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 3ea3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDN IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEGSFSS TFEKNYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNES GGYNNFYWPD NETFTTTVNQ NVNVTVQDKY DATA SEQUENCE KVNYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPSSSAS DATA SEQUENCE SINPEIANDI KQKNPTRVGW VIQDYINEKW SPLLYQEVIR ANKSLI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 S N 0.501 116.203 115.700 0.003 0.000 2.537 2 S HA 0.896 5.366 4.470 0.000 0.000 0.301 2 S C -0.119 174.486 174.600 0.009 0.000 1.092 2 S CA 0.190 58.394 58.200 0.006 0.000 1.048 2 S CB 1.852 65.061 63.200 0.014 0.000 1.053 2 S HN 1.593 nan 8.310 nan 0.000 0.501 3 S N 0.848 116.553 115.700 0.009 0.000 2.564 3 S HA 0.510 4.980 4.470 0.000 0.000 0.274 3 S C 0.640 175.249 174.600 0.014 0.000 1.124 3 S CA -0.755 57.450 58.200 0.009 0.000 0.869 3 S CB 0.896 64.095 63.200 -0.001 0.000 1.105 3 S HN 0.557 nan 8.310 nan 0.000 0.472 4 V N 1.867 121.791 119.914 0.017 0.000 2.324 4 V HA -0.216 3.904 4.120 0.000 0.000 0.250 4 V C 2.208 178.307 176.094 0.008 0.000 1.060 4 V CA 2.210 64.524 62.300 0.024 0.000 1.042 4 V CB -1.032 30.805 31.823 0.023 0.000 0.650 4 V HN 0.877 nan 8.190 nan 0.000 0.450 5 N N 0.118 118.811 118.700 -0.011 0.000 2.430 5 N HA -0.164 4.576 4.740 0.000 0.000 0.186 5 N C 1.652 177.122 175.510 -0.068 0.000 1.032 5 N CA 0.961 53.987 53.050 -0.040 0.000 0.893 5 N CB -0.261 38.202 38.487 -0.040 0.000 0.957 5 N HN 0.640 nan 8.380 nan 0.000 0.442 6 E N 0.276 120.452 120.200 -0.039 0.000 2.409 6 E HA -0.020 4.330 4.350 0.000 0.000 0.198 6 E C 1.543 178.121 176.600 -0.036 0.000 1.024 6 E CA 0.126 56.499 56.400 -0.045 0.000 0.861 6 E CB 0.011 29.703 29.700 -0.014 0.000 0.788 6 E HN 0.372 nan 8.360 nan 0.000 0.521 7 L N 1.000 122.215 121.223 -0.013 0.000 2.376 7 L HA -0.110 4.230 4.340 0.000 0.000 0.219 7 L C 1.943 178.673 176.870 -0.234 0.000 1.133 7 L CA 0.565 55.435 54.840 0.049 0.000 0.816 7 L CB -0.054 42.065 42.059 0.100 0.000 0.933 7 L HN 0.045 nan 8.230 nan 0.000 0.449 8 E N -0.249 119.695 120.200 -0.427 0.000 2.418 8 E HA -0.082 4.268 4.350 0.000 0.000 0.197 8 E C 0.568 176.425 176.600 -1.238 0.000 1.026 8 E CA 0.204 56.031 56.400 -0.955 0.000 0.862 8 E CB -0.318 29.093 29.700 -0.483 0.000 0.799 8 E HN 0.279 nan 8.360 nan 0.000 0.518 9 N N 0.579 118.901 118.700 -0.629 0.000 2.482 9 N HA -0.026 4.714 4.740 0.000 0.000 0.242 9 N C 0.208 175.581 175.510 -0.227 0.000 1.100 9 N CA -0.201 52.589 53.050 -0.432 0.000 0.946 9 N CB 0.045 38.427 38.487 -0.176 0.000 1.227 9 N HN 0.078 nan 8.380 nan 0.000 0.508 10 W N 2.071 123.451 121.300 0.132 0.000 2.468 10 W HA -0.057 4.603 4.660 0.000 0.000 0.262 10 W C 1.795 178.508 176.519 0.324 0.000 1.241 10 W CA -0.188 57.288 57.345 0.219 0.000 1.232 10 W CB 0.130 29.628 29.460 0.063 0.000 1.124 10 W HN 0.451 nan 8.180 nan 0.000 0.597 11 S N -0.269 115.642 115.700 0.351 0.000 2.528 11 S HA 0.037 4.507 4.470 0.000 0.000 0.219 11 S C 0.966 175.695 174.600 0.215 0.000 0.985 11 S CA 0.567 58.984 58.200 0.362 0.000 0.914 11 S CB -0.045 63.282 63.200 0.213 0.000 0.776 11 S HN 0.248 nan 8.310 nan 0.000 0.526 12 K N 0.667 121.154 120.400 0.145 0.000 2.895 12 K HA 0.119 4.439 4.320 0.000 0.000 0.200 12 K C 0.768 177.396 176.600 0.047 0.000 1.133 12 K CA -0.252 56.041 56.287 0.010 0.000 1.060 12 K CB 0.256 32.728 32.500 -0.046 0.000 0.735 12 K HN 0.442 nan 8.250 nan 0.000 0.451 13 W N 0.375 121.725 121.300 0.082 0.000 2.421 13 W HA -0.080 4.580 4.660 -0.000 0.000 0.270 13 W C 0.792 177.356 176.519 0.075 0.000 1.233 13 W CA 0.422 57.811 57.345 0.074 0.000 1.226 13 W CB -0.609 28.957 29.460 0.177 0.000 1.121 13 W HN 0.035 nan 8.180 nan 0.000 0.579 14 M N 0.989 120.314 119.600 -0.460 0.000 2.595 14 M HA -0.066 4.414 4.480 0.000 0.000 0.248 14 M C 2.396 178.608 176.300 -0.146 0.000 1.119 14 M CA 0.979 56.023 55.300 -0.427 0.000 1.079 14 M CB -0.393 31.806 32.600 -0.667 0.000 1.472 14 M HN 0.070 nan 8.290 nan 0.000 0.501 15 Q N 1.834 121.577 119.800 -0.095 0.000 2.061 15 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 15 Q C -0.734 175.258 176.000 -0.014 0.000 0.984 15 Q CA 1.742 57.512 55.803 -0.055 0.000 0.846 15 Q CB -0.664 28.044 28.738 -0.050 0.000 0.902 15 Q HN 0.309 nan 8.270 nan 0.000 0.421 16 P HA -0.043 nan 4.420 nan 0.000 0.233 16 P C -0.065 177.266 177.300 0.052 0.000 1.167 16 P CA 0.711 63.833 63.100 0.037 0.000 0.770 16 P CB -0.057 31.675 31.700 0.052 0.000 0.837 17 I N 1.913 122.521 120.570 0.063 0.000 2.496 17 I HA 0.142 4.312 4.170 0.000 0.000 0.285 17 I C -2.022 174.125 176.117 0.050 0.000 1.080 17 I CA -2.434 58.913 61.300 0.078 0.000 1.404 17 I CB 0.106 38.169 38.000 0.105 0.000 1.403 17 I HN -0.227 nan 8.210 nan 0.000 0.539 18 P HA -0.009 nan 4.420 nan 0.000 0.266 18 P C -0.046 177.280 177.300 0.043 0.000 1.195 18 P CA 0.022 63.148 63.100 0.044 0.000 0.768 18 P CB 0.530 32.259 31.700 0.049 0.000 0.838 19 D N 1.598 122.017 120.400 0.032 0.000 2.182 19 D HA -0.160 4.480 4.640 0.000 0.000 0.201 19 D C 1.387 177.714 176.300 0.045 0.000 0.986 19 D CA 1.270 55.288 54.000 0.031 0.000 0.847 19 D CB -0.425 40.387 40.800 0.021 0.000 0.942 19 D HN 0.488 nan 8.370 nan 0.000 0.467 20 N N 0.709 119.438 118.700 0.048 0.000 2.461 20 N HA -0.099 4.641 4.740 0.000 0.000 0.188 20 N C 0.231 175.785 175.510 0.073 0.000 1.134 20 N CA 0.094 53.177 53.050 0.056 0.000 0.878 20 N CB 0.067 38.583 38.487 0.047 0.000 0.972 20 N HN 0.100 nan 8.380 nan 0.000 0.456 21 I N 2.126 122.746 120.570 0.084 0.000 2.471 21 I HA 0.241 4.411 4.170 0.000 0.000 0.286 21 I C -2.178 174.020 176.117 0.136 0.000 1.079 21 I CA -2.384 58.981 61.300 0.108 0.000 1.398 21 I CB 0.322 38.394 38.000 0.121 0.000 1.403 21 I HN -0.206 nan 8.210 nan 0.000 0.530 22 P HA 0.157 nan 4.420 nan 0.000 0.271 22 P C 1.123 178.581 177.300 0.263 0.000 1.216 22 P CA -0.234 62.978 63.100 0.187 0.000 0.771 22 P CB 0.770 32.568 31.700 0.163 0.000 0.864 23 L N 2.448 123.874 121.223 0.339 0.000 2.081 23 L HA -0.287 4.053 4.340 0.000 0.000 0.212 23 L C 2.282 179.557 176.870 0.675 0.000 1.080 23 L CA 1.980 57.107 54.840 0.477 0.000 0.754 23 L CB -0.962 41.437 42.059 0.567 0.000 0.893 23 L HN 0.450 nan 8.230 nan 0.000 0.433 24 A N 0.280 123.388 122.820 0.479 0.000 1.978 24 A HA -0.262 4.058 4.320 0.000 0.000 0.220 24 A C 2.355 180.055 177.584 0.194 0.000 1.170 24 A CA 1.993 54.127 52.037 0.162 0.000 0.636 24 A CB -0.464 18.518 19.000 -0.031 0.000 0.810 24 A HN 0.345 nan 8.150 nan 0.000 0.448 25 R N 0.041 120.687 120.500 0.244 0.000 2.153 25 R HA 0.148 4.488 4.340 0.000 0.000 0.218 25 R C 0.454 176.918 176.300 0.273 0.000 1.072 25 R CA 0.409 56.638 56.100 0.215 0.000 0.990 25 R CB -0.727 29.675 30.300 0.170 0.000 0.889 25 R HN 0.492 nan 8.270 nan 0.000 0.452 26 I N 1.256 122.045 120.570 0.366 0.000 2.754 26 I HA -0.009 4.161 4.170 0.000 0.000 0.285 26 I C -0.055 176.327 176.117 0.442 0.000 1.166 26 I CA 0.095 61.624 61.300 0.382 0.000 1.417 26 I CB 1.139 39.377 38.000 0.396 0.000 1.382 26 I HN 0.067 nan 8.210 nan 0.000 0.588 27 S N 6.804 122.697 115.700 0.323 0.000 2.411 27 S HA 0.517 4.987 4.470 0.000 0.000 0.294 27 S C -0.216 174.503 174.600 0.198 0.000 1.115 27 S CA -0.412 57.939 58.200 0.251 0.000 1.071 27 S CB 0.053 63.319 63.200 0.112 0.000 0.967 27 S HN 0.287 nan 8.310 nan 0.000 0.488 28 I N 5.183 125.869 120.570 0.194 0.000 2.465 28 I HA 0.389 4.559 4.170 0.000 0.000 0.291 28 I C -2.624 173.488 176.117 -0.009 0.000 1.014 28 I CA -2.722 58.628 61.300 0.083 0.000 1.093 28 I CB 2.242 40.134 38.000 -0.181 0.000 1.267 28 I HN 0.295 nan 8.210 nan 0.000 0.431 29 P HA 0.373 nan 4.420 nan 0.000 0.278 29 P C -0.356 176.884 177.300 -0.100 0.000 1.238 29 P CA -0.243 62.834 63.100 -0.039 0.000 0.794 29 P CB 1.239 32.925 31.700 -0.023 0.000 0.955 30 G N 0.103 108.819 108.800 -0.141 0.000 2.690 30 G HA2 0.643 4.603 3.960 0.000 0.000 0.291 30 G HA3 0.643 4.603 3.960 0.000 0.000 0.291 30 G C -1.396 173.378 174.900 -0.211 0.000 1.403 30 G CA -0.672 44.272 45.100 -0.259 0.000 0.864 30 G HN 0.494 nan 8.290 nan 0.000 0.480 31 T N -1.918 112.469 114.554 -0.279 0.000 2.823 31 T HA 0.541 4.891 4.350 0.000 0.000 0.279 31 T C -0.350 174.371 174.700 0.035 0.000 0.998 31 T CA -0.720 61.325 62.100 -0.092 0.000 0.994 31 T CB 1.676 70.498 68.868 -0.078 0.000 0.960 31 T HN 0.669 nan 8.240 nan 0.000 0.448 32 H N 2.246 121.338 119.070 0.036 0.000 2.548 32 H HA 0.133 4.689 4.556 0.000 0.000 0.331 32 H C -0.273 175.076 175.328 0.035 0.000 1.093 32 H CA 0.009 56.126 56.048 0.115 0.000 1.367 32 H CB 0.526 30.414 29.762 0.211 0.000 1.455 32 H HN 0.808 nan 8.280 nan 0.000 0.519 33 D N 3.606 123.654 120.400 -0.586 0.000 2.704 33 D HA -0.169 4.471 4.640 0.000 0.000 0.232 33 D C 1.121 177.282 176.300 -0.232 0.000 1.183 33 D CA 1.045 54.702 54.000 -0.571 0.000 0.647 33 D CB -0.676 39.539 40.800 -0.976 0.000 1.013 33 D HN 0.594 nan 8.370 nan 0.000 0.415 34 S N -0.573 115.121 115.700 -0.010 0.000 2.400 34 S HA -0.204 4.266 4.470 0.000 0.000 0.234 34 S C 1.964 176.765 174.600 0.336 0.000 1.049 34 S CA 1.412 59.768 58.200 0.260 0.000 1.039 34 S CB 0.028 63.550 63.200 0.536 0.000 0.856 34 S HN 0.606 nan 8.310 nan 0.000 0.465 35 G N 0.965 109.885 108.800 0.201 0.000 3.181 35 G HA2 0.097 4.057 3.960 0.000 0.000 0.219 35 G HA3 0.097 4.057 3.960 0.000 0.000 0.219 35 G C 1.036 175.663 174.900 -0.454 0.000 1.182 35 G CA 0.642 45.708 45.100 -0.056 0.000 0.791 35 G HN 0.608 nan 8.290 nan 0.000 0.537 36 T N -1.194 113.188 114.554 -0.287 0.000 3.194 36 T HA 0.037 4.387 4.350 0.000 0.000 0.251 36 T C 1.795 176.322 174.700 -0.289 0.000 1.132 36 T CA 0.044 61.972 62.100 -0.286 0.000 1.028 36 T CB -0.665 68.111 68.868 -0.154 0.000 0.976 36 T HN 0.367 nan 8.240 nan 0.000 0.535 37 F N 1.055 120.872 119.950 -0.222 0.000 2.641 37 F HA 0.384 4.911 4.527 -0.000 0.000 0.298 37 F C 1.663 177.360 175.800 -0.172 0.000 1.146 37 F CA -0.250 57.613 58.000 -0.228 0.000 1.464 37 F CB -0.545 38.285 39.000 -0.283 0.000 1.101 37 F HN 0.101 nan 8.300 nan 0.000 0.585 38 K N 0.863 121.030 120.400 -0.389 0.000 2.353 38 K HA 0.267 4.587 4.320 0.000 0.000 0.195 38 K C 0.370 176.904 176.600 -0.110 0.000 1.031 38 K CA -0.174 55.995 56.287 -0.198 0.000 1.079 38 K CB 0.267 32.613 32.500 -0.257 0.000 0.857 38 K HN 0.291 nan 8.250 nan 0.000 