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 1gtp_1_F DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.103 63.100 0.006 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 S N -1.141 114.564 115.700 0.008 0.000 6.462 2 S HA 0.138 nan 4.470 nan 0.000 0.096 2 S C -1.099 173.509 174.600 0.014 0.000 1.299 2 S CA 0.235 58.442 58.200 0.012 0.000 1.233 2 S CB 0.764 63.968 63.200 0.006 0.000 1.853 2 S HN -0.344 7.970 8.310 0.006 0.000 0.591 3 L N 2.663 123.886 121.223 -0.001 0.000 2.325 3 L HA 0.283 nan 4.340 nan 0.000 0.278 3 L C -0.408 176.448 176.870 -0.022 0.000 1.023 3 L CA -0.430 54.404 54.840 -0.010 0.000 0.811 3 L CB 1.549 43.581 42.059 -0.045 0.000 1.249 3 L HN -0.073 8.152 8.230 -0.009 0.000 0.431 4 S N 2.360 118.048 115.700 -0.021 0.000 2.624 4 S HA 0.135 nan 4.470 nan 0.000 0.263 4 S C 0.690 175.256 174.600 -0.056 0.000 1.287 4 S CA -0.730 57.458 58.200 -0.020 0.000 0.990 4 S CB 1.494 64.702 63.200 0.013 0.000 0.950 4 S HN 0.111 8.416 8.310 -0.009 0.000 0.561 5 K N 2.393 122.768 120.400 -0.041 0.000 2.063 5 K HA -0.371 nan 4.320 nan 0.000 0.208 5 K C 2.306 178.853 176.600 -0.087 0.000 1.048 5 K CA 3.525 59.781 56.287 -0.053 0.000 0.928 5 K CB -0.235 32.247 32.500 -0.030 0.000 0.713 5 K HN 0.677 8.913 8.250 -0.022 0.000 0.442 6 E N -1.148 119.003 120.200 -0.081 0.000 2.031 6 E HA -0.288 nan 4.350 nan 0.000 0.193 6 E C 2.032 178.394 176.600 -0.397 0.000 0.994 6 E CA 3.087 59.410 56.400 -0.127 0.000 0.800 6 E CB -0.871 28.845 29.700 0.027 0.000 0.752 6 E HN 0.171 8.498 8.360 -0.040 0.009 0.447 7 A N -1.092 121.419 122.820 -0.514 0.000 1.908 7 A HA -0.309 nan 4.320 nan 0.000 0.218 7 A C 2.073 179.391 177.584 -0.444 0.000 1.181 7 A CA 2.957 54.554 52.037 -0.733 0.000 0.627 7 A CB -0.933 17.873 19.000 -0.324 0.000 0.818 7 A HN -0.426 7.553 8.150 -0.286 0.000 0.445 8 A N -1.150 121.510 122.820 -0.267 0.000 1.845 8 A HA -0.330 nan 4.320 nan 0.000 0.215 8 A C 1.974 179.459 177.584 -0.165 0.000 1.195 8 A CA 3.013 54.940 52.037 -0.184 0.000 0.616 8 A CB -0.837 18.094 19.000 -0.115 0.000 0.832 8 A HN -0.182 7.838 8.150 -0.217 0.000 0.443 9 L N -1.751 119.383 121.223 -0.149 0.000 1.971 9 L HA -0.532 nan 4.340 nan 0.000 0.215 9 L C 2.304 179.113 176.870 -0.103 0.000 1.072 9 L CA 3.383 58.158 54.840 -0.109 0.000 0.758 9 L CB -0.529 41.481 42.059 -0.082 0.000 0.889 9 L HN 0.006 8.146 8.230 -0.149 0.000 0.433 10 V N -1.397 118.443 119.914 -0.122 0.000 2.252 10 V HA -0.568 nan 4.120 nan 0.000 0.249 10 V C 1.982 178.101 176.094 0.041 0.000 1.056 10 V CA 4.614 66.910 62.300 -0.007 0.000 1.022 10 V CB -1.071 30.755 31.823 0.005 0.000 0.641 10 V HN 0.123 8.191 8.190 -0.203 0.000 0.445 11 H N -0.455 118.470 119.070 -0.242 0.000 2.319 11 H HA -0.443 nan 4.556 nan 0.000 0.299 11 H C 1.974 177.199 175.328 -0.171 0.000 1.092 11 H CA 3.690 59.514 56.048 -0.374 0.000 1.302 11 H CB -0.163 29.061 29.762 -0.897 0.000 1.373 11 H HN -0.068 8.088 8.280 -0.207 0.000 0.497 12 E N -0.860 119.161 120.200 -0.299 0.000 2.051 12 E HA -0.459 nan 4.350 nan 0.000 0.192 12 E C 2.285 178.776 176.600 -0.183 0.000 0.991 12 E CA 2.987 59.218 56.400 -0.282 0.000 0.799 12 E CB -0.126 29.475 29.700 -0.165 0.000 0.748 12 E HN -0.061 8.186 8.360 -0.188 0.000 0.449 13 A N -0.007 122.749 122.820 -0.106 0.000 1.892 13 A HA -0.286 nan 4.320 nan 0.000 0.218 13 A C 2.210 179.765 177.584 -0.049 0.000 1.188 13 A CA 3.237 55.239 52.037 -0.059 0.000 0.631 13 A CB -0.778 18.206 19.000 -0.026 0.000 0.822 13 A HN 0.182 8.275 8.150 -0.096 0.000 0.447 14 L N -2.312 118.896 121.223 -0.024 0.000 1.994 14 L HA -0.449 nan 4.340 nan 0.000 0.208 14 L C 2.372 179.222 176.870 -0.034 0.000 1.071 14 L CA 3.285 58.132 54.840 0.013 0.000 0.745 14 L CB -0.392 41.752 42.059 0.141 0.000 0.892 14 L HN -0.058 8.169 8.230 -0.006 0.000 0.431 15 V N -1.376 118.462 119.914 -0.127 0.000 2.332 15 V HA -0.447 nan 4.120 nan 0.000 0.248 15 V C 2.347 178.387 176.094 -0.090 0.000 1.055 15 V CA 3.492 65.710 62.300 -0.138 0.000 1.038 15 V CB -1.256 30.398 31.823 -0.283 0.000 0.651 15 V HN -0.090 7.970 8.190 -0.217 0.000 0.450 16 A N 0.362 123.125 122.820 -0.094 0.000 1.865 16 A HA -0.248 nan 4.320 nan 0.000 0.217 16 A C 1.577 179.136 177.584 -0.041 0.000 1.191 16 A CA 2.840 54.838 52.037 -0.064 0.000 0.623 16 A CB -0.254 18.709 19.000 -0.062 0.000 0.826 16 A HN 0.349 8.427 8.150 -0.120 0.000 0.444 17 R N -2.815 117.665 120.500 -0.035 0.000 2.280 17 R HA 0.001 nan 4.340 nan 0.000 0.207 17 R C 0.028 176.319 176.300 -0.014 0.000 1.043 17 R CA -0.493 55.594 56.100 -0.022 0.000 1.006 17 R CB -0.189 30.099 30.300 -0.020 0.000 0.885 17 R HN -0.105 8.140 8.270 -0.040 0.000 0.467 18 G N -3.004 105.787 108.800 -0.014 0.000 2.198 18 G HA2 -0.308 nan 3.960 nan 0.000 0.257 18 G HA3 -0.308 nan 3.960 nan 0.000 0.257 18 G C -0.002 174.904 174.900 0.011 0.000 