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 2zsg_1_B DATA FIRST_RESID 2 DATA SEQUENCE DRSERLIXXX XXXGIDAFLI MNIENSARAS SVYFSGFTGS FSIILISENT DATA SEQUENCE RLLITDSRYT VQAKQETDFE VREVKGGDFI DVLKKTVNDL KIKTIALEEE DATA SEQUENCE RVSLSLFRRI SSAFGDRKFI GIDDEVKQMR MVKDEGEIEK IKQAIEISER DATA SEQUENCE AFLETVQQIR AGMTEKEIAA LLEYTMRKEG AEGVAFDTIV ASGCRSALPH DATA SEQUENCE GKASDKVVER GDVIVIDFGA TYENYCADIT RVVSIGEPSD EVKEVHSIVL DATA SEQUENCE EAQERALKIA KAGVTGKLLD SVAREFIREK GYGEFFGHSL GHGIGLEVHE DATA SEQUENCE GPAISFRNDS PLPENVVFTV EPGIYLEGKF GIRIEEDVVL KEQGCEILTT DATA SEQUENCE LPRSIFVV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.338 176.300 0.063 0.000 2.045 2 D CA 0.000 54.023 54.000 0.038 0.000 0.868 2 D CB 0.000 40.833 40.800 0.055 0.000 0.688 3 R N -0.187 120.341 120.500 0.047 0.000 2.066 3 R HA 0.018 4.351 4.340 -0.010 0.000 0.232 3 R C 1.917 178.416 176.300 0.332 0.000 1.131 3 R CA 1.808 57.972 56.100 0.106 0.000 0.955 3 R CB -0.536 29.640 30.300 -0.208 0.000 0.851 3 R HN 0.397 nan 8.270 nan 0.000 0.432 4 S N 0.680 116.598 115.700 0.363 0.000 2.370 4 S HA -0.185 4.279 4.470 -0.010 0.000 0.226 4 S C 1.816 176.518 174.600 0.170 0.000 1.033 4 S CA 1.517 59.911 58.200 0.323 0.000 1.011 4 S CB -0.161 63.214 63.200 0.292 0.000 0.852 4 S HN 0.271 nan 8.310 nan 0.000 0.457 5 E N 1.530 121.804 120.200 0.123 0.000 2.072 5 E HA -0.019 4.325 4.350 -0.010 0.000 0.190 5 E C 2.149 178.796 176.600 0.079 0.000 0.982 5 E CA 1.103 57.547 56.400 0.073 0.000 0.803 5 E CB -0.108 29.621 29.700 0.048 0.000 0.755 5 E HN 0.314 nan 8.360 nan 0.000 0.453 6 R N -0.260 120.301 120.500 0.102 0.000 2.105 6 R HA -0.138 4.196 4.340 -0.010 0.000 0.239 6 R C 2.327 178.690 176.300 0.105 0.000 1.135 6 R CA 1.270 57.428 56.100 0.098 0.000 0.967 6 R CB -0.457 29.910 30.300 0.112 0.000 0.861 6 R HN 0.234 nan 8.270 nan 0.000 0.442 7 L N 1.184 122.494 121.223 0.145 0.000 2.072 7 L HA 0.031 4.364 4.340 -0.010 0.000 0.205 7 L C 1.149 178.033 176.870 0.024 0.000 1.079 7 L CA 1.247 56.140 54.840 0.089 0.000 0.752 7 L CB -0.143 41.966 42.059 0.083 0.000 0.906 7 L HN -0.013 nan 8.230 nan 0.000 0.436 16 I N 0.824 121.395 120.570 0.002 0.000 2.395 16 I HA 0.237 4.401 4.170 -0.010 0.000 0.289 16 I C 0.435 176.555 176.117 0.005 0.000 1.023 16 I CA -0.729 60.576 61.300 0.008 0.000 1.350 16 I CB 1.432 39.446 38.000 0.023 0.000 1.409 16 I HN -0.001 nan 8.210 nan 0.000 0.507 17 D N 4.788 125.186 120.400 -0.003 0.000 2.162 17 D HA 0.130 4.764 4.640 -0.010 0.000 0.203 17 D C 0.519 176.821 176.300 0.005 0.000 0.967 17 D CA 0.832 54.825 54.000 -0.011 0.000 0.840 17 D CB 0.455 41.234 40.800 -0.035 0.000 0.972 17 D HN 0.620 nan 8.370 nan 0.000 0.482 18 A N -0.375 122.463 122.820 0.031 0.000 2.610 18 A HA 0.488 4.802 4.320 -0.010 0.000 0.291 18 A C -1.885 175.798 177.584 0.165 0.000 1.086 18 A CA -0.687 51.390 52.037 0.067 0.000 0.677 18 A CB 1.313 20.326 19.000 0.021 0.000 1.278 18 A HN -0.030 nan 8.150 nan 0.000 0.414 19 F N 1.181 121.119 119.950 -0.019 0.000 2.458 19 F HA 0.740 5.261 4.527 -0.011 0.000 0.336 19 F C -1.137 174.667 175.800 0.006 0.000 1.114 19 F CA -1.777 56.211 58.000 -0.020 0.000 0.987 19 F CB 1.600 40.535 39.000 -0.107 0.000 1.130 19 F HN 0.485 nan 8.300 nan 0.000 0.458 20 L N 7.776 128.868 121.223 -0.217 0.000 2.325 20 L HA 0.624 4.958 4.340 -0.010 0.000 0.281 20 L C -1.443 175.122 176.870 -0.509 0.000 1.004 20 L CA -0.378 54.294 54.840 -0.280 0.000 0.823 20 L CB 1.182 43.282 42.059 0.068 0.000 1.236 20 L HN 0.571 nan 8.230 nan 0.000 0.415 21 I N 5.928 126.190 120.570 -0.513 0.000 2.378 21 I HA 0.394 4.558 4.170 -0.010 0.000 0.291 21 I C -0.338 175.682 176.117 -0.161 0.000 0.992 21 I CA -0.305 60.778 61.300 -0.362 0.000 1.154 21 I CB 1.642 39.431 38.000 -0.351 0.000 1.315 21 I HN 0.570 nan 8.210 nan 0.000 0.448 22 M N 5.671 125.231 119.600 -0.067 0.000 2.158 22 M HA 0.254 4.728 4.480 -0.010 0.000 0.326 22 M C -0.470 175.816 176.300 -0.022 0.000 1.014 22 M CA -0.448 54.832 55.300 -0.034 0.000 0.961 22 M CB 0.545 33.183 32.600 0.064 0.000 1.327 22 M HN 0.388 nan 8.290 nan 0.000 0.393 23 N N 3.806 122.465 118.700 -0.069 0.000 2.439 23 N HA 0.411 5.145 4.740 -0.010 0.000 0.243 23 N C -1.531 174.009 175.510 0.050 0.000 1.088 23 N CA 0.089 53.130 53.050 -0.016 0.000 0.940 23 N CB 0.386 38.856 38.487 -0.029 0.000 1.180 23 N HN 0.556 nan 8.380 nan 0.000 0.505 24 I N 2.207 122.838 120.570 0.102 0.000 2.418 24 I HA 0.191 4.355 4.170 -0.010 0.000 0.287 24 I C 0.146 176.332 176.117 0.115 0.000 1.008 24 I CA -0.589 60.818 61.300 0.178 0.000 1.104 24 I CB 1.359 39.454 38.000 0.158 0.000 1.264 24 I HN 0.517 nan 8.210 nan 0.000 0.438 25 E N 5.222 125.493 120.200 0.120 0.000 2.360 25 E HA -0.259 4.085 4.350 -0.010 0.000 0.238 25 E C -0.247 176.384 176.600 0.052 0.000 1.186 25 E CA 0.307 56.753 56.400 0.076 0.000 0.719 25 E CB -1.067 28.664 29.700 0.053 0.000 1.236 25 E HN 0.839 nan 8.360 nan 0.000 0.386 26 N N -1.946 116.781 118.700 0.044 0.000 2.800 26 N HA -0.227 4.507 4.740 -0.010 0.000 0.250 26 N C 1.050 176.568 175.510 0.014 0.000 1.078 26 N CA 1.375 54.429 53.050 0.008 0.000 0.804 26 N CB -1.674 36.808 38.487 -0.009 0.000 1.135 26 N HN 0.601 nan 8.380 nan 0.000 0.565 27 S N -1.216 114.504 115.700 0.032 0.000 2.447 27 S HA 0.161 4.624 4.470 -0.010 0.000 0.233 27 S C 1.141 175.758 174.600 0.029 0.000 1.006 27 S CA 0.882 59.102 58.200 0.033 0.000 0.957 27 S CB 0.278 63.506 63.200 0.047 0.000 0.773 27 S HN 0.555 nan 8.310 nan 0.000 0.507 28 A N 0.457 123.292 122.820 0.025 0.000 3.045 28 A HA 0.551 4.865 4.320 -0.010 0.000 0.244 28 A C 1.200 178.799 177.584 0.023 0.000 0.917 28 A CA -0.447 51.610 52.037 0.033 0.000 1.075 28 A CB 0.033 19.056 19.000 0.038 0.000 1.202 28 A HN 0.329 nan 8.150 nan 0.000 0.486 29 R N 0.170 120.668 120.500 -0.002 0.000 2.081 29 R HA -0.122 4.212 4.340 -0.010 0.000 0.235 29 R C 2.156 178.441 176.300 -0.026 0.000 1.131 29 R CA 1.923 58.002 56.100 -0.035 0.000 0.960 29 R CB -0.125 30.135 30.300 -0.066 0.000 0.856 29 R HN 0.568 nan 8.270 nan 0.000 0.436 30 A N 0.111 122.920 122.820 -0.018 0.000 1.883 30 A HA -0.177 4.137 4.320 -0.010 0.000 0.217 30 A C 2.193 179.807 177.584 0.050 0.000 1.186 30 A CA 2.136 54.157 52.037 -0.026 0.000 0.624 30 A CB -0.639 18.336 19.000 -0.042 0.000 0.822 30 A HN 0.450 nan 8.150 nan 0.000 0.444 31 S N -0.578 115.199 115.700 0.129 0.000 2.383 31 S HA -0.122 4.342 4.470 -0.010 0.000 0.227 31 S C 2.287 177.088 174.600 0.334 0.000 1.026 31 S CA 1.289 59.682 58.200 0.322 0.000 0.981 31 S CB -0.380 63.060 63.200 0.400 0.000 0.818 31 S HN 0.703 nan 8.310 nan 0.000 0.472 32 S N 1.167 116.961 115.700 0.158 0.000 2.356 32 S HA -0.101 4.363 4.470 -0.010 0.000 0.223 32 S C 1.931 176.571 174.600 0.067 0.000 1.032 32 S CA 1.422 59.678 58.200 0.092 0.000 1.005 32 S CB -0.443 62.786 63.200 0.049 0.000 0.867 32 S HN 0.302 nan 8.310 nan 0.000 0.449 33 V N 0.703 120.634 119.914 0.028 0.000 2.295 33 V HA -0.114 3.999 4.120 -0.010 0.000 0.246 33 V C 2.110 178.224 176.094 0.033 0.000 1.049 33 V CA 2.133 64.427 62.300 -0.010 0.000 1.024 33 V CB -0.990 30.794 31.823 -0.067 0.000 0.648 33 V HN 0.666 nan 8.190 nan 0.000 0.447 34 Y N 0.272 120.515 120.300 -0.096 0.000 2.128 34 Y HA -0.253 4.290 4.550 -0.010 0.000 0.284 34 Y C 2.116 177.866 175.900 -0.251 0.000 1.154 34 Y CA 1.899 59.875 58.100 -0.206 0.000 1.149 34 Y CB -0.365 37.871 38.460 -0.373 0.000 0.976 34 Y HN 0.255 nan 8.280 nan 0.000 0.505 35 F N -1.234 118.762 119.950 0.078 0.000 2.473 35 F HA -0.004 4.517 4.527 -0.010 0.000 0.294 35 F C 2.544 178.280 175.800 -0.106 0.000 1.103 35 F CA 1.051 59.060 58.000 0.015 0.000 1.442 35 F CB -0.346 38.771 39.000 0.195 0.000 1.097 35 F HN 0.156 nan 8.300 nan 0.000 0.547 36 S N -1.983 113.645 115.700 -0.120 0.000 2.575 36 S HA 0.452 4.916 4.470 -0.010 0.000 0.230 36 S C 1.732 176.216 174.600 -0.194 0.000 1.062 36 S CA 0.488 58.391 58.200 -0.494 0.000 0.913 36 S CB 0.619 63.278 63.200 -0.902 0.000 0.837 36 S HN 0.439 nan 8.310 nan 0.000 0.487 37 G N 1.050 109.804 108.800 -0.077 0.000 2.195 37 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.246 37 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.246 37 G C -0.120 174.788 174.900 0.013 0.000 0.984 37 G CA 0.038 45.126 45.100 -0.021 0.000 0.633 37 G HN 0.680 nan 8.290 nan 0.000 0.525 38 F N 3.042 122.893 119.950 -0.166 0.000 2.484 38 F HA 0.506 5.027 4.527 -0.009 0.000 0.360 38 F C 1.591 177.298 175.800 -0.154 0.000 1.101 38 F CA 0.844 58.745 58.000 -0.164 0.000 1.251 38 F CB 1.369 40.237 39.000 -0.221 0.000 1.132 38 F HN 0.186 nan 8.300 nan 0.000 0.570 39 T N 1.942 116.000 114.554 -0.828 0.000 3.085 39 T HA 0.395 4.738 4.350 -0.010 0.000 0.264 39 T C 0.783 174.916 174.700 -0.946 0.000 1.019 39 T CA 0.085 61.770 62.100 -0.692 0.000 0.910 39 T CB -0.631 68.017 68.868 -0.366 0.000 1.059 39 T HN 0.686 nan 8.240 nan 0.000 0.542 40 G N 1.174 108.780 108.800 -1.989 0.000 2.580 40 G HA2 0.403 4.357 3.960 -0.010 0.000 0.278 40 G HA3 0.403 4.357 3.960 -0.010 0.000 0.278 40 G C 0.967 175.356 174.900 -0.852 0.000 1.212 40 G CA -0.037 44.132 45.100 -1.552 0.000 0.939 40 G HN 0.353 nan 8.290 nan 0.000 0.513 41 S N -1.421 113.955 115.700 -0.541 0.000 2.501 41 S HA 0.181 4.645 4.470 -0.010 0.000 0.220 41 S C 0.218 174.874 174.600 0.093 0.000 0.997 41 S CA 0.104 58.243 58.200 -0.102 0.000 0.919 41 S CB -0.029 63.224 63.200 0.088 0.000 0.778 41 S HN 0.435 nan 8.310 nan 0.000 0.523 42 F N 3.132 123.024 119.950 -0.096 0.000 2.496 42 F HA 0.651 5.171 4.527 -0.011 0.000 0.341 42 F C -0.987 174.817 175.800 0.007 0.000 1.134 42 F CA -1.088 56.918 58.000 0.011 0.000 0.968 42 F CB 1.716 40.796 39.000 0.134 0.000 1.205 42 F HN 0.157 nan 8.300 nan 0.000 0.436 43 S N 7.028 122.420 115.700 -0.513 0.000 2.626 43 S HA 0.608 5.072 4.470 -0.010 0.000 0.275 43 S C -1.678 172.593 174.600 -0.548 0.000 1.175 43 S CA -0.852 56.978 58.200 -0.617 0.000 0.982 43 S CB 1.146 64.174 63.200 -0.286 0.000 1.093 43 S HN 0.375 nan 8.310 nan 0.000 0.472 44 I N 3.900 124.102 120.570 -0.613 0.000 2.330 44 I HA 0.434 4.598 4.170 -0.010 0.000 0.286 44 I C -0.438 175.537 176.117 -0.236 0.000 1.025 44 I CA -0.816 60.262 61.300 -0.370 0.000 1.197 44 I CB 0.567 38.366 38.000 -0.335 0.000 1.358 44 I HN 0.729 nan 8.210 nan 0.000 0.467 45 I N 6.633 127.089 120.570 -0.191 0.000 2.377 45 I HA 0.351 4.515 4.170 -0.010 0.000 0.293 45 I C -0.565 175.487 176.117 -0.108 0.000 0.987 45 I CA -0.837 60.389 61.300 -0.125 0.000 1.185 45 I CB 2.167 40.080 38.000 -0.144 0.000 1.341 45 I HN 0.258 nan 8.210 nan 0.000 0.455 46 L N 8.271 129.484 121.223 -0.016 0.000 2.325 46 L HA 0.618 4.952 4.340 -0.010 0.000 0.281 46 L C -0.864 176.018 176.870 0.020 0.000 1.004 46 L CA -0.221 54.604 54.840 -0.025 0.000 0.823 46 L CB 1.260 43.310 42.059 -0.015 0.000 1.236 46 L HN 0.395 nan 8.230 nan 0.000 0.415 47 I N 4.252 124.833 120.570 0.019 0.000 2.466 47 I HA 0.644 4.808 4.170 -0.010 0.000 0.289 47 I C -0.346 175.796 176.117 0.043 0.000 1.026 47 I CA -0.174 61.155 61.300 0.049 0.000 1.078 47 I CB 2.004 40.078 38.000 0.123 0.000 1.249 47 I HN 0.741 nan 8.210 nan 0.000 0.429 48 S N 2.840 118.539 115.700 -0.002 0.000 2.705 48 S HA 0.359 4.822 4.470 -0.010 0.000 0.280 48 S C 0.420 175.007 174.600 -0.022 0.000 1.174 48 S CA -0.650 57.548 58.200 -0.003 0.000 0.823 48 S CB 1.857 65.047 63.200 -0.016 0.000 1.162 48 S HN 0.581 nan 8.310 nan 0.000 0.487 49 E N 1.083 121.272 120.200 -0.018 0.000 2.160 49 E HA -0.096 4.248 4.350 -0.010 0.000 0.195 49 E C 0.810 177.387 176.600 -0.038 0.000 0.991 49 E CA 1.960 58.347 56.400 -0.022 0.000 0.810 49 E CB -0.224 29.467 29.700 -0.016 0.000 0.742 49 E HN 0.593 nan 8.360 nan 0.000 0.466 50 N N -0.968 117.705 118.700 -0.045 0.000 2.171 50 N HA 0.082 4.816 4.740 -0.010 0.000 0.212 50 N C -0.786 174.680 175.510 -0.074 0.000 1.184 50 N CA 0.215 53.233 53.050 -0.054 0.000 0.888 50 N CB 1.321 39.782 38.487 -0.043 0.000 1.038 50 N HN -0.060 nan 8.380 nan 0.000 0.517 51 T N 0.758 115.261 114.554 -0.085 0.000 2.881 51 T HA 0.467 4.810 4.350 -0.010 0.000 0.290 51 T C -0.481 174.116 174.700 -0.172 0.000 1.000 51 T CA -0.473 61.562 62.100 -0.108 0.000 0.978 51 T CB 2.092 70.917 68.868 -0.072 0.000 0.997 51 T HN -0.157 nan 8.240 nan 0.000 0.443 52 R N 2.243 122.576 120.500 -0.277 0.000 2.629 52 R HA 0.517 4.851 4.340 -0.010 0.000 0.275 52 R C -1.568 174.522 176.300 -0.350 0.000 1.719 52 R CA -0.506 55.231 56.100 -0.605 0.000 