0.535 39 L N 1.856 123.029 121.223 -0.083 0.000 2.540 39 L HA -0.084 4.256 4.340 0.000 0.000 0.276 39 L C 1.146 178.001 176.870 -0.025 0.000 1.212 39 L CA 0.458 55.289 54.840 -0.015 0.000 0.893 39 L CB 0.419 42.479 42.059 0.001 0.000 1.138 39 L HN 0.178 nan 8.230 nan 0.000 0.491 40 Q N 1.160 120.943 119.800 -0.029 0.000 2.477 40 Q HA 0.079 4.419 4.340 0.000 0.000 0.252 40 Q C 0.626 176.617 176.000 -0.015 0.000 0.869 40 Q CA -0.141 55.639 55.803 -0.038 0.000 0.969 40 Q CB 0.429 29.121 28.738 -0.077 0.000 1.144 40 Q HN 0.597 nan 8.270 nan 0.000 0.577 41 N N 1.779 120.481 118.700 0.002 0.000 2.447 41 N HA -0.024 4.716 4.740 0.000 0.000 0.263 41 N C -2.088 173.440 175.510 0.030 0.000 1.226 41 N CA -0.933 52.128 53.050 0.018 0.000 0.906 41 N CB 1.151 39.658 38.487 0.034 0.000 1.060 41 N HN -0.084 nan 8.380 nan 0.000 0.468 42 P HA -0.121 nan 4.420 nan 0.000 0.217 42 P C 1.285 178.615 177.300 0.051 0.000 1.148 42 P CA 1.221 64.334 63.100 0.021 0.000 0.828 42 P CB 0.261 31.965 31.700 0.005 0.000 0.783 43 I N -0.806 119.815 120.570 0.085 0.000 2.202 43 I HA -0.232 3.938 4.170 0.000 0.000 0.242 43 I C 2.187 178.444 176.117 0.233 0.000 1.091 43 I CA 1.554 62.957 61.300 0.170 0.000 1.368 43 I CB -0.546 37.544 38.000 0.150 0.000 1.058 43 I HN -0.086 nan 8.210 nan 0.000 0.410 44 K N 0.478 120.963 120.400 0.142 0.000 2.057 44 K HA -0.165 4.155 4.320 0.000 0.000 0.206 44 K C 2.195 178.876 176.600 0.135 0.000 1.050 44 K CA 1.205 57.568 56.287 0.127 0.000 0.935 44 K CB -0.154 32.388 32.500 0.070 0.000 0.715 44 K HN 0.396 nan 8.250 nan 0.000 0.439 45 Q N 0.467 120.325 119.800 0.097 0.000 2.020 45 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 45 Q C 2.271 178.324 176.000 0.088 0.000 0.982 45 Q CA 1.426 57.282 55.803 0.088 0.000 0.838 45 Q CB -0.369 28.402 28.738 0.055 0.000 0.899 45 Q HN 0.131 nan 8.270 nan 0.000 0.423 46 V N -0.318 119.609 119.914 0.022 0.000 2.469 46 V HA -0.240 3.880 4.120 0.000 0.000 0.251 46 V C 1.245 177.256 176.094 -0.138 0.000 1.064 46 V CA 1.824 64.061 62.300 -0.106 0.000 1.066 46 V CB -0.292 31.386 31.823 -0.242 0.000 0.667 46 V HN 0.455 nan 8.190 nan 0.000 0.461 47 W N -0.435 120.883 121.300 0.030 0.000 2.525 47 W HA 0.280 4.940 4.660 -0.000 0.000 0.288 47 W C 2.203 178.717 176.519 -0.008 0.000 1.200 47 W CA 0.707 58.058 57.345 0.010 0.000 1.349 47 W CB -0.178 29.266 29.460 -0.028 0.000 1.102 47 W HN 0.282 nan 8.180 nan 0.000 0.558 48 G N -1.065 107.867 108.800 0.220 0.000 3.441 48 G HA2 0.191 4.151 3.960 0.000 0.000 0.263 48 G HA3 0.191 4.151 3.960 0.000 0.000 0.263 48 G C -0.171 174.915 174.900 0.312 0.000 1.014 48 G CA -0.454 44.738 45.100 0.153 0.000 0.833 48 G HN -0.059 nan 8.290 nan 0.000 0.514 49 M N 2.355 122.085 119.600 0.218 0.000 2.146 49 M HA 0.360 4.841 4.480 0.000 0.000 0.357 49 M C 1.284 177.676 176.300 0.153 0.000 1.261 49 M CA 0.128 55.519 55.300 0.151 0.000 1.106 49 M CB 1.300 33.992 32.600 0.153 0.000 1.612 49 M HN 0.065 nan 8.290 nan 0.000 0.470 50 T N 0.729 115.231 114.554 -0.086 0.000 3.004 50 T HA 0.345 4.695 4.350 0.000 0.000 0.266 50 T C 0.148 174.325 174.700 -0.871 0.000 0.986 50 T CA -0.286 61.671 62.100 -0.239 0.000 0.902 50 T CB 0.444 69.296 68.868 -0.026 0.000 1.118 50 T HN 0.627 nan 8.240 nan 0.000 0.522 51 Q N 0.437 119.766 119.800 -0.785 0.000 2.416 51 Q HA 0.444 4.784 4.340 0.000 0.000 0.281 51 Q C -0.043 175.686 176.000 -0.451 0.000 1.067 51 Q CA -0.386 55.022 55.803 -0.660 0.000 0.809 51 Q CB 2.728 31.351 28.738 -0.191 0.000 1.418 51 Q HN 0.416 nan 8.270 nan 0.000 0.411 52 E N 0.454 120.438 120.200 -0.360 0.000 2.413 52 E HA 0.089 4.439 4.350 0.000 0.000 0.203 52 E C -0.631 175.539 176.600 -0.717 0.000 0.957 52 E CA 0.379 56.526 56.400 -0.421 0.000 0.950 52 E CB 0.588 30.000 29.700 -0.479 0.000 0.957 52 E HN 0.452 nan 8.360 nan 0.000 0.497 53 Y N 1.315 121.369 120.300 -0.410 0.000 2.549 53 Y HA 0.219 4.769 4.550 0.000 0.000 0.339 53 Y C 0.210 175.600 175.900 -0.849 0.000 1.053 53 Y CA -1.391 56.331 58.100 -0.630 0.000 1.105 53 Y CB 0.829 38.569 38.460 -1.200 0.000 1.258 53 Y HN 0.012 nan 8.280 nan 0.000 0.478 54 D N -0.450 119.425 120.400 -0.875 0.000 2.372 54 D HA -0.040 4.600 4.640 0.000 0.000 0.243 54 D C 0.618 176.454 176.300 -0.773 0.000 1.297 54 D CA -0.043 52.949 54.000 -1.680 0.000 0.958 54 D CB 0.308 40.562 40.800 -0.909 0.000 1.114 54 D HN 0.330 nan 8.370 nan 0.000 0.496 55 F N -1.159 118.538 119.950 -0.421 0.000 2.126 55 F HA -0.048 4.479 4.527 0.000 0.000 0.299 55 F C 2.541 178.304 175.800 -0.063 0.000 1.096 55 F CA 1.091 59.058 58.000 -0.055 0.000 1.255 55 F CB -0.830 38.184 39.000 0.023 0.000 0.997 55 F HN 0.266 nan 8.300 nan 0.000 0.479 56 R N -0.360 120.204 120.500 0.106 0.000 2.096 56 R HA -0.213 4.127 4.340 0.000 0.000 0.235 56 R C 2.138 178.495 176.300 0.095 0.000 1.127 56 R CA 1.377 57.516 56.100 0.066 0.000 0.968 56 R CB -1.407 28.944 30.300 0.085 0.000 0.861 56 R HN 0.357 nan 8.270 nan 0.000 0.440 57 Y N 1.018 121.300 120.300 -0.029 0.000 2.181 57 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 57 Y C 1.952 177.865 175.900 0.022 0.000 1.146 57 Y CA 2.117 60.204 58.100 -0.022 0.000 1.164 57 Y CB -0.245 38.108 38.460 -0.178 0.000 0.982 57 Y HN 0.209 nan 8.280 nan 0.000 0.515 58 Q N -0.444 119.533 119.800 0.294 0.000 2.061 58 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 58 Q C 2.292 178.380 176.000 0.147 0.000 0.984 58 Q CA 2.334 58.279 55.803 0.237 0.000 0.846 58 Q CB -0.263 28.714 28.738 0.399 0.000 0.902 58 Q HN 0.556 nan 8.270 nan 0.000 0.421 59 M N 0.252 119.910 119.600 0.096 0.000 2.175 59 M HA -0.136 4.344 4.480 0.000 0.000 0.264 59 M C 1.051 177.245 176.300 -0.176 0.000 1.063 59 M CA 0.970 56.133 55.300 -0.229 0.000 1.119 59 M CB 0.013 32.019 32.600 -0.991 0.000 1.377 59 M HN 0.016 nan 8.290 nan 0.000 0.415 60 D N -0.710 119.672 120.400 -0.030 0.000 2.348 60 D HA -0.075 4.565 4.640 0.000 0.000 0.216 60 D C 0.710 176.971 176.300 -0.064 0.000 0.970 60 D CA 1.092 55.135 54.000 0.071 0.000 0.889 60 D CB -0.144 40.670 40.800 0.024 0.000 0.912 60 D HN 0.419 nan 8.370 nan 0.000 0.524 61 H N -1.383 117.584 119.070 -0.171 0.000 2.487 61 H HA 0.383 4.939 4.556 0.000 0.000 0.290 61 H C 1.445 176.638 175.328 -0.224 0.000 1.081 61 H CA 0.312 56.171 56.048 -0.314 0.000 1.116 61 H CB 0.547 29.877 29.762 -0.720 0.000 1.560 61 H HN 0.076 nan 8.280 nan 0.000 0.548 62 G N -0.051 108.866 108.800 0.195 0.000 2.176 62 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 62 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 62 G C 0.622 175.718 174.900 0.327 0.000 0.979 62 G CA 0.063 45.395 45.100 0.387 0.000 0.641 62 G HN 0.689 nan 8.290 nan 0.000 0.530 63 A N -0.016 122.859 122.820 0.091 0.000 2.450 63 A HA 0.702 5.022 4.320 0.000 0.000 0.255 63 A C 1.310 178.945 177.584 0.085 0.000 1.096 63 A CA 0.527 52.545 52.037 -0.031 0.000 0.778 63 A CB 0.307 19.163 19.000 -0.240 0.000 1.031 63 A HN 0.302 nan 8.150 nan 0.000 0.494 64 R N 1.404 121.929 120.500 0.042 0.000 2.517 64 R HA 0.287 4.627 4.340 0.000 0.000 0.265 64 R C -0.501 175.851 176.300 0.087 0.000 0.921 64 R CA 0.333 56.546 56.100 0.189 0.000 1.054 64 R CB 0.195 30.606 30.300 0.184 0.000 1.340 64 R HN 0.734 nan 8.270 nan 0.000 0.551 65 I N 1.298 121.716 120.570 -0.254 0.000 2.404 65 I HA 0.365 4.536 4.170 0.000 0.000 0.293 65 I C -0.933 174.894 176.117 -0.483 0.000 0.992 65 I CA -0.710 60.472 61.300 -0.196 0.000 1.149 65 I CB 1.324 39.190 38.000 -0.222 0.000 1.315 65 I HN -0.268 nan 8.210 nan 0.000 0.446 66 F N 3.234 123.205 119.950 0.034 0.000 2.529 66 F HA 0.262 4.789 4.527 0.000 0.000 0.320 66 F C 0.086 175.836 175.800 -0.084 0.000 1.118 66 F CA -0.923 57.056 58.000 -0.034 0.000 0.915 66 F CB 1.437 40.348 39.000 -0.147 0.000 1.161 66 F HN 0.339 nan 8.300 nan 0.000 0.445 67 D N 4.037 124.471 120.400 0.057 0.000 2.494 67 D HA 0.241 4.881 4.640 0.000 0.000 0.217 67 D C -0.628 175.634 176.300 -0.063 0.000 1.153 67 D CA -0.130 53.891 54.000 0.034 0.000 0.954 67 D CB 0.119 40.985 40.800 0.110 0.000 1.034 67 D HN 0.149 nan 8.370 nan 0.000 0.518 68 I N 4.139 124.632 120.570 -0.129 0.000 2.325 68 I HA 0.309 4.479 4.170 0.000 0.000 0.291 68 I C 0.412 176.454 176.117 -0.124 0.000 1.019 68 I CA -0.575 60.616 61.300 -0.181 0.000 1.302 68 I CB 0.676 38.479 38.000 -0.329 0.000 1.401 68 I HN 0.153 nan 8.210 nan 0.000 0.485 69 R N 4.833 125.275 120.500 -0.097 0.000 2.393 69 R HA 0.729 5.069 4.340 0.000 0.000 0.315 69 R C 0.025 176.328 176.300 0.005 0.000 0.952 69 R CA -0.598 55.456 56.100 -0.076 0.000 0.842 69 R CB 2.014 32.254 30.300 -0.098 0.000 1.163 69 R HN 0.827 nan 8.270 nan 0.000 0.450 70 G N 0.990 109.821 108.800 0.050 0.000 2.730 70 G HA2 0.677 4.637 3.960 0.000 0.000 0.289 70 G HA3 0.677 4.637 3.960 0.000 0.000 0.289 70 G C -1.221 173.787 174.900 0.180 0.000 1.341 70 G CA -0.620 44.571 45.100 0.153 0.000 0.932 70 G HN 0.355 nan 8.290 nan 0.000 0.481 71 R N -0.184 120.419 120.500 0.171 0.000 2.621 71 R HA 0.485 4.825 4.340 0.000 0.000 0.284 71 R C -1.534 174.843 176.300 0.129 0.000 0.998 71 R CA -0.784 55.365 56.100 0.082 0.000 0.895 71 R CB 2.011 32.173 30.300 -0.229 0.000 1.195 71 R HN 0.445 nan 8.270 nan 0.000 0.450 72 L N 3.820 125.142 121.223 0.166 0.000 2.367 72 L HA 0.312 4.652 4.340 0.000 0.000 0.275 72 L C -0.040 176.856 176.870 0.043 0.000 1.129 72 L CA 0.567 55.461 54.840 0.090 0.000 0.839 72 L CB 1.310 43.438 42.059 0.117 0.000 1.133 72 L HN 0.838 nan 8.230 nan 0.000 0.453 73 T N 0.055 114.629 114.554 0.034 0.000 2.923 73 T HA 0.393 4.743 4.350 0.000 0.000 0.281 73 T C 0.510 175.222 174.700 0.020 0.000 0.995 73 T CA 0.013 62.125 62.100 0.020 0.000 0.985 73 T CB 1.010 69.891 68.868 0.022 0.000 1.114 73 T HN 0.670 nan 8.240 nan 0.000 0.548 74 D N -1.251 119.156 120.400 0.012 0.000 2.328 74 D HA 0.078 4.718 4.640 0.000 0.000 0.226 74 D C 0.468 176.778 176.300 0.017 0.000 1.066 74 D CA -0.074 53.933 54.000 0.012 0.000 0.861 74 D CB -0.108 40.695 40.800 0.006 0.000 0.912 74 D HN 0.495 nan 8.370 nan 0.000 0.521 75 D N 0.357 120.773 120.400 0.026 0.000 2.363 75 D HA 0.002 4.642 4.640 0.000 0.000 0.214 75 D C 0.019 176.346 176.300 0.045 0.000 1.093 75 D CA -0.164 53.856 54.000 0.034 0.000 0.837 75 D CB -0.034 40.791 40.800 0.043 0.000 0.948 75 D HN 0.035 nan 8.370 nan 0.000 0.507 76 N N 1.163 119.889 118.700 0.044 0.000 2.758 76 N HA -0.130 4.610 4.740 