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 2x2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNPLIIKLG GVLLDSEEAL ERLFSALVNY RESHQRPLVI VHGGGCVVDE DATA SEQUENCE LMKGLNLPVK KKNGLRVTPA DQIDIITGAL AGTANKTLLA WAKKHQIAAV DATA SEQUENCE GLFLGDGDSV KVTQLDEELG HVGLAQPGSP KLINSLLENG YLPVVSSIGV DATA SEQUENCE TDEGQLMNVN ADQAATALAA TLGADLILLS DVSGILDGKG QRIAEMTAAK DATA SEQUENCE AEQLIEQGII TDGMIVKVNA ALDAARTLGR PVDIASWRHA EQLPALFNGM DATA SEQUENCE PMGTRILA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 M N 2.092 121.719 119.600 0.045 0.000 2.618 2 M HA 0.472 4.952 4.480 0.000 0.000 0.281 2 M C -0.714 175.609 176.300 0.038 0.000 1.267 2 M CA -1.063 54.264 55.300 0.045 0.000 0.845 2 M CB 2.324 34.962 32.600 0.064 0.000 1.732 2 M HN 0.857 nan 8.290 nan 0.000 0.461 3 N N 1.113 119.831 118.700 0.031 0.000 2.415 3 N HA 0.286 5.026 4.740 0.000 0.000 0.248 3 N C -2.940 172.584 175.510 0.023 0.000 1.271 3 N CA -0.843 52.221 53.050 0.023 0.000 0.913 3 N CB -0.381 38.115 38.487 0.016 0.000 1.129 3 N HN 0.185 nan 8.380 nan 0.000 0.444 4 P HA 0.160 nan 4.420 nan 0.000 0.272 4 P C -0.585 176.711 177.300 -0.008 0.000 1.240 4 P CA -0.414 62.691 63.100 0.008 0.000 0.791 4 P CB 0.468 32.171 31.700 0.004 0.000 0.978 5 L N 2.151 123.355 121.223 -0.031 0.000 2.356 5 L HA 0.489 4.829 4.340 0.000 0.000 0.277 5 L C -1.058 175.759 176.870 -0.088 0.000 0.996 5 L CA -0.399 54.404 54.840 -0.062 0.000 0.822 5 L CB 0.823 42.823 42.059 -0.098 0.000 1.256 5 L HN 0.213 nan 8.230 nan 0.000 0.413 6 I N 6.342 126.870 120.570 -0.069 0.000 2.315 6 I HA 0.313 4.484 4.170 0.000 0.000 0.291 6 I C -0.393 175.671 176.117 -0.088 0.000 1.006 6 I CA -0.266 60.991 61.300 -0.071 0.000 1.265 6 I CB 1.044 39.018 38.000 -0.042 0.000 1.387 6 I HN 0.516 nan 8.210 nan 0.000 0.475 7 I N 7.321 127.815 120.570 -0.127 0.000 2.306 7 I HA 0.219 4.389 4.170 0.000 0.000 0.288 7 I C 0.291 176.374 176.117 -0.058 0.000 1.036 7 I CA -0.503 60.725 61.300 -0.119 0.000 1.221 7 I CB 0.744 38.593 38.000 -0.253 0.000 1.385 7 I HN 0.454 nan 8.210 nan 0.000 0.472 8 K N 8.140 128.529 120.400 -0.018 0.000 2.201 8 K HA 0.484 4.804 4.320 0.000 0.000 0.278 8 K C -1.140 175.478 176.600 0.030 0.000 1.027 8 K CA -0.415 55.877 56.287 0.008 0.000 0.909 8 K CB 0.997 33.501 32.500 0.008 0.000 1.062 8 K HN 0.593 nan 8.250 nan 0.000 0.465 9 L N 3.511 124.765 121.223 0.052 0.000 2.287 9 L HA 0.405 4.745 4.340 0.000 0.000 0.287 9 L C 0.866 177.784 176.870 0.079 0.000 1.022 9 L CA -0.999 53.878 54.840 0.061 0.000 0.814 9 L CB 1.742 43.828 42.059 0.045 0.000 1.217 9 L HN 0.710 nan 8.230 nan 0.000 0.420 10 G N 1.138 109.986 108.800 0.080 0.000 2.504 10 G HA2 0.394 4.354 3.960 0.000 0.000 0.288 10 G HA3 0.394 4.354 3.960 0.000 0.000 0.288 10 G C 0.952 175.899 174.900 0.078 0.000 1.182 10 G CA 0.089 45.235 45.100 0.077 0.000 0.894 10 G HN 0.775 nan 8.290 nan 0.000 0.521 11 G N -0.495 108.347 108.800 0.071 0.000 2.649 11 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 11 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 11 G C 1.832 176.768 174.900 0.060 0.000 1.189 11 G CA 2.139 47.276 45.100 0.063 0.000 0.777 11 G HN 1.154 nan 8.290 nan 0.000 0.602 12 V N 0.681 120.646 119.914 0.084 0.000 2.324 12 V HA -0.162 3.958 4.120 0.000 0.000 0.250 12 V C 2.597 178.747 176.094 0.093 0.000 1.060 12 V CA 2.503 64.867 62.300 0.107 0.000 1.042 12 V CB -0.370 31.546 31.823 0.155 0.000 0.650 12 V HN 0.330 nan 8.190 nan 0.000 0.450 13 L N 0.312 121.599 121.223 0.107 0.000 2.012 13 L HA -0.117 4.224 4.340 0.000 0.000 0.210 13 L C 2.288 179.053 176.870 -0.175 0.000 1.073 13 L CA 2.344 57.144 54.840 -0.068 0.000 0.748 13 L CB -1.086 40.979 42.059 0.009 0.000 0.891 13 L HN 0.430 nan 8.230 nan 0.000 0.431 14 L N -0.609 120.566 121.223 -0.079 0.000 2.191 14 L HA -0.163 4.177 4.340 0.000 0.000 0.212 14 L C 1.667 178.495 176.870 -0.070 0.000 1.103 14 L CA 0.963 55.754 54.840 -0.083 0.000 0.769 14 L CB -0.788 41.257 42.059 -0.023 0.000 0.908 14 L HN 0.248 nan 8.230 nan 0.000 0.438 15 D N -0.743 119.630 120.400 -0.044 0.000 2.355 15 D HA -0.019 4.621 4.640 0.000 0.000 0.218 15 D C 0.877 177.148 176.300 -0.047 0.000 1.004 15 D CA 0.478 54.465 54.000 -0.021 0.000 0.880 15 D CB 0.324 41.130 40.800 0.010 0.000 0.911 15 D HN 0.056 nan 8.370 nan 0.000 0.528 16 S N 0.505 116.127 115.700 -0.131 0.000 2.596 16 S HA 0.132 4.602 4.470 0.000 0.000 0.318 16 S C 0.979 175.426 174.600 -0.255 0.000 1.097 16 S CA -0.656 57.434 58.200 -0.183 0.000 1.080 16 S CB 1.184 64.215 63.200 -0.281 0.000 0.991 16 S HN -0.142 nan 8.310 nan 0.000 0.471 17 E N 3.236 123.367 120.200 -0.115 0.000 2.150 17 E HA -0.163 4.187 4.350 0.000 0.000 0.193 17 E C 1.536 178.050 176.600 -0.143 0.000 0.985 17 E CA 0.855 57.232 56.400 -0.040 0.000 0.814 17 E CB 0.039 29.837 29.700 0.164 0.000 0.752 17 E HN 0.924 nan 8.360 nan 0.000 0.466 18 E N 1.135 121.238 120.200 -0.163 0.000 2.031 18 E HA -0.167 4.183 4.350 0.000 0.000 0.193 18 E C 2.089 178.465 176.600 -0.373 0.000 0.994 18 E CA 1.133 57.430 56.400 -0.171 0.000 0.800 18 E CB -0.058 29.582 29.700 -0.100 0.000 0.752 18 E HN 0.144 nan 8.360 nan 0.000 0.447 19 A N 1.167 123.532 122.820 -0.758 0.000 1.908 19 A HA -0.167 4.153 4.320 0.000 0.000 0.218 19 A C 2.269 179.414 177.584 -0.732 0.000 1.181 19 A CA 1.383 52.686 52.037 -1.223 0.000 0.627 19 A CB -0.754 16.901 19.000 -2.242 0.000 0.818 19 A HN 0.348 nan 8.150 nan 0.000 0.445 20 L N -0.984 119.822 121.223 -0.696 0.000 2.017 20 L HA -0.205 4.135 4.340 0.000 0.000 0.208 20 L C 2.707 179.206 176.870 -0.619 0.000 1.073 20 L CA 1.787 56.162 54.840 -0.776 0.000 0.745 20 L CB -0.493 40.733 42.059 -1.389 0.000 0.894 20 L HN 0.472 nan 8.230 nan 0.000 0.432 21 E N 0.519 120.411 120.200 -0.513 0.000 2.110 21 E HA -0.206 4.144 4.350 0.000 0.000 0.193 21 E C 2.265 178.871 176.600 0.010 0.000 0.988 21 E CA 1.419 57.813 56.400 -0.008 0.000 0.804 21 E CB 0.018 29.839 29.700 0.202 0.000 0.745 21 E HN 0.219 nan 8.360 nan 0.000 0.458 22 R N -0.370 120.086 120.500 -0.073 0.000 2.073 22 R HA -0.082 4.258 4.340 0.000 0.000 0.229 22 R C 2.395 178.677 176.300 -0.031 0.000 1.120 22 R CA 1.153 57.246 56.100 -0.012 0.000 0.967 22 R CB -0.596 29.715 30.300 0.020 0.000 0.862 22 R HN 0.254 nan 8.270 nan 0.000 0.436 23 L N 0.315 121.466 121.223 -0.120 0.000 1.994 23 L HA -0.112 4.228 4.340 0.000 0.000 0.208 23 L C 1.904 178.639 176.870 -0.225 0.000 1.071 23 L CA 1.781 56.526 54.840 -0.159 0.000 0.745 23 L CB -0.604 41.281 42.059 -0.290 0.000 0.892 23 L HN -0.036 nan 8.230 nan 0.000 0.431 24 F N -0.615 119.180 119.950 -0.258 0.000 2.234 24 F HA -0.121 4.406 4.527 0.000 0.000 0.299 24 F C 2.582 178.174 175.800 -0.346 0.000 1.087 24 F CA 1.378 59.158 58.000 -0.367 0.000 1.340 24 F CB -0.708 37.920 39.000 -0.619 0.000 1.031 24 F HN 0.046 nan 8.300 nan 0.000 0.500 25 S N 0.006 115.657 115.700 -0.083 0.000 2.356 25 S HA -0.199 4.271 4.470 0.000 0.000 0.223 25 S C 2.404 177.064 174.600 0.100 0.000 1.032 25 S CA 1.068 59.319 58.200 0.084 0.000 1.005 25 S CB -0.707 62.577 63.200 0.140 0.000 0.867 25 S HN 0.373 nan 8.310 nan 0.000 0.449 26 A N 1.430 124.295 122.820 0.075 0.000 1.908 26 A HA -0.070 4.250 4.320 0.000 0.000 0.218 26 A C 2.128 179.847 177.584 0.224 0.000 1.181 26 A CA 1.304 53.410 52.037 0.116 0.000 0.627 26 A CB -0.798 18.242 19.000 0.066 0.000 0.818 26 A HN 0.457 nan 8.150 nan 0.000 0.445 27 L N -0.609 120.711 121.223 0.162 0.000 2.046 27 L HA -0.170 4.170 4.340 0.000 0.000 0.208 27 L C 2.551 179.549 176.870 0.214 0.000 1.077 27 L CA 1.117 56.057 54.840 0.167 0.000 0.747 27 L CB -0.514 41.506 42.059 -0.065 0.000 0.896 27 L HN 0.267 nan 8.230 nan 0.000 0.432 28 V N 0.022 120.044 119.914 0.179 0.000 2.295 28 V HA -0.307 3.813 4.120 0.000 0.000 0.246 28 V C 2.203 178.404 176.094 0.179 0.000 1.049 28 V CA 2.238 64.650 62.300 0.187 0.000 1.024 28 V CB -0.775 31.174 31.823 0.210 0.000 0.648 28 V HN 0.514 nan 8.190 nan 0.000 0.447 29 N N -0.445 118.366 118.700 0.186 0.000 2.069 29 N HA -0.268 4.472 4.740 0.000 0.000 0.191 29 N C 1.872 177.515 175.510 0.222 0.000 1.031 29 N CA 2.008 55.161 53.050 0.171 0.000 0.852 29 N CB -0.409 38.172 38.487 0.156 0.000 1.018 29 N HN 0.561 nan 8.380 nan 0.000 0.423 30 Y N 0.965 121.382 120.300 0.196 0.000 2.165 30 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 30 Y C 2.094 178.151 175.900 0.260 0.000 1.155 30 Y CA 1.670 59.950 58.100 0.301 0.000 1.164 30 Y CB -0.190 38.487 38.460 0.361 0.000 0.978 30 Y HN 0.038 nan 8.280 nan 0.000 0.513 31 R N 0.236 120.846 120.500 0.184 0.000 2.237 31 R HA -0.100 4.240 4.340 0.000 0.000 0.219 31 R C 2.054 178.337 176.300 -0.028 0.000 1.080 31 R CA 1.243 57.373 56.100 0.050 0.000 0.995 31 R CB -0.157 30.218 30.300 0.125 0.000 0.875 31 R HN 0.515 nan 8.270 nan 0.000 0.462 32 E N -0.407 119.787 120.200 -0.010 0.000 2.208 32 E HA -0.071 4.279 4.350 0.000 0.000 0.193 32 E C 1.090 177.608 176.600 -0.137 0.000 0.988 32 E CA 1.098 57.473 56.400 -0.043 0.000 0.828 32 E CB 0.268 29.966 29.700 -0.004 0.000 0.763 32 E HN 0.202 nan 8.360 