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 1oha_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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 M N 2.046 121.655 119.600 0.015 0.000 2.157 2 M HA 0.268 4.746 4.480 -0.002 0.000 0.304 2 M C 0.147 176.458 176.300 0.019 0.000 1.171 2 M CA -0.240 55.072 55.300 0.019 0.000 1.157 2 M CB 0.134 32.750 32.600 0.027 0.000 1.403 2 M HN 0.509 nan 8.290 nan 0.000 0.473 3 N N 1.673 120.385 118.700 0.019 0.000 2.483 3 N HA 0.217 4.956 4.740 -0.002 0.000 0.264 3 N C -2.451 173.069 175.510 0.016 0.000 1.197 3 N CA -0.881 52.177 53.050 0.014 0.000 0.927 3 N CB 0.044 38.538 38.487 0.011 0.000 1.065 3 N HN 0.246 nan 8.380 nan 0.000 0.461 4 P HA 0.100 nan 4.420 nan 0.000 0.274 4 P C -0.422 176.871 177.300 -0.012 0.000 1.260 4 P CA -0.393 62.709 63.100 0.002 0.000 0.793 4 P CB 0.593 32.289 31.700 -0.007 0.000 1.048 5 L N 1.268 122.471 121.223 -0.035 0.000 2.343 5 L HA 0.480 4.819 4.340 -0.002 0.000 0.278 5 L C -1.141 175.658 176.870 -0.119 0.000 0.996 5 L CA -0.271 54.523 54.840 -0.076 0.000 0.831 5 L CB 0.481 42.474 42.059 -0.110 0.000 1.232 5 L HN 0.198 nan 8.230 nan 0.000 0.413 6 I N 6.256 126.763 120.570 -0.105 0.000 2.325 6 I HA 0.323 4.492 4.170 -0.002 0.000 0.291 6 I C -0.315 175.711 176.117 -0.151 0.000 1.019 6 I CA -0.191 61.039 61.300 -0.115 0.000 1.302 6 I CB 1.047 38.999 38.000 -0.081 0.000 1.401 6 I HN 0.523 nan 8.210 nan 0.000 0.485 7 I N 7.351 127.801 120.570 -0.201 0.000 2.328 7 I HA 0.237 4.406 4.170 -0.002 0.000 0.287 7 I C 0.184 176.189 176.117 -0.188 0.000 1.012 7 I CA -0.653 60.507 61.300 -0.233 0.000 1.195 7 I CB 0.976 38.751 38.000 -0.374 0.000 1.350 7 I HN 0.448 nan 8.210 nan 0.000 0.464 8 K N 8.303 128.619 120.400 -0.140 0.000 2.227 8 K HA 0.475 4.793 4.320 -0.002 0.000 0.280 8 K C -1.193 175.324 176.600 -0.138 0.000 1.041 8 K CA -0.396 55.826 56.287 -0.109 0.000 0.905 8 K CB 0.921 33.381 32.500 -0.067 0.000 1.068 8 K HN 0.605 nan 8.250 nan 0.000 0.470 9 L N 3.542 124.680 121.223 -0.142 0.000 2.296 9 L HA 0.563 4.901 4.340 -0.002 0.000 0.286 9 L C 0.632 177.502 176.870 -0.001 0.000 1.023 9 L CA -0.635 54.078 54.840 -0.211 0.000 0.812 9 L CB 1.844 43.689 42.059 -0.356 0.000 1.223 9 L HN 0.838 nan 8.230 nan 0.000 0.421 10 G N 0.886 109.760 108.800 0.124 0.000 2.782 10 G HA2 0.745 4.704 3.960 -0.002 0.000 0.304 10 G HA3 0.745 4.704 3.960 -0.002 0.000 0.304 10 G C -0.510 174.580 174.900 0.317 0.000 1.315 10 G CA -0.270 44.946 45.100 0.193 0.000 0.791 10 G HN 0.928 nan 8.290 nan 0.000 0.519 11 G N -2.491 106.421 108.800 0.186 0.000 2.757 11 G HA2 0.197 4.155 3.960 -0.002 0.000 0.638 11 G HA3 0.197 4.155 3.960 -0.002 0.000 0.638 11 G C 0.938 175.886 174.900 0.080 0.000 1.344 11 G CA 0.406 45.578 45.100 0.120 0.000 0.855 11 G HN 2.048 nan 8.290 nan 0.000 0.537 12 V N -1.287 118.622 119.914 -0.008 0.000 3.141 12 V HA 0.196 4.314 4.120 -0.002 0.000 0.265 12 V C 2.613 178.654 176.094 -0.088 0.000 1.126 12 V CA 2.081 64.362 62.300 -0.032 0.000 1.141 12 V CB -0.594 31.196 31.823 -0.055 0.000 0.743 12 V HN 0.693 nan 8.190 nan 0.000 0.492 13 L N -0.346 120.753 121.223 -0.205 0.000 2.353 13 L HA -0.026 4.313 4.340 -0.002 0.000 0.220 13 L C 2.421 179.209 176.870 -0.137 0.000 1.133 13 L CA 1.136 55.686 54.840 -0.483 0.000 0.798 13 L CB -0.456 40.752 42.059 -1.418 0.000 0.922 13 L HN 0.338 nan 8.230 nan 0.000 0.445 14 L N -0.666 120.664 121.223 0.178 0.000 2.362 14 L HA -0.161 4.178 4.340 -0.002 0.000 0.219 14 L C 1.276 178.216 176.870 0.117 0.000 1.134 14 L CA 0.830 55.826 54.840 0.260 0.000 0.807 14 L CB -0.271 41.919 42.059 0.219 0.000 0.927 14 L HN 0.272 nan 8.230 nan 0.000 0.447 15 D N -0.897 119.532 120.400 0.047 0.000 2.368 15 D HA 0.046 4.685 4.640 -0.002 0.000 0.218 15 D C 0.404 176.709 176.300 0.009 0.000 1.112 15 D CA 0.243 54.263 54.000 0.034 0.000 0.834 15 D CB 0.678 41.490 40.800 0.021 0.000 0.953 15 D HN 0.001 nan 8.370 nan 0.000 0.505 16 S N 0.784 116.465 115.700 -0.032 0.000 2.474 16 S HA 0.131 4.599 4.470 -0.002 0.000 0.321 16 S C 1.183 175.756 174.600 -0.045 0.000 1.080 16 S CA -0.605 57.561 58.200 -0.057 0.000 1.106 16 S CB 1.309 64.418 63.200 -0.152 0.000 0.984 16 S HN -0.104 nan 8.310 nan 0.000 0.464 17 E N 3.036 123.261 120.200 0.041 0.000 2.072 17 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 17 E C 1.729 178.350 176.600 0.036 0.000 0.985 17 E CA 0.779 57.255 56.400 0.128 0.000 0.801 17 E CB -0.160 29.703 29.700 0.273 0.000 0.750 17 E HN 0.853 nan 8.360 nan 0.000 0.452 18 E N 1.402 121.622 120.200 0.032 0.000 2.077 18 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 18 E C 1.921 178.506 176.600 -0.025 0.000 0.989 18 E CA 1.230 57.646 56.400 0.027 0.000 0.800 18 E CB -0.018 29.690 29.700 0.014 0.000 0.746 18 E HN 0.112 nan 8.360 nan 0.000 0.452 19 A N 1.322 124.085 122.820 -0.095 0.000 1.898 19 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 19 A C 2.509 180.121 177.584 0.047 0.000 1.181 19 A CA 1.196 53.155 52.037 -0.129 0.000 0.620 19 A CB -0.660 18.091 19.000 -0.414 0.000 0.819 19 A HN 0.312 nan 8.150 nan 0.000 0.442 20 L N -0.872 120.288 121.223 -0.105 0.000 2.093 20 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 20 L C 2.659 179.318 176.870 -0.351 0.000 1.085 20 L CA 1.661 56.306 54.840 -0.324 0.000 0.755 20 L CB -0.401 40.944 42.059 -1.190 0.000 0.904 20 L HN 0.504 nan 8.230 nan 0.000 0.435 21 E N 0.376 120.396 120.200 -0.300 0.000 2.051 21 E HA -0.200 4.148 4.350 -0.002 0.000 0.192 21 E C 2.324 179.025 176.600 0.169 0.000 0.991 21 E CA 1.274 57.770 56.400 0.160 0.000 0.799 21 E CB 0.031 29.936 29.700 0.342 0.000 0.748 21 E HN 0.103 nan 8.360 nan 0.000 0.449 22 R N 0.085 120.652 120.500 0.113 0.000 2.081 22 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 22 R C 2.468 178.832 176.300 0.106 0.000 1.131 22 R CA 1.241 57.407 56.100 0.110 0.000 0.960 22 R CB -1.176 29.171 30.300 0.078 0.000 0.856 22 R HN 0.335 nan 8.270 nan 0.000 0.436 23 L N -0.016 121.283 121.223 0.128 0.000 1.994 23 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 23 L C 2.020 178.840 176.870 -0.082 0.000 1.071 23 L CA 1.708 56.585 54.840 0.062 0.000 0.745 23 L CB -0.669 41.407 42.059 0.027 0.000 0.892 23 L HN -0.046 nan 8.230 nan 0.000 0.431 24 F N -0.380 119.472 119.950 -0.164 0.000 2.365 24 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 24 F C 2.529 178.138 175.800 -0.319 0.000 1.090 24 F CA 1.349 59.168 58.000 -0.301 0.000 1.408 24 F CB -0.584 38.132 39.000 -0.474 0.000 1.060 24 F HN 0.088 nan 8.300 nan 0.000 0.534 25 S N -0.310 115.374 115.700 -0.026 0.000 2.387 25 S HA -0.099 4.369 4.470 -0.002 0.000 0.226 25 S C 2.337 177.015 174.600 0.130 0.000 1.026 25 S CA 0.943 59.214 58.200 0.119 0.000 0.972 25 S CB -0.476 62.839 63.200 0.192 0.000 0.814 25 S HN 0.358 nan 8.310 nan 0.000 0.477 26 A N 1.111 124.003 122.820 0.121 0.000 2.014 26 A HA 0.152 4.470 4.320 -0.002 0.000 0.218 26 A C 2.023 179.759 177.584 0.253 0.000 1.163 26 A CA 0.719 52.871 52.037 0.192 0.000 0.652 26 A CB -0.504 18.599 19.000 0.172 0.000 0.808 26 A HN 0.429 nan 8.150 nan 0.000 0.449 27 L N -0.752 120.528 121.223 0.095 0.000 2.056 27 L HA -0.133 4.205 4.340 -0.002 0.000 0.207 27 L C 2.523 179.429 176.870 0.061 0.000 1.078 27 L CA 0.950 55.753 54.840 -0.061 0.000 0.749 27 L CB -0.554 41.318 42.059 -0.312 0.000 0.901 27 L HN 0.234 nan 8.230 nan 0.000 0.433 28 V N 0.413 120.388 119.914 0.101 0.000 2.295 28 V HA -0.321 3.798 4.120 -0.002 0.000 0.246 28 V C 2.402 178.584 176.094 0.147 0.000 1.049 28 V CA 2.145 64.532 62.300 0.145 0.000 1.024 28 V CB -0.750 31.193 31.823 0.201 0.000 0.648 28 V HN 0.589 nan 8.190 nan 0.000 0.447 29 N N -0.614 118.185 118.700 0.165 0.000 2.149 29 N HA -0.255 4.484 4.740 -0.002 0.000 0.188 29 N C 1.972 177.594 175.510 0.185 0.000 1.019 29 N CA 2.145 55.292 53.050 0.163 0.000 0.857 29 N CB -0.211 38.376 38.487 0.167 0.000 0.997 29 N HN 0.650 nan 8.380 nan 0.000 0.426 30 Y N 1.374 121.723 120.300 0.082 0.000 2.184 30 Y HA -0.020 4.528 4.550 -0.002 0.000 0.290 30 Y C 2.651 178.575 175.900 0.039 0.000 1.129 30 Y CA 1.468 59.573 58.100 0.009 0.000 1.144 30 Y CB -0.272 38.085 38.460 -0.172 0.000 0.995 30 Y HN -0.049 nan 8.280 nan 0.000 0.513 31 R N 0.188 120.772 120.500 0.141 0.000 2.091 31 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 31 R C 1.747 178.053 176.300 0.011 0.000 1.136 31 R CA 1.646 57.788 56.100 0.069 0.000 0.959 31 R CB -0.195 30.163 30.300 0.096 0.000 0.856 31 R HN 0.334 nan 8.270 nan 0.000 0.437 32 E N -0.143 120.081 120.200 0.040 0.000 2.511 32 E HA -0.042 4.307 4.350 -0.002 0.000 0.196 32 E C 0.939 177.541 176.600 0.003 0.000 1.066 32 E CA 0.765 57.180 56.400 0.026 0.000 0.871 32 E CB 0.499 30.227 29.700 0.048 0.000 0.863 32 E HN 0.359 nan 8.360 nan 0.000 0.520 33 S N -1.149 114.552 115.700 0.001 0.000 2.847 33 S HA 0.174 4.643 4.470 -0.002 0.000 0.254 33 S C 0.037 174.509 174.600 -0.214 0.000 1.039 33 S CA -0.523 57.650 58.200 -0.046 0.000 1.113 33 S CB 0.145 63.358 63.200 0.021 0.000 1.092 33 S HN 0.067 nan 8.310 nan 0.000 0.620 34 H N 0.661 119.519 119.070 -0.353 0.000 2.806 34 H HA 0.557 5.112 4.556 -0.002 0.000 0.367 34 H C 0.047 175.238 175.328 -0.229 0.000 1.136 34 H CA -0.657 55.156 56.048 -0.391 0.000 1.178 34 H CB 1.387 30.628 29.762 -0.869 0.000 1.718 34 H HN -0.129 nan 8.280 nan 0.000 0.540 35 Q N 0.918 120.697 119.800 -0.035 0.000 2.424 35 Q HA 0.053 4.392 4.340 -0.002 0.000 0.204 35 Q C 0.422 176.437 176.000 0.024 0.000 0.933 35 Q CA 0.123 55.919 55.803 -0.012 0.000 0.929 35 Q CB 0.326 29.052 28.738 -0.020 0.000 1.037 35 Q HN 0.437 nan 8.270 nan 0.000 0.511 36 R N 3.079 123.616 120.500 0.061 0.000 2.421 36 R HA 0.064 4.402 4.340 -0.002 0.000 0.305 36 R C -2.169 174.194 176.300 0.104 0.000 1.039 36 R CA -1.092 55.065 56.100 0.095 0.000 1.003 36 R CB 0.407 30.801 30.300 0.157 0.000 0.959 36 R HN -0.077 nan 8.270 nan 0.000 0.427 37 P HA 0.011 nan 4.420 nan 0.000 0.271 37 P C -0.792 176.528 177.300 0.032 0.000 1.216 37 P CA 0.198 63.327 63.100 0.048 0.000 0.771 37 P CB 0.832 32.551 31.700 0.032 0.000 0.864 38 L N 2.944 124.175 121.223 0.014 0.000 2.334 38 L HA 0.590 4.929 4.340 -0.002 0.000 0.275 38 L C 0.072 176.908 176.870 -0.056 0.000 1.036 38 L CA -1.111 53.692 54.840 -0.062 0.000 0.807 38 L CB 1.886 43.868 42.059 -0.130 0.000 1.231 38 L HN 0.134 nan 8.230 nan 0.000 0.438 39 V N 3.425 123.286 119.914 -0.088 0.000 2.686 39 V HA 0.461 4.579 4.120 -0.002 0.000 0.306 39 V C -0.327 175.708 176.094 -0.098 0.000 1.065 39 V CA -0.384 61.880 62.300 -0.061 0.000 0.894 39 V CB 2.440 34.237 31.823 -0.043 0.000 1.004 39 V HN 0.499 nan 8.190 nan 0.000 0.424 40 I N 4.293 124.821 120.570 -0.070 0.000 2.377 40 I HA 0.585 4.753 4.170 -0.002 0.000 0.293 40 I C -0.766 175.333 176.117 -0.029 0.000 0.987 40 I CA -0.852 60.399 61.300 -0.083 0.000 1.185 40 I CB 2.071 40.026 38.000 -0.074 0.000 1.341 40 I HN 0.257 nan 8.210 nan 0.000 0.455 41 V N 5.568 125.450 119.914 -0.054 0.000 2.540 41 V HA 0.397 4.515 4.120 -0.002 0.000 0.302 41 V C -0.754 175.318 176.094 -0.037 0.000 1.035 41 V CA -0.611 61.649 62.300 -0.066 0.000 0.873 41 V CB 1.746 33.518 31.823 -0.086 0.000 0.992 41 V HN 0.864 nan 8.190 nan 0.000 0.428 42 H N 1.901 120.955 119.070 -0.028 0.000 2.797 42 H HA 0.913 5.468 4.556 -0.002 0.000 0.372 42 H C 0.126 175.459 175.328 0.008 0.000 1.168 42 H CA -0.122 55.913 56.048 -0.021 0.000 1.163 42 H CB 1.972 31.729 29.762 -0.007 0.000 1.778 42 H HN 0.664 nan 8.280 nan 0.000 0.551 43 G N -0.840 108.052 108.800 0.153 0.000 3.134 43 G HA2 0.488 4.447 3.960 -0.002 0.000 0.158 43 G HA3 0.488 4.447 3.960 -0.002 0.000 0.158 43 G C 0.288 175.323 174.900 0.226 0.000 1.334 43 G CA -1.000 44.172 45.100 0.119 0.000 1.001 43 G HN 1.570 nan 8.290 nan 0.000 0.600 44 G N -1.956 106.934 108.800 0.150 0.000 2.598 44 G HA2 0.249 4.208 3.960 -0.002 0.000 0.221 44 G HA3 0.249 4.208 3.960 -0.002 0.000 0.221 44 G C 1.087 176.045 174.900 0.095 0.000 1.019 44 G CA 0.587 45.769 45.100 0.138 0.000 0.912 44 G HN 1.387 nan 8.290 nan 0.000 0.574 45 G N 0.594 109.441 108.800 0.079 0.000 2.485 45 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.221 45 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.221 45 G C 2.165 177.096 174.900 0.051 0.000 1.115 45 G CA 2.555 47.690 45.100 0.058 0.000 0.751 45 G HN 1.462 nan 8.290 nan 0.000 0.567 46 C N -0.619 118.714 119.300 0.055 0.000 2.476 46 C HA 0.094 4.552 4.460 -0.002 0.000 0.278 46 C C 2.741 177.757 174.990 0.044 0.000 1.274 46 C CA 0.584 59.629 59.018 0.044 0.000 1.713 46 C CB -1.160 26.606 27.740 0.042 0.000 2.039 46 C HN 0.187 nan 8.230 nan 0.000 0.484 47 V N 1.796 121.742 119.914 0.055 0.000 2.392 47 V HA -0.189 3.930 4.120 -0.002 0.000 0.249 47 V C 2.778 178.899 176.094 0.043 0.000 1.059 47 V CA 2.284 64.615 62.300 0.051 0.000 1.051 47 V CB -0.790 31.070 31.823 0.062 0.000 0.658 47 V HN 0.585 nan 8.190 nan 0.000 0.455 48 V N 0.009 119.950 119.914 0.046 0.000 2.323 48 V HA -0.201 3.918 4.120 -0.002 0.000 0.244 48 V C 2.265 178.377 176.094 0.029 0.000 1.041 48 V CA 2.031 64.353 62.300 0.038 0.000 1.025 48 V CB -0.704 31.143 31.823 0.040 0.000 0.656 48 V HN 0.517 nan 8.190 nan 0.000 0.451 49 D N 0.015 120.433 120.400 0.029 0.000 2.182 49 D HA -0.178 4.461 4.640 -0.002 0.000 0.201 49 D C 2.165 178.477 176.300 0.020 0.000 0.986 49 D CA 1.279 55.293 54.000 0.023 0.000 0.847 49 D CB -0.094 40.719 40.800 0.021 0.000 0.942 49 D HN 0.593 nan 8.370 nan 0.000 0.467 50 E N -0.156 120.058 120.200 0.022 0.000 2.051 50 E HA -0.088 4.260 4.350 -0.002 0.000 0.189 50 E C 2.002 178.613 176.600 0.018 0.000 0.979 50 E CA 0.109 56.521 56.400 0.019 0.000 0.803 50 E CB -0.044 29.669 29.700 0.022 0.000 0.761 50 E HN 0.086 nan 8.360 nan 0.000 0.451 51 L N 0.789 122.024 121.223 0.020 0.000 2.191 51 L HA -0.100 4.239 4.340 -0.002 0.000 0.212 51 L C 1.882 178.760 176.870 0.013 0.000 1.103 51 L CA 1.417 56.267 54.840 0.017 0.000 0.769 51 L CB -0.088 41.982 42.059 0.019 0.000 0.908 51 L HN 0.132 nan 8.230 nan 0.000 0.438 52 M N -0.974 118.635 119.600 0.014 0.000 2.506 52 M HA -0.076 4.403 4.480 -0.002 0.000 0.260 52 M C 1.979 178.285 176.300 0.010 0.000 1.104 52 M CA 0.929 56.235 55.300 0.011 0.000 1.112 52 M CB -0.751 31.857 32.600 0.013 0.000 1.401 52 M HN 0.350 nan 8.290 nan 0.000 0.473 53 K N 0.470 120.877 120.400 0.010 0.000 2.044 53 K HA -0.014 4.305 4.320 -0.002 0.000 0.204 53 K C 1.895 178.500 176.600 0.008 0.000 1.045 53 K CA 1.393 57.685 56.287 0.009 0.000 0.951 53 K CB -0.293 32.212 32.500 0.010 0.000 0.738 53 K HN 0.280 nan 8.250 nan 0.000 0.443 54 G N 1.537 110.342 108.800 0.009 0.000 2.479 54 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.220 54 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.220 54 G C 1.398 176.301 174.900 0.006 0.000 1.115 54 G CA 0.534 45.639 45.100 0.007 0.000 0.757 54 G HN 0.263 nan 8.290 nan 0.000 0.560 55 L N -1.017 120.209 121.223 0.006 0.000 2.554 55 L HA 0.223 4.561 4.340 -0.002 0.000 0.225 55 L C 1.149 178.022 176.870 0.004 0.000 1.104 55 L CA 0.224 55.067 54.840 0.004 0.000 0.866 55 L CB 0.028 42.090 42.059 0.004 0.000 1.047 55 L HN 0.288 nan 8.230 nan 0.000 0.468 56 N N 0.528 119.231 118.700 0.005 0.000 2.783 56 N HA -0.178 4.561 4.740 -0.002 0.000 0.247 56 N C -0.843 174.670 175.510 0.005 0.000 1.089 56 N CA 0.373 53.426 53.050 0.005 0.000 0.690 56 N CB -1.202 37.287 38.487 0.004 0.000 0.991 56 N HN 0.204 nan 8.380 nan 0.000 0.552 57 L N 0.017 121.243 121.223 0.006 0.000 2.322 57 L HA 0.737 5.076 4.340 -0.002 0.000 0.269 57 L C -1.616 175.259 176.870 0.007 0.000 1.012 57 L CA -1.760 53.084 54.840 0.006 0.000 0.815 57 L CB 1.389 43.452 42.059 0.006 0.000 1.295 57 L HN 0.050 nan 8.230 nan 0.000 0.438 58 P HA 0.258 nan 4.420 nan 0.000 0.279 58 P C -1.287 176.019 177.300 0.011 0.000 1.252 58 P CA -0.384 62.721 63.100 0.009 0.000 0.811 58 P CB 1.860 33.565 31.700 0.008 0.000 1.035 59 V N -1.466 118.455 119.914 0.011 0.000 2.443 59 V HA 0.668 4.787 4.120 -0.002 0.000 0.293 59 V C -0.479 175.622 176.094 0.013 0.000 1.021 59 V CA -0.913 61.395 62.300 0.013 0.000 0.848 59 V CB 1.157 32.988 31.823 0.014 0.000 0.998 59 V HN 0.439 nan 8.190 nan 0.000 0.424 60 K N 3.877 124.285 120.400 0.014 0.000 2.376 60 K HA 0.628 4.947 4.320 -0.002 0.000 0.257 60 K C -0.814 175.795 176.600 0.015 0.000 0.939 60 K CA -0.443 55.852 56.287 0.013 0.000 0.809 60 K CB 1.894 34.402 32.500 0.013 0.000 1.121 60 K HN 0.829 nan 8.250 nan 0.000 0.425 61 K N 3.844 124.252 120.400 0.013 0.000 2.483 61 K HA 0.280 4.599 4.320 -0.002 0.000 0.256 61 K C -0.925 175.682 176.600 0.011 0.000 0.961 61 K CA -0.674 55.621 56.287 0.013 0.000 0.873 61 K CB 1.583 34.091 32.500 0.014 0.000 1.107 61 K HN 0.383 nan 8.250 nan 0.000 0.432 62 K N 3.226 123.632 120.400 0.011 0.000 2.127 62 K HA 0.110 4.429 4.320 -0.002 0.000 0.261 62 K C -0.502 176.102 176.600 0.007 0.000 1.129 62 K CA -0.224 56.068 56.287 0.009 0.000 0.993 62 K CB -0.079 32.427 32.500 0.009 0.000 1.410 62 K HN 0.599 nan 8.250 nan 0.000 0.380 63 N N 2.006 120.710 118.700 0.007 0.000 2.726 63 N HA -0.196 4.542 4.740 -0.002 0.000 0.253 63 N C 0.624 176.138 175.510 0.006 0.000 1.059 63 N CA 0.785 53.838 53.050 0.006 0.000 0.701 63 N CB -1.028 37.461 38.487 0.004 0.000 0.899 63 N HN 1.008 nan 8.380 nan 0.000 0.548 64 G N -1.091 107.714 108.800 0.008 0.000 2.284 64 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.247 64 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.247 64 G C 0.047 174.953 174.900 0.011 0.000 1.012 64 G CA 0.486 45.591 45.100 0.009 0.000 0.618 64 G HN 0.375 nan 8.290 nan 0.000 0.521 65 L N 1.293 122.522 121.223 0.011 0.000 2.275 65 L HA 0.506 4.844 4.340 -0.002 0.000 0.288 65 L C 1.044 177.924 176.870 0.017 0.000 1.046 65 L CA -0.910 53.938 54.840 0.013 0.000 0.805 65 L CB 1.512 43.577 42.059 0.011 0.000 1.193 65 L HN 0.231 nan 8.230 nan 0.000 0.426 66 R N 2.707 123.220 120.500 0.021 0.000 2.370 66 R HA 0.225 4.564 4.340 -0.002 0.000 0.309 66 R C -0.764 175.552 176.300 0.027 0.000 1.059 66 R CA -0.514 55.600 56.100 0.023 0.000 0.981 66 R CB 0.764 31.080 30.300 0.026 0.000 0.972 66 R HN 0.424 nan 8.270 nan 0.000 0.437 67 V N 4.977 124.906 119.914 