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 1jmx_1_B DATA FIRST_RESID 4 DATA SEQUENCE GPALKAGHEY MIVTNYPNNL HVVDVASDTV YKScVMPDKF GPGTAMMAPD DATA SEQUENCE NRTAYVLNNH YGDIYGIDLD TcKNTFHANL SSVPGEVGRS MYSFAISPDG DATA SEQUENCE KEVYATVNPT QRLNDHYVVK PPRLEVFSTA DGLEAKPVRT FPMPRQVYLM DATA SEQUENCE RAADDGSLYV AGPDIYKMDV KTGKYTVALP LRNWNRKGYS APDVLYFWPH DATA SEQUENCE QSPRHEFSML YTIARFXXXX XXXATADLLY GYLSVDLKTG KTHTQEFADL DATA SEQUENCE TELYFTGLRS PKDPNQIYGV LNRLAKYDLK QRKLIKAANL DHTYYCVAFD DATA SEQUENCE KKGDKLYLGG TFNDLAVFNP DTLEKVKNIK LPGGDMSTTT PQVFIR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.897 174.900 -0.005 0.000 0.946 4 G CA 0.000 45.093 45.100 -0.013 0.000 0.502 5 P HA 0.544 nan 4.420 nan 0.000 0.276 5 P C -0.125 177.250 177.300 0.127 0.000 1.235 5 P CA 0.382 63.486 63.100 0.007 0.000 0.772 5 P CB 1.386 32.994 31.700 -0.154 0.000 0.871 6 A N 4.067 126.952 122.820 0.110 0.000 2.407 6 A HA 0.315 4.635 4.320 0.000 0.000 0.248 6 A C 0.173 177.834 177.584 0.128 0.000 1.082 6 A CA -0.436 51.655 52.037 0.090 0.000 0.785 6 A CB -0.171 18.857 19.000 0.045 0.000 1.020 6 A HN 0.501 nan 8.150 nan 0.000 0.489 7 L N 1.837 123.049 121.223 -0.018 0.000 2.426 7 L HA 0.180 4.520 4.340 0.000 0.000 0.271 7 L C 0.827 177.652 176.870 -0.075 0.000 1.169 7 L CA 0.757 55.452 54.840 -0.241 0.000 0.836 7 L CB 0.335 42.086 42.059 -0.513 0.000 1.112 7 L HN 0.621 nan 8.230 nan 0.000 0.465 8 K N 2.319 122.687 120.400 -0.054 0.000 2.249 8 K HA 0.557 4.877 4.320 0.000 0.000 0.280 8 K C -0.154 176.415 176.600 -0.052 0.000 1.033 8 K CA -0.606 55.590 56.287 -0.153 0.000 0.946 8 K CB 0.916 33.065 32.500 -0.584 0.000 1.005 8 K HN 0.713 nan 8.250 nan 0.000 0.469 9 A N 1.370 124.170 122.820 -0.033 0.000 2.462 9 A HA 0.407 4.727 4.320 0.000 0.000 0.243 9 A C 1.295 178.925 177.584 0.077 0.000 1.076 9 A CA 0.749 52.813 52.037 0.044 0.000 0.773 9 A CB -0.374 18.647 19.000 0.034 0.000 1.010 9 A HN 0.948 nan 8.150 nan 0.000 0.493 10 G N 0.640 109.505 108.800 0.109 0.000 2.267 10 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 10 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 10 G C 0.338 175.312 174.900 0.125 0.000 0.998 10 G CA 0.714 45.881 45.100 0.111 0.000 0.620 10 G HN 1.067 nan 8.290 nan 0.000 0.529 11 H N 1.177 120.193 119.070 -0.091 0.000 2.582 11 H HA 0.412 4.968 4.556 0.000 0.000 0.345 11 H C 0.247 175.271 175.328 -0.505 0.000 1.104 11 H CA -0.095 55.764 56.048 -0.314 0.000 1.390 11 H CB 1.109 30.611 29.762 -0.433 0.000 1.461 11 H HN 0.444 nan 8.280 nan 0.000 0.551 12 E N 2.657 122.548 120.200 -0.515 0.000 2.283 12 E HA 0.216 4.566 4.350 0.000 0.000 0.278 12 E C -1.345 174.733 176.600 -0.870 0.000 1.027 12 E CA -0.262 55.828 56.400 -0.517 0.000 0.843 12 E CB 0.665 30.182 29.700 -0.305 0.000 1.062 12 E HN 0.417 nan 8.360 nan 0.000 0.401 13 Y N 2.106 122.041 120.300 -0.608 0.000 2.609 13 Y HA 0.431 4.981 4.550 0.000 0.000 0.342 13 Y C -0.312 175.254 175.900 -0.557 0.000 1.058 13 Y CA -1.140 56.578 58.100 -0.635 0.000 1.055 13 Y CB 2.050 40.011 38.460 -0.832 0.000 1.292 13 Y HN 0.440 nan 8.280 nan 0.000 0.476 14 M N 4.136 123.708 119.600 -0.047 0.000 2.324 14 M HA 0.619 5.099 4.480 0.000 0.000 0.288 14 M C -1.977 174.436 176.300 0.189 0.000 1.097 14 M CA -0.694 54.632 55.300 0.042 0.000 0.928 14 M CB 1.716 34.227 32.600 -0.148 0.000 1.648 14 M HN 0.693 nan 8.290 nan 0.000 0.460 15 I N 3.689 124.430 120.570 0.285 0.000 2.460 15 I HA 0.867 5.037 4.170 0.000 0.000 0.298 15 I C -1.015 175.233 176.117 0.217 0.000 0.989 15 I CA -0.924 60.530 61.300 0.256 0.000 1.173 15 I CB 1.763 39.916 38.000 0.254 0.000 1.338 15 I HN 0.556 nan 8.210 nan 0.000 0.456 16 V N 1.220 121.265 119.914 0.219 0.000 2.851 16 V HA 0.698 4.818 4.120 0.000 0.000 0.307 16 V C -0.066 176.175 176.094 0.245 0.000 1.129 16 V CA -0.331 62.114 62.300 0.242 0.000 0.932 16 V CB 1.188 33.160 31.823 0.248 0.000 1.024 16 V HN 0.971 nan 8.190 nan 0.000 0.426 17 T N 0.864 115.575 114.554 0.262 0.000 2.867 17 T HA 0.673 5.023 4.350 0.000 0.000 0.282 17 T C -0.410 174.453 174.700 0.272 0.000 1.000 17 T CA -0.372 61.890 62.100 0.270 0.000 1.042 17 T CB 1.467 70.544 68.868 0.348 0.000 0.973 17 T HN 1.029 nan 8.240 nan 0.000 0.465 18 N N 0.266 119.022 118.700 0.093 0.000 2.362 18 N HA 0.360 5.100 4.740 0.000 0.000 0.299 18 N C 0.422 175.585 175.510 -0.579 0.000 1.170 18 N CA -0.962 52.069 53.050 -0.031 0.000 0.825 18 N CB 1.209 39.867 38.487 0.284 0.000 1.299 18 N HN 0.678 nan 8.380 nan 0.000 0.502 19 Y N 2.243 122.193 120.300 -0.582 0.000 2.030 19 Y HA -0.126 4.424 4.550 0.000 0.000 0.274 19 Y C -0.955 174.602 175.900 -0.571 0.000 1.153 19 Y CA 2.352 59.954 58.100 -0.830 0.000 1.115 19 Y CB -0.971 37.254 38.460 -0.393 0.000 0.969 19 Y HN 0.660 nan 8.280 nan 0.000 0.488 20 P HA -0.253 nan 4.420 nan 0.000 0.214 20 P C 0.131 177.390 177.300 -0.068 0.000 1.164 20 P CA 2.629 65.736 63.100 0.011 0.000 0.942 20 P CB 0.059 31.764 31.700 0.009 0.000 0.791 21 N N -3.606 115.023 118.700 -0.119 0.000 3.742 21 N HA 0.009 4.749 4.740 0.000 0.000 0.119 21 N C -1.633 173.826 175.510 -0.084 0.000 0.922 21 N CA -0.150 52.869 53.050 -0.052 0.000 2.904 21 N CB -1.185 37.277 38.487 -0.043 0.000 1.379 21 N HN -0.038 nan 8.380 nan 0.000 0.786 22 N N 0.636 119.253 118.700 -0.137 0.000 2.443 22 N HA 0.538 5.278 4.740 0.000 0.000 0.293 22 N C -0.780 174.540 175.510 -0.316 0.000 1.159 22 N CA -0.368 52.518 53.050 -0.273 0.000 0.904 22 N CB 2.165 40.382 38.487 -0.450 0.000 1.214 22 N HN 0.279 nan 8.380 nan 0.000 0.513 23 L N 1.259 122.254 121.223 -0.379 0.000 2.372 23 L HA 0.415 4.755 4.340 0.000 0.000 0.274 23 L C -1.222 175.473 176.870 -0.292 0.000 0.988 23 L CA -0.604 54.104 54.840 -0.220 0.000 0.833 23 L CB 0.777 42.781 42.059 -0.093 0.000 1.236 23 L HN 0.590 nan 8.230 nan 0.000 0.410 24 H N 2.906 122.030 119.070 0.090 0.000 2.472 24 H HA 0.557 5.113 4.556 0.000 0.000 0.338 24 H C -0.731 174.673 175.328 0.126 0.000 1.133 24 H CA -0.723 55.383 56.048 0.098 0.000 1.216 24 H CB 2.212 32.031 29.762 0.096 0.000 1.497 24 H HN 0.291 nan 8.280 nan 0.000 0.500 25 V N 3.836 123.911 119.914 0.269 0.000 2.370 25 V HA 0.195 4.315 4.120 0.000 0.000 0.283 25 V C -0.330 175.931 176.094 0.279 0.000 1.023 25 V CA -0.694 61.753 62.300 0.245 0.000 0.857 25 V CB 1.386 33.327 31.823 0.196 0.000 0.985 25 V HN 0.480 nan 8.190 nan 0.000 0.443 26 V N 3.852 123.901 119.914 0.227 0.000 2.370 26 V HA 0.265 4.385 4.120 0.000 0.000 0.279 26 V C -0.023 176.182 176.094 0.184 0.000 1.029 26 V CA -0.532 61.873 62.300 0.175 0.000 0.870 26 V CB 1.769 33.622 31.823 0.050 0.000 0.984 26 V HN 0.983 nan 8.190 nan 0.000 0.451 27 D N 3.955 124.484 120.400 0.215 0.000 2.352 27 D HA 0.177 4.817 4.640 0.000 0.000 0.245 27 D C 0.927 177.209 176.300 -0.029 0.000 1.224 27 D CA -0.145 53.901 54.000 0.076 0.000 0.879 27 D CB 1.512 42.436 40.800 0.206 0.000 1.057 27 D HN 0.243 nan 8.370 nan 0.000 0.491 28 V N 4.204 124.030 119.914 -0.147 0.000 2.568 28 V HA -0.240 3.880 4.120 0.000 0.000 0.253 28 V C 2.254 178.333 176.094 -0.024 0.000 1.072 28 V CA 1.988 64.254 62.300 -0.057 0.000 1.084 28 V CB -0.783 30.981 31.823 -0.098 0.000 0.676 28 V HN 0.742 nan 8.190 nan 0.000 0.469 29 A N 0.747 123.494 122.820 -0.121 0.000 1.873 29 A HA -0.165 4.155 4.320 0.000 0.000 0.215 29 A C 2.403 179.965 177.584 -0.037 0.000 1.186 29 A CA 2.161 54.134 52.037 -0.106 0.000 0.616 29 A CB -0.548 18.331 19.000 -0.200 0.000 0.823 29 A HN 0.682 nan 8.150 nan 0.000 0.442 30 S N -1.989 113.707 115.700 -0.006 0.000 2.556 30 S HA 0.146 4.616 4.470 0.000 0.000 0.216 30 S C 0.022 174.653 174.600 0.053 0.000 0.970 30 S CA 0.549 58.765 58.200 0.027 0.000 0.912 30 S CB -0.011 63.218 63.200 0.049 0.000 0.790 30 S HN 0.447 nan 8.310 nan 0.000 0.504 31 D N 2.106 122.552 120.400 0.078 0.000 2.723 31 D HA -0.116 4.524 4.640 0.000 0.000 0.236 31 D C 0.042 176.404 176.300 0.103 0.000 1.138 31 D CA 1.672 55.745 54.000 0.120 0.000 0.676 31 D CB -1.702 39.166 40.800 0.112 0.000 1.069 31 D HN 0.801 nan 8.370 nan 0.000 0.430 32 T N -4.525 110.091 114.554 0.104 0.000 2.906 32 T HA 0.587 4.937 4.350 0.000 0.000 0.295 32 T C 0.073 174.853 174.700 0.132 0.000 1.075 32 T CA -0.904 61.257 62.100 0.100 0.000 1.005 32 T CB 2.337 71.257 68.868 0.088 0.000 1.136 32 T HN -0.142 nan 8.240 nan 0.000 0.498 33 V N 3.597 123.574 119.914 0.106 0.000 2.446 33 V HA 0.092 4.212 4.120 0.000 0.000 0.276 33 V C 0.898 177.097 176.094 0.175 0.000 1.030 33 V CA -0.115 62.263 62.300 0.130 0.000 1.033 33 V CB -0.636 31.221 31.823 0.058 0.000 0.993 33 V HN 0.921 nan 8.190 nan 0.000 0.477 34 Y N 6.201 126.575 120.300 0.122 0.000 2.184 34 Y HA 0.031 4.581 4.550 0.000 0.000 0.290 34 Y C 1.181 177.135 175.900 0.091 0.000 1.129 34 Y CA 1.539 59.718 58.100 0.131 0.000 1.144 34 Y CB 0.348 38.931 38.460 0.205 0.000 0.995 34 Y HN 0.674 nan 8.280 nan 0.000 0.513 35 K N -1.348 119.167 120.400 0.192 0.000 2.607 35 K HA 0.574 4.894 4.320 0.000 0.000 0.287 35 K C -1.484 175.214 176.600 0.163 0.000 0.996 35 K CA -0.823 55.522 56.287 0.096 0.000 0.876 35 K CB 1.583 34.126 32.500 0.072 0.000 1.496 35 K HN -0.153 nan 8.250 nan 0.000 0.415 36 S N 0.243 116.015 115.700 0.121 0.000 2.536 36 S HA 0.591 5.061 4.470 0.000 0.000 0.287 36 S C -1.198 173.409 174.600 0.011 0.000 1.101 36 S CA -0.695 57.579 58.200 0.123 0.000 0.950 36 S CB 1.432 64.776 63.200 0.239 0.000 1.056 36 S HN 0.615 nan 8.310 nan 0.000 0.481 37 c N 2.512 121.072 118.600 -0.065 0.000 2.408 37 c HA 0.635 5.205 4.570 0.000 0.000 0.321 37 c C 0.195 174.217 174.090 -0.112 0.000 1.245 37 c CA -0.764 55.522 56.329 -0.072 0.000 1.523 37 c CB 0.845 43.315 42.510 -0.068 0.000 2.178 37 c HN 0.697 nan 8.230 nan 0.000 0.488 38 V N 4.980 124.841 119.914 -0.088 0.000 2.498 38 V HA 0.303 4.423 4.120 0.000 0.000 0.279 38 V C 0.336 176.356 176.094 -0.123 0.000 1.048 38 V CA 0.089 62.330 62.300 -0.098 0.000 0.967 38 V CB 0.981 32.762 31.823 -0.070 0.000 0.988 38 V HN 0.827 nan 8.190 nan 0.000 0.473 39 M N 7.316 126.825 119.600 -0.151 0.000 2.342 39 M HA 0.422 4.902 4.480 0.000 0.000 0.332 39 M C -2.280 173.860 176.300 -0.267 0.000 1.166 39 M CA -1.654 53.513 55.300 -0.221 0.000 1.086 39 M CB 1.725 34.177 32.600 -0.247 0.000 1.541 39 M HN 0.401 nan 8.290 nan 0.000 0.462 40 P HA 0.137 nan 4.420 nan 0.000 0.274 40 P C -0.741 176.296 177.300 -0.439 0.000 1.231 40 P CA 0.064 62.943 63.100 -0.368 0.000 0.790 40 P CB 0.694 32.171 31.700 -0.371 0.000 0.951 41 D N -0.808 119.442 120.400 -0.249 0.000 3.497 41 D HA -0.158 4.482 4.640 0.000 0.000 0.178 41 D C 0.043 176.259 176.300 -0.139 0.000 1.185 41 D CA 0.987 54.889 54.000 -0.164 0.000 1.091 41 D CB -1.115 39.611 40.800 -0.123 0.000 0.574 41 D HN 0.440 nan 8.370 nan 0.000 0.650 42 K N -0.053 120.267 120.400 -0.133 0.000 2.281 42 K HA 0.563 4.883 4.320 0.000 0.000 0.242 42 K C -0.319 176.132 176.600 -0.247 0.000 0.971 42 K CA -0.670 55.543 56.287 -0.123 0.000 0.834 42 K CB 1.109 33.590 32.500 -0.032 0.000 1.181 42 K HN 0.356 nan 8.250 nan 0.000 0.435 43 F N 0.377 120.106 119.950 -0.368 0.000 2.382 43 F HA 0.468 4.995 4.527 0.000 0.000 0.331 43 F C 0.524 175.995 175.800 -0.548 0.000 1.121 43 F CA 0.769 58.489 58.000 -0.468 0.000 1.183 43 F CB 1.050 39.703 39.000 -0.578 0.000 1.207 43 F HN 0.669 nan 8.300 nan 0.000 0.555 44 G N 5.815 113.907 108.800 -1.180 0.000 3.084 44 G HA2 -0.012 3.948 3.960 0.000 0.000 0.543 44 G HA3 -0.012 3.948 3.960 0.000 0.000 0.543 44 G C -2.825 171.423 174.900 -1.087 0.000 1.239 44 G CA -0.469 44.118 45.100 -0.855 0.000 1.190 44 G HN 0.444 nan 8.290 nan 0.000 0.549 45 P HA 0.146 nan 4.420 nan 0.000 0.235 45 P C 1.469 178.170 177.300 -0.997 0.000 1.177 45 P CA 1.436 63.938 63.100 -0.996 0.000 0.785 45 P CB 