nan 0.000 0.478 33 S N -0.871 114.671 115.700 -0.263 0.000 2.559 33 S HA 0.109 4.579 4.470 0.000 0.000 0.226 33 S C 0.152 174.281 174.600 -0.784 0.000 1.030 33 S CA -0.249 57.643 58.200 -0.513 0.000 0.956 33 S CB 0.492 63.307 63.200 -0.641 0.000 0.900 33 S HN 0.198 nan 8.310 nan 0.000 0.510 34 H N 1.160 120.003 119.070 -0.379 0.000 2.821 34 H HA 0.347 4.903 4.556 0.000 0.000 0.373 34 H C 0.145 175.275 175.328 -0.330 0.000 1.165 34 H CA -0.554 55.205 56.048 -0.482 0.000 1.154 34 H CB 1.414 30.511 29.762 -1.107 0.000 1.765 34 H HN 0.094 nan 8.280 nan 0.000 0.549 35 Q N 1.410 121.187 119.800 -0.038 0.000 2.317 35 Q HA 0.068 4.408 4.340 0.000 0.000 0.220 35 Q C 0.674 176.714 176.000 0.068 0.000 0.873 35 Q CA -0.057 55.749 55.803 0.006 0.000 0.936 35 Q CB 0.744 29.486 28.738 0.007 0.000 1.105 35 Q HN 0.439 nan 8.270 nan 0.000 0.520 36 R N 2.706 123.290 120.500 0.141 0.000 2.522 36 R HA 0.146 4.486 4.340 0.000 0.000 0.284 36 R C -2.139 174.246 176.300 0.142 0.000 1.032 36 R CA -1.206 54.994 56.100 0.166 0.000 1.049 36 R CB 0.212 30.668 30.300 0.261 0.000 0.956 36 R HN -0.018 nan 8.270 nan 0.000 0.422 37 P HA 0.025 nan 4.420 nan 0.000 0.267 37 P C -0.950 176.367 177.300 0.027 0.000 1.205 37 P CA 0.352 63.484 63.100 0.054 0.000 0.765 37 P CB 0.514 32.237 31.700 0.038 0.000 0.828 38 L N 3.164 124.390 121.223 0.006 0.000 2.346 38 L HA 0.631 4.971 4.340 0.000 0.000 0.274 38 L C -0.402 176.437 176.870 -0.052 0.000 1.007 38 L CA -1.097 53.699 54.840 -0.072 0.000 0.818 38 L CB 2.225 44.199 42.059 -0.142 0.000 1.284 38 L HN 0.050 nan 8.230 nan 0.000 0.424 39 V N 3.625 123.494 119.914 -0.076 0.000 2.638 39 V HA 0.473 4.593 4.120 0.000 0.000 0.306 39 V C -0.197 175.858 176.094 -0.066 0.000 1.052 39 V CA -0.409 61.867 62.300 -0.040 0.000 0.885 39 V CB 2.480 34.291 31.823 -0.019 0.000 0.999 39 V HN 0.513 nan 8.190 nan 0.000 0.424 40 I N 4.239 124.791 120.570 -0.030 0.000 2.392 40 I HA 0.538 4.708 4.170 0.000 0.000 0.295 40 I C -0.592 175.550 176.117 0.043 0.000 0.985 40 I CA -0.700 60.591 61.300 -0.015 0.000 1.221 40 I CB 1.904 39.903 38.000 -0.003 0.000 1.366 40 I HN 0.272 nan 8.210 nan 0.000 0.467 41 V N 5.564 125.497 119.914 0.032 0.000 2.555 41 V HA 0.462 4.583 4.120 0.000 0.000 0.302 41 V C -0.798 175.340 176.094 0.073 0.000 1.038 41 V CA -0.610 61.703 62.300 0.023 0.000 0.887 41 V CB 1.709 33.520 31.823 -0.020 0.000 0.991 41 V HN 0.901 nan 8.190 nan 0.000 0.434 42 H N 1.466 120.547 119.070 0.019 0.000 2.895 42 H HA 0.872 5.428 4.556 0.000 0.000 0.373 42 H C 0.002 175.348 175.328 0.031 0.000 1.174 42 H CA -0.169 55.893 56.048 0.023 0.000 1.144 42 H CB 1.801 31.582 29.762 0.031 0.000 1.793 42 H HN 0.719 nan 8.280 nan 0.000 0.551 43 G N -0.309 108.549 108.800 0.097 0.000 2.773 43 G HA2 0.495 4.455 3.960 0.000 0.000 0.186 43 G HA3 0.495 4.455 3.960 0.000 0.000 0.186 43 G C 0.214 175.245 174.900 0.218 0.000 1.411 43 G CA -0.451 44.695 45.100 0.076 0.000 1.054 43 G HN 0.929 nan 8.290 nan 0.000 0.579 44 G N -2.614 106.267 108.800 0.134 0.000 2.509 44 G HA2 0.493 4.453 3.960 0.000 0.000 0.168 44 G HA3 0.493 4.453 3.960 0.000 0.000 0.168 44 G C 1.136 176.083 174.900 0.078 0.000 1.415 44 G CA 1.396 46.570 45.100 0.124 0.000 0.686 44 G HN 2.070 nan 8.290 nan 0.000 0.677 45 G N -0.478 108.359 108.800 0.062 0.000 5.356 45 G HA2 -0.427 3.533 3.960 0.000 0.000 0.309 45 G HA3 -0.427 3.533 3.960 0.000 0.000 0.309 45 G C 1.837 176.762 174.900 0.042 0.000 1.451 45 G CA 1.335 46.463 45.100 0.047 0.000 0.978 45 G HN 1.448 nan 8.290 nan 0.000 0.771 46 C N 1.540 120.865 119.300 0.042 0.000 2.453 46 C HA 0.157 4.618 4.460 0.000 0.000 0.277 46 C C 3.377 178.387 174.990 0.032 0.000 1.262 46 C CA 3.351 62.390 59.018 0.035 0.000 1.718 46 C CB -1.447 26.312 27.740 0.033 0.000 2.031 46 C HN 1.294 nan 8.230 nan 0.000 0.480 47 V N 0.438 120.374 119.914 0.036 0.000 2.392 47 V HA -0.119 4.001 4.120 0.000 0.000 0.249 47 V C 2.286 178.399 176.094 0.032 0.000 1.059 47 V CA 2.473 64.794 62.300 0.034 0.000 1.051 47 V CB -1.506 30.340 31.823 0.038 0.000 0.658 47 V HN 0.429 nan 8.190 nan 0.000 0.455 48 V N 0.978 120.914 119.914 0.036 0.000 2.295 48 V HA -0.221 3.899 4.120 0.000 0.000 0.246 48 V C 2.611 178.720 176.094 0.025 0.000 1.049 48 V CA 2.494 64.813 62.300 0.031 0.000 1.024 48 V CB -0.919 30.925 31.823 0.035 0.000 0.648 48 V HN 0.540 nan 8.190 nan 0.000 0.447 49 D N -0.426 119.989 120.400 0.026 0.000 2.144 49 D HA -0.179 4.461 4.640 0.000 0.000 0.199 49 D C 2.187 178.498 176.300 0.019 0.000 0.984 49 D CA 1.279 55.292 54.000 0.022 0.000 0.834 49 D CB -0.020 40.794 40.800 0.023 0.000 0.955 49 D HN 0.454 nan 8.370 nan 0.000 0.465 50 E N 0.398 120.610 120.200 0.020 0.000 2.085 50 E HA -0.153 4.197 4.350 0.000 0.000 0.194 50 E C 1.943 178.551 176.600 0.014 0.000 0.994 50 E CA 0.452 56.862 56.400 0.017 0.000 0.801 50 E CB -0.179 29.532 29.700 0.018 0.000 0.743 50 E HN 0.098 nan 8.360 nan 0.000 0.453 51 L N -0.312 120.919 121.223 0.014 0.000 2.156 51 L HA -0.060 4.280 4.340 0.000 0.000 0.208 51 L C 1.856 178.731 176.870 0.009 0.000 1.095 51 L CA 1.381 56.227 54.840 0.011 0.000 0.770 51 L CB -0.229 41.837 42.059 0.011 0.000 0.914 51 L HN 0.200 nan 8.230 nan 0.000 0.439 52 M N -0.895 118.711 119.600 0.011 0.000 2.132 52 M HA -0.194 4.286 4.480 0.000 0.000 0.263 52 M C 2.275 178.580 176.300 0.008 0.000 1.065 52 M CA 1.398 56.704 55.300 0.009 0.000 1.122 52 M CB -0.950 31.656 32.600 0.011 0.000 1.365 52 M HN 0.143 nan 8.290 nan 0.000 0.411 53 K N 0.347 120.753 120.400 0.010 0.000 2.001 53 K HA -0.117 4.203 4.320 0.000 0.000 0.214 53 K C 2.013 178.617 176.600 0.007 0.000 1.050 53 K CA 1.947 58.240 56.287 0.009 0.000 0.934 53 K CB -0.882 31.624 32.500 0.010 0.000 0.718 53 K HN 0.419 nan 8.250 nan 0.000 0.443 54 G N 0.038 108.842 108.800 0.007 0.000 2.432 54 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 54 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 54 G C 1.203 176.105 174.900 0.004 0.000 1.135 54 G CA 0.827 45.930 45.100 0.005 0.000 0.767 54 G HN 0.261 nan 8.290 nan 0.000 0.550 55 L N -0.309 120.916 121.223 0.003 0.000 2.591 55 L HA 0.190 4.530 4.340 0.000 0.000 0.228 55 L C 0.494 177.365 176.870 0.002 0.000 1.133 55 L CA -0.184 54.657 54.840 0.002 0.000 0.880 55 L CB -0.372 41.688 42.059 0.001 0.000 1.033 55 L HN 0.132 nan 8.230 nan 0.000 0.450 56 N N 0.295 118.998 118.700 0.004 0.000 2.716 56 N HA -0.193 4.547 4.740 0.000 0.000 0.250 56 N C -0.897 174.615 175.510 0.004 0.000 1.033 56 N CA 0.515 53.568 53.050 0.004 0.000 0.727 56 N CB -1.181 37.308 38.487 0.003 0.000 0.950 56 N HN 0.049 nan 8.380 nan 0.000 0.541 57 L N 0.734 121.960 121.223 0.005 0.000 2.295 57 L HA 0.544 4.884 4.340 0.000 0.000 0.285 57 L C -1.671 175.203 176.870 0.007 0.000 1.035 57 L CA -1.923 52.920 54.840 0.005 0.000 0.806 57 L CB 0.682 42.744 42.059 0.004 0.000 1.214 57 L HN 0.009 nan 8.230 nan 0.000 0.426 58 P HA 0.151 nan 4.420 nan 0.000 0.285 58 P C -0.816 176.490 177.300 0.010 0.000 1.259 58 P CA -0.359 62.746 63.100 0.009 0.000 0.794 58 P CB 1.678 33.383 31.700 0.008 0.000 0.940 59 V N 3.755 123.676 119.914 0.012 0.000 2.320 59 V HA 0.320 4.440 4.120 0.000 0.000 0.265 59 V C -0.138 175.964 176.094 0.013 0.000 1.048 59 V CA -0.363 61.945 62.300 0.014 0.000 0.865 59 V CB -0.005 31.827 31.823 0.015 0.000 1.043 59 V HN 0.377 nan 8.190 nan 0.000 0.474 60 K N 5.202 125.610 120.400 0.014 0.000 2.132 60 K HA 0.690 5.010 4.320 0.000 0.000 0.241 60 K C -0.601 176.008 176.600 0.014 0.000 1.000 60 K CA -0.506 55.789 56.287 0.013 0.000 0.911 60 K CB 1.311 33.819 32.500 0.013 0.000 1.093 60 K HN 0.718 nan 8.250 nan 0.000 0.460 61 K N 0.972 121.380 120.400 0.012 0.000 2.508 61 K HA 0.398 4.718 4.320 0.000 0.000 0.260 61 K C -1.284 175.322 176.600 0.010 0.000 0.949 61 K CA -1.069 55.225 56.287 0.012 0.000 0.834 61 K CB 2.157 34.663 32.500 0.011 0.000 1.365 61 K HN 0.159 nan 8.250 nan 0.000 0.437 62 K N 1.516 121.922 120.400 0.010 0.000 2.616 62 K HA 0.203 4.523 4.320 0.000 0.000 0.241 62 K C -0.845 175.759 176.600 0.006 0.000 0.961 62 K CA -0.145 56.147 56.287 0.008 0.000 0.942 62 K CB 0.191 32.696 32.500 0.008 0.000 1.153 62 K HN 0.724 nan 8.250 nan 0.000 0.452 63 N N 3.390 122.093 118.700 0.005 0.000 2.780 63 N HA -0.196 4.544 4.740 0.000 0.000 0.247 63 N C 0.344 175.856 175.510 0.005 0.000 1.076 63 N CA 1.107 54.159 53.050 0.004 0.000 0.688 63 N CB -0.948 37.540 38.487 0.003 0.000 0.957 63 N HN 1.012 nan 8.380 nan 0.000 0.551 64 G N -1.184 107.619 108.800 0.006 0.000 2.143 64 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 64 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 64 G C -0.113 174.792 174.900 0.007 0.000 0.991 64 G CA 0.635 45.739 45.100 0.006 0.000 0.689 64 G HN 0.436 nan 8.290 nan 0.000 0.522 65 L N -0.855 120.372 121.223 0.008 0.000 2.370 65 L HA 0.624 4.964 4.340 0.000 0.000 0.266 65 L C 0.798 177.676 176.870 0.013 0.000 1.002 65 L CA -1.377 53.469 54.840 0.010 0.000 0.818 65 L CB 1.806 43.870 42.059 0.008 0.000 1.325 65 L HN 0.250 nan 8.230 nan 0.000 0.418 66 R N 0.976 