0.025 0.000 2.493 67 V HA 0.007 4.126 4.120 -0.002 0.000 0.292 67 V C 0.249 176.365 176.094 0.037 0.000 1.016 67 V CA 0.707 63.025 62.300 0.030 0.000 1.097 67 V CB 1.223 33.061 31.823 0.025 0.000 0.947 67 V HN 0.797 nan 8.190 nan 0.000 0.479 68 T N 7.945 122.531 114.554 0.053 0.000 3.060 68 T HA 0.334 4.682 4.350 -0.002 0.000 0.367 68 T C -2.499 172.248 174.700 0.080 0.000 1.229 68 T CA -1.066 61.070 62.100 0.060 0.000 1.104 68 T CB 1.241 70.155 68.868 0.077 0.000 1.083 68 T HN 0.414 nan 8.240 nan 0.000 0.524 69 P HA 0.229 nan 4.420 nan 0.000 0.272 69 P C 0.773 178.070 177.300 -0.005 0.000 1.230 69 P CA -0.291 62.839 63.100 0.050 0.000 0.788 69 P CB 0.575 32.290 31.700 0.024 0.000 0.949 70 A N 2.502 125.323 122.820 0.002 0.000 2.024 70 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 70 A C 1.525 179.012 177.584 -0.162 0.000 1.164 70 A CA 2.056 53.980 52.037 -0.188 0.000 0.643 70 A CB -1.223 17.770 19.000 -0.010 0.000 0.806 70 A HN 0.675 nan 8.150 nan 0.000 0.451 71 D N -1.197 119.161 120.400 -0.070 0.000 2.336 71 D HA -0.036 4.602 4.640 -0.002 0.000 0.229 71 D C 1.199 177.468 176.300 -0.051 0.000 1.061 71 D CA 0.615 54.583 54.000 -0.053 0.000 0.875 71 D CB -0.189 40.597 40.800 -0.024 0.000 0.904 71 D HN 0.614 nan 8.370 nan 0.000 0.525 72 Q N -0.880 118.883 119.800 -0.063 0.000 2.157 72 Q HA 0.212 4.551 4.340 -0.002 0.000 0.235 72 Q C 1.493 177.462 176.000 -0.052 0.000 0.803 72 Q CA -0.344 55.434 55.803 -0.041 0.000 0.967 72 Q CB 0.576 29.304 28.738 -0.017 0.000 1.150 72 Q HN 0.089 nan 8.270 nan 0.000 0.482 73 I N 1.774 122.280 120.570 -0.107 0.000 2.286 73 I HA -0.242 3.926 4.170 -0.002 0.000 0.248 73 I C 1.294 177.376 176.117 -0.059 0.000 1.115 73 I CA 1.714 62.954 61.300 -0.100 0.000 1.392 73 I CB 0.060 37.914 38.000 -0.243 0.000 1.065 73 I HN 0.085 nan 8.210 nan 0.000 0.418 74 D N 0.387 120.747 120.400 -0.068 0.000 2.117 74 D HA -0.115 4.524 4.640 -0.002 0.000 0.198 74 D C 2.288 178.574 176.300 -0.023 0.000 0.982 74 D CA 1.179 55.154 54.000 -0.041 0.000 0.828 74 D CB -0.088 40.686 40.800 -0.043 0.000 0.967 74 D HN 0.284 nan 8.370 nan 0.000 0.464 75 I N 1.059 121.617 120.570 -0.020 0.000 2.252 75 I HA -0.168 4.001 4.170 -0.002 0.000 0.245 75 I C 2.526 178.645 176.117 0.005 0.000 1.102 75 I CA 0.713 62.009 61.300 -0.007 0.000 1.385 75 I CB -0.814 37.183 38.000 -0.006 0.000 1.064 75 I HN 0.025 nan 8.210 nan 0.000 0.414 76 I N 0.418 120.992 120.570 0.006 0.000 2.252 76 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 76 I C 2.444 178.580 176.117 0.032 0.000 1.102 76 I CA 1.317 62.631 61.300 0.023 0.000 1.385 76 I CB -0.516 37.498 38.000 0.024 0.000 1.064 76 I HN 0.190 nan 8.210 nan 0.000 0.414 77 T N 0.476 115.045 114.554 0.024 0.000 2.788 77 T HA -0.124 4.225 4.350 -0.002 0.000 0.268 77 T C 1.893 176.606 174.700 0.021 0.000 1.044 77 T CA 1.497 63.614 62.100 0.029 0.000 1.139 77 T CB -0.628 68.248 68.868 0.012 0.000 0.867 77 T HN 0.586 nan 8.240 nan 0.000 0.454 78 G N 1.036 109.842 108.800 0.010 0.000 2.421 78 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.216 78 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.216 78 G C 1.824 176.739 174.900 0.026 0.000 1.171 78 G CA 0.922 46.027 45.100 0.008 0.000 0.775 78 G HN 0.574 nan 8.290 nan 0.000 0.543 79 A N 0.237 123.077 122.820 0.035 0.000 1.898 79 A HA 0.162 4.481 4.320 -0.002 0.000 0.216 79 A C 2.446 180.076 177.584 0.077 0.000 1.181 79 A CA 1.295 53.361 52.037 0.048 0.000 0.620 79 A CB -0.321 18.706 19.000 0.045 0.000 0.819 79 A HN 0.353 nan 8.150 nan 0.000 0.442 80 L N -1.388 119.891 121.223 0.093 0.000 2.071 80 L HA 0.017 4.356 4.340 -0.002 0.000 0.201 80 L C 2.991 179.983 176.870 0.202 0.000 1.076 80 L CA 0.954 55.886 54.840 0.154 0.000 0.755 80 L CB -0.578 41.553 42.059 0.121 0.000 0.915 80 L HN 0.368 nan 8.230 nan 0.000 0.445 81 A N -0.177 122.720 122.820 0.129 0.000 2.066 81 A HA 0.059 4.377 4.320 -0.002 0.000 0.218 81 A C 2.049 179.680 177.584 0.078 0.000 1.157 81 A CA 1.439 53.545 52.037 0.115 0.000 0.670 81 A CB -0.698 18.327 19.000 0.041 0.000 0.804 81 A HN 0.461 nan 8.150 nan 0.000 0.453 82 G N -1.411 107.422 108.800 0.055 0.000 2.651 82 G HA2 0.140 4.099 3.960 -0.002 0.000 0.226 82 G HA3 0.140 4.099 3.960 -0.002 0.000 0.226 82 G C 1.427 176.347 174.900 0.033 0.000 1.542 82 G CA 1.074 46.191 45.100 0.028 0.000 0.868 82 G HN 0.279 nan 8.290 nan 0.000 0.588 83 T N 2.196 116.770 114.554 0.033 0.000 2.607 83 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 83 T C 2.744 177.457 174.700 0.021 0.000 1.049 83 T CA 2.205 64.323 62.100 0.029 0.000 1.162 83 T CB -0.629 68.259 68.868 0.033 0.000 0.863 83 T HN 0.377 nan 8.240 nan 0.000 0.424 84 A N 1.933 124.769 122.820 0.026 0.000 1.877 84 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 84 A C 2.292 179.729 177.584 -0.246 0.000 1.186 84 A CA 1.850 53.852 52.037 -0.057 0.000 0.620 84 A CB -0.924 18.091 19.000 0.025 0.000 0.822 84 A HN 0.577 nan 8.150 nan 0.000 0.443 85 N N -0.635 117.983 118.700 -0.137 0.000 2.084 85 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 85 N C 1.504 176.995 175.510 -0.031 0.000 1.030 85 N CA 1.667 54.665 53.050 -0.086 0.000 0.849 85 N CB -0.089 38.530 38.487 0.221 0.000 1.012 85 N HN 0.206 nan 8.380 nan 0.000 0.423 86 K N 0.260 120.662 120.400 0.003 0.000 2.288 86 K HA 0.060 4.378 4.320 -0.002 0.000 0.201 86 K C 1.939 178.547 176.600 0.013 0.000 1.048 86 K CA 0.746 57.039 56.287 0.010 0.000 0.956 86 K CB -0.588 31.915 32.500 0.005 0.000 0.746 86 K HN 0.163 nan 8.250 nan 0.000 0.461 87 T N 1.016 115.584 114.554 0.024 0.000 2.777 87 T HA -0.028 4.321 4.350 -0.002 0.000 0.266 87 T C 1.657 176.467 174.700 0.183 0.000 1.040 87 T CA 0.965 63.122 62.100 0.095 0.000 1.141 87 T CB -0.133 68.809 68.868 0.124 0.000 0.868 87 T HN 0.077 nan 8.240 nan 0.000 0.444 88 L N 0.471 121.755 121.223 0.102 0.000 2.093 88 L HA 0.016 4.355 4.340 -0.002 0.000 0.208 88 L C 2.374 179.324 176.870 0.134 0.000 1.085 88 L CA 0.921 55.859 54.840 0.162 0.000 0.755 88 L CB -0.540 41.577 42.059 0.096 0.000 0.904 88 L HN 0.259 nan 8.230 nan 0.000 0.435 89 L N -0.492 120.779 121.223 0.081 0.000 2.141 89 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 89 L C 2.829 179.703 176.870 0.007 0.000 1.094 89 L CA 0.960 55.840 54.840 0.066 0.000 0.763 89 L CB -0.696 41.392 42.059 0.049 0.000 0.908 89 L HN 0.238 nan 8.230 nan 0.000 0.437 90 A N -0.605 122.190 122.820 -0.042 0.000 1.897 90 A HA -0.192 4.127 4.320 -0.002 0.000 0.215 90 A C 1.887 179.309 177.584 -0.270 0.000 1.181 90 A CA 1.077 53.021 52.037 -0.155 0.000 0.620 90 A CB -0.792 18.082 19.000 -0.209 0.000 0.821 90 A HN 0.468 nan 8.150 nan 0.000 0.443 91 W N -0.166 120.931 121.300 -0.338 0.000 2.388 91 W HA -0.006 4.653 4.660 -0.001 0.000 0.294 91 W C 2.757 178.937 176.519 -0.565 0.000 1.212 91 W CA 1.439 58.414 57.345 -0.617 0.000 1.271 91 W CB -0.208 28.473 29.460 -1.300 0.000 1.126 91 W HN 0.376 nan 8.180 nan 0.000 0.535 92 A N 0.309 123.010 122.820 -0.198 0.000 1.902 92 A HA -0.244 4.074 4.320 -0.002 0.000 0.217 92 A C 1.902 179.568 177.584 0.137 0.000 1.181 92 A CA 2.172 54.308 52.037 0.165 0.000 0.623 92 A CB -0.766 18.401 19.000 0.278 0.000 0.818 92 A HN 0.160 nan 8.150 nan 0.000 0.443 93 K N 0.447 120.871 120.400 0.041 0.000 2.057 93 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 93 K C 1.997 178.590 176.600 -0.012 0.000 1.049 93 K CA 2.085 58.382 56.287 0.017 0.000 0.931 93 K CB -0.331 32.154 32.500 -0.026 0.000 0.714 93 K HN 0.451 nan 8.250 nan 0.000 0.440 94 K N -0.738 119.621 120.400 -0.069 0.000 2.152 94 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 94 K C 0.714 177.228 176.600 -0.144 0.000 1.048 94 K CA 1.701 57.903 56.287 -0.141 0.000 0.933 94 K CB -0.155 32.201 32.500 -0.240 0.000 0.721 94 K HN 0.336 nan 8.250 nan 0.000 0.447 95 H N 0.030 119.123 119.070 0.039 0.000 2.537 95 H HA 0.134 4.689 4.556 -0.002 0.000 0.295 95 H C -0.406 174.982 175.328 0.100 0.000 1.054 95 H CA 0.039 56.155 56.048 0.112 0.000 1.156 95 H CB 0.603 30.501 29.762 0.227 0.000 1.468 95 H HN 0.177 nan 8.280 nan 0.000 0.551 96 Q N -0.568 119.300 119.800 0.114 0.000 2.494 96 Q HA -0.147 4.192 4.340 -0.002 0.000 0.266 96 Q C -0.742 175.326 176.000 0.114 0.000 1.053 96 Q CA 0.471 56.326 55.803 0.087 0.000 1.029 96 Q CB -1.487 27.290 28.738 0.065 0.000 1.423 96 Q HN 0.419 nan 8.270 nan 0.000 0.516 97 I N 0.412 121.076 120.570 0.157 0.000 2.325 97 I HA 0.435 4.603 4.170 -0.002 0.000 0.291 97 I C 0.749 176.947 176.117 0.134 0.000 1.019 97 I CA -0.641 60.754 61.300 0.157 0.000 1.302 97 I CB 0.900 39.034 38.000 0.225 0.000 1.401 97 I HN 0.198 nan 8.210 nan 0.000 0.485 98 A N 6.480 129.365 122.820 0.109 0.000 2.437 98 A HA 0.646 4.965 4.320 -0.002 0.000 0.303 98 A C 0.404 178.121 177.584 0.222 0.000 1.324 98 A CA -0.253 51.869 52.037 0.141 0.000 0.983 98 A CB -0.229 18.802 19.000 0.052 0.000 1.142 98 A HN 0.837 nan 8.150 nan 0.000 0.541 99 A N 2.186 125.133 122.820 0.213 0.000 2.350 99 A HA 0.819 5.138 4.320 -0.002 0.000 0.318 99 A C -0.704 176.971 177.584 0.152 0.000 1.132 99 A CA -0.561 51.594 