0.464 31.578 31.700 -0.976 0.000 0.885 46 G N -0.306 107.845 108.800 -1.083 0.000 2.143 46 G HA2 -0.199 3.761 3.960 0.000 0.000 0.249 46 G HA3 -0.199 3.761 3.960 0.000 0.000 0.249 46 G C 0.192 174.922 174.900 -0.283 0.000 0.981 46 G CA 0.112 44.686 45.100 -0.876 0.000 0.665 46 G HN 0.328 nan 8.290 nan 0.000 0.528 47 T N 1.336 115.763 114.554 -0.212 0.000 2.817 47 T HA 0.544 4.894 4.350 0.000 0.000 0.295 47 T C 0.607 175.407 174.700 0.166 0.000 0.958 47 T CA 0.918 63.069 62.100 0.086 0.000 1.157 47 T CB 1.343 70.360 68.868 0.249 0.000 0.898 47 T HN 1.402 nan 8.240 nan 0.000 0.536 48 A N 4.543 127.517 122.820 0.256 0.000 2.380 48 A HA 0.908 5.228 4.320 0.000 0.000 0.315 48 A C -0.492 177.283 177.584 0.319 0.000 1.101 48 A CA -0.895 51.313 52.037 0.285 0.000 0.771 48 A CB 1.330 20.430 19.000 0.166 0.000 1.287 48 A HN 0.783 nan 8.150 nan 0.000 0.436 49 M N 2.290 122.076 119.600 0.309 0.000 2.371 49 M HA 0.333 4.813 4.480 0.000 0.000 0.287 49 M C -1.176 175.215 176.300 0.153 0.000 1.149 49 M CA -0.555 54.860 55.300 0.192 0.000 0.929 49 M CB 2.095 34.745 32.600 0.083 0.000 1.683 49 M HN 0.583 nan 8.290 nan 0.000 0.470 50 M N 1.901 121.536 119.600 0.059 0.000 2.217 50 M HA 0.431 4.911 4.480 0.000 0.000 0.354 50 M C 0.286 176.600 176.300 0.023 0.000 1.225 50 M CA -0.092 55.175 55.300 -0.056 0.000 1.137 50 M CB 0.749 33.201 32.600 -0.245 0.000 1.576 50 M HN 0.812 nan 8.290 nan 0.000 0.461 51 A N 5.343 128.195 122.820 0.053 0.000 2.313 51 A HA 0.477 4.797 4.320 0.000 0.000 0.261 51 A C -1.541 176.057 177.584 0.023 0.000 1.090 51 A CA -1.164 50.936 52.037 0.104 0.000 0.807 51 A CB -0.424 18.719 19.000 0.238 0.000 1.055 51 A HN 0.642 nan 8.150 nan 0.000 0.492 52 P HA -0.137 nan 4.420 nan 0.000 0.226 52 P C 0.270 177.581 177.300 0.018 0.000 1.146 52 P CA 1.530 64.645 63.100 0.026 0.000 0.773 52 P CB 0.028 31.743 31.700 0.026 0.000 0.772 53 D N -2.186 118.219 120.400 0.009 0.000 2.349 53 D HA -0.078 4.562 4.640 0.000 0.000 0.224 53 D C 0.330 176.625 176.300 -0.008 0.000 1.029 53 D CA 0.056 54.059 54.000 0.004 0.000 0.879 53 D CB -1.177 39.625 40.800 0.003 0.000 0.906 53 D HN -0.036 nan 8.370 nan 0.000 0.528 54 N N 0.120 118.793 118.700 -0.045 0.000 2.693 54 N HA -0.266 4.474 4.740 0.000 0.000 0.249 54 N C 0.671 176.102 175.510 -0.133 0.000 1.119 54 N CA 1.142 54.142 53.050 -0.084 0.000 0.717 54 N CB -0.998 37.563 38.487 0.125 0.000 1.071 54 N HN 0.566 nan 8.380 nan 0.000 0.555 55 R N -1.175 119.231 120.500 -0.156 0.000 2.646 55 R HA 0.084 4.424 4.340 0.000 0.000 0.226 55 R C -0.569 175.634 176.300 -0.162 0.000 0.928 55 R CA 0.415 56.442 56.100 -0.123 0.000 1.010 55 R CB 0.622 30.893 30.300 -0.049 0.000 1.516 55 R HN 0.044 nan 8.270 nan 0.000 0.621 56 T N 1.200 115.652 114.554 -0.171 0.000 2.770 56 T HA 0.633 4.983 4.350 0.000 0.000 0.283 56 T C -0.784 173.757 174.700 -0.265 0.000 0.988 56 T CA -0.451 61.511 62.100 -0.229 0.000 0.957 56 T CB 1.621 70.345 68.868 -0.241 0.000 0.930 56 T HN 0.266 nan 8.240 nan 0.000 0.443 57 A N 3.484 126.135 122.820 -0.282 0.000 2.276 57 A HA 0.693 5.013 4.320 0.000 0.000 0.316 57 A C -1.146 176.294 177.584 -0.239 0.000 1.229 57 A CA -0.592 51.342 52.037 -0.171 0.000 0.851 57 A CB 0.258 19.200 19.000 -0.097 0.000 1.165 57 A HN 0.838 nan 8.150 nan 0.000 0.513 58 Y N 1.564 121.905 120.300 0.069 0.000 2.328 58 Y HA 0.482 5.032 4.550 0.000 0.000 0.337 58 Y C 0.011 175.991 175.900 0.133 0.000 1.008 58 Y CA -0.323 57.847 58.100 0.117 0.000 1.129 58 Y CB 1.978 40.523 38.460 0.142 0.000 1.185 58 Y HN 0.404 nan 8.280 nan 0.000 0.476 59 V N 5.199 125.190 119.914 0.128 0.000 2.487 59 V HA 0.268 4.388 4.120 0.000 0.000 0.298 59 V C -0.420 175.528 176.094 -0.244 0.000 1.028 59 V CA -1.101 61.165 62.300 -0.056 0.000 0.860 59 V CB 2.061 33.858 31.823 -0.043 0.000 0.991 59 V HN 0.645 nan 8.190 nan 0.000 0.427 60 L N 4.772 125.638 121.223 -0.595 0.000 2.283 60 L HA 0.476 4.816 4.340 0.000 0.000 0.287 60 L C -0.311 176.259 176.870 -0.501 0.000 1.073 60 L CA 0.450 54.898 54.840 -0.653 0.000 0.822 60 L CB 0.609 42.130 42.059 -0.897 0.000 1.186 60 L HN 0.797 nan 8.230 nan 0.000 0.436 61 N N 2.476 120.999 118.700 -0.295 0.000 3.439 61 N HA 0.314 5.054 4.740 0.000 0.000 0.343 61 N C -0.379 175.007 175.510 -0.208 0.000 1.597 61 N CA -0.601 52.243 53.050 -0.344 0.000 0.733 61 N CB 0.888 39.205 38.487 -0.283 0.000 1.973 61 N HN 0.477 nan 8.380 nan 0.000 0.646 62 N N 1.094 119.640 118.700 -0.257 0.000 2.725 62 N HA -0.215 4.525 4.740 0.000 0.000 0.251 62 N C -1.334 174.115 175.510 -0.101 0.000 1.031 62 N CA 1.130 54.080 53.050 -0.166 0.000 0.720 62 N CB -1.627 36.914 38.487 0.091 0.000 0.930 62 N HN 0.605 nan 8.380 nan 0.000 0.543 63 H N -0.954 118.073 119.070 -0.072 0.000 2.819 63 H HA -0.234 4.322 4.556 0.000 0.000 0.323 63 H C 0.007 175.451 175.328 0.194 0.000 1.243 63 H CA 1.246 57.343 56.048 0.082 0.000 1.163 63 H CB -2.034 27.792 29.762 0.106 0.000 1.493 63 H HN 0.603 nan 8.280 nan 0.000 0.434 64 Y N -2.608 117.595 120.300 -0.162 0.000 4.079 64 Y HA -0.240 4.310 4.550 0.000 0.000 0.223 64 Y C 1.700 177.519 175.900 -0.135 0.000 1.155 64 Y CA 1.322 59.298 58.100 -0.208 0.000 1.805 64 Y CB -1.697 36.627 38.460 -0.227 0.000 1.571 64 Y HN 0.640 nan 8.280 nan 0.000 0.654 65 G N -1.615 107.188 108.800 0.004 0.000 3.274 65 G HA2 0.463 4.423 3.960 0.000 0.000 0.250 65 G HA3 0.463 4.423 3.960 0.000 0.000 0.250 65 G C -0.311 174.537 174.900 -0.085 0.000 1.024 65 G CA 0.387 45.479 45.100 -0.013 0.000 0.840 65 G HN 0.359 nan 8.290 nan 0.000 0.522 66 D N -0.856 119.456 120.400 -0.146 0.000 2.609 66 D HA 0.550 5.190 4.640 0.000 0.000 0.239 66 D C -1.036 175.023 176.300 -0.401 0.000 1.229 66 D CA -0.422 53.400 54.000 -0.296 0.000 0.808 66 D CB 2.376 43.019 40.800 -0.261 0.000 1.448 66 D HN -0.043 nan 8.370 nan 0.000 0.433 67 I N 1.588 121.819 120.570 -0.566 0.000 2.466 67 I HA 0.386 4.556 4.170 0.000 0.000 0.289 67 I C -1.266 174.630 176.117 -0.369 0.000 1.026 67 I CA -0.749 60.332 61.300 -0.364 0.000 1.078 67 I CB 1.034 38.909 38.000 -0.209 0.000 1.249 67 I HN 0.270 nan 8.210 nan 0.000 0.429 68 Y N 3.230 123.561 120.300 0.052 0.000 2.468 68 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 68 Y C 0.644 176.609 175.900 0.108 0.000 1.021 68 Y CA -1.111 57.042 58.100 0.087 0.000 1.079 68 Y CB 2.057 40.487 38.460 -0.050 0.000 1.226 68 Y HN 0.518 nan 8.280 nan 0.000 0.460 69 G N 3.232 112.171 108.800 0.231 0.000 2.422 69 G HA2 0.649 4.609 3.960 0.000 0.000 0.317 69 G HA3 0.649 4.609 3.960 0.000 0.000 0.317 69 G C -1.248 173.570 174.900 -0.137 0.000 1.210 69 G CA -0.514 44.450 45.100 -0.226 0.000 0.930 69 G HN 0.406 nan 8.290 nan 0.000 0.468 70 I N 2.312 122.755 120.570 -0.212 0.000 2.436 70 I HA 0.217 4.387 4.170 0.000 0.000 0.289 70 I C -0.917 175.110 176.117 -0.151 0.000 1.010 70 I CA -0.874 60.347 61.300 -0.130 0.000 1.098 70 I CB 1.996 39.935 38.000 -0.101 0.000 1.266 70 I HN 0.466 nan 8.210 nan 0.000 0.434 71 D N 5.883 126.220 120.400 -0.104 0.000 2.336 71 D HA 0.149 4.789 4.640 0.000 0.000 0.249 71 D C 0.888 177.147 176.300 -0.068 0.000 1.213 71 D CA -0.290 53.656 54.000 -0.090 0.000 0.870 71 D CB 1.087 41.853 40.800 -0.057 0.000 1.076 71 D HN 0.223 nan 8.370 nan 0.000 0.483 72 L N 3.507 124.686 121.223 -0.074 0.000 2.127 72 L HA -0.107 4.233 4.340 0.000 0.000 0.211 72 L C 1.651 178.508 176.870 -0.021 0.000 1.089 72 L CA 1.387 56.201 54.840 -0.043 0.000 0.757 72 L CB -0.609 41.426 42.059 -0.041 0.000 0.899 72 L HN 0.488 nan 8.230 nan 0.000 0.434 73 D N -1.401 118.985 120.400 -0.024 0.000 2.219 73 D HA -0.096 4.544 4.640 0.000 0.000 0.205 73 D C 1.915 178.217 176.300 0.003 0.000 0.970 73 D CA 1.651 55.648 54.000 -0.004 0.000 0.851 73 D CB 0.136 40.933 40.800 -0.006 0.000 0.943 73 D HN 0.484 nan 8.370 nan 0.000 0.488 74 T N -4.979 109.569 114.554 -0.009 0.000 3.041 74 T HA 0.135 4.485 4.350 0.000 0.000 0.276 74 T C 1.150 175.839 174.700 -0.017 0.000 0.948 74 T CA 0.128 62.222 62.100 -0.010 0.000 0.885 74 T CB -0.244 68.617 68.868 -0.011 0.000 1.175 74 T HN 0.102 nan 8.240 nan 0.000 0.529 75 c N 1.686 120.271 118.600 -0.025 0.000 4.417 75 c HA -0.111 4.459 4.570 0.000 0.000 0.284 75 c C 0.499 174.564 174.090 -0.043 0.000 1.379 75 c CA 0.382 56.689 56.329 -0.036 0.000 1.918 75 c CB -2.325 40.166 42.510 -0.032 0.000 1.280 75 c HN 0.748 nan 8.230 nan 0.000 0.783 76 K N 1.508 121.886 120.400 -0.037 0.000 2.276 76 K HA 0.232 4.552 4.320 0.000 0.000 0.283 76 K C 0.276 176.856 176.600 -0.033 0.000 1.044 76 K CA -0.156 56.112 56.287 -0.032 0.000 0.944 76 K CB 0.393 32.880 32.500 -0.020 0.000 1.012 76 K HN 0.325 nan 8.250 nan 0.000 0.472 77 N N 2.793 121.478 118.700 -0.025 0.000 2.421 77 N HA -0.029 4.711 4.740 0.000 0.000 0.260 77 N C 0.493 176.019 175.510 0.026 0.000 1.173 77 N CA 0.084 53.132 53.050 -0.002 0.000 0.960 77 N CB 0.684 39.166 38.487 -0.008 0.000 1.273 77 N HN 0.620 nan 8.380 nan 0.000 0.497 78 T N 0.261 114.839 114.554 0.039 0.000 3.065 78 T HA 0.178 4.528 4.350 0.000 0.000 0.252 78 T C 0.226 175.039 174.700 0.187 0.000 1.099 78 T CA 0.037 62.182 62.100 0.076 0.000 1.063 78 T CB -0.174 68.719 68.868 0.042 0.000 0.948 78 T HN 0.291 nan 8.240 nan 0.000 0.506 79 F N 1.475 121.434 119.950 0.016 0.000 2.619 79 F HA 0.612 5.139 4.527 0.000 0.000 0.308 79 F C -1.608 174.237 175.800 0.075 0.000 1.097 79 F CA -1.245 56.786 58.000 0.052 0.000 0.953 79 F CB 1.908 40.981 39.000 0.122 0.000 1.287 79 F HN 0.201 nan 8.300 nan 0.000 0.446 80 H N 3.712 122.136 119.070 -1.076 0.000 3.128 80 H HA 0.741 5.297 4.556 0.000 0.000 0.336 80 H C -2.060 172.545 175.328 -1.204 0.000 1.026 80 H CA -0.333 55.144 56.048 -0.953 0.000 1.376 80 H CB 1.481 30.951 29.762 -0.486 0.000 1.882 80 H HN 0.919 nan 8.280 nan 0.000 0.479 81 A N 5.257 127.121 122.820 -1.593 0.000 2.335 81 A HA 0.360 4.680 4.320 0.000 0.000 0.304 81 A C -0.762 176.121 177.584 -1.168 0.000 1.118 81 A CA -0.908 50.285 52.037 -1.407 0.000 0.757 81 A CB 0.830 18.889 19.000 -1.569 0.000 1.188 81 A HN 0.793 nan 8.150 nan 0.000 0.460 82 N N 2.905 121.079 118.700 -0.877 0.000 2.479 82 N HA 0.307 5.047 4.740 0.000 0.000 0.285 82 N C -0.028 175.326 175.510 -0.259 0.000 1.075 82 N CA -0.496 52.271 53.050 -0.473 0.000 0.967 82 N CB 0.993 39.310 38.487 -0.283 0.000 1.137 82 N HN 0.627 nan 8.380 nan 0.000 0.472 83 L N 1.796 122.926 121.223 -0.155 0.000 2.627 83 L HA 0.131 4.471 4.340 0.000 0.000 0.232 83 L C 0.380 177.253 176.870 0.006 0.000 1.150 83 L CA 0.165 54.995 54.840 -0.017 0.000 0.917 83 L CB 0.132 42.182 42.059 -0.014 0.000 1.104 83 L HN 0.400 nan 8.230 nan 0.000 0.445 84 S N -0.824 114.863 115.700 -0.023 0.000 2.256 84 S HA 0.085 4.555 4.470 0.000 0.000 0.210 84 S C 1.246 175.834 174.600 -0.020 0.000 1.329 84 S CA -0.285 57.903 58.200 -0.021 0.000 1.267 84 S CB 0.693 63.874 63.200 -0.031 0.000 1.086 84 S HN 0.397 nan 8.310 nan 0.000 0.468 85 S N -0.202 115.496 115.700 -0.003 0.000 2.496 85 S HA 0.100 4.570 4.470 0.000 0.000 0.224 85 S C 0.671 175.259 174.600 -0.019 0.000 0.996 85 S CA -0.098 58.097 58.200 -0.008 0.000 0.927 85 S CB -0.179 63.029 63.200 0.013 0.000 0.774 85 S HN 0.308 nan 8.310 nan 0.000 0.524 86 V N 4.278 124.179 119.914 -0.021 0.000 2.488 86 V HA 0.315 4.435 4.120 0.000 0.000 0.277 86 V C -2.316 173.760 176.094 -0.030 0.000 1.046 86 V CA -1.915 60.368 62.300 -0.027 0.000 0.986 86 V CB 0.475 32.282 31.823 -0.028 0.000 0.989 86 V HN 0.224 nan 8.190 nan 0.000 0.475 87 P HA 0.162 nan 4.420 nan 0.000 0.262 87 P C 0.936 178.215 177.300 -0.035 0.000 1.182 87 P CA 1.264 64.346 63.100 -0.030 0.000 0.761 87 P CB 0.418 32.103 31.700 -0.025 0.000 0.795 88 G N 1.569 110.345 108.800 -0.041 0.000 2.155 88 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 88 