0.000 0.000 0.248 76 N C -0.296 175.274 175.510 0.101 0.000 1.076 76 N CA 1.215 54.295 53.050 0.051 0.000 0.696 76 N CB -1.806 36.701 38.487 0.033 0.000 0.979 76 N HN 0.403 nan 8.380 nan 0.000 0.550 77 T N -2.864 111.763 114.554 0.123 0.000 2.887 77 T HA 0.823 5.173 4.350 0.000 0.000 0.292 77 T C 0.033 174.815 174.700 0.136 0.000 1.087 77 T CA -0.847 61.387 62.100 0.223 0.000 1.009 77 T CB 2.491 71.498 68.868 0.231 0.000 1.203 77 T HN 0.106 nan 8.240 nan 0.000 0.518 78 I N 1.960 122.599 120.570 0.114 0.000 2.436 78 I HA 0.539 4.709 4.170 0.000 0.000 0.289 78 I C -0.172 175.979 176.117 0.058 0.000 1.010 78 I CA -1.273 60.001 61.300 -0.043 0.000 1.098 78 I CB 1.997 39.782 38.000 -0.359 0.000 1.266 78 I HN 0.727 nan 8.210 nan 0.000 0.434 79 V N 4.880 124.872 119.914 0.129 0.000 2.881 79 V HA 0.602 4.722 4.120 0.000 0.000 0.316 79 V C -0.230 176.020 176.094 0.260 0.000 1.070 79 V CA -0.943 61.499 62.300 0.236 0.000 0.976 79 V CB 1.885 33.892 31.823 0.308 0.000 1.038 79 V HN 0.496 nan 8.190 nan 0.000 0.446 80 L N 2.382 123.753 121.223 0.246 0.000 2.395 80 L HA 0.615 4.955 4.340 0.000 0.000 0.269 80 L C -0.312 176.676 176.870 0.196 0.000 1.133 80 L CA -0.099 54.840 54.840 0.165 0.000 0.812 80 L CB 0.677 42.780 42.059 0.073 0.000 1.125 80 L HN 0.786 nan 8.230 nan 0.000 0.452 81 H N -0.394 118.672 119.070 -0.007 0.000 2.985 81 H HA 0.407 4.963 4.556 0.000 0.000 0.360 81 H C -1.366 173.955 175.328 -0.011 0.000 1.221 81 H CA -0.636 55.397 56.048 -0.025 0.000 1.121 81 H CB 2.003 31.757 29.762 -0.013 0.000 1.854 81 H HN 0.549 nan 8.280 nan 0.000 0.551 82 H N 1.533 120.567 119.070 -0.061 0.000 2.953 82 H HA 0.410 4.966 4.556 0.000 0.000 0.290 82 H C 0.686 175.985 175.328 -0.048 0.000 1.113 82 H CA 0.085 56.094 56.048 -0.066 0.000 1.454 82 H CB 0.044 29.749 29.762 -0.095 0.000 1.525 82 H HN 1.001 nan 8.280 nan 0.000 0.505 83 G N 5.107 113.993 108.800 0.144 0.000 2.561 83 G HA2 -0.309 3.651 3.960 0.000 0.000 0.289 83 G HA3 -0.309 3.651 3.960 0.000 0.000 0.289 83 G C -1.571 173.292 174.900 -0.062 0.000 1.169 83 G CA 0.097 45.219 45.100 0.036 0.000 0.980 83 G HN 0.587 nan 8.290 nan 0.000 0.550 84 P HA 0.238 nan 4.420 nan 0.000 0.255 84 P C 0.627 177.732 177.300 -0.324 0.000 1.248 84 P CA 0.288 63.036 63.100 -0.587 0.000 0.807 84 P CB 0.051 31.527 31.700 -0.372 0.000 1.150 85 L N 0.795 121.862 121.223 -0.260 0.000 2.281 85 L HA 0.244 4.584 4.340 0.000 0.000 0.285 85 L C 0.535 176.956 176.870 -0.748 0.000 1.074 85 L CA -1.129 53.498 54.840 -0.355 0.000 0.817 85 L CB -0.033 41.895 42.059 -0.219 0.000 1.168 85 L HN -0.060 nan 8.230 nan 0.000 0.434 86 Y N 4.043 123.757 120.300 -0.976 0.000 2.377 86 Y HA 0.166 4.716 4.550 0.000 0.000 0.330 86 Y C 0.641 176.002 175.900 -0.900 0.000 1.108 86 Y CA -0.507 56.916 58.100 -1.129 0.000 1.308 86 Y CB 0.756 38.772 38.460 -0.740 0.000 1.216 86 Y HN 0.484 nan 8.280 nan 0.000 0.518 87 L N 7.011 127.581 121.223 -1.088 0.000 2.592 87 L HA 0.030 4.370 4.340 0.000 0.000 0.227 87 L C -0.183 176.133 176.870 -0.922 0.000 1.127 87 L CA 0.117 54.443 54.840 -0.855 0.000 0.884 87 L CB -0.566 41.213 42.059 -0.467 0.000 1.065 87 L HN 0.897 nan 8.230 nan 0.000 0.457 88 Y N -1.885 117.519 120.300 -1.495 0.000 4.272 88 Y HA -0.215 4.335 4.550 0.000 0.000 0.232 88 Y C -0.136 175.526 175.900 -0.397 0.000 1.149 88 Y CA -0.247 57.306 58.100 -0.911 0.000 1.961 88 Y CB -2.084 36.092 38.460 -0.475 0.000 1.611 88 Y HN 0.021 nan 8.280 nan 0.000 0.682 89 V N -0.613 119.143 119.914 -0.264 0.000 2.925 89 V HA 0.745 4.865 4.120 0.000 0.000 0.311 89 V C 0.106 176.301 176.094 0.169 0.000 1.104 89 V CA -0.387 61.922 62.300 0.015 0.000 0.954 89 V CB 2.433 34.236 31.823 -0.033 0.000 1.022 89 V HN 0.239 nan 8.190 nan 0.000 0.427 90 T N 0.334 115.046 114.554 0.262 0.000 2.942 90 T HA 0.560 4.910 4.350 0.000 0.000 0.289 90 T C 0.617 175.483 174.700 0.276 0.000 1.044 90 T CA -0.527 61.741 62.100 0.281 0.000 1.023 90 T CB 1.735 70.790 68.868 0.310 0.000 1.123 90 T HN 0.404 nan 8.240 nan 0.000 0.512 91 L N 0.566 121.904 121.223 0.192 0.000 2.046 91 L HA -0.022 4.318 4.340 0.000 0.000 0.208 91 L C 2.493 179.528 176.870 0.275 0.000 1.077 91 L CA 1.922 56.838 54.840 0.128 0.000 0.747 91 L CB -1.215 40.725 42.059 -0.199 0.000 0.896 91 L HN 0.799 nan 8.230 nan 0.000 0.432 92 H N -0.385 118.932 119.070 0.412 0.000 2.387 92 H HA -0.179 4.377 4.556 0.000 0.000 0.299 92 H C 2.141 177.610 175.328 0.236 0.000 1.090 92 H CA 1.657 57.916 56.048 0.352 0.000 1.332 92 H CB 0.034 29.957 29.762 0.270 0.000 1.386 92 H HN 0.568 nan 8.280 nan 0.000 0.516 93 E N -0.006 120.417 120.200 0.371 0.000 2.077 93 E HA -0.183 4.167 4.350 0.000 0.000 0.193 93 E C 2.043 178.808 176.600 0.275 0.000 0.989 93 E CA 0.891 57.478 56.400 0.313 0.000 0.800 93 E CB -0.166 29.742 29.700 0.348 0.000 0.746 93 E HN 0.293 nan 8.360 nan 0.000 0.452 94 F N 1.128 121.150 119.950 0.121 0.000 2.113 94 F HA -0.112 4.415 4.527 0.000 0.000 0.297 94 F C 1.921 177.608 175.800 -0.188 0.000 1.103 94 F CA 1.438 59.290 58.000 -0.247 0.000 1.248 94 F CB -0.252 38.447 39.000 -0.502 0.000 0.999 94 F HN -0.008 nan 8.300 nan 0.000 0.475 95 I N 0.682 121.178 120.570 -0.124 0.000 2.264 95 I HA -0.362 3.809 4.170 0.000 0.000 0.248 95 I C 1.977 177.970 176.117 -0.207 0.000 1.111 95 I CA 1.322 62.516 61.300 -0.176 0.000 1.382 95 I CB -0.683 37.426 38.000 0.183 0.000 1.060 95 I HN 0.228 nan 8.210 nan 0.000 0.418 96 N N 0.518 119.181 118.700 -0.062 0.000 2.188 96 N HA -0.153 4.587 4.740 0.000 0.000 0.184 96 N C 1.767 177.213 175.510 -0.106 0.000 1.018 96 N CA 1.059 54.083 53.050 -0.044 0.000 0.858 96 N CB -0.209 38.302 38.487 0.039 0.000 0.989 96 N HN 0.351 nan 8.380 nan 0.000 0.426 97 E N 0.899 120.999 120.200 -0.167 0.000 2.106 97 E HA -0.003 4.347 4.350 0.000 0.000 0.192 97 E C 1.844 178.285 176.600 -0.264 0.000 0.984 97 E CA 0.561 56.869 56.400 -0.153 0.000 0.806 97 E CB -0.206 29.450 29.700 -0.074 0.000 0.750 97 E HN 0.307 nan 8.360 nan 0.000 0.458 98 A N 1.554 124.046 122.820 -0.546 0.000 1.930 98 A HA -0.171 4.149 4.320 0.000 0.000 0.217 98 A C 2.082 179.546 177.584 -0.200 0.000 1.175 98 A CA 1.346 53.088 52.037 -0.491 0.000 0.627 98 A CB -0.252 18.270 19.000 -0.796 0.000 0.815 98 A HN 0.092 nan 8.150 nan 0.000 0.443 99 K N -0.814 119.468 120.400 -0.198 0.000 2.057 99 K HA -0.138 4.183 4.320 0.000 0.000 0.207 99 K C 2.356 178.914 176.600 -0.070 0.000 1.049 99 K CA 1.300 57.513 56.287 -0.123 0.000 0.931 99 K CB -0.155 32.280 32.500 -0.109 0.000 0.714 99 K HN 0.355 nan 8.250 nan 0.000 0.440 100 Q N 0.141 119.913 119.800 -0.047 0.000 2.050 100 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 100 Q C 1.989 177.996 176.000 0.012 0.000 0.980 100 Q CA 1.436 57.230 55.803 -0.015 0.000 0.840 100 Q CB -0.346 28.397 28.738 0.009 0.000 0.898 100 Q HN 0.283 nan 8.270 nan 0.000 0.424 101 F N 0.935 120.823 119.950 -0.103 0.000 2.102 101 F HA -0.178 4.349 4.527 0.000 0.000 0.298 101 F C 2.030 177.783 175.800 -0.079 0.000 1.105 101 F CA 1.121 59.073 58.000 -0.080 0.000 1.239 101 F CB -0.290 38.656 39.000 -0.089 0.000 0.991 101 F HN -0.005 nan 8.300 nan 0.000 0.474 102 L N 0.241 121.422 121.223 -0.071 0.000 2.131 102 L HA -0.214 4.126 4.340 0.000 0.000 0.210 102 L C 2.603 179.358 176.870 -0.192 0.000 1.092 102 L CA 1.486 56.229 54.840 -0.162 0.000 0.759 102 L CB -0.707 41.311 42.059 -0.068 0.000 0.903 102 L HN 0.149 nan 8.230 nan 0.000 0.435 103 K N 0.081 120.393 120.400 -0.147 0.000 2.103 103 K HA -0.163 4.157 4.320 0.000 0.000 0.204 103 K C 1.384 177.892 176.600 -0.154 0.000 1.052 103 K CA 1.464 57.675 56.287 -0.125 0.000 0.945 103 K CB 0.093 32.541 32.500 -0.087 0.000 0.722 103 K HN 0.256 nan 8.250 nan 0.000 0.443 104 D N 0.607 120.891 120.400 -0.194 0.000 2.234 104 D HA -0.051 4.589 4.640 0.000 0.000 0.205 104 D C 0.060 176.188 176.300 -0.287 0.000 0.962 104 D CA 0.791 54.668 54.000 -0.204 0.000 0.855 104 D CB 0.105 40.799 40.800 -0.176 0.000 0.951 104 D HN 0.161 nan 8.370 nan 0.000 0.500 105 N N 0.870 119.307 118.700 -0.437 0.000 2.752 105 N HA 0.106 4.846 4.740 0.000 0.000 0.260 105 N C -2.130 173.173 175.510 -0.345 0.000 1.562 105 N CA -0.874 51.904 53.050 -0.454 0.000 0.788 105 N CB 2.222 40.241 38.487 -0.779 0.000 1.192 105 N HN 0.026 nan 8.380 nan 0.000 0.503 106 P HA -0.126 nan 4.420 nan 0.000 0.228 106 P C 1.217 178.437 177.300 -0.134 0.000 1.151 106 P CA 1.021 64.028 63.100 -0.156 0.000 0.770 106 P CB 0.328 31.957 31.700 -0.118 0.000 0.786 107 S N -2.134 113.477 115.700 -0.148 0.000 2.489 107 S HA -0.009 4.461 4.470 0.000 0.000 0.228 107 S C 0.942 175.456 174.600 -0.144 0.000 0.995 107 S CA 0.122 58.246 58.200 -0.127 0.000 0.934 107 S CB -0.461 62.666 63.200 -0.122 0.000 0.771 107 S HN 0.064 nan 8.310 nan 0.000 0.522 108 E N 0.911 121.016 120.200 -0.159 0.000 2.267 108 E HA 0.560 4.910 4.350 0.000 0.000 0.258 108 E C -0.508 176.058 176.600 -0.056 0.000 1.074 108 E CA -0.284 56.038 56.400 -0.130 0.000 0.915 108 E CB 1.154 30.832 29.700 -0.037 0.000 1.186 108 E HN 0.170 nan 8.360 nan 0.000 0.439 109 T N 0.111 114.653 114.554 -0.021 0.000 2.903 109 T HA 0.537 4.887 4.350 0.000 0.000 0.299 109 T C -1.245 173.513 174.700 0.097 0.000 1.093 109 T CA -0.695 61.422 62.100 0.029 0.000 1.002 109 T CB 0.691 69.571 68.868 0.019 0.000 1.127 109 T HN 0.171 nan 8.240 nan 0.000 0.488 110 I N 4.581 125.226 120.570 0.124 0.000 2.389 110 I HA 0.441 4.611 4.170 0.000 0.000 0.288 110 I C -0.227 176.032 176.117 0.237 0.000 0.999 110 I CA -0.797 60.625 61.300 0.203 0.000 1.129 110 I CB 1.501 39.583 38.000 0.136 0.000 1.288 110 I HN 0.652 nan 8.210 nan 0.000 0.444 111 I N 6.659 127.385 120.570 0.260 0.000 2.315 111 I HA 0.357 4.527 4.170 0.000 0.000 0.291 111 I C 0.171 176.494 176.117 0.345 0.000 1.006 111 I CA -0.202 61.254 61.300 0.261 0.000 1.265 111 I CB 1.271 39.331 38.000 0.100 0.000 1.387 111 I HN 0.455 nan 8.210 nan 0.000 0.475 112 M N 6.647 126.465 119.600 0.364 0.000 2.078 112 M HA 0.304 4.784 4.480 0.000 0.000 0.320 112 M C -0.429 176.009 176.300 0.230 0.000 0.969 112 M CA -0.230 55.254 55.300 0.308 0.000 0.929 112 M CB 1.342 34.178 32.600 0.394 0.000 1.504 112 M HN 0.604 nan 8.290 nan 0.000 0.419 113 S N 4.474 120.269 115.700 0.158 0.000 2.545 113 S HA 0.584 5.054 4.470 0.000 0.000 0.275 113 S C -0.992 173.613 174.600 0.008 0.000 1.299 113 S CA -0.610 57.660 58.200 0.118 0.000 1.048 