52.037 0.196 0.000 0.811 99 A CB 1.519 20.618 19.000 0.166 0.000 1.313 99 A HN 1.062 nan 8.150 nan 0.000 0.454 100 V N 0.584 120.555 119.914 0.094 0.000 2.569 100 V HA 0.567 4.686 4.120 -0.002 0.000 0.301 100 V C 0.597 176.713 176.094 0.037 0.000 1.044 100 V CA -0.263 62.041 62.300 0.005 0.000 0.874 100 V CB 1.618 33.364 31.823 -0.128 0.000 1.002 100 V HN 1.281 nan 8.190 nan 0.000 0.424 101 G N 4.822 113.647 108.800 0.042 0.000 2.390 101 G HA2 0.672 4.631 3.960 -0.002 0.000 0.270 101 G HA3 0.672 4.631 3.960 -0.002 0.000 0.270 101 G C -0.863 174.081 174.900 0.074 0.000 1.211 101 G CA -0.142 45.002 45.100 0.074 0.000 0.842 101 G HN 0.568 nan 8.290 nan 0.000 0.519 102 L N 0.571 121.861 121.223 0.112 0.000 2.409 102 L HA 0.665 5.004 4.340 -0.002 0.000 0.255 102 L C -0.477 176.533 176.870 0.234 0.000 1.027 102 L CA -1.144 53.786 54.840 0.151 0.000 0.834 102 L CB 2.427 44.546 42.059 0.100 0.000 1.426 102 L HN 0.728 nan 8.230 nan 0.000 0.411 103 F N -1.257 118.692 119.950 -0.002 0.000 2.639 103 F HA 0.560 5.086 4.527 -0.002 0.000 0.339 103 F C 0.605 176.392 175.800 -0.022 0.000 1.071 103 F CA -1.151 56.841 58.000 -0.014 0.000 0.994 103 F CB 1.055 40.053 39.000 -0.003 0.000 1.341 103 F HN 0.263 nan 8.300 nan 0.000 0.498 104 L N 1.416 122.380 121.223 -0.431 0.000 2.127 104 L HA -0.070 4.269 4.340 -0.002 0.000 0.211 104 L C 2.354 178.827 176.870 -0.663 0.000 1.089 104 L CA 1.556 56.113 54.840 -0.473 0.000 0.757 104 L CB -1.044 40.815 42.059 -0.334 0.000 0.899 104 L HN 1.023 nan 8.230 nan 0.000 0.434 105 G N -1.242 106.703 108.800 -1.425 0.000 2.572 105 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.216 105 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.216 105 G C 0.384 175.106 174.900 -0.296 0.000 1.133 105 G CA -0.115 44.475 45.100 -0.849 0.000 0.791 105 G HN 0.237 nan 8.290 nan 0.000 0.538 106 D N 0.864 121.182 120.400 -0.138 0.000 2.434 106 D HA 0.312 4.951 4.640 -0.002 0.000 0.252 106 D C 1.460 177.757 176.300 -0.006 0.000 1.185 106 D CA 1.161 55.209 54.000 0.081 0.000 0.886 106 D CB 0.775 41.672 40.800 0.162 0.000 1.148 106 D HN 0.251 nan 8.370 nan 0.000 0.483 107 G N 3.424 112.228 108.800 0.007 0.000 2.187 107 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.261 107 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.261 107 G C 0.302 175.183 174.900 -0.033 0.000 1.000 107 G CA 0.255 45.349 45.100 -0.010 0.000 0.718 107 G HN 0.684 nan 8.290 nan 0.000 0.519 108 D N -1.134 119.232 120.400 -0.057 0.000 2.751 108 D HA -0.207 4.432 4.640 -0.002 0.000 0.233 108 D C 1.466 177.717 176.300 -0.081 0.000 1.149 108 D CA 1.589 55.542 54.000 -0.078 0.000 0.682 108 D CB -1.315 39.456 40.800 -0.049 0.000 1.068 108 D HN 0.659 nan 8.370 nan 0.000 0.429 109 S N -1.334 114.310 115.700 -0.094 0.000 2.365 109 S HA -0.144 4.325 4.470 -0.002 0.000 0.225 109 S C 0.864 175.412 174.600 -0.087 0.000 1.039 109 S CA 1.298 59.450 58.200 -0.081 0.000 1.033 109 S CB 0.414 63.563 63.200 -0.084 0.000 0.887 109 S HN 0.208 nan 8.310 nan 0.000 0.447 110 V N 2.855 122.697 119.914 -0.120 0.000 2.525 110 V HA 0.411 4.530 4.120 -0.002 0.000 0.299 110 V C -0.773 175.252 176.094 -0.115 0.000 1.034 110 V CA -1.076 61.160 62.300 -0.107 0.000 0.863 110 V CB 1.990 33.746 31.823 -0.112 0.000 0.999 110 V HN 0.163 nan 8.190 nan 0.000 0.423 111 K N 3.441 123.791 120.400 -0.083 0.000 2.350 111 K HA 0.556 4.874 4.320 -0.002 0.000 0.279 111 K C -0.637 175.919 176.600 -0.072 0.000 1.027 111 K CA -0.105 56.138 56.287 -0.074 0.000 0.969 111 K CB 1.698 34.166 32.500 -0.053 0.000 0.954 111 K HN 0.421 nan 8.250 nan 0.000 0.474 112 V N 2.106 121.977 119.914 -0.072 0.000 2.709 112 V HA 0.436 4.555 4.120 -0.002 0.000 0.308 112 V C -0.089 175.978 176.094 -0.045 0.000 1.062 112 V CA -0.835 61.429 62.300 -0.060 0.000 0.901 112 V CB 2.129 33.910 31.823 -0.070 0.000 1.003 112 V HN 0.993 nan 8.190 nan 0.000 0.425 113 T N 0.475 115.006 114.554 -0.039 0.000 2.883 113 T HA 0.551 4.900 4.350 -0.002 0.000 0.296 113 T C -0.625 174.050 174.700 -0.042 0.000 1.117 113 T CA -0.770 61.307 62.100 -0.038 0.000 1.006 113 T CB 1.897 70.744 68.868 -0.034 0.000 1.191 113 T HN 0.662 nan 8.240 nan 0.000 0.508 114 Q N 0.781 120.548 119.800 -0.054 0.000 2.271 114 Q HA 0.186 4.525 4.340 -0.002 0.000 0.273 114 Q C 0.483 176.456 176.000 -0.045 0.000 1.051 114 Q CA -0.584 55.180 55.803 -0.065 0.000 0.901 114 Q CB 0.770 29.450 28.738 -0.097 0.000 1.174 114 Q HN 0.690 nan 8.270 nan 0.000 0.385 115 L N 4.194 125.397 121.223 -0.035 0.000 2.044 115 L HA 0.141 4.479 4.340 -0.002 0.000 0.205 115 L C -0.231 176.626 176.870 -0.022 0.000 1.075 115 L CA 1.944 56.770 54.840 -0.024 0.000 0.747 115 L CB 0.214 42.263 42.059 -0.016 0.000 0.903 115 L HN 0.853 nan 8.230 nan 0.000 0.435 116 D N -2.034 118.353 120.400 -0.022 0.000 2.937 116 D HA 0.094 4.733 4.640 -0.002 0.000 0.215 116 D C 0.495 176.784 176.300 -0.019 0.000 1.274 116 D CA 0.113 54.102 54.000 -0.017 0.000 0.869 116 D CB 0.993 41.788 40.800 -0.009 0.000 1.675 116 D HN 0.360 nan 8.370 nan 0.000 0.538 117 E N 2.060 122.248 120.200 -0.019 0.000 2.267 117 E HA -0.204 4.144 4.350 -0.002 0.000 0.197 117 E C 0.658 177.257 176.600 -0.002 0.000 0.998 117 E CA 1.003 57.393 56.400 -0.017 0.000 0.830 117 E CB 0.013 29.704 29.700 -0.015 0.000 0.751 117 E HN 0.586 nan 8.360 nan 0.000 0.491 118 E N 0.561 120.761 120.200 -0.000 0.000 2.338 118 E HA -0.057 4.292 4.350 -0.002 0.000 0.197 118 E C 1.904 178.511 176.600 0.012 0.000 1.007 118 E CA 0.614 57.018 56.400 0.006 0.000 0.849 118 E CB 0.045 29.747 29.700 0.004 0.000 0.774 118 E HN 0.420 nan 8.360 nan 0.000 0.506 119 L N -0.728 120.502 121.223 0.011 0.000 2.513 119 L HA 0.171 4.510 4.340 -0.002 0.000 0.222 119 L C 1.341 178.234 176.870 0.038 0.000 1.096 119 L CA 0.259 55.111 54.840 0.020 0.000 0.857 119 L CB -0.063 42.005 42.059 0.014 0.000 1.026 119 L HN 0.195 nan 8.230 nan 0.000 0.469 120 G N 0.153 108.975 108.800 0.036 0.000 2.498 120 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.251 120 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.251 120 G C 0.050 174.988 174.900 0.062 0.000 1.170 120 G CA -0.213 44.936 45.100 0.082 0.000 0.944 120 G HN 0.371 nan 8.290 nan 0.000 0.567 121 H N 0.677 119.754 119.070 0.011 0.000 2.983 121 H HA 0.368 4.923 4.556 -0.002 0.000 0.222 121 H C 0.075 175.412 175.328 0.014 0.000 1.828 121 H CA 0.393 56.449 56.048 0.014 0.000 1.309 121 H CB -0.355 29.418 29.762 0.019 0.000 1.644 121 H HN 0.255 nan 8.280 nan 0.000 0.561 122 V N 1.042 120.993 119.914 0.061 0.000 2.435 122 V HA 0.362 4.481 4.120 -0.002 0.000 0.290 122 V C 0.848 176.948 176.094 0.009 0.000 1.030 122 V CA -0.803 61.520 62.300 0.039 0.000 0.881 122 V CB 1.764 33.602 31.823 0.027 0.000 0.983 122 V HN 0.577 nan 8.190 nan 0.000 0.445 123 G N 3.328 112.134 108.800 0.009 0.000 2.410 123 G HA2 0.592 4.551 3.960 -0.002 0.000 0.330 123 G HA3 0.592 4.551 3.960 -0.002 0.000 0.330 123 G C -1.197 173.693 174.900 -0.017 0.000 1.142 123 G CA -0.592 44.502 45.100 -0.010 0.000 0.902 123 G HN 0.606 nan 8.290 nan 0.000 0.491 124 L N 1.887 123.095 121.223 -0.025 0.000 2.265 124 L HA 0.755 5.094 4.340 -0.002 0.000 0.289 124 L C 0.423 177.273 176.870 -0.033 0.000 1.033 124 L CA -0.744 54.080 54.840 -0.025 0.000 0.814 124 L CB 0.795 42.839 42.059 -0.025 0.000 1.203 124 L HN 0.620 nan 8.230 nan 0.000 0.423 125 A N 5.433 128.233 122.820 -0.034 0.000 2.301 125 A HA 0.770 5.089 4.320 -0.002 0.000 0.312 125 A C -0.496 177.064 177.584 -0.040 0.000 1.182 125 A CA -0.397 51.614 52.037 -0.044 0.000 0.826 125 A CB 0.589 19.561 19.000 -0.048 0.000 1.134 125 A HN 0.811 nan 8.150 nan 0.000 0.501 126 Q N 1.281 121.055 119.800 -0.044 0.000 2.456 126 Q HA 0.399 4.738 4.340 -0.002 0.000 0.284 126 Q C -2.791 173.184 176.000 -0.042 0.000 1.061 126 Q CA -2.181 53.599 55.803 -0.038 0.000 0.799 126 Q CB 2.142 30.861 28.738 -0.033 0.000 1.445 126 Q HN 0.440 nan 8.270 nan 0.000 0.411 127 P HA -0.055 nan 4.420 nan 0.000 0.263 127 P C -0.561 176.716 177.300 -0.039 0.000 1.175 127 P CA 0.519 63.597 63.100 -0.036 0.000 0.761 127 P CB 0.530 32.213 31.700 -0.028 0.000 0.794 128 G N 1.069 109.843 108.800 -0.043 0.000 3.286 128 G HA2 0.431 4.390 3.960 -0.002 0.000 0.166 128 G HA3 0.431 4.390 3.960 -0.002 0.000 0.166 128 G C -0.782 174.097 174.900 -0.035 0.000 1.155 128 G CA -0.248 44.826 45.100 -0.044 0.000 0.871 128 G HN 0.486 nan 8.290 nan 0.000 0.637 129 S N 1.019 116.698 115.700 -0.035 0.000 2.462 129 S HA 0.537 5.006 4.470 -0.002 0.000 0.294 129 S C -1.660 172.926 174.600 -0.023 0.000 1.144 129 S CA -1.502 56.683 58.200 -0.025 0.000 1.088 129 S CB 2.011 65.198 63.200 -0.021 0.000 1.009 129 S HN 0.291 nan 8.310 nan 0.000 0.484 130 P HA 0.146 nan 4.420 nan 0.000 0.255 130 P C 0.598 177.895 177.300 -0.006 0.000 1.248 130 P CA 0.034 63.127 63.100 -0.013 0.000 0.807 130 P CB 0.221 31.915 31.700 -0.010 0.000 1.150 131 K N 0.053 120.450 120.400 -0.005 0.000 2.009 131 K HA -0.160 4.159 4.320 -0.002 0.000 0.210 131 K C 2.069 178.671 176.600 0.004 0.000 1.049 131 K CA 1.247 57.534 56.287 0.001 0.000 0.929 131 K CB -0.853 