1.042 18 G CA 0.558 45.656 45.100 -0.002 0.000 0.791 18 G HN -0.651 7.424 8.290 -0.025 0.200 0.502 19 L N -2.243 118.989 121.223 0.015 0.000 2.728 19 L HA 0.208 nan 4.340 nan 0.000 0.238 19 L C -0.704 176.204 176.870 0.063 0.000 1.143 19 L CA -0.949 53.905 54.840 0.025 0.000 0.937 19 L CB 0.301 42.361 42.059 0.002 0.000 1.225 19 L HN -0.164 8.051 8.230 0.008 0.020 0.507 20 E N -1.462 118.791 120.200 0.088 0.000 2.390 20 E HA -0.040 nan 4.350 nan 0.000 0.261 20 E C -0.117 176.565 176.600 0.137 0.000 1.076 20 E CA -0.216 56.282 56.400 0.164 0.000 0.905 20 E CB 1.228 31.041 29.700 0.188 0.000 0.984 20 E HN -0.568 7.763 8.360 0.060 0.065 0.427 21 T N 4.600 119.252 114.554 0.164 0.000 2.916 21 T HA 0.148 nan 4.350 nan 0.000 0.303 21 T C -1.827 172.925 174.700 0.086 0.000 1.025 21 T CA -0.420 61.742 62.100 0.102 0.000 1.142 21 T CB -0.189 68.726 68.868 0.078 0.000 0.947 21 T HN 0.232 8.611 8.240 0.231 0.000 0.544 22 P HA -0.081 nan 4.420 nan 0.000 0.257 22 P C -1.452 175.869 177.300 0.036 0.000 1.227 22 P CA 0.498 63.624 63.100 0.043 0.000 0.981 22 P CB -0.281 31.438 31.700 0.031 0.000 1.044 23 L N 2.732 123.987 121.223 0.052 0.000 2.354 23 L HA 0.327 nan 4.340 nan 0.000 0.269 23 L C -0.263 176.631 176.870 0.039 0.000 1.005 23 L CA -0.704 54.163 54.840 0.044 0.000 0.819 23 L CB 2.395 44.498 42.059 0.072 0.000 1.311 23 L HN -0.066 8.205 8.230 0.069 0.000 0.423 24 R N 2.754 123.267 120.500 0.022 0.000 2.589 24 R HA 0.434 nan 4.340 nan 0.000 0.293 24 R C -2.007 174.301 176.300 0.015 0.000 0.963 24 R CA -2.667 53.441 56.100 0.014 0.000 0.905 24 R CB 0.596 30.896 30.300 0.000 0.000 1.144 24 R HN 0.189 8.469 8.270 0.016 0.000 0.459 25 P HA 0.096 nan 4.420 nan 0.000 0.268 25 P C -2.029 175.266 177.300 -0.008 0.000 1.205 25 P CA -1.019 62.086 63.100 0.007 0.000 0.771 25 P CB -0.065 31.636 31.700 0.002 0.000 0.858 26 P HA -0.041 nan 4.420 nan 0.000 0.257 26 P C -0.068 177.206 177.300 -0.044 0.000 1.189 26 P CA 0.074 63.173 63.100 -0.002 0.000 0.780 26 P CB 0.476 32.187 31.700 0.019 0.000 0.772 27 V N 3.734 123.606 119.914 -0.070 0.000 2.380 27 V HA -0.211 nan 4.120 nan 0.000 0.251 27 V C 0.627 176.452 176.094 -0.448 0.000 1.063 27 V CA 1.713 63.886 62.300 -0.210 0.000 1.055 27 V CB -0.352 31.392 31.823 -0.132 0.000 0.657 27 V HN 0.360 8.532 8.190 -0.031 0.000 0.455 28 H N -3.916 115.167 119.070 0.021 0.000 3.038 28 H HA 0.189 nan 4.556 nan 0.000 0.362 28 H C -1.295 174.048 175.328 0.024 0.000 1.167 28 H CA -1.259 54.801 56.048 0.021 0.000 1.197 28 H CB 2.314 32.089 29.762 0.022 0.000 1.840 28 H HN -0.492 7.788 8.280 0.034 0.020 0.540 29 E N 3.917 124.211 120.200 0.156 0.000 1.939 29 E HA -0.054 nan 4.350 nan 0.000 0.259 29 E C -0.715 175.937 176.600 0.086 0.000 1.259 29 E CA 0.463 56.919 56.400 0.093 0.000 0.971 29 E CB -0.558 29.184 29.700 0.070 0.000 1.055 29 E HN 0.218 8.683 8.360 0.174 0.000 0.420 30 M N 4.489 124.138 119.600 0.082 0.000 2.423 30 M HA 0.118 nan 4.480 nan 0.000 0.335 30 M C -0.293 176.041 176.300 0.057 0.000 1.177 30 M CA -0.693 54.648 55.300 0.068 0.000 1.038 30 M CB 1.956 34.603 32.600 0.077 0.000 1.641 30 M HN -0.371 7.969 8.290 0.083 0.000 0.455 31 D N 2.424 122.853 120.400 0.048 0.000 2.372 31 D HA 0.076 nan 4.640 nan 0.000 0.243 31 D C 0.567 176.898 176.300 0.051 0.000 1.121 31 D CA 0.437 54.464 54.000 0.044 0.000 0.898 31 D CB 0.892 41.713 40.800 0.036 0.000 1.202 31 D HN 0.086 8.483 8.370 0.045 0.000 0.428 32 N N 2.624 121.354 118.700 0.051 0.000 2.205 32 N HA -0.393 nan 4.740 nan 0.000 0.186 32 N C 1.757 177.303 175.510 0.060 0.000 1.015 32 N CA 3.330 56.416 53.050 0.059 0.000 0.862 32 N CB -0.217 38.303 38.487 0.055 0.000 0.986 32 N HN 0.575 8.983 8.380 0.046 0.000 0.429 33 E N -1.979 118.250 120.200 0.049 0.000 2.051 33 E HA -0.329 nan 4.350 nan 0.000 0.192 33 E C 2.260 178.893 176.600 0.054 0.000 0.991 33 E CA 3.915 60.343 56.400 0.046 0.000 0.799 33 E CB -0.471 29.248 29.700 0.033 0.000 0.748 33 E HN 0.637 8.998 8.360 0.043 0.025 0.449 34 T N -2.728 111.857 114.554 0.051 0.000 2.821 34 T HA -0.143 nan 4.350 nan 0.000 0.267 34 T C 2.136 176.878 174.700 0.069 0.000 1.046 34 T CA 3.306 65.438 62.100 0.054 0.000 1.139 34 T CB -0.702 68.193 68.868 0.045 0.000 0.871 34 T HN -0.376 7.803 8.240 0.047 0.090 0.454 35 R N 1.662 122.207 120.500 0.076 0.000 2.073 35 R HA -0.368 nan 4.340 nan 0.000 0.234 35 R C 2.177 178.539 176.300 0.104 0.000 1.134 35 R CA 3.808 59.964 56.100 0.093 0.000 0.952 35 R CB -0.190 30.167 30.300 0.094 0.000 0.850 35 R HN -0.147 8.165 8.270 0.070 0.000 0.433 36 K N -0.535 119.923 120.400 0.097 0.000 2.020 36 K HA -0.402 nan 4.320 nan 0.000 0.212 36 K C 2.470 179.129 176.600 0.097 0.000 1.050 36 K CA 3.486 59.833 56.287 0.099 0.000 0.929 36 K CB -0.282 32.272 32.500 0.090 0.000 0.714 36 K HN 0.209 8.511 8.250 0.088 0.000 0.443 37 