1.472 52 R CB 0.457 30.099 30.300 -1.097 0.000 1.237 52 R HN 0.426 nan 8.270 nan 0.000 0.589 53 L N 2.063 123.277 121.223 -0.015 0.000 2.329 53 L HA 0.661 4.995 4.340 -0.010 0.000 0.279 53 L C -1.372 175.612 176.870 0.190 0.000 1.014 53 L CA -0.763 54.130 54.840 0.088 0.000 0.814 53 L CB 1.603 43.668 42.059 0.010 0.000 1.257 53 L HN 0.551 nan 8.230 nan 0.000 0.424 54 L N 6.094 127.381 121.223 0.107 0.000 2.372 54 L HA 0.605 4.939 4.340 -0.010 0.000 0.274 54 L C -1.246 175.524 176.870 -0.166 0.000 0.988 54 L CA -0.315 54.478 54.840 -0.078 0.000 0.833 54 L CB 1.193 43.144 42.059 -0.181 0.000 1.236 54 L HN 0.621 nan 8.230 nan 0.000 0.410 55 I N 4.559 124.995 120.570 -0.225 0.000 2.359 55 I HA 0.515 4.679 4.170 -0.010 0.000 0.294 55 I C 0.211 176.067 176.117 -0.435 0.000 0.987 55 I CA -0.001 61.167 61.300 -0.220 0.000 1.225 55 I CB 1.902 39.827 38.000 -0.125 0.000 1.366 55 I HN 0.609 nan 8.210 nan 0.000 0.466 56 T N 3.323 117.710 114.554 -0.279 0.000 2.626 56 T HA 0.395 4.738 4.350 -0.010 0.000 0.299 56 T C -1.894 172.925 174.700 0.199 0.000 1.181 56 T CA -0.527 61.424 62.100 -0.248 0.000 1.053 56 T CB 1.495 70.204 68.868 -0.264 0.000 1.566 56 T HN 0.730 nan 8.240 nan 0.000 0.486 57 D N -0.743 119.904 120.400 0.412 0.000 2.654 57 D HA 0.438 5.072 4.640 -0.010 0.000 0.255 57 D C 1.332 177.731 176.300 0.165 0.000 1.101 57 D CA 0.118 54.283 54.000 0.276 0.000 1.116 57 D CB 0.495 41.447 40.800 0.253 0.000 1.348 57 D HN 0.451 nan 8.370 nan 0.000 0.609 58 S N -0.817 114.935 115.700 0.087 0.000 2.462 58 S HA -0.241 4.223 4.470 -0.010 0.000 0.243 58 S C 1.550 176.139 174.600 -0.020 0.000 1.003 58 S CA 0.659 58.881 58.200 0.036 0.000 0.970 58 S CB -0.564 62.647 63.200 0.018 0.000 0.762 58 S HN 0.470 nan 8.310 nan 0.000 0.510 59 R N -0.610 119.837 120.500 -0.089 0.000 2.148 59 R HA 0.020 4.354 4.340 -0.010 0.000 0.227 59 R C 0.728 176.744 176.300 -0.473 0.000 1.103 59 R CA 1.450 57.338 56.100 -0.353 0.000 0.983 59 R CB -0.190 29.749 30.300 -0.603 0.000 0.874 59 R HN 0.608 nan 8.270 nan 0.000 0.451 60 Y N -2.164 118.226 120.300 0.150 0.000 2.563 60 Y HA 0.199 4.743 4.550 -0.011 0.000 0.250 60 Y C 1.767 177.724 175.900 0.095 0.000 1.126 60 Y CA -0.316 57.898 58.100 0.190 0.000 1.231 60 Y CB 0.279 38.954 38.460 0.359 0.000 1.288 60 Y HN -0.122 nan 8.280 nan 0.000 0.537 61 T N 0.112 114.760 114.554 0.157 0.000 2.597 61 T HA -0.205 4.139 4.350 -0.010 0.000 0.267 61 T C 2.085 176.832 174.700 0.079 0.000 1.053 61 T CA 2.216 64.363 62.100 0.078 0.000 1.165 61 T CB -0.573 68.327 68.868 0.053 0.000 0.863 61 T HN 0.121 nan 8.240 nan 0.000 0.427 62 V N 1.534 121.500 119.914 0.087 0.000 2.295 62 V HA -0.225 3.889 4.120 -0.010 0.000 0.246 62 V C 2.652 178.813 176.094 0.111 0.000 1.049 62 V CA 2.089 64.437 62.300 0.080 0.000 1.024 62 V CB -0.782 31.079 31.823 0.065 0.000 0.648 62 V HN 0.521 nan 8.190 nan 0.000 0.447 63 Q N 0.185 120.089 119.800 0.173 0.000 2.061 63 Q HA -0.234 4.100 4.340 -0.010 0.000 0.204 63 Q C 2.236 178.387 176.000 0.253 0.000 0.984 63 Q CA 2.184 58.122 55.803 0.226 0.000 0.846 63 Q CB -0.331 28.611 28.738 0.341 0.000 0.902 63 Q HN 0.610 nan 8.270 nan 0.000 0.421 64 A N 1.025 123.992 122.820 0.244 0.000 1.933 64 A HA -0.202 4.112 4.320 -0.010 0.000 0.218 64 A C 1.953 179.569 177.584 0.054 0.000 1.175 64 A CA 1.736 53.820 52.037 0.077 0.000 0.628 64 A CB -0.384 18.437 19.000 -0.298 0.000 0.814 64 A HN 0.381 nan 8.150 nan 0.000 0.444 65 K N -0.600 119.833 120.400 0.055 0.000 2.217 65 K HA -0.109 4.205 4.320 -0.010 0.000 0.202 65 K C 2.199 178.839 176.600 0.066 0.000 1.051 65 K CA 1.333 57.651 56.287 0.051 0.000 0.952 65 K CB -0.120 32.406 32.500 0.043 0.000 0.736 65 K HN 0.633 nan 8.250 nan 0.000 0.453 66 Q N 0.456 120.304 119.800 0.080 0.000 2.137 66 Q HA -0.105 4.229 4.340 -0.010 0.000 0.198 66 Q C 1.394 177.438 176.000 0.074 0.000 0.960 66 Q CA 1.077 56.923 55.803 0.072 0.000 0.847 66 Q CB 0.209 28.991 28.738 0.072 0.000 0.915 66 Q HN 0.382 nan 8.270 nan 0.000 0.448 67 E N -0.180 120.079 120.200 0.099 0.000 2.400 67 E HA 0.030 4.373 4.350 -0.010 0.000 0.195 67 E C 0.512 177.160 176.600 0.080 0.000 1.012 67 E CA 0.351 56.806 56.400 0.091 0.000 0.875 67 E CB 0.650 30.424 29.700 0.124 0.000 0.859 67 E HN -0.018 nan 8.360 nan 0.000 0.498 68 T N 0.285 114.889 114.554 0.083 0.000 2.901 68 T HA 0.095 4.438 4.350 -0.010 0.000 0.293 68 T C -0.720 174.069 174.700 0.148 0.000 1.084 68 T CA -0.807 61.349 62.100 0.094 0.000 1.008 68 T CB 1.581 70.456 68.868 0.013 0.000 1.170 68 T HN 0.019 nan 8.240 nan 0.000 0.509 69 D N 1.397 121.940 120.400 0.237 0.000 2.363 69 D HA 0.097 4.731 4.640 -0.010 0.000 0.214 69 D C 0.114 176.539 176.300 0.208 0.000 1.093 69 D CA -0.295 53.815 54.000 0.183 0.000 0.837 69 D CB -0.303 40.572 40.800 0.125 0.000 0.948 69 D HN 0.275 nan 8.370 nan 0.000 0.507 70 F N 2.239 122.184 119.950 -0.009 0.000 2.553 70 F HA 0.093 4.614 4.527 -0.010 0.000 0.356 70 F C 1.364 177.143 175.800 -0.036 0.000 1.142 70 F CA -0.593 57.392 58.000 -0.025 0.000 1.322 70 F CB 0.358 39.332 39.000 -0.044 0.000 1.126 70 F HN -0.086 nan 8.300 nan 0.000 0.599 71 E N 1.992 122.216 120.200 0.039 0.000 2.415 71 E HA 0.160 4.504 4.350 -0.010 0.000 0.260 71 E C -1.187 175.440 176.600 0.046 0.000 1.016 71 E CA -0.251 56.163 56.400 0.024 0.000 0.924 71 E CB 0.554 30.243 29.700 -0.020 0.000 0.961 71 E HN 0.331 nan 8.360 nan 0.000 0.459 72 V N 5.530 125.456 119.914 0.020 0.000 2.383 72 V HA 0.290 4.403 4.120 -0.010 0.000 0.275 72 V C 0.118 176.201 176.094 -0.018 0.000 1.036 72 V CA -0.489 61.800 62.300 -0.018 0.000 0.889 72 V CB 1.257 33.059 31.823 -0.035 0.000 0.985 72 V HN 0.581 nan 8.190 nan 0.000 0.459 73 R N 3.629 124.110 120.500 -0.032 0.000 2.445 73 R HA 0.452 4.785 4.340 -0.010 0.000 0.308 73 R C -0.461 175.836 176.300 -0.005 0.000 0.961 73 R CA -0.358 55.736 56.100 -0.010 0.000 0.862 73 R CB 1.250 31.548 30.300 -0.003 0.000 1.144 73 R HN 0.822 nan 8.270 nan 0.000 0.447 74 E N 3.633 123.847 120.200 0.023 0.000 2.151 74 E HA 0.273 4.617 4.350 -0.010 0.000 0.275 74 E C -1.020 175.628 176.600 0.080 0.000 0.936 74 E CA -0.849 55.581 56.400 0.052 0.000 0.777 74 E CB 1.365 31.095 29.700 0.049 0.000 1.108 74 E HN 0.396 nan 8.360 nan 0.000 0.401 75 V N 6.358 126.349 119.914 0.129 0.000 2.372 75 V HA 0.090 4.204 4.120 -0.010 0.000 0.261 75 V C 0.762 176.928 176.094 0.121 0.000 1.055 75 V CA 0.147 62.538 62.300 0.151 0.000 0.930 75 V CB 0.683 32.656 31.823 0.249 0.000 1.031 75 V HN 0.725 nan 8.190 nan 0.000 0.479 76 K N 3.178 123.629 120.400 0.085 0.000 2.367 76 K HA 0.359 4.673 4.320 -0.010 0.000 0.194 76 K C 0.800 177.432 176.600 0.054 0.000 1.027 76 K CA 0.335 56.659 56.287 0.063 0.000 1.075 76 K CB 0.930 33.458 32.500 0.047 0.000 0.845 76 K HN 0.778 nan 8.250 nan 0.000 0.529 77 G N -0.130 108.707 108.800 0.062 0.000 2.720 77 G HA2 0.490 4.444 3.960 -0.010 0.000 0.295 77 G HA3 0.490 4.444 3.960 -0.010 0.000 0.295 77 G C -0.257 174.674 174.900 0.052 0.000 1.437 77 G CA -0.189 44.939 45.100 0.047 0.000 0.886 77 G HN 0.194 nan 8.290 nan 0.000 0.509 78 G N 0.433 109.255 108.800 0.036 0.000 2.645 78 G HA2 -0.039 3.915 3.960 -0.010 0.000 0.246 78 G HA3 -0.039 3.915 3.960 -0.010 0.000 0.246 78 G C -0.304 174.616 174.900 0.033 0.000 1.322 78 G CA 0.266 45.381 45.100 0.024 0.000 0.898 78 G HN 0.959 nan 8.290 nan 0.000 0.573 79 D N 0.266 120.663 120.400 -0.004 0.000 2.255 79 D HA 0.442 5.075 4.640 -0.010 0.000 0.249 79 D C 1.782 178.073 176.300 -0.016 0.000 1.078 79 D CA 0.013 53.977 54.000 -0.060 0.000 0.896 79 D CB 0.745 41.444 40.800 -0.169 0.000 1.194 79 D HN 0.417 nan 8.370 nan 0.000 0.429 80 F N 2.800 122.815 119.950 0.109 0.000 2.365 80 F HA 0.009 4.530 4.527 -0.010 0.000 0.300 80 F C 1.720 177.597 175.800 0.129 0.000 1.090 80 F CA 0.413 58.508 58.000 0.158 0.000 1.408 80 F CB -0.653 38.531 39.000 0.307 0.000 1.060 80 F HN 0.296 nan 8.300 nan 0.000 0.534 81 I N 1.052 121.292 120.570 -0.550 0.000 2.394 81 I HA -0.228 3.936 4.170 -0.010 0.000 0.251 81 I C 1.875 177.982 176.117 -0.017 0.000 1.136 81 I CA 1.324 62.449 61.300 -0.292 0.000 1.425 81 I CB -0.593 37.130 38.000 -0.461 0.000 1.079 81 I HN 0.142 nan 8.210 nan 0.000 0.425 82 D N 0.486 120.868 120.400 -0.030 0.000 2.144 82 D HA -0.105 4.529 4.640 -0.010 0.000 0.200 82 D C 2.368 178.717 176.300 0.081 0.000 0.978 82 D CA 1.087 55.105 54.000 0.030 0.000 0.833 82 D CB 0.023 40.828 40.800 0.008 0.000 0.961 82 D HN 0.173 nan 8.370 nan 0.000 0.470 83 V N 1.315 121.293 119.914 0.107 0.000 2.358 83 V HA -0.190 3.924 4.120 -0.010 0.000 0.246 83 V C 2.458 178.633 176.094 0.135 0.000 1.047 83 V CA 0.874 63.245 62.300 0.117 0.000 1.035 83 V CB -0.363 31.546 31.823 0.143 0.000 0.658 83 V HN 0.117 nan 8.190 nan 0.000 0.452 84 L N 0.629 121.974 121.223 0.204 0.000 2.046 84 L HA -0.172 4.162 4.340 -0.010 0.000 0.208 84 L C 2.432 179.432 176.870 0.217 0.000 1.077 84 L CA 2.236 57.220 54.840 0.239 0.000 0.747 84 L CB -0.812 41.479 42.059 0.388 0.000 0.896 84 L HN 0.287 nan 8.230 nan 0.000 0.432 85 K N -0.499 120.078 120.400 0.295 0.000 2.026 85 K HA -0.283 4.031 4.320 -0.010 0.000 0.208 85 K C 2.298 178.945 176.600 0.079 0.000 1.048 85 K CA 1.765 58.214 56.287 0.270 0.000 0.929 85 K CB -0.133 32.526 32.500 0.265 0.000 0.713 85 K HN 0.139 nan 8.250 nan 0.000 0.439 86 K N 0.486 120.928 120.400 0.071 0.000 2.063 86 K HA -0.096 4.218 4.320 -0.010 0.000 0.208 86 K C 1.832 178.433 176.600 0.002 0.000 1.048 86 K CA 2.263 58.569 56.287 0.032 0.000 0.928 86 K CB -0.619 31.904 32.500 0.038 0.000 0.713 86 K HN 0.184 nan 8.250 nan 0.000 0.442 87 T N 0.531 115.088 114.554 0.005 0.000 2.708 87 T HA -0.130 4.214 4.350 -0.010 0.000 0.266 87 T C 1.792 176.448 174.700 -0.074 0.000 1.037 87 T CA 1.790 63.877 62.100 -0.022 0.000 1.146 87 T CB -0.481 68.385 68.868 -0.004 0.000 0.865 87 T HN 0.219 nan 8.240 nan 0.000 0.435 88 V N 1.268 121.097 119.914 -0.141 0.000 2.407 88 V HA -0.141 3.972 4.120 -0.010 0.000 0.248 88 V C 2.111 178.100 176.094 -0.175 0.000 1.055 88 V CA 1.587 63.743 62.300 -0.240 0.000 1.049 88 V CB -0.742 30.746 31.823 -0.558 0.000 0.662 88 V HN 0.320 nan 8.190 nan 0.000 0.455 89 N N 0.889 119.515 118.700 -0.124 0.000 2.171 89 N HA -0.130 4.604 4.740 -0.010 0.000 0.184 89 N C 1.613 177.089 175.510 -0.057 0.000 1.021 89 N CA 1.793 54.796 53.050 -0.078 0.000 0.854 89 N CB -0.448 38.016 38.487 -0.039 0.000 0.994 89 N HN 0.555 nan 8.380 nan 0.000 0.426 90 D N 0.861 121.234 120.400 -0.046 0.000 2.178 90 D HA -0.052 4.582 4.640 -0.010 0.000 0.201 90 D C 1.771 178.046 176.300 -0.042 0.000 0.980 90 D CA 0.540 54.519 54.000 -0.035 0.000 0.842 90 D CB -0.019 40.766 40.800 -0.025 0.000 0.948 90 D HN 0.273 nan 8.370 nan 0.000 0.472 91 L N 0.221 121.411 121.223 -0.055 0.000 2.591 91 L HA 0.043 4.377 4.340 -0.010 0.000 0.228 91 L C 0.266 177.100 176.870 -0.060 0.000 1.133 91 L CA 0.021 54.828 54.840 -0.056 0.000 0.880 91 L CB -0.012 42.010 42.059 -0.062 0.000 1.033 91 L HN -0.150 nan 8.230 nan 0.000 0.450 92 K N 0.550 120.910 120.400 -0.066 0.000 3.071 92 K HA -0.161 4.153 4.320 -0.010 0.000 0.265 92 K C -0.240 176.313 176.600 -0.078 0.000 1.060 92 K CA 0.746 56.993 56.287 -0.065 0.000 0.767 92 K CB -2.293 30.178 32.500 -0.048 0.000 1.241 92 K HN 0.335 nan 8.250 nan 0.000 0.486 93 I N 0.952 121.458 120.570 -0.106 0.000 2.416 93 I HA 0.036 4.200 4.170 -0.010 0.000 0.288 93 I C 1.573 177.605 176.117 -0.140 0.000 1.051 93 I CA 0.092 61.322 61.300 -0.117 0.000 1.375 93 I CB 0.742 38.659 38.000 -0.140 0.000 1.407 93 I HN 0.100 nan 8.210 nan 0.000 0.516 94 K N 2.686 123.017 120.400 -0.115 0.000 2.387 94 K HA 0.110 4.424 4.320 -0.010 0.000 0.197 94 K C 0.301 176.810 176.600 -0.151 0.000 1.127 94 K CA 0.386 56.598 56.287 -0.124 0.000 0.950 94 K CB 0.630 33.079 32.500 -0.085 0.000 1.017 94 K HN 0.731 nan 8.250 nan 0.000 0.519 95 T N -0.156 114.329 114.554 -0.115 0.000 2.779 95 T HA 0.611 4.955 4.350 -0.010 0.000 0.280 95 T C -0.218 174.443 174.700 -0.065 0.000 0.987 95 T CA -0.710 61.325 62.100 -0.107 0.000 0.966 95 T CB 1.159 69.995 68.868 -0.053 0.000 0.933 95 T HN -0.068 nan 8.240 nan 0.000 0.442 96 I N 2.576 123.111 120.570 -0.059 0.000 2.433 96 I HA 0.614 4.777 4.170 -0.010 0.000 0.292 96 I C 0.402 176.667 176.117 0.247 0.000 1.001 96 I CA -1.303 60.061 61.300 0.106 0.000 1.119 96 I CB 1.874 39.988 38.000 0.190 0.000 1.289 96 I HN 0.883 nan 8.210 nan 0.000 0.438 97 A N 7.625 130.608 122.820 0.271 0.000 2.310 97 A HA 