121.486 120.500 0.016 0.000 2.738 66 R HA 0.470 4.810 4.340 0.000 0.000 0.268 66 R C -1.323 174.991 176.300 0.023 0.000 1.062 66 R CA -0.266 55.846 56.100 0.019 0.000 1.158 66 R CB 0.954 31.268 30.300 0.022 0.000 1.046 66 R HN 0.429 nan 8.270 nan 0.000 0.493 67 V N 2.715 122.644 119.914 0.026 0.000 2.487 67 V HA 0.278 4.398 4.120 0.000 0.000 0.298 67 V C -0.643 175.476 176.094 0.040 0.000 1.028 67 V CA -0.636 61.683 62.300 0.032 0.000 0.860 67 V CB 2.069 33.908 31.823 0.027 0.000 0.991 67 V HN 0.897 nan 8.190 nan 0.000 0.427 68 T N 6.922 121.512 114.554 0.060 0.000 3.053 68 T HA 0.366 4.716 4.350 0.000 0.000 0.363 68 T C -2.614 172.147 174.700 0.102 0.000 1.239 68 T CA -1.206 60.936 62.100 0.070 0.000 1.071 68 T CB 1.177 70.096 68.868 0.084 0.000 1.089 68 T HN 0.380 nan 8.240 nan 0.000 0.527 69 P HA 0.186 nan 4.420 nan 0.000 0.271 69 P C 0.917 178.247 177.300 0.049 0.000 1.233 69 P CA -0.238 62.910 63.100 0.081 0.000 0.789 69 P CB 0.549 32.273 31.700 0.040 0.000 0.951 70 A N 2.407 125.280 122.820 0.088 0.000 1.927 70 A HA -0.243 4.077 4.320 0.000 0.000 0.220 70 A C 1.492 179.000 177.584 -0.125 0.000 1.185 70 A CA 2.436 54.445 52.037 -0.046 0.000 0.639 70 A CB -1.517 17.534 19.000 0.086 0.000 0.820 70 A HN 0.685 nan 8.150 nan 0.000 0.451 71 D N -0.804 119.567 120.400 -0.048 0.000 2.349 71 D HA -0.091 4.550 4.640 0.000 0.000 0.224 71 D C 1.273 177.544 176.300 -0.049 0.000 1.029 71 D CA 0.966 54.940 54.000 -0.045 0.000 0.879 71 D CB -0.374 40.416 40.800 -0.017 0.000 0.906 71 D HN 0.784 nan 8.370 nan 0.000 0.528 72 Q N -0.984 118.780 119.800 -0.060 0.000 2.113 72 Q HA 0.152 4.492 4.340 0.000 0.000 0.225 72 Q C 1.402 177.365 176.000 -0.061 0.000 0.786 72 Q CA -0.436 55.339 55.803 -0.047 0.000 0.989 72 Q CB -0.392 28.334 28.738 -0.019 0.000 1.174 72 Q HN 0.118 nan 8.270 nan 0.000 0.470 73 I N 2.808 123.305 120.570 -0.120 0.000 2.264 73 I HA -0.253 3.917 4.170 0.000 0.000 0.248 73 I C 1.226 177.293 176.117 -0.084 0.000 1.111 73 I CA 1.806 63.033 61.300 -0.122 0.000 1.382 73 I CB -0.111 37.715 38.000 -0.291 0.000 1.060 73 I HN 0.119 nan 8.210 nan 0.000 0.418 74 D N 0.306 120.649 120.400 -0.094 0.000 2.117 74 D HA -0.133 4.507 4.640 0.000 0.000 0.197 74 D C 2.320 178.597 176.300 -0.038 0.000 0.987 74 D CA 1.609 55.572 54.000 -0.062 0.000 0.829 74 D CB -0.184 40.580 40.800 -0.061 0.000 0.961 74 D HN 0.427 nan 8.370 nan 0.000 0.460 75 I N 0.426 120.977 120.570 -0.032 0.000 2.252 75 I HA -0.201 3.969 4.170 0.000 0.000 0.245 75 I C 2.331 178.444 176.117 -0.007 0.000 1.102 75 I CA 0.658 61.948 61.300 -0.017 0.000 1.385 75 I CB -0.077 37.915 38.000 -0.013 0.000 1.064 75 I HN -0.055 nan 8.210 nan 0.000 0.414 76 I N 0.243 120.810 120.570 -0.005 0.000 2.226 76 I HA -0.275 3.895 4.170 0.000 0.000 0.245 76 I C 2.529 178.657 176.117 0.018 0.000 1.100 76 I CA 1.491 62.798 61.300 0.011 0.000 1.374 76 I CB -0.507 37.502 38.000 0.015 0.000 1.057 76 I HN 0.218 nan 8.210 nan 0.000 0.413 77 T N 0.436 114.995 114.554 0.008 0.000 2.720 77 T HA -0.151 4.199 4.350 0.000 0.000 0.268 77 T C 1.926 176.627 174.700 0.003 0.000 1.037 77 T CA 1.529 63.635 62.100 0.010 0.000 1.144 77 T CB -0.778 68.085 68.868 -0.008 0.000 0.864 77 T HN 0.599 nan 8.240 nan 0.000 0.444 78 G N 1.208 110.004 108.800 -0.007 0.000 2.491 78 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 78 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 78 G C 1.836 176.745 174.900 0.014 0.000 1.180 78 G CA 1.051 46.147 45.100 -0.006 0.000 0.774 78 G HN 0.594 nan 8.290 nan 0.000 0.562 79 A N -0.021 122.812 122.820 0.022 0.000 1.902 79 A HA 0.174 4.494 4.320 0.000 0.000 0.217 79 A C 2.449 180.070 177.584 0.062 0.000 1.181 79 A CA 1.270 53.329 52.037 0.035 0.000 0.623 79 A CB -0.286 18.733 19.000 0.033 0.000 0.818 79 A HN 0.363 nan 8.150 nan 0.000 0.443 80 L N -1.519 119.748 121.223 0.073 0.000 2.116 80 L HA 0.010 4.350 4.340 0.000 0.000 0.200 80 L C 3.016 179.984 176.870 0.163 0.000 1.084 80 L CA 1.038 55.950 54.840 0.120 0.000 0.766 80 L CB -0.593 41.517 42.059 0.086 0.000 0.930 80 L HN 0.397 nan 8.230 nan 0.000 0.453 81 A N -0.341 122.538 122.820 0.099 0.000 2.066 81 A HA 0.033 4.353 4.320 0.000 0.000 0.218 81 A C 2.061 179.684 177.584 0.066 0.000 1.157 81 A CA 1.415 53.505 52.037 0.089 0.000 0.670 81 A CB -0.676 18.334 19.000 0.017 0.000 0.804 81 A HN 0.476 nan 8.150 nan 0.000 0.453 82 G N -1.291 107.535 108.800 0.043 0.000 2.695 82 G HA2 0.096 4.056 3.960 0.000 0.000 0.219 82 G HA3 0.096 4.056 3.960 0.000 0.000 0.219 82 G C 1.481 176.403 174.900 0.038 0.000 1.295 82 G CA 1.169 46.283 45.100 0.024 0.000 0.882 82 G HN 0.311 nan 8.290 nan 0.000 0.570 83 T N 2.023 116.598 114.554 0.036 0.000 2.674 83 T HA -0.012 4.338 4.350 0.000 0.000 0.265 83 T C 2.764 177.483 174.700 0.031 0.000 1.039 83 T CA 1.844 63.962 62.100 0.029 0.000 1.150 83 T CB -0.480 68.404 68.868 0.027 0.000 0.864 83 T HN 0.345 nan 8.240 nan 0.000 0.427 84 A N 1.944 124.795 122.820 0.051 0.000 1.873 84 A HA -0.143 4.178 4.320 0.000 0.000 0.215 84 A C 2.278 179.777 177.584 -0.142 0.000 1.186 84 A CA 1.652 53.687 52.037 -0.003 0.000 0.616 84 A CB -0.886 18.175 19.000 0.102 0.000 0.823 84 A HN 0.548 nan 8.150 nan 0.000 0.442 85 N N -0.541 118.160 118.700 0.001 0.000 2.043 85 N HA -0.199 4.541 4.740 0.000 0.000 0.193 85 N C 1.535 177.049 175.510 0.006 0.000 1.037 85 N CA 1.748 54.810 53.050 0.021 0.000 0.851 85 N CB -0.090 38.543 38.487 0.243 0.000 1.027 85 N HN 0.207 nan 8.380 nan 0.000 0.422 86 K N 0.311 120.726 120.400 0.025 0.000 2.217 86 K HA 0.052 4.372 4.320 0.000 0.000 0.202 86 K C 1.989 178.599 176.600 0.016 0.000 1.051 86 K CA 0.773 57.072 56.287 0.019 0.000 0.952 86 K CB -0.656 31.849 32.500 0.009 0.000 0.736 86 K HN 0.176 nan 8.250 nan 0.000 0.453 87 T N 1.225 115.793 114.554 0.023 0.000 2.708 87 T HA -0.087 4.263 4.350 0.000 0.000 0.266 87 T C 1.703 176.501 174.700 0.164 0.000 1.037 87 T CA 1.144 63.290 62.100 0.076 0.000 1.146 87 T CB -0.222 68.699 68.868 0.089 0.000 0.865 87 T HN 0.079 nan 8.240 nan 0.000 0.435 88 L N 0.440 121.717 121.223 0.089 0.000 2.046 88 L HA -0.043 4.298 4.340 0.000 0.000 0.208 88 L C 2.434 179.389 176.870 0.141 0.000 1.077 88 L CA 1.103 56.032 54.840 0.148 0.000 0.747 88 L CB -0.572 41.526 42.059 0.066 0.000 0.896 88 L HN 0.264 nan 8.230 nan 0.000 0.432 89 L N -0.676 120.600 121.223 0.089 0.000 2.201 89 L HA -0.164 4.176 4.340 0.000 0.000 0.212 89 L C 2.806 179.685 176.870 0.015 0.000 1.105 89 L CA 0.899 55.784 54.840 0.074 0.000 0.775 89 L CB -0.738 41.356 42.059 0.057 0.000 0.913 89 L HN 0.243 nan 8.230 nan 0.000 0.440 90 A N -0.496 122.307 122.820 -0.029 0.000 1.897 90 A HA -0.191 4.129 4.320 0.000 0.000 0.215 90 A C 1.899 179.345 177.584 -0.230 0.000 1.181 90 A CA 1.043 53.002 52.037 -0.130 0.000 0.620 90 A CB -0.828 18.066 19.000 -0.177 0.000 0.821 90 A HN 0.458 nan 8.150 nan 0.000 0.443 91 W N -0.066 121.031 121.300 -0.338 0.000 2.338 91 W HA -0.105 4.555 4.660 0.000 0.000 0.304 91 W C 2.773 178.924 176.519 -0.614 0.000 1.212 91 W CA 1.714 58.687 57.345 -0.619 0.000 1.264 91 W CB -0.209 28.519 29.460 -1.219 0.000 1.142 91 W HN 0.394 nan 8.180 nan 0.000 0.512 92 A N 0.187 122.870 122.820 -0.228 0.000 1.877 92 A HA -0.251 4.069 4.320 0.000 0.000 0.216 92 A C 1.899 179.555 177.584 0.121 0.000 1.186 92 A CA 2.189 54.304 52.037 0.129 0.000 0.620 92 A CB -0.796 18.372 19.000 0.280 0.000 0.822 92 A HN 0.153 nan 8.150 nan 0.000 0.443 93 K N 0.469 120.889 120.400 0.033 0.000 2.057 93 K HA -0.151 4.169 4.320 0.000 0.000 0.207 93 K C 1.976 178.560 176.600 -0.027 0.000 1.049 93 K CA 2.132 58.425 56.287 0.010 0.000 0.931 93 K CB -0.341 32.144 32.500 -0.026 0.000 0.714 93 K HN 0.468 nan 8.250 nan 0.000 0.440 94 K N -0.812 119.529 120.400 -0.099 0.000 2.103 94 K HA -0.166 4.154 4.320 0.000 0.000 0.207 94 K C 1.004 177.492 176.600 -0.186 0.000 1.048 94 K CA 1.721 57.892 56.287 -0.193 0.000 0.930 94 K CB -0.184 32.108 32.500 -0.348 0.000 0.716 94 K HN 0.347 nan 8.250 nan 0.000 0.444 95 H N -0.377 118.705 119.070 0.020 0.000 2.524 95 H HA 0.147 4.703 4.556 0.000 0.000 0.280 95 H C -0.255 175.136 175.328 0.105 0.000 1.018 95 H CA 0.167 56.278 56.048 0.105 0.000 1.165 95 H CB 0.648 30.546 29.762 0.226 0.000 1.411 95 H HN 0.196 nan 8.280 nan 0.000 0.569 96 Q N -0.748 119.134 119.800 0.137 0.000 2.489 96 Q HA -0.150 4.191 4.340 0.000 0.000 0.259 96 Q C -0.861 175.218 176.000 0.132 0.000 0.934 96 Q CA 0.487 56.353 55.803 0.106 0.000 1.131 96 Q CB -1.955 26.834 28.738 0.084 0.000 1.472 96 Q HN 0.551 nan 8.270 nan 0.000 0.560 97 I N 0.389 121.065 120.570 0.177 0.000 2.331 97 I HA 0.466 4.636 4.170 0.000 0.000 0.292 97 I C 0.644 176.859 176.117 0.164 0.000 0.998 97 I CA -0.496 60.912 61.300 0.181 0.000 1.267 97 I CB 1.515 39.667 38.000 0.253 0.000 1.386 97 I HN 0.192 nan 8.210 nan 0.000 0.476 98 A N 6.333 129.240 122.820 0.145 0.000 2.666 98 A HA 0.635 4.955 4.320 0.000 0.000 0.301 98 A C 0.299 178.038 177.584 0.259 0.000 1.470 98 A CA -0.222 51.930 52.037 0.193 0.000 1.159 98 A CB -0.392 18.695 19.000 0.146 