S N -0.139 115.618 115.700 0.096 0.000 2.370 37 S HA -0.327 nan 4.470 nan 0.000 0.226 37 S C 2.285 176.922 174.600 0.061 0.000 1.033 37 S CA 3.198 61.453 58.200 0.091 0.000 1.011 37 S CB -0.300 62.949 63.200 0.082 0.000 0.852 37 S HN -0.288 8.075 8.310 0.088 0.000 0.457 38 L N 2.055 123.327 121.223 0.081 0.000 2.017 38 L HA -0.342 nan 4.340 nan 0.000 0.208 38 L C 2.241 179.226 176.870 0.192 0.000 1.073 38 L CA 3.000 57.905 54.840 0.108 0.000 0.745 38 L CB -0.359 41.787 42.059 0.146 0.000 0.894 38 L HN -0.130 8.151 8.230 0.086 0.000 0.432 39 I N -1.045 119.632 120.570 0.178 0.000 2.179 39 I HA -0.627 nan 4.170 nan 0.000 0.242 39 I C 1.665 177.835 176.117 0.089 0.000 1.088 39 I CA 4.134 65.542 61.300 0.179 0.000 1.357 39 I CB -0.499 37.588 38.000 0.145 0.000 1.051 39 I HN 0.250 8.547 8.210 0.144 0.000 0.409 40 A N -1.121 121.702 122.820 0.006 0.000 1.917 40 A HA -0.355 nan 4.320 nan 0.000 0.219 40 A C 2.065 179.577 177.584 -0.121 0.000 1.182 40 A CA 3.509 55.477 52.037 -0.114 0.000 0.633 40 A CB -1.093 17.784 19.000 -0.206 0.000 0.819 40 A HN 0.502 8.671 8.150 0.032 0.000 0.448 41 G N -2.069 106.678 108.800 -0.088 0.000 2.446 41 G HA2 -0.388 nan 3.960 nan 0.000 0.217 41 G HA3 -0.388 nan 3.960 nan 0.000 0.217 41 G C 1.411 176.228 174.900 -0.138 0.000 1.168 41 G CA 2.175 47.192 45.100 -0.137 0.000 0.771 41 G HN 0.010 8.198 8.290 -0.048 0.073 0.551 42 H N 2.667 121.721 119.070 -0.027 0.000 2.387 42 H HA -0.208 nan 4.556 nan 0.000 0.299 42 H C 2.606 177.921 175.328 -0.023 0.000 1.090 42 H CA 3.863 59.903 56.048 -0.013 0.000 1.332 42 H CB -0.033 29.735 29.762 0.009 0.000 1.386 42 H HN -0.339 7.943 8.280 0.002 0.000 0.516 43 M N -1.144 118.499 119.600 0.071 0.000 2.117 43 M HA -0.265 nan 4.480 nan 0.000 0.262 43 M C 2.339 178.624 176.300 -0.024 0.000 1.065 43 M CA 1.961 57.266 55.300 0.007 0.000 1.114 43 M CB -1.451 31.115 32.600 -0.057 0.000 1.361 43 M HN 0.387 8.643 8.290 0.072 0.077 0.408 44 T N 2.879 117.397 114.554 -0.059 0.000 2.665 44 T HA -0.389 nan 4.350 nan 0.000 0.268 44 T C 2.263 176.941 174.700 -0.037 0.000 1.035 44 T CA 5.331 67.391 62.100 -0.066 0.000 1.151 44 T CB -0.784 68.028 68.868 -0.093 0.000 0.862 44 T HN 0.369 8.490 8.240 -0.079 0.072 0.438 45 E N 0.902 121.084 120.200 -0.030 0.000 2.077 45 E HA -0.292 nan 4.350 nan 0.000 0.193 45 E C 2.348 178.951 176.600 0.006 0.000 0.989 45 E CA 2.784 59.176 56.400 -0.014 0.000 0.800 45 E CB -0.721 28.972 29.700 -0.011 0.000 0.746 45 E HN -0.403 7.932 8.360 -0.042 0.000 0.452 46 I N 0.469 121.052 120.570 0.021 0.000 2.179 46 I HA -0.556 nan 4.170 nan 0.000 0.242 46 I C 2.163 178.288 176.117 0.013 0.000 1.088 46 I CA 3.858 65.173 61.300 0.025 0.000 1.357 46 I CB -0.145 37.878 38.000 0.038 0.000 1.051 46 I HN -0.120 8.038 8.210 0.029 0.070 0.409 47 M N -1.677 117.925 119.600 0.004 0.000 2.108 47 M HA -0.547 nan 4.480 nan 0.000 0.261 47 M C 2.405 178.703 176.300 -0.002 0.000 1.066 47 M CA 4.317 59.616 55.300 -0.001 0.000 1.107 47 M CB -0.344 32.249 32.600 -0.013 0.000 1.356 47 M HN 0.056 8.346 8.290 -0.000 0.000 0.406 48 Q N -0.995 118.801 119.800 -0.006 0.000 2.119 48 Q HA -0.249 nan 4.340 nan 0.000 0.201 48 Q C 3.304 179.304 176.000 -0.000 0.000 0.972 48 Q CA 2.869 58.669 55.803 -0.005 0.000 0.847 48 Q CB -0.091 28.641 28.738 -0.010 0.000 0.903 48 Q HN -0.160 8.104 8.270 -0.009 0.000 0.433 49 L N -0.190 121.035 121.223 0.004 0.000 2.201 49 L HA -0.284 nan 4.340 nan 0.000 0.212 49 L C 1.407 178.282 176.870 0.008 0.000 1.105 49 L CA 2.779 57.623 54.840 0.007 0.000 0.775 49 L CB -0.022 42.044 42.059 0.011 0.000 0.913 49 L HN -0.032 8.117 8.230 0.004 0.084 0.440 50 L N -4.824 116.404 121.223 0.009 0.000 2.599 50 L HA -0.050 nan 4.340 nan 0.000 0.230 50 L C -0.118 176.756 176.870 0.007 0.000 1.141 50 L CA 0.171 55.017 54.840 0.010 0.000 0.877 50 L CB 0.101 42.168 42.059 0.013 0.000 1.009 50 L HN -0.484 7.611 8.230 0.008 0.140 0.447 51 N N -3.808 114.895 118.700 0.004 0.000 2.818 51 N HA -0.320 nan 4.740 nan 0.000 0.250 51 N C -0.613 174.898 175.510 0.001 0.000 1.108 51 N CA 1.128 54.179 53.050 0.003 0.000 0.745 51 N CB -1.544 36.946 38.487 0.003 0.000 1.104 51 N HN -0.142 8.017 8.380 0.004 0.223 0.557 52 L N -0.322 120.902 121.223 0.001 0.000 2.331 52 L HA 0.040 nan 4.340 nan 0.000 0.278 52 L C 0.039 176.908 176.870 -0.003 0.000 1.106 52 L CA -0.115 54.725 54.840 -0.001 0.000 0.824 52 L CB 0.427 42.485 42.059 -0.001 0.000 1.142 52 L HN -0.577 7.626 8.230 0.001 0.027 0.443 53 D N 3.861 124.260 120.400 -0.002 0.000 2.416 53 D HA -0.018 nan 4.640 nan 0.000 0.240 53 D C 0.825 177.122 176.300 -0.004 0.000 1.250 53 D CA -0.702 53.297 54.000 -0.003 0.000 0.967 53 D CB -0.514 40.285 40.800 -0.001 0.000 1.059 53 D HN 0.293 8.662 8.370 -0.001 0.000 0.512 54 L N 4.776 125.996 121.223 -0.006 0.000 2.549 54 L HA -0.211 nan 4.340 nan 