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 88 G C -0.081 174.776 174.900 -0.072 0.000 0.983 88 G CA -0.097 44.971 45.100 -0.054 0.000 0.676 88 G HN 0.572 nan 8.290 nan 0.000 0.528 89 E N -1.121 119.040 120.200 -0.066 0.000 2.288 89 E HA 0.586 4.936 4.350 0.000 0.000 0.268 89 E C -0.614 175.940 176.600 -0.076 0.000 0.885 89 E CA -0.934 55.420 56.400 -0.076 0.000 0.767 89 E CB 2.756 32.424 29.700 -0.053 0.000 1.220 89 E HN 0.093 nan 8.360 nan 0.000 0.427 90 V N 1.823 121.679 119.914 -0.097 0.000 2.384 90 V HA 0.536 4.656 4.120 0.000 0.000 0.287 90 V C 0.258 176.317 176.094 -0.058 0.000 1.020 90 V CA -0.628 61.622 62.300 -0.083 0.000 0.850 90 V CB 1.503 33.255 31.823 -0.118 0.000 0.987 90 V HN 0.747 nan 8.190 nan 0.000 0.436 91 G N 4.122 112.902 108.800 -0.033 0.000 2.372 91 G HA2 0.714 4.674 3.960 0.000 0.000 0.323 91 G HA3 0.714 4.674 3.960 0.000 0.000 0.323 91 G C -0.718 174.181 174.900 -0.002 0.000 1.152 91 G CA -0.608 44.485 45.100 -0.012 0.000 0.906 91 G HN 0.567 nan 8.290 nan 0.000 0.460 92 R N 0.484 120.987 120.500 0.005 0.000 2.670 92 R HA 0.648 4.988 4.340 0.000 0.000 0.289 92 R C -0.513 175.808 176.300 0.035 0.000 0.965 92 R CA -0.523 55.587 56.100 0.016 0.000 0.899 92 R CB 2.159 32.451 30.300 -0.014 0.000 1.173 92 R HN 0.526 nan 8.270 nan 0.000 0.456 93 S N 2.587 118.320 115.700 0.055 0.000 2.530 93 S HA 0.317 4.787 4.470 0.000 0.000 0.322 93 S C -0.622 174.036 174.600 0.097 0.000 1.085 93 S CA -0.676 57.571 58.200 0.078 0.000 1.096 93 S CB 0.582 63.820 63.200 0.063 0.000 0.988 93 S HN 0.551 nan 8.310 nan 0.000 0.466 94 M N 6.354 126.025 119.600 0.118 0.000 3.436 94 M HA 0.346 4.826 4.480 0.000 0.000 0.240 94 M C -0.802 175.714 176.300 0.359 0.000 1.469 94 M CA 0.231 55.619 55.300 0.147 0.000 1.622 94 M CB -1.773 30.932 32.600 0.174 0.000 1.098 94 M HN 0.797 nan 8.290 nan 0.000 0.568 95 Y N -0.933 119.504 120.300 0.227 0.000 4.324 95 Y HA -0.277 4.273 4.550 0.000 0.000 0.224 95 Y C 0.674 176.794 175.900 0.367 0.000 1.113 95 Y CA 0.990 59.252 58.100 0.271 0.000 1.887 95 Y CB -2.187 36.417 38.460 0.240 0.000 1.602 95 Y HN 0.596 nan 8.280 nan 0.000 0.654 96 S N 1.378 117.325 115.700 0.413 0.000 2.695 96 S HA 0.626 5.096 4.470 0.000 0.000 0.275 96 S C -0.550 174.283 174.600 0.388 0.000 1.203 96 S CA -0.394 58.007 58.200 0.334 0.000 1.061 96 S CB -0.601 62.743 63.200 0.240 0.000 1.152 96 S HN 0.321 nan 8.310 nan 0.000 0.495 97 F N 1.633 121.635 119.950 0.087 0.000 2.654 97 F HA 0.899 5.426 4.527 0.000 0.000 0.308 97 F C -0.868 174.963 175.800 0.051 0.000 1.108 97 F CA -1.095 56.949 58.000 0.074 0.000 0.957 97 F CB 0.827 39.856 39.000 0.047 0.000 1.309 97 F HN 0.416 nan 8.300 nan 0.000 0.446 98 A N 2.599 125.397 122.820 -0.037 0.000 2.594 98 A HA 0.805 5.125 4.320 0.000 0.000 0.295 98 A C -1.760 175.788 177.584 -0.060 0.000 1.071 98 A CA -0.881 51.069 52.037 -0.145 0.000 0.685 98 A CB 1.533 20.511 19.000 -0.037 0.000 1.285 98 A HN 0.839 nan 8.150 nan 0.000 0.405 99 I N 1.764 122.260 120.570 -0.123 0.000 2.412 99 I HA 0.384 4.554 4.170 0.000 0.000 0.296 99 I C 0.965 177.053 176.117 -0.049 0.000 0.987 99 I CA -0.612 60.569 61.300 -0.199 0.000 1.180 99 I CB 2.091 39.955 38.000 -0.227 0.000 1.340 99 I HN 0.753 nan 8.210 nan 0.000 0.455 100 S N 4.792 120.445 115.700 -0.078 0.000 2.573 100 S HA 0.162 4.632 4.470 0.000 0.000 0.277 100 S C -1.911 172.703 174.600 0.024 0.000 1.346 100 S CA -0.823 57.422 58.200 0.075 0.000 1.034 100 S CB 0.597 63.807 63.200 0.018 0.000 0.879 100 S HN 0.435 nan 8.310 nan 0.000 0.528 101 P HA -0.098 nan 4.420 nan 0.000 0.218 101 P C 0.533 177.852 177.300 0.031 0.000 1.148 101 P CA 1.430 64.560 63.100 0.051 0.000 0.822 101 P CB -0.134 31.603 31.700 0.061 0.000 0.784 102 D N -2.709 117.701 120.400 0.017 0.000 2.339 102 D HA 0.145 4.785 4.640 0.000 0.000 0.217 102 D C 1.315 177.607 176.300 -0.015 0.000 1.050 102 D CA 0.457 54.461 54.000 0.006 0.000 0.856 102 D CB -1.039 39.766 40.800 0.008 0.000 0.922 102 D HN 0.126 nan 8.370 nan 0.000 0.518 103 G N 0.674 109.448 108.800 -0.042 0.000 2.160 103 G HA2 -0.396 3.564 3.960 0.000 0.000 0.251 103 G HA3 -0.396 3.564 3.960 0.000 0.000 0.251 103 G C 0.914 175.740 174.900 -0.123 0.000 1.008 103 G CA 0.623 45.672 45.100 -0.085 0.000 0.724 103 G HN 0.454 nan 8.290 nan 0.000 0.514 104 K N -0.355 119.976 120.400 -0.115 0.000 2.356 104 K HA 0.199 4.519 4.320 0.000 0.000 0.195 104 K C 0.876 177.367 176.600 -0.182 0.000 1.037 104 K CA 0.720 56.939 56.287 -0.112 0.000 1.014 104 K CB 0.344 32.813 32.500 -0.052 0.000 0.815 104 K HN 0.624 nan 8.250 nan 0.000 0.507 105 E N 0.273 120.306 120.200 -0.278 0.000 2.393 105 E HA 0.393 4.743 4.350 0.000 0.000 0.273 105 E C -1.367 174.816 176.600 -0.696 0.000 0.918 105 E CA -0.915 55.234 56.400 -0.417 0.000 0.773 105 E CB 2.972 32.438 29.700 -0.390 0.000 1.275 105 E HN -0.258 nan 8.360 nan 0.000 0.451 106 V N 2.043 121.558 119.914 -0.665 0.000 2.588 106 V HA 0.372 4.492 4.120 0.000 0.000 0.304 106 V C -1.377 174.464 176.094 -0.422 0.000 1.042 106 V CA -0.815 61.135 62.300 -0.583 0.000 0.877 106 V CB 0.854 32.430 31.823 -0.412 0.000 0.996 106 V HN 0.556 nan 8.190 nan 0.000 0.425 107 Y N 2.223 122.577 120.300 0.090 0.000 2.420 107 Y HA 0.853 5.403 4.550 0.000 0.000 0.334 107 Y C 0.346 176.363 175.900 0.196 0.000 1.094 107 Y CA -0.847 57.326 58.100 0.122 0.000 1.126 107 Y CB 2.082 40.565 38.460 0.038 0.000 1.217 107 Y HN 0.739 nan 8.280 nan 0.000 0.462 108 A N 1.109 124.144 122.820 0.357 0.000 2.491 108 A HA 0.518 4.838 4.320 0.000 0.000 0.293 108 A C -0.671 177.048 177.584 0.225 0.000 1.047 108 A CA -0.742 51.478 52.037 0.306 0.000 0.735 108 A CB 0.848 20.046 19.000 0.330 0.000 1.281 108 A HN 0.718 nan 8.150 nan 0.000 0.398 109 T N 0.438 115.099 114.554 0.179 0.000 2.806 109 T HA 0.584 4.934 4.350 0.000 0.000 0.290 109 T C -0.431 174.339 174.700 0.118 0.000 0.966 109 T CA -0.340 61.836 62.100 0.127 0.000 1.060 109 T CB 0.465 69.388 68.868 0.093 0.000 0.927 109 T HN 0.881 nan 8.240 nan 0.000 0.485 110 V N 5.460 125.430 119.914 0.093 0.000 2.370 110 V HA 0.377 4.497 4.120 0.000 0.000 0.283 110 V C 0.256 176.381 176.094 0.051 0.000 1.023 110 V CA -0.984 61.360 62.300 0.072 0.000 0.857 110 V CB 1.173 33.037 31.823 0.067 0.000 0.985 110 V HN 0.974 nan 8.190 nan 0.000 0.443 111 N N 6.832 125.559 118.700 0.044 0.000 2.558 111 N HA 0.350 5.090 4.740 0.000 0.000 0.233 111 N C -2.686 172.832 175.510 0.012 0.000 1.038 111 N CA -1.174 51.896 53.050 0.033 0.000 0.934 111 N CB 1.568 40.077 38.487 0.035 0.000 1.175 111 N HN 0.486 nan 8.380 nan 0.000 0.512 112 P HA 0.277 nan 4.420 nan 0.000 0.287 112 P C -0.912 176.371 177.300 -0.028 0.000 1.270 112 P CA -0.372 62.719 63.100 -0.015 0.000 0.844 112 P CB 1.743 33.435 31.700 -0.013 0.000 1.068 113 T N 1.438 115.954 114.554 -0.065 0.000 2.881 113 T HA 0.243 4.593 4.350 0.000 0.000 0.291 113 T C -0.401 174.213 174.700 -0.144 0.000 0.990 113 T CA -0.425 61.617 62.100 -0.096 0.000 0.976 113 T CB 1.071 69.851 68.868 -0.146 0.000 0.970 113 T HN 0.375 nan 8.240 nan 0.000 0.438 114 Q N 3.182 122.917 119.800 -0.108 0.000 2.307 114 Q HA 0.245 4.585 4.340 0.000 0.000 0.259 114 Q C -0.453 175.428 176.000 -0.198 0.000 0.998 114 Q CA -0.245 55.487 55.803 -0.119 0.000 0.923 114 Q CB 0.462 29.162 28.738 -0.062 0.000 1.196 114 Q HN 0.437 nan 8.270 nan 0.000 0.416 115 R N 4.716 125.065 120.500 -0.252 0.000 2.215 115 R HA 0.375 4.715 4.340 0.000 0.000 0.337 115 R C -0.447 175.757 176.300 -0.161 0.000 1.010 115 R CA -0.246 55.669 56.100 -0.309 0.000 0.871 115 R CB 0.705 30.757 30.300 -0.413 0.000 1.134 115 R HN 0.568 nan 8.270 nan 0.000 0.477 116 L N 1.861 122.986 121.223 -0.164 0.000 2.440 116 L HA 0.229 4.569 4.340 0.000 0.000 0.262 116 L C 1.821 178.652 176.870 -0.065 0.000 1.072 116 L CA -0.884 53.856 54.840 -0.165 0.000 0.798 116 L CB 0.629 42.479 42.059 -0.348 0.000 1.307 116 L HN 0.659 nan 8.230 nan 0.000 0.475 117 N N 0.981 119.664 118.700 -0.028 0.000 2.094 117 N HA -0.219 4.521 4.740 0.000 0.000 0.191 117 N C 0.542 176.085 175.510 0.055 0.000 1.023 117 N CA 1.984 55.048 53.050 0.023 0.000 0.857 117 N CB -0.418 38.088 38.487 0.031 0.000 1.013 117 N HN 0.782 nan 8.380 nan 0.000 0.426 118 D N -1.555 118.900 120.400 0.092 0.000 2.540 118 D HA 0.024 4.664 4.640 0.000 0.000 0.229 118 D C 0.195 176.620 176.300 0.208 0.000 1.250 118 D CA -0.368 53.712 54.000 0.134 0.000 0.817 118 D CB -0.402 40.480 40.800 0.135 0.000 1.060 118 D HN 0.598 nan 8.370 nan 0.000 0.508 119 H N -2.524 116.596 119.070 0.083 0.000 2.987 119 H HA 0.303 4.859 4.556 0.000 0.000 0.316 119 H C -1.688 173.819 175.328 0.297 0.000 1.380 119 H CA -0.820 55.279 56.048 0.085 0.000 1.160 119 H CB 0.121 29.910 29.762 0.045 0.000 1.865 119 H HN -0.068 nan 8.280 nan 0.000 0.521 120 Y N 0.199 120.513 120.300 0.023 0.000 2.528 120 Y HA 0.565 5.115 4.550 0.000 0.000 0.335 120 Y C -0.183 175.755 175.900 0.063 0.000 1.093 120 Y CA -1.326 56.756 58.100 -0.029 0.000 1.134 120 Y CB 2.822 41.283 38.460 0.002 0.000 1.253 120 Y HN 0.273 nan 8.280 nan 0.000 0.478 121 V N 3.098 123.118 119.914 0.176 0.000 2.524 121 V HA 0.176 4.296 4.120 0.000 0.000 0.297 121 V C -0.571 175.570 176.094 0.078 0.000 1.035 121 V CA -0.901 61.483 62.300 0.140 0.000 0.867 121 V CB 1.494 33.389 31.823 0.119 0.000 1.004 121 V HN 0.481 nan 8.190 nan 0.000 0.426 122 V N 5.645 125.609 119.914 0.084 0.000 2.555 122 V HA 0.384 4.504 4.120 0.000 0.000 0.286 122 V C 0.386 176.505 176.094 0.041 0.000 1.044 122 V CA -0.376 61.957 62.300 0.055 0.000 1.026 122 V CB 1.107 32.968 31.823 0.063 0.000 0.981 122 V HN 0.704 nan 8.190 nan 0.000 0.480 123 K N 4.645 125.060 120.400 0.025 0.000 2.185 123 K HA 0.562 4.882 4.320 0.000 0.000 0.240 123 K C -2.590 174.025 176.600 0.025 0.000 0.983 123 K CA -2.291 54.009 56.287 0.022 0.000 0.873 123 K CB 1.243 33.748 32.500 0.009 0.000 1.118 123 K HN 0.296 nan 8.250 nan 0.000 0.441 124 P HA 0.196 nan 4.420 nan 0.000 0.271 124 P C -2.380 174.936 177.300 0.027 0.000 1.218 124 P CA -0.912 62.205 63.100 0.029 0.000 0.780 124 P CB -0.064 31.652 31.700 0.028 0.000 0.901 125 P HA 0.291 nan 4.420 nan 0.000 0.274 125 P C -0.727 176.592 177.300 0.031 0.000 1.256 125 P CA -0.235 62.885 63.100 0.033 0.000 0.795 125 P CB 0.617 32.341 31.700 0.040 0.000 1.038 126 R N 0.135 120.656 120.500 0.036 0.000 2.629 126 R HA 0.656 4.996 4.340 0.000 0.000 0.266 126 R C -1.830 174.504 176.300 0.057 0.000 1.051 126 R CA -1.069 55.056 56.100 0.040 0.000 0.895 126 R CB 0.505 30.814 30.300 0.016 0.000 1.246 126 R HN 0.243 nan 8.270 nan 0.000 0.459 127 L N 1.394 122.669 121.223 0.088 0.000 2.292 127 L HA 0.416 4.756 4.340 0.000 0.000 0.284 127 L C -0.728 176.182 176.870 0.065 0.000 1.065 127 L CA 0.251 55.163 54.840 0.119 0.000 0.806 127 L CB 1.303 43.469 42.059 0.179 0.000 1.175 127 L HN 0.694 nan 8.230 nan 0.000 0.431 128 E N 4.007 124.223 120.200 0.026 0.000 2.210 128 E HA 0.467 4.817 4.350 0.000 0.000 0.266 128 E C -1.348 175.074 176.600 -0.298 0.000 0.883 128 E CA -0.862 55.408 56.400 -0.217 0.000 0.761 128 E CB 2.327 31.858 29.700 -0.282 0.000 1.156 128 E HN 0.379 nan 8.360 nan 0.000 0.412 129 V N 3.795 123.471 119.914 -0.395 0.000 2.427 129 V HA 0.446 4.566 4.120 0.000 0.000 0.286 129 V C -0.672 175.085 176.094 -0.562 0.000 1.034 129 V CA -0.571 61.580 62.300 -0.249 0.000 0.893 129 V CB 0.351 32.184 31.823 0.015 0.000 0.982 129 V HN 0.512 nan 8.190 nan 0.000 0.452 130 F N 1.585 121.495 119.950 -0.066 0.000 2.532 130 F HA 0.548 5.075 4.527 0.000 0.000 0.321 130 F C 0.483 176.241 175.800 -0.071 0.000 1.089 130 F CA -0.581 57.418 58.000 -0.002 0.000 0.926 130 F CB 2.143 41.238 39.000 0.158 0.000 1.168 130 F HN 0.409 nan 8.300 nan 0.000 0.459 131 S N 0.377 116.179 115.700 