0.885 5.199 4.320 -0.010 0.000 0.299 97 A C -0.675 177.192 177.584 0.473 0.000 1.147 97 A CA -0.252 51.966 52.037 0.301 0.000 0.818 97 A CB 0.643 19.757 19.000 0.189 0.000 1.096 97 A HN 0.698 nan 8.150 nan 0.000 0.495 98 L N 0.783 122.237 121.223 0.385 0.000 2.415 98 L HA 0.432 4.766 4.340 -0.010 0.000 0.256 98 L C -0.277 176.771 176.870 0.297 0.000 1.010 98 L CA -0.537 54.532 54.840 0.382 0.000 0.826 98 L CB 2.396 44.613 42.059 0.262 0.000 1.405 98 L HN 0.744 nan 8.230 nan 0.000 0.410 99 E N 1.209 121.590 120.200 0.302 0.000 2.042 99 E HA 0.118 4.462 4.350 -0.010 0.000 0.260 99 E C -0.137 176.521 176.600 0.096 0.000 0.975 99 E CA -0.132 56.384 56.400 0.192 0.000 0.799 99 E CB 0.812 30.654 29.700 0.236 0.000 1.131 99 E HN 0.516 nan 8.360 nan 0.000 0.423 100 E N 1.797 122.018 120.200 0.035 0.000 2.472 100 E HA -0.134 4.210 4.350 -0.010 0.000 0.200 100 E C 0.763 177.337 176.600 -0.044 0.000 1.046 100 E CA 0.495 56.865 56.400 -0.051 0.000 0.871 100 E CB 0.260 29.888 29.700 -0.121 0.000 0.806 100 E HN 0.414 nan 8.360 nan 0.000 0.533 101 E N 0.562 120.759 120.200 -0.004 0.000 2.481 101 E HA -0.022 4.322 4.350 -0.010 0.000 0.195 101 E C 0.961 177.567 176.600 0.011 0.000 1.047 101 E CA 0.343 56.742 56.400 -0.003 0.000 0.867 101 E CB 0.220 29.924 29.700 0.006 0.000 0.858 101 E HN 0.198 nan 8.360 nan 0.000 0.513 102 R N 0.452 120.969 120.500 0.030 0.000 2.662 102 R HA 0.264 4.597 4.340 -0.010 0.000 0.396 102 R C -0.590 175.736 176.300 0.042 0.000 1.096 102 R CA -0.030 56.096 56.100 0.043 0.000 1.081 102 R CB 1.312 31.655 30.300 0.072 0.000 1.382 102 R HN -0.167 nan 8.270 nan 0.000 0.580 103 V N 1.246 121.175 119.914 0.024 0.000 2.668 103 V HA 0.171 4.285 4.120 -0.010 0.000 0.304 103 V C 0.186 176.292 176.094 0.020 0.000 1.071 103 V CA -0.989 61.332 62.300 0.035 0.000 0.894 103 V CB 2.059 33.907 31.823 0.040 0.000 1.008 103 V HN 0.348 nan 8.190 nan 0.000 0.425 104 S N 4.336 120.060 115.700 0.041 0.000 2.593 104 S HA 0.282 4.746 4.470 -0.010 0.000 0.269 104 S C 1.007 175.636 174.600 0.049 0.000 1.334 104 S CA -0.223 57.997 58.200 0.033 0.000 1.015 104 S CB 1.067 64.290 63.200 0.039 0.000 0.912 104 S HN 0.728 nan 8.310 nan 0.000 0.541 105 L N 2.308 123.553 121.223 0.035 0.000 2.012 105 L HA -0.049 4.285 4.340 -0.010 0.000 0.210 105 L C 2.486 179.409 176.870 0.088 0.000 1.073 105 L CA 2.187 57.064 54.840 0.061 0.000 0.748 105 L CB -1.440 40.639 42.059 0.033 0.000 0.891 105 L HN 0.860 nan 8.230 nan 0.000 0.431 106 S N -0.474 115.255 115.700 0.048 0.000 2.368 106 S HA -0.160 4.304 4.470 -0.010 0.000 0.225 106 S C 1.811 176.421 174.600 0.017 0.000 1.030 106 S CA 1.506 59.722 58.200 0.026 0.000 0.999 106 S CB -0.588 62.621 63.200 0.016 0.000 0.844 106 S HN 0.468 nan 8.310 nan 0.000 0.459 107 L N 0.873 122.121 121.223 0.042 0.000 2.093 107 L HA 0.054 4.388 4.340 -0.010 0.000 0.208 107 L C 1.863 178.733 176.870 0.001 0.000 1.085 107 L CA 1.552 56.412 54.840 0.033 0.000 0.755 107 L CB -0.806 41.301 42.059 0.080 0.000 0.904 107 L HN 0.286 nan 8.230 nan 0.000 0.435 108 F N 0.086 119.963 119.950 -0.123 0.000 2.171 108 F HA -0.174 4.347 4.527 -0.010 0.000 0.300 108 F C 2.647 178.320 175.800 -0.212 0.000 1.090 108 F CA 1.487 59.360 58.000 -0.212 0.000 1.293 108 F CB -0.382 38.499 39.000 -0.198 0.000 1.013 108 F HN 0.065 nan 8.300 nan 0.000 0.486 109 R N 1.111 121.507 120.500 -0.173 0.000 2.073 109 R HA -0.116 4.218 4.340 -0.010 0.000 0.234 109 R C 2.384 178.519 176.300 -0.275 0.000 1.134 109 R CA 1.596 57.556 56.100 -0.233 0.000 0.952 109 R CB -0.598 29.652 30.300 -0.083 0.000 0.850 109 R HN 0.293 nan 8.270 nan 0.000 0.433 110 R N 0.472 120.843 120.500 -0.216 0.000 2.083 110 R HA -0.119 4.215 4.340 -0.010 0.000 0.237 110 R C 2.405 178.498 176.300 -0.345 0.000 1.137 110 R CA 1.998 57.962 56.100 -0.227 0.000 0.951 110 R CB -0.587 29.608 30.300 -0.174 0.000 0.851 110 R HN 0.427 nan 8.270 nan 0.000 0.434 111 I N -1.911 118.388 120.570 -0.452 0.000 2.439 111 I HA -0.079 4.085 4.170 -0.010 0.000 0.251 111 I C 1.849 177.526 176.117 -0.734 0.000 1.139 111 I CA 1.193 62.043 61.300 -0.749 0.000 1.438 111 I CB -0.259 37.312 38.000 -0.715 0.000 1.085 111 I HN -0.116 nan 8.210 nan 0.000 0.427 112 S N 1.500 116.834 115.700 -0.610 0.000 2.359 112 S HA -0.156 4.308 4.470 -0.010 0.000 0.224 112 S C 2.185 176.679 174.600 -0.176 0.000 1.035 112 S CA 1.982 59.958 58.200 -0.372 0.000 1.018 112 S CB -0.349 62.506 63.200 -0.576 0.000 0.876 112 S HN 0.565 nan 8.310 nan 0.000 0.448 113 S N 1.473 117.046 115.700 -0.211 0.000 2.383 113 S HA 0.019 4.483 4.470 -0.010 0.000 0.227 113 S C 2.208 176.754 174.600 -0.090 0.000 1.026 113 S CA 0.882 59.010 58.200 -0.120 0.000 0.981 113 S CB -0.428 62.700 63.200 -0.119 0.000 0.818 113 S HN 0.589 nan 8.310 nan 0.000 0.472 114 A N 1.198 123.917 122.820 -0.170 0.000 1.873 114 A HA 0.030 4.344 4.320 -0.010 0.000 0.215 114 A C 1.657 179.326 177.584 0.141 0.000 1.186 114 A CA 1.190 53.175 52.037 -0.087 0.000 0.616 114 A CB -0.667 18.203 19.000 -0.217 0.000 0.823 114 A HN 0.471 nan 8.150 nan 0.000 0.442 115 F N -0.372 119.595 119.950 0.028 0.000 2.558 115 F HA 0.236 4.756 4.527 -0.010 0.000 0.298 115 F C 2.291 178.097 175.800 0.011 0.000 1.119 115 F CA 0.117 58.138 58.000 0.036 0.000 1.451 115 F CB -1.265 37.789 39.000 0.091 0.000 1.091 115 F HN 0.408 nan 8.300 nan 0.000 0.563 116 G N 0.338 109.242 108.800 0.172 0.000 5.186 116 G HA2 -0.455 3.499 3.960 -0.010 0.000 0.291 116 G HA3 -0.455 3.499 3.960 -0.010 0.000 0.291 116 G C 1.354 176.301 174.900 0.078 0.000 1.394 116 G CA 0.930 46.084 45.100 0.091 0.000 1.121 116 G HN 0.346 nan 8.290 nan 0.000 0.802 117 D N 1.162 121.600 120.400 0.062 0.000 2.355 117 D HA 0.095 4.729 4.640 -0.010 0.000 0.206 117 D C 1.382 177.666 176.300 -0.027 0.000 1.010 117 D CA -0.008 54.003 54.000 0.019 0.000 0.875 117 D CB 0.124 40.924 40.800 0.001 0.000 0.966 117 D HN 0.292 nan 8.370 nan 0.000 0.512 118 R N 1.280 121.745 120.500 -0.058 0.000 2.678 118 R HA -0.012 4.322 4.340 -0.010 0.000 0.264 118 R C 0.487 176.517 176.300 -0.450 0.000 0.995 118 R CA 0.444 56.383 56.100 -0.270 0.000 1.098 118 R CB 0.261 30.347 30.300 -0.357 0.000 0.949 118 R HN -0.051 nan 8.270 nan 0.000 0.422 119 K N 2.427 122.560 120.400 -0.446 0.000 2.159 119 K HA 0.343 4.657 4.320 -0.010 0.000 0.266 119 K C -1.142 175.184 176.600 -0.456 0.000 0.975 119 K CA -0.440 55.667 56.287 -0.300 0.000 0.865 119 K CB 0.681 33.115 32.500 -0.110 0.000 1.087 119 K HN 0.276 nan 8.250 nan 0.000 0.446 120 F N 4.217 124.273 119.950 0.178 0.000 2.495 120 F HA 0.514 5.035 4.527 -0.010 0.000 0.327 120 F C -0.048 175.832 175.800 0.133 0.000 1.103 120 F CA -0.785 57.337 58.000 0.204 0.000 0.949 120 F CB 1.451 40.661 39.000 0.351 0.000 1.142 120 F HN 0.227 nan 8.300 nan 0.000 0.457 121 I N 1.840 122.580 120.570 0.283 0.000 2.499 121 I HA 0.432 4.596 4.170 -0.010 0.000 0.288 121 I C 0.185 176.387 176.117 0.141 0.000 1.048 121 I CA -0.858 60.539 61.300 0.162 0.000 1.062 121 I CB 1.995 40.055 38.000 0.099 0.000 1.238 121 I HN 0.725 nan 8.210 nan 0.000 0.426 122 G N 5.826 114.678 108.800 0.087 0.000 2.380 122 G HA2 0.486 4.440 3.960 -0.010 0.000 0.262 122 G HA3 0.486 4.440 3.960 -0.010 0.000 0.262 122 G C 0.298 175.217 174.900 0.033 0.000 1.243 122 G CA -0.268 44.867 45.100 0.058 0.000 0.865 122 G HN 0.813 nan 8.290 nan 0.000 0.513 123 I N -0.796 119.785 120.570 0.018 0.000 3.658 123 I HA 0.317 4.481 4.170 -0.010 0.000 0.328 123 I C 0.232 176.329 176.117 -0.033 0.000 1.567 123 I CA -0.471 60.806 61.300 -0.039 0.000 1.078 123 I CB 0.772 38.688 38.000 -0.140 0.000 1.267 123 I HN 0.267 nan 8.210 nan 0.000 0.495 124 D N 2.112 122.516 120.400 0.008 0.000 2.116 124 D HA -0.214 4.420 4.640 -0.010 0.000 0.193 124 D C 1.477 177.782 176.300 0.009 0.000 0.998 124 D CA 1.920 55.933 54.000 0.022 0.000 0.836 124 D CB 0.040 40.854 40.800 0.024 0.000 0.951 124 D HN 0.410 nan 8.370 nan 0.000 0.449 125 D N 0.319 120.719 120.400 0.001 0.000 2.117 125 D HA -0.129 4.505 4.640 -0.010 0.000 0.197 125 D C 1.979 178.278 176.300 -0.002 0.000 0.987 125 D CA 0.926 54.926 54.000 -0.000 0.000 0.829 125 D CB -0.203 40.596 40.800 -0.001 0.000 0.961 125 D HN 0.271 nan 8.370 nan 0.000 0.460 126 E N 0.226 120.420 120.200 -0.010 0.000 2.077 126 E HA -0.099 4.245 4.350 -0.010 0.000 0.193 126 E C 2.321 178.929 176.600 0.013 0.000 0.989 126 E CA 0.361 56.757 56.400 -0.007 0.000 0.800 126 E CB -0.135 29.547 29.700 -0.031 0.000 0.746 126 E HN 0.079 nan 8.360 nan 0.000 0.452 127 V N 1.144 121.066 119.914 0.013 0.000 2.358 127 V HA -0.256 3.858 4.120 -0.010 0.000 0.246 127 V C 1.964 178.055 176.094 -0.004 0.000 1.047 127 V CA 1.725 64.067 62.300 0.069 0.000 1.035 127 V CB -0.388 31.510 31.823 0.125 0.000 0.658 127 V HN 0.202 nan 8.190 nan 0.000 0.452 128 K N -0.126 120.268 120.400 -0.011 0.000 2.097 128 K HA -0.263 4.051 4.320 -0.010 0.000 0.206 128 K C 2.277 178.859 176.600 -0.030 0.000 1.049 128 K CA 1.669 57.937 56.287 -0.033 0.000 0.933 128 K CB -0.192 32.302 32.500 -0.010 0.000 0.717 128 K HN 0.350 nan 8.250 nan 0.000 0.442 129 Q N 0.974 120.771 119.800 -0.006 0.000 2.124 129 Q HA -0.064 4.269 4.340 -0.010 0.000 0.202 129 Q C 1.861 177.871 176.000 0.016 0.000 0.977 129 Q CA 1.562 57.369 55.803 0.007 0.000 0.850 129 Q CB 0.006 28.752 28.738 0.015 0.000 0.901 129 Q HN 0.272 nan 8.270 nan 0.000 0.429 130 M N -0.745 118.869 119.600 0.024 0.000 2.099 130 M HA -0.126 4.347 4.480 -0.010 0.000 0.262 130 M C 2.177 178.482 176.300 0.008 0.000 1.067 130 M CA 1.659 56.999 55.300 0.068 0.000 1.124 130 M CB -0.187 32.512 32.600 0.165 0.000 1.353 130 M HN 0.115 nan 8.290 nan 0.000 0.410 131 R N -0.212 120.176 120.500 -0.186 0.000 2.189 131 R HA -0.068 4.265 4.340 -0.010 0.000 0.223 131 R C 2.095 178.357 176.300 -0.064 0.000 1.092 131 R CA 1.018 56.953 56.100 -0.274 0.000 0.989 131 R CB -0.261 29.777 30.300 -0.437 0.000 0.876 131 R HN 0.397 nan 8.270 nan 0.000 0.457 132 M N 0.349 119.934 119.600 -0.025 0.000 2.296 132 M HA -0.050 4.424 4.480 -0.010 0.000 0.265 132 M C -0.239 176.087 176.300 0.043 0.000 1.064 132 M CA 1.079 56.389 55.300 0.017 0.000 1.109 132 M CB 0.668 33.278 32.600 0.017 0.000 1.396 132 M HN -0.177 nan 8.290 nan 0.000 0.430 133 V N 2.245 122.188 119.914 0.048 0.000 2.328 133 V HA 0.231 4.345 4.120 -0.010 0.000 0.278 133 V C -0.408 175.727 176.094 0.068 0.000 1.021 133 V CA -0.797 61.536 62.300 0.056 0.000 0.838 133 V CB 1.021 32.875 31.823 0.052 0.000 0.999 133 V HN 0.115 nan 8.190 nan 0.000 0.447 134 K N 3.367 123.800 120.400 0.054 0.000 2.185 134 K HA 0.393 4.707 4.320 -0.010 0.000 0.271 134 K C -0.056 176.557 176.600 0.022 0.000 1.013 134 K CA -0.396 55.919 56.287 0.048 0.000 0.943 134 K CB 0.570 33.078 32.500 0.013 0.000 0.998 134 K HN 0.864 nan 8.250 nan 0.000 0.468 135 D N -0.361 120.046 120.400 0.012 0.000 2.387 135 D HA 0.089 4.723 4.640 -0.010 0.000 0.255 135 D C 0.673 176.947 176.300 -0.043 0.000 1.081 135 D CA -0.587 53.407 54.000 -0.010 0.000 0.994 135 D CB 0.667 41.461 40.800 -0.010 0.000 1.127 135 D HN 0.401 nan 8.370 nan 0.000 0.513 136 E N 0.401 120.577 120.200 -0.040 0.000 2.130 136 E HA -0.112 4.232 4.350 -0.010 0.000 0.196 136 E C 2.105 178.660 176.600 -0.074 0.000 0.998 136 E CA 1.966 58.335 56.400 -0.052 0.000 0.806 136 E CB -0.845 28.834 29.700 -0.036 0.000 0.738 136 E HN 0.669 nan 8.360 nan 0.000 0.459 137 G N 0.184 108.940 108.800 -0.075 0.000 2.422 137 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.218 137 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.218 137 G C 1.429 176.221 174.900 -0.180 0.000 1.146 137 G CA 0.842 45.887 45.100 -0.092 0.000 0.769 137 G HN 0.366 nan 8.290 nan 0.000 0.547 138 E N -0.007 120.046 120.200 -0.245 0.000 2.072 138 E HA -0.016 4.328 4.350 -0.010 0.000 0.191 138 E C 2.498 178.838 176.600 -0.433 0.000 0.985 138 E CA 0.465 56.542 56.400 -0.538 0.000 0.801 138 E CB -0.126 29.337 29.700 -0.396 0.000 0.750 138 E HN 0.466 nan 8.360 nan 0.000 0.452 139 I N 1.498 121.937 120.570 -0.218 0.000 2.361 139 I HA -0.259 3.905 4.170 -0.010 0.000 0.251 139 I C 2.099 178.143 176.117 -0.122 0.000 1.133 139 I CA 1.200 62.413 61.300 -0.145 0.000 1.413 139 I CB -0.289 37.654 38.000 -0.095 0.000 1.073 139 I HN 0.114 nan 8.210 nan 0.000 0.424 140 E N 0.988 121.119 120.200 -0.114 0.000 2.106 140 E HA -0.216 4.128 4.350 -0.010 0.000 0.192 140 E C 2.120 178.693 176.600 -0.045 0.000 0.984 140 E CA 1.031 57.390 56.400 -0.069 0.000 0.806 