31.646 32.500 -0.000 0.000 0.714 131 K HN 0.090 nan 8.250 nan 0.000 0.440 132 L N 1.555 122.778 121.223 0.000 0.000 1.989 132 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 132 L C 2.063 178.938 176.870 0.008 0.000 1.071 132 L CA 1.629 56.470 54.840 0.002 0.000 0.749 132 L CB -0.411 41.646 42.059 -0.002 0.000 0.890 132 L HN 0.154 nan 8.230 nan 0.000 0.431 133 I N -0.002 120.572 120.570 0.005 0.000 2.286 133 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 133 I C 2.290 178.422 176.117 0.025 0.000 1.115 133 I CA 1.560 62.868 61.300 0.013 0.000 1.392 133 I CB -1.389 36.612 38.000 0.002 0.000 1.065 133 I HN 0.494 nan 8.210 nan 0.000 0.418 134 N N -0.093 118.619 118.700 0.019 0.000 2.166 134 N HA -0.180 4.558 4.740 -0.002 0.000 0.186 134 N C 2.032 177.564 175.510 0.037 0.000 1.019 134 N CA 1.392 54.456 53.050 0.024 0.000 0.856 134 N CB 0.024 38.520 38.487 0.015 0.000 0.993 134 N HN 0.215 nan 8.380 nan 0.000 0.426 135 S N 0.893 116.616 115.700 0.038 0.000 2.368 135 S HA 0.007 4.475 4.470 -0.002 0.000 0.224 135 S C 1.928 176.583 174.600 0.093 0.000 1.029 135 S CA 0.638 58.870 58.200 0.053 0.000 0.988 135 S CB -0.177 63.047 63.200 0.041 0.000 0.838 135 S HN 0.204 nan 8.310 nan 0.000 0.462 136 L N 0.931 122.211 121.223 0.095 0.000 2.046 136 L HA -0.074 4.264 4.340 -0.002 0.000 0.208 136 L C 2.453 179.453 176.870 0.217 0.000 1.077 136 L CA 1.109 56.055 54.840 0.177 0.000 0.747 136 L CB -0.510 41.600 42.059 0.085 0.000 0.896 136 L HN 0.349 nan 8.230 nan 0.000 0.432 137 L N -0.842 120.452 121.223 0.119 0.000 2.056 137 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 137 L C 2.652 179.561 176.870 0.064 0.000 1.078 137 L CA 0.929 55.821 54.840 0.086 0.000 0.749 137 L CB -0.519 41.571 42.059 0.052 0.000 0.901 137 L HN 0.243 nan 8.230 nan 0.000 0.433 138 E N 0.276 120.513 120.200 0.061 0.000 2.204 138 E HA -0.169 4.179 4.350 -0.002 0.000 0.195 138 E C 1.313 177.934 176.600 0.034 0.000 0.990 138 E CA 1.004 57.428 56.400 0.040 0.000 0.821 138 E CB -0.306 29.417 29.700 0.038 0.000 0.750 138 E HN 0.592 nan 8.360 nan 0.000 0.477 139 N N -0.800 117.941 118.700 0.069 0.000 2.322 139 N HA 0.083 4.822 4.740 -0.002 0.000 0.194 139 N C 0.646 176.066 175.510 -0.152 0.000 1.126 139 N CA 0.381 53.450 53.050 0.032 0.000 0.845 139 N CB 0.852 39.456 38.487 0.195 0.000 0.976 139 N HN 0.158 nan 8.380 nan 0.000 0.475 140 G N 0.044 108.783 108.800 -0.102 0.000 2.132 140 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.234 140 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.234 140 G C -0.487 174.274 174.900 -0.233 0.000 0.989 140 G CA -0.199 44.794 45.100 -0.179 0.000 0.676 140 G HN 0.309 nan 8.290 nan 0.000 0.522 141 Y N -1.356 118.959 120.300 0.025 0.000 2.376 141 Y HA 0.655 5.204 4.550 -0.002 0.000 0.325 141 Y C 0.456 176.373 175.900 0.029 0.000 1.199 141 Y CA -1.254 56.864 58.100 0.030 0.000 1.206 141 Y CB 1.507 39.985 38.460 0.030 0.000 1.229 141 Y HN 0.150 nan 8.280 nan 0.000 0.480 142 L N 5.603 126.953 121.223 0.211 0.000 2.272 142 L HA 0.563 4.902 4.340 -0.002 0.000 0.284 142 L C -2.912 174.029 176.870 0.119 0.000 1.045 142 L CA -2.749 52.165 54.840 0.124 0.000 0.842 142 L CB 0.499 42.617 42.059 0.098 0.000 1.224 142 L HN 0.287 nan 8.230 nan 0.000 0.430 143 P HA 0.187 nan 4.420 nan 0.000 0.276 143 P C -1.185 176.153 177.300 0.062 0.000 1.235 143 P CA -0.076 63.063 63.100 0.066 0.000 0.772 143 P CB 1.096 32.821 31.700 0.043 0.000 0.871 144 V N 5.108 125.074 119.914 0.087 0.000 2.349 144 V HA 0.227 4.346 4.120 -0.002 0.000 0.284 144 V C -0.092 176.092 176.094 0.149 0.000 1.014 144 V CA -0.577 61.798 62.300 0.126 0.000 0.826 144 V CB 1.782 33.698 31.823 0.154 0.000 1.009 144 V HN 0.218 nan 8.190 nan 0.000 0.431 145 V N 4.107 124.084 119.914 0.104 0.000 2.398 145 V HA 0.558 4.676 4.120 -0.002 0.000 0.286 145 V C 0.585 176.586 176.094 -0.155 0.000 1.026 145 V CA -0.438 61.882 62.300 0.032 0.000 0.868 145 V CB 1.813 33.627 31.823 -0.016 0.000 0.982 145 V HN 0.930 nan 8.190 nan 0.000 0.443 146 S N 2.805 118.418 115.700 -0.146 0.000 2.681 146 S HA 0.291 4.760 4.470 -0.002 0.000 0.270 146 S C 0.892 175.367 174.600 -0.209 0.000 1.209 146 S CA 0.081 58.020 58.200 -0.434 0.000 0.988 146 S CB 1.358 64.543 63.200 -0.024 0.000 1.006 146 S HN 1.062 nan 8.310 nan 0.000 0.558 147 S N -0.263 115.330 115.700 -0.179 0.000 2.614 147 S HA 0.302 4.771 4.470 -0.002 0.000 0.230 147 S C 0.269 174.867 174.600 -0.003 0.000 0.952 147 S CA -0.635 57.514 58.200 -0.084 0.000 0.949 147 S CB -0.570 62.583 63.200 -0.079 0.000 0.786 147 S HN 0.583 nan 8.310 nan 0.000 0.478 148 I N 2.512 123.129 120.570 0.078 0.000 2.472 148 I HA 0.619 4.788 4.170 -0.002 0.000 0.290 148 I C 1.016 177.229 176.117 0.159 0.000 1.016 148 I CA -0.079 61.321 61.300 0.165 0.000 1.348 148 I CB 0.715 38.868 38.000 0.256 0.000 1.417 148 I HN 0.377 nan 8.210 nan 0.000 0.521 149 G N 4.194 113.041 108.800 0.079 0.000 3.105 149 G HA2 0.677 4.636 3.960 -0.002 0.000 0.277 149 G HA3 0.677 4.636 3.960 -0.002 0.000 0.277 149 G C -1.562 173.358 174.900 0.034 0.000 1.375 149 G CA -0.502 44.517 45.100 -0.134 0.000 0.962 149 G HN 0.461 nan 8.290 nan 0.000 0.541 150 V N -0.195 119.687 119.914 -0.054 0.000 2.969 150 V HA 0.680 4.799 4.120 -0.002 0.000 0.304 150 V C 0.172 176.267 176.094 0.001 0.000 1.192 150 V CA 0.088 62.424 62.300 0.060 0.000 0.962 150 V CB 1.873 33.804 31.823 0.181 0.000 1.045 150 V HN 1.413 nan 8.190 nan 0.000 0.428 151 T N 1.295 115.859 114.554 0.018 0.000 2.816 151 T HA 0.276 4.624 4.350 -0.002 0.000 0.282 151 T C 0.706 175.408 174.700 0.004 0.000 0.993 151 T CA 0.006 62.103 62.100 -0.004 0.000 0.994 151 T CB 0.843 69.705 68.868 -0.010 0.000 1.025 151 T HN 0.683 nan 8.240 nan 0.000 0.529 152 D N 0.543 120.939 120.400 -0.006 0.000 2.263 152 D HA -0.064 4.575 4.640 -0.002 0.000 0.208 152 D C 1.534 177.839 176.300 0.008 0.000 0.971 152 D CA 1.077 55.077 54.000 -0.000 0.000 0.867 152 D CB 0.003 40.799 40.800 -0.007 0.000 0.929 152 D HN 0.681 nan 8.370 nan 0.000 0.492 153 E N -0.592 119.613 120.200 0.008 0.000 2.502 153 E HA 0.221 4.570 4.350 -0.002 0.000 0.194 153 E C 1.342 177.958 176.600 0.027 0.000 1.062 153 E CA 0.450 56.858 56.400 0.013 0.000 0.867 153 E CB 0.163 29.866 29.700 0.006 0.000 0.888 153 E HN 0.239 nan 8.360 nan 0.000 0.510 154 G N 0.408 109.231 108.800 0.038 0.000 2.131 154 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.223 154 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.223 154 G C -0.164 174.782 174.900 0.077 0.000 0.990 154 G CA -0.393 44.742 45.100 0.057 0.000 0.671 154 G HN 0.077 nan 8.290 nan 0.000 0.521 155 Q N 0.071 119.918 119.800 0.078 0.000 2.278 155 Q HA 0.543 4.882 4.340 -0.002 0.000 0.257 155 Q C 0.910 177.004 176.000 0.156 0.000 0.928 155 Q CA -0.421 55.457 55.803 0.126 0.000 0.932 155 Q CB 1.492 30.280 28.738 0.083 0.000 1.221 155 Q HN 0.498 nan 8.270 nan 0.000 0.434 156 L N 2.905 124.248 121.223 0.201 0.000 2.456 156 L HA 0.240 4.579 4.340 -0.002 0.000 0.272 156 L C 0.235 177.248 176.870 0.238 0.000 1.189 156 L CA 0.325 55.285 54.840 0.199 0.000 0.846 156 L CB 0.283 42.428 42.059 0.143 0.000 1.111 156 L HN 0.347 nan 8.230 nan 0.000 0.475 157 M N 2.958 122.658 119.600 0.167 0.000 2.457 157 M HA 0.268 4.747 4.480 -0.002 0.000 0.300 157 M C -0.832 175.529 176.300 0.102 0.000 1.141 157 M CA -0.821 54.556 55.300 0.129 0.000 0.901 157 M CB 1.766 34.400 32.600 0.057 0.000 1.687 157 M HN 0.386 nan 8.290 nan 0.000 0.449 158 N N 2.296 121.051 118.700 0.092 0.000 2.439 158 N HA 0.463 5.202 4.740 -0.002 0.000 0.249 158 N C -1.717 173.816 175.510 0.038 0.000 1.003 158 N CA -0.172 52.917 53.050 0.066 0.000 0.942 158 N CB 0.776 39.302 38.487 0.065 0.000 1.115 158 N HN 0.425 nan 8.380 nan 0.000 0.505 159 V N 3.765 123.692 119.914 0.020 0.000 2.483 159 V HA 0.300 4.419 4.120 -0.002 0.000 0.295 159 V C 0.626 176.718 176.094 -0.003 0.000 1.035 159 V CA -1.196 61.103 62.300 -0.000 0.000 0.896 159 V CB 1.334 33.144 31.823 -0.022 0.000 0.986 159 V HN 0.709 nan 8.190 nan 0.000 0.447 160 N N 3.011 121.710 118.700 -0.002 0.000 2.447 160 N HA 0.037 4.775 4.740 -0.002 0.000 0.263 160 N C 1.194 176.696 175.510 -0.014 0.000 1.226 160 N CA 0.591 53.640 53.050 -0.001 0.000 0.906 160 N CB 1.789 40.277 38.487 0.002 0.000 1.060 160 N HN 0.840 nan 8.380 nan 0.000 0.468 161 A N 4.213 127.024 122.820 -0.015 0.000 1.986 161 A HA -0.198 4.120 4.320 -0.002 0.000 0.220 161 A C 1.573 179.138 177.584 -0.032 0.000 1.171 161 A CA 1.548 53.564 52.037 -0.035 0.000 0.640 161 A CB -0.173 18.809 19.000 -0.030 0.000 0.811 161 A HN 0.785 nan 8.150 nan 0.000 0.451 162 D N -0.403 119.987 120.400 -0.017 0.000 2.117 162 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 162 D C 2.188 178.474 176.300 -0.023 0.000 0.987 162 D CA 1.506 55.496 54.000 -0.017 0.000 0.829 162 D CB -0.409 40.387 40.800 -0.006 0.000 0.961 162 D HN 0.665 nan 8.370 nan 0.000 0.460 163 Q N 0.281 120.068 119.800 -0.022 0.000 2.172 163 Q HA 0.024 4.362 4.340 -0.002 0.000 0.200 163 Q C 2.179 178.159 176.000 -0.035 0.000 0.964 163 Q CA 1.083 56.871 55.803 -0.025 