0.170 0.000 2.475 131 S HA 0.198 4.668 4.470 0.000 0.000 0.281 131 S C 1.116 175.776 174.600 0.100 0.000 1.198 131 S CA -0.187 58.047 58.200 0.058 0.000 1.063 131 S CB 0.739 63.974 63.200 0.057 0.000 0.972 131 S HN 0.834 nan 8.310 nan 0.000 0.486 132 T N 2.774 117.254 114.554 -0.124 0.000 3.007 132 T HA 0.003 4.353 4.350 0.000 0.000 0.270 132 T C 1.689 176.442 174.700 0.087 0.000 1.107 132 T CA 0.848 62.798 62.100 -0.250 0.000 1.118 132 T CB -0.334 68.328 68.868 -0.343 0.000 0.889 132 T HN 0.648 nan 8.240 nan 0.000 0.506 133 A N 1.734 124.604 122.820 0.083 0.000 2.119 133 A HA 0.051 4.371 4.320 0.000 0.000 0.216 133 A C 1.833 179.497 177.584 0.134 0.000 1.152 133 A CA 0.891 52.986 52.037 0.096 0.000 0.708 133 A CB -0.439 18.592 19.000 0.052 0.000 0.805 133 A HN 0.400 nan 8.150 nan 0.000 0.460 134 D N -0.151 120.362 120.400 0.188 0.000 2.378 134 D HA 0.264 4.904 4.640 0.000 0.000 0.227 134 D C 1.513 177.886 176.300 0.121 0.000 1.012 134 D CA 1.128 55.218 54.000 0.150 0.000 0.905 134 D CB -0.198 40.693 40.800 0.152 0.000 0.895 134 D HN 0.554 nan 8.370 nan 0.000 0.532 135 G N 0.868 109.784 108.800 0.194 0.000 2.547 135 G HA2 -0.309 3.651 3.960 0.000 0.000 0.271 135 G HA3 -0.309 3.651 3.960 0.000 0.000 0.271 135 G C 0.462 175.331 174.900 -0.051 0.000 1.209 135 G CA -0.073 45.094 45.100 0.113 0.000 0.959 135 G HN 0.216 nan 8.290 nan 0.000 0.563 136 L N 1.663 122.860 121.223 -0.043 0.000 2.627 136 L HA 0.239 4.579 4.340 0.000 0.000 0.233 136 L C 1.569 178.385 176.870 -0.089 0.000 1.144 136 L CA 1.435 56.237 54.840 -0.062 0.000 0.892 136 L CB -0.899 41.163 42.059 0.004 0.000 1.039 136 L HN 0.626 nan 8.230 nan 0.000 0.442 137 E N -0.375 119.745 120.200 -0.133 0.000 3.191 137 E HA 0.271 4.621 4.350 0.000 0.000 0.192 137 E C 0.336 176.845 176.600 -0.151 0.000 0.972 137 E CA -0.148 56.175 56.400 -0.129 0.000 1.266 137 E CB 0.850 30.517 29.700 -0.054 0.000 1.076 137 E HN 0.146 nan 8.360 nan 0.000 0.462 138 A N 1.537 124.208 122.820 -0.248 0.000 2.540 138 A HA 0.176 4.496 4.320 0.000 0.000 0.239 138 A C 0.233 177.828 177.584 0.018 0.000 1.061 138 A CA 0.650 52.627 52.037 -0.101 0.000 0.758 138 A CB 0.321 19.230 19.000 -0.151 0.000 0.991 138 A HN 0.069 nan 8.150 nan 0.000 0.502 139 K N 1.969 122.471 120.400 0.169 0.000 2.443 139 K HA 0.497 4.817 4.320 0.000 0.000 0.251 139 K C -2.928 173.728 176.600 0.094 0.000 0.972 139 K CA -2.064 54.332 56.287 0.181 0.000 0.833 139 K CB 1.755 34.280 32.500 0.042 0.000 1.317 139 K HN 0.325 nan 8.250 nan 0.000 0.441 140 P HA -0.106 nan 4.420 nan 0.000 0.261 140 P C 0.386 177.536 177.300 -0.250 0.000 1.183 140 P CA 0.072 62.917 63.100 -0.426 0.000 0.761 140 P CB 0.389 31.888 31.700 -0.336 0.000 0.785 141 V N 1.449 121.205 119.914 -0.262 0.000 3.660 141 V HA 0.359 4.479 4.120 0.000 0.000 0.276 141 V C 0.691 176.674 176.094 -0.186 0.000 1.317 141 V CA 0.492 62.698 62.300 -0.157 0.000 1.097 141 V CB -0.448 31.322 31.823 -0.089 0.000 0.863 141 V HN 0.403 nan 8.190 nan 0.000 0.438 142 R N -0.165 120.170 120.500 -0.275 0.000 2.644 142 R HA 0.529 4.869 4.340 0.000 0.000 0.257 142 R C -1.422 174.569 176.300 -0.514 0.000 1.082 142 R CA 0.490 56.362 56.100 -0.380 0.000 0.927 142 R CB 2.018 32.147 30.300 -0.285 0.000 1.258 142 R HN 0.414 nan 8.270 nan 0.000 0.459 143 T N 1.916 116.049 114.554 -0.701 0.000 2.952 143 T HA 0.714 5.064 4.350 0.000 0.000 0.305 143 T C -1.441 172.835 174.700 -0.708 0.000 1.064 143 T CA -0.462 61.302 62.100 -0.561 0.000 1.008 143 T CB 0.862 69.561 68.868 -0.282 0.000 1.078 143 T HN 0.283 nan 8.240 nan 0.000 0.459 144 F N 3.048 122.973 119.950 -0.042 0.000 2.620 144 F HA 0.710 5.237 4.527 0.000 0.000 0.320 144 F C -2.235 173.553 175.800 -0.020 0.000 1.069 144 F CA -2.434 55.550 58.000 -0.026 0.000 0.953 144 F CB 1.991 40.977 39.000 -0.022 0.000 1.322 144 F HN 0.360 nan 8.300 nan 0.000 0.479 145 P HA 0.268 nan 4.420 nan 0.000 0.279 145 P C -1.035 176.316 177.300 0.085 0.000 1.239 145 P CA -0.108 63.058 63.100 0.111 0.000 0.789 145 P CB 1.207 32.965 31.700 0.098 0.000 0.933 146 M N 3.007 122.622 119.600 0.025 0.000 2.591 146 M HA 0.446 4.926 4.480 0.000 0.000 0.306 146 M C -2.440 173.823 176.300 -0.061 0.000 1.190 146 M CA -2.622 52.636 55.300 -0.071 0.000 0.889 146 M CB 2.009 34.577 32.600 -0.054 0.000 1.728 146 M HN 0.198 nan 8.290 nan 0.000 0.458 147 P HA 0.334 nan 4.420 nan 0.000 0.276 147 P C -0.506 176.808 177.300 0.022 0.000 1.252 147 P CA -0.415 62.658 63.100 -0.045 0.000 0.802 147 P CB 0.908 32.546 31.700 -0.103 0.000 1.035 148 R N 0.109 120.647 120.500 0.063 0.000 2.726 148 R HA 0.093 4.433 4.340 0.000 0.000 0.272 148 R C 0.570 176.946 176.300 0.126 0.000 1.097 148 R CA -0.165 55.986 56.100 0.085 0.000 1.198 148 R CB -0.128 30.220 30.300 0.080 0.000 1.114 148 R HN 0.537 nan 8.270 nan 0.000 0.550 149 Q N -1.482 118.402 119.800 0.139 0.000 2.494 149 Q HA -0.157 4.183 4.340 0.000 0.000 0.272 149 Q C -0.916 175.257 176.000 0.288 0.000 1.145 149 Q CA 0.175 56.093 55.803 0.191 0.000 0.943 149 Q CB -1.449 27.390 28.738 0.168 0.000 1.338 149 Q HN 0.261 nan 8.270 nan 0.000 0.492 150 V N 0.975 121.035 119.914 0.243 0.000 2.465 150 V HA 0.400 4.520 4.120 0.000 0.000 0.279 150 V C 0.263 176.557 176.094 0.334 0.000 1.045 150 V CA 0.206 62.645 62.300 0.231 0.000 0.938 150 V CB 0.439 32.334 31.823 0.121 0.000 0.986 150 V HN 0.396 nan 8.190 nan 0.000 0.467 151 Y N 3.189 123.604 120.300 0.190 0.000 2.443 151 Y HA 0.611 5.161 4.550 0.000 0.000 0.140 151 Y C 0.269 176.322 175.900 0.255 0.000 1.476 151 Y CA -1.240 57.013 58.100 0.254 0.000 1.595 151 Y CB -0.097 38.552 38.460 0.314 0.000 1.111 151 Y HN 0.241 nan 8.280 nan 0.000 0.340 152 L N 3.162 124.496 121.223 0.185 0.000 2.543 152 L HA 0.065 4.405 4.340 0.000 0.000 0.285 152 L C -0.421 176.427 176.870 -0.035 0.000 1.236 152 L CA 1.074 56.000 54.840 0.143 0.000 0.871 152 L CB -0.060 42.224 42.059 0.374 0.000 1.121 152 L HN 0.561 nan 8.230 nan 0.000 0.501 153 M N 3.998 123.474 119.600 -0.206 0.000 2.433 153 M HA 0.538 5.018 4.480 0.000 0.000 0.290 153 M C -1.021 174.971 176.300 -0.513 0.000 1.173 153 M CA -0.790 54.340 55.300 -0.283 0.000 0.905 153 M CB 2.746 35.276 32.600 -0.116 0.000 1.692 153 M HN 0.432 nan 8.290 nan 0.000 0.462 154 R N 1.201 121.399 120.500 -0.503 0.000 2.564 154 R HA 0.679 5.019 4.340 0.000 0.000 0.284 154 R C -1.296 174.912 176.300 -0.153 0.000 1.031 154 R CA -0.755 55.092 56.100 -0.422 0.000 0.904 154 R CB 2.128 32.039 30.300 -0.648 0.000 1.199 154 R HN 0.885 nan 8.270 nan 0.000 0.443 155 A N 2.105 124.868 122.820 -0.095 0.000 2.309 155 A HA 0.640 4.960 4.320 0.000 0.000 0.290 155 A C 0.371 177.959 177.584 0.006 0.000 1.206 155 A CA -0.251 51.766 52.037 -0.033 0.000 0.850 155 A CB 0.449 19.471 19.000 0.037 0.000 1.118 155 A HN 0.799 nan 8.150 nan 0.000 0.523 156 A N 2.246 125.103 122.820 0.062 0.000 2.327 156 A HA 0.379 4.699 4.320 0.000 0.000 0.255 156 A C 0.885 178.504 177.584 0.057 0.000 1.099 156 A CA -0.048 52.042 52.037 0.089 0.000 0.801 156 A CB 0.064 19.215 19.000 0.252 0.000 1.062 156 A HN 0.804 nan 8.150 nan 0.000 0.496 157 D N 0.254 120.698 120.400 0.074 0.000 2.149 157 D HA -0.144 4.496 4.640 0.000 0.000 0.198 157 D C 0.925 177.263 176.300 0.063 0.000 0.990 157 D CA 1.872 55.931 54.000 0.098 0.000 0.839 157 D CB -0.100 40.779 40.800 0.132 0.000 0.948 157 D HN 0.720 nan 8.370 nan 0.000 0.460 158 D N -1.009 119.421 120.400 0.050 0.000 2.352 158 D HA 0.116 4.756 4.640 0.000 0.000 0.236 158 D C 1.434 177.734 176.300 -0.001 0.000 1.148 158 D CA 0.616 54.632 54.000 0.025 0.000 0.844 158 D CB -0.253 40.560 40.800 0.023 0.000 0.933 158 D HN 0.232 nan 8.370 nan 0.000 0.507 159 G N -0.302 108.499 108.800 0.002 0.000 2.212 159 G HA2 -0.310 3.650 3.960 0.000 0.000 0.266 159 G HA3 -0.310 3.650 3.960 0.000 0.000 0.266 159 G C 0.497 175.336 174.900 -0.102 0.000 0.978 159 G CA 0.372 45.458 45.100 -0.023 0.000 0.632 159 G HN 0.470 nan 8.290 nan 0.000 0.537 160 S N -0.245 115.381 115.700 -0.124 0.000 2.572 160 S HA 0.521 4.991 4.470 0.000 0.000 0.279 160 S C -0.012 174.397 174.600 -0.318 0.000 1.341 160 S CA -0.042 58.008 58.200 -0.250 0.000 1.043 160 S CB 1.571 64.594 63.200 -0.296 0.000 0.887 160 S HN 0.728 nan 8.310 nan 0.000 0.516 161 L N 3.685 124.654 121.223 -0.424 0.000 2.298 161 L HA 0.440 4.780 4.340 0.000 0.000 0.284 161 L C -1.575 175.053 176.870 -0.405 0.000 1.013 161 L CA -0.311 54.304 54.840 -0.375 0.000 0.824 161 L CB 0.395 42.197 42.059 -0.427 0.000 1.221 161 L HN 0.578 nan 8.230 nan 0.000 0.418 162 Y N 4.331 124.577 120.300 -0.090 0.000 2.404 162 Y HA 0.450 5.000 4.550 0.000 0.000 0.344 162 Y C 0.029 175.933 175.900 0.006 0.000 0.995 162 Y CA -0.311 57.787 58.100 -0.003 0.000 1.201 162 Y CB 1.182 39.699 38.460 0.094 0.000 1.151 162 Y HN 0.254 nan 8.280 nan 0.000 0.517 163 V N 4.033 124.019 119.914 0.120 0.000 2.384 163 V HA 0.573 4.693 4.120 0.000 0.000 0.287 163 V C -0.023 176.081 176.094 0.016 0.000 1.020 163 V CA -1.103 61.239 62.300 0.070 0.000 0.850 163 V CB 1.290 33.145 31.823 0.054 0.000 0.987 163 V HN 0.850 nan 8.190 nan 0.000 0.436 164 A N 4.085 126.849 122.820 -0.092 0.000 2.302 164 A HA 0.830 5.150 4.320 0.000 0.000 0.295 164 A C 0.598 177.918 177.584 -0.440 0.000 1.235 164 A CA 0.515 52.310 52.037 -0.402 0.000 0.876 164 A CB 0.328 18.884 19.000 -0.740 0.000 1.133 164 A HN 1.113 nan 8.150 nan 0.000 0.533 165 G N 1.619 110.283 108.800 -0.227 0.000 3.003 165 G HA2 0.548 4.508 3.960 0.000 0.000 0.243 165 G HA3 0.548 4.508 3.960 0.000 0.000 0.243 165 G C -2.220 172.715 174.900 0.058 0.000 1.176 165 G CA -0.513 44.625 45.100 0.064 0.000 0.812 165 G HN 0.253 nan 8.290 nan 0.000 0.584 166 P HA 0.048 nan 4.420 nan 0.000 0.216 166 P C -0.232 177.031 177.300 -0.061 0.000 1.150 166 P CA 1.262 64.408 63.100 0.076 0.000 0.843 166 P CB 0.213 31.994 31.700 0.136 0.000 0.787 167 D N -2.055 118.174 120.400 -0.286 0.000 2.523 167 D HA 0.263 4.903 4.640 0.000 0.000 0.236 167 D C -0.228 175.559 176.300 -0.856 0.000 1.094 167 D CA -0.580 53.135 54.000 -0.475 0.000 0.942 167 D CB 1.382 41.946 40.800 -0.394 0.000 1.447 167 D HN -0.259 nan 8.370 nan 0.000 0.479 168 I N 1.669 121.876 120.570 -0.604 0.000 2.371 168 I HA 0.202 4.372 4.170 0.000 0.000 0.290 168 I C -0.144 175.703 176.117 -0.449 0.000 1.028 168 I CA -0.218 60.795 61.300 -0.478 0.000 1.345 168 I CB -0.540 37.289 38.000 -0.286 0.000 1.407 168 I HN 0.212 nan 8.210 nan 0.000 0.501 169 Y N 4.436 124.733 120.300 -0.006 0.000 2.528 169 Y HA 0.478 5.028 4.550 0.000 0.000 0.335 169 Y C 0.445 176.317 175.900 -0.047 0.000 1.093 169 Y CA -0.947 57.150 58.100 -0.006 0.000 1.134 169 Y CB 1.778 40.187 38.460 -0.085 0.000 1.253 169 Y HN 0.392 nan 8.280 nan 0.000 0.478 170 K N 3.359 123.804 120.400 0.076 0.000 2.394 170 K HA 0.498 4.818 4.320 0.000 0.000 0.260 170 K C -1.452 175.049 176.600 -0.164 0.000 0.967 170 K CA -0.524 55.603 56.287 -0.266 0.000 0.855 170 K CB 0.928 33.297 32.500 -0.217 0.000 1.101 170 K HN 0.832 nan 8.250 nan 0.000 0.433 171 M N 3.797 123.238 119.600 -0.266 0.000 2.383 171 M HA 0.243 4.723 4.480 0.000 0.000 0.325 171 M C -1.208 174.919 176.300 -0.288 0.000 1.092 171 M CA -0.663 54.510 55.300 -0.211 0.000 0.961 171 M CB 1.648 34.113 32.600 -0.225 0.000 1.672 171 M HN 0.563 nan 8.290 nan 0.000 0.438 172 D N 3.798 124.039 120.400 -0.265 0.000 2.316 172 D HA 0.163 4.803 4.640 0.000 0.000 0.245 172 D C 0.994 177.065 176.300 -0.381 0.000 1.171 172 D CA -0.203 53.634 54.000 -0.272 0.000 0.856 172 D CB 1.407 42.076 40.800 -0.218 0.000 1.090 172 D HN 0.566 nan 8.370 nan 0.000 0.476 173 V N 2.197 121.906 119.914 -0.342 0.000 3.510 173 V HA 0.001 4.121 4.120 0.000 0.000 0.270 173 V C 1.446 177.469 176.094 -0.118 0.000 1.201 173 V CA 0.853 