113 S CB 0.779 64.063 63.200 0.139 0.000 0.938 113 S HN 0.708 nan 8.310 nan 0.000 0.496 114 L N 4.972 126.186 121.223 -0.015 0.000 2.406 114 L HA 0.666 5.006 4.340 0.000 0.000 0.272 114 L C -0.811 176.054 176.870 -0.009 0.000 0.980 114 L CA -0.141 54.662 54.840 -0.061 0.000 0.831 114 L CB 1.577 43.516 42.059 -0.201 0.000 1.253 114 L HN 0.776 nan 8.230 nan 0.000 0.406 115 K N 3.932 124.279 120.400 -0.088 0.000 2.422 115 K HA 0.411 4.731 4.320 0.000 0.000 0.251 115 K C -1.134 175.256 176.600 -0.350 0.000 0.933 115 K CA -0.868 55.297 56.287 -0.203 0.000 0.798 115 K CB 1.820 34.154 32.500 -0.277 0.000 1.238 115 K HN 0.627 nan 8.250 nan 0.000 0.428 116 K N 2.832 122.824 120.400 -0.681 0.000 2.349 116 K HA -0.020 4.300 4.320 0.000 0.000 0.289 116 K C 0.252 176.587 176.600 -0.441 0.000 1.064 116 K CA 0.236 55.928 56.287 -0.991 0.000 0.947 116 K CB 0.960 32.724 32.500 -1.225 0.000 1.007 116 K HN 0.602 nan 8.250 nan 0.000 0.478 117 E N 3.764 123.807 120.200 -0.260 0.000 2.307 117 E HA 0.020 4.370 4.350 0.000 0.000 0.195 117 E C -1.131 175.484 176.600 0.025 0.000 0.975 117 E CA 0.531 56.874 56.400 -0.095 0.000 0.878 117 E CB 0.206 29.904 29.700 -0.003 0.000 0.845 117 E HN 0.569 nan 8.360 nan 0.000 0.488 118 Y N -0.249 119.915 120.300 -0.227 0.000 2.571 118 Y HA 0.359 4.909 4.550 0.000 0.000 0.341 118 Y C -1.039 174.738 175.900 -0.204 0.000 1.076 118 Y CA -1.605 56.368 58.100 -0.211 0.000 1.029 118 Y CB 1.473 39.756 38.460 -0.296 0.000 1.308 118 Y HN -0.201 nan 8.280 nan 0.000 0.461 119 E N 2.425 122.296 120.200 -0.548 0.000 2.437 119 E HA 0.056 4.406 4.350 0.000 0.000 0.263 119 E C -0.823 175.662 176.600 -0.192 0.000 1.030 119 E CA 0.263 56.449 56.400 -0.357 0.000 0.934 119 E CB 0.326 29.781 29.700 -0.409 0.000 0.943 119 E HN 0.423 nan 8.360 nan 0.000 0.444 120 D N 3.336 123.675 120.400 -0.101 0.000 2.419 120 D HA -0.027 4.613 4.640 0.000 0.000 0.236 120 D C 0.348 176.629 176.300 -0.032 0.000 1.165 120 D CA 0.562 54.545 54.000 -0.028 0.000 0.882 120 D CB 0.282 41.084 40.800 0.003 0.000 1.201 120 D HN 0.468 nan 8.370 nan 0.000 0.443 121 M N 0.935 120.532 119.600 -0.005 0.000 2.242 121 M HA 0.071 4.551 4.480 0.000 0.000 0.344 121 M C 0.794 177.090 176.300 -0.006 0.000 1.140 121 M CA -0.272 55.027 55.300 -0.001 0.000 1.160 121 M CB 0.607 33.210 32.600 0.005 0.000 1.491 121 M HN 0.158 nan 8.290 nan 0.000 0.459 122 K N 0.817 121.212 120.400 -0.008 0.000 2.326 122 K HA 0.430 4.750 4.320 0.000 0.000 0.275 122 K C 0.704 177.302 176.600 -0.003 0.000 1.018 122 K CA 0.170 56.452 56.287 -0.008 0.000 0.962 122 K CB 0.303 32.797 32.500 -0.010 0.000 0.953 122 K HN 0.936 nan 8.250 nan 0.000 0.475 123 G N 0.550 109.349 108.800 -0.002 0.000 2.184 123 G HA2 -0.199 3.761 3.960 0.000 0.000 0.206 123 G HA3 -0.199 3.761 3.960 0.000 0.000 0.206 123 G C 0.119 175.022 174.900 0.004 0.000 0.995 123 G CA -0.222 44.879 45.100 0.001 0.000 0.651 123 G HN 0.980 nan 8.290 nan 0.000 0.511 124 A N 0.476 123.299 122.820 0.005 0.000 2.401 124 A HA 0.674 4.994 4.320 0.000 0.000 0.259 124 A C 1.147 178.736 177.584 0.008 0.000 1.103 124 A CA 1.112 53.155 52.037 0.010 0.000 0.789 124 A CB 0.572 19.581 19.000 0.014 0.000 1.035 124 A HN 0.622 nan 8.150 nan 0.000 0.491 125 E N 2.445 122.651 120.200 0.009 0.000 2.047 125 E HA -0.014 4.337 4.350 0.000 0.000 0.191 125 E C 1.018 177.623 176.600 0.008 0.000 0.987 125 E CA 1.257 57.661 56.400 0.007 0.000 0.799 125 E CB -0.041 29.663 29.700 0.006 0.000 0.752 125 E HN 0.784 nan 8.360 nan 0.000 0.449 126 G N -0.195 108.611 108.800 0.009 0.000 3.119 126 G HA2 0.407 4.367 3.960 0.000 0.000 0.206 126 G HA3 0.407 4.367 3.960 0.000 0.000 0.206 126 G C -0.593 174.318 174.900 0.018 0.000 1.313 126 G CA -0.016 45.090 45.100 0.011 0.000 1.010 126 G HN 0.316 nan 8.290 nan 0.000 0.578 127 S N -1.512 114.202 115.700 0.024 0.000 2.745 127 S HA 0.450 4.920 4.470 0.000 0.000 0.292 127 S C 0.960 175.595 174.600 0.058 0.000 1.133 127 S CA -0.400 57.830 58.200 0.049 0.000 0.998 127 S CB 1.374 64.608 63.200 0.056 0.000 1.087 127 S HN 0.533 nan 8.310 nan 0.000 0.551 128 F N 1.978 121.888 119.950 -0.066 0.000 2.095 128 F HA -0.120 4.407 4.527 0.000 0.000 0.298 128 F C 2.670 178.374 175.800 -0.161 0.000 1.104 128 F CA 2.324 60.255 58.000 -0.115 0.000 1.232 128 F CB -0.683 38.228 39.000 -0.149 0.000 0.987 128 F HN 0.739 nan 8.300 nan 0.000 0.475 129 S N -0.350 115.386 115.700 0.061 0.000 2.368 129 S HA -0.201 4.269 4.470 0.000 0.000 0.224 129 S C 2.254 176.826 174.600 -0.046 0.000 1.029 129 S CA 1.174 59.334 58.200 -0.067 0.000 0.988 129 S CB -1.322 61.966 63.200 0.146 0.000 0.838 129 S HN 0.554 nan 8.310 nan 0.000 0.462 130 S N 1.671 117.368 115.700 -0.005 0.000 2.383 130 S HA -0.117 4.353 4.470 0.000 0.000 0.227 130 S C 1.923 176.503 174.600 -0.034 0.000 1.026 130 S CA 1.527 59.725 58.200 -0.004 0.000 0.981 130 S CB -1.576 61.631 63.200 0.012 0.000 0.818 130 S HN 0.568 nan 8.310 nan 0.000 0.472 131 T N 1.755 116.276 114.554 -0.054 0.000 2.737 131 T HA 0.030 4.380 4.350 0.000 0.000 0.265 131 T C 1.319 176.012 174.700 -0.012 0.000 1.038 131 T CA 1.391 63.470 62.100 -0.036 0.000 1.144 131 T CB -0.591 68.248 68.868 -0.049 0.000 0.866 131 T HN 0.484 nan 8.240 nan 0.000 0.434 132 F N 2.339 122.113 119.950 -0.293 0.000 2.102 132 F HA -0.056 4.471 4.527 0.000 0.000 0.298 132 F C 2.203 177.958 175.800 -0.075 0.000 1.105 132 F CA 1.313 59.124 58.000 -0.316 0.000 1.239 132 F CB -0.360 38.183 39.000 -0.761 0.000 0.991 132 F HN 0.172 nan 8.300 nan 0.000 0.474 133 E N 0.031 120.009 120.200 -0.369 0.000 2.152 133 E HA -0.207 4.143 4.350 0.000 0.000 0.192 133 E C 2.070 178.585 176.600 -0.143 0.000 0.983 133 E CA 1.082 57.306 56.400 -0.294 0.000 0.818 133 E CB -0.216 29.453 29.700 -0.052 0.000 0.758 133 E HN 0.449 nan 8.360 nan 0.000 0.467 134 K N 0.615 120.958 120.400 -0.095 0.000 2.137 134 K HA -0.024 4.296 4.320 0.000 0.000 0.202 134 K C 1.398 177.952 176.600 -0.077 0.000 1.052 134 K CA 0.794 57.046 56.287 -0.058 0.000 0.961 134 K CB 0.317 32.798 32.500 -0.032 0.000 0.741 134 K HN -0.049 nan 8.250 nan 0.000 0.452 135 N N -0.827 117.825 118.700 -0.081 0.000 2.282 135 N HA 0.037 4.777 4.740 0.000 0.000 0.185 135 N C 0.292 175.586 175.510 -0.360 0.000 1.099 135 N CA 0.578 53.519 53.050 -0.182 0.000 0.878 135 N CB 0.489 38.856 38.487 -0.201 0.000 0.993 135 N HN 0.231 nan 8.380 nan 0.000 0.481 136 Y N -1.789 118.373 120.300 -0.231 0.000 2.846 136 Y HA 0.228 4.778 4.550 0.000 0.000 0.258 136 Y C 1.507 177.253 175.900 -0.257 0.000 1.077 136 Y CA -0.597 57.391 58.100 -0.186 0.000 1.270 136 Y CB -0.508 37.805 38.460 -0.246 0.000 1.476 136 Y HN -0.178 nan 8.280 nan 0.000 0.460 137 F N 1.560 121.026 119.950 -0.807 0.000 2.250 137 F HA -0.159 4.368 4.527 0.000 0.000 0.301 137 F C 2.220 177.889 175.800 -0.220 0.000 1.077 137 F CA 1.205 58.712 58.000 -0.821 0.000 1.348 137 F CB -0.339 38.100 39.000 -0.935 0.000 1.040 137 F HN -0.064 nan 8.300 nan 0.000 0.509 138 V N -2.245 117.574 119.914 -0.158 0.000 2.759 138 V HA -0.159 3.962 4.120 0.000 0.000 0.256 138 V C 1.013 177.061 176.094 -0.076 0.000 1.080 138 V CA 1.089 63.310 62.300 -0.132 0.000 1.101 138 V CB -1.057 30.724 31.823 -0.071 0.000 0.698 138 V HN 0.197 nan 8.190 nan 0.000 0.477 139 D N 1.852 122.273 120.400 0.034 0.000 2.493 139 D HA 0.059 4.699 4.640 0.000 0.000 0.240 139 D C -1.532 174.798 176.300 0.050 0.000 1.142 139 D CA -1.422 52.630 54.000 0.086 0.000 0.872 139 D CB 1.758 42.682 40.800 0.207 0.000 1.173 139 D HN 0.177 nan 8.370 nan 0.000 0.467 140 P HA -0.108 nan 4.420 nan 0.000 0.223 140 P C 1.451 178.722 177.300 -0.049 0.000 1.144 140 P CA 0.276 63.354 63.100 -0.038 0.000 0.783 140 P CB 0.164 31.840 31.700 -0.039 0.000 0.771 141 I N -1.675 118.847 120.570 -0.081 0.000 2.454 141 I HA -0.121 4.049 4.170 0.000 0.000 0.254 141 I C 0.492 176.473 176.117 -0.226 0.000 1.156 141 I CA 0.692 61.880 61.300 -0.187 0.000 1.433 141 I CB -0.581 37.238 38.000 -0.302 0.000 1.082 141 I HN -0.262 nan 8.210 nan 0.000 0.432 142 F N 0.950 120.872 119.950 -0.046 0.000 2.438 142 F HA 0.261 4.788 4.527 0.000 0.000 0.356 142 F C 0.275 176.024 175.800 -0.085 0.000 1.099 142 F CA -0.783 57.200 58.000 -0.029 0.000 1.185 142 F CB 0.336 39.261 39.000 -0.125 0.000 1.115 142 F HN -0.181 nan 8.300 nan 0.000 0.526 143 L N 5.555 126.894 121.223 0.192 0.000 2.513 143 L HA 0.094 4.435 4.340 0.000 0.000 0.272 143 L C 0.756 177.701 176.870 0.126 0.000 1.187 143 L CA 0.286 55.197 54.840 0.118 0.000 0.895 143 L CB 0.322 42.454 42.059 0.123 0.000 1.147 143 L HN 0.457 nan 8.230 nan 0.000 0.483 144 K N 2.551 122.983 120.400 0.054 0.000 2.358 144 K HA 0.179 4.499 4.320 0.000 0.000 0.197 144 K C 0.354 177.011 176.600 0.094 0.000 1.025 144 K CA 0.446 56.772 56.287 0.065 0.000 1.104 144 K CB -0.305 32.187 32.500 -0.014 0.000 0.855 144 K HN 0.827 nan 8.250 nan 0.000 0.531 145 T N -1.939 112.659 114.554 0.074 0.000 2.927 145 T HA 0.503 4.853 4.350 0.000 0.000 0.281 145 T C 0.427 175.154 174.700 0.046 0.000 0.998 145 T CA -0.695 61.440 62.100 0.057 0.000 1.019 145 T CB 2.205 71.096 68.868 0.038 0.000 1.061 145 T HN -0.000 nan 8.240 nan 0.000 0.518 146 E N -0.161 120.060 120.200 0.035 0.000 4.087 146 E HA 0.628 4.978 4.350 0.000 0.000 0.195 146 E C 0.758 177.363 176.600 0.009 0.000 0.963 146 E CA -0.921 55.484 56.400 0.009 0.000 1.167 146 E CB -0.110 29.617 29.700 0.045 0.000 1.838 146 E HN 1.062 nan 8.360 nan 0.000 0.390 147 G N 1.463 110.285 108.800 0.038 0.000 2.601 147 G HA2 -0.295 3.666 3.960 0.000 0.000 0.252 147 G HA3 -0.295 3.666 3.960 0.000 0.000 0.252 147 G C -0.235 174.716 174.900 0.084 0.000 1.294 147 G CA 0.170 45.304 45.100 0.058 0.000 0.912 147 G HN 0.403 nan 8.290 nan 0.000 0.574 148 N N 0.990 119.748 118.700 0.098 0.000 3.124 148 N HA 0.334 5.074 4.740 0.000 0.000 0.284 148 N C 0.903 176.498 175.510 0.142 0.000 1.209 148 N CA -0.277 52.861 53.050 0.148 0.000 1.149 148 N CB -0.890 37.664 38.487 0.111 0.000 1.434 148 N HN 0.586 nan 8.380 nan 0.000 0.529 149 I N 1.609 122.249 120.570 0.118 0.000 3.089 149 I HA -0.263 3.907 4.170 0.000 0.000 0.321 149 I C 0.892 177.100 176.117 0.152 0.000 1.222 149 I CA 0.893 62.245 61.300 0.086 0.000 1.452 149 I CB 0.159 38.148 38.000 -0.018 0.000 1.321 149 I HN 0.198 nan 8.210 nan 0.000 0.539 150 K N 5.400 125.866 120.400 0.109 0.000 2.118 150 K HA 0.182 4.502 4.320 0.000 0.000 