.478 146 E HA -0.010 4.339 4.350 -0.000 0.000 0.198 146 E C 1.430 178.264 176.600 0.391 0.000 1.046 146 E CA 1.072 57.871 56.400 0.665 0.000 0.870 146 E CB -0.267 29.859 29.700 0.711 0.000 0.818 146 E HN 0.387 nan 8.360 nan 0.000 0.527 147 S N 1.656 117.536 115.700 0.300 0.000 2.442 147 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 147 S C 1.876 176.574 174.600 0.163 0.000 1.007 147 S CA 1.327 59.659 58.200 0.221 0.000 0.965 147 S CB -0.423 62.880 63.200 0.171 0.000 0.773 147 S HN 0.562 nan 8.310 nan 0.000 0.504 148 R N 0.385 120.859 120.500 -0.044 0.000 2.241 148 R HA -0.020 4.320 4.340 -0.000 0.000 0.224 148 R C 1.012 177.222 176.300 -0.151 0.000 1.101 148 R CA 1.339 57.374 56.100 -0.107 0.000 0.995 148 R CB -0.587 29.483 30.300 -0.384 0.000 0.870 148 R HN 0.386 nan 8.270 nan 0.000 0.463 149 F N 1.084 121.152 119.950 0.197 0.000 2.656 149 F HA 0.152 4.679 4.527 -0.000 0.000 0.291 149 F C 2.182 178.000 175.800 0.029 0.000 1.122 149 F CA 0.914 58.967 58.000 0.088 0.000 1.427 149 F CB 0.141 39.210 39.000 0.114 0.000 1.125 149 F HN 0.125 nan 8.300 nan 0.000 0.583 150 T N -3.388 111.318 114.554 0.253 0.000 3.001 150 T HA -0.037 4.313 4.350 -0.000 0.000 0.251 150 T C 1.816 176.649 174.700 0.221 0.000 1.040 150 T CA 0.308 62.538 62.100 0.217 0.000 0.985 150 T CB -0.996 68.056 68.868 0.306 0.000 1.011 150 T HN 0.381 nan 8.240 nan 0.000 0.509 151 Y N 2.277 122.688 120.300 0.186 0.000 2.241 151 Y HA 0.137 4.687 4.550 -0.000 0.000 0.286 151 Y C -1.124 174.898 175.900 0.202 0.000 1.166 151 Y CA 0.563 58.769 58.100 0.176 0.000 1.203 151 Y CB -2.089 36.398 38.460 0.045 0.000 0.977 151 Y HN 0.241 nan 8.280 nan 0.000 0.529 152 P HA -0.107 nan 4.420 nan 0.000 0.220 152 P C 1.081 178.393 177.300 0.021 0.000 1.148 152 P CA 1.880 64.907 63.100 -0.121 0.000 0.803 152 P CB -0.054 31.489 31.700 -0.260 0.000 0.782 153 R N -1.779 118.742 120.500 0.034 0.000 2.193 153 R HA -0.116 4.223 4.340 -0.000 0.000 0.229 153 R C 1.316 177.538 176.300 -0.131 0.000 1.110 153 R CA 1.169 57.238 56.100 -0.052 0.000 0.988 153 R CB -0.588 29.650 30.300 -0.104 0.000 0.871 153 R HN 0.349 nan 8.270 nan 0.000 0.458 154 Y N -0.732 119.596 120.300 0.047 0.000 2.466 154 Y HA 0.194 4.743 4.550 -0.000 0.000 0.272 154 Y C 1.535 177.467 175.900 0.055 0.000 1.169 154 Y CA 0.369 58.501 58.100 0.053 0.000 1.285 154 Y CB 0.817 39.319 38.460 0.071 0.000 1.078 154 Y HN 0.221 nan 8.280 nan 0.000 0.523 155 G N 0.531 109.426 108.800 0.159 0.000 2.148 155 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.254 155 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.254 155 G C 0.057 175.044 174.900 0.146 0.000 0.981 155 G CA 0.104 45.273 45.100 0.116 0.000 0.670 155 G HN 0.261 nan 8.290 nan 0.000 0.528 156 L N -0.068 121.290 121.223 0.225 0.000 2.439 156 L HA 0.751 5.091 4.340 -0.000 0.000 0.259 156 L C 1.013 178.056 176.870 0.287 0.000 1.129 156 L CA -0.969 54.006 54.840 0.224 0.000 0.803 156 L CB 1.357 43.552 42.059 0.227 0.000 1.161 156 L HN 0.266 nan 8.230 nan 0.000 0.462 157 V N -1.046 118.956 119.914 0.147 0.000 2.914 157 V HA 0.422 4.542 4.120 -0.000 0.000 0.314 157 V C -0.516 175.540 176.094 -0.062 0.000 1.084 157 V CA -0.951 61.428 62.300 0.130 0.000 0.963 157 V CB 1.652 33.521 31.823 0.076 0.000 1.025 157 V HN 0.861 nan 8.190 nan 0.000 0.432 158 Q N 1.309 121.066 119.800 -0.073 0.000 2.296 158 Q HA 0.386 4.725 4.340 -0.000 0.000 0.262 158 Q C 0.006 175.931 176.000 -0.125 0.000 0.981 158 Q CA -0.280 55.399 55.803 -0.206 0.000 0.905 158 Q CB 1.799 30.461 28.738 -0.128 0.000 1.186 158 Q HN 0.772 nan 8.270 nan 0.000 0.399 159 V N 4.358 124.171 119.914 -0.169 0.000 2.500 159 V HA 0.072 4.191 4.120 -0.000 0.000 0.243 159 V C 0.411 176.421 176.094 -0.140 0.000 1.039 159 V CA 0.784 63.008 62.300 -0.126 0.000 1.053 159 V CB 0.963 32.697 31.823 -0.148 0.000 0.695 159 V HN 0.637 nan 8.190 nan 0.000 0.463 160 V N -0.340 119.433 119.914 -0.236 0.000 3.098 160 V HA 0.423 4.542 4.120 -0.000 0.000 0.294 160 V C -2.251 173.684 176.094 -0.264 0.000 1.351 160 V CA -0.815 61.325 62.300 -0.267 0.000 0.999 160 V CB 2.281 33.767 31.823 -0.562 0.000 1.104 160 V HN 0.345 nan 8.190 nan 0.000 0.438 161 D N 4.948 125.258 120.400 -0.149 0.000 2.412 161 D HA 0.329 4.969 4.640 -0.000 0.000 0.224 161 D C 0.923 177.189 176.300 -0.058 0.000 1.093 161 D CA -0.207 53.731 54.000 -0.102 0.000 0.850 161 D CB 1.587 42.371 40.800 -0.027 0.000 1.046 161 D HN 0.569 nan 8.370 nan 0.000 0.507 162 L N 3.001 124.152 121.223 -0.120 0.000 2.362 162 L HA 0.038 4.377 4.340 -0.000 0.000 0.219 162 L C 2.352 179.333 176.870 0.185 0.000 1.134 162 L CA 0.935 55.763 54.840 -0.019 0.000 0.807 162 L CB 0.037 41.993 42.059 -0.170 0.000 0.927 162 L HN 0.483 nan 8.230 nan 0.000 0.447 163 G N -0.433 108.427 108.800 0.100 0.000 2.394 163 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 163 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 163 G C 1.784 176.804 174.900 0.199 0.000 1.165 163 G CA 0.670 45.852 45.100 0.137 0.000 0.784 163 G HN 0.425 nan 8.290 nan 0.000 0.535 164 A N 0.000 122.908 122.820 0.146 0.000 1.930 164 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 164 A C 2.122 179.811 177.584 0.175 0.000 1.175 164 A CA 1.530 53.644 52.037 0.128 0.000 0.627 164 A CB -0.704 18.350 19.000 0.091 0.000 0.815 164 A HN 0.549 nan 8.150 nan 0.000 0.443 165 W N -0.286 121.046 121.300 0.053 0.000 2.355 165 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 165 W C 2.200 178.795 176.519 0.127 0.000 1.206 165 W CA 1.793 59.186 57.345 0.081 0.000 1.284 165 W CB -0.419 29.086 29.460 0.076 0.000 1.145 165 W HN 0.528 nan 8.180 nan 0.000 0.502 166 W N 1.825 123.175 121.300 0.083 0.000 2.358 166 W HA -0.222 4.438 4.660 -0.000 0.000 0.303 166 W C 2.006 178.421 176.519 -0.172 0.000 1.208 166 W CA 2.183 59.465 57.345 -0.107 0.000 1.274 166 W CB -0.773 28.717 29.460 0.050 0.000 1.138 166 W HN 0.118 nan 8.180 nan 0.000 0.515 167 E N 0.565 120.770 120.200 0.009 0.000 2.077 167 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 167 E C 2.142 178.610 176.600 -0.220 0.000 0.989 167 E CA 1.754 58.089 56.400 -0.108 0.000 0.800 167 E CB -0.571 29.138 29.700 0.015 0.000 0.746 167 E HN 0.378 nan 8.360 nan 0.000 0.452 168 E N 0.560 120.639 120.200 -0.201 0.000 2.110 168 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 168 E C 2.295 178.687 176.600 -0.346 0.000 0.988 168 E CA 0.921 57.186 56.400 -0.225 0.000 0.804 168 E CB -0.080 29.515 29.700 -0.174 0.000 0.745 168 E HN 0.127 nan 8.360 nan 0.000 0.458 169 R N -0.111 120.064 120.500 -0.542 0.000 2.115 169 R HA -0.071 4.268 4.340 -0.000 0.000 0.226 169 R C 1.943 177.899 176.300 -0.574 0.000 1.100 169 R CA 1.854 57.579 56.100 -0.624 0.000 0.980 169 R CB -0.029 29.701 30.300 -0.950 0.000 0.875 169 R HN 0.288 nan 8.270 nan 0.000 0.445 170 T N -5.240 108.901 114.554 -0.687 0.000 2.958 170 T HA 0.231 4.581 4.350 -0.000 0.000 0.256 170 T C 1.180 175.637 174.700 -0.405 0.000 0.983 170 T CA 0.504 62.217 62.100 -0.645 0.000 0.924 170 T CB 0.873 69.076 68.868 -1.108 0.000 1.136 170 T HN 0.320 nan 8.240 nan 0.000 0.506 171 G N 1.538 110.138 108.800 -0.333 0.000 2.155 171 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.257 171 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.257 171 G C -0.151 174.668 174.900 -0.134 0.000 0.983 171 G CA 0.642 45.630 45.100 -0.187 0.000 0.676 171 G HN 0.674 nan 8.290 nan 0.000 0.528 172 L N 0.663 121.777 121.223 -0.181 0.000 2.323 172 L HA 0.626 4.965 4.340 -0.000 0.000 0.265 172 L C -1.842 175.096 176.870 0.113 0.000 1.012 172 L CA -2.739 52.081 54.840 -0.033 0.000 0.820 172 L CB 2.283 44.336 42.059 -0.010 0.000 1.334 172 L HN -0.130 nan 8.230 nan 0.000 0.427 173 P HA 0.086 nan 4.420 nan 0.000 0.274 173 P C -1.122 176.267 177.300 0.149 0.000 1.246 173 P CA -0.435 62.687 63.100 0.036 0.000 0.795 173 P CB 1.131 32.651 31.700 -0.302 0.000 1.006 174 L N 3.063 124.277 121.223 -0.015 0.000 2.272 174 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 174 L C -2.608 174.078 176.870 -0.305 0.000 1.032 174 L CA -2.595 52.068 54.840 -0.295 0.000 0.810 174 L CB 0.852 42.728 42.059 -0.305 0.000 1.205 174 L HN 0.147 nan 8.230 nan 0.000 0.422 175 P HA 0.273 nan 4.420 nan 0.000 0.287 175 P C 0.003 177.247 177.300 -0.094 0.000 1.294 175 P CA -0.084 62.793 63.100 -0.371 0.000 0.776 175 P CB 1.090 32.313 31.700 -0.795 0.000 0.889 176 L N 1.921 123.221 121.223 0.129 0.000 2.453 176 L HA 0.425 4.764 4.340 -0.000 0.000 0.190 176 L C 1.210 178.258 176.870 0.296 0.000 1.093 176 L CA 0.553 55.496 54.840 0.172 0.000 0.834 176 L CB -0.302 41.816 42.059 0.098 0.000 1.090 176 L HN 0.437 nan 8.230 nan 0.000 0.489 177 G N -0.523 108.456 108.800 0.298 0.000 2.571 177 G HA2 0.707 4.667 3.960 -0.000 0.000 0.304 177 G HA3 0.707 4.667 3.960 -0.000 0.000 0.304 177 G C -1.625 173.244 174.900 -0.052 0.000 1.314 177 G CA -0.003 45.160 45.100 0.104 0.000 0.975 177 G HN 0.191 nan 8.290 nan 0.000 0.485 178 A N 0.849 123.426 122.820 -0.405 0.000 2.435 178 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 178 A C -1.070 