140 E CB -0.046 29.625 29.700 -0.048 0.000 0.750 140 E HN 0.474 nan 8.360 nan 0.000 0.458 141 K N 0.574 120.924 120.400 -0.082 0.000 2.097 141 K HA -0.068 4.246 4.320 -0.010 0.000 0.205 141 K C 2.151 178.802 176.600 0.084 0.000 1.050 141 K CA 0.892 57.206 56.287 0.045 0.000 0.938 141 K CB -0.047 32.416 32.500 -0.061 0.000 0.718 141 K HN 0.108 nan 8.250 nan 0.000 0.442 142 I N 1.360 121.912 120.570 -0.029 0.000 2.252 142 I HA -0.278 3.886 4.170 -0.010 0.000 0.245 142 I C 2.104 178.227 176.117 0.011 0.000 1.102 142 I CA 1.298 62.623 61.300 0.042 0.000 1.385 142 I CB -0.163 37.839 38.000 0.002 0.000 1.064 142 I HN 0.112 nan 8.210 nan 0.000 0.414 143 K N 0.198 120.581 120.400 -0.029 0.000 2.097 143 K HA -0.257 4.057 4.320 -0.010 0.000 0.206 143 K C 2.174 178.740 176.600 -0.056 0.000 1.049 143 K CA 1.388 57.648 56.287 -0.044 0.000 0.933 143 K CB -0.151 32.317 32.500 -0.053 0.000 0.717 143 K HN 0.145 nan 8.250 nan 0.000 0.442 144 Q N 0.773 120.533 119.800 -0.066 0.000 2.079 144 Q HA -0.058 4.276 4.340 -0.010 0.000 0.200 144 Q C 1.832 177.728 176.000 -0.174 0.000 0.974 144 Q CA 1.722 57.410 55.803 -0.191 0.000 0.840 144 Q CB -0.204 28.326 28.738 -0.347 0.000 0.898 144 Q HN 0.300 nan 8.270 nan 0.000 0.430 145 A N 0.062 122.877 122.820 -0.008 0.000 1.933 145 A HA -0.142 4.172 4.320 -0.010 0.000 0.218 145 A C 2.093 179.682 177.584 0.008 0.000 1.175 145 A CA 1.448 53.522 52.037 0.061 0.000 0.628 145 A CB -0.683 18.407 19.000 0.150 0.000 0.814 145 A HN 0.472 nan 8.150 nan 0.000 0.444 146 I N -0.514 120.048 120.570 -0.013 0.000 2.252 146 I HA -0.235 3.929 4.170 -0.010 0.000 0.245 146 I C 2.469 178.574 176.117 -0.020 0.000 1.102 146 I CA 1.467 62.749 61.300 -0.030 0.000 1.385 146 I CB -0.427 37.546 38.000 -0.046 0.000 1.064 146 I HN 0.428 nan 8.210 nan 0.000 0.414 147 E N 0.961 121.136 120.200 -0.043 0.000 2.077 147 E HA -0.214 4.130 4.350 -0.010 0.000 0.193 147 E C 2.280 178.865 176.600 -0.025 0.000 0.989 147 E CA 1.306 57.684 56.400 -0.038 0.000 0.800 147 E CB -0.122 29.535 29.700 -0.073 0.000 0.746 147 E HN 0.485 nan 8.360 nan 0.000 0.452 148 I N 1.087 121.626 120.570 -0.052 0.000 2.226 148 I HA -0.277 3.886 4.170 -0.010 0.000 0.245 148 I C 2.403 178.546 176.117 0.042 0.000 1.100 148 I CA 0.908 62.190 61.300 -0.030 0.000 1.374 148 I CB -0.185 37.787 38.000 -0.048 0.000 1.057 148 I HN 0.005 nan 8.210 nan 0.000 0.413 149 S N 0.328 116.078 115.700 0.083 0.000 2.356 149 S HA -0.209 4.255 4.470 -0.010 0.000 0.223 149 S C 1.857 176.654 174.600 0.329 0.000 1.032 149 S CA 1.448 59.780 58.200 0.221 0.000 1.005 149 S CB -0.333 62.958 63.200 0.152 0.000 0.867 149 S HN 0.491 nan 8.310 nan 0.000 0.449 150 E N 0.897 121.223 120.200 0.210 0.000 2.072 150 E HA -0.066 4.278 4.350 -0.010 0.000 0.191 150 E C 2.416 179.120 176.600 0.174 0.000 0.985 150 E CA 0.621 57.149 56.400 0.214 0.000 0.801 150 E CB -0.124 29.646 29.700 0.117 0.000 0.750 150 E HN 0.384 nan 8.360 nan 0.000 0.452 151 R N 0.687 121.243 120.500 0.094 0.000 2.073 151 R HA -0.103 4.231 4.340 -0.010 0.000 0.234 151 R C 2.433 178.750 176.300 0.028 0.000 1.134 151 R CA 1.207 57.336 56.100 0.048 0.000 0.952 151 R CB -0.382 29.923 30.300 0.008 0.000 0.850 151 R HN 0.112 nan 8.270 nan 0.000 0.433 152 A N 0.865 123.703 122.820 0.031 0.000 1.933 152 A HA -0.195 4.119 4.320 -0.010 0.000 0.218 152 A C 1.960 179.510 177.584 -0.058 0.000 1.175 152 A CA 1.110 53.134 52.037 -0.022 0.000 0.628 152 A CB -0.614 18.379 19.000 -0.012 0.000 0.814 152 A HN 0.363 nan 8.150 nan 0.000 0.444 153 F N 0.668 120.505 119.950 -0.189 0.000 2.075 153 F HA -0.150 4.373 4.527 -0.007 0.000 0.297 153 F C 1.912 177.544 175.800 -0.279 0.000 1.113 153 F CA 1.853 59.637 58.000 -0.361 0.000 1.218 153 F CB -0.312 38.441 39.000 -0.412 0.000 0.984 153 F HN 0.141 nan 8.300 nan 0.000 0.472 154 L N 0.032 121.194 121.223 -0.102 0.000 2.083 154 L HA -0.213 4.121 4.340 -0.010 0.000 0.209 154 L C 2.344 179.099 176.870 -0.190 0.000 1.083 154 L CA 1.715 56.462 54.840 -0.155 0.000 0.752 154 L CB -0.791 41.289 42.059 0.035 0.000 0.899 154 L HN 0.222 nan 8.230 nan 0.000 0.433 155 E N -0.655 119.459 120.200 -0.144 0.000 2.107 155 E HA -0.143 4.201 4.350 -0.010 0.000 0.191 155 E C 2.113 178.612 176.600 -0.168 0.000 0.982 155 E CA 1.564 57.890 56.400 -0.123 0.000 0.809 155 E CB -0.053 29.594 29.700 -0.089 0.000 0.756 155 E HN 0.439 nan 8.360 nan 0.000 0.459 156 T N 1.166 115.574 114.554 -0.243 0.000 2.812 156 T HA -0.118 4.226 4.350 -0.010 0.000 0.264 156 T C 2.267 176.775 174.700 -0.321 0.000 1.042 156 T CA 1.376 63.321 62.100 -0.258 0.000 1.140 156 T CB -0.235 68.460 68.868 -0.289 0.000 0.870 156 T HN 0.180 nan 8.240 nan 0.000 0.445 157 V N 0.604 120.212 119.914 -0.511 0.000 2.469 157 V HA -0.139 3.975 4.120 -0.010 0.000 0.251 157 V C 2.047 177.998 176.094 -0.239 0.000 1.064 157 V CA 1.338 63.358 62.300 -0.466 0.000 1.066 157 V CB -0.836 30.581 31.823 -0.678 0.000 0.667 157 V HN 0.286 nan 8.190 nan 0.000 0.461 158 Q N 0.318 120.006 119.800 -0.186 0.000 2.482 158 Q HA 0.030 4.364 4.340 -0.010 0.000 0.209 158 Q C 1.914 177.862 176.000 -0.086 0.000 0.961 158 Q CA 0.994 56.734 55.803 -0.104 0.000 0.945 158 Q CB 0.079 28.772 28.738 -0.076 0.000 1.012 158 Q HN 0.822 nan 8.270 nan 0.000 0.515 159 Q N -0.476 119.262 119.800 -0.103 0.000 2.247 159 Q HA 0.254 4.588 4.340 -0.010 0.000 0.211 159 Q C 0.138 176.095 176.000 -0.072 0.000 0.861 159 Q CA -0.245 55.514 55.803 -0.073 0.000 0.949 159 Q CB 1.026 29.726 28.738 -0.063 0.000 1.115 159 Q HN 0.285 nan 8.270 nan 0.000 0.507 160 I N 2.439 122.952 120.570 -0.094 0.000 2.683 160 I HA -0.016 4.147 4.170 -0.010 0.000 0.286 160 I C 0.128 176.213 176.117 -0.053 0.000 1.175 160 I CA 0.649 61.902 61.300 -0.079 0.000 1.429 160 I CB 0.359 38.301 38.000 -0.097 0.000 1.371 160 I HN -0.012 nan 8.210 nan 0.000 0.569 161 R N 4.966 125.442 120.500 -0.040 0.000 2.621 161 R HA 0.636 4.970 4.340 -0.010 0.000 0.292 161 R C -0.575 175.712 176.300 -0.023 0.000 0.969 161 R CA -0.924 55.158 56.100 -0.029 0.000 0.887 161 R CB 1.888 32.173 30.300 -0.025 0.000 1.180 161 R HN 0.710 nan 8.270 nan 0.000 0.450 162 A N 1.004 123.813 122.820 -0.019 0.000 2.511 162 A HA 0.432 4.746 4.320 -0.010 0.000 0.242 162 A C 1.252 178.830 177.584 -0.011 0.000 1.069 162 A CA 1.104 53.133 52.037 -0.013 0.000 0.763 162 A CB -0.202 18.791 19.000 -0.012 0.000 1.001 162 A HN 0.981 nan 8.150 nan 0.000 0.498 163 G N 0.941 109.737 108.800 -0.008 0.000 2.259 163 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.217 163 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.217 163 G C 0.370 175.266 174.900 -0.007 0.000 1.001 163 G CA 0.228 45.324 45.100 -0.006 0.000 0.627 163 G HN 0.724 nan 8.290 nan 0.000 0.501 164 M N 2.275 121.869 119.600 -0.010 0.000 2.240 164 M HA 0.448 4.922 4.480 -0.010 0.000 0.333 164 M C 1.383 177.681 176.300 -0.004 0.000 1.110 164 M CA 0.651 55.945 55.300 -0.010 0.000 1.173 164 M CB 0.782 33.372 32.600 -0.017 0.000 1.458 164 M HN 0.455 nan 8.290 nan 0.000 0.458 165 T N -1.907 112.646 114.554 -0.002 0.000 2.874 165 T HA 0.252 4.596 4.350 -0.010 0.000 0.281 165 T C 0.741 175.446 174.700 0.008 0.000 0.994 165 T CA -0.790 61.314 62.100 0.006 0.000 1.015 165 T CB 0.964 69.837 68.868 0.007 0.000 1.028 165 T HN 0.716 nan 8.240 nan 0.000 0.523 166 E N 0.397 120.609 120.200 0.018 0.000 2.077 166 E HA -0.141 4.202 4.350 -0.010 0.000 0.193 166 E C 2.118 178.732 176.600 0.024 0.000 0.989 166 E CA 1.114 57.530 56.400 0.026 0.000 0.800 166 E CB -0.091 29.633 29.700 0.041 0.000 0.746 166 E HN 0.637 nan 8.360 nan 0.000 0.452 167 K N 0.859 121.273 120.400 0.022 0.000 2.097 167 K HA -0.154 4.160 4.320 -0.010 0.000 0.206 167 K C 2.052 178.658 176.600 0.010 0.000 1.049 167 K CA 1.087 57.386 56.287 0.020 0.000 0.933 167 K CB -0.011 32.501 32.500 0.019 0.000 0.717 167 K HN 0.158 nan 8.250 nan 0.000 0.442 168 E N 0.671 120.873 120.200 0.002 0.000 2.106 168 E HA -0.151 4.193 4.350 -0.010 0.000 0.192 168 E C 2.012 178.606 176.600 -0.010 0.000 0.984 168 E CA 0.918 57.314 56.400 -0.007 0.000 0.806 168 E CB -0.045 29.648 29.700 -0.012 0.000 0.750 168 E HN 0.290 nan 8.360 nan 0.000 0.458 169 I N 1.003 121.565 120.570 -0.012 0.000 2.252 169 I HA -0.241 3.923 4.170 -0.010 0.000 0.245 169 I C 2.568 178.671 176.117 -0.023 0.000 1.102 169 I CA 0.826 62.109 61.300 -0.028 0.000 1.385 169 I CB -0.309 37.672 38.000 -0.033 0.000 1.064 169 I HN 0.070 nan 8.210 nan 0.000 0.414 170 A N 0.888 123.708 122.820 0.000 0.000 1.877 170 A HA -0.183 4.131 4.320 -0.010 0.000 0.216 170 A C 2.552 180.144 177.584 0.013 0.000 1.186 170 A CA 1.947 53.992 52.037 0.012 0.000 0.620 170 A CB -0.851 18.169 19.000 0.034 0.000 0.822 170 A HN 0.429 nan 8.150 nan 0.000 0.443 171 A N -0.615 122.214 122.820 0.016 0.000 1.902 171 A HA -0.025 4.288 4.320 -0.010 0.000 0.217 171 A C 2.134 179.751 177.584 0.054 0.000 1.181 171 A CA 1.747 53.800 52.037 0.027 0.000 0.623 171 A CB -0.594 18.412 19.000 0.009 0.000 0.818 171 A HN 0.727 nan 8.150 nan 0.000 0.443 172 L N -0.785 120.460 121.223 0.038 0.000 2.056 172 L HA -0.082 4.252 4.340 -0.010 0.000 0.207 172 L C 2.194 179.104 176.870 0.068 0.000 1.078 172 L CA 1.958 56.845 54.840 0.077 0.000 0.749 172 L CB -0.626 41.446 42.059 0.022 0.000 0.901 172 L HN 0.339 nan 8.230 nan 0.000 0.433 173 L N -0.294 120.924 121.223 -0.008 0.000 2.046 173 L HA -0.171 4.163 4.340 -0.010 0.000 0.208 173 L C 2.362 179.224 176.870 -0.013 0.000 1.077 173 L CA 1.781 56.587 54.840 -0.055 0.000 0.747 173 L CB -0.757 41.234 42.059 -0.113 0.000 0.896 173 L HN 0.404 nan 8.230 nan 0.000 0.432 174 E N -1.698 118.516 120.200 0.024 0.000 2.150 174 E HA -0.263 4.081 4.350 -0.010 0.000 0.193 174 E C 2.019 178.658 176.600 0.066 0.000 0.985 174 E CA 1.344 57.765 56.400 0.035 0.000 0.814 174 E CB -0.334 29.387 29.700 0.034 0.000 0.752 174 E HN 0.639 nan 8.360 nan 0.000 0.466 175 Y N 1.723 122.011 120.300 -0.020 0.000 2.200 175 Y HA -0.183 4.362 4.550 -0.008 0.000 0.290 175 Y C 2.243 178.135 175.900 -0.013 0.000 1.137 175 Y CA 1.780 59.871 58.100 -0.015 0.000 1.163 175 Y CB -0.554 37.895 38.460 -0.020 0.000 0.988 175 Y HN -0.134 nan 8.280 nan 0.000 0.518 176 T N 1.263 115.647 114.554 -0.283 0.000 2.821 176 T HA -0.178 4.166 4.350 -0.010 0.000 0.267 176 T C 1.984 176.552 174.700 -0.221 0.000 1.046 176 T CA 1.846 63.729 62.100 -0.362 0.000 1.139 176 T CB -0.274 68.487 68.868 -0.180 0.000 0.871 176 T HN 0.367 nan 8.240 nan 0.000 0.454 177 M N 0.435 119.970 119.600 -0.109 0.000 2.117 177 M HA -0.065 4.409 4.480 -0.010 0.000 0.262 177 M C 2.585 178.852 176.300 -0.055 0.000 1.065 177 M CA 1.443 56.715 55.300 -0.046 0.000 1.114 177 M CB -0.284 32.322 32.600 0.010 0.000 1.361 177 M HN 0.036 nan 8.290 nan 0.000 0.408 178 R N 1.573 122.033 120.500 -0.067 0.000 2.073 178 R HA -0.161 4.173 4.340 -0.010 0.000 0.234 178 R C 2.057 178.310 176.300 -0.079 0.000 1.134 178 R CA 1.871 57.947 56.100 -0.040 0.000 0.952 178 R CB -0.343 29.958 30.300 0.001 0.000 0.850 178 R HN 0.451 nan 8.270 nan 0.000 0.433 179 K N -0.420 119.859 120.400 -0.202 0.000 2.362 179 K HA -0.052 4.262 4.320 -0.010 0.000 0.200 179 K C 0.896 177.424 176.600 -0.121 0.000 1.046 179 K CA 1.232 57.404 56.287 -0.191 0.000 0.952 179 K CB 0.124 32.405 32.500 -0.364 0.000 0.753 179 K HN 0.087 nan 8.250 nan 0.000 0.466 180 E N 0.393 120.526 120.200 -0.111 0.000 2.502 180 E HA 0.017 4.361 4.350 -0.010 0.000 0.194 180 E C 0.898 177.477 176.600 -0.035 0.000 1.062 180 E CA 0.816 57.174 56.400 -0.071 0.000 0.867 180 E CB 0.846 30.505 29.700 -0.067 0.000 0.888 180 E HN 0.683 nan 8.360 nan 0.000 0.510 181 G N 0.612 109.409 108.800 -0.005 0.000 2.205 181 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.180 181 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.180 181 G C 0.465 175.446 174.900 0.135 0.000 1.004 181 G CA -0.109 45.026 45.100 0.060 0.000 0.670 181 G HN 0.424 nan 8.290 nan 0.000 0.496 182 A N 0.605 123.477 122.820 0.086 0.000 2.477 182 A HA 0.580 4.894 4.320 -0.010 0.000 0.246 182 A C 1.175 178.818 177.584 0.100 0.000 1.078 182 A CA 1.188 53.295 52.037 0.117 0.000 0.770 182 A CB 0.407 19.443 19.000 0.060 0.000 1.011 182 A HN 0.520 nan 8.150 nan 0.000 0.494 183 E N 1.684 121.947 120.200 0.104 0.000 2.208 183 E HA 0.149 4.493 4.350 -0.010 0.000 0.193 183 E C 0.882 177.495 176.600 0.022 0.000 0.988 183 E CA 0.971 57.391 56.400 0.034 0.000 0.828 183 E CB 0.081 29.772 29.700 -0.014 0.000 0.763 183 E HN 0.958 