62.959 62.300 -0.323 0.000 1.166 173 V CB -0.343 31.263 31.823 -0.361 0.000 0.825 173 V HN 0.169 nan 8.190 nan 0.000 0.484 174 K N 1.798 122.128 120.400 -0.118 0.000 2.214 174 K HA 0.130 4.450 4.320 0.000 0.000 0.201 174 K C 2.273 178.907 176.600 0.056 0.000 1.049 174 K CA 1.636 57.951 56.287 0.047 0.000 0.978 174 K CB -0.546 31.961 32.500 0.012 0.000 0.842 174 K HN 0.696 nan 8.250 nan 0.000 0.474 175 T N -3.793 110.666 114.554 -0.158 0.000 3.037 175 T HA 0.215 4.565 4.350 0.000 0.000 0.252 175 T C 1.526 175.980 174.700 -0.410 0.000 1.073 175 T CA 0.602 62.623 62.100 -0.131 0.000 1.091 175 T CB 0.323 69.123 68.868 -0.114 0.000 0.935 175 T HN 0.251 nan 8.240 nan 0.000 0.488 176 G N 1.707 109.940 108.800 -0.946 0.000 2.184 176 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 176 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 176 G C -0.002 174.669 174.900 -0.382 0.000 0.975 176 G CA 0.473 44.873 45.100 -1.166 0.000 0.642 176 G HN 0.878 nan 8.290 nan 0.000 0.536 177 K N 0.303 120.538 120.400 -0.276 0.000 2.270 177 K HA 0.564 4.884 4.320 0.000 0.000 0.276 177 K C 0.149 176.665 176.600 -0.140 0.000 1.023 177 K CA -0.575 55.585 56.287 -0.212 0.000 0.955 177 K CB 0.296 32.676 32.500 -0.198 0.000 0.975 177 K HN 0.588 nan 8.250 nan 0.000 0.471 178 Y N -1.112 119.067 120.300 -0.203 0.000 2.615 178 Y HA 0.569 5.119 4.550 0.000 0.000 0.341 178 Y C -0.821 175.011 175.900 -0.113 0.000 1.089 178 Y CA -1.065 56.927 58.100 -0.181 0.000 1.049 178 Y CB 1.444 39.766 38.460 -0.229 0.000 1.296 178 Y HN 0.626 nan 8.280 nan 0.000 0.470 179 T N -1.541 113.082 114.554 0.115 0.000 2.865 179 T HA 0.638 4.988 4.350 0.000 0.000 0.294 179 T C -1.305 173.557 174.700 0.270 0.000 1.119 179 T CA -1.012 61.144 62.100 0.095 0.000 1.007 179 T CB 1.333 70.210 68.868 0.015 0.000 1.225 179 T HN 0.671 nan 8.240 nan 0.000 0.515 180 V N 2.190 122.237 119.914 0.221 0.000 2.427 180 V HA 0.488 4.608 4.120 0.000 0.000 0.268 180 V C 1.437 177.566 176.094 0.058 0.000 1.046 180 V CA 0.233 62.640 62.300 0.178 0.000 0.970 180 V CB 0.145 32.027 31.823 0.098 0.000 1.001 180 V HN 1.191 nan 8.190 nan 0.000 0.476 181 A N 5.328 128.173 122.820 0.042 0.000 1.984 181 A HA 0.355 4.675 4.320 0.000 0.000 0.214 181 A C 0.674 178.209 177.584 -0.082 0.000 1.173 181 A CA 0.649 52.712 52.037 0.043 0.000 0.673 181 A CB 0.172 19.301 19.000 0.215 0.000 0.830 181 A HN 0.655 nan 8.150 nan 0.000 0.453 182 L N 0.727 121.844 121.223 -0.176 0.000 2.676 182 L HA 0.324 4.664 4.340 0.000 0.000 0.262 182 L C -2.971 173.679 176.870 -0.366 0.000 0.965 182 L CA -2.135 52.517 54.840 -0.314 0.000 0.920 182 L CB 2.740 44.583 42.059 -0.359 0.000 1.260 182 L HN -0.046 nan 8.230 nan 0.000 0.422 183 P HA 0.165 nan 4.420 nan 0.000 0.276 183 P C -0.350 176.755 177.300 -0.326 0.000 1.243 183 P CA -0.163 62.770 63.100 -0.279 0.000 0.768 183 P CB 1.756 33.356 31.700 -0.167 0.000 0.856 184 L N 3.270 124.390 121.223 -0.172 0.000 2.783 184 L HA 0.254 4.594 4.340 0.000 0.000 0.174 184 L C 2.802 179.716 176.870 0.073 0.000 1.235 184 L CA 0.033 54.830 54.840 -0.072 0.000 0.862 184 L CB -0.590 41.388 42.059 -0.135 0.000 1.249 184 L HN 0.251 nan 8.230 nan 0.000 0.518 185 R N 0.629 121.148 120.500 0.032 0.000 2.096 185 R HA -0.081 4.259 4.340 0.000 0.000 0.235 185 R C 0.971 177.323 176.300 0.087 0.000 1.127 185 R CA 1.397 57.535 56.100 0.064 0.000 0.968 185 R CB 0.012 30.347 30.300 0.058 0.000 0.861 185 R HN 0.392 nan 8.270 nan 0.000 0.440 186 N N -0.206 118.544 118.700 0.082 0.000 2.327 186 N HA -0.071 4.669 4.740 0.000 0.000 0.231 186 N C -0.976 174.626 175.510 0.153 0.000 1.130 186 N CA 0.009 53.117 53.050 0.097 0.000 0.845 186 N CB 0.216 38.748 38.487 0.075 0.000 1.073 186 N HN 0.218 nan 8.380 nan 0.000 0.496 187 W N 2.778 124.040 121.300 -0.063 0.000 2.430 187 W HA 0.223 4.883 4.660 0.000 0.000 0.380 187 W C -0.003 176.484 176.519 -0.054 0.000 1.045 187 W CA -1.193 56.101 57.345 -0.085 0.000 1.547 187 W CB -0.787 28.586 29.460 -0.145 0.000 1.554 187 W HN -0.058 nan 8.180 nan 0.000 0.378 188 N N 5.216 124.032 118.700 0.193 0.000 3.178 188 N HA -0.011 4.729 4.740 0.000 0.000 0.300 188 N C -0.081 175.418 175.510 -0.018 0.000 1.242 188 N CA 0.073 53.162 53.050 0.064 0.000 1.192 188 N CB 0.067 38.599 38.487 0.075 0.000 1.463 188 N HN 0.268 nan 8.380 nan 0.000 0.539 189 R N 1.809 122.171 120.500 -0.231 0.000 2.220 189 R HA 0.083 4.423 4.340 0.000 0.000 0.340 189 R C -0.097 176.122 176.300 -0.136 0.000 1.076 189 R CA -0.551 55.335 56.100 -0.357 0.000 0.920 189 R CB 0.468 30.149 30.300 -1.032 0.000 1.062 189 R HN -0.052 nan 8.270 nan 0.000 0.469 190 K N 2.391 122.782 120.400 -0.016 0.000 2.382 190 K HA 0.128 4.448 4.320 0.000 0.000 0.275 190 K C 0.812 177.492 176.600 0.134 0.000 1.009 190 K CA 1.497 57.827 56.287 0.071 0.000 0.970 190 K CB 0.742 33.280 32.500 0.064 0.000 0.934 190 K HN 0.749 nan 8.250 nan 0.000 0.479 191 G N 1.680 110.575 108.800 0.158 0.000 2.199 191 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 191 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 191 G C -0.528 174.136 174.900 -0.392 0.000 0.982 191 G CA 0.388 45.522 45.100 0.056 0.000 0.632 191 G HN 0.481 nan 8.290 nan 0.000 0.529 192 Y N 0.670 120.672 120.300 -0.498 0.000 2.605 192 Y HA 0.675 5.225 4.550 0.000 0.000 0.343 192 Y C 0.800 176.156 175.900 -0.907 0.000 1.036 192 Y CA -0.374 57.208 58.100 -0.864 0.000 1.065 192 Y CB 1.812 39.909 38.460 -0.605 0.000 1.288 192 Y HN 0.391 nan 8.280 nan 0.000 0.481 193 S N 0.766 116.045 115.700 -0.701 0.000 2.694 193 S HA 0.851 5.321 4.470 0.000 0.000 0.278 193 S C -0.135 174.385 174.600 -0.134 0.000 1.152 193 S CA -0.600 57.465 58.200 -0.226 0.000 1.010 193 S CB 0.904 64.052 63.200 -0.086 0.000 1.104 193 S HN 0.863 nan 8.310 nan 0.000 0.547 194 A N 1.788 124.594 122.820 -0.024 0.000 2.371 194 A HA 0.635 4.955 4.320 0.000 0.000 0.257 194 A C -2.068 175.513 177.584 -0.004 0.000 1.089 194 A CA -1.662 50.370 52.037 -0.008 0.000 0.794 194 A CB -0.650 18.376 19.000 0.043 0.000 1.029 194 A HN 0.750 nan 8.150 nan 0.000 0.488 195 P HA 0.244 nan 4.420 nan 0.000 0.274 195 P C -1.101 176.232 177.300 0.055 0.000 1.246 195 P CA -0.059 63.069 63.100 0.048 0.000 0.795 195 P CB 0.786 32.468 31.700 -0.030 0.000 1.006 196 D N 0.086 120.538 120.400 0.086 0.000 2.391 196 D HA 0.413 5.053 4.640 0.000 0.000 0.245 196 D C -1.331 175.028 176.300 0.098 0.000 1.069 196 D CA -0.611 53.426 54.000 0.062 0.000 0.831 196 D CB 0.957 41.776 40.800 0.032 0.000 1.204 196 D HN -0.042 nan 8.370 nan 0.000 0.503 197 V N 4.690 124.642 119.914 0.063 0.000 2.531 197 V HA 0.438 4.558 4.120 0.000 0.000 0.301 197 V C -0.924 175.130 176.094 -0.067 0.000 1.034 197 V CA -0.864 61.484 62.300 0.079 0.000 0.865 197 V CB 1.762 33.659 31.823 0.124 0.000 0.995 197 V HN 0.584 nan 8.190 nan 0.000 0.424 198 L N 6.088 127.268 121.223 -0.071 0.000 2.471 198 L HA 0.624 4.964 4.340 0.000 0.000 0.263 198 L C -2.268 174.408 176.870 -0.322 0.000 0.985 198 L CA -0.260 54.358 54.840 -0.370 0.000 0.868 198 L CB 1.284 43.161 42.059 -0.304 0.000 1.203 198 L HN 0.808 nan 8.230 nan 0.000 0.429 199 Y N 4.926 124.767 120.300 -0.765 0.000 2.362 199 Y HA 0.397 4.947 4.550 0.000 0.000 0.326 199 Y C -0.628 174.848 175.900 -0.705 0.000 1.083 199 Y CA -0.456 57.385 58.100 -0.431 0.000 1.073 199 Y CB 1.698 40.219 38.460 0.101 0.000 1.211 199 Y HN 0.456 nan 8.280 nan 0.000 0.433 200 F N 2.845 122.177 119.950 -1.030 0.000 2.764 200 F HA 0.322 4.849 4.527 0.000 0.000 0.310 200 F C -0.805 174.300 175.800 -1.157 0.000 1.124 200 F CA -0.949 56.225 58.000 -1.376 0.000 1.252 200 F CB 0.366 37.984 39.000 -2.304 0.000 1.010 200 F HN 0.357 nan 8.300 nan 0.000 0.518 201 W N 4.203 125.402 121.300 -0.167 0.000 2.443 201 W HA 0.330 4.990 4.660 0.000 0.000 0.303 201 W C -2.580 173.847 176.519 -0.154 0.000 0.991 201 W CA -1.927 55.294 57.345 -0.208 0.000 1.522 201 W CB 1.076 30.271 29.460 -0.440 0.000 1.315 201 W HN -0.137 nan 8.180 nan 0.000 0.419 202 P HA 0.003 nan 4.420 nan 0.000 0.247 202 P C 0.119 177.508 177.300 0.148 0.000 1.756 202 P CA 0.253 63.434 63.100 0.136 0.000 1.117 202 P CB -0.135 31.567 31.700 0.002 0.000 1.869 203 H N 2.009 121.299 119.070 0.367 0.000 2.964 203 H HA 0.078 4.634 4.556 0.000 0.000 0.328 203 H C 0.608 176.073 175.328 0.230 0.000 1.030 203 H CA 0.568 56.801 56.048 0.308 0.000 1.445 203 H CB 0.776 30.739 29.762 0.334 0.000 1.449 203 H HN 0.443 nan 8.280 nan 0.000 0.581 204 Q N 2.497 122.495 119.800 0.329 0.000 2.834 204 Q HA 0.170 4.510 4.340 0.000 0.000 0.271 204 Q C 0.026 176.183 176.000 0.262 0.000 1.196 204 Q CA -0.523 55.431 55.803 0.252 0.000 1.063 204 Q CB 0.590 29.455 28.738 0.211 0.000 1.265 204 Q HN 0.612 nan 8.270 nan 0.000 0.526 205 S N -0.462 115.396 115.700 0.264 0.000 2.617 205 S HA 0.299 4.769 4.470 0.000 0.000 0.269 205 S C -1.795 172.910 174.600 0.175 0.000 1.292 205 S CA -1.169 57.161 58.200 0.217 0.000 1.010 205 S CB 1.039 64.357 63.200 0.196 0.000 0.944 205 S HN 0.164 nan 8.310 nan 0.000 0.536 206 P HA -0.073 nan 4.420 nan 0.000 0.220 206 P C 1.023 178.368 177.300 0.074 0.000 1.144 206 P CA 1.048 64.195 63.100 0.079 0.000 0.800 206 P CB 0.037 31.754 31.700 0.029 0.000 0.772 207 R N -2.424 118.126 120.500 0.083 0.000 2.307 207 R HA -0.003 4.337 4.340 0.000 0.000 0.199 207 R C 0.341 176.745 176.300 0.173 0.000 1.000 207 R CA 0.134 56.285 56.100 0.085 0.000 1.023 207 R CB -0.899 29.433 30.300 0.053 0.000 0.908 207 R HN 0.376 nan 8.270 nan 0.000 0.473 208 H N 1.213 120.320 119.070 0.061 0.000 2.677 208 H HA -0.169 4.387 4.556 0.000 0.000 0.321 208 H C -0.888 174.477 175.328 0.061 0.000 1.171 208 H CA 0.761 56.846 56.048 0.063 0.000 1.139 208 H CB -0.835 28.954 29.762 0.044 0.000 1.515 208 H HN 0.561 nan 8.280 nan 0.000 0.423 209 E N 0.488 120.730 120.200 0.071 0.000 2.367 209 E HA 0.355 4.705 4.350 0.000 0.000 0.273 209 E C -1.224 175.452 176.600 0.128 0.000 0.903 209 E CA -1.131 55.286 56.400 0.029 0.000 0.764 209 E CB 1.434 31.156 29.700 0.036 0.000 1.252 209 E HN 0.075 nan 8.360 nan 0.000 0.446 210 F N 2.976 122.857 119.950 -0.116 0.000 2.350 210 F HA 0.389 4.916 4.527 0.000 0.000 0.365 210 F C -0.786 174.931 175.800 -0.138 0.000 1.122 210 F CA -1.259 56.684 58.000 -0.095 0.000 1.139 210 F CB 0.507 39.420 39.000 -0.145 0.000 1.220 210 F HN 0.551 nan 8.300 nan 0.000 0.499 211 S N 6.999 122.719 115.700 0.034 0.000 2.536 211 S HA 0.919 5.389 4.470 0.000 0.000 0.298 211 S C -0.736 173.612 174.600 -0.419 0.000 1.083 211 S CA -0.865 57.138 58.200 -0.328 0.000 0.995 211 S CB 2.283 65.334 63.200 -0.248 0.000 1.058 211 S HN 0.621 nan 8.310 nan 0.000 0.488 212 M N 2.101 121.291 119.600 -0.683 0.000 2.470 212 M HA 0.416 4.896 4.480 0.000 0.000 0.285 212 M C -1.443 174.585 176.300 -0.453 0.000 1.213 212 M CA -0.536 54.192 55.300 -0.955 0.000 0.901 212 M CB 2.169 34.298 32.600 -0.785 0.000 1.718 212 M HN 0.569 nan 8.290 nan 0.000 0.469 213 L N 1.749 122.840 121.223 -0.220 0.000 2.399 213 L HA 0.670 5.010 4.340 0.000 0.000 0.265 213 L C -1.040 176.030 176.870 0.334 0.000 1.089 213 L CA -0.715 54.280 54.840 0.258 0.000 0.802 213 L CB 0.981 43.356 42.059 0.527 0.000 1.180 213 L HN 0.712 nan 8.230 nan 0.000 0.454 214 Y N -1.042 119.422 120.300 0.272 0.000 2.638 214 Y HA 0.705 5.255 4.550 0.000 0.000 0.335 214 Y C -0.632 175.271 175.900 0.005 0.000 1.155 214 Y CA -1.248 56.929 58.100 0.129 0.000 1.046 214 Y CB 1.330 39.829 38.460 0.065 0.000 1.303 214 Y HN 0.548 nan 8.280 nan 0.000 0.460 215 T N 0.685 115.272 114.554 0.054 0.000 2.908 215 T HA 0.808 5.158 4.350 0.000 0.000 0.290 215 T C -1.231 173.494 174.700 0.042 0.000 1.034 215 T CA -0.638 61.325 62.100 -0.228 0.000 1.010 215 T CB 2.041 70.656 68.868 -0.422 0.000 1.068 215 