0.000 0.855 163 Q CB -0.014 28.712 28.738 -0.020 0.000 0.918 163 Q HN 0.192 nan 8.270 nan 0.000 0.444 164 A N 1.351 124.145 122.820 -0.042 0.000 1.898 164 A HA -0.083 4.235 4.320 -0.002 0.000 0.216 164 A C 2.332 179.881 177.584 -0.058 0.000 1.181 164 A CA 1.474 53.477 52.037 -0.057 0.000 0.620 164 A CB -0.741 18.217 19.000 -0.070 0.000 0.819 164 A HN 0.375 nan 8.150 nan 0.000 0.442 165 A N -0.994 121.793 122.820 -0.054 0.000 1.883 165 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 165 A C 2.319 179.876 177.584 -0.045 0.000 1.186 165 A CA 2.388 54.393 52.037 -0.053 0.000 0.624 165 A CB -1.330 17.640 19.000 -0.051 0.000 0.822 165 A HN 0.416 nan 8.150 nan 0.000 0.444 166 T N 0.107 114.639 114.554 -0.037 0.000 2.746 166 T HA -0.011 4.338 4.350 -0.002 0.000 0.267 166 T C 2.218 176.898 174.700 -0.033 0.000 1.039 166 T CA 1.592 63.673 62.100 -0.031 0.000 1.142 166 T CB -0.437 68.416 68.868 -0.025 0.000 0.866 166 T HN 0.604 nan 8.240 nan 0.000 0.444 167 A N 1.112 123.910 122.820 -0.037 0.000 1.902 167 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 167 A C 2.211 179.770 177.584 -0.042 0.000 1.181 167 A CA 1.275 53.289 52.037 -0.039 0.000 0.623 167 A CB -0.774 18.198 19.000 -0.046 0.000 0.818 167 A HN 0.417 nan 8.150 nan 0.000 0.443 168 L N -0.457 120.738 121.223 -0.047 0.000 2.141 168 L HA 0.020 4.358 4.340 -0.002 0.000 0.209 168 L C 2.633 179.480 176.870 -0.038 0.000 1.094 168 L CA 1.838 56.650 54.840 -0.046 0.000 0.763 168 L CB -0.665 41.362 42.059 -0.052 0.000 0.908 168 L HN 0.343 nan 8.230 nan 0.000 0.437 169 A N -0.462 122.336 122.820 -0.036 0.000 1.902 169 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 169 A C 2.453 180.022 177.584 -0.025 0.000 1.181 169 A CA 1.756 53.774 52.037 -0.031 0.000 0.623 169 A CB -1.110 17.872 19.000 -0.030 0.000 0.818 169 A HN 0.528 nan 8.150 nan 0.000 0.443 170 A N -1.057 121.748 122.820 -0.025 0.000 1.898 170 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 170 A C 2.294 179.866 177.584 -0.021 0.000 1.181 170 A CA 2.240 54.265 52.037 -0.021 0.000 0.620 170 A CB -1.268 17.719 19.000 -0.021 0.000 0.819 170 A HN 0.431 nan 8.150 nan 0.000 0.442 171 T N 0.496 115.035 114.554 -0.025 0.000 2.684 171 T HA -0.091 4.258 4.350 -0.002 0.000 0.267 171 T C 1.582 176.270 174.700 -0.020 0.000 1.036 171 T CA 1.615 63.700 62.100 -0.025 0.000 1.148 171 T CB -0.316 68.533 68.868 -0.032 0.000 0.863 171 T HN 0.384 nan 8.240 nan 0.000 0.436 172 L N 0.112 121.323 121.223 -0.020 0.000 2.567 172 L HA 0.309 4.648 4.340 -0.002 0.000 0.225 172 L C 1.696 178.560 176.870 -0.011 0.000 1.119 172 L CA 0.140 54.971 54.840 -0.014 0.000 0.871 172 L CB -0.441 41.609 42.059 -0.016 0.000 1.036 172 L HN 0.448 nan 8.230 nan 0.000 0.459 173 G N 1.235 110.027 108.800 -0.012 0.000 2.295 173 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.287 173 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.287 173 G C 0.190 175.085 174.900 -0.008 0.000 1.055 173 G CA 0.290 45.385 45.100 -0.009 0.000 0.922 173 G HN 0.511 nan 8.290 nan 0.000 0.503 174 A N -0.636 122.176 122.820 -0.013 0.000 2.299 174 A HA 0.753 5.072 4.320 -0.002 0.000 0.332 174 A C 0.230 177.803 177.584 -0.018 0.000 1.131 174 A CA -0.530 51.498 52.037 -0.015 0.000 0.844 174 A CB 0.985 19.971 19.000 -0.023 0.000 1.251 174 A HN 0.243 nan 8.150 nan 0.000 0.486 175 D N -0.488 119.902 120.400 -0.017 0.000 2.354 175 D HA 0.468 5.106 4.640 -0.002 0.000 0.247 175 D C -1.008 175.271 176.300 -0.035 0.000 1.138 175 D CA 0.311 54.300 54.000 -0.018 0.000 0.958 175 D CB 1.628 42.422 40.800 -0.010 0.000 1.144 175 D HN 0.296 nan 8.370 nan 0.000 0.458 176 L N 1.649 122.853 121.223 -0.032 0.000 2.431 176 L HA 0.582 4.921 4.340 -0.002 0.000 0.266 176 L C -1.553 175.294 176.870 -0.038 0.000 0.978 176 L CA -0.594 54.221 54.840 -0.043 0.000 0.822 176 L CB 1.936 43.974 42.059 -0.035 0.000 1.310 176 L HN 0.359 nan 8.230 nan 0.000 0.409 177 I N 5.002 125.541 120.570 -0.051 0.000 2.499 177 I HA 0.469 4.637 4.170 -0.002 0.000 0.288 177 I C -1.600 174.494 176.117 -0.037 0.000 1.048 177 I CA -0.630 60.651 61.300 -0.032 0.000 1.062 177 I CB 1.600 39.587 38.000 -0.021 0.000 1.238 177 I HN 0.588 nan 8.210 nan 0.000 0.426 178 L N 8.181 129.395 121.223 -0.015 0.000 2.264 178 L HA 0.461 4.799 4.340 -0.002 0.000 0.287 178 L C -0.748 176.132 176.870 0.018 0.000 1.039 178 L CA -0.491 54.343 54.840 -0.009 0.000 0.829 178 L CB 1.045 43.104 42.059 -0.000 0.000 1.211 178 L HN 0.451 nan 8.230 nan 0.000 0.427 179 L N 2.773 124.004 121.223 0.012 0.000 2.275 179 L HA 0.522 4.860 4.340 -0.002 0.000 0.288 179 L C 0.300 177.295 176.870 0.208 0.000 1.046 179 L CA 0.134 55.031 54.840 0.095 0.000 0.805 179 L CB 1.670 43.713 42.059 -0.027 0.000 1.193 179 L HN 0.616 nan 8.230 nan 0.000 0.426 180 S N 0.256 116.109 115.700 0.254 0.000 2.900 180 S HA 0.333 4.802 4.470 -0.002 0.000 0.320 180 S C -0.304 174.361 174.600 0.109 0.000 1.130 180 S CA -0.464 57.858 58.200 0.204 0.000 0.863 180 S CB 1.442 64.699 63.200 0.095 0.000 1.295 180 S HN 0.756 nan 8.310 nan 0.000 0.596 181 D N 0.401 120.802 120.400 0.002 0.000 2.342 181 D HA 0.271 4.910 4.640 -0.002 0.000 0.221 181 D C 0.003 176.245 176.300 -0.096 0.000 1.101 181 D CA 0.092 54.019 54.000 -0.121 0.000 0.837 181 D CB -0.012 40.716 40.800 -0.120 0.000 0.938 181 D HN 0.159 nan 8.370 nan 0.000 0.508 182 V N 0.013 119.902 119.914 -0.042 0.000 2.876 182 V HA 0.277 4.395 4.120 -0.002 0.000 0.312 182 V C 0.233 176.321 176.094 -0.010 0.000 1.085 182 V CA -1.085 61.199 62.300 -0.028 0.000 0.945 182 V CB 2.139 33.956 31.823 -0.010 0.000 1.017 182 V HN -0.038 nan 8.190 nan 0.000 0.428 183 S N 3.452 119.151 115.700 -0.001 0.000 4.053 183 S HA 0.449 4.918 4.470 -0.002 0.000 0.184 183 S C 0.783 175.392 174.600 0.015 0.000 1.324 183 S CA 0.538 58.747 58.200 0.015 0.000 0.956 183 S CB -0.854 62.365 63.200 0.032 0.000 1.503 183 S HN 1.603 nan 8.310 nan 0.000 0.440 184 G N 1.784 110.593 108.800 0.016 0.000 2.681 184 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 184 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 184 G C -0.414 174.493 174.900 0.012 0.000 1.353 184 G CA -0.861 44.248 45.100 0.016 0.000 0.872 184 G HN 0.500 nan 8.290 nan 0.000 0.557 185 I N 1.160 121.736 120.570 0.010 0.000 2.416 185 I HA 0.344 4.512 4.170 -0.002 0.000 0.288 185 I C 0.874 176.995 176.117 0.007 0.000 1.051 185 I CA -0.242 61.063 61.300 0.008 0.000 1.375 185 I CB 0.512 38.517 38.000 0.007 0.000 1.407 185 I HN 0.348 nan 8.210 nan 0.000 0.516 186 L N 5.423 126.649 121.223 0.005 0.000 2.344 186 L HA 0.409 4.747 4.340 -0.002 0.000 0.272 186 L C -0.007 176.865 176.870 0.003 0.000 1.035 186 L CA -0.981 53.861 54.840 0.004 0.000 0.807 186 L CB 1.143 43.204 42.059 0.004 0.000 1.237 186 L HN 0.601 nan 8.230 nan 0.000 0.442 187 D N 0.628 121.030 120.400 0.003 0.000 2.507 187 D HA 0.141 4.780 4.640 -0.002 0.000 0.280 187 D C 1.271 177.572 176.300 0.002 0.000 1.219 187 D CA -0.142 53.859 54.000 0.002 0.000 1.085 187 D CB 0.264 41.065 40.800 0.002 0.000 1.134 187 D HN 0.531 nan 8.370 nan 0.000 0.583 188 G N -0.947 107.854 108.800 0.001 0.000 2.450 188 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 188 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 188 G C 1.145 176.045 174.900 0.000 0.000 1.130 188 G CA 0.476 45.576 45.100 0.001 0.000 0.760 188 G HN 0.333 nan 8.290 nan 0.000 0.557 189 K N 0.293 120.693 120.400 0.000 0.000 2.404 189 K HA 0.182 4.501 4.320 -0.002 0.000 0.194 189 K C 1.501 178.101 176.600 -0.000 0.000 1.023 189 K CA 0.491 56.778 56.287 -0.000 0.000 1.094 189 K CB 0.279 32.778 32.500 -0.000 0.000 0.841 189 K HN 0.382 nan 8.250 nan 0.000 0.523 190 G N 1.964 110.764 108.800 0.001 0.000 2.143 190 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.248 190 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.248 190 G C -0.214 174.687 174.900 0.002 0.000 0.991 190 G CA 0.026 45.126 45.100 0.001 0.000 0.689 190 G HN 0.390 nan 8.290 nan 0.000 0.522 191 Q N -0.515 119.286 119.800 0.002 0.000 2.222 191 Q HA 0.450 4.788 4.340 -0.002 0.000 0.252 191 Q C 0.678 176.680 176.000 0.004 0.000 0.926 191 Q CA -0.925 54.880 55.803 0.002 0.000 0.899 191 Q CB 1.567 30.305 28.738 0.001 0.000 1.250 191 Q HN 0.427 nan 8.270 nan 0.000 0.441 192 R N 2.330 122.833 120.500 0.005 0.000 2.585 192 R HA 0.075 4.414 4.340 -0.002 0.000 0.275 192 R C -0.831 175.472 176.300 0.005 0.000 1.018 192 R CA 0.191 56.295 56.100 0.007 0.000 1.072 192 R CB 0.221 30.526 30.300 0.009 0.000 0.953 192 R HN 0.561 nan 8.270 nan 0.000 0.419 193 I N 5.254 125.827 120.570 0.006 0.000 2.307 193 I HA 0.128 4.297 4.170 -0.002 0.000 0.289 193 I C 1.218 177.338 176.117 0.006 0.000 1.021 193 I CA -0.325 60.978 61.300 0.005 0.000 1.224 193 I CB 1.702 39.705 38.000 0.005 0.000 1.376 193 I HN 0.856 nan 8.210 nan 0.000 0.470 194 A N 5.885 128.708 122.820 0.006 0.000 1.877 194 A HA -0.069 4.250 4.320 -0.002 0.000 0.216 194 A C 0.815 178.403 177.584 0.007 0.000 1.186 194 A CA 1.326 53.367 52.037 0.006 0.000 0.620 194 A CB -0.094 18.909 19.000 0.005 0.000 0.822 194 A HN 0.744 