0.000 1.116 98 A HN 0.775 nan 8.150 nan 0.000 0.548 99 A N 2.166 125.120 122.820 0.223 0.000 2.294 99 A HA 0.759 5.079 4.320 0.000 0.000 0.330 99 A C -0.471 177.200 177.584 0.145 0.000 1.133 99 A CA -0.484 51.672 52.037 0.199 0.000 0.836 99 A CB 1.236 20.349 19.000 0.188 0.000 1.190 99 A HN 0.961 nan 8.150 nan 0.000 0.492 100 V N 0.855 120.827 119.914 0.097 0.000 2.525 100 V HA 0.576 4.696 4.120 0.000 0.000 0.299 100 V C 0.671 176.793 176.094 0.047 0.000 1.034 100 V CA -0.299 62.005 62.300 0.007 0.000 0.863 100 V CB 1.686 33.436 31.823 -0.121 0.000 0.999 100 V HN 1.228 nan 8.190 nan 0.000 0.423 101 G N 4.934 113.763 108.800 0.048 0.000 2.370 101 G HA2 0.645 4.605 3.960 0.000 0.000 0.272 101 G HA3 0.645 4.605 3.960 0.000 0.000 0.272 101 G C -0.822 174.128 174.900 0.084 0.000 1.208 101 G CA -0.153 44.997 45.100 0.083 0.000 0.856 101 G HN 0.558 nan 8.290 nan 0.000 0.500 102 L N 0.948 122.245 121.223 0.122 0.000 2.327 102 L HA 0.677 5.017 4.340 0.000 0.000 0.258 102 L C -0.270 176.744 176.870 0.241 0.000 1.024 102 L CA -1.181 53.755 54.840 0.160 0.000 0.825 102 L CB 2.381 44.508 42.059 0.113 0.000 1.386 102 L HN 0.720 nan 8.230 nan 0.000 0.417 103 F N -1.168 118.784 119.950 0.003 0.000 2.631 103 F HA 0.547 5.074 4.527 0.000 0.000 0.350 103 F C 0.607 176.397 175.800 -0.017 0.000 1.080 103 F CA -1.134 56.857 58.000 -0.014 0.000 1.026 103 F CB 1.025 40.019 39.000 -0.009 0.000 1.347 103 F HN 0.242 nan 8.300 nan 0.000 0.501 104 L N 1.278 122.236 121.223 -0.441 0.000 2.191 104 L HA -0.014 4.326 4.340 0.000 0.000 0.212 104 L C 2.383 178.882 176.870 -0.619 0.000 1.103 104 L CA 1.373 55.954 54.840 -0.432 0.000 0.769 104 L CB -0.950 40.923 42.059 -0.309 0.000 0.908 104 L HN 1.020 nan 8.230 nan 0.000 0.438 105 G N -1.218 106.769 108.800 -1.355 0.000 2.511 105 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 105 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 105 G C 0.395 175.099 174.900 -0.327 0.000 1.133 105 G CA -0.095 44.478 45.100 -0.879 0.000 0.792 105 G HN 0.229 nan 8.290 nan 0.000 0.539 106 D N 0.842 121.143 120.400 -0.166 0.000 2.434 106 D HA 0.312 4.952 4.640 0.000 0.000 0.252 106 D C 1.448 177.742 176.300 -0.010 0.000 1.185 106 D CA 1.088 55.128 54.000 0.067 0.000 0.886 106 D CB 0.843 41.735 40.800 0.154 0.000 1.148 106 D HN 0.238 nan 8.370 nan 0.000 0.483 107 G N 3.479 112.283 108.800 0.007 0.000 2.233 107 G HA2 -0.348 3.612 3.960 0.000 0.000 0.270 107 G HA3 -0.348 3.612 3.960 0.000 0.000 0.270 107 G C 0.254 175.135 174.900 -0.032 0.000 1.011 107 G CA 0.306 45.401 45.100 -0.007 0.000 0.762 107 G HN 0.713 nan 8.290 nan 0.000 0.511 108 D N -1.237 119.128 120.400 -0.059 0.000 2.701 108 D HA -0.198 4.442 4.640 0.000 0.000 0.235 108 D C 1.529 177.782 176.300 -0.080 0.000 1.155 108 D CA 1.285 55.237 54.000 -0.080 0.000 0.649 108 D CB -1.398 39.372 40.800 -0.049 0.000 1.050 108 D HN 0.550 nan 8.370 nan 0.000 0.425 109 S N -1.143 114.502 115.700 -0.092 0.000 2.370 109 S HA -0.080 4.390 4.470 0.000 0.000 0.226 109 S C 1.143 175.696 174.600 -0.078 0.000 1.033 109 S CA 0.732 58.888 58.200 -0.072 0.000 1.011 109 S CB 0.578 63.737 63.200 -0.069 0.000 0.852 109 S HN 0.283 nan 8.310 nan 0.000 0.457 110 V N 1.991 121.839 119.914 -0.111 0.000 2.483 110 V HA 0.311 4.431 4.120 0.000 0.000 0.297 110 V C -0.469 175.558 176.094 -0.111 0.000 1.027 110 V CA -0.907 61.335 62.300 -0.098 0.000 0.855 110 V CB 1.912 33.677 31.823 -0.096 0.000 0.995 110 V HN 0.129 nan 8.190 nan 0.000 0.424 111 K N 3.003 123.355 120.400 -0.080 0.000 2.218 111 K HA 0.699 5.019 4.320 0.000 0.000 0.276 111 K C -0.958 175.603 176.600 -0.066 0.000 1.022 111 K CA -0.349 55.895 56.287 -0.072 0.000 0.946 111 K CB 1.729 34.199 32.500 -0.050 0.000 1.000 111 K HN 0.443 nan 8.250 nan 0.000 0.468 112 V N 2.140 122.016 119.914 -0.063 0.000 2.638 112 V HA 0.332 4.452 4.120 0.000 0.000 0.306 112 V C -0.178 175.894 176.094 -0.037 0.000 1.052 112 V CA -0.865 61.405 62.300 -0.050 0.000 0.885 112 V CB 1.941 33.730 31.823 -0.057 0.000 0.999 112 V HN 1.004 nan 8.190 nan 0.000 0.424 113 T N 0.776 115.311 114.554 -0.032 0.000 2.942 113 T HA 0.560 4.910 4.350 0.000 0.000 0.289 113 T C -0.452 174.227 174.700 -0.034 0.000 1.044 113 T CA -0.737 61.344 62.100 -0.031 0.000 1.023 113 T CB 1.863 70.714 68.868 -0.028 0.000 1.123 113 T HN 0.657 nan 8.240 nan 0.000 0.512 114 Q N 1.024 120.798 119.800 -0.044 0.000 2.286 114 Q HA 0.166 4.506 4.340 0.000 0.000 0.267 114 Q C 0.598 176.574 176.000 -0.041 0.000 1.028 114 Q CA -0.685 55.084 55.803 -0.057 0.000 0.901 114 Q CB 0.804 29.490 28.738 -0.086 0.000 1.183 114 Q HN 0.703 nan 8.270 nan 0.000 0.392 115 L N 4.133 125.336 121.223 -0.032 0.000 1.994 115 L HA 0.024 4.364 4.340 0.000 0.000 0.208 115 L C 0.016 176.872 176.870 -0.022 0.000 1.071 115 L CA 2.052 56.879 54.840 -0.022 0.000 0.745 115 L CB 0.056 42.107 42.059 -0.014 0.000 0.892 115 L HN 0.801 nan 8.230 nan 0.000 0.431 116 D N -1.918 118.467 120.400 -0.025 0.000 2.966 116 D HA 0.086 4.726 4.640 0.000 0.000 0.222 116 D C 0.392 176.676 176.300 -0.026 0.000 1.292 116 D CA -0.244 53.744 54.000 -0.021 0.000 0.907 116 D CB 1.450 42.243 40.800 -0.012 0.000 1.621 116 D HN 0.196 nan 8.370 nan 0.000 0.557 117 E N 1.810 121.994 120.200 -0.027 0.000 2.114 117 E HA -0.259 4.091 4.350 0.000 0.000 0.199 117 E C 1.502 178.092 176.600 -0.017 0.000 1.008 117 E CA 1.823 58.205 56.400 -0.029 0.000 0.810 117 E CB 0.281 29.968 29.700 -0.022 0.000 0.739 117 E HN 0.656 nan 8.360 nan 0.000 0.456 118 E N 0.148 120.343 120.200 -0.009 0.000 2.204 118 E HA -0.187 4.163 4.350 0.000 0.000 0.194 118 E C 1.844 178.447 176.600 0.006 0.000 0.989 118 E CA 0.886 57.286 56.400 0.000 0.000 0.824 118 E CB -0.168 29.532 29.700 0.001 0.000 0.756 118 E HN 0.341 nan 8.360 nan 0.000 0.477 119 L N 0.304 121.529 121.223 0.004 0.000 2.558 119 L HA 0.229 4.569 4.340 0.000 0.000 0.225 119 L C 1.495 178.382 176.870 0.027 0.000 1.128 119 L CA 0.232 55.080 54.840 0.014 0.000 0.868 119 L CB -0.293 41.772 42.059 0.010 0.000 1.006 119 L HN 0.479 nan 8.230 nan 0.000 0.454 120 G N 0.345 109.153 108.800 0.013 0.000 2.523 120 G HA2 -0.324 3.636 3.960 0.000 0.000 0.271 120 G HA3 -0.324 3.636 3.960 0.000 0.000 0.271 120 G C 0.227 175.114 174.900 -0.022 0.000 1.146 120 G CA -0.023 45.096 45.100 0.032 0.000 0.961 120 G HN 0.407 nan 8.290 nan 0.000 0.549 121 H N 0.818 119.895 119.070 0.011 0.000 2.794 121 H HA 0.401 4.957 4.556 0.000 0.000 0.256 121 H C 0.040 175.377 175.328 0.014 0.000 1.637 121 H CA 0.416 56.472 56.048 0.014 0.000 1.222 121 H CB -0.300 29.473 29.762 0.018 0.000 1.545 121 H HN 0.243 nan 8.280 nan 0.000 0.518 122 V N 0.904 120.851 119.914 0.055 0.000 2.398 122 V HA 0.387 4.507 4.120 0.000 0.000 0.286 122 V C 0.863 176.962 176.094 0.008 0.000 1.026 122 V CA -0.813 61.509 62.300 0.036 0.000 0.868 122 V CB 1.730 33.568 31.823 0.025 0.000 0.982 122 V HN 0.539 nan 8.190 nan 0.000 0.443 123 G N 3.326 112.132 108.800 0.011 0.000 2.410 123 G HA2 0.619 4.579 3.960 0.000 0.000 0.330 123 G HA3 0.619 4.579 3.960 0.000 0.000 0.330 123 G C -1.352 173.541 174.900 -0.012 0.000 1.142 123 G CA -0.597 44.500 45.100 -0.005 0.000 0.902 123 G HN 0.570 nan 8.290 nan 0.000 0.491 124 L N 1.789 123.001 121.223 -0.019 0.000 2.287 124 L HA 0.741 5.081 4.340 0.000 0.000 0.287 124 L C 0.618 177.472 176.870 -0.027 0.000 1.022 124 L CA -0.598 54.230 54.840 -0.020 0.000 0.814 124 L CB 1.015 43.062 42.059 -0.019 0.000 1.217 124 L HN 0.672 nan 8.230 nan 0.000 0.420 125 A N 5.557 128.361 122.820 -0.028 0.000 2.388 125 A HA 0.618 4.938 4.320 0.000 0.000 0.257 125 A C -0.471 177.093 177.584 -0.033 0.000 1.095 125 A CA -0.224 51.791 52.037 -0.036 0.000 0.791 125 A CB 0.349 19.327 19.000 -0.037 0.000 1.029 125 A HN 0.802 nan 8.150 nan 0.000 0.489 126 Q N 1.140 120.918 119.800 -0.037 0.000 2.456 126 Q HA 0.632 4.972 4.340 0.000 0.000 0.284 126 Q C -3.073 172.905 176.000 -0.036 0.000 1.061 126 Q CA -2.243 53.540 55.803 -0.032 0.000 0.799 126 Q CB 1.488 30.209 28.738 -0.028 0.000 1.445 126 Q HN 0.351 nan 8.270 nan 0.000 0.411 127 P HA 0.117 nan 4.420 nan 0.000 0.266 127 P C -0.492 176.788 177.300 -0.033 0.000 1.195 127 P CA 0.469 63.551 63.100 -0.030 0.000 0.768 127 P CB 0.817 32.504 31.700 -0.022 0.000 0.838 128 G N 0.753 109.531 108.800 -0.037 0.000 3.286 128 G HA2 0.423 4.383 3.960 0.000 0.000 0.166 128 G HA3 0.423 4.383 3.960 0.000 0.000 0.166 128 G C -0.778 174.104 174.900 -0.029 0.000 1.155 128 G CA -0.243 44.834 45.100 -0.038 0.000 0.871 128 G HN 0.489 nan 8.290 nan 0.000 0.637 129 S N 0.904 116.587 115.700 -0.029 0.000 2.462 129 S HA 0.539 5.009 4.470 0.000 0.000 0.294 129 S C -1.637 172.953 174.600 -0.017 0.000 1.144 129 S CA -1.496 56.692 58.200 -0.020 0.000 1.088 129 S CB 1.988 65.178 63.200 -0.017 0.000 1.009 129 S HN 0.273 nan 8.310 nan 0.000 0.484 130 P HA 0.114 nan 4.420 nan 0.000 0.249 130 P C 0.928 178.230 177.300 0.003 0.000 1.229 130 P CA 0.088 63.186 63.100 -0.004 0.000 0.788 130 P CB 0.198 31.897 31.700 -0.002 0.000 1.072 131 K N 0.388 120.789 120.400 0.003 0.000 