T HN 1.078 nan 8.240 nan 0.000 0.481 216 I N 0.610 121.166 120.570 -0.023 0.000 2.841 216 I HA 0.635 4.805 4.170 0.000 0.000 0.298 216 I C -1.281 174.796 176.117 -0.067 0.000 1.304 216 I CA -1.242 60.068 61.300 0.017 0.000 1.019 216 I CB 1.956 40.027 38.000 0.118 0.000 1.282 216 I HN 1.057 nan 8.210 nan 0.000 0.432 217 A N 6.754 129.494 122.820 -0.133 0.000 2.274 217 A HA 0.559 4.879 4.320 0.000 0.000 0.309 217 A C -0.436 176.860 177.584 -0.480 0.000 1.226 217 A CA -0.525 51.381 52.037 -0.218 0.000 0.853 217 A CB 0.612 19.534 19.000 -0.131 0.000 1.146 217 A HN 0.713 nan 8.150 nan 0.000 0.518 218 R N 4.046 124.270 120.500 -0.460 0.000 2.215 218 R HA 0.417 4.757 4.340 0.000 0.000 0.337 218 R C -0.939 175.085 176.300 -0.459 0.000 1.010 218 R CA -0.344 55.280 56.100 -0.794 0.000 0.871 218 R CB 0.176 30.014 30.300 -0.770 0.000 1.134 218 R HN 0.706 nan 8.270 nan 0.000 0.477 228 T N -1.130 113.428 114.554 0.008 0.000 10.012 228 T HA -0.252 4.098 4.350 0.000 0.000 0.364 228 T C 1.008 175.723 174.700 0.025 0.000 1.801 228 T CA 1.996 64.101 62.100 0.008 0.000 2.812 228 T CB -1.907 66.961 68.868 -0.001 0.000 2.543 228 T HN 2.289 nan 8.240 nan 0.000 1.030 229 A N 1.536 124.394 122.820 0.063 0.000 2.511 229 A HA 0.429 4.749 4.320 0.000 0.000 0.242 229 A C 0.192 177.774 177.584 -0.003 0.000 1.069 229 A CA 0.204 52.294 52.037 0.089 0.000 0.763 229 A CB 0.131 19.247 19.000 0.193 0.000 1.001 229 A HN 0.375 nan 8.150 nan 0.000 0.498 230 D N 2.092 122.455 120.400 -0.061 0.000 2.313 230 D HA 0.371 5.011 4.640 0.000 0.000 0.239 230 D C -0.315 175.926 176.300 -0.098 0.000 1.142 230 D CA 0.059 54.013 54.000 -0.077 0.000 0.847 230 D CB 0.426 41.170 40.800 -0.093 0.000 1.082 230 D HN 0.426 nan 8.370 nan 0.000 0.480 231 L N 4.678 125.854 121.223 -0.079 0.000 2.361 231 L HA 0.283 4.623 4.340 0.000 0.000 0.278 231 L C -0.189 176.608 176.870 -0.122 0.000 1.113 231 L CA -0.202 54.575 54.840 -0.105 0.000 0.849 231 L CB 0.345 42.346 42.059 -0.097 0.000 1.155 231 L HN 0.290 nan 8.230 nan 0.000 0.452 232 L N 3.552 124.681 121.223 -0.157 0.000 2.354 232 L HA 0.479 4.819 4.340 0.000 0.000 0.264 232 L C -1.039 175.643 176.870 -0.313 0.000 1.008 232 L CA -0.714 54.020 54.840 -0.177 0.000 0.819 232 L CB 2.077 44.075 42.059 -0.102 0.000 1.339 232 L HN 0.307 nan 8.230 nan 0.000 0.420 233 Y N -0.118 119.924 120.300 -0.430 0.000 2.360 233 Y HA 0.679 5.229 4.550 0.000 0.000 0.337 233 Y C 0.567 175.965 175.900 -0.835 0.000 1.039 233 Y CA -0.231 57.507 58.100 -0.604 0.000 1.109 233 Y CB 2.191 40.196 38.460 -0.759 0.000 1.201 233 Y HN 0.601 nan 8.280 nan 0.000 0.458 234 G N 1.927 110.347 108.800 -0.633 0.000 2.714 234 G HA2 0.433 4.393 3.960 0.000 0.000 0.292 234 G HA3 0.433 4.393 3.960 0.000 0.000 0.292 234 G C -2.557 172.183 174.900 -0.266 0.000 1.308 234 G CA -0.608 44.021 45.100 -0.784 0.000 0.964 234 G HN 0.467 nan 8.290 nan 0.000 0.484 235 Y N 0.167 120.423 120.300 -0.072 0.000 2.406 235 Y HA 0.672 5.222 4.550 0.000 0.000 0.340 235 Y C -0.804 175.225 175.900 0.215 0.000 0.975 235 Y CA -1.057 57.123 58.100 0.133 0.000 1.056 235 Y CB 1.893 40.425 38.460 0.121 0.000 1.210 235 Y HN 0.596 nan 8.280 nan 0.000 0.448 236 L N 5.789 126.912 121.223 -0.167 0.000 2.333 236 L HA 0.943 5.283 4.340 0.000 0.000 0.269 236 L C -1.312 175.238 176.870 -0.534 0.000 1.010 236 L CA -0.388 54.319 54.840 -0.222 0.000 0.818 236 L CB 1.884 43.827 42.059 -0.193 0.000 1.306 236 L HN 0.767 nan 8.230 nan 0.000 0.430 237 S N 2.492 118.001 115.700 -0.318 0.000 2.535 237 S HA 0.689 5.159 4.470 0.000 0.000 0.272 237 S C -1.410 173.054 174.600 -0.227 0.000 1.149 237 S CA -0.713 57.314 58.200 -0.289 0.000 0.888 237 S CB 1.721 64.856 63.200 -0.108 0.000 1.110 237 S HN 0.502 nan 8.310 nan 0.000 0.463 238 V N 2.433 122.196 119.914 -0.252 0.000 2.407 238 V HA 0.430 4.550 4.120 0.000 0.000 0.291 238 V C -0.490 175.469 176.094 -0.226 0.000 1.018 238 V CA -0.648 61.462 62.300 -0.316 0.000 0.842 238 V CB 1.483 33.002 31.823 -0.505 0.000 0.996 238 V HN 1.027 nan 8.190 nan 0.000 0.426 239 D N 4.131 124.419 120.400 -0.186 0.000 2.358 239 D HA 0.139 4.779 4.640 0.000 0.000 0.258 239 D C 0.996 177.204 176.300 -0.152 0.000 1.223 239 D CA 0.042 53.972 54.000 -0.117 0.000 0.886 239 D CB 1.406 42.166 40.800 -0.067 0.000 1.120 239 D HN 0.497 nan 8.370 nan 0.000 0.482 240 L N 3.551 124.661 121.223 -0.188 0.000 2.551 240 L HA -0.081 4.259 4.340 0.000 0.000 0.228 240 L C 2.099 178.911 176.870 -0.096 0.000 1.153 240 L CA 0.605 55.307 54.840 -0.229 0.000 0.851 240 L CB -0.004 41.747 42.059 -0.514 0.000 0.959 240 L HN 0.271 nan 8.230 nan 0.000 0.451 241 K N -0.304 120.099 120.400 0.004 0.000 2.121 241 K HA -0.008 4.312 4.320 0.000 0.000 0.203 241 K C 1.955 178.590 176.600 0.058 0.000 1.041 241 K CA 1.587 57.932 56.287 0.096 0.000 0.969 241 K CB 0.048 32.632 32.500 0.140 0.000 0.799 241 K HN 0.265 nan 8.250 nan 0.000 0.456 242 T N -3.141 111.431 114.554 0.030 0.000 3.040 242 T HA 0.226 4.576 4.350 0.000 0.000 0.250 242 T C 1.393 176.108 174.700 0.025 0.000 1.058 242 T CA 0.348 62.463 62.100 0.026 0.000 0.988 242 T CB 0.784 69.660 68.868 0.013 0.000 0.993 242 T HN 0.334 nan 8.240 nan 0.000 0.519 243 G N 1.746 110.549 108.800 0.004 0.000 2.184 243 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 243 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 243 G C 0.004 174.864 174.900 -0.067 0.000 0.975 243 G CA 0.181 45.284 45.100 0.005 0.000 0.642 243 G HN 0.648 nan 8.290 nan 0.000 0.536 244 K N 1.887 122.249 120.400 -0.063 0.000 2.412 244 K HA 0.434 4.754 4.320 0.000 0.000 0.281 244 K C 0.972 177.513 176.600 -0.099 0.000 1.027 244 K CA 0.810 57.062 56.287 -0.058 0.000 0.989 244 K CB 0.527 33.007 32.500 -0.034 0.000 0.935 244 K HN 0.404 nan 8.250 nan 0.000 0.475 245 T N 0.400 114.899 114.554 -0.091 0.000 2.929 245 T HA 0.399 4.749 4.350 0.000 0.000 0.284 245 T C -0.756 173.935 174.700 -0.015 0.000 1.014 245 T CA -0.881 61.149 62.100 -0.116 0.000 1.051 245 T CB 1.244 70.006 68.868 -0.176 0.000 1.028 245 T HN 0.778 nan 8.240 nan 0.000 0.485 246 H N 0.166 119.149 119.070 -0.145 0.000 3.029 246 H HA 0.597 5.153 4.556 0.000 0.000 0.358 246 H C -1.039 174.255 175.328 -0.056 0.000 1.129 246 H CA -0.421 55.583 56.048 -0.074 0.000 1.230 246 H CB 1.964 31.720 29.762 -0.009 0.000 1.827 246 H HN 1.072 nan 8.280 nan 0.000 0.530 247 T N 2.107 116.311 114.554 -0.585 0.000 2.903 247 T HA 0.595 4.945 4.350 0.000 0.000 0.299 247 T C -1.061 173.437 174.700 -0.338 0.000 1.093 247 T CA -0.840 61.056 62.100 -0.340 0.000 1.002 247 T CB 2.163 70.932 68.868 -0.164 0.000 1.127 247 T HN 0.905 nan 8.240 nan 0.000 0.488 248 Q N 0.346 120.147 119.800 0.001 0.000 2.599 248 Q HA 0.449 4.789 4.340 0.000 0.000 0.248 248 Q C -1.977 174.128 176.000 0.175 0.000 0.964 248 Q CA -0.726 55.126 55.803 0.082 0.000 1.011 248 Q CB 0.813 29.578 28.738 0.044 0.000 1.592 248 Q HN 0.562 nan 8.270 nan 0.000 0.443 249 E N 2.430 122.701 120.200 0.118 0.000 2.338 249 E HA 0.300 4.650 4.350 0.000 0.000 0.272 249 E C -0.531 176.121 176.600 0.087 0.000 1.029 249 E CA -0.005 56.402 56.400 0.012 0.000 0.872 249 E CB 0.269 29.965 29.700 -0.007 0.000 1.015 249 E HN 0.603 nan 8.360 nan 0.000 0.417 250 F N 0.449 120.370 119.950 -0.048 0.000 2.724 250 F HA 0.764 5.292 4.527 0.000 0.000 0.310 250 F C 0.049 175.795 175.800 -0.090 0.000 1.107 250 F CA -0.508 57.454 58.000 -0.063 0.000 1.218 250 F CB 0.514 39.445 39.000 -0.114 0.000 1.042 250 F HN 0.383 nan 8.300 nan 0.000 0.540 251 A N 0.236 122.857 122.820 -0.332 0.000 2.574 251 A HA 0.362 4.682 4.320 0.000 0.000 0.298 251 A C -2.059 175.428 177.584 -0.161 0.000 0.987 251 A CA -0.865 51.055 52.037 -0.195 0.000 0.678 251 A CB -0.116 18.665 19.000 -0.365 0.000 1.296 251 A HN 0.242 nan 8.150 nan 0.000 0.420 252 D N 0.723 121.107 120.400 -0.026 0.000 2.308 252 D HA 0.394 5.034 4.640 0.000 0.000 0.251 252 D C 0.153 176.459 176.300 0.012 0.000 1.127 252 D CA -0.091 53.896 54.000 -0.022 0.000 0.876 252 D CB 0.708 41.512 40.800 0.006 0.000 1.176 252 D HN 0.610 nan 8.370 nan 0.000 0.446 253 L N 4.027 125.244 121.223 -0.011 0.000 2.500 253 L HA 0.151 4.491 4.340 0.000 0.000 0.272 253 L C 0.985 177.874 176.870 0.032 0.000 1.149 253 L CA 0.327 55.190 54.840 0.039 0.000 0.897 253 L CB 0.337 42.357 42.059 -0.065 0.000 1.178 253 L HN 0.767 nan 8.230 nan 0.000 0.473 254 T N 0.127 114.715 114.554 0.057 0.000 2.959 254 T HA 0.233 4.583 4.350 0.000 0.000 0.254 254 T C 0.182 174.881 174.700 -0.001 0.000 1.003 254 T CA 0.051 62.173 62.100 0.037 0.000 0.950 254 T CB 0.204 69.113 68.868 0.068 0.000 1.090 254 T HN 0.720 nan 8.240 nan 0.000 0.503 255 E N 0.481 120.648 120.200 -0.056 0.000 2.437 255 E HA 0.601 4.951 4.350 0.000 0.000 0.280 255 E C -1.658 174.763 176.600 -0.298 0.000 1.044 255 E CA -1.249 55.058 56.400 -0.155 0.000 0.826 255 E CB 0.918 30.515 29.700 -0.172 0.000 1.358 255 E HN 0.108 nan 8.360 nan 0.000 0.459 256 L N 1.128 122.193 121.223 -0.264 0.000 2.343 256 L HA 0.533 4.873 4.340 0.000 0.000 0.275 256 L C -0.956 175.656 176.870 -0.430 0.000 1.056 256 L CA -0.858 53.884 54.840 -0.163 0.000 0.804 256 L CB 0.670 42.757 42.059 0.046 0.000 1.203 256 L HN 0.558 nan 8.230 nan 0.000 0.440 257 Y N 0.478 120.848 120.300 0.116 0.000 2.442 257 Y HA 0.317 4.867 4.550 0.000 0.000 0.344 257 Y C 0.099 176.173 175.900 0.290 0.000 0.976 257 Y CA -0.819 57.292 58.100 0.018 0.000 1.040 257 Y CB 1.945 40.282 38.460 -0.205 0.000 1.228 257 Y HN 0.342 nan 8.280 nan 0.000 0.451 258 F N 0.453 120.464 119.950 0.101 0.000 2.262 258 F HA 0.039 4.566 4.527 0.000 0.000 0.292 258 F C 1.295 176.942 175.800 -0.255 0.000 1.081 258 F CA 0.772 58.709 58.000 -0.105 0.000 1.355 258 F CB 0.047 38.840 39.000 -0.346 0.000 1.069 258 F HN 0.464 nan 8.300 nan 0.000 0.506 259 T N -2.014 112.525 114.554 -0.024 0.000 2.916 259 T HA 0.785 5.135 4.350 0.000 0.000 0.292 259 T C -0.286 174.534 174.700 0.200 0.000 1.055 259 T CA -0.634 61.515 62.100 0.081 0.000 1.009 259 T CB 2.148 70.944 68.868 -0.121 0.000 1.118 259 T HN 0.230 nan 8.240 nan 0.000 0.497 260 G N 0.910 109.897 108.800 0.312 0.000 2.766 260 G HA2 0.615 4.575 3.960 0.000 0.000 0.297 260 G HA3 0.615 4.575 3.960 0.000 0.000 0.297 260 G C -1.858 173.127 174.900 0.142 0.000 1.431 260 G CA -0.822 44.361 45.100 0.139 0.000 1.042 260 G HN 0.866 nan 8.290 nan 0.000 0.542 261 L N 1.159 122.423 121.223 0.067 0.000 2.388 261 L HA 0.612 4.952 4.340 0.000 0.000 0.264 261 L C 0.112 177.054 176.870 0.119 0.000 0.998 261 L CA -1.086 53.822 54.840 0.112 0.000 0.817 261 L CB 2.782 44.917 42.059 0.127 0.000 1.338 261 L HN 0.395 nan 8.230 nan 0.000 0.414 262 R N 0.867 121.360 120.500 -0.011 0.000 2.357 262 R HA 0.264 4.604 4.340 0.000 0.000 0.296 262 R C -0.177 175.971 176.300 -0.254 0.000 1.052 262 R CA -0.358 55.659 56.100 -0.138 0.000 0.988 262 R CB 1.787 31.942 30.300 -0.242 0.000 1.025 262 R HN 0.529 nan 8.270 nan 0.000 0.469 263 S N 3.412 118.887 115.700 -0.376 0.000 2.533 263 S HA 0.096 4.566 4.470 0.000 0.000 0.282 263 S C -1.258 172.998 174.600 -0.573 0.000 1.304 263 S CA -1.404 56.233 58.200 -0.937 0.000 1.063 263 S CB 0.718 63.614 63.200 -0.507 0.000 0.881 263 S HN 0.459 nan 8.310 nan 0.000 0.493 264 P HA -0.020 nan 4.420 nan 0.000 0.229 264 P C 0.911 178.074 177.300 -0.227 0.000 1.160 264 P CA 0.652 63.569 63.100 -0.305 0.000 0.777 264 P CB 0.228 31.782 31.700 -0.244 0.000 0.814 265 K N -0.022 120.216 120.400 -0.270 0.000 2.044 265 K HA -0.053 4.267 4.320 0.000 0.000 0.204 265 K C 0.190 176.715 176.600 -0.125 0.000 1.049 265 K CA 0.996 57.185 56.287 -0.163 0.000 0.945 265 K CB 0.060 32.469 32.500 -0.151 0.000 0.724 265 K HN -0.083 nan 8.250 nan 0.000 0.440 266 D N -0.316 120.002 120.400 -0.137 0.000 2.402 266 