nan 8.360 nan 0.000 0.478 184 G N -0.627 108.191 108.800 0.030 0.000 2.335 184 G HA2 0.274 4.227 3.960 -0.010 0.000 0.291 184 G HA3 0.274 4.227 3.960 -0.010 0.000 0.291 184 G C -1.168 173.735 174.900 0.004 0.000 1.261 184 G CA -0.260 44.849 45.100 0.015 0.000 0.871 184 G HN 0.260 nan 8.290 nan 0.000 0.491 185 V N -1.788 118.115 119.914 -0.019 0.000 2.547 185 V HA 0.790 4.904 4.120 -0.010 0.000 0.299 185 V C 1.338 177.394 176.094 -0.062 0.000 1.040 185 V CA 0.423 62.679 62.300 -0.073 0.000 0.913 185 V CB 0.942 32.696 31.823 -0.115 0.000 0.992 185 V HN 2.001 nan 8.190 nan 0.000 0.449 186 A N 3.759 126.524 122.820 -0.091 0.000 1.972 186 A HA 0.344 4.658 4.320 -0.010 0.000 0.219 186 A C 0.706 178.431 177.584 0.236 0.000 1.169 186 A CA 1.923 54.015 52.037 0.092 0.000 0.635 186 A CB -0.594 18.553 19.000 0.244 0.000 0.810 186 A HN 1.650 nan 8.150 nan 0.000 0.446 187 F N -4.043 115.938 119.950 0.051 0.000 2.770 187 F HA 0.481 5.001 4.527 -0.010 0.000 0.313 187 F C -1.758 174.080 175.800 0.063 0.000 1.154 187 F CA -2.232 55.797 58.000 0.049 0.000 0.923 187 F CB 0.181 39.208 39.000 0.046 0.000 1.301 187 F HN -0.223 nan 8.300 nan 0.000 0.449 188 D N 1.984 122.491 120.400 0.177 0.000 2.434 188 D HA 0.125 4.758 4.640 -0.010 0.000 0.252 188 D C 0.081 176.459 176.300 0.130 0.000 1.185 188 D CA 0.490 54.547 54.000 0.094 0.000 0.886 188 D CB 1.199 42.068 40.800 0.116 0.000 1.148 188 D HN 0.619 nan 8.370 nan 0.000 0.483 189 T N 2.949 117.509 114.554 0.011 0.000 2.905 189 T HA 0.053 4.397 4.350 -0.010 0.000 0.299 189 T C 0.900 175.705 174.700 0.174 0.000 1.024 189 T CA 0.151 62.297 62.100 0.077 0.000 1.151 189 T CB 0.266 69.165 68.868 0.052 0.000 0.987 189 T HN 0.192 nan 8.240 nan 0.000 0.535 190 I N 3.382 124.108 120.570 0.260 0.000 2.336 190 I HA 0.394 4.558 4.170 -0.010 0.000 0.292 190 I C -0.397 175.829 176.117 0.182 0.000 0.991 190 I CA -0.727 60.702 61.300 0.215 0.000 1.227 190 I CB 1.544 39.683 38.000 0.232 0.000 1.366 190 I HN 0.275 nan 8.210 nan 0.000 0.466 191 V N 6.113 126.106 119.914 0.132 0.000 2.462 191 V HA 0.557 4.671 4.120 -0.010 0.000 0.288 191 V C -0.162 175.992 176.094 0.100 0.000 1.020 191 V CA -0.496 61.870 62.300 0.111 0.000 0.857 191 V CB 1.491 33.358 31.823 0.074 0.000 1.013 191 V HN 0.801 nan 8.190 nan 0.000 0.431 192 A N 3.800 126.688 122.820 0.113 0.000 2.291 192 A HA 0.870 5.184 4.320 -0.010 0.000 0.311 192 A C 0.102 177.750 177.584 0.107 0.000 1.224 192 A CA -0.358 51.743 52.037 0.107 0.000 0.821 192 A CB 1.234 20.305 19.000 0.119 0.000 1.172 192 A HN 0.958 nan 8.150 nan 0.000 0.494 193 S N 2.092 117.845 115.700 0.087 0.000 2.578 193 S HA 0.864 5.328 4.470 -0.010 0.000 0.301 193 S C 0.762 175.413 174.600 0.085 0.000 1.091 193 S CA 0.122 58.370 58.200 0.080 0.000 1.032 193 S CB 1.244 64.477 63.200 0.056 0.000 1.064 193 S HN 2.585 nan 8.310 nan 0.000 0.508 194 G N 0.987 109.839 108.800 0.086 0.000 2.596 194 G HA2 -0.415 3.539 3.960 -0.010 0.000 0.295 194 G HA3 -0.415 3.539 3.960 -0.010 0.000 0.295 194 G C 1.289 176.268 174.900 0.132 0.000 1.240 194 G CA 1.163 46.321 45.100 0.096 0.000 0.985 194 G HN 2.184 nan 8.290 nan 0.000 0.555 195 C N 0.040 119.405 119.300 0.109 0.000 2.410 195 C HA 0.136 4.590 4.460 -0.010 0.000 0.281 195 C C 2.671 177.721 174.990 0.100 0.000 1.318 195 C CA 1.741 60.822 59.018 0.104 0.000 1.776 195 C CB -1.506 26.278 27.740 0.074 0.000 1.942 195 C HN 0.677 nan 8.230 nan 0.000 0.508 196 R N 2.171 122.727 120.500 0.094 0.000 2.189 196 R HA -0.070 4.264 4.340 -0.010 0.000 0.223 196 R C 2.491 178.861 176.300 0.116 0.000 1.092 196 R CA 1.590 57.744 56.100 0.090 0.000 0.989 196 R CB -0.434 29.912 30.300 0.077 0.000 0.876 196 R HN 0.843 nan 8.270 nan 0.000 0.457 197 S N 0.603 116.393 115.700 0.149 0.000 2.469 197 S HA -0.052 4.412 4.470 -0.010 0.000 0.238 197 S C 1.966 176.720 174.600 0.256 0.000 0.998 197 S CA 0.898 59.216 58.200 0.196 0.000 0.957 197 S CB 0.058 63.385 63.200 0.212 0.000 0.764 197 S HN 0.323 nan 8.310 nan 0.000 0.514 198 A N 0.775 123.718 122.820 0.204 0.000 2.235 198 A HA 0.432 4.746 4.320 -0.010 0.000 0.208 198 A C 0.777 178.452 177.584 0.151 0.000 1.172 198 A CA 0.006 52.176 52.037 0.221 0.000 0.786 198 A CB -0.435 18.622 19.000 0.095 0.000 0.804 198 A HN 0.578 nan 8.150 nan 0.000 0.479 199 L N 0.138 121.407 121.223 0.078 0.000 2.259 199 L HA 0.232 4.565 4.340 -0.010 0.000 0.288 199 L C -1.732 175.040 176.870 -0.163 0.000 1.051 199 L CA -1.828 52.994 54.840 -0.029 0.000 0.824 199 L CB 1.330 43.405 42.059 0.027 0.000 1.206 199 L HN 0.050 nan 8.230 nan 0.000 0.429 200 P HA -0.177 nan 4.420 nan 0.000 0.217 200 P C 0.482 177.503 177.300 -0.465 0.000 1.151 200 P CA 1.589 64.224 63.100 -0.774 0.000 0.849 200 P CB 0.155 31.349 31.700 -0.844 0.000 0.787 201 H N -2.855 116.123 119.070 -0.154 0.000 2.674 201 H HA 0.364 4.914 4.556 -0.011 0.000 0.274 201 H C 0.996 176.313 175.328 -0.018 0.000 1.121 201 H CA -0.401 55.608 56.048 -0.064 0.000 1.132 201 H CB -0.355 29.372 29.762 -0.059 0.000 1.606 201 H HN -0.025 nan 8.280 nan 0.000 0.558 202 G N 1.813 110.656 108.800 0.070 0.000 2.272 202 G HA2 0.067 4.021 3.960 -0.010 0.000 0.247 202 G HA3 0.067 4.021 3.960 -0.010 0.000 0.247 202 G C 0.063 175.013 174.900 0.083 0.000 1.272 202 G CA -0.398 44.745 45.100 0.072 0.000 0.921 202 G HN 0.058 nan 8.290 nan 0.000 0.495 203 K N 1.288 121.737 120.400 0.082 0.000 2.090 203 K HA 0.542 4.856 4.320 -0.010 0.000 0.249 203 K C 0.581 177.229 176.600 0.079 0.000 0.995 203 K CA -0.679 55.662 56.287 0.089 0.000 0.914 203 K CB 1.297 33.846 32.500 0.082 0.000 1.057 203 K HN 0.548 nan 8.250 nan 0.000 0.462 204 A N 1.240 124.110 122.820 0.083 0.000 2.520 204 A HA 0.244 4.558 4.320 -0.010 0.000 0.245 204 A C 0.525 178.141 177.584 0.053 0.000 1.072 204 A CA 0.269 52.347 52.037 0.068 0.000 0.761 204 A CB -0.398 18.642 19.000 0.066 0.000 1.004 204 A HN 0.732 nan 8.150 nan 0.000 0.499 205 S N 0.736 116.463 115.700 0.046 0.000 2.841 205 S HA 0.521 4.985 4.470 -0.010 0.000 0.318 205 S C -0.064 174.554 174.600 0.029 0.000 1.127 205 S CA -0.475 57.747 58.200 0.036 0.000 0.883 205 S CB 1.069 64.291 63.200 0.037 0.000 1.271 205 S HN 0.486 nan 8.310 nan 0.000 0.567 206 D N 0.599 121.013 120.400 0.024 0.000 2.349 206 D HA 0.111 4.745 4.640 -0.010 0.000 0.224 206 D C 0.304 176.615 176.300 0.018 0.000 1.029 206 D CA 0.312 54.323 54.000 0.018 0.000 0.879 206 D CB -0.133 40.676 40.800 0.014 0.000 0.906 206 D HN 0.478 nan 8.370 nan 0.000 0.528 207 K N 1.093 121.507 120.400 0.024 0.000 2.484 207 K HA 0.059 4.373 4.320 -0.010 0.000 0.280 207 K C -0.287 176.326 176.600 0.021 0.000 1.013 207 K CA -0.120 56.182 56.287 0.024 0.000 1.029 207 K CB 0.766 33.285 32.500 0.032 0.000 0.902 207 K HN -0.262 nan 8.250 nan 0.000 0.481 208 V N 5.657 125.581 119.914 0.017 0.000 2.583 208 V HA 0.057 4.170 4.120 -0.010 0.000 0.287 208 V C 0.042 176.145 176.094 0.014 0.000 1.051 208 V CA -0.632 61.675 62.300 0.012 0.000 1.010 208 V CB 1.160 32.988 31.823 0.008 0.000 0.988 208 V HN 0.638 nan 8.190 nan 0.000 0.478 209 V N 2.889 122.810 119.914 0.011 0.000 2.498 209 V HA 0.599 4.713 4.120 -0.010 0.000 0.279 209 V C -0.130 175.967 176.094 0.005 0.000 1.048 209 V CA -0.401 61.906 62.300 0.011 0.000 0.967 209 V CB 0.747 32.574 31.823 0.007 0.000 0.988 209 V HN 0.944 nan 8.190 nan 0.000 0.473 210 E N 3.146 123.350 120.200 0.006 0.000 2.299 210 E HA 0.508 4.852 4.350 -0.010 0.000 0.260 210 E C -0.613 175.985 176.600 -0.004 0.000 0.944 210 E CA -1.217 55.184 56.400 0.002 0.000 0.815 210 E CB 1.866 31.569 29.700 0.005 0.000 1.252 210 E HN 0.784 nan 8.360 nan 0.000 0.418 211 R N 0.145 120.640 120.500 -0.007 0.000 2.570 211 R HA 0.131 4.465 4.340 -0.010 0.000 0.277 211 R C 0.709 177.000 176.300 -0.016 0.000 1.039 211 R CA 1.513 57.606 56.100 -0.013 0.000 1.065 211 R CB -0.146 30.146 30.300 -0.012 0.000 0.964 211 R HN 0.824 nan 8.270 nan 0.000 0.428 212 G N 2.751 111.536 108.800 -0.026 0.000 2.225 212 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.254 212 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.254 212 G C -0.324 174.549 174.900 -0.045 0.000 0.988 212 G CA 0.277 45.354 45.100 -0.039 0.000 0.625 212 G HN 0.681 nan 8.290 nan 0.000 0.527 213 D N 0.642 121.028 120.400 -0.023 0.000 2.424 213 D HA 0.425 5.059 4.640 -0.010 0.000 0.244 213 D C 0.739 177.027 176.300 -0.020 0.000 1.134 213 D CA -0.014 53.981 54.000 -0.009 0.000 0.881 213 D CB 1.649 42.457 40.800 0.013 0.000 1.191 213 D HN 0.146 nan 8.370 nan 0.000 0.445 214 V N 3.910 123.813 119.914 -0.019 0.000 2.530 214 V HA 0.212 4.326 4.120 -0.010 0.000 0.282 214 V C 0.554 176.681 176.094 0.056 0.000 1.048 214 V CA -0.269 62.022 62.300 -0.015 0.000 0.997 214 V CB 0.725 32.533 31.823 -0.025 0.000 0.987 214 V HN 0.326 nan 8.190 nan 0.000 0.477 215 I N 5.634 126.246 120.570 0.069 0.000 2.420 215 I HA 0.343 4.507 4.170 -0.010 0.000 0.282 215 I C -0.470 175.728 176.117 0.135 0.000 1.019 215 I CA -0.614 60.741 61.300 0.092 0.000 1.130 215 I CB 1.766 39.806 38.000 0.067 0.000 1.262 215 I HN 0.242 nan 8.210 nan 0.000 0.454 216 V N 7.541 127.547 119.914 0.153 0.000 2.432 216 V HA 0.393 4.506 4.120 -0.010 0.000 0.275 216 V C 0.200 176.410 176.094 0.194 0.000 1.043 216 V CA -0.182 62.228 62.300 0.185 0.000 0.925 216 V CB 1.493 33.432 31.823 0.194 0.000 0.985 216 V HN 0.478 nan 8.190 nan 0.000 0.466 217 I N 4.303 125.016 120.570 0.238 0.000 2.410 217 I HA 0.407 4.571 4.170 -0.010 0.000 0.286 217 I C -0.801 175.566 176.117 0.417 0.000 1.009 217 I CA -0.364 61.105 61.300 0.282 0.000 1.111 217 I CB 1.831 39.987 38.000 0.259 0.000 1.262 217 I HN 0.488 nan 8.210 nan 0.000 0.443 218 D N 8.172 128.822 120.400 0.418 0.000 2.381 218 D HA 0.527 5.161 4.640 -0.010 0.000 0.235 218 D C -1.161 175.506 176.300 0.612 0.000 1.068 218 D CA -0.065 54.200 54.000 0.441 0.000 0.832 218 D CB 1.221 42.209 40.800 0.312 0.000 1.101 218 D HN 0.266 nan 8.370 nan 0.000 0.515 219 F N 0.624 120.725 119.950 0.253 0.000 2.685 219 F HA 0.877 5.401 4.527 -0.004 0.000 0.315 219 F C -0.562 175.219 175.800 -0.032 0.000 1.126 219 F CA -1.296 56.702 58.000 -0.003 0.000 0.950 219 F CB 1.532 40.522 39.000 -0.016 0.000 1.360 219 F HN 0.315 nan 8.300 nan 0.000 0.469 220 G N 0.350 108.968 108.800 -0.303 0.000 2.617 220 G HA2 0.690 4.644 3.960 -0.010 0.000 0.305 220 G HA3 0.690 4.644 3.960 -0.010 0.000 0.305 220 G C -1.865 172.949 174.900 -0.143 0.000 1.436 220 G CA -0.169 44.810 45.100 -0.202 0.000 1.036 220 G HN 1.111 nan 8.290 nan 0.000 0.589 221 A N 1.378 124.190 122.820 -0.013 0.000 2.252 221 A HA 0.962 5.276 4.320 -0.010 0.000 0.305 221 A C 0.771 178.390 177.584 0.057 0.000 1.097 221 A CA 0.143 52.193 52.037 0.021 0.000 0.849 221 A CB 0.898 19.934 19.000 0.060 0.000 1.142 221 A HN 1.851 nan 8.150 nan 0.000 0.499 222 T N -1.754 112.846 114.554 0.076 0.000 2.856 222 T HA 0.593 4.937 4.350 -0.010 0.000 0.283 222 T C -1.129 173.677 174.700 0.177 0.000 1.008 222 T CA -0.352 61.810 62.100 0.104 0.000 0.997 222 T CB 1.123 70.020 68.868 0.047 0.000 0.992 222 T HN 0.730 nan 8.240 nan 0.000 0.454 223 Y N 0.847 121.184 120.300 0.060 0.000 2.396 223 Y HA 0.390 4.934 4.550 -0.011 0.000 0.332 223 Y C 0.198 176.159 175.900 0.102 0.000 1.034 223 Y CA -0.925 57.212 58.100 0.061 0.000 1.057 223 Y CB 1.468 39.962 38.460 0.056 0.000 1.220 223 Y HN 1.033 nan 8.280 nan 0.000 0.440 224 E N 5.103 125.005 120.200 -0.496 0.000 2.328 224 E HA -0.382 3.962 4.350 -0.010 0.000 0.233 224 E C -0.022 176.555 176.600 -0.038 0.000 1.219 224 E CA 0.998 57.216 56.400 -0.304 0.000 0.717 224 E CB -0.844 28.648 29.700 -0.346 0.000 1.210 224 E HN 0.858 nan 8.360 nan 0.000 0.381 225 N N -3.200 115.444 118.700 -0.093 0.000 2.909 225 N HA -0.231 4.503 4.740 -0.010 0.000 0.242 225 N C -0.692 174.628 175.510 -0.317 0.000 0.975 225 N CA 1.702 54.643 53.050 -0.181 0.000 0.921 225 N CB -1.143 37.196 38.487 -0.246 0.000 1.112 225 N HN 0.364 nan 8.380 nan 0.000 0.581 226 Y N 0.219 120.533 120.300 0.023 0.000 2.457 226 Y HA 0.490 5.034 4.550 -0.011 0.000 0.333 226 Y C 0.901 176.844 175.900 0.072 0.000 1.119 226 Y CA -0.519 57.613 58.100 0.053 0.000 1.143 226 Y CB 1.363 39.861 38.460 0.063 0.000 1.230 226 Y HN -0.013 nan 8.280 nan 0.000 0.469 227 C N 1.553 120.974 119.300 0.202 0.000 2.454 227 C HA 0.931 5.385 4.460 -0.010 0.000 0.336 227 C C 0.130 175.208 174.990 0.147 0.000 1.189 227 C CA -0.939 58.175 59.018 0.161 0.000 1.877 227 C CB 0.765 28.601 27.740 0.160 0.000 