0.000 0.230 54 L C 0.476 177.344 176.870 -0.002 0.000 1.162 54 L CA 1.535 56.370 54.840 -0.007 0.000 0.834 54 L CB -0.688 41.363 42.059 -0.014 0.000 0.947 54 L HN -0.087 8.139 8.230 -0.007 0.000 0.452 55 A N -1.934 120.886 122.820 -0.001 0.000 2.119 55 A HA -0.085 nan 4.320 nan 0.000 0.216 55 A C 0.286 177.871 177.584 0.002 0.000 1.152 55 A CA 0.131 52.169 52.037 0.001 0.000 0.708 55 A CB 0.453 19.453 19.000 0.000 0.000 0.805 55 A HN -0.605 7.693 8.150 -0.002 -0.150 0.460 56 D N -0.080 120.320 120.400 0.001 0.000 2.417 56 D HA -0.133 nan 4.640 nan 0.000 0.250 56 D C 1.096 177.398 176.300 0.003 0.000 1.166 56 D CA 0.632 54.632 54.000 0.001 0.000 0.881 56 D CB 1.561 42.361 40.800 0.000 0.000 1.164 56 D HN -0.651 7.679 8.370 -0.000 0.040 0.467 57 D N 6.312 126.714 120.400 0.003 0.000 2.149 57 D HA -0.408 nan 4.640 nan 0.000 0.194 57 D C 1.649 177.951 176.300 0.004 0.000 1.001 57 D CA 3.460 57.463 54.000 0.004 0.000 0.849 57 D CB -0.402 40.399 40.800 0.002 0.000 0.939 57 D HN 0.460 8.831 8.370 0.002 0.000 0.449 58 S N -0.620 115.081 115.700 0.002 0.000 2.406 58 S HA -0.143 nan 4.470 nan 0.000 0.228 58 S C 1.789 176.390 174.600 0.001 0.000 1.020 58 S CA 2.617 60.817 58.200 0.001 0.000 0.965 58 S CB 0.177 63.376 63.200 -0.001 0.000 0.798 58 S HN -0.616 7.819 8.310 0.001 -0.125 0.488 59 L N 0.387 121.611 121.223 0.001 0.000 2.354 59 L HA -0.050 nan 4.340 nan 0.000 0.212 59 L C 2.264 179.134 176.870 0.001 0.000 1.091 59 L CA 1.100 55.939 54.840 -0.002 0.000 0.828 59 L CB 0.040 42.097 42.059 -0.004 0.000 0.973 59 L HN -0.452 7.800 8.230 0.001 -0.022 0.461 60 M N 1.403 121.007 119.600 0.008 0.000 2.151 60 M HA -0.518 nan 4.480 nan 0.000 0.256 60 M C 1.156 177.481 176.300 0.041 0.000 1.072 60 M CA 4.071 59.382 55.300 0.019 0.000 1.090 60 M CB 0.023 32.636 32.600 0.022 0.000 1.294 60 M HN 0.199 8.493 8.290 0.007 0.000 0.415 61 E N -5.116 115.115 120.200 0.053 0.000 2.502 61 E HA -0.028 nan 4.350 nan 0.000 0.194 61 E C 1.514 178.154 176.600 0.065 0.000 1.062 61 E CA 0.856 57.316 56.400 0.100 0.000 0.867 61 E CB -0.102 29.639 29.700 0.069 0.000 0.888 61 E HN 0.206 8.587 8.360 0.034 0.000 0.510 62 T N 3.065 117.626 114.554 0.012 0.000 2.635 62 T HA -0.162 nan 4.350 nan 0.000 0.267 62 T C -0.646 174.021 174.700 -0.055 0.000 1.040 62 T CA 6.604 68.693 62.100 -0.019 0.000 1.156 62 T CB -2.367 66.486 68.868 -0.025 0.000 0.863 62 T HN -0.192 7.883 8.240 0.007 0.169 0.430 63 P HA -0.238 nan 4.420 nan 0.000 0.216 63 P C 1.881 179.066 177.300 -0.192 0.000 1.150 63 P CA 3.653 66.646 63.100 -0.178 0.000 0.843 63 P CB -0.253 31.299 31.700 -0.246 0.000 0.787 64 H N -2.008 117.033 119.070 -0.047 0.000 2.333 64 H HA -0.159 nan 4.556 nan 0.000 0.302 64 H C 2.538 177.832 175.328 -0.056 0.000 1.075 64 H CA 4.107 60.130 56.048 -0.042 0.000 1.348 64 H CB -0.004 29.741 29.762 -0.027 0.000 1.393 64 H HN -0.647 7.551 8.280 -0.101 0.021 0.509 65 R N -0.155 120.385 120.500 0.065 0.000 2.091 65 R HA -0.404 nan 4.340 nan 0.000 0.238 65 R C 2.599 178.863 176.300 -0.059 0.000 1.136 65 R CA 3.840 59.943 56.100 0.004 0.000 0.959 65 R CB -0.249 30.048 30.300 -0.005 0.000 0.856 65 R HN -0.086 8.232 8.270 0.081 0.000 0.437 66 I N -0.809 119.686 120.570 -0.125 0.000 2.142 66 I HA -0.500 nan 4.170 nan 0.000 0.240 66 I C 1.368 177.250 176.117 -0.390 0.000 1.078 66 I CA 3.767 64.894 61.300 -0.288 0.000 1.343 66 I CB -0.336 37.454 38.000 -0.349 0.000 1.046 66 I HN 0.352 8.502 8.210 -0.101 0.000 0.405 67 A N -0.722 121.951 122.820 -0.245 0.000 1.892 67 A HA -0.440 nan 4.320 nan 0.000 0.218 67 A C 1.588 179.174 177.584 0.003 0.000 1.188 67 A CA 3.509 55.476 52.037 -0.117 0.000 0.631 67 A CB -1.106 17.882 19.000 -0.020 0.000 0.822 67 A HN -0.312 7.727 8.150 -0.184 0.000 0.447 68 K N -1.443 118.964 120.400 0.012 0.000 2.057 68 K HA -0.345 nan 4.320 nan 0.000 0.207 68 K C 2.008 178.630 176.600 0.038 0.000 1.049 68 K CA 3.030 59.338 56.287 0.036 0.000 0.931 68 K CB -0.050 32.464 32.500 0.024 0.000 0.714 68 K HN -0.118 8.134 8.250 0.004 0.000 0.440 69 M N 0.133 119.739 119.600 0.010 0.000 2.080 69 M HA -0.477 nan 4.480 nan 0.000 0.260 69 M C 2.189 178.542 176.300 0.088 0.000 1.068 69 M CA 3.774 59.084 55.300 0.016 0.000 1.109 69 M CB 0.010 32.607 32.600 -0.005 0.000 1.342 69 M HN -0.224 8.050 8.290 -0.027 0.000 0.405 70 Y N -2.383 117.880 120.300 -0.062 0.000 2.036 70 Y HA -0.420 nan 4.550 nan 0.000 0.273 70 Y C 2.691 178.659 175.900 0.113 0.000 1.135 70 Y CA 1.817 59.932 58.100 0.026 0.000 1.106 70 Y CB -1.277 37.344 38.460 0.269 0.000 0.976 70 Y HN -0.042 8.359 8.280 0.201 0.000 0.483 71 V N -1.188 118.907 119.914 0.301 0.000 2.261 71 V HA -0.419 nan 4.120 nan 0.000 0.246 71 V C 1.973 178.130 176.094 0.104 0.000 1.047 71 V CA 3.562 65.975 62.300 0.187 0.000 1.015 71 V CB -0.728 31.184 31.823 0.148 0.000 0.642 71 V HN -0.288 8.086 8.190 0.307 0.000 0.446 72 D N -4.293 116.149 120.400 0.071 0.000 2.271 72 D HA 0.066 nan 4.640 nan 0.000 0.206 72 D C 1.062 177.360 176.300 -0.003 0.000 0.967 72 D CA 2.214 56.232 54.000 0.031 0.000 0.867 72 D CB 0.555 41.368 40.800 0.023 0.000 0.960 72 D HN 0.200 8.511 8.370 0.079 0.106 0.509 73 E N -0.934 119.250 120.200 -0.027 0.000 2.513 73 E HA 0.129 nan 4.350 nan 0.000 0.225 73 E C 2.564 179.070 176.600 -0.158 0.000 1.019 73 E CA 0.898 57.251 56.400 -0.079 0.000 1.041 73 E CB 1.378 31.032 29.700 -0.078 0.000 2.093 73 E HN -0.413 7.837 8.360 -0.006 0.106 0.551 74 I N -2.502 117.901 120.570 -0.278 0.000 2.530 74 I HA -0.333 nan 4.170 nan 0.000 0.257 74 I C 0.398 176.190 176.117 -0.542 0.000 1.179 74 I CA 3.052 64.061 61.300 -0.485 0.000 1.440 74 I CB 0.186 37.762 38.000 -0.706 0.000 1.087 74 I HN -0.269 7.795 8.210 -0.243 0.000 0.440 75 F N -3.987 115.867 119.950 -0.159 0.000 2.683 75 F HA 0.385 nan 4.527 nan 0.000 0.306 75 F C 0.877 176.564 175.800 -0.187 0.000 1.102 75 F CA -2.771 55.104 58.000 -0.209 0.000 1.244 75 F CB -0.098 38.773 39.000 -0.216 0.000 1.029 75 F HN -0.604 7.530 8.300 -0.228 0.030 0.545 76 S N 2.805 118.483 115.700 -0.036 0.000 2.440 76 S HA -0.305 nan 4.470 nan 0.000 0.238 76 S C 2.579 177.064 174.600 -0.193 0.000 1.010 76 S CA 3.392 61.555 58.200 -0.062 0.000 0.972 76 S CB -0.509 62.664 63.200 -0.045 0.000 0.774 76 S HN 0.125 8.227 8.310 -0.078 0.161 0.501 77 G N 2.053 110.611 108.800 -0.403 0.000 2.498 77 G HA2 -0.209 nan 3.960 nan 0.000 0.219 77 G HA3 -0.209 nan 3.960 nan 0.000 0.219 77 G C 0.147 174.507 174.900 -0.901 0.000 1.119 77 G CA 1.531 46.007 45.100 -1.040 0.000 0.766 77 G HN 0.115 8.185 8.290 -0.306 0.037 0.552 78 L N -2.130 118.855 121.223 -0.396 0.000 2.291 78 L HA -0.230 nan 4.340 nan 0.000 0.214 78 L C -0.108 176.675 176.870 -0.145 0.000 1.120 78 L CA 1.112 55.809 54.840 -0.240 0.000 0.799 78 L CB 0.004 41.994 42.059 -0.115 0.000 0.925 78 L HN -0.491 7.431 8.230 -0.260 0.152 0.446 79 D N -1.601 118.740 120.400 -0.097 0.000 2.412 79 D HA 0.137 nan 4.640 nan 0.000 0.224 79 D C -0.060 176.333 176.300 0.155 0.000 1.093 79 D CA -1.859 52.171 54.000 0.049 0.000 0.850 79 D CB 0.311 41.147 40.800 0.060 0.000 1.046 79 D HN -0.646 7.486 8.370 -0.139 0.154 0.507 80 Y N 5.291 125.698 120.300 0.179 0.000 2.716 80 Y HA -0.353 nan 4.550 nan 0.000 0.302 80 Y C 1.016 176.978 175.900 0.103 0.000 1.160 80 Y CA 2.168 60.385 58.100 0.195 0.000 1.362 80 Y CB -0.715 37.741 38.460 -0.008 0.000 0.988 80 Y HN 0.479 8.986 8.280 0.378 0.000 0.546 81 A N -0.163 122.779 122.820 0.203 0.000 2.119 81 A HA -0.181 nan 4.320 nan 0.000 0.217 81 A C 0.871 178.524 177.584 0.116 0.000 1.153 81 A CA 2.201 54.313 52.037 0.126 0.000 0.692 81 A CB -0.790 18.265 19.000 0.091 0.000 0.799 81 A HN -0.204 8.272 8.150 0.191 -0.211 0.458 82 N N -2.632 116.165 118.700 0.161 0.000 2.280 82 N HA 0.020 nan 4.740 nan 0.000 0.192 82 N C -0.771 174.760 175.510 0.036 0.000 1.109 82 N CA -0.267 52.865 53.050 0.137 0.000 0.855 82 N CB 0.964 39.565 38.487 0.190 0.000 0.974 82 N HN -0.332 8.032 8.380 0.223 0.150 0.482 83 F N 3.328 123.096 119.950 -0.303 0.000 2.578 83 F HA -0.081 nan 4.527 nan 0.000 0.376 83 F C -1.720 173.866 175.800 -0.356 0.000 1.085 83 F CA -1.542 56.008 58.000 -0.749 0.000 1.260 83 F CB 1.137 39.763 39.000 -0.623 0.000 1.095 83 F HN -0.701 7.482 8.300 0.115 0.187 0.573 84 P HA 0.000 nan 4.420 nan 0.000 0.271 84 P C -1.944 175.264 177.300 -0.153 0.000 1.233 84 P CA -0.536 62.342 63.100 -0.370 0.000 0.789 84 P CB 0.752 32.189 31.700 -0.438 0.000 0.951 85 K N -0.818 119.538 120.400 -0.074 0.000 2.258 85 K HA 0.091 nan 4.320 nan 0.000 0.284 85 K C -0.624 175.969 176.600 -0.012 0.000 1.051 85 K CA -0.479 55.805 56.287 -0.005 0.000 0.923 85 K CB 0.738 33.234 32.500 -0.006 0.000 1.046 85 K HN 0.141 8.338 8.250 -0.088 0.000 0.474 86 I N 3.891 124.480 120.570 0.031 0.000 2.331 86 I HA 0.074 nan 4.170 nan 0.000 0.292 86 I C -0.817 175.309 176.117 0.015 0.000 0.998 86 I CA -0.903 60.410 61.300 0.023 0.000 1.267 86 I CB 1.005 39.046 38.000 0.068 0.000 1.386 86 I HN 0.334 8.585 8.210 0.068 0.000 0.476 87 T N 5.890 120.446 114.554 0.004 0.000 2.770 87 T HA 0.376 nan 4.350 nan 0.000 0.283 87 T C -1.504 173.202 174.700 0.009 0.000 0.988 87 T CA -1.263 60.841 62.100 0.007 0.000 0.957 87 T CB 1.006 69.876 68.868 0.004 0.000 0.930 87 T HN 0.212 8.449 8.240 -0.006 0.000 0.443 88 L N 4.165 125.397 121.223 0.014 0.000 2.386 88 L HA 0.935 nan 4.340 nan 0.000 0.271 88 L C -0.646 176.239 176.870 0.025 0.000 0.993 88 L CA -1.102 53.750 54.840 0.019 0.000 0.819 88 L CB 2.458 44.527 42.059 0.017 0.000 1.294 88 L HN 0.212 8.450 8.230 0.014 0.000 0.414 89 I N -1.500 119.091 120.570 0.034 0.000 2.648 89 I HA 0.467 nan 4.170 nan 0.000 0.304 89 I C -1.162 174.978 176.117 0.037 