2.009 131 K HA -0.168 4.152 4.320 0.000 0.000 0.210 131 K C 1.990 178.599 176.600 0.014 0.000 1.049 131 K CA 1.275 57.567 56.287 0.009 0.000 0.929 131 K CB -0.644 31.860 32.500 0.007 0.000 0.714 131 K HN -0.018 nan 8.250 nan 0.000 0.440 132 L N 1.429 122.659 121.223 0.011 0.000 1.994 132 L HA -0.120 4.221 4.340 0.000 0.000 0.208 132 L C 2.033 178.918 176.870 0.025 0.000 1.071 132 L CA 1.629 56.479 54.840 0.016 0.000 0.745 132 L CB -0.348 41.718 42.059 0.012 0.000 0.892 132 L HN 0.278 nan 8.230 nan 0.000 0.431 133 I N -0.209 120.373 120.570 0.020 0.000 2.315 133 I HA -0.263 3.907 4.170 0.000 0.000 0.248 133 I C 2.067 178.208 176.117 0.040 0.000 1.117 133 I CA 0.908 62.226 61.300 0.030 0.000 1.404 133 I CB -0.521 37.490 38.000 0.019 0.000 1.071 133 I HN 0.378 nan 8.210 nan 0.000 0.419 134 N N 0.765 119.484 118.700 0.031 0.000 2.094 134 N HA -0.182 4.558 4.740 0.000 0.000 0.191 134 N C 2.062 177.600 175.510 0.047 0.000 1.023 134 N CA 1.982 55.053 53.050 0.034 0.000 0.857 134 N CB -0.424 38.078 38.487 0.024 0.000 1.013 134 N HN 0.419 nan 8.380 nan 0.000 0.426 135 S N 0.301 116.031 115.700 0.050 0.000 2.406 135 S HA 0.043 4.513 4.470 0.000 0.000 0.228 135 S C 2.152 176.816 174.600 0.107 0.000 1.020 135 S CA 0.392 58.631 58.200 0.064 0.000 0.965 135 S CB -0.541 62.691 63.200 0.053 0.000 0.798 135 S HN 0.211 nan 8.310 nan 0.000 0.488 136 L N 0.776 122.071 121.223 0.119 0.000 2.027 136 L HA -0.003 4.337 4.340 0.000 0.000 0.206 136 L C 2.671 179.678 176.870 0.229 0.000 1.074 136 L CA 1.138 56.109 54.840 0.219 0.000 0.745 136 L CB -0.687 41.457 42.059 0.140 0.000 0.898 136 L HN 0.292 nan 8.230 nan 0.000 0.433 137 L N -0.290 121.011 121.223 0.129 0.000 2.046 137 L HA -0.243 4.097 4.340 0.000 0.000 0.208 137 L C 2.627 179.532 176.870 0.058 0.000 1.077 137 L CA 1.403 56.295 54.840 0.087 0.000 0.747 137 L CB -0.531 41.564 42.059 0.059 0.000 0.896 137 L HN 0.348 nan 8.230 nan 0.000 0.432 138 E N 0.344 120.578 120.200 0.056 0.000 2.130 138 E HA -0.239 4.111 4.350 0.000 0.000 0.196 138 E C 1.311 177.921 176.600 0.018 0.000 0.998 138 E CA 1.198 57.619 56.400 0.036 0.000 0.806 138 E CB 0.124 29.848 29.700 0.040 0.000 0.738 138 E HN 0.440 nan 8.360 nan 0.000 0.459 139 N N -0.704 118.018 118.700 0.036 0.000 2.314 139 N HA 0.047 4.787 4.740 0.000 0.000 0.200 139 N C 0.475 175.833 175.510 -0.255 0.000 1.135 139 N CA 0.868 53.895 53.050 -0.039 0.000 0.835 139 N CB 1.154 39.700 38.487 0.099 0.000 0.989 139 N HN 0.318 nan 8.380 nan 0.000 0.478 140 G N 0.358 109.060 108.800 -0.163 0.000 2.136 140 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 140 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 140 G C -0.364 174.384 174.900 -0.254 0.000 0.989 140 G CA -0.126 44.854 45.100 -0.200 0.000 0.682 140 G HN 0.370 nan 8.290 nan 0.000 0.522 141 Y N -1.126 119.196 120.300 0.037 0.000 2.335 141 Y HA 0.605 5.155 4.550 0.000 0.000 0.323 141 Y C 0.895 176.821 175.900 0.043 0.000 1.224 141 Y CA -0.889 57.237 58.100 0.043 0.000 1.241 141 Y CB 1.319 39.804 38.460 0.041 0.000 1.235 141 Y HN 0.131 nan 8.280 nan 0.000 0.492 142 L N 5.774 127.131 121.223 0.223 0.000 2.272 142 L HA 0.432 4.772 4.340 0.000 0.000 0.284 142 L C -2.602 174.348 176.870 0.134 0.000 1.045 142 L CA -2.029 52.895 54.840 0.139 0.000 0.842 142 L CB 0.807 42.936 42.059 0.117 0.000 1.224 142 L HN 0.372 nan 8.230 nan 0.000 0.430 143 P HA 0.108 nan 4.420 nan 0.000 0.276 143 P C -1.076 176.275 177.300 0.084 0.000 1.230 143 P CA -0.116 63.036 63.100 0.086 0.000 0.776 143 P CB 1.303 33.042 31.700 0.066 0.000 0.888 144 V N 4.946 124.925 119.914 0.109 0.000 2.349 144 V HA 0.238 4.358 4.120 0.000 0.000 0.284 144 V C -0.094 176.108 176.094 0.180 0.000 1.014 144 V CA -0.570 61.821 62.300 0.152 0.000 0.826 144 V CB 1.793 33.719 31.823 0.172 0.000 1.009 144 V HN 0.219 nan 8.190 nan 0.000 0.431 145 V N 4.391 124.394 119.914 0.149 0.000 2.384 145 V HA 0.502 4.622 4.120 0.000 0.000 0.287 145 V C 0.527 176.567 176.094 -0.090 0.000 1.020 145 V CA -0.436 61.904 62.300 0.066 0.000 0.850 145 V CB 1.889 33.723 31.823 0.017 0.000 0.987 145 V HN 0.941 nan 8.190 nan 0.000 0.436 146 S N 2.982 118.604 115.700 -0.129 0.000 2.632 146 S HA 0.275 4.745 4.470 0.000 0.000 0.267 146 S C 0.896 175.371 174.600 -0.209 0.000 1.276 146 S CA 0.070 57.997 58.200 -0.454 0.000 0.998 146 S CB 1.408 64.530 63.200 -0.131 0.000 0.953 146 S HN 1.007 nan 8.310 nan 0.000 0.547 147 S N 0.433 116.006 115.700 -0.212 0.000 2.679 147 S HA 0.283 4.753 4.470 0.000 0.000 0.233 147 S C 0.326 174.918 174.600 -0.013 0.000 0.951 147 S CA -0.656 57.487 58.200 -0.095 0.000 0.973 147 S CB -0.636 62.512 63.200 -0.087 0.000 0.778 147 S HN 0.611 nan 8.310 nan 0.000 0.477 148 I N 2.588 123.194 120.570 0.060 0.000 2.428 148 I HA 0.576 4.746 4.170 0.000 0.000 0.289 148 I C 1.027 177.237 176.117 0.155 0.000 1.019 148 I CA -0.049 61.345 61.300 0.155 0.000 1.351 148 I CB 0.571 38.717 38.000 0.244 0.000 1.412 148 I HN 0.365 nan 8.210 nan 0.000 0.513 149 G N 4.453 113.296 108.800 0.071 0.000 3.105 149 G HA2 0.674 4.634 3.960 0.000 0.000 0.277 149 G HA3 0.674 4.634 3.960 0.000 0.000 0.277 149 G C -1.495 173.425 174.900 0.034 0.000 1.375 149 G CA -0.506 44.516 45.100 -0.130 0.000 0.962 149 G HN 0.446 nan 8.290 nan 0.000 0.541 150 V N -0.134 119.747 119.914 -0.055 0.000 2.932 150 V HA 0.665 4.786 4.120 0.000 0.000 0.307 150 V C 0.300 176.396 176.094 0.003 0.000 1.147 150 V CA 0.038 62.374 62.300 0.061 0.000 0.951 150 V CB 1.906 33.832 31.823 0.171 0.000 1.031 150 V HN 1.370 nan 8.190 nan 0.000 0.426 151 T N 1.428 115.996 114.554 0.023 0.000 2.788 151 T HA 0.238 4.589 4.350 0.000 0.000 0.287 151 T C 0.653 175.356 174.700 0.005 0.000 1.007 151 T CA 0.104 62.204 62.100 0.001 0.000 1.005 151 T CB 0.684 69.550 68.868 -0.003 0.000 1.012 151 T HN 0.669 nan 8.240 nan 0.000 0.530 152 D N 0.353 120.751 120.400 -0.004 0.000 2.309 152 D HA -0.020 4.620 4.640 0.000 0.000 0.212 152 D C 1.606 177.912 176.300 0.010 0.000 0.968 152 D CA 0.955 54.956 54.000 0.000 0.000 0.882 152 D CB -0.095 40.701 40.800 -0.006 0.000 0.918 152 D HN 0.693 nan 8.370 nan 0.000 0.503 153 E N -0.853 119.353 120.200 0.011 0.000 2.478 153 E HA 0.278 4.628 4.350 0.000 0.000 0.194 153 E C 1.302 177.920 176.600 0.030 0.000 1.045 153 E CA 0.459 56.868 56.400 0.016 0.000 0.868 153 E CB 0.358 30.064 29.700 0.009 0.000 0.885 153 E HN 0.193 nan 8.360 nan 0.000 0.505 154 G N 0.598 109.423 108.800 0.042 0.000 2.131 154 G HA2 -0.217 3.743 3.960 0.000 0.000 0.201 154 G HA3 -0.217 3.743 3.960 0.000 0.000 0.201 154 G C -0.268 174.682 174.900 0.082 0.000 1.000 154 G CA -0.451 44.686 45.100 0.062 0.000 0.680 154 G HN 0.056 nan 8.290 nan 0.000 0.514 155 Q N 0.150 120.002 119.800 0.086 0.000 2.314 155 Q HA 0.548 4.889 4.340 0.000 0.000 0.259 155 Q C 0.883 176.986 176.000 0.172 0.000 0.951 155 Q CA -0.435 55.452 55.803 0.140 0.000 0.909 155 Q CB 1.641 30.436 28.738 0.094 0.000 1.236 155 Q HN 0.500 nan 8.270 nan 0.000 0.444 156 L N 2.710 124.063 121.223 0.217 0.000 2.461 156 L HA 0.270 4.610 4.340 0.000 0.000 0.272 156 L C 0.258 177.286 176.870 0.264 0.000 1.197 156 L CA 0.383 55.349 54.840 0.209 0.000 0.836 156 L CB 0.290 42.429 42.059 0.134 0.000 1.105 156 L HN 0.357 nan 8.230 nan 0.000 0.477 157 M N 2.823 122.531 119.600 0.180 0.000 2.378 157 M HA 0.254 4.734 4.480 0.000 0.000 0.289 157 M C -1.013 175.349 176.300 0.103 0.000 1.136 157 M CA -0.806 54.577 55.300 0.138 0.000 0.917 157 M CB 1.831 34.472 32.600 0.069 0.000 1.669 157 M HN 0.400 nan 8.290 nan 0.000 0.461 158 N N 2.096 120.850 118.700 0.091 0.000 2.422 158 N HA 0.534 5.274 4.740 0.000 0.000 0.264 158 N C -1.641 173.891 175.510 0.037 0.000 1.063 158 N CA -0.093 52.995 53.050 0.062 0.000 0.959 158 N CB 0.883 39.406 38.487 0.060 0.000 1.087 158 N HN 0.437 nan 8.380 nan 0.000 0.483 159 V N 3.639 123.565 119.914 0.019 0.000 2.555 159 V HA 0.318 4.438 4.120 0.000 0.000 0.302 159 V C 0.478 176.570 176.094 -0.003 0.000 1.038 159 V CA -1.272 61.029 62.300 0.002 0.000 0.887 159 V CB 1.576 33.389 31.823 -0.016 0.000 0.991 159 V HN 0.733 nan 8.190 nan 0.000 0.434 160 N N 2.735 121.433 118.700 -0.002 0.000 2.359 160 N HA -0.020 4.720 4.740 0.000 0.000 0.261 160 N C 1.089 176.593 175.510 -0.011 0.000 1.267 160 N CA 0.691 53.740 53.050 -0.002 0.000 0.864 160 N CB 1.689 40.175 38.487 -0.001 0.000 1.063 160 N HN 0.861 nan 8.380 nan 0.000 0.474 161 A N 4.375 127.190 122.820 -0.009 0.000 1.930 161 A HA -0.141 4.179 4.320 0.000 0.000 0.217 161 A C 1.640 179.216 177.584 -0.014 0.000 1.175 161 A CA 1.232 53.258 52.037 -0.019 0.000 0.627 161 A CB -0.131 18.863 19.000 -0.010 0.000 0.815 161 A HN 0.775 nan 8.150 nan 0.000 0.443 162 D N -0.165 120.232 120.400 -0.005 0.000 2.104 162 D HA -0.171 4.469 4.640 0.000 0.000 0.194 162 D C 2.167 178.460 176.300 -0.011 0.000 0.994 162 D CA 1.636 55.634 54.000 -0.004 0.000 0.830 162 D CB -0.414 40.386 40.800 0.000 0.000 0.959 162 D HN 0.627 nan 8.370 nan 0.000 0.452 163 Q N 0.253 120.046 119.800 -0.012 0.000 2.119 163 Q HA -0.010 4.330 4.340 0.000 