176.379 177.584 -0.225 0.000 1.147 178 A CA -0.659 51.093 52.037 -0.475 0.000 0.775 178 A CB 1.435 19.726 19.000 -1.182 0.000 1.340 178 A HN 0.558 nan 8.150 nan 0.000 0.427 179 I N 1.503 122.008 120.570 -0.108 0.000 2.339 179 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 179 I C -0.510 175.550 176.117 -0.094 0.000 0.994 179 I CA -0.210 61.085 61.300 -0.007 0.000 1.191 179 I CB 0.530 38.616 38.000 0.143 0.000 1.343 179 I HN 0.461 nan 8.210 nan 0.000 0.458 180 L N 5.078 126.220 121.223 -0.135 0.000 2.334 180 L HA 0.833 5.173 4.340 -0.000 0.000 0.273 180 L C 0.198 177.119 176.870 0.085 0.000 1.013 180 L CA -0.809 53.952 54.840 -0.132 0.000 0.816 180 L CB 1.974 43.841 42.059 -0.321 0.000 1.278 180 L HN 0.647 nan 8.230 nan 0.000 0.431 181 A N 2.331 125.252 122.820 0.168 0.000 2.342 181 A HA 0.579 4.899 4.320 -0.000 0.000 0.323 181 A C -0.458 177.263 177.584 0.229 0.000 1.125 181 A CA -0.651 51.503 52.037 0.194 0.000 0.785 181 A CB 1.121 20.186 19.000 0.110 0.000 1.221 181 A HN 0.792 nan 8.150 nan 0.000 0.463 182 R N 1.454 122.018 120.500 0.106 0.000 2.449 182 R HA 0.133 4.472 4.340 -0.000 0.000 0.296 182 R C 0.939 177.158 176.300 -0.133 0.000 1.047 182 R CA -0.121 55.817 56.100 -0.270 0.000 1.018 182 R CB 0.355 30.454 30.300 -0.335 0.000 0.962 182 R HN 0.864 nan 8.270 nan 0.000 0.428 183 R N 1.827 122.240 120.500 -0.146 0.000 2.139 183 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 183 R C 0.902 177.169 176.300 -0.055 0.000 1.145 183 R CA 2.033 58.096 56.100 -0.060 0.000 0.976 183 R CB -0.165 30.108 30.300 -0.045 0.000 0.866 183 R HN 0.737 nan 8.270 nan 0.000 0.449 184 D N 0.101 120.449 120.400 -0.086 0.000 2.392 184 D HA -0.114 4.526 4.640 -0.000 0.000 0.228 184 D C 1.360 177.636 176.300 -0.041 0.000 1.003 184 D CA 0.593 54.556 54.000 -0.061 0.000 0.917 184 D CB -0.188 40.568 40.800 -0.074 0.000 0.890 184 D HN 0.244 nan 8.370 nan 0.000 0.532 185 L N -0.245 120.959 121.223 -0.032 0.000 2.313 185 L HA 0.228 4.568 4.340 -0.000 0.000 0.214 185 L C 1.074 177.942 176.870 -0.003 0.000 1.119 185 L CA 0.511 55.343 54.840 -0.013 0.000 0.809 185 L CB -0.543 41.516 42.059 0.000 0.000 0.933 185 L HN 0.348 nan 8.230 nan 0.000 0.449 186 G N 0.324 109.123 108.800 -0.002 0.000 2.788 186 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 186 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 186 G C 0.239 175.149 174.900 0.017 0.000 1.147 186 G CA -0.034 45.069 45.100 0.006 0.000 0.755 186 G HN 0.233 nan 8.290 nan 0.000 0.634 187 E N 0.696 120.908 120.200 0.021 0.000 2.070 187 E HA -0.152 4.197 4.350 -0.000 0.000 0.197 187 E C 2.552 179.171 176.600 0.032 0.000 1.004 187 E CA 2.419 58.837 56.400 0.030 0.000 0.805 187 E CB -0.552 29.166 29.700 0.030 0.000 0.744 187 E HN 0.976 nan 8.360 nan 0.000 0.451 188 G N 1.209 110.024 108.800 0.025 0.000 2.418 188 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 188 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 188 G C 1.505 176.421 174.900 0.026 0.000 1.158 188 G CA 0.864 45.979 45.100 0.025 0.000 0.771 188 G HN 0.331 nan 8.290 nan 0.000 0.545 189 L N 0.709 121.945 121.223 0.023 0.000 2.141 189 L HA 0.155 4.495 4.340 -0.000 0.000 0.209 189 L C 2.573 179.463 176.870 0.034 0.000 1.094 189 L CA 1.176 56.030 54.840 0.024 0.000 0.763 189 L CB -0.365 41.705 42.059 0.018 0.000 0.908 189 L HN 0.273 nan 8.230 nan 0.000 0.437 190 I N -0.915 119.678 120.570 0.039 0.000 2.252 190 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 190 I C 2.577 178.729 176.117 0.058 0.000 1.102 190 I CA 0.988 62.319 61.300 0.052 0.000 1.385 190 I CB -0.278 37.755 38.000 0.055 0.000 1.064 190 I HN 0.219 nan 8.210 nan 0.000 0.414 191 R N 0.698 121.229 120.500 0.052 0.000 2.081 191 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 191 R C 2.450 178.778 176.300 0.047 0.000 1.131 191 R CA 1.447 57.580 56.100 0.053 0.000 0.960 191 R CB -0.433 29.895 30.300 0.047 0.000 0.856 191 R HN 0.353 nan 8.270 nan 0.000 0.436 192 A N 1.100 123.943 122.820 0.039 0.000 1.933 192 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 192 A C 2.140 179.749 177.584 0.040 0.000 1.175 192 A CA 1.099 53.157 52.037 0.034 0.000 0.628 192 A CB -0.450 18.566 19.000 0.027 0.000 0.814 192 A HN 0.182 nan 8.150 nan 0.000 0.444 193 L N -0.695 120.557 121.223 0.048 0.000 2.093 193 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 193 L C 2.373 179.285 176.870 0.070 0.000 1.085 193 L CA 1.399 56.275 54.840 0.061 0.000 0.755 193 L CB -0.427 41.673 42.059 0.068 0.000 0.904 193 L HN 0.373 