0.000 1.009 89 I CA -2.031 59.288 61.300 0.032 0.000 1.114 89 I CB 3.535 41.554 38.000 0.032 0.000 1.293 89 I HN 0.837 9.072 8.210 0.043 0.000 0.449 90 E N 3.495 123.714 120.200 0.030 0.000 2.415 90 E HA -0.227 nan 4.350 nan 0.000 0.263 90 E C -0.131 176.490 176.600 0.035 0.000 0.995 90 E CA 0.417 56.836 56.400 0.031 0.000 0.915 90 E CB 0.655 30.368 29.700 0.023 0.000 0.951 90 E HN 0.394 8.769 8.360 0.026 0.000 0.449 91 N N 8.165 126.889 118.700 0.041 0.000 3.193 91 N HA -0.068 nan 4.740 nan 0.000 0.312 91 N C 0.535 176.062 175.510 0.028 0.000 1.261 91 N CA -1.056 52.019 53.050 0.041 0.000 1.208 91 N CB -1.258 37.259 38.487 0.050 0.000 1.471 91 N HN 0.324 8.729 8.380 0.042 0.000 0.548 92 K N 2.291 122.705 120.400 0.024 0.000 2.217 92 K HA -0.224 nan 4.320 nan 0.000 0.202 92 K C 0.807 177.416 176.600 0.014 0.000 1.051 92 K CA 2.780 59.078 56.287 0.017 0.000 0.952 92 K CB -0.163 32.346 32.500 0.016 0.000 0.736 92 K HN 0.217 8.414 8.250 0.026 0.068 0.453 93 M N -3.699 115.911 119.600 0.016 0.000 2.549 93 M HA -0.124 nan 4.480 nan 0.000 0.260 93 M C -0.540 175.765 176.300 0.008 0.000 1.076 93 M CA 0.157 55.464 55.300 0.011 0.000 1.090 93 M CB -0.270 32.337 32.600 0.012 0.000 1.418 93 M HN -0.567 7.702 8.290 0.020 0.033 0.486 94 K N -3.754 116.652 120.400 0.010 0.000 3.244 94 K HA -0.392 nan 4.320 nan 0.000 0.270 94 K C -0.661 175.939 176.600 0.000 0.000 1.016 94 K CA -0.031 56.260 56.287 0.007 0.000 0.754 94 K CB -2.588 29.915 32.500 0.005 0.000 1.326 94 K HN -0.499 7.651 8.250 0.015 0.108 0.465 95 V N -0.396 119.518 119.914 -0.001 0.000 2.508 95 V HA -0.080 nan 4.120 nan 0.000 0.281 95 V C -0.198 175.883 176.094 -0.021 0.000 1.041 95 V CA 1.126 63.416 62.300 -0.016 0.000 1.016 95 V CB 0.139 31.946 31.823 -0.027 0.000 0.984 95 V HN -0.188 8.355 8.190 0.007 -0.350 0.478 96 D N 3.776 124.160 120.400 -0.027 0.000 2.500 96 D HA 0.004 nan 4.640 nan 0.000 0.217 96 D C -0.349 175.923 176.300 -0.045 0.000 1.159 96 D CA 0.074 54.056 54.000 -0.031 0.000 0.828 96 D CB 0.799 41.584 40.800 -0.024 0.000 1.039 96 D HN 0.345 8.700 8.370 -0.025 0.000 0.512 97 E N 0.284 120.455 120.200 -0.048 0.000 2.222 97 E HA 0.121 nan 4.350 nan 0.000 0.267 97 E C -0.869 175.693 176.600 -0.064 0.000 0.963 97 E CA -1.265 55.107 56.400 -0.047 0.000 0.837 97 E CB 1.407 31.090 29.700 -0.028 0.000 1.183 97 E HN -0.353 7.979 8.360 -0.046 0.000 0.403 98 M N -1.664 117.919 119.600 -0.028 0.000 2.248 98 M HA 0.196 nan 4.480 nan 0.000 0.337 98 M C -0.465 175.799 176.300 -0.060 0.000 1.121 98 M CA 0.504 55.799 55.300 -0.009 0.000 1.155 98 M CB 0.813 33.544 32.600 0.217 0.000 1.514 98 M HN -0.041 8.243 8.290 -0.011 0.000 0.452 99 V N 3.864 123.658 119.914 -0.200 0.000 2.398 99 V HA 0.312 nan 4.120 nan 0.000 0.286 99 V C -0.986 175.088 176.094 -0.033 0.000 1.026 99 V CA -0.554 61.648 62.300 -0.164 0.000 0.868 99 V CB 0.968 32.593 31.823 -0.330 0.000 0.982 99 V HN 0.575 8.548 8.190 -0.362 0.000 0.443 100 T N 7.994 122.577 114.554 0.048 0.000 2.807 100 T HA 0.512 nan 4.350 nan 0.000 0.279 100 T C -0.944 173.803 174.700 0.078 0.000 0.993 100 T CA -0.843 61.319 62.100 0.104 0.000 0.970 100 T CB 1.158 70.101 68.868 0.125 0.000 0.950 100 T HN 0.200 8.460 8.240 0.034 0.000 0.441 101 V N 8.322 128.290 119.914 0.090 0.000 2.326 101 V HA 0.397 nan 4.120 nan 0.000 0.281 101 V C -1.511 174.599 176.094 0.027 0.000 1.015 101 V CA -1.015 61.318 62.300 0.055 0.000 0.823 101 V CB 0.862 32.729 31.823 0.072 0.000 1.009 101 V HN 1.111 9.373 8.190 0.120 0.000 0.436 102 R N 4.729 125.211 120.500 -0.030 0.000 2.691 102 R HA 0.488 nan 4.340 nan 0.000 0.259 102 R C -0.359 175.881 176.300 -0.099 0.000 1.048 102 R CA -1.239 54.808 56.100 -0.088 0.000 1.086 102 R CB 1.605 31.778 30.300 -0.211 0.000 1.166 102 R HN 0.291 8.536 8.270 -0.040 0.000 0.526 103 D N -2.711 117.626 120.400 -0.106 0.000 2.689 103 D HA -0.349 nan 4.640 nan 0.000 0.237 103 D C -0.257 176.020 176.300 -0.038 0.000 1.148 103 D CA 1.591 55.545 54.000 -0.075 0.000 0.656 103 D CB -1.466 39.270 40.800 -0.105 0.000 1.050 103 D HN 0.154 8.459 8.370 -0.108 0.000 0.426 104 I N -0.050 120.508 120.570 -0.020 0.000 2.452 104 I HA -0.078 nan 4.170 nan 0.000 0.287 104 I C 0.234 176.348 176.117 -0.006 0.000 1.079 104 I CA 0.365 61.660 61.300 -0.008 0.000 1.387 104 I CB 0.449 38.453 38.000 0.006 0.000 1.404 104 I HN -0.031 8.170 8.210 -0.016 0.000 0.522 105 T N 9.350 123.899 114.554 -0.008 0.000 2.853 105 T HA 0.055 nan 4.350 nan 0.000 0.298 105 T C -0.962 173.733 174.700 -0.008 0.000 0.978 105 T CA 0.986 63.081 62.100 -0.008 0.000 1.152 105 T CB -0.441 68.421 68.868 -0.011 0.000 0.914 105 T HN 0.367 8.601 8.240 -0.010 0.000 0.539 106 L N 8.000 129.218 121.223 -0.009 0.000 2.409 106 L HA 0.522 nan 4.340 nan 0.000 0.272 106 L C -2.348 174.507 176.870 -0.024 0.000 0.980 106 L CA -0.443 54.390 