0.000 0.201 163 Q C 2.226 178.212 176.000 -0.023 0.000 0.972 163 Q CA 1.173 56.966 55.803 -0.016 0.000 0.847 163 Q CB -0.070 28.659 28.738 -0.014 0.000 0.903 163 Q HN 0.206 nan 8.270 nan 0.000 0.433 164 A N 1.241 124.043 122.820 -0.028 0.000 1.908 164 A HA -0.162 4.158 4.320 0.000 0.000 0.218 164 A C 2.300 179.861 177.584 -0.038 0.000 1.181 164 A CA 1.693 53.706 52.037 -0.040 0.000 0.627 164 A CB -0.825 18.145 19.000 -0.051 0.000 0.818 164 A HN 0.399 nan 8.150 nan 0.000 0.445 165 A N -1.186 121.615 122.820 -0.031 0.000 1.930 165 A HA -0.046 4.274 4.320 0.000 0.000 0.217 165 A C 2.282 179.852 177.584 -0.023 0.000 1.175 165 A CA 2.196 54.217 52.037 -0.027 0.000 0.627 165 A CB -1.146 17.842 19.000 -0.019 0.000 0.815 165 A HN 0.437 nan 8.150 nan 0.000 0.443 166 T N 0.316 114.858 114.554 -0.021 0.000 2.737 166 T HA -0.010 4.340 4.350 0.000 0.000 0.265 166 T C 2.254 176.942 174.700 -0.021 0.000 1.038 166 T CA 1.541 63.630 62.100 -0.018 0.000 1.144 166 T CB -0.448 68.411 68.868 -0.015 0.000 0.866 166 T HN 0.586 nan 8.240 nan 0.000 0.434 167 A N 1.149 123.954 122.820 -0.025 0.000 1.902 167 A HA -0.022 4.298 4.320 0.000 0.000 0.217 167 A C 2.233 179.800 177.584 -0.030 0.000 1.181 167 A CA 1.279 53.299 52.037 -0.028 0.000 0.623 167 A CB -0.765 18.213 19.000 -0.036 0.000 0.818 167 A HN 0.400 nan 8.150 nan 0.000 0.443 168 L N -0.520 120.684 121.223 -0.032 0.000 2.109 168 L HA 0.051 4.391 4.340 0.000 0.000 0.207 168 L C 2.668 179.524 176.870 -0.023 0.000 1.086 168 L CA 1.864 56.685 54.840 -0.031 0.000 0.760 168 L CB -0.725 41.314 42.059 -0.034 0.000 0.910 168 L HN 0.337 nan 8.230 nan 0.000 0.437 169 A N -0.347 122.460 122.820 -0.021 0.000 1.883 169 A HA -0.157 4.163 4.320 0.000 0.000 0.217 169 A C 2.468 180.044 177.584 -0.014 0.000 1.186 169 A CA 1.923 53.950 52.037 -0.017 0.000 0.624 169 A CB -1.203 17.787 19.000 -0.016 0.000 0.822 169 A HN 0.542 nan 8.150 nan 0.000 0.444 170 A N -1.014 121.797 122.820 -0.015 0.000 1.883 170 A HA -0.116 4.204 4.320 0.000 0.000 0.217 170 A C 2.316 179.893 177.584 -0.013 0.000 1.186 170 A CA 2.408 54.437 52.037 -0.013 0.000 0.624 170 A CB -1.403 17.588 19.000 -0.015 0.000 0.822 170 A HN 0.444 nan 8.150 nan 0.000 0.444 171 T N 0.312 114.856 114.554 -0.016 0.000 2.720 171 T HA -0.095 4.255 4.350 0.000 0.000 0.268 171 T C 1.585 176.279 174.700 -0.011 0.000 1.037 171 T CA 1.637 63.728 62.100 -0.016 0.000 1.144 171 T CB -0.313 68.542 68.868 -0.022 0.000 0.864 171 T HN 0.369 nan 8.240 nan 0.000 0.444 172 L N 0.056 121.273 121.223 -0.010 0.000 2.567 172 L HA 0.310 4.650 4.340 0.000 0.000 0.225 172 L C 1.706 178.575 176.870 -0.002 0.000 1.119 172 L CA 0.141 54.978 54.840 -0.005 0.000 0.871 172 L CB -0.294 41.762 42.059 -0.004 0.000 1.036 172 L HN 0.446 nan 8.230 nan 0.000 0.459 173 G N 1.005 109.803 108.800 -0.004 0.000 2.246 173 G HA2 -0.234 3.727 3.960 0.000 0.000 0.273 173 G HA3 -0.234 3.727 3.960 0.000 0.000 0.273 173 G C 0.232 175.131 174.900 -0.001 0.000 1.055 173 G CA 0.243 45.342 45.100 -0.002 0.000 0.851 173 G HN 0.496 nan 8.290 nan 0.000 0.500 174 A N -0.630 122.187 122.820 -0.005 0.000 2.282 174 A HA 0.731 5.051 4.320 0.000 0.000 0.319 174 A C 0.278 177.857 177.584 -0.008 0.000 1.121 174 A CA -0.453 51.580 52.037 -0.007 0.000 0.836 174 A CB 0.874 19.867 19.000 -0.012 0.000 1.146 174 A HN 0.253 nan 8.150 nan 0.000 0.494 175 D N -0.524 119.871 120.400 -0.009 0.000 2.348 175 D HA 0.485 5.125 4.640 0.000 0.000 0.249 175 D C -1.023 175.267 176.300 -0.016 0.000 1.110 175 D CA 0.160 54.155 54.000 -0.009 0.000 0.967 175 D CB 1.688 42.485 40.800 -0.004 0.000 1.139 175 D HN 0.269 nan 8.370 nan 0.000 0.466 176 L N 1.170 122.386 121.223 -0.012 0.000 2.436 176 L HA 0.492 4.833 4.340 0.000 0.000 0.268 176 L C -1.462 175.405 176.870 -0.005 0.000 0.974 176 L CA -0.409 54.423 54.840 -0.014 0.000 0.826 176 L CB 1.584 43.636 42.059 -0.012 0.000 1.291 176 L HN 0.295 nan 8.230 nan 0.000 0.406 177 I N 5.514 126.083 120.570 -0.003 0.000 2.465 177 I HA 0.392 4.562 4.170 0.000 0.000 0.291 177 I C -0.849 175.277 176.117 0.015 0.000 1.014 177 I CA -0.565 60.745 61.300 0.016 0.000 1.093 177 I CB 1.903 39.933 38.000 0.050 0.000 1.267 177 I HN 0.426 nan 8.210 nan 0.000 0.431 178 L N 7.070 128.303 121.223 0.017 0.000 2.272 178 L HA 0.446 4.786 4.340 0.000 0.000 0.284 178 L C -0.451 176.438 176.870 0.032 0.000 1.045 178 L CA -0.336 54.516 54.840 0.020 0.000 0.842 178 L CB 0.545 42.611 42.059 0.012 0.000 1.224 178 L HN 0.413 nan 8.230 nan 0.000 0.430 179 L N 3.532 124.787 121.223 0.052 0.000 2.276 179 L HA 0.426 4.766 4.340 0.000 0.000 0.286 179 L C 0.511 177.440 176.870 0.098 0.000 1.061 179 L CA 0.307 55.196 54.840 0.082 0.000 0.807 179 L CB 1.492 43.624 42.059 0.121 0.000 1.177 179 L HN 0.873 nan 8.230 nan 0.000 0.429 180 S N 0.915 116.662 115.700 0.080 0.000 3.813 180 S HA 0.178 4.648 4.470 0.000 0.000 0.309 180 S C 0.253 174.856 174.600 0.005 0.000 1.136 180 S CA -0.460 57.798 58.200 0.098 0.000 1.190 180 S CB 0.887 64.121 63.200 0.056 0.000 1.582 180 S HN 0.495 nan 8.310 nan 0.000 0.647 181 D N 0.363 120.747 120.400 -0.027 0.000 2.289 181 D HA 0.233 4.873 4.640 0.000 0.000 0.207 181 D C 0.169 176.341 176.300 -0.213 0.000 0.966 181 D CA 0.493 54.408 54.000 -0.142 0.000 0.868 181 D CB 0.074 40.848 40.800 -0.044 0.000 0.943 181 D HN 0.367 nan 8.370 nan 0.000 0.514 182 V N 1.088 120.921 119.914 -0.136 0.000 2.408 182 V HA 0.089 4.209 4.120 0.000 0.000 0.267 182 V C 1.437 177.449 176.094 -0.137 0.000 1.047 182 V CA -0.035 62.191 62.300 -0.122 0.000 0.937 182 V CB 1.253 33.034 31.823 -0.070 0.000 0.999 182 V HN 0.004 nan 8.190 nan 0.000 0.472 183 S N 3.497 119.103 115.700 -0.158 0.000 2.428 183 S HA 0.239 4.709 4.470 0.000 0.000 0.230 183 S C 0.752 175.313 174.600 -0.066 0.000 1.014 183 S CA 0.992 59.114 58.200 -0.131 0.000 0.957 183 S CB -0.062 63.056 63.200 -0.137 0.000 0.784 183 S HN 1.274 nan 8.310 nan 0.000 0.499 184 G N 0.174 108.940 108.800 -0.057 0.000 2.386 184 G HA2 0.347 4.307 3.960 0.000 0.000 0.302 184 G HA3 0.347 4.307 3.960 0.000 0.000 0.302 184 G C -1.493 173.387 174.900 -0.034 0.000 1.629 184 G CA -1.046 44.032 45.100 -0.038 0.000 0.917 184 G HN 0.151 nan 8.290 nan 0.000 0.676 185 I N 0.936 121.489 120.570 -0.028 0.000 2.634 185 I HA 0.447 4.617 4.170 0.000 0.000 0.284 185 I C 0.410 176.514 176.117 -0.022 0.000 1.124 185 I CA -0.285 61.000 61.300 -0.025 0.000 1.417 185 I CB 1.185 39.173 38.000 -0.021 0.000 1.396 185 I HN 0.524 nan 8.210 nan 0.000 0.571 186 L N 3.636 124.847 121.223 -0.020 0.000 2.334 186 L HA 0.716 5.056 4.340 0.000 0.000 0.273 186 L C -0.294 176.567 176.870 -0.016 0.000 1.013 186 L CA -1.093 53.737 54.840 -0.018 0.000 0.816 186 L CB 0.473 42.522 42.059 -0.017 0.000 1.278 186 L HN 0.577 nan 8.230 nan 0.000 0.431 187 D N 1.024 121.416 120.400 -0.014 0.000 2.380 187 D HA 0.179 4.819 4.640 0.000 0.000 0.254 187 D C 1.298 177.591 176.300 -0.012 0.000 1.288 187 D CA 0.073 54.066 54.000 -0.012 0.000 1.008 187 D CB 0.058 40.851 40.800 -0.012 0.000 1.099 187 D HN 0.799 nan 8.370 nan 0.000 0.537 188 G N -1.461 107.333 108.800 -0.010 0.000 2.708 188 G HA2 -0.180 3.780 3.960 0.000 0.000 0.210 188 G HA3 -0.180 3.780 3.960 0.000 0.000 0.210 188 G C 0.969 175.864 174.900 -0.009 0.000 1.141 188 G CA 0.075 45.169 45.100 -0.009 0.000 0.788 188 G HN 0.393 nan 8.290 nan 0.000 0.531 189 K N -0.254 120.140 120.400 -0.010 0.000 2.438 189 K HA 0.236 4.556 4.320 0.000 0.000 0.205 189 K C 1.254 177.848 176.600 -0.010 0.000 1.033 189 K CA 0.258 56.539 56.287 -0.009 0.000 1.089 189 K CB 0.670 33.164 32.500 -0.009 0.000 0.857 189 K HN 0.225 nan 8.250 nan 0.000 0.522 190 G N 2.170 110.963 108.800 -0.011 0.000 2.221 190 G HA2 -0.225 3.735 3.960 0.000 0.000 0.265 190 G HA3 -0.225 3.735 3.960 0.000 0.000 0.265 190 G C -0.243 174.649 174.900 -0.013 0.000 1.041 190 G CA 0.194 45.287 45.100 -0.012 0.000 0.807 190 G HN 0.217 nan 8.290 nan 0.000 0.502 191 Q N -0.450 119.342 119.800 -0.014 0.000 2.322 191 Q HA 0.341 4.681 4.340 0.000 0.000 0.265 191 Q C 0.634 176.623 176.000 -0.017 0.000 0.985 191 Q CA -0.818 54.975 55.803 -0.016 0.000 0.849 191 Q CB 1.482 30.211 28.738 -0.015 0.000 1.274 191 Q HN 0.550 nan 8.270 nan 0.000 0.449 192 R N 3.149 123.637 120.500 -0.020 0.000 2.502 192 R HA 0.071 4.411 4.340 0.000 0.000 0.292 192 R C -0.329 175.958 176.300 -0.021 0.000 0.998 192 R CA 0.200 56.287 56.100 -0.021 0.000 1.056 192 R CB 0.134 30.420 30.300 -0.024 0.000 0.939 192 R HN 0.529 nan 8.270 nan 0.000 0.411 193 I N 5.367 125.925 120.570 -0.019 0.000 2.301 193 I HA 0.087 4.257 4.170 0.000 0.000 0.292 193 I C 1.220 177.325 176.117 -0.019 0.000 1.046 193 I CA -0.164 61.125 61.300 -0.018 0.000 1.282 193 I CB 1.607 39.597 38.000 -0.016 0.000 1.409 193 I HN 0.811 nan 8.210 nan 0.000 0.484 194 A N 5.834 128.642 122.820 -0.020 0.000 1.968 194 A HA 0.012 4.332 4.320 0.000 0.000 0.217 194 A C 0.745 178.318 177.584 -0.018 0.000 1.169 194 A CA 1.126 53.151 52.037 -0.021 0.000 0.638 194 A CB -0.020 18.967 19.000 -0.022 0.000 0.812 194 A HN 0.756 nan 