nan 8.230 nan 0.000 0.435 194 D N 0.020 120.461 120.400 0.069 0.000 2.097 194 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 194 D C 2.060 178.391 176.300 0.053 0.000 0.989 194 D CA 1.146 55.188 54.000 0.071 0.000 0.827 194 D CB 0.178 41.024 40.800 0.077 0.000 0.966 194 D HN 0.181 nan 8.370 nan 0.000 0.456 195 E N 0.343 120.570 120.200 0.045 0.000 2.153 195 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 195 E C 2.018 178.638 176.600 0.032 0.000 0.988 195 E CA 0.850 57.271 56.400 0.035 0.000 0.811 195 E CB -0.375 29.344 29.700 0.031 0.000 0.746 195 E HN 0.336 nan 8.360 nan 0.000 0.466 196 A N 0.987 123.829 122.820 0.036 0.000 1.873 196 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 196 A C 2.613 180.215 177.584 0.030 0.000 1.186 196 A CA 1.351 53.407 52.037 0.031 0.000 0.616 196 A CB -0.640 18.382 19.000 0.036 0.000 0.823 196 A HN 0.138 nan 8.150 nan 0.000 0.442 197 V N -0.014 119.926 119.914 0.043 0.000 2.407 197 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 197 V C 2.634 178.710 176.094 -0.029 0.000 1.055 197 V CA 2.228 64.534 62.300 0.010 0.000 1.049 197 V CB -0.802 31.050 31.823 0.048 0.000 0.662 197 V HN 0.650 nan 8.190 nan 0.000 0.455 198 R N -0.009 120.493 120.500 0.003 0.000 2.081 198 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 198 R C 2.555 178.863 176.300 0.014 0.000 1.131 198 R CA 1.525 57.627 56.100 0.004 0.000 0.960 198 R CB -0.176 30.133 30.300 0.015 0.000 0.856 198 R HN 0.414 nan 8.270 nan 0.000 0.436 199 R N -0.515 120.000 120.500 0.024 0.000 2.096 199 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 199 R C 2.493 178.834 176.300 0.068 0.000 1.127 199 R CA 1.563 57.693 56.100 0.049 0.000 0.968 199 R CB -0.318 30.009 30.300 0.045 0.000 0.861 199 R HN 0.173 nan 8.270 nan 0.000 0.440 200 S N 0.153 115.863 115.700 0.016 0.000 2.368 200 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 200 S C 1.996 176.596 174.600 -0.001 0.000 1.029 200 S CA 1.019 59.216 58.200 -0.005 0.000 0.988 200 S CB -0.017 63.138 63.200 -0.076 0.000 0.838 200 S HN 0.095 nan 8.310 nan 0.000 0.462 201 V N 2.100 121.991 119.914 -0.038 0.000 2.295 201 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 201 V C 2.828 178.949 176.094 0.045 0.000 1.049 201 V CA 1.790 64.082 62.300 -0.013 0.000 1.024 201 V CB -1.324 30.497 31.823 -0.004 0.000 0.648 201 V HN 0.591 nan 8.190 nan 0.000 0.447 202 A N -1.163 121.689 122.820 0.054 0.000 1.933 202 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 202 A C 2.151 179.770 177.584 0.058 0.000 1.175 202 A CA 2.062 54.130 52.037 0.052 0.000 0.628 202 A CB -0.756 18.272 19.000 0.047 0.000 0.814 202 A HN 0.645 nan 8.150 nan 0.000 0.444 203 Y N 0.432 120.746 120.300 0.022 0.000 2.145 203 Y HA -0.094 4.456 4.550 -0.000 0.000 0.286 203 Y C 2.695 178.647 175.900 0.086 0.000 1.145 203 Y CA 1.519 59.688 58.100 0.114 0.000 1.148 203 Y CB -0.416 38.114 38.460 0.117 0.000 0.981 203 Y HN 0.311 nan 8.280 nan 0.000 0.507 204 A N 0.198 123.075 122.820 0.094 0.000 1.933 204 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 204 A C 2.237 179.762 177.584 -0.099 0.000 1.175 204 A CA 1.789 53.657 52.037 -0.282 0.000 0.628 204 A CB -1.166 17.163 19.000 -1.118 0.000 0.814 204 A HN 0.570 nan 8.150 nan 0.000 0.444 205 L N -1.017 120.248 121.223 0.069 0.000 2.131 205 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 205 L C 2.936 179.803 176.870 -0.004 0.000 1.092 205 L CA 1.091 56.042 54.840 0.184 0.000 0.759 205 L CB -0.393 41.741 42.059 0.125 0.000 0.903 205 L HN 0.457 nan 8.230 nan 0.000 0.435 206 A N -1.785 120.897 122.820 -0.231 0.000 2.021 206 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 206 A C 0.911 178.025 177.584 -0.782 0.000 1.163 206 A CA 0.618 52.328 52.037 -0.545 0.000 0.676 206 A CB -0.108 18.424 19.000 -0.781 0.000 0.818 206 A HN 0.474 nan 8.150 nan 0.000 0.453 207 H N -1.075 117.887 119.070 -0.180 0.000 2.616 207 H HA 0.168 4.723 4.556 -0.000 0.000 0.229 207 H C -2.153 173.182 175.328 0.012 0.000 1.418 207 H CA -1.206 54.763 56.048 -0.133 0.000 1.248 207 H CB 0.219 29.802 29.762 -0.298 0.000 1.822 207 H HN 0.344 nan 8.280 nan 0.000 0.522 208 P HA -0.219 nan 4.420 nan 0.000 0.216 208 P C 1.489 179.090 177.300 0.501 0.000 1.153 208 P CA 1.250 64.648 63.100 0.497 0.000 0.858 208 P CB 0.694 32.785 31.700 0.652 0.000 0.789 209 E N 0.370 120.798 120.200 0.380 0.000 2.209 209 E HA -0.190 4.159 4.350 -0.000 0.000 0.196 209 E C 1.977 178.660 176.600 0.138 0.000 0.993 209 E CA 1.077 57.678 56.400 0.336 0.000 0.819 