nan 8.150 nan 0.000 0.443 195 E N -2.066 118.137 120.200 0.006 0.000 2.288 195 E HA 0.593 4.942 4.350 -0.002 0.000 0.268 195 E C -1.297 175.306 176.600 0.005 0.000 0.885 195 E CA -0.709 55.694 56.400 0.005 0.000 0.767 195 E CB 1.894 31.597 29.700 0.005 0.000 1.220 195 E HN 0.287 nan 8.360 nan 0.000 0.427 196 M N 1.765 121.368 119.600 0.005 0.000 2.386 196 M HA 0.332 4.811 4.480 -0.002 0.000 0.293 196 M C -1.236 175.066 176.300 0.003 0.000 1.120 196 M CA -0.223 55.079 55.300 0.004 0.000 0.909 196 M CB 2.108 34.710 32.600 0.004 0.000 1.661 196 M HN 0.582 nan 8.290 nan 0.000 0.452 197 T N 1.316 115.871 114.554 0.002 0.000 2.926 197 T HA 0.850 5.199 4.350 -0.002 0.000 0.289 197 T C 0.785 175.485 174.700 0.001 0.000 1.054 197 T CA -0.337 61.764 62.100 0.002 0.000 1.015 197 T CB 1.341 70.210 68.868 0.002 0.000 1.167 197 T HN 0.777 nan 8.240 nan 0.000 0.526 198 A N 0.619 123.440 122.820 0.001 0.000 1.933 198 A HA 0.217 4.536 4.320 -0.002 0.000 0.218 198 A C 2.550 180.134 177.584 0.000 0.000 1.175 198 A CA 1.982 54.019 52.037 -0.000 0.000 0.628 198 A CB -1.546 17.453 19.000 -0.001 0.000 0.814 198 A HN 1.275 nan 8.150 nan 0.000 0.444 199 A N -0.222 122.598 122.820 0.000 0.000 1.877 199 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 199 A C 2.157 179.741 177.584 0.001 0.000 1.186 199 A CA 1.981 54.019 52.037 0.000 0.000 0.620 199 A CB -0.471 18.530 19.000 0.000 0.000 0.822 199 A HN 0.545 nan 8.150 nan 0.000 0.443 200 K N -0.327 120.073 120.400 0.001 0.000 2.097 200 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 200 K C 2.150 178.750 176.600 0.001 0.000 1.049 200 K CA 1.182 57.470 56.287 0.001 0.000 0.933 200 K CB -0.324 32.178 32.500 0.002 0.000 0.717 200 K HN 0.361 nan 8.250 nan 0.000 0.442 201 A N 1.517 124.338 122.820 0.001 0.000 1.877 201 A HA -0.237 4.082 4.320 -0.002 0.000 0.216 201 A C 2.034 179.619 177.584 0.001 0.000 1.186 201 A CA 1.869 53.907 52.037 0.001 0.000 0.620 201 A CB -0.653 18.348 19.000 0.001 0.000 0.822 201 A HN 0.611 nan 8.150 nan 0.000 0.443 202 E N -0.386 119.814 120.200 0.001 0.000 2.038 202 E HA -0.325 4.024 4.350 -0.002 0.000 0.195 202 E C 2.232 178.833 176.600 0.001 0.000 1.000 202 E CA 1.638 58.039 56.400 0.000 0.000 0.803 202 E CB -0.264 29.436 29.700 0.000 0.000 0.750 202 E HN 0.762 nan 8.360 nan 0.000 0.448 203 Q N 0.457 120.257 119.800 0.001 0.000 2.014 203 Q HA -0.226 4.113 4.340 -0.002 0.000 0.207 203 Q C 2.449 178.449 176.000 0.001 0.000 0.993 203 Q CA 2.151 57.955 55.803 0.001 0.000 0.850 203 Q CB -0.281 28.457 28.738 0.001 0.000 0.916 203 Q HN 0.420 nan 8.270 nan 0.000 0.417 204 L N 0.425 121.649 121.223 0.001 0.000 2.079 204 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 204 L C 2.534 179.405 176.870 0.002 0.000 1.081 204 L CA 0.603 55.444 54.840 0.002 0.000 0.752 204 L CB -0.500 41.560 42.059 0.002 0.000 0.896 204 L HN 0.395 nan 8.230 nan 0.000 0.433 205 I N 0.048 120.619 120.570 0.002 0.000 2.202 205 I HA -0.235 3.933 4.170 -0.002 0.000 0.242 205 I C 2.459 178.577 176.117 0.001 0.000 1.091 205 I CA 1.561 62.862 61.300 0.002 0.000 1.368 205 I CB -0.916 37.084 38.000 0.001 0.000 1.058 205 I HN 0.339 nan 8.210 nan 0.000 0.410 206 E N 0.420 120.621 120.200 0.001 0.000 2.110 206 E HA -0.237 4.111 4.350 -0.002 0.000 0.193 206 E C 2.051 178.652 176.600 0.001 0.000 0.988 206 E CA 0.983 57.383 56.400 0.001 0.000 0.804 206 E CB -0.109 29.592 29.700 0.001 0.000 0.745 206 E HN 0.576 nan 8.360 nan 0.000 0.458 207 Q N -0.792 119.009 119.800 0.001 0.000 2.436 207 Q HA 0.008 4.347 4.340 -0.002 0.000 0.209 207 Q C 1.084 177.085 176.000 0.001 0.000 0.965 207 Q CA 0.573 56.376 55.803 0.001 0.000 0.910 207 Q CB 0.516 29.255 28.738 0.001 0.000 0.980 207 Q HN 0.423 nan 8.270 nan 0.000 0.491 208 G N 0.679 109.480 108.800 0.001 0.000 2.143 208 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.249 208 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.249 208 G C 0.657 175.558 174.900 0.002 0.000 0.981 208 G CA 0.321 45.422 45.100 0.002 0.000 0.665 208 G HN 0.373 nan 8.290 nan 0.000 0.528 209 I N -0.021 120.550 120.570 0.002 0.000 2.333 209 I HA 0.160 4.329 4.170 -0.002 0.000 0.246 209 I C 1.410 177.528 176.117 0.002 0.000 1.106 209 I CA 0.922 62.223 61.300 0.002 0.000 1.411 209 I CB -0.036 37.965 38.000 0.002 0.000 1.082 209 I HN 0.166 nan 8.210 nan 0.000 0.420 210 I N 1.746 122.317 120.570 0.003 0.000 2.304 210 I HA 0.147 4.316 4.170 -0.002 0.000 0.291 210 I C 0.280 176.399 176.117 0.004 0.000 1.018 210 I CA -0.123 61.179 61.300 0.003 0.000 1.260 210 I CB 1.084 39.086 38.000 0.003 0.000 1.390 210 I HN 0.177 nan 8.210 nan 0.000 0.475 211 T N 0.841 115.398 114.554 0.004 0.000 2.831 211 T HA 0.337 4.686 4.350 -0.002 0.000 0.287 211 T C 0.213 174.916 174.700 0.006 0.000 1.070 211 T CA -0.389 61.713 62.100 0.004 0.000 1.010 211 T CB 2.039 70.909 68.868 0.004 0.000 1.264 211 T HN 0.836 nan 8.240 nan 0.000 0.532 212 D N 0.928 121.331 120.400 0.006 0.000 3.793 212 D HA -0.345 4.293 4.640 -0.002 0.000 0.154 212 D C 1.667 177.973 176.300 0.009 0.000 0.841 212 D CA 2.345 56.349 54.000 0.007 0.000 0.960 212 D CB -1.559 39.246 40.800 0.008 0.000 0.443 212 D HN 1.080 nan 8.370 nan 0.000 0.401 213 G N -0.354 108.453 108.800 0.011 0.000 2.479 213 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.220 213 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.220 213 G C 1.710 176.617 174.900 0.012 0.000 1.115 213 G CA 1.855 46.962 45.100 0.013 0.000 0.757 213 G HN 0.476 nan 8.290 nan 0.000 0.560 214 M N 0.250 119.856 119.600 0.010 0.000 2.492 214 M HA 0.322 4.801 4.480 -0.002 0.000 0.262 214 M C 2.109 178.413 176.300 0.007 0.000 1.090 214 M CA 0.564 55.869 55.300 0.009 0.000 1.110 214 M CB -0.238 32.367 32.600 0.008 0.000 1.407 214 M HN 0.230 nan 8.290 nan 0.000 0.470 215 I N -1.526 119.048 120.570 0.006 0.000 2.233 215 I HA -0.231 3.938 4.170 -0.002 0.000 0.243 215 I C 1.978 178.098 176.117 0.004 0.000 1.093 215 I CA 0.860 62.163 61.300 0.004 0.000 1.380 215 I CB -0.502 37.500 38.000 0.004 0.000 1.067 215 I HN 0.002 nan 8.210 nan 0.000 0.413 216 V N 1.036 120.953 119.914 0.004 0.000 2.343 216 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 216 V C 2.511 178.607 176.094 0.002 0.000 1.051 216 V CA 1.891 64.193 62.300 0.003 0.000 1.036 216 V CB -0.734 31.091 31.823 0.005 0.000 0.654 216 V HN 0.399 nan 8.190 nan 0.000 0.451 217 K N -0.254 120.149 120.400 0.005 0.000 2.026 217 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 217 K C 2.201 178.803 176.600 0.003 0.000 1.048 217 K CA 1.596 57.886 56.287 0.005 0.000 0.929 217 K CB -0.298 32.208 32.500 0.011 0.000 0.713 217 K HN 0.291 nan 8.250 nan 0.000 0.439 218 V N 1.589 121.505 119.914 0.004 0.000 2.515 218 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 218 V C 1.279 177.373 176.094 0.000 0.000 1.058 218 V CA 1.986 64.287 62.300 0.002 0.000 1.064 218 V CB -0.437 31.388 31.823 0.003 0.000 0.675 218 V HN 0.402 nan 8.190 nan 0.000 0.461 219 N N 0.701 119.401 118.700 -0.001 0.000 2.188 219 N HA -0.031 4.708 4.740 -0.002 0.000 0.184 219 N C 1.796 177.303 175.510 -0.005 0.000 1.018 219 N CA 1.576 54.624 53.050 -0.003 0.000 0.858 219 N CB -0.505 37.980 38.487 -0.003 0.000 0.989 219 N HN 0.544 nan 8.380 nan 0.000 0.426 220 A N 0.489 123.306 122.820 -0.006 0.000 1.930 220 A HA 0.107 4.426 4.320 -0.002 0.000 0.217 220 A C 2.247 179.826 177.584 -0.009 0.000 1.175 220 A CA 1.643 53.675 52.037 -0.009 0.000 0.627 220 A CB -0.892 18.101 19.000 -0.010 0.000 0.815 220 A HN 0.298 nan 8.150 nan 0.000 0.443 221 A N -0.139 122.677 122.820 -0.006 0.000 1.877 221 A HA -0.043 4.275 4.320 -0.002 0.000 0.216 221 A C 2.165 179.746 177.584 -0.005 0.000 1.186 221 A CA 1.490 53.524 52.037 -0.006 0.000 0.620 221 A CB -0.625 18.374 19.000 -0.002 0.000 0.822 221 A HN 0.459 nan 8.150 nan 0.000 0.443 222 L N -0.508 120.712 121.223 -0.004 0.000 2.046 222 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 222 L C 2.461 179.328 176.870 -0.005 0.000 1.077 222 L CA 1.675 56.513 54.840 -0.004 0.000 0.747 222 L CB -0.516 41.541 42.059 -0.003 0.000 0.896 222 L HN 0.444 nan 8.230 nan 0.000 0.432 223 D N 0.084 120.480 120.400 -0.007 0.000 2.097 223 D HA -0.185 4.454 4.640 -0.002 0.000 0.195 223 D C 2.135 178.429 176.300 -0.010 0.000 0.989 223 D CA 1.529 55.523 54.000 -0.009 0.000 0.827 223 D CB 0.134 40.927 40.800 -0.011 0.000 0.966 223 D HN 0.240 nan 8.370 nan 0.000 0.456 224 A N 0.628 123.442 122.820 -0.011 0.000 1.902 224 A HA 0.044 4.363 4.320 -0.002 0.000 0.217 224 A C 2.427 180.005 177.584 -0.009 0.000 1.181 224 A CA 2.444 54.474 52.037 -0.012 0.000 0.623 224 A CB -1.091 17.901 19.000 -0.015 0.000 0.818 224 A HN 0.325 nan 8.150 nan 0.000 0.443 225 A N 0.842 123.658 122.820 -0.007 0.000 1.877 225 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 225 A C 2.237 179.819 177.584 -0.004 0.000 1.186 225 A CA 1.925 53.960 52.037 -0.004 0.000 0.620 225 A CB -0.540 18.458 19.000 -0.002 0.000 0.822 225 A HN 0.734 nan 8.150 nan 0.000 0.443 226 R N -1.497 119.001 120.500 -0.004 0.000 2.115 226 R HA -0.008 4.330 4.340 -0.002 