8.150 nan 0.000 0.446 195 E N -1.635 118.556 120.200 -0.015 0.000 2.308 195 E HA 0.572 4.922 4.350 0.000 0.000 0.275 195 E C -1.373 175.220 176.600 -0.011 0.000 0.890 195 E CA -0.330 56.062 56.400 -0.012 0.000 0.754 195 E CB 1.914 31.608 29.700 -0.011 0.000 1.207 195 E HN 0.331 nan 8.360 nan 0.000 0.426 196 M N 2.554 122.148 119.600 -0.011 0.000 2.213 196 M HA 0.261 4.741 4.480 0.000 0.000 0.286 196 M C -0.595 175.700 176.300 -0.008 0.000 1.008 196 M CA -0.405 54.889 55.300 -0.010 0.000 0.937 196 M CB 1.857 34.450 32.600 -0.011 0.000 1.600 196 M HN 0.660 nan 8.290 nan 0.000 0.450 197 T N 1.703 116.252 114.554 -0.008 0.000 2.788 197 T HA 0.524 4.874 4.350 0.000 0.000 0.287 197 T C 1.158 175.854 174.700 -0.007 0.000 1.007 197 T CA -0.040 62.056 62.100 -0.007 0.000 1.005 197 T CB 1.225 70.089 68.868 -0.006 0.000 1.012 197 T HN 0.779 nan 8.240 nan 0.000 0.530 198 A N 1.412 124.229 122.820 -0.006 0.000 1.883 198 A HA 0.092 4.412 4.320 0.000 0.000 0.217 198 A C 2.708 180.288 177.584 -0.006 0.000 1.186 198 A CA 2.203 54.237 52.037 -0.006 0.000 0.624 198 A CB -1.661 17.336 19.000 -0.005 0.000 0.822 198 A HN 1.315 nan 8.150 nan 0.000 0.444 199 A N 0.856 123.673 122.820 -0.005 0.000 1.873 199 A HA -0.242 4.078 4.320 0.000 0.000 0.218 199 A C 2.086 179.666 177.584 -0.006 0.000 1.193 199 A CA 2.193 54.227 52.037 -0.005 0.000 0.629 199 A CB -0.610 18.387 19.000 -0.005 0.000 0.826 199 A HN 0.713 nan 8.150 nan 0.000 0.447 200 K N -0.305 120.091 120.400 -0.006 0.000 2.217 200 K HA 0.208 4.528 4.320 0.000 0.000 0.202 200 K C 2.077 178.673 176.600 -0.007 0.000 1.051 200 K CA 1.033 57.316 56.287 -0.007 0.000 0.952 200 K CB -0.432 32.064 32.500 -0.007 0.000 0.736 200 K HN 0.311 nan 8.250 nan 0.000 0.453 201 A N 2.523 125.338 122.820 -0.007 0.000 1.858 201 A HA -0.205 4.115 4.320 0.000 0.000 0.216 201 A C 2.025 179.605 177.584 -0.007 0.000 1.190 201 A CA 1.641 53.673 52.037 -0.008 0.000 0.617 201 A CB -0.495 18.500 19.000 -0.008 0.000 0.827 201 A HN 0.405 nan 8.150 nan 0.000 0.443 202 E N -0.727 119.469 120.200 -0.006 0.000 2.110 202 E HA -0.253 4.097 4.350 0.000 0.000 0.193 202 E C 2.296 178.893 176.600 -0.005 0.000 0.988 202 E CA 1.285 57.682 56.400 -0.005 0.000 0.804 202 E CB -0.172 29.525 29.700 -0.005 0.000 0.745 202 E HN 0.809 nan 8.360 nan 0.000 0.458 203 Q N 1.055 120.852 119.800 -0.006 0.000 1.993 203 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 203 Q C 2.310 178.307 176.000 -0.006 0.000 0.984 203 Q CA 1.185 56.985 55.803 -0.006 0.000 0.837 203 Q CB -0.160 28.574 28.738 -0.006 0.000 0.902 203 Q HN 0.299 nan 8.270 nan 0.000 0.423 204 L N 0.631 121.850 121.223 -0.007 0.000 2.187 204 L HA -0.225 4.116 4.340 0.000 0.000 0.213 204 L C 2.422 179.288 176.870 -0.007 0.000 1.100 204 L CA 0.726 55.561 54.840 -0.008 0.000 0.765 204 L CB -0.349 41.705 42.059 -0.009 0.000 0.904 204 L HN 0.360 nan 8.230 nan 0.000 0.437 205 I N -0.172 120.394 120.570 -0.007 0.000 2.036 205 I HA -0.315 3.855 4.170 0.000 0.000 0.231 205 I C 2.094 178.207 176.117 -0.006 0.000 1.044 205 I CA 1.668 62.965 61.300 -0.007 0.000 1.315 205 I CB -0.072 37.924 38.000 -0.006 0.000 1.051 205 I HN 0.146 nan 8.210 nan 0.000 0.391 206 E N -0.016 120.180 120.200 -0.005 0.000 2.444 206 E HA -0.092 4.258 4.350 0.000 0.000 0.191 206 E C 1.625 178.222 176.600 -0.005 0.000 1.041 206 E CA -0.119 56.278 56.400 -0.005 0.000 0.883 206 E CB 0.141 29.839 29.700 -0.004 0.000 1.024 206 E HN 0.292 nan 8.360 nan 0.000 0.470 207 Q N -0.645 119.152 119.800 -0.005 0.000 2.436 207 Q HA -0.063 4.277 4.340 0.000 0.000 0.209 207 Q C 1.041 177.038 176.000 -0.006 0.000 0.965 207 Q CA 1.121 56.920 55.803 -0.005 0.000 0.910 207 Q CB 0.109 28.843 28.738 -0.006 0.000 0.980 207 Q HN 0.394 nan 8.270 nan 0.000 0.491 208 G N -0.147 108.649 108.800 -0.006 0.000 2.179 208 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 208 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 208 G C 0.646 175.541 174.900 -0.007 0.000 0.990 208 G CA 0.275 45.372 45.100 -0.006 0.000 0.646 208 G HN 0.369 nan 8.290 nan 0.000 0.517 209 I N 0.509 121.074 120.570 -0.008 0.000 2.400 209 I HA 0.173 4.343 4.170 0.000 0.000 0.248 209 I C 0.792 176.903 176.117 -0.010 0.000 1.109 209 I CA 0.639 61.934 61.300 -0.009 0.000 1.425 209 I CB -0.081 37.913 38.000 -0.010 0.000 1.094 209 I HN 0.016 nan 8.210 nan 0.000 0.425 210 I N 2.652 123.216 120.570 -0.010 0.000 2.297 210 I HA 0.184 4.354 4.170 0.000 0.000 0.291 210 I C 0.422 176.534 176.117 -0.009 0.000 1.033 210 I CA 0.308 61.601 61.300 -0.011 0.000 1.253 210 I CB 0.361 38.354 38.000 -0.011 0.000 1.396 210 I HN 0.196 nan 8.210 nan 0.000 0.476 211 T N 1.659 116.207 114.554 -0.010 0.000 2.831 211 T HA 0.677 5.027 4.350 0.000 0.000 0.287 211 T C -0.265 174.430 174.700 -0.008 0.000 1.070 211 T CA -0.193 61.902 62.100 -0.008 0.000 1.010 211 T CB 2.508 71.372 68.868 -0.008 0.000 1.264 211 T HN 0.735 nan 8.240 nan 0.000 0.532 212 D N -0.020 120.376 120.400 -0.006 0.000 3.301 212 D HA -0.184 4.456 4.640 0.000 0.000 0.217 212 D C 1.410 177.707 176.300 -0.005 0.000 1.548 212 D CA 1.230 55.227 54.000 -0.005 0.000 1.118 212 D CB -1.451 39.345 40.800 -0.006 0.000 0.684 212 D HN 1.063 nan 8.370 nan 0.000 0.821 213 G N -1.783 107.015 108.800 -0.004 0.000 2.501 213 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 213 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 213 G C 1.393 176.290 174.900 -0.006 0.000 1.114 213 G CA 1.586 46.684 45.100 -0.003 0.000 0.757 213 G HN 0.467 nan 8.290 nan 0.000 0.559 214 M N 0.718 120.313 119.600 -0.010 0.000 2.213 214 M HA 0.076 4.556 4.480 0.000 0.000 0.263 214 M C 2.229 178.523 176.300 -0.010 0.000 1.062 214 M CA 0.909 56.201 55.300 -0.013 0.000 1.105 214 M CB -0.245 32.345 32.600 -0.017 0.000 1.385 214 M HN 0.172 nan 8.290 nan 0.000 0.417 215 I N -1.153 119.413 120.570 -0.008 0.000 2.208 215 I HA -0.262 3.908 4.170 0.000 0.000 0.245 215 I C 2.080 178.194 176.117 -0.005 0.000 1.097 215 I CA 1.222 62.518 61.300 -0.006 0.000 1.363 215 I CB -1.147 36.850 38.000 -0.005 0.000 1.051 215 I HN 0.121 nan 8.210 nan 0.000 0.413 216 V N 0.807 120.719 119.914 -0.003 0.000 2.379 216 V HA -0.183 3.937 4.120 0.000 0.000 0.245 216 V C 2.534 178.628 176.094 -0.001 0.000 1.044 216 V CA 1.385 63.684 62.300 -0.001 0.000 1.036 216 V CB -0.642 31.182 31.823 0.001 0.000 0.664 216 V HN 0.328 nan 8.190 nan 0.000 0.453 217 K N 0.179 120.578 120.400 -0.003 0.000 2.057 217 K HA -0.070 4.250 4.320 0.000 0.000 0.207 217 K C 2.160 178.756 176.600 -0.006 0.000 1.049 217 K CA 1.105 57.390 56.287 -0.004 0.000 0.931 217 K CB -0.673 31.823 32.500 -0.008 0.000 0.714 217 K HN 0.394 nan 8.250 nan 0.000 0.440 218 V N 1.975 121.884 119.914 -0.008 0.000 2.358 218 V HA -0.225 3.895 4.120 0.000 0.000 0.246 218 V C 1.815 177.905 176.094 -0.006 0.000 1.047 218 V CA 1.719 64.014 62.300 -0.008 0.000 1.035 218 V CB -0.698 31.120 31.823 -0.009 0.000 0.658 218 V HN 0.383 nan 8.190 nan 0.000 0.452 219 N N 0.277 118.974 118.700 -0.005 0.000 2.166 219 N HA -0.146 4.594 4.740 0.000 0.000 0.186 219 N C 1.906 177.414 175.510 -0.003 0.000 1.019 219 N CA 1.184 54.232 53.050 -0.004 0.000 0.856 219 N CB -0.292 38.193 38.487 -0.003 0.000 0.993 219 N HN 0.492 nan 8.380 nan 0.000 0.426 220 A N 1.136 123.954 122.820 -0.002 0.000 1.877 220 A HA -0.041 4.279 4.320 0.000 0.000 0.216 220 A C 2.321 179.903 177.584 -0.003 0.000 1.186 220 A CA 1.731 53.767 52.037 -0.002 0.000 0.620 220 A CB -0.910 18.090 19.000 0.001 0.000 0.822 220 A HN 0.343 nan 8.150 nan 0.000 0.443 221 A N -0.454 122.364 122.820 -0.003 0.000 1.930 221 A HA 0.001 4.321 4.320 0.000 0.000 0.217 221 A C 2.178 179.759 177.584 -0.005 0.000 1.175 221 A CA 1.430 53.465 52.037 -0.004 0.000 0.627 221 A CB -0.564 18.433 19.000 -0.005 0.000 0.815 221 A HN 0.467 nan 8.150 nan 0.000 0.443 222 L N -0.558 120.662 121.223 -0.005 0.000 2.046 222 L HA -0.191 4.150 4.340 0.000 0.000 0.208 222 L C 2.144 179.011 176.870 -0.005 0.000 1.077 222 L CA 1.442 56.279 54.840 -0.006 0.000 0.747 222 L CB -0.614 41.441 42.059 -0.005 0.000 0.896 222 L HN 0.292 nan 8.230 nan 0.000 0.432 223 D N 0.099 120.496 120.400 -0.005 0.000 2.123 223 D HA -0.176 4.464 4.640 0.000 0.000 0.196 223 D C 2.194 178.490 176.300 -0.006 0.000 0.992 223 D CA 1.562 55.559 54.000 -0.006 0.000 0.833 223 D CB -0.041 40.756 40.800 -0.005 0.000 0.954 223 D HN 0.331 nan 8.370 nan 0.000 0.455 224 A N 1.020 123.837 122.820 -0.006 0.000 1.873 224 A HA -0.031 4.289 4.320 0.000 0.000 0.215 224 A C 2.332 179.912 177.584 -0.007 0.000 1.186 224 A CA 2.315 54.347 52.037 -0.007 0.000 0.616 224 A CB -0.826 18.170 19.000 -0.007 0.000 0.823 224 A HN 0.232 nan 8.150 nan 0.000 0.442 225 A N -0.329 122.488 122.820 -0.006 0.000 1.933 225 A HA -0.179 4.141 4.320 0.000 0.000 0.218 225 A C 2.240 179.821 177.584 -0.006 0.000 1.175 225 A CA 1.610 53.643 52.037 -0.006 0.000 0.628 225 A CB -0.487 18.510 19.000 -0.006 0.000 0.814 225 A HN 0.551 nan 8.150 nan 0.000 0.444 226 R N -1.028 119.468 120.500 -0.006 0.000 2.083 226 R HA -0.103 4.237 