209 E CB -0.456 29.358 29.700 0.191 0.000 0.745 209 E HN 0.361 nan 8.360 nan 0.000 0.477 210 E N -0.654 119.575 120.200 0.048 0.000 2.204 210 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 210 E C 1.643 177.881 176.600 -0.604 0.000 0.989 210 E CA 0.763 57.087 56.400 -0.128 0.000 0.824 210 E CB -0.008 29.714 29.700 0.036 0.000 0.756 210 E HN 0.327 nan 8.360 nan 0.000 0.477 211 A N 0.779 123.244 122.820 -0.591 0.000 2.218 211 A HA 0.012 4.332 4.320 -0.000 0.000 0.209 211 A C 1.953 179.393 177.584 -0.241 0.000 1.168 211 A CA 0.026 51.600 52.037 -0.771 0.000 0.804 211 A CB -0.137 18.639 19.000 -0.373 0.000 0.834 211 A HN 0.162 nan 8.150 nan 0.000 0.482 212 L N 0.214 121.362 121.223 -0.126 0.000 2.012 212 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 212 L C 1.603 178.443 176.870 -0.049 0.000 1.073 212 L CA 2.447 57.233 54.840 -0.091 0.000 0.748 212 L CB -0.531 41.548 42.059 0.034 0.000 0.891 212 L HN 0.320 nan 8.230 nan 0.000 0.431 213 D N -1.587 118.802 120.400 -0.018 0.000 2.123 213 D HA -0.272 4.367 4.640 -0.000 0.000 0.196 213 D C 2.034 178.397 176.300 0.105 0.000 0.992 213 D CA 1.755 55.774 54.000 0.031 0.000 0.833 213 D CB -0.309 40.514 40.800 0.038 0.000 0.954 213 D HN 0.563 nan 8.370 nan 0.000 0.455 214 Y N 0.565 120.863 120.300 -0.002 0.000 2.200 214 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 214 Y C 2.446 178.458 175.900 0.186 0.000 1.137 214 Y CA 1.133 59.329 58.100 0.160 0.000 1.163 214 Y CB 0.009 38.645 38.460 0.293 0.000 0.988 214 Y HN -0.125 nan 8.280 nan 0.000 0.518 215 M N -0.281 119.356 119.600 0.061 0.000 2.086 215 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 215 M C 2.230 178.480 176.300 -0.084 0.000 1.067 215 M CA 1.818 57.083 55.300 -0.059 0.000 1.116 215 M CB -0.429 32.108 32.600 -0.104 0.000 1.348 215 M HN 0.201 nan 8.290 nan 0.000 0.407 216 R N 0.311 120.764 120.500 -0.079 0.000 2.091 216 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 216 R C 2.354 178.600 176.300 -0.090 0.000 1.136 216 R CA 1.556 57.610 56.100 -0.077 0.000 0.959 216 R CB -0.644 29.624 30.300 -0.053 0.000 0.856 216 R HN 0.399 nan 8.270 nan 0.000 0.437 217 A N 0.607 123.359 122.820 -0.113 0.000 1.986 217 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 217 A C 1.346 178.675 177.584 -0.426 0.000 1.171 217 A CA 1.433 53.325 52.037 -0.242 0.000 0.640 217 A CB -0.428 18.423 19.000 -0.248 0.000 0.811 217 A HN 0.365 nan 8.150 nan 0.000 0.451 218 H N -2.079 116.929 119.070 -0.103 0.000 2.652 218 H HA 0.498 5.054 4.556 -0.000 0.000 0.274 218 H C 0.443 175.717 175.328 -0.091 0.000 1.021 218 H CA 0.716 56.697 56.048 -0.111 0.000 1.187 218 H CB 0.412 30.061 29.762 -0.188 0.000 1.505 218 H HN 0.452 nan 8.280 nan 0.000 0.530 219 A N 1.042 123.848 122.820 -0.023 0.000 3.234 219 A HA 0.182 4.502 4.320 -0.000 0.000 0.247 219 A C 1.003 178.569 177.584 -0.029 0.000 0.938 219 A CA -0.430 51.592 52.037 -0.025 0.000 1.039 219 A CB 0.206 19.166 19.000 -0.067 0.000 1.197 219 A HN 0.133 nan 8.150 nan 0.000 0.498 220 Q N 0.149 119.932 119.800 -0.028 0.000 2.368 220 Q HA -0.149 4.191 4.340 -0.000 0.000 0.210 220 Q C 0.783 176.779 176.000 -0.006 0.000 0.982 220 Q CA 1.198 56.986 55.803 -0.025 0.000 0.884 220 Q CB 0.181 28.901 28.738 -0.030 0.000 0.933 220 Q HN 0.654 nan 8.270 nan 0.000 0.460 221 E N -0.032 120.173 120.200 0.008 0.000 2.479 221 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 221 E C 0.265 176.884 176.600 0.031 0.000 1.049 221 E CA 0.221 56.633 56.400 0.021 0.000 0.870 221 E CB 0.360 30.079 29.700 0.031 0.000 0.944 221 E HN 0.344 nan 8.360 nan 0.000 0.492 222 L N 1.726 122.963 121.223 0.022 0.000 2.325 222 L HA 0.234 4.574 4.340 -0.000 0.000 0.279 222 L C 0.803 177.678 176.870 0.009 0.000 1.054 222 L CA -0.719 54.139 54.840 0.029 0.000 0.804 222 L CB 1.260 43.330 42.059 0.019 0.000 1.200 222 L HN -0.084 nan 8.230 nan 0.000 0.436 223 S N -0.365 115.348 115.700 0.022 0.000 2.603 223 S HA 0.099 4.569 4.470 -0.000 0.000 0.268 223 S C 0.482 175.084 174.600 0.003 0.000 1.317 223 S CA -0.718 57.492 58.200 0.018 0.000 1.012 223 S CB 1.368 64.586 63.200 0.029 0.000 0.926 223 S HN 0.587 nan 8.310 nan 0.000 0.539 224 D N 0.815 121.227 120.400 0.020 0.000 2.182 224 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 224 D C 1.701 178.066 176.300 0.108 0.000 0.986 224 D CA 1.456 55.476 54.000 0.032 0.000 0.847 224 D CB -0.239 40.649 40.800 0.147 0.000 0.942 224 D HN 0.870 nan 8.370 nan 0.000 0.467 225 E N 0.189 120.449 120.200 0.100 0.000 2.077 225 