0.267 150 K C 0.765 177.425 176.600 0.100 0.000 0.991 150 K CA -0.856 55.497 56.287 0.110 0.000 0.916 150 K CB 1.489 34.037 32.500 0.080 0.000 1.041 150 K HN 0.382 nan 8.250 nan 0.000 0.455 151 L N 2.990 124.273 121.223 0.100 0.000 2.043 151 L HA -0.147 4.193 4.340 0.000 0.000 0.212 151 L C 1.893 178.785 176.870 0.038 0.000 1.075 151 L CA 2.350 57.231 54.840 0.068 0.000 0.752 151 L CB -1.018 41.074 42.059 0.056 0.000 0.891 151 L HN 0.955 nan 8.230 nan 0.000 0.432 152 G N -1.084 107.738 108.800 0.036 0.000 2.469 152 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 152 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 152 G C 1.298 176.209 174.900 0.018 0.000 1.150 152 G CA 0.991 46.103 45.100 0.021 0.000 0.763 152 G HN 0.496 nan 8.290 nan 0.000 0.561 153 D N 0.581 120.999 120.400 0.030 0.000 2.277 153 D HA 0.092 4.732 4.640 0.000 0.000 0.208 153 D C 2.630 178.947 176.300 0.028 0.000 0.962 153 D CA 0.892 54.908 54.000 0.027 0.000 0.865 153 D CB 0.006 40.826 40.800 0.033 0.000 0.939 153 D HN 0.363 nan 8.370 nan 0.000 0.510 154 A N 0.807 123.649 122.820 0.037 0.000 2.081 154 A HA 0.002 4.322 4.320 0.000 0.000 0.214 154 A C 1.159 178.752 177.584 0.016 0.000 1.158 154 A CA 0.005 52.067 52.037 0.041 0.000 0.724 154 A CB -0.072 18.970 19.000 0.070 0.000 0.826 154 A HN 0.049 nan 8.150 nan 0.000 0.463 155 R N -0.538 119.960 120.500 -0.004 0.000 2.537 155 R HA 0.256 4.596 4.340 0.000 0.000 0.281 155 R C 1.243 177.522 176.300 -0.035 0.000 0.988 155 R CA 0.783 56.865 56.100 -0.030 0.000 1.077 155 R CB -0.158 30.118 30.300 -0.040 0.000 0.932 155 R HN 0.701 nan 8.270 nan 0.000 0.409 156 G N 1.947 110.718 108.800 -0.049 0.000 2.184 156 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 156 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 156 G C -0.083 174.783 174.900 -0.056 0.000 0.975 156 G CA 0.524 45.588 45.100 -0.060 0.000 0.642 156 G HN 0.535 nan 8.290 nan 0.000 0.536 157 K N -0.743 119.635 120.400 -0.036 0.000 2.395 157 K HA 0.759 5.079 4.320 0.000 0.000 0.245 157 K C -0.344 176.241 176.600 -0.024 0.000 1.017 157 K CA -1.131 55.130 56.287 -0.044 0.000 0.852 157 K CB 1.940 34.434 32.500 -0.010 0.000 1.311 157 K HN 0.095 nan 8.250 nan 0.000 0.452 158 I N 1.876 122.406 120.570 -0.066 0.000 2.336 158 I HA 0.183 4.353 4.170 0.000 0.000 0.292 158 I C -0.580 175.667 176.117 0.218 0.000 0.991 158 I CA -1.017 60.291 61.300 0.012 0.000 1.227 158 I CB 1.646 39.510 38.000 -0.227 0.000 1.366 158 I HN 0.133 nan 8.210 nan 0.000 0.466 159 V N 7.284 127.360 119.914 0.270 0.000 2.350 159 V HA 0.211 4.331 4.120 0.000 0.000 0.276 159 V C 0.021 176.370 176.094 0.425 0.000 1.028 159 V CA -0.612 61.879 62.300 0.317 0.000 0.860 159 V CB 1.405 33.380 31.823 0.254 0.000 0.990 159 V HN 0.417 nan 8.190 nan 0.000 0.453 160 L N 6.221 127.738 121.223 0.490 0.000 2.380 160 L HA 0.480 4.820 4.340 0.000 0.000 0.273 160 L C -0.515 176.593 176.870 0.396 0.000 1.138 160 L CA 0.101 55.213 54.840 0.454 0.000 0.832 160 L CB 1.146 43.469 42.059 0.440 0.000 1.124 160 L HN 0.608 nan 8.230 nan 0.000 0.454 161 L N 5.391 126.826 121.223 0.353 0.000 2.353 161 L HA 0.434 4.774 4.340 0.000 0.000 0.270 161 L C -0.623 176.324 176.870 0.128 0.000 1.003 161 L CA -0.311 54.746 54.840 0.362 0.000 0.862 161 L CB 0.682 42.988 42.059 0.412 0.000 1.221 161 L HN 0.564 nan 8.230 nan 0.000 0.430 162 K N 5.134 125.526 120.400 -0.012 0.000 2.349 162 K HA 0.287 4.608 4.320 0.000 0.000 0.289 162 K C 0.234 176.610 176.600 -0.373 0.000 1.064 162 K CA 0.117 56.200 56.287 -0.340 0.000 0.947 162 K CB 0.657 32.780 32.500 -0.628 0.000 1.007 162 K HN 0.491 nan 8.250 nan 0.000 0.478 163 R N 2.895 123.214 120.500 -0.301 0.000 2.700 163 R HA 0.105 4.445 4.340 0.000 0.000 0.377 163 R C -0.898 175.273 176.300 -0.216 0.000 1.130 163 R CA -0.359 55.555 56.100 -0.311 0.000 1.055 163 R CB 0.211 30.297 30.300 -0.357 0.000 1.387 163 R HN 0.567 nan 8.270 nan 0.000 0.580 164 Y N -2.296 117.900 120.300 -0.175 0.000 2.545 164 Y HA 0.623 5.173 4.550 0.000 0.000 0.348 164 Y C -0.188 175.666 175.900 -0.076 0.000 1.002 164 Y CA -1.600 56.413 58.100 -0.145 0.000 1.039 164 Y CB 0.893 39.315 38.460 -0.063 0.000 1.271 164 Y HN -0.082 nan 8.280 nan 0.000 0.467 165 S N -0.298 115.472 115.700 0.116 0.000 2.713 165 S HA 0.668 5.138 4.470 0.000 0.000 0.283 165 S C 0.864 175.573 174.600 0.182 0.000 1.161 165 S CA -0.355 57.888 58.200 0.070 0.000 0.999 165 S CB 0.841 64.058 63.200 0.030 0.000 1.039 165 S HN 2.237 nan 8.310 nan 0.000 0.548 166 G N -0.003 108.862 108.800 0.108 0.000 2.143 166 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 166 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 166 G C 0.186 175.177 174.900 0.151 0.000 0.981 166 G CA 0.243 45.415 45.100 0.119 0.000 0.665 166 G HN 1.318 nan 8.290 nan 0.000 0.528 167 S N -0.461 115.338 115.700 0.164 0.000 2.558 167 S HA 0.295 4.766 4.470 0.000 0.000 0.288 167 S C 1.081 175.742 174.600 0.102 0.000 1.318 167 S CA 0.861 59.166 58.200 0.175 0.000 1.056 167 S CB 0.460 63.700 63.200 0.068 0.000 0.853 167 S HN 0.496 nan 8.310 nan 0.000 0.505 168 N N 1.887 120.648 118.700 0.102 0.000 2.240 168 N HA 0.127 4.867 4.740 0.000 0.000 0.240 168 N C -1.217 174.351 175.510 0.096 0.000 1.277 168 N CA -0.106 52.994 53.050 0.083 0.000 0.873 168 N CB 0.189 38.719 38.487 0.072 0.000 1.222 168 N HN 0.543 nan 8.380 nan 0.000 0.507 169 E N 0.931 121.201 120.200 0.116 0.000 2.272 169 E HA 0.169 4.520 4.350 0.000 0.000 0.269 169 E C -0.620 176.106 176.600 0.211 0.000 0.877 169 E CA -0.432 56.083 56.400 0.191 0.000 0.755 169 E CB 2.082 31.977 29.700 0.324 0.000 1.192 169 E HN 0.194 nan 8.360 nan 0.000 0.422 170 S N 0.605 116.438 115.700 0.222 0.000 2.601 170 S HA 0.832 5.302 4.470 0.000 0.000 0.271 170 S C 0.438 175.233 174.600 0.325 0.000 1.305 170 S CA 0.084 58.405 58.200 0.202 0.000 1.022 170 S CB 1.401 64.682 63.200 0.135 0.000 0.940 170 S HN 0.765 nan 8.310 nan 0.000 0.525 171 G N -0.252 108.709 108.800 0.269 0.000 2.397 171 G HA2 0.534 4.494 3.960 0.000 0.000 0.453 171 G HA3 0.534 4.494 3.960 0.000 0.000 0.453 171 G C 0.137 175.206 174.900 0.281 0.000 1.579 171 G CA -0.168 45.135 45.100 0.338 0.000 0.906 171 G HN 2.312 nan 8.290 nan 0.000 0.675 172 G N 0.287 109.181 108.800 0.158 0.000 2.553 172 G HA2 0.122 4.082 3.960 0.000 0.000 0.242 172 G HA3 0.122 4.082 3.960 0.000 0.000 0.242 172 G C -0.324 174.530 174.900 -0.077 0.000 1.277 172 G CA 0.292 45.419 45.100 0.044 0.000 0.910 172 G HN 1.768 nan 8.290 nan 0.000 0.576 173 Y N 2.007 122.437 120.300 0.217 0.000 2.341 173 Y HA 0.442 4.992 4.550 0.000 0.000 0.340 173 Y C 1.175 177.161 175.900 0.143 0.000 0.997 173 Y CA -0.816 57.409 58.100 0.208 0.000 1.149 173 Y CB 0.923 39.554 38.460 0.285 0.000 1.171 173 Y HN 0.491 nan 8.280 nan 0.000 0.494 174 N N 1.784 120.648 118.700 0.274 0.000 2.371 174 N HA -0.070 4.670 4.740 0.000 0.000 0.243 174 N C -0.175 175.410 175.510 0.125 0.000 1.287 174 N CA -0.131 53.005 53.050 0.144 0.000 0.911 174 N CB 0.390 38.959 38.487 0.138 0.000 1.142 174 N HN 0.673 nan 8.380 nan 0.000 0.451 175 N N -0.160 118.511 118.700 -0.049 0.000 2.508 175 N HA 0.251 4.991 4.740 0.000 0.000 0.264 175 N C -1.291 174.240 175.510 0.034 0.000 1.216 175 N CA -0.016 52.934 53.050 -0.167 0.000 0.943 175 N CB 0.236 38.581 38.487 -0.237 0.000 1.113 175 N HN 0.381 nan 8.380 nan 0.000 0.447 176 F N 0.427 120.444 119.950 0.111 0.000 2.662 176 F HA 0.385 4.912 4.527 0.000 0.000 0.312 176 F C -1.221 174.682 175.800 0.172 0.000 1.113 176 F CA -1.545 56.533 58.000 0.130 0.000 0.951 176 F CB 0.247 39.319 39.000 0.121 0.000 1.344 176 F HN 0.345 nan 8.300 nan 0.000 0.462 177 Y N 3.196 123.667 120.300 0.285 0.000 2.677 177 Y HA 0.113 4.662 4.550 -0.000 0.000 0.335 177 Y C -0.804 175.155 175.900 0.100 0.000 1.162 177 Y CA -0.884 57.286 58.100 0.118 0.000 1.483 177 Y CB 0.342 38.814 38.460 0.019 0.000 1.209 177 Y HN 0.718 nan 8.280 nan 0.000 0.528 178 W N 11.788 132.742 121.300 -0.578 0.000 2.406 178 W HA 0.360 5.020 4.660 0.001 0.000 0.308 178 W C -2.625 173.323 176.519 -0.950 0.000 0.965 178 W CA -2.887 53.998 57.345 -0.766 0.000 1.589 178 W CB 0.659 29.987 29.460 -0.220 0.000 1.417 178 W HN 0.547 nan 8.180 nan 0.000 0.415 179 P HA -0.071 nan 4.420 nan 0.000 0.267 179 P C -0.365 176.914 177.300 -0.035 0.000 1.200 179 P CA 0.427 63.150 63.100 -0.628 0.000 0.772 179 P CB 1.264 32.587 31.700 -0.628 0.000 0.855 180 D N 1.912 122.365 120.400 0.088 0.000 2.348 180 D HA 0.036 4.676 4.640 0.000 0.000 0.253 180 D C 0.568 176.982 176.300 0.190 0.000 1.161 180 D CA 0.099 54.228 54.000 0.215 0.000 0.876 180 D CB -0.277 40.633 40.800 0.183 0.000 1.160 180 D HN 0.364 nan 8.370 nan 0.000 0.459 181 N N 2.218 121.085 118.700 0.278 0.000 2.714 181 N HA -0.224 4.516 4.740 0.000 0.000 0.253 181 N C -1.475 174.072 175.510 0.061 0.000 1.024 181 N CA 1.288 54.358 53.050 0.032 0.000 0.726 181 N CB -0.615 37.709 38.487 -0.271 0.000 0.908 181 N HN 0.654 nan 8.380 nan 0.000 0.542 182 E N -1.268 119.028 120.200 0.160 0.000 2.460 182 E HA 0.459 4.809 4.350 0.000 0.000 0.277 182 E C -0.956 175.742 176.600 0.164 0.000 1.010 182 E CA -0.913 55.573 56.400 0.144 0.000 0.838 182 E CB 1.186 30.979 29.700 0.156 0.000 1.448 182 E HN 0.072 nan 8.360 nan 0.000 0.462 183 T N 1.653 116.264 114.554 0.096 0.000 2.770 183 T HA 0.567 4.917 4.350 0.000 0.000 0.283 183 T C -1.134 173.584 174.700 0.030 0.000 0.988 183 T CA -0.532 61.553 62.100 -0.025 0.000 0.957 183 T CB -0.075 68.774 68.868 -0.032 0.000 0.930 183 T HN 0.364 nan 8.240 nan 0.000 0.443 184 F N -0.011 119.865 119.950 -0.123 0.000 2.650 184 F HA 0.898 5.425 4.527 -0.000 0.000 0.320 184 F C -0.639 175.062 175.800 -0.164 0.000 1.091 184 F CA -1.068 56.851 58.000 -0.135 0.000 0.962 184 F CB 1.323 40.214 39.000 -0.182 0.000 1.363 184 F HN 0.255 nan 8.300 nan 0.000 0.482 185 T N 0.732 115.345 114.554 0.098 0.000 2.921 185 T HA 0.622 4.972 4.350 0.000 0.000 0.297 185 T C -0.773 173.932 174.700 0.008 0.000 1.013 185 T CA -0.440 61.629 62.100 -0.052 0.000 0.990 185 T CB 1.832 70.664 68.868 -0.061 0.000 1.023 185 T HN 1.054 nan 8.240 nan 0.000 0.447 186 T N 0.956 115.437 114.554 -0.121 0.000 2.606 186 T HA 0.782 5.132 4.350 0.000 0.000 0.280 186 T C -1.211 173.330 174.700 -0.266 0.000 1.074 186 T CA -0.188 61.838 62.100 -0.124 0.000 1.140 186 T CB 1.139 69.982 68.868 -0.041 0.000 1.631 