4.340 0.000 0.000 0.237 226 R C 2.328 178.624 176.300 -0.006 0.000 1.137 226 R CA 1.938 58.035 56.100 -0.006 0.000 0.951 226 R CB -0.727 29.570 30.300 -0.006 0.000 0.851 226 R HN 0.551 nan 8.270 nan 0.000 0.434 227 T N 1.427 115.977 114.554 -0.007 0.000 2.701 227 T HA -0.082 4.268 4.350 0.000 0.000 0.263 227 T C 1.890 176.585 174.700 -0.008 0.000 1.040 227 T CA 0.987 63.082 62.100 -0.008 0.000 1.147 227 T CB -0.147 68.715 68.868 -0.009 0.000 0.865 227 T HN 0.114 nan 8.240 nan 0.000 0.426 228 L N 0.199 121.417 121.223 -0.008 0.000 2.056 228 L HA 0.058 4.398 4.340 0.000 0.000 0.207 228 L C 2.269 179.136 176.870 -0.006 0.000 1.078 228 L CA 1.235 56.071 54.840 -0.008 0.000 0.749 228 L CB -0.681 41.373 42.059 -0.008 0.000 0.901 228 L HN 0.623 nan 8.230 nan 0.000 0.433 229 G N 0.200 108.997 108.800 -0.005 0.000 2.176 229 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 229 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 229 G C 0.324 175.221 174.900 -0.004 0.000 0.979 229 G CA 0.437 45.534 45.100 -0.004 0.000 0.641 229 G HN 0.489 nan 8.290 nan 0.000 0.530 230 R N -0.753 119.744 120.500 -0.004 0.000 2.912 230 R HA 0.760 5.100 4.340 0.000 0.000 0.262 230 R C -3.182 173.116 176.300 -0.004 0.000 1.057 230 R CA -2.119 53.980 56.100 -0.003 0.000 0.981 230 R CB 0.951 31.249 30.300 -0.002 0.000 1.201 230 R HN 0.054 nan 8.270 nan 0.000 0.484 231 P HA 0.151 nan 4.420 nan 0.000 0.272 231 P C -0.889 176.408 177.300 -0.004 0.000 1.230 231 P CA -0.517 62.581 63.100 -0.004 0.000 0.788 231 P CB 0.736 32.434 31.700 -0.004 0.000 0.949 232 V N 2.186 122.097 119.914 -0.005 0.000 2.588 232 V HA 0.268 4.388 4.120 0.000 0.000 0.304 232 V C -0.332 175.760 176.094 -0.004 0.000 1.042 232 V CA -0.593 61.705 62.300 -0.004 0.000 0.877 232 V CB 1.918 33.739 31.823 -0.004 0.000 0.996 232 V HN 0.466 nan 8.190 nan 0.000 0.425 233 D N 3.912 124.312 120.400 -0.001 0.000 2.210 233 D HA 0.514 5.154 4.640 0.000 0.000 0.249 233 D C -0.339 175.961 176.300 -0.001 0.000 1.078 233 D CA 0.015 54.014 54.000 -0.002 0.000 0.875 233 D CB 2.347 43.147 40.800 0.001 0.000 1.175 233 D HN 0.319 nan 8.370 nan 0.000 0.440 234 I N 1.517 122.083 120.570 -0.008 0.000 2.359 234 I HA 0.536 4.706 4.170 0.000 0.000 0.294 234 I C 0.208 176.315 176.117 -0.018 0.000 0.987 234 I CA -0.218 61.076 61.300 -0.010 0.000 1.225 234 I CB 1.427 39.418 38.000 -0.016 0.000 1.366 234 I HN 0.359 nan 8.210 nan 0.000 0.466 235 A N 4.255 127.064 122.820 -0.018 0.000 2.599 235 A HA 0.811 5.132 4.320 0.000 0.000 0.290 235 A C -1.094 176.458 177.584 -0.054 0.000 1.101 235 A CA -0.468 51.549 52.037 -0.034 0.000 0.674 235 A CB 2.005 20.991 19.000 -0.023 0.000 1.277 235 A HN 0.513 nan 8.150 nan 0.000 0.419 236 S N -1.156 114.477 115.700 -0.112 0.000 2.751 236 S HA 0.698 5.168 4.470 0.000 0.000 0.310 236 S C -0.107 174.398 174.600 -0.158 0.000 1.128 236 S CA -0.104 57.953 58.200 -0.240 0.000 0.931 236 S CB 0.684 63.608 63.200 -0.462 0.000 1.177 236 S HN 1.084 nan 8.310 nan 0.000 0.530 237 W N 0.925 122.184 121.300 -0.069 0.000 3.197 237 W HA 0.268 4.928 4.660 0.000 0.000 0.274 237 W C 1.422 177.881 176.519 -0.101 0.000 1.297 237 W CA -0.382 56.916 57.345 -0.079 0.000 1.662 237 W CB -0.907 28.509 29.460 -0.073 0.000 1.106 237 W HN 0.689 nan 8.180 nan 0.000 0.663 238 R N 1.263 121.547 120.500 -0.360 0.000 2.196 238 R HA -0.247 4.093 4.340 0.000 0.000 0.244 238 R C 0.135 176.254 176.300 -0.302 0.000 1.121 238 R CA 2.412 58.258 56.100 -0.423 0.000 0.930 238 R CB -0.874 29.049 30.300 -0.629 0.000 0.890 238 R HN 0.258 nan 8.270 nan 0.000 0.435 239 H N -0.688 118.350 119.070 -0.054 0.000 2.652 239 H HA 0.272 4.828 4.556 0.000 0.000 0.233 239 H C 0.883 176.197 175.328 -0.023 0.000 1.762 239 H CA -0.069 55.959 56.048 -0.033 0.000 1.285 239 H CB 0.952 30.681 29.762 -0.054 0.000 1.668 239 H HN 0.410 nan 8.280 nan 0.000 0.550 240 A N 2.377 125.251 122.820 0.090 0.000 1.944 240 A HA -0.344 3.976 4.320 0.000 0.000 0.222 240 A C 2.371 179.969 177.584 0.024 0.000 1.237 240 A CA 2.204 54.279 52.037 0.064 0.000 0.668 240 A CB -0.247 18.801 19.000 0.080 0.000 0.830 240 A HN 0.788 nan 8.150 nan 0.000 0.471 241 E N 0.140 120.367 120.200 0.046 0.000 2.333 241 E HA -0.237 4.113 4.350 0.000 0.000 0.198 241 E C 1.581 178.171 176.600 -0.017 0.000 1.007 241 E CA 1.598 58.012 56.400 0.023 0.000 0.845 241 E CB -0.493 29.229 29.700 0.036 0.000 0.766 241 E HN 0.835 nan 8.360 nan 0.000 0.507 242 Q N 0.146 119.926 119.800 -0.033 0.000 2.408 242 Q HA 0.202 4.542 4.340 0.000 0.000 0.205 242 Q C 2.384 178.265 176.000 -0.199 0.000 0.919 242 Q CA 0.028 55.779 55.803 -0.086 0.000 0.932 242 Q CB 0.175 28.872 28.738 -0.068 0.000 1.058 242 Q HN 0.263 nan 8.270 nan 0.000 0.517 243 L N 0.924 121.980 121.223 -0.279 0.000 2.012 243 L HA -0.176 4.164 4.340 0.000 0.000 0.210 243 L C -0.710 175.555 176.870 -1.008 0.000 1.073 243 L CA 1.447 55.886 54.840 -0.669 0.000 0.748 243 L CB -1.461 40.230 42.059 -0.613 0.000 0.891 243 L HN 0.155 nan 8.230 nan 0.000 0.431 244 P HA -0.185 nan 4.420 nan 0.000 0.215 244 P C 1.461 178.694 177.300 -0.112 0.000 1.153 244 P CA 1.850 64.868 63.100 -0.137 0.000 0.853 244 P CB -0.018 31.782 31.700 0.167 0.000 0.788 245 A N -0.637 122.109 122.820 -0.124 0.000 1.902 245 A HA -0.184 4.136 4.320 0.000 0.000 0.217 245 A C 2.152 179.655 177.584 -0.136 0.000 1.181 245 A CA 1.478 53.461 52.037 -0.090 0.000 0.623 245 A CB -1.720 17.242 19.000 -0.062 0.000 0.818 245 A HN 0.146 nan 8.150 nan 0.000 0.443 246 L N -0.597 120.486 121.223 -0.234 0.000 2.013 246 L HA -0.167 4.173 4.340 0.000 0.000 0.212 246 L C 2.295 179.101 176.870 -0.107 0.000 1.073 246 L CA 2.051 56.771 54.840 -0.200 0.000 0.753 246 L CB -0.764 41.129 42.059 -0.277 0.000 0.890 246 L HN 0.488 nan 8.230 nan 0.000 0.432 247 F N -0.996 118.787 119.950 -0.278 0.000 2.216 247 F HA -0.205 4.322 4.527 0.000 0.000 0.300 247 F C 2.142 177.735 175.800 -0.345 0.000 1.085 247 F CA 0.717 58.424 58.000 -0.488 0.000 1.326 247 F CB -0.424 37.911 39.000 -1.109 0.000 1.027 247 F HN 0.280 nan 8.300 nan 0.000 0.497 248 N N -0.101 118.593 118.700 -0.009 0.000 2.550 248 N HA 0.013 4.753 4.740 0.000 0.000 0.186 248 N C 1.280 176.805 175.510 0.025 0.000 1.110 248 N CA 1.128 54.208 53.050 0.050 0.000 0.912 248 N CB 0.174 38.623 38.487 -0.064 0.000 0.968 248 N HN 0.306 nan 8.380 nan 0.000 0.448 249 G N -1.539 107.264 108.800 0.005 0.000 2.192 249 G HA2 -0.183 3.777 3.960 0.000 0.000 0.193 249 G HA3 -0.183 3.777 3.960 0.000 0.000 0.193 249 G C -0.126 174.771 174.900 -0.006 0.000 0.999 249 G CA -0.233 44.870 45.100 0.006 0.000 0.659 249 G HN 0.091 nan 8.290 nan 0.000 0.503 250 M N 1.783 121.372 119.600 -0.020 0.000 2.217 250 M HA 0.294 4.774 4.480 0.000 0.000 0.354 250 M C -2.124 174.157 176.300 -0.032 0.000 1.225 250 M CA -2.353 52.932 55.300 -0.025 0.000 1.137 250 M CB 0.352 32.933 32.600 -0.032 0.000 1.576 250 M HN 0.014 nan 8.290 nan 0.000 0.461 251 P HA 0.133 nan 4.420 nan 0.000 0.252 251 P C 0.099 177.378 177.300 -0.036 0.000 1.727 251 P CA -0.033 63.051 63.100 -0.027 0.000 1.134 251 P CB 0.142 31.830 31.700 -0.020 0.000 1.876 252 M N 0.539 120.111 119.600 -0.048 0.000 2.509 252 M HA 0.157 4.637 4.480 0.000 0.000 0.250 252 M C 1.368 177.642 176.300 -0.044 0.000 1.132 252 M CA 0.391 55.658 55.300 -0.056 0.000 1.080 252 M CB -0.682 31.871 32.600 -0.077 0.000 1.408 252 M HN 0.188 nan 8.290 nan 0.000 0.484 253 G N 0.027 108.805 108.800 -0.037 0.000 3.374 253 G HA2 0.306 4.266 3.960 0.000 0.000 0.200 253 G HA3 0.306 4.266 3.960 0.000 0.000 0.200 253 G C -0.698 174.186 174.900 -0.027 0.000 1.801 253 G CA -0.016 45.066 45.100 -0.030 0.000 0.842 253 G HN 0.255 nan 8.290 nan 0.000 0.688 254 T N 0.421 114.961 114.554 -0.024 0.000 2.890 254 T HA 0.481 4.832 4.350 0.000 0.000 0.295 254 T C -0.535 174.155 174.700 -0.016 0.000 0.993 254 T CA -0.435 61.653 62.100 -0.020 0.000 0.979 254 T CB 1.883 70.739 68.868 -0.020 0.000 0.967 254 T HN 0.416 nan 8.240 nan 0.000 0.441 255 R N 3.917 124.408 120.500 -0.015 0.000 2.234 255 R HA 0.420 4.760 4.340 0.000 0.000 0.324 255 R C -0.517 175.776 176.300 -0.010 0.000 1.054 255 R CA -0.534 55.559 56.100 -0.011 0.000 0.912 255 R CB 0.259 30.553 30.300 -0.011 0.000 1.030 255 R HN 0.417 nan 8.270 nan 0.000 0.455 256 I N 7.077 127.642 120.570 -0.009 0.000 2.336 256 I HA 0.233 4.403 4.170 0.000 0.000 0.292 256 I C -0.351 175.762 176.117 -0.007 0.000 0.991 256 I CA -0.742 60.553 61.300 -0.008 0.000 1.227 256 I CB 1.258 39.254 38.000 -0.008 0.000 1.366 256 I HN 0.580 nan 8.210 nan 0.000 0.466 257 L N 6.368 127.587 121.223 -0.007 0.000 2.316 257 L HA 0.861 5.201 4.340 0.000 0.000 0.280 257 L C 0.092 176.959 176.870 -0.006 0.000 1.006 257 L CA -0.231 54.606 54.840 -0.006 0.000 0.836 257 L CB 1.433 43.489 42.059 -0.006 0.000 1.221 257 L HN 0.746 nan 8.230 nan 0.000 0.418 258 A N 0.000 122.817 122.820 -0.005 0.000 2.254 258 A HA 0.000 4.320 4.320 0.000 0.000 0.244 258 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 258 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486