2.348 227 C HN 0.893 nan 8.230 nan 0.000 0.508 228 A N 0.872 123.762 122.820 0.117 0.000 2.354 228 A HA 0.795 5.108 4.320 -0.010 0.000 0.321 228 A C -1.164 176.485 177.584 0.108 0.000 1.125 228 A CA -0.107 51.963 52.037 0.054 0.000 0.799 228 A CB 1.014 20.007 19.000 -0.012 0.000 1.293 228 A HN 0.845 nan 8.150 nan 0.000 0.452 229 D N 1.197 121.616 120.400 0.032 0.000 2.319 229 D HA 0.466 5.100 4.640 -0.010 0.000 0.237 229 D C -1.336 174.898 176.300 -0.111 0.000 1.353 229 D CA 0.060 54.120 54.000 0.098 0.000 0.992 229 D CB 0.449 41.321 40.800 0.121 0.000 1.368 229 D HN 0.419 nan 8.370 nan 0.000 0.564 230 I N 1.368 121.742 120.570 -0.327 0.000 2.569 230 I HA 0.487 4.651 4.170 -0.010 0.000 0.296 230 I C -0.107 175.787 176.117 -0.370 0.000 1.028 230 I CA -0.648 60.358 61.300 -0.488 0.000 1.082 230 I CB 2.555 40.019 38.000 -0.893 0.000 1.264 230 I HN 0.064 nan 8.210 nan 0.000 0.429 231 T N 4.940 119.418 114.554 -0.127 0.000 2.881 231 T HA 0.590 4.933 4.350 -0.010 0.000 0.290 231 T C -0.518 174.233 174.700 0.084 0.000 1.000 231 T CA -0.827 61.310 62.100 0.061 0.000 0.978 231 T CB 1.665 70.584 68.868 0.085 0.000 0.997 231 T HN 0.384 nan 8.240 nan 0.000 0.443 232 R N 1.339 121.932 120.500 0.156 0.000 2.799 232 R HA 0.751 5.085 4.340 -0.010 0.000 0.270 232 R C -1.367 175.097 176.300 0.273 0.000 1.010 232 R CA -0.793 55.415 56.100 0.180 0.000 0.916 232 R CB 1.955 32.248 30.300 -0.012 0.000 1.228 232 R HN 0.434 nan 8.270 nan 0.000 0.469 233 V N 1.451 121.574 119.914 0.347 0.000 2.459 233 V HA 0.537 4.651 4.120 -0.010 0.000 0.295 233 V C -0.141 176.156 176.094 0.338 0.000 1.029 233 V CA -0.753 61.721 62.300 0.290 0.000 0.874 233 V CB 2.033 33.992 31.823 0.228 0.000 0.985 233 V HN 0.384 nan 8.190 nan 0.000 0.438 234 V N 2.960 123.012 119.914 0.230 0.000 2.864 234 V HA 0.768 4.882 4.120 -0.010 0.000 0.314 234 V C -0.208 175.935 176.094 0.082 0.000 1.073 234 V CA -0.403 62.008 62.300 0.184 0.000 0.956 234 V CB 2.248 34.130 31.823 0.099 0.000 1.023 234 V HN 0.877 nan 8.190 nan 0.000 0.435 235 S N 3.016 118.746 115.700 0.049 0.000 2.575 235 S HA 0.621 5.085 4.470 -0.010 0.000 0.278 235 S C -1.016 173.580 174.600 -0.007 0.000 1.139 235 S CA -0.557 57.642 58.200 -0.001 0.000 0.954 235 S CB 1.060 64.236 63.200 -0.040 0.000 1.054 235 S HN 0.547 nan 8.310 nan 0.000 0.483 236 I N 4.723 125.284 120.570 -0.015 0.000 2.308 236 I HA 0.502 4.666 4.170 -0.010 0.000 0.293 236 I C 0.964 177.067 176.117 -0.023 0.000 1.078 236 I CA 0.519 61.808 61.300 -0.017 0.000 1.292 236 I CB 0.065 38.055 38.000 -0.017 0.000 1.423 236 I HN 1.015 nan 8.210 nan 0.000 0.493 237 G N 5.002 113.787 108.800 -0.024 0.000 2.730 237 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.686 237 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.686 237 G C -0.340 174.537 174.900 -0.039 0.000 1.343 237 G CA -0.796 44.288 45.100 -0.028 0.000 0.826 237 G HN 0.810 nan 8.290 nan 0.000 0.582 238 E N 1.645 121.821 120.200 -0.041 0.000 2.529 238 E HA 0.252 4.596 4.350 -0.010 0.000 0.259 238 E C -1.166 175.396 176.600 -0.064 0.000 0.966 238 E CA -0.515 55.854 56.400 -0.052 0.000 0.937 238 E CB 0.431 30.105 29.700 -0.043 0.000 0.923 238 E HN 0.396 nan 8.360 nan 0.000 0.468 239 P HA 0.007 nan 4.420 nan 0.000 0.276 239 P C -0.613 176.625 177.300 -0.102 0.000 1.244 239 P CA -0.517 62.514 63.100 -0.115 0.000 0.801 239 P CB 1.115 32.724 31.700 -0.152 0.000 1.006 240 S N 0.402 116.031 115.700 -0.118 0.000 2.580 240 S HA 0.021 4.485 4.470 -0.010 0.000 0.266 240 S C 0.895 175.456 174.600 -0.066 0.000 1.354 240 S CA -0.170 57.981 58.200 -0.081 0.000 1.008 240 S CB 0.023 63.176 63.200 -0.079 0.000 0.898 240 S HN 0.383 nan 8.310 nan 0.000 0.555 241 D N 0.569 120.954 120.400 -0.026 0.000 2.178 241 D HA -0.116 4.518 4.640 -0.010 0.000 0.201 241 D C 1.742 178.054 176.300 0.021 0.000 0.980 241 D CA 1.539 55.538 54.000 -0.002 0.000 0.842 241 D CB -0.322 40.486 40.800 0.014 0.000 0.948 241 D HN 0.882 nan 8.370 nan 0.000 0.472 242 E N 0.648 120.868 120.200 0.034 0.000 2.047 242 E HA -0.127 4.217 4.350 -0.010 0.000 0.191 242 E C 2.087 178.744 176.600 0.095 0.000 0.987 242 E CA 0.680 57.146 56.400 0.109 0.000 0.799 242 E CB 0.174 29.981 29.700 0.177 0.000 0.752 242 E HN -0.035 nan 8.360 nan 0.000 0.449 243 V N 1.511 121.347 119.914 -0.130 0.000 2.407 243 V HA -0.264 3.850 4.120 -0.010 0.000 0.248 243 V C 2.256 178.303 176.094 -0.079 0.000 1.055 243 V CA 2.081 64.172 62.300 -0.348 0.000 1.049 243 V CB -0.430 31.058 31.823 -0.558 0.000 0.662 243 V HN 0.254 nan 8.190 nan 0.000 0.455 244 K N -0.255 120.116 120.400 -0.047 0.000 2.097 244 K HA -0.224 4.090 4.320 -0.010 0.000 0.206 244 K C 2.208 178.860 176.600 0.087 0.000 1.049 244 K CA 1.572 57.864 56.287 0.008 0.000 0.933 244 K CB -0.139 32.354 32.500 -0.012 0.000 0.717 244 K HN 0.375 nan 8.250 nan 0.000 0.442 245 E N 1.076 121.328 120.200 0.086 0.000 2.047 245 E HA -0.123 4.221 4.350 -0.010 0.000 0.191 245 E C 1.840 178.495 176.600 0.092 0.000 0.987 245 E CA 1.097 57.560 56.400 0.105 0.000 0.799 245 E CB -0.177 29.598 29.700 0.124 0.000 0.752 245 E HN -0.018 nan 8.360 nan 0.000 0.449 246 V N 1.427 121.391 119.914 0.084 0.000 2.343 246 V HA -0.267 3.847 4.120 -0.010 0.000 0.247 246 V C 2.571 178.673 176.094 0.013 0.000 1.051 246 V CA 2.189 64.463 62.300 -0.043 0.000 1.036 246 V CB -0.852 31.005 31.823 0.057 0.000 0.654 246 V HN 0.520 nan 8.190 nan 0.000 0.451 247 H N -0.119 118.958 119.070 0.011 0.000 2.353 247 H HA -0.161 4.389 4.556 -0.010 0.000 0.300 247 H C 2.580 177.916 175.328 0.013 0.000 1.090 247 H CA 1.988 58.040 56.048 0.007 0.000 1.327 247 H CB -0.027 29.734 29.762 -0.001 0.000 1.383 247 H HN 0.446 nan 8.280 nan 0.000 0.508 248 S N 0.017 115.764 115.700 0.080 0.000 2.368 248 S HA -0.092 4.372 4.470 -0.010 0.000 0.225 248 S C 2.423 177.036 174.600 0.021 0.000 1.030 248 S CA 1.249 59.476 58.200 0.045 0.000 0.999 248 S CB -0.324 62.940 63.200 0.107 0.000 0.844 248 S HN 0.457 nan 8.310 nan 0.000 0.459 249 I N 0.869 121.476 120.570 0.062 0.000 2.252 249 I HA -0.111 4.053 4.170 -0.010 0.000 0.245 249 I C 2.292 178.477 176.117 0.114 0.000 1.102 249 I CA 0.888 62.293 61.300 0.175 0.000 1.385 249 I CB -0.420 37.640 38.000 0.101 0.000 1.064 249 I HN 0.193 nan 8.210 nan 0.000 0.414 250 V N 0.801 120.693 119.914 -0.037 0.000 2.343 250 V HA -0.277 3.837 4.120 -0.010 0.000 0.247 250 V C 2.406 178.434 176.094 -0.110 0.000 1.051 250 V CA 1.670 63.932 62.300 -0.063 0.000 1.036 250 V CB -0.539 31.213 31.823 -0.119 0.000 0.654 250 V HN 0.357 nan 8.190 nan 0.000 0.451 251 L N 0.341 121.435 121.223 -0.216 0.000 2.046 251 L HA -0.156 4.177 4.340 -0.010 0.000 0.208 251 L C 2.383 179.150 176.870 -0.172 0.000 1.077 251 L CA 1.933 56.646 54.840 -0.211 0.000 0.747 251 L CB -0.767 41.125 42.059 -0.279 0.000 0.896 251 L HN 0.387 nan 8.230 nan 0.000 0.432 252 E N -0.517 119.575 120.200 -0.179 0.000 2.110 252 E HA -0.196 4.148 4.350 -0.010 0.000 0.193 252 E C 2.157 178.404 176.600 -0.588 0.000 0.988 252 E CA 1.052 57.233 56.400 -0.364 0.000 0.804 252 E CB -0.294 29.191 29.700 -0.359 0.000 0.745 252 E HN 0.652 nan 8.360 nan 0.000 0.458 253 A N 1.313 123.907 122.820 -0.378 0.000 1.902 253 A HA -0.258 4.056 4.320 -0.010 0.000 0.217 253 A C 2.137 179.626 177.584 -0.159 0.000 1.181 253 A CA 1.474 53.368 52.037 -0.237 0.000 0.623 253 A CB -0.467 18.574 19.000 0.069 0.000 0.818 253 A HN 0.202 nan 8.150 nan 0.000 0.443 254 Q N -0.327 119.407 119.800 -0.110 0.000 2.084 254 Q HA -0.226 4.108 4.340 -0.010 0.000 0.202 254 Q C 1.872 177.819 176.000 -0.088 0.000 0.978 254 Q CA 1.837 57.601 55.803 -0.064 0.000 0.844 254 Q CB -0.135 28.572 28.738 -0.052 0.000 0.898 254 Q HN 0.801 nan 8.270 nan 0.000 0.426 255 E N -0.315 119.801 120.200 -0.139 0.000 2.110 255 E HA -0.169 4.175 4.350 -0.010 0.000 0.193 255 E C 2.134 178.654 176.600 -0.133 0.000 0.988 255 E CA 0.564 56.886 56.400 -0.129 0.000 0.804 255 E CB 0.058 29.668 29.700 -0.150 0.000 0.745 255 E HN 0.196 nan 8.360 nan 0.000 0.458 256 R N 0.471 120.853 120.500 -0.197 0.000 2.081 256 R HA -0.065 4.269 4.340 -0.010 0.000 0.235 256 R C 2.184 178.439 176.300 -0.075 0.000 1.131 256 R CA 1.303 57.306 56.100 -0.160 0.000 0.960 256 R CB -0.730 29.436 30.300 -0.223 0.000 0.856 256 R HN 0.184 nan 8.270 nan 0.000 0.436 257 A N 0.922 123.711 122.820 -0.052 0.000 1.897 257 A HA -0.032 4.282 4.320 -0.010 0.000 0.215 257 A C 2.391 179.985 177.584 0.017 0.000 1.181 257 A CA 0.804 52.841 52.037 0.000 0.000 0.620 257 A CB -0.476 18.541 19.000 0.028 0.000 0.821 257 A HN 0.174 nan 8.150 nan 0.000 0.443 258 L N -0.415 120.807 121.223 -0.001 0.000 2.131 258 L HA -0.179 4.154 4.340 -0.010 0.000 0.210 258 L C 2.576 179.441 176.870 -0.008 0.000 1.092 258 L CA 1.769 56.609 54.840 0.001 0.000 0.759 258 L CB -0.370 41.675 42.059 -0.024 0.000 0.903 258 L HN 0.469 nan 8.230 nan 0.000 0.435 259 K N 1.314 121.699 120.400 -0.024 0.000 2.152 259 K HA -0.181 4.133 4.320 -0.010 0.000 0.206 259 K C 1.781 178.376 176.600 -0.009 0.000 1.048 259 K CA 1.566 57.838 56.287 -0.024 0.000 0.933 259 K CB -0.055 32.422 32.500 -0.039 0.000 0.721 259 K HN 0.534 nan 8.250 nan 0.000 0.447 260 I N -2.535 118.036 120.570 0.001 0.000 3.956 260 I HA 0.307 4.471 4.170 -0.010 0.000 0.333 260 I C 0.155 176.288 176.117 0.028 0.000 1.302 260 I CA -0.643 60.663 61.300 0.011 0.000 1.122 260 I CB 0.559 38.565 38.000 0.010 0.000 1.013 260 I HN -0.121 nan 8.210 nan 0.000 0.405 261 A N 3.286 126.131 122.820 0.043 0.000 2.444 261 A HA 0.509 4.823 4.320 -0.010 0.000 0.273 261 A C 0.160 177.781 177.584 0.060 0.000 1.136 261 A CA 0.040 52.127 52.037 0.082 0.000 0.799 261 A CB -0.121 18.954 19.000 0.125 0.000 1.081 261 A HN 0.677 nan 8.150 nan 0.000 0.509 262 K N 1.193 121.632 120.400 0.065 0.000 2.607 262 K HA 0.709 5.023 4.320 -0.010 0.000 0.287 262 K C -0.449 176.183 176.600 0.052 0.000 0.996 262 K CA -0.523 55.791 56.287 0.045 0.000 0.876 262 K CB 1.157 33.671 32.500 0.024 0.000 1.496 262 K HN 0.873 nan 8.250 nan 0.000 0.415 263 A N 0.381 123.225 122.820 0.041 0.000 2.567 263 A HA 0.405 4.718 4.320 -0.010 0.000 0.240 263 A C 1.300 178.900 177.584 0.028 0.000 1.053 263 A CA 1.455 53.515 52.037 0.039 0.000 0.755 263 A CB -1.234 17.782 19.000 0.027 0.000 0.978 263 A HN 1.620 nan 8.150 nan 0.000 0.507 264 G N 0.867 109.682 108.800 0.025 0.000 2.254 264 G HA2 -0.142 3.812 3.960 -0.010 0.000 0.225 264 G HA3 -0.142 3.812 3.960 -0.010 0.000 0.225 264 G C 0.590 175.493 174.900 0.006 0.000 1.003 264 G CA 0.205 45.312 45.100 0.012 0.000 0.622 264 G HN 1.838 nan 8.290 nan 0.000 0.507 265 V N 2.615 122.537 119.914 0.014 0.000 3.051 265 V HA 0.623 4.737 4.120 -0.010 0.000 0.306 265 V C 1.184 177.267 176.094 -0.019 0.000 1.083 265 V CA 1.046 63.348 62.300 0.004 0.000 1.104 265 V CB 1.441 33.276 31.823 0.020 0.000 1.027 265 V HN 1.106 nan 8.190 nan 0.000 0.483 266 T N 2.326 116.859 114.554 -0.034 0.000 2.929 266 T HA 0.507 4.851 4.350 -0.010 0.000 0.284 266 T C 1.135 175.783 174.700 -0.087 0.000 1.014 266 T CA -0.057 62.005 62.100 -0.063 0.000 1.051 266 T CB 1.462 70.293 68.868 -0.063 0.000 1.028 266 T HN 0.927 nan 8.240 nan 0.000 0.485 267 G N 0.717 109.439 108.800 -0.131 0.000 2.432 267 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.219 267 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.219 267 G C 1.316 176.179 174.900 -0.062 0.000 1.135 267 G CA 0.816 45.824 45.100 -0.154 0.000 0.767 267 G HN 0.843 nan 8.290 nan 0.000 0.550 268 K N -0.381 119.981 120.400 -0.063 0.000 2.063 268 K HA -0.053 4.260 4.320 -0.010 0.000 0.208 268 K C 2.350 178.968 176.600 0.030 0.000 1.048 268 K CA 1.198 57.460 56.287 -0.042 0.000 0.928 268 K CB -0.225 32.170 32.500 -0.175 0.000 0.713 268 K HN 0.275 nan 8.250 nan 0.000 0.442 269 L N 1.305 122.528 121.223 0.000 0.000 2.072 269 L HA -0.073 4.261 4.340 -0.010 0.000 0.205 269 L C 1.885 178.777 176.870 0.037 0.000 1.079 269 L CA 1.373 56.228 54.840 0.026 0.000 0.752 269 L CB -0.299 41.764 42.059 0.006 0.000 0.906 269 L HN 0.209 nan 8.230 nan 0.000 0.436 270 L N -0.460 120.774 121.223 0.018 0.000 2.012 270 L HA -0.251 4.083 4.340 -0.010 0.000 0.210 270 L C 2.298 179.201 176.870 0.055 0.000 1.073 270 L CA 1.893 56.749 54.840 0.027 0.000 0.748 270 L CB -0.815 41.245 42.059 0.003 0.000 0.891 270 L HN 0.389 nan 8.230 nan 0.000 0.431 271 D N -0.738 119.711 120.400 0.082 0.000 2.117 271 D HA -0.212 4.421 4.640 -0.010 0.000 0.197 271 D C 2.344 178.715 176.300 0.118 