186 T HN 0.826 nan 8.240 nan 0.000 0.464 187 T N -0.830 113.586 114.554 -0.231 0.000 2.916 187 T HA 0.802 5.152 4.350 0.000 0.000 0.292 187 T C -1.127 173.444 174.700 -0.216 0.000 1.055 187 T CA -0.701 61.257 62.100 -0.237 0.000 1.009 187 T CB 1.424 70.218 68.868 -0.124 0.000 1.118 187 T HN 0.763 nan 8.240 nan 0.000 0.497 188 V N 1.546 121.362 119.914 -0.162 0.000 2.971 188 V HA 0.555 4.675 4.120 0.000 0.000 0.309 188 V C -0.854 175.293 176.094 0.088 0.000 1.130 188 V CA -0.718 61.594 62.300 0.022 0.000 0.964 188 V CB 1.591 33.436 31.823 0.038 0.000 1.029 188 V HN 1.076 nan 8.190 nan 0.000 0.427 189 N N 3.881 122.675 118.700 0.157 0.000 2.708 189 N HA -0.202 4.538 4.740 0.000 0.000 0.249 189 N C 0.818 176.374 175.510 0.076 0.000 1.097 189 N CA 1.449 54.579 53.050 0.133 0.000 0.710 189 N CB -0.688 37.907 38.487 0.181 0.000 1.032 189 N HN 0.894 nan 8.380 nan 0.000 0.551 190 Q N -3.068 116.763 119.800 0.052 0.000 2.234 190 Q HA -0.315 4.025 4.340 0.000 0.000 0.178 190 Q C 0.566 176.569 176.000 0.005 0.000 2.907 190 Q CA 2.439 58.259 55.803 0.027 0.000 0.208 190 Q CB -1.720 27.038 28.738 0.034 0.000 0.209 190 Q HN 0.989 nan 8.270 nan 0.000 0.389 191 N N 0.277 118.985 118.700 0.013 0.000 2.376 191 N HA 0.396 5.136 4.740 0.000 0.000 0.249 191 N C -0.594 174.902 175.510 -0.023 0.000 1.140 191 N CA -0.184 52.864 53.050 -0.003 0.000 0.870 191 N CB 0.830 39.325 38.487 0.014 0.000 1.124 191 N HN -0.007 nan 8.380 nan 0.000 0.505 192 V N 1.090 120.971 119.914 -0.055 0.000 2.569 192 V HA 0.243 4.363 4.120 0.000 0.000 0.301 192 V C -0.949 174.994 176.094 -0.253 0.000 1.044 192 V CA -0.982 61.248 62.300 -0.117 0.000 0.874 192 V CB 1.569 33.363 31.823 -0.048 0.000 1.002 192 V HN 0.322 nan 8.190 nan 0.000 0.424 193 N N 2.580 121.046 118.700 -0.391 0.000 2.455 193 N HA 0.598 5.338 4.740 0.000 0.000 0.280 193 N C -0.827 174.163 175.510 -0.866 0.000 1.055 193 N CA -0.275 52.398 53.050 -0.628 0.000 0.961 193 N CB 2.269 40.282 38.487 -0.791 0.000 1.121 193 N HN 0.505 nan 8.380 nan 0.000 0.476 194 V N 1.968 121.437 119.914 -0.742 0.000 2.588 194 V HA 0.583 4.703 4.120 0.000 0.000 0.304 194 V C -0.887 174.841 176.094 -0.610 0.000 1.042 194 V CA -0.212 61.658 62.300 -0.717 0.000 0.877 194 V CB 1.877 33.255 31.823 -0.743 0.000 0.996 194 V HN 0.684 nan 8.190 nan 0.000 0.425 195 T N 6.003 120.232 114.554 -0.541 0.000 2.812 195 T HA 0.675 5.025 4.350 0.000 0.000 0.282 195 T C -0.851 173.542 174.700 -0.513 0.000 0.990 195 T CA -0.340 61.502 62.100 -0.429 0.000 0.960 195 T CB 1.489 70.269 68.868 -0.147 0.000 0.948 195 T HN 0.596 nan 8.240 nan 0.000 0.438 196 V N 3.728 123.119 119.914 -0.871 0.000 2.588 196 V HA 0.512 4.632 4.120 0.000 0.000 0.304 196 V C -0.412 175.312 176.094 -0.617 0.000 1.042 196 V CA -0.863 60.925 62.300 -0.853 0.000 0.877 196 V CB 1.966 32.909 31.823 -1.467 0.000 0.996 196 V HN 0.709 nan 8.190 nan 0.000 0.425 197 Q N 3.459 123.145 119.800 -0.189 0.000 2.425 197 Q HA 0.344 4.684 4.340 0.000 0.000 0.254 197 Q C -1.354 174.725 176.000 0.132 0.000 1.032 197 Q CA -0.128 55.651 55.803 -0.039 0.000 0.798 197 Q CB 1.376 30.121 28.738 0.012 0.000 1.210 197 Q HN 0.862 nan 8.270 nan 0.000 0.491 198 D N 3.531 123.991 120.400 0.099 0.000 2.861 198 D HA 0.165 4.805 4.640 0.000 0.000 0.357 198 D C -0.860 175.554 176.300 0.189 0.000 1.250 198 D CA -0.192 53.892 54.000 0.140 0.000 0.802 198 D CB 0.281 41.181 40.800 0.166 0.000 1.141 198 D HN 0.294 nan 8.370 nan 0.000 0.489 199 K N 1.734 122.203 120.400 0.114 0.000 2.187 199 K HA 0.087 4.407 4.320 0.000 0.000 0.242 199 K C 0.512 177.124 176.600 0.021 0.000 1.179 199 K CA -0.425 55.882 56.287 0.034 0.000 1.097 199 K CB -0.077 32.424 32.500 0.002 0.000 1.634 199 K HN 0.427 nan 8.250 nan 0.000 0.335 200 Y N 1.072 121.381 120.300 0.015 0.000 2.571 200 Y HA -0.074 4.476 4.550 0.000 0.000 0.294 200 Y C 0.870 176.797 175.900 0.046 0.000 1.141 200 Y CA 0.499 58.605 58.100 0.010 0.000 1.308 200 Y CB -0.098 38.359 38.460 -0.005 0.000 1.002 200 Y HN 0.191 nan 8.280 nan 0.000 0.551 201 K N 0.730 120.882 120.400 -0.413 0.000 2.592 201 K HA 0.400 4.720 4.320 0.000 0.000 0.203 201 K C -0.284 176.240 176.600 -0.126 0.000 1.070 201 K CA 0.038 56.188 56.287 -0.229 0.000 1.062 201 K CB 0.001 32.293 32.500 -0.347 0.000 0.814 201 K HN 0.182 nan 8.250 nan 0.000 0.502 202 V N -1.422 118.436 119.914 -0.093 0.000 3.295 202 V HA 0.332 4.452 4.120 0.000 0.000 0.308 202 V C 0.030 176.123 176.094 -0.002 0.000 1.068 202 V CA -1.081 61.191 62.300 -0.048 0.000 1.062 202 V CB 0.539 32.336 31.823 -0.044 0.000 1.162 202 V HN 0.143 nan 8.190 nan 0.000 0.456 203 N N -0.203 118.506 118.700 0.014 0.000 2.415 203 N HA 0.073 4.813 4.740 0.000 0.000 0.248 203 N C 0.500 176.056 175.510 0.076 0.000 1.271 203 N CA 0.275 53.358 53.050 0.054 0.000 0.913 203 N CB 0.087 38.603 38.487 0.049 0.000 1.129 203 N HN 0.984 nan 8.380 nan 0.000 0.444 204 Y N 1.409 121.707 120.300 -0.002 0.000 2.102 204 Y HA -0.315 4.236 4.550 0.000 0.000 0.280 204 Y C 1.574 177.470 175.900 -0.007 0.000 1.178 204 Y CA 1.996 60.095 58.100 -0.002 0.000 1.146 204 Y CB -0.000 38.455 38.460 -0.008 0.000 0.968 204 Y HN 0.527 nan 8.280 nan 0.000 0.504 205 D N -0.009 120.488 120.400 0.162 0.000 2.104 205 D HA -0.228 4.412 4.640 0.000 0.000 0.194 205 D C 2.024 178.302 176.300 -0.036 0.000 0.994 205 D CA 1.787 55.826 54.000 0.065 0.000 0.830 205 D CB -0.402 40.449 40.800 0.085 0.000 0.959 205 D HN 0.602 nan 8.370 nan 0.000 0.452 206 E N 0.487 120.673 120.200 -0.024 0.000 2.150 206 E HA -0.191 4.159 4.350 0.000 0.000 0.193 206 E C 1.889 178.448 176.600 -0.068 0.000 0.985 206 E CA 0.747 57.125 56.400 -0.037 0.000 0.814 206 E CB 0.197 29.884 29.700 -0.021 0.000 0.752 206 E HN -0.073 nan 8.360 nan 0.000 0.466 207 K N 0.287 120.624 120.400 -0.105 0.000 2.002 207 K HA -0.120 4.201 4.320 0.000 0.000 0.209 207 K C 1.905 178.407 176.600 -0.163 0.000 1.048 207 K CA 1.493 57.703 56.287 -0.128 0.000 0.930 207 K CB -0.558 31.842 32.500 -0.167 0.000 0.714 207 K HN -0.003 nan 8.250 nan 0.000 0.438 208 V N 1.314 121.067 119.914 -0.268 0.000 2.287 208 V HA -0.243 3.877 4.120 0.000 0.000 0.248 208 V C 2.475 178.497 176.094 -0.120 0.000 1.053 208 V CA 2.180 64.342 62.300 -0.230 0.000 1.027 208 V CB -0.503 31.146 31.823 -0.289 0.000 0.646 208 V HN 0.417 nan 8.190 nan 0.000 0.447 209 K N -0.119 120.225 120.400 -0.093 0.000 2.097 209 K HA -0.165 4.155 4.320 0.000 0.000 0.206 209 K C 2.358 178.927 176.600 -0.052 0.000 1.049 209 K CA 1.697 57.950 56.287 -0.058 0.000 0.933 209 K CB -0.157 32.319 32.500 -0.041 0.000 0.717 209 K HN 0.453 nan 8.250 nan 0.000 0.442 210 S N 0.961 116.630 115.700 -0.052 0.000 2.383 210 S HA -0.075 4.395 4.470 0.000 0.000 0.227 210 S C 1.839 176.418 174.600 -0.036 0.000 1.026 210 S CA 1.036 59.214 58.200 -0.037 0.000 0.981 210 S CB -0.161 63.023 63.200 -0.026 0.000 0.818 210 S HN 0.262 nan 8.310 nan 0.000 0.472 211 I N 1.381 121.926 120.570 -0.042 0.000 2.179 211 I HA -0.222 3.948 4.170 0.000 0.000 0.242 211 I C 2.361 178.450 176.117 -0.047 0.000 1.088 211 I CA 1.264 62.543 61.300 -0.034 0.000 1.357 211 I CB -0.298 37.678 38.000 -0.040 0.000 1.051 211 I HN 0.208 nan 8.210 nan 0.000 0.409 212 K N 0.572 120.940 120.400 -0.053 0.000 2.057 212 K HA -0.184 4.136 4.320 0.000 0.000 0.207 212 K C 1.740 178.304 176.600 -0.060 0.000 1.049 212 K CA 1.584 57.838 56.287 -0.055 0.000 0.931 212 K CB -0.177 32.293 32.500 -0.050 0.000 0.714 212 K HN 0.266 nan 8.250 nan 0.000 0.440 213 D N 0.084 120.452 120.400 -0.054 0.000 2.084 213 D HA -0.118 4.522 4.640 0.000 0.000 0.194 213 D C 1.890 178.147 176.300 -0.072 0.000 0.990 213 D CA 1.400 55.367 54.000 -0.056 0.000 0.826 213 D CB -0.474 40.301 40.800 -0.042 0.000 0.971 213 D HN 0.104 nan 8.370 nan 0.000 0.453 214 T N 0.666 115.180 114.554 -0.068 0.000 2.867 214 T HA -0.104 4.246 4.350 0.000 0.000 0.268 214 T C 1.927 176.535 174.700 -0.153 0.000 1.057 214 T CA 0.749 62.797 62.100 -0.085 0.000 1.136 214 T CB -0.116 68.723 68.868 -0.048 0.000 0.874 214 T HN 0.116 nan 8.240 nan 0.000 0.466 215 M N 0.766 120.291 119.600 -0.125 0.000 2.200 215 M HA -0.086 4.394 4.480 0.000 0.000 0.265 215 M C 1.439 177.636 176.300 -0.172 0.000 1.066 215 M CA 1.436 56.645 55.300 -0.150 0.000 1.127 215 M CB -0.006 32.536 32.600 -0.096 0.000 1.379 215 M HN -0.009 nan 8.290 nan 0.000 0.420 216 D N 0.176 120.496 120.400 -0.134 0.000 2.144 216 D HA -0.198 4.442 4.640 0.000 0.000 0.200 216 D C 1.745 177.948 176.300 -0.162 0.000 0.978 216 D CA 1.261 55.187 54.000 -0.123 0.000 0.833 216 D CB -0.273 40.475 40.800 -0.087 0.000 0.961 216 D HN 0.566 nan 8.370 nan 0.000 0.470 217 E N 0.045 120.131 120.200 -0.190 0.000 2.106 217 E HA -0.121 4.229 4.350 0.000 0.000 0.192 217 E C 1.618 177.972 176.600 -0.409 0.000 0.984 217 E CA 1.109 57.375 56.400 -0.223 0.000 0.806 217 E CB 0.219 29.820 29.700 -0.165 0.000 0.750 217 E HN 0.104 nan 8.360 nan 0.000 0.458 218 T N 0.886 115.073 114.554 -0.613 0.000 2.746 218 T HA -0.143 4.207 4.350 0.000 0.000 0.267 218 T C 1.846 176.285 174.700 -0.435 0.000 1.039 218 T CA 1.420 62.980 62.100 -0.900 0.000 1.142 218 T CB -0.128 68.262 68.868 -0.797 0.000 0.866 218 T HN 0.210 nan 8.240 nan 0.000 0.444 219 M N 1.329 120.765 119.600 -0.274 0.000 2.159 219 M HA -0.039 4.441 4.480 0.000 0.000 0.263 219 M C 1.312 177.536 176.300 -0.127 0.000 1.063 219 M CA 1.102 56.306 55.300 -0.160 0.000 1.110 219 M CB -0.297 32.232 32.600 -0.118 0.000 1.374 219 M HN 0.094 nan 8.290 nan 0.000 0.411 220 N N 0.585 119.202 118.700 -0.138 0.000 2.313 220 N HA 0.017 4.757 4.740 0.000 0.000 0.207 220 N C -0.065 175.393 175.510 -0.087 0.000 1.141 220 N CA 0.406 53.399 53.050 -0.095 0.000 0.830 220 N CB -0.044 38.395 38.487 -0.080 0.000 1.008 220 N HN 0.248 nan 8.380 nan 0.000 0.481 221 N N -0.237 118.396 118.700 -0.112 0.000 2.622 221 N HA 0.021 4.761 4.740 0.000 0.000 0.293 221 N C 0.603 176.089 175.510 -0.039 0.000 1.788 221 N CA -0.118 52.891 53.050 -0.068 0.000 0.860 221 N CB 0.098 38.539 38.487 -0.075 0.000 1.388 221 N HN -0.088 nan 8.380 nan 0.000 0.496 222 S N -1.058 114.621 115.700 -0.036 0.000 2.474 222 S HA -0.024 4.447 4.470 0.000 0.000 0.235 222 S C 1.105 175.724 174.600 0.030 0.000 0.997 222 S CA 0.804 59.000 58.200 -0.007 0.000 0.949 222 S CB 0.026 63.219 63.200 -0.011 0.000 0.766 222 S HN 0.226 nan 8.310 nan 0.000 0.517 223 E N 