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 225 E C 1.923 178.528 176.600 0.008 0.000 0.989 225 E CA 0.760 57.212 56.400 0.086 0.000 0.800 225 E CB 0.213 29.934 29.700 0.035 0.000 0.746 225 E HN 0.057 nan 8.360 nan 0.000 0.452 226 V N 1.194 121.098 119.914 -0.017 0.000 2.453 226 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 226 V C 2.319 178.375 176.094 -0.064 0.000 1.048 226 V CA 1.240 63.505 62.300 -0.058 0.000 1.049 226 V CB -0.311 31.547 31.823 0.059 0.000 0.672 226 V HN 0.322 nan 8.190 nan 0.000 0.457 227 I N -1.238 119.278 120.570 -0.089 0.000 2.179 227 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 227 I C 2.378 178.364 176.117 -0.217 0.000 1.088 227 I CA 2.106 63.285 61.300 -0.201 0.000 1.357 227 I CB -0.310 37.469 38.000 -0.369 0.000 1.051 227 I HN 0.359 nan 8.210 nan 0.000 0.409 228 W N 0.536 121.805 121.300 -0.052 0.000 2.402 228 W HA -0.114 4.546 4.660 -0.000 0.000 0.286 228 W C 2.702 179.157 176.519 -0.107 0.000 1.221 228 W CA 0.822 58.123 57.345 -0.072 0.000 1.257 228 W CB -0.249 29.165 29.460 -0.076 0.000 1.120 228 W HN 0.077 nan 8.180 nan 0.000 0.551 229 A N -0.746 122.062 122.820 -0.019 0.000 1.930 229 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 229 A C 1.564 179.002 177.584 -0.242 0.000 1.175 229 A CA 1.948 53.814 52.037 -0.284 0.000 0.627 229 A CB -1.149 17.398 19.000 -0.754 0.000 0.815 229 A HN 0.487 nan 8.150 nan 0.000 0.443 230 H N 0.100 119.047 119.070 -0.205 0.000 2.293 230 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 230 H C 2.063 177.544 175.328 0.255 0.000 1.082 230 H CA 2.661 58.870 56.048 0.269 0.000 1.308 230 H CB 0.006 29.940 29.762 0.286 0.000 1.375 230 H HN 0.287 nan 8.280 nan 0.000 0.495 231 V N -1.431 118.624 119.914 0.234 0.000 2.515 231 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 231 V C 2.371 178.465 176.094 -0.000 0.000 1.058 231 V CA 2.272 64.576 62.300 0.008 0.000 1.064 231 V CB -0.939 30.620 31.823 -0.439 0.000 0.675 231 V HN 0.589 nan 8.190 nan 0.000 0.461 232 H N 0.955 120.019 119.070 -0.010 0.000 2.387 232 H HA -0.122 4.433 4.556 -0.000 0.000 0.299 232 H C 2.191 177.511 175.328 -0.013 0.000 1.090 232 H CA 2.206 58.246 56.048 -0.013 0.000 1.332 232 H CB -0.046 29.715 29.762 -0.002 0.000 1.386 232 H HN 0.510 nan 8.280 nan 0.000 0.516 233 T N -0.085 114.469 114.554 0.001 0.000 2.851 233 T HA -0.097 4.252 4.350 -0.000 0.000 0.262 233 T C 1.437 175.971 174.700 -0.276 0.000 1.043 233 T CA 1.165 63.170 62.100 -0.158 0.000 1.140 233 T CB -0.297 68.499 68.868 -0.120 0.000 0.872 233 T HN 0.380 nan 8.240 nan 0.000 0.446 234 Y N 0.527 120.825 120.300 -0.003 0.000 2.510 234 Y HA 0.327 4.877 4.550 -0.000 0.000 0.273 234 Y C 0.774 176.689 175.900 0.026 0.000 1.119 234 Y CA -0.465 57.635 58.100 0.000 0.000 1.286 234 Y CB 0.310 38.759 38.460 -0.020 0.000 1.061 234 Y HN -0.066 nan 8.280 nan 0.000 0.542 235 V N 2.784 122.768 119.914 0.116 0.000 2.370 235 V HA 0.338 4.457 4.120 -0.000 0.000 0.279 235 V C -0.551 175.567 176.094 0.040 0.000 1.029 235 V CA -0.569 61.787 62.300 0.093 0.000 0.870 235 V CB 0.762 32.616 31.823 0.051 0.000 0.984 235 V HN 0.451 nan 8.190 nan 0.000 0.451 236 N N 3.960 122.710 118.700 0.084 0.000 3.439 236 N HA 0.529 5.269 4.740 -0.000 0.000 0.313 236 N C 0.725 176.249 175.510 0.024 0.000 1.598 236 N CA -0.159 52.916 53.050 0.042 0.000 0.830 236 N CB 0.948 39.480 38.487 0.074 0.000 1.849 236 N HN 0.382 nan 8.380 nan 0.000 0.598 237 A N -0.383 122.383 122.820 -0.090 0.000 1.940 237 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 237 A C 1.553 179.018 177.584 -0.199 0.000 1.176 237 A CA 1.323 53.237 52.037 -0.206 0.000 0.631 237 A CB -1.350 17.421 19.000 -0.383 0.000 0.814 237 A HN 0.522 nan 8.150 nan 0.000 0.446 238 F N 0.644 120.600 119.950 0.010 0.000 2.333 238 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 238 F C 2.603 178.421 175.800 0.030 0.000 1.083 238 F CA 1.221 59.230 58.000 0.015 0.000 1.395 238 F CB -0.197 38.822 39.000 0.031 0.000 1.056 238 F HN 0.128 nan 8.300 nan 0.000 0.529 239 S N 0.227 116.043 115.700 0.193 0.000 2.423 239 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 239 S C 2.021 176.663 174.600 0.069 0.000 1.014 239 S CA 0.779 59.056 58.200 0.130 0.000 0.965 239 S CB -0.264 63.010 63.200 0.122 0.000 0.785 239 S HN 0.330 nan 8.310 nan 0.000 0.495 240 L N 0.158 121.406 121.223 0.042 0.000 2.127 240 L HA 0.176 4.516 4.340 -0.000 0.000 0.203 240 L C 0.232 177.105 176.870 0.005 0.000 1.080 240 L CA 0.722 55.569 54.840 0.013 0.000 0.768 240 L CB 0.149 42.203 42.059 -0.008 0.000 0.924 240 L HN 0.217 nan 8.230 nan 0.000 0.444 241 D N -2.460 117.938 120.400 -0.003 0.000 2.937 241 D HA 0.147 4.787 4.640 -0.000 0.000 0.215 241 D C 0.733 177.033 176.300 0.000 0.000 1.274 241 D CA -0.239 53.748 54.000 -0.022 0.000 0.869 241 D CB 1.638 42.407 40.800 -0.052 0.000 1.675 241 D HN -0.107 nan 8.370 nan 0.000 0.538 242 V N 2.087 121.981 119.914 -0.033 0.000 2.469 242 V HA 0.231 4.351 4.120 -0.000 0.000 0.251 242 V C 1.362 177.497 176.094 0.068 0.000 1.064 242 V CA 1.369 63.686 62.300 0.028 0.000 1.066 242 V CB -1.780 29.857 31.823 -0.311 0.000 0.667 242 V HN 1.019 nan 8.190 nan 0.000 0.461 243 G N 1.028 109.788 108.800 -0.066 0.000 2.860 243 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.553 243 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.553 243 G C 0.133 175.022 174.900 -0.019 0.000 1.439 243 G CA 0.629 45.705 45.100 -0.041 0.000 0.879 243 G HN 1.067 nan 8.290 nan 0.000 0.545 244 E N -0.425 119.774 120.200 -0.002 0.000 2.150 244 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 244 E C 1.994 178.624 176.600 0.051 0.000 0.985 244 E CA 1.988 58.397 56.400 0.015 0.000 0.814 244 E CB -0.140 29.567 29.700 0.012 0.000 0.752 244 E HN 0.762 nan 8.360 nan 0.000 0.466 245 E N 0.388 120.646 120.200 0.096 0.000 2.107 245 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 245 E C 2.101 178.791 176.600 0.149 0.000 0.982 245 E CA 0.956 57.438 56.400 0.138 0.000 0.809 245 E CB -0.421 29.398 29.700 0.199 0.000 0.756 245 E HN 0.427 nan 8.360 nan 0.000 0.459 246 G N 0.866 109.805 108.800 0.232 0.000 2.422 246 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 246 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 246 G C 1.291 176.195 174.900 0.008 0.000 1.146 246 G CA 0.737 45.884 45.100 0.078 0.000 0.769 246 G HN 0.290 nan 8.290 nan 0.000 0.547 247 E N 0.160 120.368 120.200 0.013 0.000 2.077 247 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 247 E C 2.734 179.387 176.600 0.088 0.000 0.989 247 E CA 0.499 56.954 56.400 0.091 0.000 0.800 247 E CB -0.117 29.623 29.700 0.067 0.000 0.746 247 E HN 0.340 nan 8.360 nan 0.000 0.452 248 R N 0.398 120.934 120.500 0.059 0.000 2.092 248 R HA -0.080 4.259 4.340 -0.000 0.000 0.231 248 R C 2.375 178.704 176.300 0.048 0.000 1.119 248 R CA 1.025 57.155 56.100 0.051 0.000 0.970 248 R CB -0.244 30.081 30.300 0.042 0.000 0.864 248 R HN 0.100 nan 8.270 nan 0.000 0.440 249 A N 0.606 123.450 122.820 0.039 0.000 1.877 249 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 249 A C 2.314 179.902 177.584 0.007 0.000 1.186 249 A CA 1.344 53.426 52.037 0.076 0.000 0.620 249 A CB -0.500 18.506 19.000 0.010 0.000 0.822 249 A HN 0.116 nan 8.150 nan 0.000 0.443 250 V N -0.125 119.698 119.914 -0.152 0.000 2.427 250 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 250 V C 3.020 178.900 176.094 -0.356 0.000 1.051 250 V CA 1.797 63.853 62.300 -0.407 0.000 1.048 250 V CB -1.189 30.390 31.823 -0.406 0.000 0.666 250 V HN 0.616 nan 8.190 nan 0.000 0.456 251 A N 0.450 123.206 122.820 -0.108 0.000 1.902 251 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 251 A C 2.315 179.957 177.584 0.098 0.000 1.181 251 A CA 2.127 54.162 52.037 -0.003 0.000 0.623 251 A CB -0.509 18.522 19.000 0.052 0.000 0.818 251 A HN 0.451 nan 8.150 nan 0.000 0.443 252 R N -0.332 120.247 120.500 0.132 0.000 2.081 252 R HA -0.063 4.276 4.340 -0.000 0.000 0.235 252 R C 1.872 178.421 176.300 0.415 0.000 1.131 252 R CA 1.704 57.938 56.100 0.222 0.000 0.960 252 R CB -1.069 29.336 30.300 0.175 0.000 0.856 252 R HN 0.419 nan 8.270 nan 0.000 0.436 253 L N -0.273 121.212 121.223 0.436 0.000 2.046 253 L HA -0.040 4.299 4.340 -0.000 0.000 0.208 253 L C 2.029 179.236 176.870 0.561 0.000 1.077 253 L CA 1.782 56.911 54.840 0.482 0.000 0.747 253 L CB -0.429 41.722 42.059 0.153 0.000 0.896 253 L HN 0.275 nan 8.230 nan 0.000 0.432 254 F N -1.285 118.747 119.950 0.137 0.000 2.259 254 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 254 F C 2.416 178.265 175.800 0.082 0.000 1.088 254 F CA 0.164 58.194 58.000 0.050 0.000 1.358 254 F CB -0.330 38.668 39.000 -0.002 0.000 1.040 254 F HN 0.234 nan 8.300 nan 0.000 0.505 255 A N 0.290 123.301 122.820 0.318 0.000 1.902 255 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 255 A C 2.056 179.781 177.584 0.236 0.000 1.181 255 A CA 1.352 53.520 52.037 0.217 0.000 0.623 255 A CB -0.487 18.616 19.000 0.172 0.000 0.818 255 A HN 0.233 nan 8.150 nan 0.000 0.443 256 E N -0.032 120.373 120.200 0.341 0.000 2.106 256 