0.000 0.987 271 D CA 1.385 55.473 54.000 0.148 0.000 0.829 271 D CB 0.134 41.061 40.800 0.213 0.000 0.961 271 D HN 0.095 nan 8.370 nan 0.000 0.460 272 S N -0.931 114.850 115.700 0.135 0.000 2.368 272 S HA -0.163 4.301 4.470 -0.010 0.000 0.225 272 S C 2.204 176.822 174.600 0.030 0.000 1.030 272 S CA 1.703 59.966 58.200 0.104 0.000 0.999 272 S CB -0.552 62.744 63.200 0.160 0.000 0.844 272 S HN 0.328 nan 8.310 nan 0.000 0.459 273 V N 0.399 120.333 119.914 0.033 0.000 2.427 273 V HA 0.086 4.200 4.120 -0.010 0.000 0.248 273 V C 2.522 178.621 176.094 0.008 0.000 1.051 273 V CA 1.630 63.943 62.300 0.023 0.000 1.048 273 V CB -1.695 30.139 31.823 0.019 0.000 0.666 273 V HN 0.491 nan 8.190 nan 0.000 0.456 274 A N 0.768 123.575 122.820 -0.022 0.000 1.873 274 A HA -0.148 4.166 4.320 -0.010 0.000 0.215 274 A C 2.529 179.986 177.584 -0.211 0.000 1.186 274 A CA 1.929 53.930 52.037 -0.059 0.000 0.616 274 A CB -0.686 18.305 19.000 -0.016 0.000 0.823 274 A HN 0.574 nan 8.150 nan 0.000 0.442 275 R N -0.491 119.781 120.500 -0.379 0.000 2.081 275 R HA -0.200 4.134 4.340 -0.010 0.000 0.235 275 R C 2.112 178.231 176.300 -0.302 0.000 1.131 275 R CA 1.904 57.610 56.100 -0.657 0.000 0.960 275 R CB -0.236 29.777 30.300 -0.478 0.000 0.856 275 R HN 0.472 nan 8.270 nan 0.000 0.436 276 E N 0.124 120.246 120.200 -0.130 0.000 2.077 276 E HA -0.205 4.138 4.350 -0.010 0.000 0.193 276 E C 1.581 178.164 176.600 -0.029 0.000 0.989 276 E CA 1.420 57.784 56.400 -0.060 0.000 0.800 276 E CB -0.470 29.226 29.700 -0.005 0.000 0.746 276 E HN 0.378 nan 8.360 nan 0.000 0.452 277 F N 0.549 120.434 119.950 -0.107 0.000 2.095 277 F HA -0.127 4.394 4.527 -0.011 0.000 0.298 277 F C 2.016 177.783 175.800 -0.057 0.000 1.104 277 F CA 1.617 59.576 58.000 -0.069 0.000 1.232 277 F CB -0.252 38.710 39.000 -0.063 0.000 0.987 277 F HN 0.044 nan 8.300 nan 0.000 0.475 278 I N -0.067 120.486 120.570 -0.027 0.000 2.286 278 I HA -0.297 3.867 4.170 -0.010 0.000 0.248 278 I C 2.513 178.589 176.117 -0.070 0.000 1.115 278 I CA 1.265 62.539 61.300 -0.043 0.000 1.392 278 I CB -0.453 37.514 38.000 -0.055 0.000 1.065 278 I HN 0.107 nan 8.210 nan 0.000 0.418 279 R N 0.423 120.852 120.500 -0.118 0.000 2.075 279 R HA -0.131 4.203 4.340 -0.010 0.000 0.232 279 R C 2.165 178.388 176.300 -0.127 0.000 1.126 279 R CA 1.026 57.065 56.100 -0.102 0.000 0.963 279 R CB -0.218 30.019 30.300 -0.105 0.000 0.858 279 R HN 0.306 nan 8.270 nan 0.000 0.435 280 E N 0.705 120.800 120.200 -0.175 0.000 2.204 280 E HA -0.138 4.205 4.350 -0.010 0.000 0.195 280 E C 1.468 177.936 176.600 -0.221 0.000 0.990 280 E CA 0.944 57.229 56.400 -0.191 0.000 0.821 280 E CB 0.076 29.646 29.700 -0.216 0.000 0.750 280 E HN 0.131 nan 8.360 nan 0.000 0.477 281 K N -0.471 119.767 120.400 -0.270 0.000 2.487 281 K HA 0.065 4.379 4.320 -0.010 0.000 0.192 281 K C 1.020 177.566 176.600 -0.090 0.000 1.027 281 K CA 0.621 56.801 56.287 -0.179 0.000 1.054 281 K CB 0.517 32.907 32.500 -0.185 0.000 0.824 281 K HN 0.254 nan 8.250 nan 0.000 0.510 282 G N 0.849 109.569 108.800 -0.132 0.000 2.141 282 G HA2 -0.273 3.680 3.960 -0.010 0.000 0.231 282 G HA3 -0.273 3.680 3.960 -0.010 0.000 0.231 282 G C 0.193 174.899 174.900 -0.325 0.000 0.984 282 G CA -0.071 44.889 45.100 -0.234 0.000 0.660 282 G HN 0.353 nan 8.290 nan 0.000 0.525 283 Y N 0.209 120.539 120.300 0.049 0.000 2.660 283 Y HA 0.399 4.943 4.550 -0.009 0.000 0.254 283 Y C 2.367 178.306 175.900 0.064 0.000 1.176 283 Y CA 0.241 58.459 58.100 0.196 0.000 1.195 283 Y CB 0.461 39.056 38.460 0.226 0.000 1.190 283 Y HN 0.201 nan 8.280 nan 0.000 0.535 284 G N 0.340 109.160 108.800 0.034 0.000 2.475 284 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.220 284 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.220 284 G C 1.495 176.355 174.900 -0.066 0.000 1.125 284 G CA 1.311 46.402 45.100 -0.015 0.000 0.755 284 G HN 0.349 nan 8.290 nan 0.000 0.565 285 E N -0.241 119.759 120.200 -0.334 0.000 2.482 285 E HA 0.093 4.437 4.350 -0.010 0.000 0.196 285 E C 1.040 177.319 176.600 -0.535 0.000 1.047 285 E CA 0.259 56.349 56.400 -0.517 0.000 0.869 285 E CB -0.184 29.041 29.700 -0.790 0.000 0.836 285 E HN 0.473 nan 8.360 nan 0.000 0.520 286 F N -0.874 119.177 119.950 0.168 0.000 2.661 286 F HA 0.281 4.803 4.527 -0.009 0.000 0.306 286 F C 0.292 176.215 175.800 0.206 0.000 1.094 286 F CA -0.824 57.277 58.000 0.169 0.000 1.254 286 F CB -0.216 38.884 39.000 0.167 0.000 1.040 286 F HN -0.103 nan 8.300 nan 0.000 0.562 287 F N 1.795 121.834 119.950 0.147 0.000 2.506 287 F HA 0.543 5.064 4.527 -0.010 0.000 0.351 287 F C 1.224 177.067 175.800 0.071 0.000 1.136 287 F CA -0.833 57.228 58.000 0.101 0.000 1.298 287 F CB 0.271 39.304 39.000 0.056 0.000 1.145 287 F HN 0.072 nan 8.300 nan 0.000 0.593 288 G N 3.011 111.204 108.800 -1.011 0.000 2.527 288 G HA2 -0.028 3.925 3.960 -0.010 0.000 0.279 288 G HA3 -0.028 3.925 3.960 -0.010 0.000 0.279 288 G C 0.533 174.805 174.900 -1.047 0.000 1.374 288 G CA -0.046 44.533 45.100 -0.869 0.000 1.053 288 G HN 0.820 nan 8.290 nan 0.000 0.539 289 H N -1.560 117.294 119.070 -0.360 0.000 2.557 289 H HA 0.258 4.808 4.556 -0.010 0.000 0.281 289 H C 0.859 176.136 175.328 -0.086 0.000 0.990 289 H CA 0.817 56.762 56.048 -0.171 0.000 1.278 289 H CB 0.568 30.298 29.762 -0.054 0.000 1.451 289 H HN 0.326 nan 8.280 nan 0.000 0.516 290 S N -0.187 115.527 115.700 0.022 0.000 2.570 290 S HA 0.294 4.758 4.470 -0.010 0.000 0.286 290 S C 0.493 175.144 174.600 0.086 0.000 1.099 290 S CA -0.634 57.624 58.200 0.097 0.000 0.913 290 S CB 1.615 64.888 63.200 0.122 0.000 1.085 290 S HN 0.085 nan 8.310 nan 0.000 0.480 291 L N 3.722 125.038 121.223 0.155 0.000 2.307 291 L HA 0.575 4.909 4.340 -0.010 0.000 0.211 291 L C 0.808 177.738 176.870 0.099 0.000 1.099 291 L CA 1.692 56.635 54.840 0.172 0.000 0.816 291 L CB -0.226 41.946 42.059 0.188 0.000 0.952 291 L HN 0.872 nan 8.230 nan 0.000 0.455 292 G N -2.282 106.556 108.800 0.064 0.000 2.430 292 G HA2 0.467 4.420 3.960 -0.010 0.000 0.300 292 G HA3 0.467 4.420 3.960 -0.010 0.000 0.300 292 G C -1.938 172.967 174.900 0.009 0.000 1.330 292 G CA -0.138 44.970 45.100 0.014 0.000 0.813 292 G HN 0.512 nan 8.290 nan 0.000 0.487 293 H N -2.422 116.631 119.070 -0.028 0.000 3.037 293 H HA 0.758 5.308 4.556 -0.011 0.000 0.355 293 H C 0.250 175.551 175.328 -0.046 0.000 1.263 293 H CA -0.480 55.484 56.048 -0.141 0.000 1.129 293 H CB 1.106 30.669 29.762 -0.331 0.000 1.861 293 H HN 1.014 nan 8.280 nan 0.000 0.546 294 G N 0.349 109.176 108.800 0.045 0.000 2.572 294 G HA2 0.505 4.459 3.960 -0.010 0.000 0.261 294 G HA3 0.505 4.459 3.960 -0.010 0.000 0.261 294 G C -0.275 174.709 174.900 0.141 0.000 1.197 294 G CA -0.371 44.786 45.100 0.096 0.000 0.870 294 G HN 0.946 nan 8.290 nan 0.000 0.548 295 I N -1.846 118.789 120.570 0.108 0.000 2.969 295 I HA 0.976 5.140 4.170 -0.010 0.000 0.307 295 I C 0.295 176.489 176.117 0.127 0.000 1.149 295 I CA -0.837 60.541 61.300 0.128 0.000 1.008 295 I CB 2.187 40.255 38.000 0.112 0.000 1.232 295 I HN 0.918 nan 8.210 nan 0.000 0.435 296 G N 2.497 111.385 108.800 0.147 0.000 2.649 296 G HA2 0.147 4.101 3.960 -0.010 0.000 0.078 296 G HA3 0.147 4.101 3.960 -0.010 0.000 0.078 296 G C 0.047 174.973 174.900 0.042 0.000 1.110 296 G CA -0.487 44.745 45.100 0.220 0.000 1.269 296 G HN 0.579 nan 8.290 nan 0.000 0.581 297 L N 1.369 122.481 121.223 -0.184 0.000 2.362 297 L HA 0.240 4.574 4.340 -0.010 0.000 0.219 297 L C 0.797 177.572 176.870 -0.158 0.000 1.134 297 L CA 1.076 55.686 54.840 -0.383 0.000 0.807 297 L CB -0.233 41.618 42.059 -0.347 0.000 0.927 297 L HN 0.376 nan 8.230 nan 0.000 0.447 298 E N -1.860 118.311 120.200 -0.050 0.000 2.336 298 E HA 0.123 4.467 4.350 -0.010 0.000 0.267 298 E C 0.165 176.810 176.600 0.075 0.000 0.906 298 E CA -0.433 55.974 56.400 0.013 0.000 0.781 298 E CB 2.604 32.314 29.700 0.016 0.000 1.261 298 E HN -0.259 nan 8.360 nan 0.000 0.436 299 V N 0.851 120.827 119.914 0.103 0.000 2.667 299 V HA -0.097 4.016 4.120 -0.010 0.000 0.252 299 V C 0.140 176.290 176.094 0.093 0.000 1.065 299 V CA 1.564 63.945 62.300 0.135 0.000 1.083 299 V CB -0.110 31.797 31.823 0.139 0.000 0.692 299 V HN 0.589 nan 8.190 nan 0.000 0.468 300 H N 1.814 120.854 119.070 -0.051 0.000 2.792 300 H HA 0.494 5.044 4.556 -0.011 0.000 0.298 300 H C -0.521 174.802 175.328 -0.007 0.000 1.042 300 H CA -0.215 55.773 56.048 -0.100 0.000 1.300 300 H CB 0.783 30.416 29.762 -0.215 0.000 1.431 300 H HN 0.748 nan 8.280 nan 0.000 0.496 301 E N 2.573 122.777 120.200 0.007 0.000 2.460 301 E HA 0.507 4.851 4.350 -0.010 0.000 0.277 301 E C -0.415 176.178 176.600 -0.012 0.000 1.010 301 E CA -1.603 54.827 56.400 0.050 0.000 0.838 301 E CB 0.923 30.651 29.700 0.046 0.000 1.448 301 E HN 0.436 nan 8.360 nan 0.000 0.462 302 G N 0.813 109.620 108.800 0.013 0.000 2.594 302 G HA2 0.393 4.347 3.960 -0.010 0.000 0.243 302 G HA3 0.393 4.347 3.960 -0.010 0.000 0.243 302 G C -2.217 172.698 174.900 0.025 0.000 1.229 302 G CA -0.813 44.289 45.100 0.003 0.000 0.843 302 G HN 0.394 nan 8.290 nan 0.000 0.578 303 P HA 0.420 nan 4.420 nan 0.000 0.284 303 P C -0.667 176.576 177.300 -0.095 0.000 1.258 303 P CA -0.351 62.720 63.100 -0.049 0.000 0.824 303 P CB 1.731 33.380 31.700 -0.085 0.000 1.038 304 A N 3.745 126.516 122.820 -0.082 0.000 2.362 304 A HA 0.398 4.712 4.320 -0.010 0.000 0.276 304 A C 0.472 177.985 177.584 -0.118 0.000 1.153 304 A CA -0.487 51.509 52.037 -0.068 0.000 0.813 304 A CB -0.450 18.547 19.000 -0.005 0.000 1.081 304 A HN 0.387 nan 8.150 nan 0.000 0.507 305 I N 3.942 124.431 120.570 -0.136 0.000 2.243 305 I HA 0.194 4.357 4.170 -0.010 0.000 0.289 305 I C 0.636 176.740 176.117 -0.021 0.000 1.140 305 I CA 0.444 61.640 61.300 -0.173 0.000 1.289 305 I CB -1.310 36.538 38.000 -0.253 0.000 1.498 305 I HN 0.651 nan 8.210 nan 0.000 0.561 306 S N 2.590 118.296 115.700 0.012 0.000 2.697 306 S HA 0.476 4.939 4.470 -0.010 0.000 0.289 306 S C 0.492 175.175 174.600 0.138 0.000 1.149 306 S CA -0.641 57.624 58.200 0.108 0.000 0.850 306 S CB 1.678 64.945 63.200 0.112 0.000 1.151 306 S HN 0.223 nan 8.310 nan 0.000 0.491 307 F N 1.525 121.504 119.950 0.048 0.000 2.269 307 F HA 0.105 4.626 4.527 -0.010 0.000 0.301 307 F C 2.294 178.106 175.800 0.020 0.000 1.082 307 F CA 1.221 59.245 58.000 0.040 0.000 1.360 307 F CB -0.027 39.010 39.000 0.062 0.000 1.041 307 F HN 0.450 nan 8.300 nan 0.000 0.512 308 R N -0.067 120.466 120.500 0.054 0.000 2.236 308 R HA -0.017 4.317 4.340 -0.010 0.000 0.208 308 R C 0.189 176.441 176.300 -0.080 0.000 1.036 308 R CA 0.291 56.370 56.100 -0.035 0.000 1.001 308 R CB -1.191 29.132 30.300 0.039 0.000 0.896 308 R HN 0.191 nan 8.270 nan 0.000 0.464 309 N N 2.496 121.154 118.700 -0.070 0.000 2.500 309 N HA -0.026 4.708 4.740 -0.010 0.000 0.236 309 N C -0.412 175.035 175.510 -0.106 0.000 1.022 309 N CA -0.241 52.764 53.050 -0.077 0.000 0.935 309 N CB 0.645 39.094 38.487 -0.062 0.000 1.147 309 N HN 0.055 nan 8.380 nan 0.000 0.512 310 D N 0.814 121.147 120.400 -0.111 0.000 2.427 310 D HA 0.066 4.700 4.640 -0.010 0.000 0.224 310 D C -0.690 175.564 176.300 -0.077 0.000 1.157 310 D CA -0.274 53.659 54.000 -0.112 0.000 0.828 310 D CB -0.193 40.527 40.800 -0.134 0.000 0.974 310 D HN 0.102 nan 8.370 nan 0.000 0.498 311 S N 1.934 117.594 115.700 -0.067 0.000 2.523 311 S HA 0.340 4.804 4.470 -0.010 0.000 0.275 311 S C -2.415 172.158 174.600 -0.045 0.000 1.281 311 S CA -0.890 57.281 58.200 -0.049 0.000 1.050 311 S CB 1.313 64.489 63.200 -0.040 0.000 0.937 311 S HN 0.109 nan 8.310 nan 0.000 0.492 312 P HA 0.121 nan 4.420 nan 0.000 0.267 312 P C -0.882 176.410 177.300 -0.014 0.000 1.209 312 P CA 0.002 63.089 63.100 -0.022 0.000 0.763 312 P CB 0.237 31.930 31.700 -0.013 0.000 0.816 313 L N 6.628 127.844 121.223 -0.011 0.000 2.313 313 L HA 0.329 4.663 4.340 -0.010 0.000 0.282 313 L C -1.628 175.265 176.870 0.038 0.000 1.092 313 L CA -1.958 52.888 54.840 0.011 0.000 0.831 313 L CB 0.536 42.602 42.059 0.011 0.000 1.159 313 L HN 0.224 nan 8.230 nan 0.000 0.442 314 P HA 0.060 nan 4.420 nan 0.000 0.276 314 P C -0.599 176.732 177.300 0.051 0.000 1.252 314 P CA -0.606 62.517 63.100 0.038 0.000 0.802 314 P CB 0.828 32.547 31.700 0.031 0.000 1.035 315 E N 0.863 121.085 120.200 0.037 0.000 2.415 315 E HA -0.087 4.256 4.350 -0.010 0.000 0.262 315 E C -0.046 176.573 176.600 0.031 0.000 1.038 315 E CA 0.108 56.526 56.400 0.031 0.000 0.921 315 E CB -0.322 29.389 29.700 0.018 0.000 0.950 