1.158 121.376 120.200 0.030 0.000 2.452 223 E HA 0.194 4.544 4.350 0.000 0.000 0.197 223 E C -0.030 176.604 176.600 0.057 0.000 1.022 223 E CA 0.052 56.477 56.400 0.042 0.000 0.890 223 E CB -0.091 29.627 29.700 0.031 0.000 0.918 223 E HN 0.394 nan 8.360 nan 0.000 0.496 224 D N 0.849 121.289 120.400 0.067 0.000 2.429 224 D HA -0.017 4.623 4.640 0.000 0.000 0.253 224 D C 0.752 177.113 176.300 0.101 0.000 1.294 224 D CA 0.141 54.193 54.000 0.087 0.000 1.063 224 D CB 0.193 41.059 40.800 0.110 0.000 1.096 224 D HN 0.157 nan 8.370 nan 0.000 0.516 225 L N 2.778 124.049 121.223 0.080 0.000 2.362 225 L HA -0.152 4.188 4.340 0.000 0.000 0.219 225 L C 1.200 178.111 176.870 0.070 0.000 1.134 225 L CA 0.715 55.604 54.840 0.082 0.000 0.807 225 L CB -0.409 41.695 42.059 0.074 0.000 0.927 225 L HN 0.315 nan 8.230 nan 0.000 0.447 226 N N -1.958 116.772 118.700 0.050 0.000 2.321 226 N HA -0.002 4.738 4.740 0.000 0.000 0.242 226 N C -0.080 175.395 175.510 -0.058 0.000 1.141 226 N CA -0.308 52.746 53.050 0.007 0.000 0.864 226 N CB -0.157 38.328 38.487 -0.003 0.000 1.100 226 N HN 0.267 nan 8.380 nan 0.000 0.510 227 H N -0.134 118.851 119.070 -0.142 0.000 2.589 227 H HA 0.441 4.997 4.556 -0.000 0.000 0.335 227 H C -1.408 173.655 175.328 -0.441 0.000 1.019 227 H CA -1.164 54.695 56.048 -0.314 0.000 1.213 227 H CB 0.996 30.578 29.762 -0.300 0.000 1.472 227 H HN 0.111 nan 8.280 nan 0.000 0.508 228 L N 6.177 127.135 121.223 -0.441 0.000 2.275 228 L HA 0.323 4.663 4.340 0.000 0.000 0.288 228 L C -1.748 174.747 176.870 -0.626 0.000 1.046 228 L CA -0.301 54.186 54.840 -0.589 0.000 0.805 228 L CB 0.102 41.725 42.059 -0.726 0.000 1.193 228 L HN 0.599 nan 8.230 nan 0.000 0.426 229 Y N 5.906 125.961 120.300 -0.408 0.000 2.328 229 Y HA 0.575 5.124 4.550 -0.000 0.000 0.333 229 Y C -0.252 175.479 175.900 -0.282 0.000 0.958 229 Y CA -0.495 57.436 58.100 -0.282 0.000 1.167 229 Y CB 1.396 39.742 38.460 -0.190 0.000 1.151 229 Y HN 0.424 nan 8.280 nan 0.000 0.470 230 I N 3.917 124.439 120.570 -0.080 0.000 2.389 230 I HA 0.297 4.468 4.170 0.000 0.000 0.288 230 I C -0.591 175.546 176.117 0.033 0.000 0.999 230 I CA -0.683 60.624 61.300 0.011 0.000 1.129 230 I CB 1.346 39.378 38.000 0.053 0.000 1.288 230 I HN 0.541 nan 8.210 nan 0.000 0.444 231 N N 6.830 125.541 118.700 0.018 0.000 2.524 231 N HA 0.352 5.092 4.740 0.000 0.000 0.261 231 N C -1.342 174.173 175.510 0.009 0.000 0.998 231 N CA -0.460 52.617 53.050 0.045 0.000 0.915 231 N CB 0.883 39.382 38.487 0.020 0.000 1.187 231 N HN 0.244 nan 8.380 nan 0.000 0.507 232 F N 1.398 121.390 119.950 0.069 0.000 2.438 232 F HA 0.148 4.675 4.527 -0.000 0.000 0.360 232 F C 2.090 177.903 175.800 0.022 0.000 1.118 232 F CA -0.274 57.766 58.000 0.067 0.000 1.164 232 F CB 1.064 40.116 39.000 0.087 0.000 1.131 232 F HN 0.403 nan 8.300 nan 0.000 0.527 233 T N -1.926 112.708 114.554 0.133 0.000 3.081 233 T HA 0.016 4.366 4.350 0.000 0.000 0.255 233 T C 0.824 175.573 174.700 0.082 0.000 1.113 233 T CA 0.150 62.298 62.100 0.080 0.000 1.082 233 T CB -0.402 68.501 68.868 0.057 0.000 0.939 233 T HN 0.430 nan 8.240 nan 0.000 0.506 234 S N 1.614 117.374 115.700 0.100 0.000 2.579 234 S HA 0.544 5.014 4.470 0.000 0.000 0.275 234 S C -0.572 174.043 174.600 0.025 0.000 1.345 234 S CA -0.963 57.261 58.200 0.041 0.000 1.031 234 S CB 1.022 64.121 63.200 -0.168 0.000 0.892 234 S HN 0.375 nan 8.310 nan 0.000 0.529 235 L N 1.881 123.153 121.223 0.081 0.000 2.431 235 L HA 0.548 4.888 4.340 0.000 0.000 0.266 235 L C 0.066 177.048 176.870 0.188 0.000 0.978 235 L CA -0.238 54.673 54.840 0.119 0.000 0.822 235 L CB 2.088 44.209 42.059 0.103 0.000 1.310 235 L HN 1.021 nan 8.230 nan 0.000 0.409 236 S N 2.357 118.201 115.700 0.239 0.000 2.573 236 S HA 0.292 4.762 4.470 0.000 0.000 0.277 236 S C 0.363 175.103 174.600 0.233 0.000 1.346 236 S CA -0.124 58.252 58.200 0.294 0.000 1.034 236 S CB 0.695 64.121 63.200 0.377 0.000 0.879 236 S HN 0.875 nan 8.310 nan 0.000 0.528 237 S N 1.134 116.980 115.700 0.243 0.000 2.576 237 S HA 0.436 4.906 4.470 0.000 0.000 0.276 237 S C 1.260 175.913 174.600 0.088 0.000 1.339 237 S CA -0.181 58.099 58.200 0.133 0.000 1.039 237 S CB 0.205 63.459 63.200 0.089 0.000 0.902 237 S HN 1.008 nan 8.310 nan 0.000 0.516 238 G N 1.328 110.094 108.800 -0.057 0.000 3.088 238 G HA2 0.418 4.378 3.960 0.000 0.000 0.217 238 G HA3 0.418 4.378 3.960 0.000 0.000 0.217 238 G C 1.004 175.691 174.900 -0.356 0.000 1.159 238 G CA 0.278 45.340 45.100 -0.064 0.000 0.760 238 G HN 1.670 nan 8.290 nan 0.000 0.550 239 G N -0.596 107.656 108.800 -0.913 0.000 2.175 239 G HA2 -0.146 3.814 3.960 0.000 0.000 0.244 239 G HA3 -0.146 3.814 3.960 0.000 0.000 0.244 239 G C 0.443 174.881 174.900 -0.769 0.000 0.982 239 G CA 0.973 45.067 45.100 -1.677 0.000 0.641 239 G HN 1.462 nan 8.290 nan 0.000 0.527 240 T N -3.518 110.795 114.554 -0.402 0.000 2.887 240 T HA 0.825 5.175 4.350 0.000 0.000 0.292 240 T C 1.406 175.995 174.700 -0.185 0.000 1.087 240 T CA 0.468 62.442 62.100 -0.210 0.000 1.009 240 T CB 1.609 70.457 68.868 -0.032 0.000 1.203 240 T HN 1.415 nan 8.240 nan 0.000 0.518 241 A N -0.357 122.333 122.820 -0.217 0.000 1.978 241 A HA 0.017 4.337 4.320 0.000 0.000 0.220 241 A C 1.798 179.213 177.584 -0.282 0.000 1.170 241 A CA 1.170 53.029 52.037 -0.296 0.000 0.636 241 A CB -1.332 17.416 19.000 -0.421 0.000 0.810 241 A HN 0.938 nan 8.150 nan 0.000 0.448 242 W N 0.547 121.779 121.300 -0.114 0.000 2.388 242 W HA -0.083 4.577 4.660 0.000 0.000 0.294 242 W C 1.618 178.065 176.519 -0.120 0.000 1.212 242 W CA 1.058 58.334 57.345 -0.114 0.000 1.271 242 W CB -0.108 29.290 29.460 -0.104 0.000 1.126 242 W HN 0.665 nan 8.180 nan 0.000 0.535 243 N N -0.480 118.282 118.700 0.104 0.000 2.416 243 N HA 0.112 4.852 4.740 0.000 0.000 0.267 243 N C -0.177 175.330 175.510 -0.004 0.000 1.294 243 N CA -0.195 52.881 53.050 0.044 0.000 0.891 243 N CB 0.170 38.683 38.487 0.044 0.000 1.238 243 N HN -0.153 nan 8.380 nan 0.000 0.508 244 S N 0.582 116.257 115.700 -0.041 0.000 2.632 244 S HA 0.296 4.766 4.470 0.000 0.000 0.267 244 S C -1.200 173.431 174.600 0.051 0.000 1.276 244 S CA -1.027 57.150 58.200 -0.038 0.000 0.998 244 S CB 1.474 64.625 63.200 -0.082 0.000 0.953 244 S HN -0.029 nan 8.310 nan 0.000 0.547 245 P HA -0.135 nan 4.420 nan 0.000 0.217 245 P C 1.586 179.014 177.300 0.212 0.000 1.148 245 P CA 1.365 64.615 63.100 0.250 0.000 0.828 245 P CB -0.124 31.805 31.700 0.381 0.000 0.783 246 S N -0.602 115.126 115.700 0.047 0.000 2.355 246 S HA -0.102 4.368 4.470 0.000 0.000 0.222 246 S C 2.197 176.660 174.600 -0.228 0.000 1.031 246 S CA 1.701 59.671 58.200 -0.383 0.000 0.993 246 S CB -0.838 62.052 63.200 -0.518 0.000 0.859 246 S HN 0.091 nan 8.310 nan 0.000 0.453 247 S N 1.364 116.978 115.700 -0.144 0.000 2.356 247 S HA -0.108 4.362 4.470 0.000 0.000 0.223 247 S C 2.310 176.838 174.600 -0.119 0.000 1.032 247 S CA 1.582 59.698 58.200 -0.141 0.000 1.005 247 S CB -0.611 62.540 63.200 -0.082 0.000 0.867 247 S HN 0.855 nan 8.310 nan 0.000 0.449 248 S N 2.506 118.204 115.700 -0.003 0.000 2.368 248 S HA -0.034 4.436 4.470 0.000 0.000 0.225 248 S C 2.070 176.693 174.600 0.037 0.000 1.030 248 S CA 1.012 59.284 58.200 0.120 0.000 0.999 248 S CB -0.728 62.598 63.200 0.210 0.000 0.844 248 S HN 0.509 nan 8.310 nan 0.000 0.459 249 A N 2.324 125.136 122.820 -0.012 0.000 1.972 249 A HA -0.022 4.298 4.320 0.000 0.000 0.219 249 A C 2.518 179.821 177.584 -0.468 0.000 1.169 249 A CA 1.970 53.984 52.037 -0.038 0.000 0.635 249 A CB -1.296 17.842 19.000 0.231 0.000 0.810 249 A HN 0.880 nan 8.150 nan 0.000 0.446 250 S N 0.356 115.517 115.700 -0.899 0.000 2.419 250 S HA -0.165 4.305 4.470 0.000 0.000 0.235 250 S C 1.909 175.943 174.600 -0.942 0.000 1.019 250 S CA 1.937 59.083 58.200 -1.756 0.000 0.982 250 S CB -0.594 61.886 63.200 -1.201 0.000 0.789 250 S HN 0.898 nan 8.310 nan 0.000 0.490 251 S N 0.905 116.356 115.700 -0.416 0.000 2.502 251 S HA 0.316 4.786 4.470 0.000 0.000 0.228 251 S C 1.797 176.366 174.600 -0.050 0.000 1.061 251 S CA 0.116 58.212 58.200 -0.173 0.000 0.935 251 S CB -0.725 62.448 63.200 -0.044 0.000 0.809 251 S HN 0.473 nan 8.310 nan 0.000 0.510 252 I N 2.809 123.371 120.570 -0.013 0.000 2.252 252 I HA -0.155 4.015 4.170 0.000 0.000 0.245 252 I C 2.213 178.326 176.117 -0.008 0.000 1.102 252 I CA 1.098 62.392 61.300 -0.011 0.000 1.385 252 I CB -0.565 37.418 38.000 -0.030 0.000 1.064 252 I HN 0.264 nan 8.210 nan 0.000 0.414 253 N N 0.960 119.665 118.700 0.009 0.000 2.069 253 N HA -0.146 4.594 4.740 0.000 0.000 0.191 253 N C -0.754 174.793 175.510 0.062 0.000 1.031 253 N CA 1.610 54.711 53.050 0.086 0.000 0.852 253 N CB -1.812 36.820 38.487 0.242 0.000 1.018 253 N HN 0.259 nan 8.380 nan 0.000 0.423 254 P HA -0.064 nan 4.420 nan 0.000 0.217 254 P C 1.314 178.620 177.300 0.010 0.000 1.151 254 P CA 1.074 64.199 63.100 0.042 0.000 0.828 254 P CB 0.086 31.813 31.700 0.045 0.000 0.788 255 E N 0.104 120.304 120.200 0.001 0.000 2.051 255 E HA -0.170 4.180 4.350 0.000 0.000 0.192 255 E C 1.845 178.437 176.600 -0.012 0.000 0.991 255 E CA 1.415 57.812 56.400 -0.004 0.000 0.799 255 E CB -0.965 28.735 29.700 0.000 0.000 0.748 255 E HN 0.000 nan 8.360 nan 0.000 0.449 256 I N 0.863 121.425 120.570 -0.015 0.000 2.353 256 I HA -0.098 4.073 4.170 0.000 0.000 0.248 256 I C 2.375 178.477 176.117 -0.026 0.000 1.119 256 I CA 1.220 62.507 61.300 -0.022 0.000 1.417 256 I CB -1.730 36.259 38.000 -0.018 0.000 1.078 256 I HN 0.214 nan 8.210 nan 0.000 0.421 257 A N 1.083 123.889 122.820 -0.023 0.000 1.908 257 A HA -0.260 4.060 4.320 0.000 0.000 0.218 257 A C 2.243 179.804 177.584 -0.038 0.000 1.181 257 A CA 2.029 54.040 52.037 -0.044 0.000 0.627 257 A CB -1.057 17.912 19.000 -0.053 0.000 0.818 257 A HN 0.531 nan 8.150 nan 0.000 0.445 258 N N -0.487 118.198 118.700 -0.024 0.000 2.166 258 N HA -0.191 4.549 4.740 0.000 0.000 0.186 258 N C 1.036 176.533 175.510 -0.022 0.000 1.019 258 N CA 1.478 54.517 53.050 -0.019 0.000 0.856 258 N CB -0.213 38.268 38.487 -0.010 0.000 0.993 258 N HN 0.395 nan 8.380 nan 0.000 0.426 259 D N 1.129 121.514 120.400 -0.025 0.000 2.092 259 D HA -0.137 4.503 4.640 0.000 0.000 0.193 259 D C 2.102 178.383 176.300 -0.032 0.000 0.994 259 D CA 0.894 54.878 54.000 -0.028 0.000 0.828 259 D CB -0.279 40.501 40.800 -0.033 0.000 0.963 259 D HN 0.397 nan 8.370 nan 0.000 0.450 260 