0.000 0.226 226 R C 1.786 178.083 176.300 -0.005 0.000 1.100 226 R CA 1.736 57.833 56.100 -0.004 0.000 0.980 226 R CB -1.111 29.186 30.300 -0.004 0.000 0.875 226 R HN 0.283 nan 8.270 nan 0.000 0.445 227 T N 1.553 116.103 114.554 -0.007 0.000 2.812 227 T HA 0.070 4.419 4.350 -0.002 0.000 0.264 227 T C 1.624 176.319 174.700 -0.007 0.000 1.042 227 T CA 0.781 62.877 62.100 -0.008 0.000 1.140 227 T CB 0.049 68.911 68.868 -0.011 0.000 0.870 227 T HN 0.051 nan 8.240 nan 0.000 0.445 228 L N 0.200 121.419 121.223 -0.007 0.000 2.375 228 L HA 0.265 4.604 4.340 -0.002 0.000 0.215 228 L C 2.146 179.014 176.870 -0.003 0.000 1.108 228 L CA 1.121 55.957 54.840 -0.006 0.000 0.830 228 L CB -1.605 40.450 42.059 -0.007 0.000 0.959 228 L HN 0.543 nan 8.230 nan 0.000 0.457 229 G N 1.189 109.988 108.800 -0.002 0.000 2.153 229 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.252 229 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.252 229 G C 0.368 175.269 174.900 0.001 0.000 0.994 229 G CA 0.296 45.396 45.100 -0.000 0.000 0.698 229 G HN 0.412 nan 8.290 nan 0.000 0.521 230 R N -0.506 119.994 120.500 0.001 0.000 2.837 230 R HA 0.569 4.907 4.340 -0.002 0.000 0.271 230 R C -2.927 173.374 176.300 0.003 0.000 0.993 230 R CA -2.199 53.903 56.100 0.003 0.000 0.931 230 R CB 1.607 31.909 30.300 0.004 0.000 1.206 230 R HN 0.019 nan 8.270 nan 0.000 0.474 231 P HA 0.099 nan 4.420 nan 0.000 0.271 231 P C -0.999 176.303 177.300 0.003 0.000 1.218 231 P CA -0.275 62.828 63.100 0.005 0.000 0.780 231 P CB 0.713 32.418 31.700 0.009 0.000 0.901 232 V N 2.987 122.902 119.914 0.002 0.000 2.531 232 V HA 0.302 4.421 4.120 -0.002 0.000 0.301 232 V C -0.353 175.743 176.094 0.003 0.000 1.034 232 V CA -0.455 61.845 62.300 -0.001 0.000 0.865 232 V CB 1.981 33.801 31.823 -0.005 0.000 0.995 232 V HN 0.441 nan 8.190 nan 0.000 0.424 233 D N 3.402 123.805 120.400 0.004 0.000 2.217 233 D HA 0.652 5.291 4.640 -0.002 0.000 0.248 233 D C -0.544 175.762 176.300 0.010 0.000 1.008 233 D CA -0.099 53.907 54.000 0.009 0.000 0.914 233 D CB 2.003 42.811 40.800 0.014 0.000 1.182 233 D HN 0.371 nan 8.370 nan 0.000 0.451 234 I N 1.625 122.204 120.570 0.014 0.000 2.410 234 I HA 0.649 4.817 4.170 -0.002 0.000 0.286 234 I C -0.364 175.768 176.117 0.026 0.000 1.009 234 I CA -0.405 60.907 61.300 0.020 0.000 1.111 234 I CB 1.369 39.379 38.000 0.017 0.000 1.262 234 I HN 0.374 nan 8.210 nan 0.000 0.443 235 A N 4.272 127.115 122.820 0.038 0.000 2.583 235 A HA 0.871 5.190 4.320 -0.002 0.000 0.289 235 A C -0.692 176.936 177.584 0.073 0.000 1.151 235 A CA -0.566 51.496 52.037 0.042 0.000 0.695 235 A CB 1.821 20.839 19.000 0.030 0.000 1.290 235 A HN 0.600 nan 8.150 nan 0.000 0.419 236 S N 0.084 115.816 115.700 0.053 0.000 2.608 236 S HA 0.645 5.114 4.470 -0.002 0.000 0.291 236 S C -0.160 174.498 174.600 0.096 0.000 1.146 236 S CA -0.312 57.918 58.200 0.049 0.000 1.043 236 S CB 1.001 64.156 63.200 -0.075 0.000 1.037 236 S HN 1.486 nan 8.310 nan 0.000 0.520 237 W N 1.786 123.001 121.300 -0.141 0.000 2.693 237 W HA 0.430 5.089 4.660 -0.003 0.000 0.415 237 W C 0.708 177.111 176.519 -0.193 0.000 0.932 237 W CA -0.802 56.449 57.345 -0.156 0.000 2.200 237 W CB -0.750 28.644 29.460 -0.111 0.000 1.188 237 W HN 0.836 nan 8.180 nan 0.000 0.665 238 R N 0.887 121.124 120.500 -0.438 0.000 2.093 238 R HA -0.060 4.279 4.340 -0.002 0.000 0.224 238 R C -0.002 175.992 176.300 -0.510 0.000 1.101 238 R CA 1.070 56.790 56.100 -0.633 0.000 0.979 238 R CB -0.200 29.617 30.300 -0.805 0.000 0.877 238 R HN -0.004 nan 8.270 nan 0.000 0.441 239 H N -0.287 118.729 119.070 -0.090 0.000 2.556 239 H HA 0.239 4.794 4.556 -0.002 0.000 0.310 239 H C 0.674 175.972 175.328 -0.051 0.000 1.057 239 H CA 0.068 56.077 56.048 -0.065 0.000 1.264 239 H CB 1.779 31.506 29.762 -0.057 0.000 1.404 239 H HN 0.243 nan 8.280 nan 0.000 0.462 240 A N 3.987 126.848 122.820 0.068 0.000 1.903 240 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 240 A C 2.181 179.774 177.584 0.015 0.000 1.191 240 A CA 1.894 53.950 52.037 0.033 0.000 0.638 240 A CB -0.278 18.746 19.000 0.041 0.000 0.823 240 A HN 0.801 nan 8.150 nan 0.000 0.451 241 E N 0.318 120.534 120.200 0.026 0.000 2.265 241 E HA -0.252 4.097 4.350 -0.002 0.000 0.196 241 E C 1.592 178.184 176.600 -0.013 0.000 0.996 241 E CA 1.638 58.041 56.400 0.006 0.000 0.832 241 E CB -0.522 29.179 29.700 0.002 0.000 0.756 241 E HN 0.817 nan 8.360 nan 0.000 0.491 242 Q N 0.204 119.997 119.800 -0.012 0.000 2.398 242 Q HA 0.174 4.513 4.340 -0.002 0.000 0.204 242 Q C 2.483 178.400 176.000 -0.139 0.000 0.932 242 Q CA 0.181 55.958 55.803 -0.043 0.000 0.916 242 Q CB 0.111 28.849 28.738 0.001 0.000 1.024 242 Q HN 0.278 nan 8.270 nan 0.000 0.504 243 L N 0.857 121.965 121.223 -0.192 0.000 2.013 243 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 243 L C -0.672 175.875 176.870 -0.538 0.000 1.073 243 L CA 1.534 56.102 54.840 -0.452 0.000 0.753 243 L CB -1.780 40.072 42.059 -0.346 0.000 0.890 243 L HN 0.156 nan 8.230 nan 0.000 0.432 244 P HA -0.211 nan 4.420 nan 0.000 0.212 244 P C 1.567 178.841 177.300 -0.043 0.000 1.178 244 P CA 2.000 65.057 63.100 -0.072 0.000 0.915 244 P CB -0.057 31.647 31.700 0.006 0.000 0.788 245 A N -0.980 121.815 122.820 -0.043 0.000 1.940 245 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 245 A C 2.159 179.729 177.584 -0.024 0.000 1.176 245 A CA 1.583 53.617 52.037 -0.005 0.000 0.631 245 A CB -1.741 17.254 19.000 -0.008 0.000 0.814 245 A HN 0.150 nan 8.150 nan 0.000 0.446 246 L N -0.704 120.440 121.223 -0.131 0.000 1.971 246 L HA -0.151 4.187 4.340 -0.002 0.000 0.215 246 L C 2.274 179.142 176.870 -0.003 0.000 1.072 246 L CA 2.160 56.915 54.840 -0.142 0.000 0.758 246 L CB -0.795 41.059 42.059 -0.342 0.000 0.889 246 L HN 0.475 nan 8.230 nan 0.000 0.433 247 F N -1.001 118.905 119.950 -0.073 0.000 2.365 247 F HA -0.148 4.377 4.527 -0.002 0.000 0.300 247 F C 1.943 177.739 175.800 -0.007 0.000 1.090 247 F CA 0.603 58.504 58.000 -0.164 0.000 1.408 247 F CB -0.378 38.444 39.000 -0.297 0.000 1.060 247 F HN 0.309 nan 8.300 nan 0.000 0.534 248 N N 0.055 118.898 118.700 0.237 0.000 2.461 248 N HA 0.060 4.799 4.740 -0.002 0.000 0.188 248 N C 1.144 176.753 175.510 0.165 0.000 1.134 248 N CA 0.922 54.118 53.050 0.244 0.000 0.878 248 N CB 0.110 38.715 38.487 0.196 0.000 0.972 248 N HN 0.225 nan 8.380 nan 0.000 0.456 249 G N -0.423 108.450 108.800 0.122 0.000 2.130 249 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 249 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 249 G C -0.188 174.746 174.900 0.057 0.000 0.999 249 G CA -0.098 45.052 45.100 0.083 0.000 0.686 249 G HN 0.110 nan 8.290 nan 0.000 0.515 250 M N 0.115 119.743 119.600 0.047 0.000 2.249 250 M HA 0.343 4.822 4.480 -0.002 0.000 0.351 250 M C -2.336 173.975 176.300 0.019 0.000 1.180 250 M CA -2.880 52.438 55.300 0.030 0.000 1.127 250 M CB 0.358 32.972 32.600 0.023 0.000 1.546 250 M HN -0.136 nan 8.290 nan 0.000 0.461 251 P HA 0.133 nan 4.420 nan 0.000 0.268 251 P C 0.220 177.525 177.300 0.009 0.000 1.282 251 P CA 0.261 63.369 63.100 0.013 0.000 0.880 251 P CB 0.277 31.984 31.700 0.012 0.000 0.971 252 M N 1.182 120.786 119.600 0.007 0.000 2.379 252 M HA 0.274 4.753 4.480 -0.002 0.000 0.265 252 M C 1.157 177.465 176.300 0.013 0.000 1.095 252 M CA 0.433 55.736 55.300 0.006 0.000 1.075 252 M CB -0.143 32.454 32.600 -0.005 0.000 1.443 252 M HN 0.319 nan 8.290 nan 0.000 0.519 253 G N -0.075 108.733 108.800 0.013 0.000 3.190 253 G HA2 0.335 4.293 3.960 -0.002 0.000 0.191 253 G HA3 0.335 4.293 3.960 -0.002 0.000 0.191 253 G C -0.856 174.052 174.900 0.013 0.000 1.523 253 G CA -0.010 45.099 45.100 0.015 0.000 0.842 253 G HN 0.168 nan 8.290 nan 0.000 0.782 254 T N 0.888 115.450 114.554 0.013 0.000 2.786 254 T HA 0.549 4.898 4.350 -0.002 0.000 0.283 254 T C -0.462 174.244 174.700 0.010 0.000 0.992 254 T CA -0.382 61.724 62.100 0.010 0.000 0.954 254 T CB 1.932 70.806 68.868 0.010 0.000 0.934 254 T HN 0.424 nan 8.240 nan 0.000 0.440 255 R N 3.847 124.352 120.500 0.009 0.000 2.221 255 R HA 0.381 4.720 4.340 -0.002 0.000 0.327 255 R C -0.388 175.917 176.300 0.007 0.000 1.033 255 R CA -0.609 55.496 56.100 0.009 0.000 0.887 255 R CB 0.217 30.523 30.300 0.010 0.000 1.057 255 R HN 0.437 nan 8.270 nan 0.000 0.455 256 I N 7.030 127.603 120.570 0.006 0.000 2.352 256 I HA 0.154 4.323 4.170 -0.002 0.000 0.290 256 I C 0.045 176.164 176.117 0.003 0.000 1.036 256 I CA -0.399 60.903 61.300 0.004 0.000 1.336 256 I CB 0.815 38.816 38.000 0.002 0.000 1.407 256 I HN 0.596 nan 8.210 nan 0.000 0.497 257 L N 5.578 126.803 121.223 0.003 0.000 2.307 257 L HA 0.556 4.895 4.340 -0.002 0.000 0.282 257 L C 1.032 177.903 176.870 0.002 0.000 1.051 257 L CA -0.626 54.216 54.840 0.003 0.000 0.804 257 L CB 1.238 43.300 42.059 0.004 0.000 1.197 257 L HN 0.679 nan 8.230 nan 0.000 0.431 258 A N 0.000 122.821 122.820 0.001 0.000 2.254 258 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 258 A CA 0.000 52.037 52.037 0.000 0.000 0.836 258 A CB 0.000 19.000 19.000 0.000 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486