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 256 E C 2.312 179.173 176.600 0.435 0.000 0.984 256 E CA 1.133 57.777 56.400 0.405 0.000 0.806 256 E CB -0.432 29.607 29.700 0.564 0.000 0.750 256 E HN 0.596 nan 8.360 nan 0.000 0.458 257 A N 1.517 124.545 122.820 0.347 0.000 1.898 257 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 257 A C 2.018 179.634 177.584 0.055 0.000 1.181 257 A CA 1.316 53.391 52.037 0.065 0.000 0.620 257 A CB -0.398 18.413 19.000 -0.316 0.000 0.819 257 A HN 0.167 nan 8.150 nan 0.000 0.442 258 E N -0.212 120.023 120.200 0.059 0.000 2.110 258 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 258 E C 2.152 178.792 176.600 0.068 0.000 0.988 258 E CA 0.846 57.268 56.400 0.037 0.000 0.804 258 E CB -0.264 29.461 29.700 0.042 0.000 0.745 258 E HN 0.615 nan 8.360 nan 0.000 0.458 259 A N 0.943 123.828 122.820 0.109 0.000 2.125 259 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 259 A C 1.766 179.413 177.584 0.104 0.000 1.156 259 A CA 1.029 53.129 52.037 0.104 0.000 0.671 259 A CB -0.136 18.938 19.000 0.123 0.000 0.794 259 A HN 0.051 nan 8.150 nan 0.000 0.459 260 R N -1.645 118.931 120.500 0.126 0.000 2.546 260 R HA 0.292 4.632 4.340 -0.000 0.000 0.320 260 R C 1.041 177.390 176.300 0.082 0.000 1.021 260 R CA 0.431 56.605 56.100 0.122 0.000 1.088 260 R CB 0.187 30.604 30.300 0.194 0.000 1.278 260 R HN 0.528 nan 8.270 nan 0.000 0.557 261 G N 1.234 110.065 108.800 0.052 0.000 2.203 261 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 261 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 261 G C 0.635 175.538 174.900 0.004 0.000 1.012 261 G CA 0.300 45.413 45.100 0.022 0.000 0.749 261 G HN 0.339 nan 8.290 nan 0.000 0.512 262 L N -0.929 120.292 121.223 -0.003 0.000 2.270 262 L HA 0.459 4.799 4.340 -0.000 0.000 0.210 262 L C 1.623 178.423 176.870 -0.116 0.000 1.104 262 L CA 1.167 55.981 54.840 -0.044 0.000 0.804 262 L CB -0.086 41.939 42.059 -0.056 0.000 0.937 262 L HN 0.569 nan 8.230 nan 0.000 0.450 263 A N -0.435 122.301 122.820 -0.140 0.000 2.475 263 A HA 0.778 5.098 4.320 -0.000 0.000 0.301 263 A C -0.806 176.697 177.584 -0.136 0.000 1.059 263 A CA -0.409 51.511 52.037 -0.195 0.000 0.710 263 A CB 1.187 19.978 19.000 -0.347 0.000 1.288 263 A HN 0.016 nan 8.150 nan 0.000 0.408 264 A N 3.023 125.764 122.820 -0.132 0.000 2.328 264 A HA 0.722 5.041 4.320 -0.000 0.000 0.284 264 A C -2.011 175.519 177.584 -0.090 0.000 1.160 264 A CA -1.369 50.616 52.037 -0.087 0.000 0.818 264 A CB -0.385 18.572 19.000 -0.071 0.000 1.087 264 A HN 0.662 nan 8.150 nan 0.000 0.504 265 P HA 0.235 nan 4.420 nan 0.000 0.269 265 P C -0.315 176.967 177.300 -0.030 0.000 1.215 265 P CA 0.055 63.137 63.100 -0.030 0.000 0.780 265 P CB 1.150 32.847 31.700 -0.004 0.000 0.898 266 S N 0.835 116.526 115.700 -0.015 0.000 2.533 266 S HA 0.471 4.941 4.470 -0.000 0.000 0.271 266 S C -2.031 172.578 174.600 0.015 0.000 1.143 266 S CA -0.994 57.201 58.200 -0.009 0.000 0.891 266 S CB 1.301 64.483 63.200 -0.030 0.000 1.105 266 S HN 0.381 nan 8.310 nan 0.000 0.468 267 P HA 0.159 nan 4.420 nan 0.000 0.240 267 P C -0.120 177.203 177.300 0.038 0.000 1.190 267 P CA -0.131 62.986 63.100 0.030 0.000 0.781 267 P CB 0.116 31.830 31.700 0.025 0.000 0.931 268 R N 1.476 121.996 120.500 0.034 0.000 2.585 268 R HA 0.161 4.501 4.340 -0.000 0.000 0.275 268 R C -1.977 174.361 176.300 0.063 0.000 1.018 268 R CA -1.106 55.022 56.100 0.046 0.000 1.072 268 R CB -0.737 29.589 30.300 0.043 0.000 0.953 268 R HN 0.171 nan 8.270 nan 0.000 0.419 269 P HA -0.027 nan 4.420 nan 0.000 0.269 269 P C 0.413 177.769 177.300 0.095 0.000 1.209 269 P CA 0.005 63.165 63.100 0.100 0.000 0.776 269 P CB 0.588 32.358 31.700 0.117 0.000 0.876 270 L N 0.581 121.844 121.223 0.067 0.000 2.109 270 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 270 L C 0.580 177.247 176.870 -0.338 0.000 1.086 270 L CA 1.200 55.981 54.840 -0.100 0.000 0.760 270 L CB -0.324 41.583 42.059 -0.252 0.000 0.910 270 L HN 0.335 nan 8.230 nan 0.000 0.437 271 F N -2.208 117.862 119.950 0.200 0.000 2.556 271 F HA 0.419 4.946 4.527 -0.000 0.000 0.327 271 F C 0.532 176.403 175.800 0.119 0.000 1.059 271 F CA -1.094 57.000 58.000 0.157 0.000 0.953 271 F CB 1.015 40.092 39.000 0.129 0.000 1.227 271 F HN -0.447 nan 8.300 nan 0.000 0.478 272 V N 0.000 120.092 119.914 0.297 0.000 2.409 272 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 272 V CA 0.000 62.412 62.300 0.187 0.000 1.235 272 V CB 0.000 31.916 31.823 0.155 0.000 1.184 272 V HN 0.000 nan 8.190 nan 0.000 0.556