I N 0.803 121.352 120.570 -0.036 0.000 2.179 260 I HA -0.262 3.908 4.170 0.000 0.000 0.242 260 I C 2.537 178.634 176.117 -0.032 0.000 1.088 260 I CA 1.052 62.329 61.300 -0.038 0.000 1.357 260 I CB -0.265 37.707 38.000 -0.046 0.000 1.051 260 I HN -0.029 nan 8.210 nan 0.000 0.409 261 K N 0.553 120.934 120.400 -0.032 0.000 2.032 261 K HA -0.240 4.080 4.320 0.000 0.000 0.209 261 K C 2.289 178.878 176.600 -0.018 0.000 1.048 261 K CA 1.490 57.762 56.287 -0.024 0.000 0.927 261 K CB 0.057 32.542 32.500 -0.024 0.000 0.712 261 K HN 0.244 nan 8.250 nan 0.000 0.441 262 Q N 0.604 120.394 119.800 -0.018 0.000 2.083 262 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 262 Q C 1.912 177.903 176.000 -0.016 0.000 0.969 262 Q CA 1.499 57.293 55.803 -0.015 0.000 0.838 262 Q CB -0.055 28.674 28.738 -0.014 0.000 0.900 262 Q HN 0.363 nan 8.270 nan 0.000 0.436 263 K N 0.777 121.165 120.400 -0.021 0.000 2.228 263 K HA -0.029 4.291 4.320 0.000 0.000 0.202 263 K C 0.541 177.129 176.600 -0.020 0.000 1.051 263 K CA 0.126 56.400 56.287 -0.022 0.000 0.960 263 K CB 0.002 32.484 32.500 -0.030 0.000 0.743 263 K HN 0.127 nan 8.250 nan 0.000 0.458 264 N N 1.500 120.189 118.700 -0.019 0.000 2.667 264 N HA -0.102 4.638 4.740 0.000 0.000 0.263 264 N C -2.528 172.974 175.510 -0.015 0.000 1.038 264 N CA 0.312 53.354 53.050 -0.014 0.000 0.749 264 N CB -0.262 38.220 38.487 -0.008 0.000 0.892 264 N HN 0.189 nan 8.380 nan 0.000 0.546 265 P HA 0.225 nan 4.420 nan 0.000 0.282 265 P C 0.687 177.980 177.300 -0.011 0.000 1.287 265 P CA -0.002 63.084 63.100 -0.023 0.000 0.792 265 P CB 0.370 32.046 31.700 -0.039 0.000 1.163 266 T N -3.946 110.603 114.554 -0.009 0.000 3.054 266 T HA 0.289 4.639 4.350 0.000 0.000 0.255 266 T C 0.567 175.277 174.700 0.017 0.000 1.035 266 T CA -0.298 61.808 62.100 0.009 0.000 0.941 266 T CB 0.006 68.882 68.868 0.014 0.000 1.026 266 T HN 0.576 nan 8.240 nan 0.000 0.533 267 R N 0.451 120.948 120.500 -0.004 0.000 2.633 267 R HA 0.437 4.777 4.340 0.000 0.000 0.256 267 R C -0.452 175.822 176.300 -0.042 0.000 1.131 267 R CA -0.374 55.727 56.100 0.001 0.000 0.994 267 R CB 1.376 31.677 30.300 0.001 0.000 1.261 267 R HN 0.069 nan 8.270 nan 0.000 0.446 268 V N 0.756 120.660 119.914 -0.017 0.000 3.398 268 V HA 0.690 4.810 4.120 0.000 0.000 0.298 268 V C 0.766 176.848 176.094 -0.019 0.000 1.496 268 V CA 0.563 62.835 62.300 -0.046 0.000 1.044 268 V CB 0.006 31.810 31.823 -0.031 0.000 0.880 268 V HN 1.203 nan 8.190 nan 0.000 0.443 269 G N 0.025 108.861 108.800 0.062 0.000 2.627 269 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 269 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 269 G C -1.079 174.030 174.900 0.348 0.000 1.331 269 G CA -0.225 44.971 45.100 0.161 0.000 0.891 269 G HN 0.493 nan 8.290 nan 0.000 0.539 270 W N 0.626 121.947 121.300 0.035 0.000 2.367 270 W HA 0.550 5.210 4.660 0.001 0.000 0.329 270 W C 0.288 176.766 176.519 -0.068 0.000 1.066 270 W CA -1.090 56.258 57.345 0.005 0.000 1.435 270 W CB 0.837 30.301 29.460 0.007 0.000 1.296 270 W HN 0.428 nan 8.180 nan 0.000 0.401 271 V N 6.887 126.865 119.914 0.107 0.000 2.320 271 V HA 0.222 4.342 4.120 0.000 0.000 0.265 271 V C 0.281 176.337 176.094 -0.063 0.000 1.048 271 V CA -0.733 61.570 62.300 0.004 0.000 0.865 271 V CB 0.329 32.159 31.823 0.011 0.000 1.043 271 V HN 0.106 nan 8.190 nan 0.000 0.474 272 I N 6.063 126.525 120.570 -0.180 0.000 2.312 272 I HA 0.392 4.562 4.170 0.000 0.000 0.291 272 I C 0.326 176.419 176.117 -0.040 0.000 1.031 272 I CA -0.099 61.071 61.300 -0.216 0.000 1.293 272 I CB 0.919 38.539 38.000 -0.633 0.000 1.403 272 I HN 0.818 nan 8.210 nan 0.000 0.484 273 Q N 4.435 124.261 119.800 0.045 0.000 2.416 273 Q HA 0.601 4.941 4.340 0.000 0.000 0.279 273 Q C -1.323 174.794 176.000 0.194 0.000 1.101 273 Q CA -0.966 54.916 55.803 0.132 0.000 0.830 273 Q CB 2.412 31.239 28.738 0.148 0.000 1.402 273 Q HN 0.372 nan 8.270 nan 0.000 0.445 274 D N 0.070 120.624 120.400 0.256 0.000 2.340 274 D HA 0.212 4.852 4.640 0.000 0.000 0.251 274 D C -0.807 175.712 176.300 0.365 0.000 1.080 274 D CA -0.095 54.081 54.000 0.294 0.000 0.971 274 D CB 0.334 41.377 40.800 0.404 0.000 1.137 274 D HN 0.586 nan 8.370 nan 0.000 0.475 275 Y N -0.284 120.149 120.300 0.221 0.000 2.986 275 Y HA -0.253 4.297 4.550 -0.000 0.000 0.200 275 Y C 0.738 176.750 175.900 0.187 0.000 1.324 275 Y CA -0.008 58.217 58.100 0.208 0.000 0.825 275 Y CB -1.135 37.534 38.460 0.348 0.000 1.251 275 Y HN 0.307 nan 8.280 nan 0.000 0.413 276 I N 2.909 123.583 120.570 0.174 0.000 2.556 276 I HA 0.204 4.374 4.170 0.000 0.000 0.284 276 I C 0.282 176.468 176.117 0.115 0.000 1.114 276 I CA 0.106 61.473 61.300 0.112 0.000 1.418 276 I CB 0.344 38.292 38.000 -0.086 0.000 1.394 276 I HN 0.687 nan 8.210 nan 0.000 0.552 277 N N 3.796 122.574 118.700 0.129 0.000 3.387 277 N HA 0.195 4.935 4.740 0.000 0.000 0.294 277 N C -1.384 174.205 175.510 0.132 0.000 1.519 277 N CA -0.770 52.330 53.050 0.084 0.000 0.875 277 N CB 0.586 39.040 38.487 -0.054 0.000 1.657 277 N HN 0.480 nan 8.380 nan 0.000 0.527 278 E N -1.114 119.118 120.200 0.053 0.000 2.651 278 E HA 0.220 4.570 4.350 0.000 0.000 0.208 278 E C 0.260 176.818 176.600 -0.069 0.000 0.997 278 E CA -0.147 56.292 56.400 0.066 0.000 1.020 278 E CB 0.522 30.295 29.700 0.121 0.000 1.052 278 E HN 0.460 nan 8.360 nan 0.000 0.465 279 K N 0.274 120.502 120.400 -0.286 0.000 2.098 279 K HA 0.024 4.344 4.320 0.000 0.000 0.203 279 K C 0.005 176.411 176.600 -0.323 0.000 1.051 279 K CA 0.722 56.732 56.287 -0.461 0.000 0.957 279 K CB 0.503 32.428 32.500 -0.957 0.000 0.738 279 K HN 0.036 nan 8.250 nan 0.000 0.447 280 W N 1.029 122.369 121.300 0.066 0.000 2.529 280 W HA 0.410 5.070 4.660 0.000 0.000 0.321 280 W C -0.659 175.864 176.519 0.007 0.000 1.047 280 W CA -0.981 56.385 57.345 0.035 0.000 1.216 280 W CB 1.102 30.584 29.460 0.038 0.000 1.357 280 W HN -0.168 nan 8.180 nan 0.000 0.489 281 S N 2.642 118.457 115.700 0.192 0.000 2.566 281 S HA 0.635 5.105 4.470 0.000 0.000 0.298 281 S C -2.246 172.392 174.600 0.064 0.000 1.083 281 S CA -0.989 57.259 58.200 0.080 0.000 0.978 281 S CB 1.885 65.111 63.200 0.044 0.000 1.073 281 S HN 0.134 nan 8.310 nan 0.000 0.491 282 P HA 0.227 nan 4.420 nan 0.000 0.269 282 P C -1.077 176.182 177.300 -0.068 0.000 1.215 282 P CA -0.339 62.742 63.100 -0.031 0.000 0.780 282 P CB 0.309 31.984 31.700 -0.041 0.000 0.898 283 L N 2.848 123.956 121.223 -0.192 0.000 2.315 283 L HA 0.083 4.423 4.340 0.000 0.000 0.283 283 L C 1.670 178.256 176.870 -0.474 0.000 1.089 283 L CA -0.526 54.078 54.840 -0.393 0.000 0.833 283 L CB 0.533 42.161 42.059 -0.717 0.000 1.170 283 L HN 0.418 nan 8.230 nan 0.000 0.442 284 L N 5.364 126.418 121.223 -0.282 0.000 1.971 284 L HA -0.264 4.076 4.340 0.000 0.000 0.215 284 L C 2.337 179.064 176.870 -0.238 0.000 1.072 284 L CA 2.221 56.960 54.840 -0.167 0.000 0.758 284 L CB -0.694 41.374 42.059 0.014 0.000 0.889 284 L HN 0.673 nan 8.230 nan 0.000 0.433 285 Y N -1.057 119.151 120.300 -0.153 0.000 2.256 285 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 285 Y C 2.581 178.245 175.900 -0.393 0.000 1.155 285 Y CA 1.519 59.474 58.100 -0.241 0.000 1.203 285 Y CB -1.415 36.908 38.460 -0.228 0.000 0.980 285 Y HN 0.451 nan 8.280 nan 0.000 0.530 286 Q N 0.493 119.770 119.800 -0.871 0.000 2.046 286 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 286 Q C 1.952 177.740 176.000 -0.354 0.000 0.975 286 Q CA 1.743 57.053 55.803 -0.822 0.000 0.836 286 Q CB 0.027 28.221 28.738 -0.908 0.000 0.896 286 Q HN 0.483 nan 8.270 nan 0.000 0.428 287 E N -0.185 119.848 120.200 -0.279 0.000 2.150 287 E HA -0.122 4.228 4.350 0.000 0.000 0.193 287 E C 2.131 178.659 176.600 -0.121 0.000 0.985 287 E CA 0.820 57.134 56.400 -0.144 0.000 0.814 287 E CB -0.180 29.448 29.700 -0.119 0.000 0.752 287 E HN 0.241 nan 8.360 nan 0.000 0.466 288 V N 1.590 121.412 119.914 -0.152 0.000 2.295 288 V HA -0.238 3.882 4.120 0.000 0.000 0.246 288 V C 2.423 178.408 176.094 -0.182 0.000 1.049 288 V CA 1.470 63.693 62.300 -0.128 0.000 1.024 288 V CB -0.441 31.313 31.823 -0.114 0.000 0.648 288 V HN 0.186 nan 8.190 nan 0.000 0.447 289 I N -0.454 119.934 120.570 -0.303 0.000 2.226 289 I HA -0.264 3.906 4.170 0.000 0.000 0.245 289 I C 2.666 178.701 176.117 -0.135 0.000 1.100 289 I CA 1.607 62.638 61.300 -0.448 0.000 1.374 289 I CB -0.401 37.286 38.000 -0.521 0.000 1.057 289 I HN 0.197 nan 8.210 nan 0.000 0.413 290 R N 0.630 121.114 120.500 -0.028 0.000 2.241 290 R HA -0.067 4.273 4.340 0.000 0.000 0.224 290 R C 2.139 178.449 176.300 0.017 0.000 1.101 290 R CA 1.001 57.121 56.100 0.034 0.000 0.995 290 R CB -0.308 30.022 30.300 0.050 0.000 0.870 290 R HN 0.348 nan 8.270 nan 0.000 0.463 291 A N 0.933 123.748 122.820 -0.008 0.000 2.239 291 A HA -0.051 4.269 4.320 0.000 0.000 0.209 291 A C 1.103 178.712 177.584 0.042 0.000 1.171 291 A CA 0.770 52.812 52.037 0.009 0.000 0.768 291 A CB -0.111 18.886 19.000 -0.005 0.000 0.790 291 A HN 0.240 nan 8.150 nan 0.000 0.478 292 N N 0.361 119.099 118.700 0.064 0.000 2.336 292 N HA -0.041 4.699 4.740 0.000 0.000 0.189 292 N C 1.358 176.931 175.510 0.104 0.000 1.113 292 N CA 0.715 53.834 53.050 0.115 0.000 0.858 292 N CB 0.104 38.710 38.487 0.197 0.000 0.970 292 N HN 0.785 nan 8.380 nan 0.000 0.471 293 K N 0.803 121.248 120.400 0.075 0.000 2.113 293 K HA -0.119 4.201 4.320 0.000 0.000 0.208 293 K C 1.775 178.410 176.600 0.058 0.000 1.047 293 K CA 1.705 58.030 56.287 0.064 0.000 0.928 293 K CB -0.350 32.177 32.500 0.046 0.000 0.716 293 K HN 0.051 nan 8.250 nan 0.000 0.446 294 S N 1.173 116.905 115.700 0.054 0.000 2.481 294 S HA 0.002 4.472 4.470 0.000 0.000 0.231 294 S C 1.911 176.545 174.600 0.057 0.000 0.996 294 S CA 0.406 58.634 58.200 0.047 0.000 0.942 294 S CB -0.443 62.781 63.200 0.040 0.000 0.768 294 S HN 0.332 nan 8.310 nan 0.000 0.520 295 L N 0.348 121.616 121.223 0.075 0.000 2.395 295 L HA 0.313 4.653 4.340 0.000 0.000 0.218 295 L C 0.938 177.852 176.870 0.074 0.000 1.130 295 L CA 0.378 55.267 54.840 0.083 0.000 0.826 295 L CB -0.373 41.754 42.059 0.112 0.000 0.941 295 L HN 0.337 nan 8.230 nan 0.000 0.451 296 I N 0.000 120.611 120.570 0.069 0.000 2.984 296 I HA 0.000 4.170 4.170 0.000 0.000 0.288 296 I CA 0.000 61.334 61.300 0.057 0.000 1.566 296 I CB 0.000 38.036 38.000 0.060 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494