D HA 0.155 4.795 4.640 0.000 0.000 0.252 266 D C -2.152 174.082 176.300 -0.111 0.000 1.294 266 D CA -2.270 51.675 54.000 -0.091 0.000 0.948 266 D CB 1.956 42.728 40.800 -0.045 0.000 1.202 266 D HN -0.049 nan 8.370 nan 0.000 0.561 267 P HA -0.079 nan 4.420 nan 0.000 0.226 267 P C 0.749 177.968 177.300 -0.135 0.000 1.153 267 P CA 0.512 63.531 63.100 -0.136 0.000 0.777 267 P CB 0.404 32.033 31.700 -0.118 0.000 0.794 268 N N -0.555 118.085 118.700 -0.099 0.000 2.521 268 N HA -0.062 4.678 4.740 0.000 0.000 0.188 268 N C 0.369 175.817 175.510 -0.104 0.000 1.146 268 N CA 0.234 53.230 53.050 -0.090 0.000 0.893 268 N CB -0.076 38.377 38.487 -0.057 0.000 0.975 268 N HN 0.192 nan 8.380 nan 0.000 0.451 269 Q N 0.562 120.304 119.800 -0.097 0.000 2.322 269 Q HA 0.349 4.689 4.340 0.000 0.000 0.265 269 Q C -1.153 174.793 176.000 -0.090 0.000 0.985 269 Q CA -0.490 55.253 55.803 -0.100 0.000 0.849 269 Q CB 2.696 31.426 28.738 -0.014 0.000 1.274 269 Q HN 0.260 nan 8.270 nan 0.000 0.449 270 I N 2.293 122.723 120.570 -0.234 0.000 2.433 270 I HA 0.378 4.549 4.170 0.000 0.000 0.292 270 I C -1.548 174.450 176.117 -0.198 0.000 1.001 270 I CA -0.942 60.195 61.300 -0.272 0.000 1.119 270 I CB 1.091 38.622 38.000 -0.781 0.000 1.289 270 I HN 0.627 nan 8.210 nan 0.000 0.438 271 Y N 5.626 125.826 120.300 -0.167 0.000 2.328 271 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 271 Y C 0.673 176.420 175.900 -0.255 0.000 0.966 271 Y CA -0.847 57.151 58.100 -0.172 0.000 1.136 271 Y CB 1.929 40.309 38.460 -0.134 0.000 1.170 271 Y HN 0.578 nan 8.280 nan 0.000 0.470 272 G N 1.520 110.150 108.800 -0.284 0.000 2.454 272 G HA2 0.643 4.603 3.960 0.000 0.000 0.329 272 G HA3 0.643 4.603 3.960 0.000 0.000 0.329 272 G C -1.665 173.052 174.900 -0.305 0.000 1.177 272 G CA -0.763 44.073 45.100 -0.440 0.000 0.951 272 G HN 0.518 nan 8.290 nan 0.000 0.485 273 V N 1.643 121.538 119.914 -0.031 0.000 3.120 273 V HA 0.742 4.862 4.120 0.000 0.000 0.303 273 V C -0.717 175.465 176.094 0.147 0.000 1.238 273 V CA -0.500 61.842 62.300 0.070 0.000 1.008 273 V CB 2.013 33.801 31.823 -0.058 0.000 1.064 273 V HN 0.858 nan 8.190 nan 0.000 0.434 274 L N 3.325 124.607 121.223 0.099 0.000 1.544 274 L HA 0.288 4.628 4.340 0.000 0.000 0.069 274 L C 0.470 177.330 176.870 -0.016 0.000 1.641 274 L CA 0.500 55.318 54.840 -0.036 0.000 1.024 274 L CB 0.018 41.970 42.059 -0.177 0.000 1.943 274 L HN 0.661 nan 8.230 nan 0.000 0.418 275 N N 0.407 119.097 118.700 -0.016 0.000 2.409 275 N HA 0.177 4.917 4.740 0.000 0.000 0.174 275 N C 0.227 175.764 175.510 0.044 0.000 1.037 275 N CA 0.478 53.530 53.050 0.003 0.000 0.898 275 N CB 0.597 39.074 38.487 -0.017 0.000 1.010 275 N HN 0.274 nan 8.380 nan 0.000 0.445 276 R N 0.006 120.549 120.500 0.071 0.000 2.837 276 R HA 0.408 4.748 4.340 0.000 0.000 0.271 276 R C -1.053 175.290 176.300 0.071 0.000 0.993 276 R CA -0.714 55.431 56.100 0.076 0.000 0.931 276 R CB 2.271 32.629 30.300 0.097 0.000 1.206 276 R HN -0.030 nan 8.270 nan 0.000 0.474 277 L N 2.033 123.236 121.223 -0.034 0.000 2.265 277 L HA 0.545 4.885 4.340 0.000 0.000 0.289 277 L C -0.796 176.011 176.870 -0.105 0.000 1.033 277 L CA -0.322 54.433 54.840 -0.142 0.000 0.814 277 L CB 1.223 43.048 42.059 -0.389 0.000 1.203 277 L HN 0.752 nan 8.230 nan 0.000 0.423 278 A N 5.498 128.242 122.820 -0.126 0.000 2.325 278 A HA 0.543 4.863 4.320 0.000 0.000 0.333 278 A C -0.866 176.532 177.584 -0.310 0.000 1.155 278 A CA -0.711 51.221 52.037 -0.176 0.000 0.814 278 A CB 1.305 20.312 19.000 0.012 0.000 1.206 278 A HN 0.703 nan 8.150 nan 0.000 0.482 279 K N 1.865 121.983 120.400 -0.470 0.000 2.394 279 K HA 0.560 4.880 4.320 0.000 0.000 0.260 279 K C -1.938 174.307 176.600 -0.592 0.000 0.967 279 K CA -0.246 55.653 56.287 -0.648 0.000 0.855 279 K CB 0.687 32.820 32.500 -0.611 0.000 1.101 279 K HN 0.681 nan 8.250 nan 0.000 0.433 280 Y N 1.011 121.086 120.300 -0.374 0.000 2.509 280 Y HA 0.223 4.773 4.550 0.000 0.000 0.341 280 Y C -0.037 175.751 175.900 -0.186 0.000 1.038 280 Y CA -0.773 57.217 58.100 -0.184 0.000 1.089 280 Y CB 1.611 40.059 38.460 -0.020 0.000 1.241 280 Y HN 0.523 nan 8.280 nan 0.000 0.468 281 D N 2.709 123.153 120.400 0.074 0.000 2.373 281 D HA 0.120 4.760 4.640 0.000 0.000 0.227 281 D C 0.574 176.920 176.300 0.077 0.000 1.091 281 D CA -0.055 53.958 54.000 0.021 0.000 0.840 281 D CB 1.169 41.975 40.800 0.011 0.000 1.060 281 D HN 0.444 nan 8.370 nan 0.000 0.502 282 L N 4.186 125.417 121.223 0.013 0.000 2.017 282 L HA -0.162 4.178 4.340 0.000 0.000 0.208 282 L C 2.329 179.245 176.870 0.076 0.000 1.073 282 L CA 1.520 56.383 54.840 0.039 0.000 0.745 282 L CB -0.910 41.123 42.059 -0.043 0.000 0.894 282 L HN 0.556 nan 8.230 nan 0.000 0.432 283 K N -0.049 120.377 120.400 0.043 0.000 1.991 283 K HA -0.220 4.100 4.320 0.000 0.000 0.212 283 K C 1.914 178.550 176.600 0.059 0.000 1.049 283 K CA 1.670 57.985 56.287 0.047 0.000 0.932 283 K CB -0.018 32.497 32.500 0.024 0.000 0.717 283 K HN 0.394 nan 8.250 nan 0.000 0.441 284 Q N -0.058 119.775 119.800 0.055 0.000 2.472 284 Q HA 0.028 4.368 4.340 0.000 0.000 0.208 284 Q C -0.247 175.805 176.000 0.087 0.000 0.958 284 Q CA 0.215 56.053 55.803 0.059 0.000 0.932 284 Q CB 0.252 29.015 28.738 0.041 0.000 1.007 284 Q HN 0.262 nan 8.270 nan 0.000 0.508 285 R N 0.825 121.400 120.500 0.125 0.000 3.516 285 R HA -0.168 4.172 4.340 0.000 0.000 0.271 285 R C -0.282 176.135 176.300 0.196 0.000 1.098 285 R CA 0.713 56.913 56.100 0.167 0.000 0.732 285 R CB -1.545 28.822 30.300 0.113 0.000 1.152 285 R HN 0.116 nan 8.270 nan 0.000 0.455 286 K N 1.186 121.707 120.400 0.202 0.000 2.324 286 K HA 0.329 4.649 4.320 0.000 0.000 0.253 286 K C -0.643 176.025 176.600 0.113 0.000 0.932 286 K CA -0.870 55.511 56.287 0.157 0.000 0.799 286 K CB 1.291 33.828 32.500 0.062 0.000 1.154 286 K HN 0.020 nan 8.250 nan 0.000 0.425 287 L N 5.900 127.102 121.223 -0.035 0.000 2.360 287 L HA 0.166 4.506 4.340 0.000 0.000 0.276 287 L C 0.703 177.391 176.870 -0.302 0.000 1.121 287 L CA 0.286 54.812 54.840 -0.523 0.000 0.845 287 L CB 0.656 42.429 42.059 -0.477 0.000 1.143 287 L HN 0.858 nan 8.230 nan 0.000 0.452 288 I N 2.509 122.878 120.570 -0.335 0.000 2.731 288 I HA 0.337 4.507 4.170 0.000 0.000 0.260 288 I C 0.404 176.404 176.117 -0.196 0.000 1.138 288 I CA 0.497 61.674 61.300 -0.206 0.000 1.461 288 I CB -0.123 37.776 38.000 -0.169 0.000 1.128 288 I HN 0.644 nan 8.210 nan 0.000 0.438 289 K N 0.397 120.641 120.400 -0.259 0.000 2.598 289 K HA 0.734 5.054 4.320 0.000 0.000 0.271 289 K C -1.941 174.540 176.600 -0.197 0.000 0.947 289 K CA -0.397 55.781 56.287 -0.182 0.000 0.854 289 K CB 1.851 34.278 32.500 -0.121 0.000 1.401 289 K HN 0.189 nan 8.250 nan 0.000 0.415 290 A N 1.488 124.239 122.820 -0.114 0.000 2.435 290 A HA 0.905 5.225 4.320 0.000 0.000 0.304 290 A C -1.577 175.996 177.584 -0.018 0.000 1.064 290 A CA -0.470 51.523 52.037 -0.074 0.000 0.727 290 A CB 1.842 20.817 19.000 -0.040 0.000 1.284 290 A HN 0.720 nan 8.150 nan 0.000 0.415 291 A N 1.924 124.745 122.820 0.001 0.000 2.386 291 A HA 0.722 5.042 4.320 0.000 0.000 0.311 291 A C -0.682 176.943 177.584 0.069 0.000 1.068 291 A CA -0.819 51.257 52.037 0.064 0.000 0.743 291 A CB 0.842 19.939 19.000 0.161 0.000 1.258 291 A HN 0.749 nan 8.150 nan 0.000 0.429 292 N N 1.010 119.764 118.700 0.090 0.000 2.529 292 N HA 0.491 5.231 4.740 0.000 0.000 0.278 292 N C -0.537 175.053 175.510 0.134 0.000 1.146 292 N CA 0.033 53.136 53.050 0.088 0.000 0.980 292 N CB 0.969 39.498 38.487 0.070 0.000 1.124 292 N HN 0.583 nan 8.380 nan 0.000 0.458 293 L N 0.743 122.042 121.223 0.126 0.000 2.358 293 L HA 0.348 4.688 4.340 0.000 0.000 0.268 293 L C 0.967 177.924 176.870 0.145 0.000 1.032 293 L CA -0.810 54.136 54.840 0.178 0.000 0.805 293 L CB 0.818 42.997 42.059 0.200 0.000 1.253 293 L HN 0.306 nan 8.230 nan 0.000 0.452 294 D N -1.050 119.446 120.400 0.161 0.000 2.269 294 D HA -0.006 4.634 4.640 0.000 0.000 0.208 294 D C -0.116 176.283 176.300 0.165 0.000 0.963 294 D CA 1.157 55.243 54.000 0.144 0.000 0.864 294 D CB 0.044 40.955 40.800 0.186 0.000 0.936 294 D HN 0.675 nan 8.370 nan 0.000 0.505 295 H N -5.204 113.912 119.070 0.076 0.000 2.876 295 H HA 0.326 4.882 4.556 0.000 0.000 0.284 295 H C -0.833 174.362 175.328 -0.222 0.000 1.445 295 H CA -0.954 55.048 56.048 -0.076 0.000 1.141 295 H CB 0.147 29.869 29.762 -0.066 0.000 1.816 295 H HN -0.351 nan 8.280 nan 0.000 0.511 296 T N 1.529 116.031 114.554 -0.087 0.000 2.916 296 T HA 0.225 4.575 4.350 0.000 0.000 0.303 296 T C -0.910 173.576 174.700 -0.357 0.000 1.025 296 T CA 0.449 62.445 62.100 -0.172 0.000 1.142 296 T CB -0.330 68.427 68.868 -0.185 0.000 0.947 296 T HN 0.335 nan 8.240 nan 0.000 0.544 297 Y N 0.866 121.088 120.300 -0.130 0.000 2.462 297 Y HA 0.380 4.930 4.550 -0.000 0.000 0.346 297 Y C -0.004 175.885 175.900 -0.017 0.000 0.976 297 Y CA -0.926 57.104 58.100 -0.116 0.000 1.044 297 Y CB 1.384 39.781 38.460 -0.105 0.000 1.230 297 Y HN 0.578 nan 8.280 nan 0.000 0.455 298 Y N -0.032 120.356 120.300 0.146 0.000 2.353 298 Y HA 0.149 4.699 4.550 -0.000 0.000 0.294 298 Y C 0.857 176.601 175.900 -0.261 0.000 1.135 298 Y CA -0.550 57.566 58.100 0.026 0.000 1.176 298 Y CB 0.060 38.649 38.460 0.215 0.000 1.124 298 Y HN 0.449 nan 8.280 nan 0.000 0.537 299 C N 2.460 121.778 119.300 0.031 0.000 2.345 299 C HA 0.716 5.176 4.460 0.000 0.000 0.323 299 C C 0.058 175.063 174.990 0.025 0.000 1.276 299 C CA -1.070 57.892 59.018 -0.093 0.000 1.543 299 C CB -0.661 27.067 27.740 -0.021 0.000 2.211 299 C HN 0.152 nan 8.230 nan 0.000 0.493 300 V N 3.829 123.738 119.914 -0.008 0.000 2.785 300 V HA 0.930 5.050 4.120 0.000 0.000 0.300 300 V C 0.166 176.252 176.094 -0.012 0.000 1.062 300 V CA -0.228 62.017 62.300 -0.092 0.000 1.029 300 V CB 1.240 32.939 31.823 -0.207 0.000 1.024 300 V HN 1.308 nan 8.190 nan 0.000 0.477 301 A N 3.087 125.869 122.820 -0.063 0.000 2.465 301 A HA 0.785 5.105 4.320 0.000 0.000 0.292 301 A C -1.284 176.306 177.584 0.011 0.000 1.041 301 A CA -0.403 51.676 52.037 0.069 0.000 0.718 301 A CB 1.096 20.195 19.000 0.166 0.000 1.266 301 A HN 0.768 nan 8.150 nan 0.000 0.403 302 F N 2.048 122.036 119.950 0.064 0.000 2.450 302 F HA 0.427 4.954 4.527 -0.000 0.000 0.332 302 F C 0.771 176.626 175.800 0.092 0.000 1.093 302 F CA -0.239 57.775 58.000 0.024 0.000 1.003 302 F CB 1.740 40.698 39.000 -0.070 0.000 1.151 302 F HN 0.800 nan 8.300 nan 0.000 0.474 303 D N 1.976 122.585 120.400 0.349 0.000 2.414 303 D HA 0.100 4.740 4.640 0.000 0.000 0.251 303 D C 0.936 177.319 176.300 0.139 0.000 1.252 303 D CA -0.368 53.768 54.000 0.227 0.000 0.999 303 D CB 0.610 41.539 40.800 0.216 0.000 1.093 303 D HN 0.208 nan 8.370 nan 0.000 0.515 304 K N -0.298 120.144 120.400 0.071 0.000 2.044 304 K HA -0.135 4.185 4.320 0.000 0.000 0.210 304 K C 1.876 178.474 176.600 -0.003 0.000 1.049 304 K CA 1.728 58.033 56.287 0.030 0.000 0.927 304 K CB -0.144 32.361 32.500 0.009 0.000 0.713 304 K HN 0.398 nan 8.250 nan 0.000 0.443 305 K N -1.886 118.510 120.400 -0.006 0.000 2.305 305 K HA 0.087 4.407 4.320 0.000 0.000 0.199 305 K C 0.685 177.251 176.600 -0.057 0.000 1.047 305 K CA 0.712 56.980 56.287 -0.032 0.000 0.976 305 K CB 0.367 32.852 32.500 -0.026 0.000 0.765 305 K HN 0.385 nan 8.250 nan 0.000 0.474 306 G N 2.030 110.820 108.800 -0.017 0.000 2.132 306 G HA2 -0.197 3.763 3.960 0.000 0.000 0.228 306 G HA3 -0.197 3.763 3.960 0.000 0.000 0.228 306 G C 0.123 175.056 174.900 0.055 0.000 1.000 306 G CA 0.359 45.438 45.100 -0.036 0.000 0.693 306 G HN 0.257 nan 8.290 nan 0.000 0.515 307 D N -0.058 120.370 120.400 0.047 0.000 2.305 307 D HA 0.107 4.747 4.640 0.000 0.000 0.206 307 D C 1.265 177.563 176.300 -0.003 0.000 0.974 307 D CA 0.956 54.966 