315 E HN 0.342 nan 8.360 nan 0.000 0.438 316 N N 0.443 119.155 118.700 0.020 0.000 2.850 316 N HA -0.187 4.547 4.740 -0.010 0.000 0.249 316 N C -0.629 174.898 175.510 0.027 0.000 1.060 316 N CA 0.974 54.030 53.050 0.009 0.000 0.825 316 N CB -1.680 36.812 38.487 0.008 0.000 1.132 316 N HN 0.364 nan 8.380 nan 0.000 0.564 317 V N -2.545 117.408 119.914 0.065 0.000 3.003 317 V HA 0.680 4.794 4.120 -0.010 0.000 0.305 317 V C 0.866 177.002 176.094 0.069 0.000 1.078 317 V CA -0.623 61.743 62.300 0.110 0.000 1.083 317 V CB 1.878 33.822 31.823 0.201 0.000 1.039 317 V HN -0.070 nan 8.190 nan 0.000 0.481 318 V N 5.122 125.079 119.914 0.071 0.000 2.483 318 V HA 0.741 4.855 4.120 -0.010 0.000 0.297 318 V C -0.402 175.713 176.094 0.035 0.000 1.027 318 V CA -0.228 62.038 62.300 -0.056 0.000 0.855 318 V CB 0.845 32.647 31.823 -0.036 0.000 0.995 318 V HN 1.037 nan 8.190 nan 0.000 0.424 319 F N 1.352 121.257 119.950 -0.074 0.000 2.715 319 F HA 0.894 5.414 4.527 -0.011 0.000 0.318 319 F C -0.076 175.618 175.800 -0.177 0.000 1.141 319 F CA -0.928 56.993 58.000 -0.132 0.000 0.950 319 F CB 1.478 40.413 39.000 -0.109 0.000 1.374 319 F HN 0.441 nan 8.300 nan 0.000 0.477 320 T N -0.682 113.878 114.554 0.009 0.000 2.928 320 T HA 0.759 5.103 4.350 -0.010 0.000 0.284 320 T C -1.093 173.666 174.700 0.098 0.000 1.008 320 T CA -0.702 61.336 62.100 -0.103 0.000 1.057 320 T CB 1.565 70.209 68.868 -0.373 0.000 1.018 320 T HN 0.741 nan 8.240 nan 0.000 0.493 321 V N 3.194 123.136 119.914 0.047 0.000 2.419 321 V HA 0.429 4.543 4.120 -0.010 0.000 0.287 321 V C -0.332 175.788 176.094 0.042 0.000 1.017 321 V CA -0.709 61.647 62.300 0.093 0.000 0.844 321 V CB 0.891 32.775 31.823 0.101 0.000 1.011 321 V HN 1.096 nan 8.190 nan 0.000 0.429 322 E N 5.085 125.320 120.200 0.058 0.000 3.352 322 E HA 0.373 4.717 4.350 -0.010 0.000 0.254 322 E C -2.999 173.660 176.600 0.098 0.000 1.229 322 E CA -1.587 54.846 56.400 0.056 0.000 0.949 322 E CB 1.748 31.467 29.700 0.033 0.000 1.373 322 E HN 0.462 nan 8.360 nan 0.000 0.392 323 P HA 0.314 nan 4.420 nan 0.000 0.272 323 P C 0.112 177.490 177.300 0.130 0.000 1.240 323 P CA 0.129 63.375 63.100 0.243 0.000 0.791 323 P CB 1.504 33.349 31.700 0.241 0.000 0.978 324 G N 0.317 109.194 108.800 0.128 0.000 2.720 324 G HA2 0.611 4.565 3.960 -0.010 0.000 0.295 324 G HA3 0.611 4.565 3.960 -0.010 0.000 0.295 324 G C -1.776 172.950 174.900 -0.290 0.000 1.437 324 G CA -0.624 44.361 45.100 -0.191 0.000 0.886 324 G HN 0.414 nan 8.290 nan 0.000 0.509 325 I N 0.779 120.995 120.570 -0.589 0.000 2.447 325 I HA 0.358 4.522 4.170 -0.010 0.000 0.287 325 I C -1.377 174.343 176.117 -0.660 0.000 1.023 325 I CA -0.771 60.306 61.300 -0.372 0.000 1.083 325 I CB 2.071 39.907 38.000 -0.274 0.000 1.245 325 I HN 0.411 nan 8.210 nan 0.000 0.434 326 Y N 6.465 126.776 120.300 0.017 0.000 2.338 326 Y HA 0.484 5.027 4.550 -0.012 0.000 0.328 326 Y C -0.367 175.450 175.900 -0.138 0.000 0.965 326 Y CA -0.749 57.315 58.100 -0.059 0.000 1.208 326 Y CB 1.303 39.757 38.460 -0.010 0.000 1.132 326 Y HN 0.301 nan 8.280 nan 0.000 0.469 327 L N 4.801 125.858 121.223 -0.276 0.000 2.287 327 L HA 0.330 4.663 4.340 -0.010 0.000 0.280 327 L C 0.162 176.899 176.870 -0.221 0.000 1.055 327 L CA -0.819 53.740 54.840 -0.468 0.000 0.863 327 L CB 0.391 42.000 42.059 -0.750 0.000 1.245 327 L HN 0.663 nan 8.230 nan 0.000 0.432 328 E N 1.860 122.020 120.200 -0.068 0.000 2.568 328 E HA 0.059 4.403 4.350 -0.010 0.000 0.262 328 E C 1.121 177.709 176.600 -0.021 0.000 0.961 328 E CA 0.408 56.808 56.400 0.001 0.000 0.945 328 E CB 0.314 30.046 29.700 0.053 0.000 0.924 328 E HN 0.790 nan 8.360 nan 0.000 0.467 329 G N 3.266 112.072 108.800 0.010 0.000 2.212 329 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.266 329 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.266 329 G C 0.629 175.545 174.900 0.026 0.000 0.978 329 G CA 0.922 46.034 45.100 0.020 0.000 0.632 329 G HN 0.587 nan 8.290 nan 0.000 0.537 330 K N -1.254 119.146 120.400 -0.001 0.000 2.446 330 K HA 0.621 4.935 4.320 -0.010 0.000 0.238 330 K C 0.510 177.229 176.600 0.198 0.000 1.193 330 K CA 0.760 57.081 56.287 0.058 0.000 0.782 330 K CB 0.535 32.985 32.500 -0.083 0.000 1.506 330 K HN 0.844 nan 8.250 nan 0.000 0.417 331 F N -1.642 118.311 119.950 0.004 0.000 2.900 331 F HA 0.615 5.136 4.527 -0.011 0.000 0.321 331 F C -1.169 174.644 175.800 0.022 0.000 1.160 331 F CA -1.243 56.770 58.000 0.022 0.000 0.890 331 F CB 0.927 39.933 39.000 0.009 0.000 1.334 331 F HN 0.103 nan 8.300 nan 0.000 0.459 332 G N 1.084 110.058 108.800 0.289 0.000 2.660 332 G HA2 0.725 4.678 3.960 -0.010 0.000 0.294 332 G HA3 0.725 4.678 3.960 -0.010 0.000 0.294 332 G C -2.275 172.727 174.900 0.171 0.000 1.369 332 G CA -1.019 44.148 45.100 0.112 0.000 0.912 332 G HN 0.653 nan 8.290 nan 0.000 0.479 333 I N 0.540 121.062 120.570 -0.079 0.000 2.534 333 I HA 0.552 4.716 4.170 -0.010 0.000 0.288 333 I C -0.333 175.706 176.117 -0.130 0.000 1.077 333 I CA -0.678 60.626 61.300 0.007 0.000 1.051 333 I CB 2.100 40.149 38.000 0.081 0.000 1.234 333 I HN 0.638 nan 8.210 nan 0.000 0.425 334 R N 6.451 126.958 120.500 0.012 0.000 2.621 334 R HA 0.798 5.131 4.340 -0.010 0.000 0.284 334 R C -1.922 174.420 176.300 0.069 0.000 0.998 334 R CA -0.524 55.591 56.100 0.025 0.000 0.895 334 R CB 2.284 32.653 30.300 0.116 0.000 1.195 334 R HN 0.602 nan 8.270 nan 0.000 0.450 335 I N 2.763 123.357 120.570 0.040 0.000 2.499 335 I HA 0.329 4.493 4.170 -0.010 0.000 0.288 335 I C -0.817 175.314 176.117 0.023 0.000 1.048 335 I CA -0.602 60.724 61.300 0.043 0.000 1.062 335 I CB 2.148 40.153 38.000 0.008 0.000 1.238 335 I HN 0.619 nan 8.210 nan 0.000 0.426 336 E N 6.299 126.505 120.200 0.010 0.000 2.234 336 E HA 0.424 4.768 4.350 -0.010 0.000 0.266 336 E C -1.299 175.268 176.600 -0.054 0.000 0.877 336 E CA -0.606 55.782 56.400 -0.020 0.000 0.758 336 E CB 1.741 31.426 29.700 -0.026 0.000 1.170 336 E HN 0.410 nan 8.360 nan 0.000 0.415 337 E N 2.705 122.870 120.200 -0.059 0.000 2.263 337 E HA 0.390 4.734 4.350 -0.010 0.000 0.264 337 E C -1.168 175.363 176.600 -0.114 0.000 0.923 337 E CA -0.816 55.535 56.400 -0.082 0.000 0.802 337 E CB 1.468 31.126 29.700 -0.070 0.000 1.228 337 E HN 0.443 nan 8.360 nan 0.000 0.417 338 D N 0.916 121.235 120.400 -0.134 0.000 2.308 338 D HA 0.400 5.034 4.640 -0.010 0.000 0.242 338 D C -0.400 175.774 176.300 -0.211 0.000 1.059 338 D CA -0.418 53.481 54.000 -0.167 0.000 0.830 338 D CB 1.783 42.506 40.800 -0.129 0.000 1.161 338 D HN 0.215 nan 8.370 nan 0.000 0.494 339 V N -0.670 119.037 119.914 -0.344 0.000 3.040 339 V HA 0.777 4.891 4.120 -0.010 0.000 0.312 339 V C -0.755 175.049 176.094 -0.484 0.000 1.115 339 V CA -0.804 61.257 62.300 -0.399 0.000 0.998 339 V CB 2.114 33.663 31.823 -0.458 0.000 1.042 339 V HN 0.190 nan 8.190 nan 0.000 0.433 340 V N 3.747 123.465 119.914 -0.326 0.000 2.448 340 V HA 0.479 4.593 4.120 -0.010 0.000 0.295 340 V C -0.195 175.780 176.094 -0.197 0.000 1.025 340 V CA -0.532 61.623 62.300 -0.241 0.000 0.859 340 V CB 1.334 33.074 31.823 -0.138 0.000 0.988 340 V HN 0.867 nan 8.190 nan 0.000 0.431 341 L N 6.459 127.599 121.223 -0.138 0.000 2.367 341 L HA 0.478 4.812 4.340 -0.010 0.000 0.275 341 L C 0.174 177.035 176.870 -0.015 0.000 1.129 341 L CA 0.729 55.550 54.840 -0.031 0.000 0.839 341 L CB 0.322 42.444 42.059 0.104 0.000 1.133 341 L HN 0.555 nan 8.230 nan 0.000 0.453 342 K N 2.822 123.216 120.400 -0.011 0.000 2.331 342 K HA 0.245 4.559 4.320 -0.010 0.000 0.238 342 K C 0.521 177.123 176.600 0.003 0.000 1.058 342 K CA -0.675 55.607 56.287 -0.008 0.000 0.871 342 K CB 1.163 33.651 32.500 -0.020 0.000 1.292 342 K HN 0.610 nan 8.250 nan 0.000 0.470 343 E N 0.594 120.795 120.200 0.001 0.000 2.058 343 E HA -0.216 4.127 4.350 -0.010 0.000 0.194 343 E C 0.471 177.074 176.600 0.004 0.000 0.997 343 E CA 1.634 58.037 56.400 0.004 0.000 0.801 343 E CB 0.358 30.059 29.700 0.002 0.000 0.746 343 E HN 0.246 nan 8.360 nan 0.000 0.450 344 Q N -0.697 119.103 119.800 -0.000 0.000 2.179 344 Q HA 0.300 4.634 4.340 -0.010 0.000 0.213 344 Q C 0.210 176.209 176.000 -0.002 0.000 0.833 344 Q CA 0.522 56.325 55.803 -0.000 0.000 0.990 344 Q CB 1.923 30.659 28.738 -0.003 0.000 1.132 344 Q HN 0.309 nan 8.270 nan 0.000 0.493 345 G N 0.249 109.048 108.800 -0.003 0.000 2.435 345 G HA2 0.338 4.292 3.960 -0.010 0.000 0.228 345 G HA3 0.338 4.292 3.960 -0.010 0.000 0.228 345 G C -1.497 173.395 174.900 -0.013 0.000 1.198 345 G CA -0.034 45.062 45.100 -0.006 0.000 0.948 345 G HN 0.251 nan 8.290 nan 0.000 0.487 346 C N -1.131 118.151 119.300 -0.030 0.000 2.994 346 C HA 0.868 5.322 4.460 -0.010 0.000 0.305 346 C C -0.529 174.417 174.990 -0.074 0.000 1.251 346 C CA -0.805 58.176 59.018 -0.061 0.000 1.478 346 C CB 1.358 29.050 27.740 -0.080 0.000 1.922 346 C HN 1.019 nan 8.230 nan 0.000 0.472 347 E N 1.918 122.060 120.200 -0.096 0.000 2.081 347 E HA 0.531 4.874 4.350 -0.010 0.000 0.276 347 E C -0.895 175.637 176.600 -0.113 0.000 0.950 347 E CA -0.448 55.899 56.400 -0.088 0.000 0.776 347 E CB 0.662 30.314 29.700 -0.080 0.000 1.094 347 E HN 0.712 nan 8.360 nan 0.000 0.402 348 I N 6.593 127.107 120.570 -0.094 0.000 2.379 348 I HA 0.015 4.179 4.170 -0.010 0.000 0.290 348 I C 1.154 177.221 176.117 -0.085 0.000 1.063 348 I CA -0.169 61.072 61.300 -0.099 0.000 1.351 348 I CB 0.857 38.812 38.000 -0.075 0.000 1.410 348 I HN 0.678 nan 8.210 nan 0.000 0.505 349 L N 4.594 125.758 121.223 -0.098 0.000 2.270 349 L HA 0.016 4.349 4.340 -0.010 0.000 0.210 349 L C 1.146 177.977 176.870 -0.065 0.000 1.104 349 L CA 0.451 55.243 54.840 -0.080 0.000 0.804 349 L CB -0.627 41.380 42.059 -0.088 0.000 0.937 349 L HN 0.647 nan 8.230 nan 0.000 0.450 350 T N -2.407 112.104 114.554 -0.071 0.000 2.851 350 T HA 0.177 4.521 4.350 -0.010 0.000 0.298 350 T C 0.991 175.673 174.700 -0.030 0.000 0.977 350 T CA 0.010 62.075 62.100 -0.058 0.000 1.126 350 T CB 1.357 70.179 68.868 -0.078 0.000 0.916 350 T HN 0.266 nan 8.240 nan 0.000 0.529 351 T N 0.273 114.823 114.554 -0.006 0.000 2.985 351 T HA 0.259 4.603 4.350 -0.010 0.000 0.254 351 T C 0.718 175.452 174.700 0.057 0.000 1.021 351 T CA -0.487 61.623 62.100 0.017 0.000 0.957 351 T CB -0.226 68.652 68.868 0.017 0.000 1.047 351 T HN 0.521 nan 8.240 nan 0.000 0.511 352 L N 2.712 123.983 121.223 0.081 0.000 2.514 352 L HA 0.239 4.573 4.340 -0.010 0.000 0.280 352 L C -2.080 174.909 176.870 0.198 0.000 1.223 352 L CA -1.649 53.299 54.840 0.181 0.000 0.864 352 L CB 0.004 42.158 42.059 0.159 0.000 1.118 352 L HN 0.078 nan 8.230 nan 0.000 0.494 353 P HA 0.048 nan 4.420 nan 0.000 0.267 353 P C -0.088 177.284 177.300 0.120 0.000 1.200 353 P CA 0.073 63.224 63.100 0.086 0.000 0.772 353 P CB 0.498 32.158 31.700 -0.067 0.000 0.855 354 R N 0.354 120.896 120.500 0.069 0.000 2.300 354 R HA 0.088 4.422 4.340 -0.010 0.000 0.199 354 R C 0.740 177.153 176.300 0.188 0.000 0.920 354 R CA 0.135 56.314 56.100 0.131 0.000 1.046 354 R CB -0.053 30.292 30.300 0.074 0.000 0.984 354 R HN 0.583 nan 8.270 nan 0.000 0.493 355 S N 0.568 116.274 115.700 0.011 0.000 2.589 355 S HA 0.169 4.633 4.470 -0.010 0.000 0.265 355 S C 0.556 175.001 174.600 -0.259 0.000 1.342 355 S CA -0.592 57.556 58.200 -0.087 0.000 1.005 355 S CB 0.834 63.920 63.200 -0.189 0.000 0.909 355 S HN 0.054 nan 8.310 nan 0.000 0.555 356 I N 1.454 121.783 120.570 -0.401 0.000 2.618 356 I HA 0.078 4.242 4.170 -0.010 0.000 0.284 356 I C -0.459 175.542 176.117 -0.194 0.000 1.146 356 I CA -0.088 61.071 61.300 -0.235 0.000 1.425 356 I CB -0.033 37.779 38.000 -0.313 0.000 1.383 356 I HN 0.505 nan 8.210 nan 0.000 0.562 357 F N 6.180 126.140 119.950 0.016 0.000 2.434 357 F HA 0.213 4.735 4.527 -0.008 0.000 0.358 357 F C 0.291 176.077 175.800 -0.023 0.000 1.136 357 F CA -0.332 57.683 58.000 0.026 0.000 1.157 357 F CB 0.442 39.494 39.000 0.086 0.000 1.167 357 F HN 0.058 nan 8.300 nan 0.000 0.539 358 V N 5.666 125.610 119.914 0.050 0.000 2.406 358 V HA 0.476 4.590 4.120 -0.010 0.000 0.272 358 V C 0.126 176.234 176.094 0.023 0.000 1.043 358 V CA -0.555 61.753 62.300 0.014 0.000 0.915 358 V CB 1.032 32.835 31.823 -0.033 0.000 0.988 358 V HN 0.581 nan 8.190 nan 0.000 0.466 359 V N 0.000 119.921 119.914 0.012 0.000 2.409 359 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 359 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 359 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 359 V HN 0.000 nan 8.190 nan 0.000 0.556