54.000 0.017 0.000 0.871 307 D CB 0.400 41.196 40.800 -0.007 0.000 0.947 307 D HN 0.540 nan 8.370 nan 0.000 0.516 308 K N 0.232 120.632 120.400 -0.000 0.000 2.385 308 K HA 0.567 4.887 4.320 0.000 0.000 0.248 308 K C -0.991 175.477 176.600 -0.219 0.000 0.955 308 K CA -0.671 55.516 56.287 -0.167 0.000 0.816 308 K CB 2.958 35.268 32.500 -0.317 0.000 1.250 308 K HN -0.148 nan 8.250 nan 0.000 0.434 309 L N 3.326 124.296 121.223 -0.422 0.000 2.406 309 L HA 0.439 4.779 4.340 0.000 0.000 0.270 309 L C -1.608 174.991 176.870 -0.452 0.000 0.982 309 L CA -0.775 53.719 54.840 -0.577 0.000 0.843 309 L CB 0.780 42.430 42.059 -0.681 0.000 1.225 309 L HN 0.630 nan 8.230 nan 0.000 0.412 310 Y N 4.541 124.705 120.300 -0.226 0.000 2.334 310 Y HA 0.498 5.048 4.550 0.000 0.000 0.328 310 Y C -0.047 175.746 175.900 -0.179 0.000 1.130 310 Y CA -0.516 57.511 58.100 -0.122 0.000 1.163 310 Y CB 1.560 39.997 38.460 -0.039 0.000 1.207 310 Y HN 0.343 nan 8.280 nan 0.000 0.471 311 L N 3.139 124.334 121.223 -0.046 0.000 2.343 311 L HA 0.700 5.040 4.340 0.000 0.000 0.278 311 L C 0.315 177.213 176.870 0.048 0.000 0.996 311 L CA -0.437 54.287 54.840 -0.193 0.000 0.831 311 L CB 1.372 43.000 42.059 -0.719 0.000 1.232 311 L HN 0.843 nan 8.230 nan 0.000 0.413 312 G N 0.948 109.872 108.800 0.207 0.000 3.175 312 G HA2 0.800 4.760 3.960 0.000 0.000 0.255 312 G HA3 0.800 4.760 3.960 0.000 0.000 0.255 312 G C -0.207 174.914 174.900 0.368 0.000 1.352 312 G CA -0.399 44.896 45.100 0.325 0.000 1.037 312 G HN 0.895 nan 8.290 nan 0.000 0.556 313 G N -2.302 106.711 108.800 0.355 0.000 2.828 313 G HA2 0.288 4.248 3.960 0.000 0.000 0.463 313 G HA3 0.288 4.248 3.960 0.000 0.000 0.463 313 G C 0.527 175.487 174.900 0.100 0.000 1.394 313 G CA 0.338 45.654 45.100 0.360 0.000 0.862 313 G HN 2.159 nan 8.290 nan 0.000 0.540 314 T N -1.251 113.221 114.554 -0.137 0.000 14.048 314 T HA -0.274 4.076 4.350 0.000 0.000 0.419 314 T C 1.222 175.807 174.700 -0.192 0.000 1.441 314 T CA 1.925 63.758 62.100 -0.445 0.000 2.336 314 T CB -1.409 67.028 68.868 -0.718 0.000 2.765 314 T HN 1.260 nan 8.240 nan 0.000 0.324 315 F N 2.651 122.533 119.950 -0.113 0.000 2.219 315 F HA 0.370 4.897 4.527 0.000 0.000 0.249 315 F C 1.885 177.701 175.800 0.027 0.000 0.872 315 F CA -0.320 57.617 58.000 -0.105 0.000 1.132 315 F CB 0.079 38.898 39.000 -0.301 0.000 1.994 315 F HN 0.619 nan 8.300 nan 0.000 0.603 316 N N 0.085 118.943 118.700 0.264 0.000 2.279 316 N HA 0.014 4.754 4.740 0.000 0.000 0.226 316 N C -1.318 174.300 175.510 0.180 0.000 1.126 316 N CA -0.131 53.025 53.050 0.176 0.000 0.846 316 N CB -0.719 37.823 38.487 0.092 0.000 1.050 316 N HN 0.548 nan 8.380 nan 0.000 0.502 317 D N 0.232 120.797 120.400 0.274 0.000 2.619 317 D HA 0.193 4.833 4.640 0.000 0.000 0.241 317 D C -0.880 175.646 176.300 0.376 0.000 1.087 317 D CA -0.608 53.564 54.000 0.286 0.000 0.851 317 D CB 1.863 42.837 40.800 0.291 0.000 1.474 317 D HN -0.211 nan 8.370 nan 0.000 0.478 318 L N 1.172 122.564 121.223 0.281 0.000 2.289 318 L HA 0.519 4.859 4.340 0.000 0.000 0.285 318 L C 0.525 177.518 176.870 0.205 0.000 1.049 318 L CA -0.660 54.342 54.840 0.270 0.000 0.804 318 L CB 0.797 43.011 42.059 0.258 0.000 1.195 318 L HN 0.639 nan 8.230 nan 0.000 0.428 319 A N 4.256 127.118 122.820 0.071 0.000 2.290 319 A HA 0.656 4.976 4.320 0.000 0.000 0.310 319 A C -0.350 177.253 177.584 0.032 0.000 1.202 319 A CA -0.449 51.589 52.037 0.001 0.000 0.837 319 A CB 0.926 19.813 19.000 -0.188 0.000 1.139 319 A HN 0.435 nan 8.150 nan 0.000 0.509 320 V N 3.048 122.933 119.914 -0.048 0.000 2.370 320 V HA 0.490 4.610 4.120 0.000 0.000 0.283 320 V C -0.833 175.139 176.094 -0.203 0.000 1.023 320 V CA -0.160 62.022 62.300 -0.198 0.000 0.857 320 V CB 0.575 32.251 31.823 -0.245 0.000 0.985 320 V HN 0.733 nan 8.190 nan 0.000 0.443 321 F N 2.662 122.407 119.950 -0.342 0.000 2.538 321 F HA 0.477 5.004 4.527 -0.000 0.000 0.325 321 F C 0.487 176.151 175.800 -0.226 0.000 1.066 321 F CA -0.807 57.044 58.000 -0.248 0.000 0.946 321 F CB 1.713 40.570 39.000 -0.237 0.000 1.199 321 F HN 0.416 nan 8.300 nan 0.000 0.473 322 N N 4.181 122.888 118.700 0.011 0.000 2.414 322 N HA 0.201 4.941 4.740 0.000 0.000 0.256 322 N C -1.988 173.574 175.510 0.087 0.000 1.029 322 N CA -1.926 51.124 53.050 -0.001 0.000 0.948 322 N CB 1.767 40.239 38.487 -0.025 0.000 1.102 322 N HN 0.213 nan 8.380 nan 0.000 0.496 323 P HA -0.067 nan 4.420 nan 0.000 0.221 323 P C 0.255 177.696 177.300 0.235 0.000 1.150 323 P CA 0.957 64.153 63.100 0.160 0.000 0.800 323 P CB 0.686 32.442 31.700 0.094 0.000 0.787 324 D N 0.147 120.626 120.400 0.131 0.000 2.091 324 D HA -0.089 4.551 4.640 0.000 0.000 0.199 324 D C 2.037 178.379 176.300 0.070 0.000 0.980 324 D CA 2.231 56.287 54.000 0.094 0.000 0.831 324 D CB -0.955 39.874 40.800 0.049 0.000 0.987 324 D HN 0.289 nan 8.370 nan 0.000 0.460 325 T N -1.058 113.530 114.554 0.055 0.000 3.067 325 T HA 0.043 4.393 4.350 0.000 0.000 0.261 325 T C 1.470 176.211 174.700 0.067 0.000 1.110 325 T CA -0.110 62.013 62.100 0.038 0.000 1.113 325 T CB 0.036 68.909 68.868 0.010 0.000 0.917 325 T HN 0.186 nan 8.240 nan 0.000 0.499 326 L N 0.655 121.957 121.223 0.131 0.000 3.717 326 L HA -0.158 4.182 4.340 0.000 0.000 0.411 326 L C -0.683 176.367 176.870 0.301 0.000 1.233 326 L CA 0.590 55.564 54.840 0.224 0.000 0.917 326 L CB -1.320 40.812 42.059 0.121 0.000 1.902 326 L HN 0.593 nan 8.230 nan 0.000 0.894 327 E N 0.197 120.483 120.200 0.143 0.000 2.266 327 E HA 0.294 4.644 4.350 0.000 0.000 0.268 327 E C -0.309 175.905 176.600 -0.643 0.000 0.879 327 E CA -0.923 55.397 56.400 -0.134 0.000 0.762 327 E CB 2.255 31.893 29.700 -0.104 0.000 1.199 327 E HN 0.055 nan 8.360 nan 0.000 0.422 328 K N 2.310 121.999 120.400 -1.185 0.000 2.402 328 K HA 0.046 4.366 4.320 0.000 0.000 0.285 328 K C 0.537 176.792 176.600 -0.574 0.000 1.054 328 K CA -0.082 55.409 56.287 -1.326 0.000 1.001 328 K CB 0.585 32.462 32.500 -1.039 0.000 0.946 328 K HN 0.315 nan 8.250 nan 0.000 0.473 329 V N 4.660 124.307 119.914 -0.445 0.000 2.446 329 V HA -0.118 4.002 4.120 0.000 0.000 0.244 329 V C 0.526 176.509 176.094 -0.185 0.000 1.039 329 V CA 1.423 63.575 62.300 -0.247 0.000 1.045 329 V CB -0.511 31.196 31.823 -0.194 0.000 0.681 329 V HN 0.933 nan 8.190 nan 0.000 0.459 330 K N -0.592 119.699 120.400 -0.182 0.000 2.670 330 K HA 0.411 4.731 4.320 0.000 0.000 0.289 330 K C -1.743 174.823 176.600 -0.056 0.000 1.045 330 K CA -0.895 55.333 56.287 -0.097 0.000 0.834 330 K CB 1.372 33.840 32.500 -0.054 0.000 1.531 330 K HN 0.047 nan 8.250 nan 0.000 0.376 331 N N -0.169 118.534 118.700 0.004 0.000 2.249 331 N HA 0.449 5.189 4.740 0.000 0.000 0.296 331 N C -1.476 174.082 175.510 0.079 0.000 1.051 331 N CA -0.617 52.471 53.050 0.062 0.000 0.815 331 N CB 2.060 40.600 38.487 0.089 0.000 1.487 331 N HN 0.412 nan 8.380 nan 0.000 0.475 332 I N 1.693 122.332 120.570 0.114 0.000 2.307 332 I HA 0.225 4.395 4.170 0.000 0.000 0.289 332 I C -0.095 176.079 176.117 0.095 0.000 1.021 332 I CA -0.751 60.611 61.300 0.103 0.000 1.224 332 I CB 0.999 39.077 38.000 0.131 0.000 1.376 332 I HN 0.296 nan 8.210 nan 0.000 0.470 333 K N 7.867 128.303 120.400 0.061 0.000 2.285 333 K HA 0.448 4.768 4.320 0.000 0.000 0.286 333 K C -1.002 175.594 176.600 -0.006 0.000 1.072 333 K CA -0.092 56.222 56.287 0.044 0.000 0.913 333 K CB 0.448 32.966 32.500 0.030 0.000 1.067 333 K HN 0.511 nan 8.250 nan 0.000 0.479 334 L N 6.916 128.125 121.223 -0.024 0.000 2.350 334 L HA 0.431 4.771 4.340 0.000 0.000 0.275 334 L C -1.893 174.885 176.870 -0.153 0.000 1.099 334 L CA -2.349 52.393 54.840 -0.162 0.000 0.808 334 L CB 1.178 43.144 42.059 -0.156 0.000 1.149 334 L HN 0.567 nan 8.230 nan 0.000 0.442 335 P HA 0.242 nan 4.420 nan 0.000 0.271 335 P C 0.330 177.642 177.300 0.020 0.000 1.216 335 P CA 0.485 63.543 63.100 -0.070 0.000 0.776 335 P CB 1.035 32.724 31.700 -0.018 0.000 0.881 336 G N 1.340 110.162 108.800 0.037 0.000 2.513 336 G HA2 0.147 4.107 3.960 0.000 0.000 0.227 336 G HA3 0.147 4.107 3.960 0.000 0.000 0.227 336 G C 0.078 175.003 174.900 0.041 0.000 1.176 336 G CA -0.310 44.823 45.100 0.056 0.000 0.967 336 G HN 0.801 nan 8.290 nan 0.000 0.587 337 G N -0.987 107.850 108.800 0.061 0.000 3.234 337 G HA2 0.560 4.520 3.960 0.000 0.000 0.159 337 G HA3 0.560 4.520 3.960 0.000 0.000 0.159 337 G C -1.017 173.953 174.900 0.116 0.000 1.175 337 G CA 0.544 45.682 45.100 0.063 0.000 0.900 337 G HN 0.800 nan 8.290 nan 0.000 0.621 338 D N 0.473 120.965 120.400 0.154 0.000 2.488 338 D HA 0.153 4.793 4.640 0.000 0.000 0.238 338 D C 1.331 177.777 176.300 0.243 0.000 1.138 338 D CA 0.313 54.451 54.000 0.230 0.000 0.873 338 D CB 1.259 42.201 40.800 0.236 0.000 1.183 338 D HN 0.153 nan 8.370 nan 0.000 0.458 339 M N 1.077 120.827 119.600 0.249 0.000 2.447 339 M HA -0.101 4.379 4.480 0.000 0.000 0.264 339 M C 1.435 177.984 176.300 0.414 0.000 1.095 339 M CA 0.322 55.794 55.300 0.287 0.000 1.125 339 M CB -0.011 32.770 32.600 0.302 0.000 1.389 339 M HN 0.575 nan 8.290 nan 0.000 0.459 340 S N 0.403 116.356 115.700 0.421 0.000 4.054 340 S HA -0.285 4.185 4.470 0.000 0.000 0.618 340 S C 1.050 176.072 174.600 0.704 0.000 2.026 340 S CA 2.267 60.798 58.200 0.552 0.000 4.205 340 S CB -1.275 62.324 63.200 0.664 0.000 0.233 340 S HN 0.638 nan 8.310 nan 0.000 0.612 341 T N 0.274 115.217 114.554 0.649 0.000 3.272 341 T HA 0.383 4.733 4.350 0.000 0.000 0.250 341 T C 0.667 175.689 174.700 0.538 0.000 1.082 341 T CA 1.167 63.632 62.100 0.608 0.000 0.968 341 T CB -0.469 68.600 68.868 0.335 0.000 1.015 341 T HN 0.782 nan 8.240 nan 0.000 0.563 342 T N 2.211 117.085 114.554 0.533 0.000 2.903 342 T HA 0.248 4.598 4.350 0.000 0.000 0.314 342 T C 0.017 175.027 174.700 0.517 0.000 1.078 342 T CA 0.287 62.656 62.100 0.447 0.000 1.114 342 T CB 0.562 69.687 68.868 0.428 0.000 0.987 342 T HN 0.493 nan 8.240 nan 0.000 0.548 343 T N 5.623 120.440 114.554 0.437 0.000 2.809 343 T HA 0.528 4.878 4.350 0.000 0.000 0.296 343 T C -2.806 172.101 174.700 0.344 0.000 1.015 343 T CA -1.996 60.374 62.100 0.451 0.000 0.954 343 T CB 0.916 70.053 68.868 0.449 0.000 0.950 343 T HN 0.348 nan 8.240 nan 0.000 0.450 344 P HA 0.240 nan 4.420 nan 0.000 0.262 344 P C -0.880 176.571 177.300 0.251 0.000 1.199 344 P CA -0.097 63.150 63.100 0.245 0.000 0.763 344 P CB 0.410 32.229 31.700 0.199 0.000 0.790 345 Q N 2.514 122.459 119.800 0.242 0.000 2.333 345 Q HA 0.424 4.764 4.340 0.000 0.000 0.268 345 Q C -1.061 175.119 176.000 0.299 0.000 1.007 345 Q CA -0.585 55.381 55.803 0.272 0.000 0.810 345 Q CB 1.306 30.205 28.738 0.269 0.000 1.264 345 Q HN 0.141 nan 8.270 nan 0.000 0.452 346 V N 5.545 125.618 119.914 0.264 0.000 2.472 346 V HA 0.727 4.847 4.120 0.000 0.000 0.290 346 V C -0.467 175.812 176.094 0.309 0.000 1.037 346 V CA -0.547 61.874 62.300 0.200 0.000 0.908 346 V CB 0.435 32.327 31.823 0.115 0.000 0.985 346 V HN 0.710 nan 8.190 nan 0.000 0.454 347 F N 3.538 123.550 119.950 0.103 0.000 2.693 347 F HA 0.739 5.266 4.527 0.000 0.000 0.309 347 F C -1.378 174.486 175.800 0.107 0.000 1.129 347 F CA -1.352 56.709 58.000 0.102 0.000 0.948 347 F CB 1.387 40.451 39.000 0.108 0.000 1.315 347 F HN 0.155 nan 8.300 nan 0.000 0.447 348 I N 3.213 123.889 120.570 0.177 0.000 2.321 348 I HA 0.408 4.578 4.170 0.000 0.000 0.291 348 I C 0.424 176.711 176.117 0.284 0.000 0.998 348 I CA -0.411 60.942 61.300 0.088 0.000 1.227 348 I CB 1.065 39.107 38.000 0.070 0.000 1.368 348 I HN 0.741 nan 8.210 nan 0.000 0.466 349 R N 0.000 120.677 120.500 0.294 0.000 2.786 349 R HA 0.000 4.340 4.340 0.000 0.000 0.208 349 R CA 0.000 56.326 56.100 0.377 0.000 0.921 349 R CB 0.000 30.537 30.300 0.395 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535