54.840 -0.013 0.000 0.826 106 L CB 3.922 45.978 42.059 -0.005 0.000 1.268 106 L HN 0.408 8.634 8.230 -0.007 0.000 0.407 107 T N 1.291 115.823 114.554 -0.037 0.000 2.881 107 T HA 0.547 nan 4.350 nan 0.000 0.291 107 T C -1.597 173.062 174.700 -0.070 0.000 0.990 107 T CA -1.465 60.604 62.100 -0.051 0.000 0.976 107 T CB 1.041 69.875 68.868 -0.057 0.000 0.970 107 T HN 0.125 8.342 8.240 -0.039 0.000 0.438 108 S N 2.778 118.433 115.700 -0.075 0.000 2.851 108 S HA 0.644 nan 4.470 nan 0.000 0.313 108 S C -1.861 172.687 174.600 -0.087 0.000 1.163 108 S CA -2.088 56.063 58.200 -0.083 0.000 0.850 108 S CB 1.800 64.963 63.200 -0.062 0.000 1.245 108 S HN 0.693 8.852 8.310 -0.071 0.108 0.558 109 T N 2.628 117.138 114.554 -0.073 0.000 2.881 109 T HA 0.562 nan 4.350 nan 0.000 0.291 109 T C -0.935 173.755 174.700 -0.017 0.000 0.990 109 T CA -0.139 61.926 62.100 -0.059 0.000 0.976 109 T CB 1.830 70.633 68.868 -0.108 0.000 0.970 109 T HN -0.094 8.110 8.240 -0.061 0.000 0.438 110 c N 6.284 124.919 118.600 0.058 0.000 2.610 110 c HA 0.352 nan 4.570 nan 0.000 0.382 110 c C 1.579 175.761 174.090 0.153 0.000 1.287 110 c CA -2.151 54.242 56.329 0.106 0.000 1.640 110 c CB -1.586 41.056 42.510 0.220 0.000 2.335 110 c HN 0.990 9.267 8.230 0.079 0.000 0.577 111 E N 6.437 126.690 120.200 0.089 0.000 2.333 111 E HA -0.484 nan 4.350 nan 0.000 0.200 111 E C 0.397 177.227 176.600 0.384 0.000 1.010 111 E CA 2.519 59.072 56.400 0.256 0.000 0.841 111 E CB -0.404 29.385 29.700 0.148 0.000 0.757 111 E HN 0.517 8.878 8.360 0.002 0.000 0.508 112 H N -2.685 116.467 119.070 0.136 0.000 2.470 112 H HA -0.061 nan 4.556 nan 0.000 0.289 112 H C 0.687 175.852 175.328 -0.272 0.000 1.033 112 H CA 1.335 57.337 56.048 -0.076 0.000 1.331 112 H CB 0.626 30.326 29.762 -0.103 0.000 1.414 112 H HN -0.018 8.267 8.280 0.117 0.065 0.545 113 H N -5.290 113.971 119.070 0.319 0.000 3.540 113 H HA 0.029 nan 4.556 nan 0.000 0.259 113 H C -0.745 174.797 175.328 0.356 0.000 1.197 113 H CA -0.521 55.672 56.048 0.243 0.000 1.136 113 H CB 1.943 31.823 29.762 0.196 0.000 1.605 113 H HN -0.605 7.896 8.280 0.411 0.025 0.657 114 F N -2.383 117.682 119.950 0.191 0.000 3.039 114 F HA -0.443 nan 4.527 nan 0.000 0.287 114 F C -1.103 174.797 175.800 0.166 0.000 0.956 114 F CA 1.086 59.187 58.000 0.168 0.000 0.971 114 F CB -2.429 36.664 39.000 0.154 0.000 0.943 114 F HN -0.052 8.654 8.300 0.676 0.000 0.766 115 V N -0.741 119.342 119.914 0.283 0.000 2.960 115 V HA 0.277 nan 4.120 nan 0.000 0.315 115 V C -0.589 175.581 176.094 0.127 0.000 1.087 115 V CA -1.630 60.787 62.300 0.195 0.000 0.982 115 V CB 3.982 35.936 31.823 0.218 0.000 1.039 115 V HN -0.595 7.776 8.190 0.301 0.000 0.437 116 T N 5.842 120.445 114.554 0.080 0.000 2.946 116 T HA 0.057 nan 4.350 nan 0.000 0.311 116 T C -0.699 174.088 174.700 0.145 0.000 1.063 116 T CA 1.979 64.109 62.100 0.049 0.000 1.139 116 T CB -0.087 68.730 68.868 -0.085 0.000 0.994 116 T HN 0.160 8.429 8.240 0.049 0.000 0.547 117 I N 5.490 126.075 120.570 0.025 0.000 2.447 117 I HA 0.418 nan 4.170 nan 0.000 0.287 117 I C -2.478 173.616 176.117 -0.037 0.000 1.023 117 I CA -0.670 60.568 61.300 -0.104 0.000 1.083 117 I CB 3.031 40.877 38.000 -0.256 0.000 1.245 117 I HN 0.390 8.589 8.210 -0.018 0.000 0.434 118 D N 7.856 128.267 120.400 0.019 0.000 2.492 118 D HA 0.756 nan 4.640 nan 0.000 0.248 118 D C -1.746 174.555 176.300 0.001 0.000 1.101 118 D CA -1.517 52.508 54.000 0.042 0.000 0.840 118 D CB 3.235 44.127 40.800 0.155 0.000 1.209 118 D HN 0.441 8.817 8.370 0.010 0.000 0.524 119 G N 3.411 112.205 108.800 -0.010 0.000 2.706 119 G HA2 0.689 nan 3.960 nan 0.000 0.307 119 G HA3 0.689 nan 3.960 nan 0.000 0.307 119 G C -2.903 171.998 174.900 0.001 0.000 1.307 119 G CA 0.186 45.283 45.100 -0.006 0.000 0.790 119 G HN 0.725 9.008 8.290 -0.012 0.000 0.503 120 K N -1.832 118.572 120.400 0.006 0.000 2.468 120 K HA 0.768 nan 4.320 nan 0.000 0.252 120 K C -2.262 174.344 176.600 0.010 0.000 0.932 120 K CA -1.239 55.050 56.287 0.005 0.000 0.794 120 K CB 4.883 37.384 32.500 0.003 0.000 1.241 120 K HN 0.651 8.907 8.250 0.009 0.000 0.428 121 A N 2.643 125.470 122.820 0.012 0.000 2.340 121 A HA 0.886 nan 4.320 nan 0.000 0.331 121 A C -1.816 175.785 177.584 0.028 0.000 1.140 121 A CA -1.972 50.081 52.037 0.026 0.000 0.801 121 A CB 2.956 21.975 19.000 0.030 0.000 1.234 121 A HN 0.614 8.768 8.150 0.007 0.000 0.469 122 T N 3.743 118.332 114.554 0.057 0.000 2.840 122 T HA 0.634 nan 4.350 nan 0.000 0.287 122 T C -1.731 173.070 174.700 0.169 0.000 0.991 122 T CA -0.158 61.990 62.100 0.079 0.000 0.964 122 T CB 1.272 70.159 68.868 0.032 0.000 0.954 122 T HN 0.527 8.813 8.240 0.075 0.000 0.438 123 V N 6.622 126.616 119.914 0.134 0.000 2.628 123 V HA 0.987 nan 4.120 nan 0.000 0.306 123 V C -2.319 173.848 176.094 0.121 0.000 1.045 123 V CA -1.836 60.519 62.300 0.091 0.000 0.905 123 V CB 3.288 35.141 31.823 0.048 0.000 0.997 123 V HN 0.853 9.106 8.190 0.104 0.000 0.436 124 A N 4.764 127.570 122.820 -0.023 0.000 2.572 124 A HA 1.115 nan 4.320 nan 0.000 0.295 124 A C -3.031 174.512 177.584 -0.068 0.000 1.072 124 A CA -1.142 50.896 52.037 0.002 0.000 0.691 124 A CB 3.632 22.668 19.000 0.061 0.000 1.291 124 A HN 0.623 8.639 8.150 -0.223 0.000 0.404 125 Y N -3.471 116.828 120.300 -0.001 0.000 2.624 125 Y HA 0.776 nan 4.550 nan 0.000 0.334 125 Y C -3.065 172.961 175.900 0.211 0.000 1.155 125 Y CA -1.830 56.333 58.100 0.106 0.000 1.046 125 Y CB 2.741 41.218 38.460 0.027 0.000 1.316 125 Y HN 0.429 8.722 8.280 0.022 0.000 0.457 126 I N 1.549 122.236 120.570 0.194 0.000 2.328 126 I HA 0.360 nan 4.170 nan 0.000 0.287 126 I C -1.996 174.165 176.117 0.073 0.000 1.012 126 I CA -3.340 57.962 61.300 0.003 0.000 1.195 126 I CB 0.724 38.731 38.000 0.012 0.000 1.350 126 I HN 0.011 8.467 8.210 0.411 0.000 0.464 127 P HA -0.124 nan 4.420 nan 0.000 0.262 127 P C -1.966 175.399 177.300 0.109 0.000 1.182 127 P CA 0.290 63.477 63.100 0.145 0.000 0.761 127 P CB 0.357 32.084 31.700 0.046 0.000 0.795 128 K N 3.930 124.409 120.400 0.132 0.000 3.533 128 K HA 0.072 nan 4.320 nan 0.000 0.215 128 K C -0.008 176.630 176.600 0.064 0.000 1.143 128 K CA 0.210 56.544 56.287 0.078 0.000 1.479 128 K CB 1.114 33.657 32.500 0.072 0.000 2.075 128 K HN 0.300 8.659 8.250 0.181 0.000 0.476 129 D N -3.017 117.418 120.400 0.058 0.000 2.249 129 D HA 0.176 nan 4.640 nan 0.000 0.205 129 D C -0.275 176.057 176.300 0.053 0.000 0.962 129 D CA 2.016 56.044 54.000 0.045 0.000 0.860 129 D CB 1.560 42.380 40.800 0.033 0.000 0.955 129 D HN 0.168 8.573 8.370 0.059 0.000 0.505 130 S N -3.585 112.158 115.700 0.071 0.000 2.599 130 S HA 0.633 nan 4.470 nan 0.000 0.287 130 S C -1.561 173.115 174.600 0.128 0.000 1.105 130 S CA -1.149 57.096 58.200 0.076 0.000 0.899 130 S CB 3.200 66.430 63.200 0.049 0.000 1.100 130 S HN -0.473 7.887 8.310 0.082 0.000 0.482 131 V N 0.172 120.159 119.914 0.123 0.000 2.513 131 V HA 0.540 nan 4.120 nan 0.000 0.299 131 V C -1.401 174.767 176.094 0.123 0.000 1.035 131 V CA -1.150 61.264 62.300 0.190 0.000 0.889 131 V CB 1.997 33.906 31.823 0.144 0.000 0.988 131 V HN 0.663 8.905 8.190 0.087 0.000 0.440 132 I N 5.745 126.385 120.570 0.117 0.000 2.566 132 I HA 0.517 nan 4.170 nan 0.000 0.303 132 I C -0.413 175.735 176.117 0.053 0.000 0.983 132 I CA -1.922 59.389 61.300 0.018 0.000 1.235 132 I CB 3.236 41.164 38.000 -0.119 0.000 1.386 132 I HN -0.103 8.255 8.210 0.247 0.000 0.494 133 G N 4.733 113.548 108.800 0.024 0.000 2.343 133 G HA2 0.027 nan 3.960 nan 0.000 0.254 133 G HA3 0.027 nan 3.960 nan 0.000 0.254 133 G C 0.307 175.223 174.900 0.028 0.000 1.277 133 G CA -0.365 44.752 45.100 0.027 0.000 0.909 133 G HN -0.218 8.077 8.290 0.009 0.000 0.502 134 L N 3.815 125.066 121.223 0.046 0.000 2.010 134 L HA -0.613 nan 4.340 nan 0.000 0.219 134 L C 1.818 178.700 176.870 0.021 0.000 1.077 134 L CA 3.400 58.269 54.840 0.048 0.000 0.773 134 L CB -0.298 41.789 42.059 0.047 0.000 0.892 134 L HN 0.351 8.612 8.230 0.051 0.000 0.436 135 S N -2.823 112.881 115.700 0.007 0.000 2.387 135 S HA -0.378 nan 4.470 nan 0.000 0.230 135 S C 1.984 176.571 174.600 -0.023 0.000 1.035 135 S CA 2.697 60.892 58.200 -0.008 0.000 1.014 135 S CB -0.717 62.476 63.200 -0.011 0.000 0.836 135 S HN 0.013 8.329 8.310 0.010 0.000 0.466 136 K N 1.300 121.683 120.400 -0.028 0.000 2.063 136 K HA -0.267 nan 4.320 nan 0.000 0.208 136 K C 2.186 178.753 176.600 -0.054 0.000 1.048 136 K CA 2.147 58.402 56.287 -0.054 0.000 0.928 136 K CB -0.854 31.616 32.500 -0.050 0.000 0.713 136 K HN -0.411 7.718 8.250 -0.016 0.112 0.442 137 I N -0.144 120.408 120.570 -0.030 0.000 2.163 137 I HA -0.579 nan 4.170 nan 0.000 0.243 137 I C 1.561 177.675 176.117 -0.005 0.000 1.085 137 I CA 3.815 65.104 61.300 -0.018 0.000 1.347 137 I CB -0.595 37.409 38.000 0.007 0.000 1.044 137 I HN -0.417 7.682 8.210 -0.018 0.101 0.408 138 N N -0.595 118.101 118.700 -0.005 0.000 2.104 138 N HA -0.372 nan 4.740 nan 0.000 0.190 138 N C 2.442 177.943 175.510 -0.015 0.000 1.024 138 N CA 3.702 56.750 53.050 -0.004 0.000 0.853 138 N CB -0.223 38.259 38.487 -0.008 0.000 1.008 138 N HN -0.721 7.656 8.380 -0.005 0.000 0.424 139 R N -0.317 120.158 120.500 -0.043 0.000 2.081 139 R HA -0.275 nan 4.340 nan 0.000 0.235 139 R C 2.471 178.717 176.300 -0.089 0.000 1.131 139 R CA 3.351 59.405 56.100 -0.076 0.000 0.960 139 R CB -0.184 30.044 30.300 -0.120 0.000 0.856 139 R HN -0.022 8.143 8.270 -0.045 0.078 0.436 140 I N 0.024 120.542 120.570 -0.087 0.000 2.226 140 I HA -0.470 nan 4.170 nan 0.000 0.245 140 I C 1.776 178.010 176.117 0.196 0.000 1.100 140 I CA 4.328 65.615 61.300 -0.022 0.000 1.374 140 I CB -0.285 37.741 38.000 0.043 0.000 1.057 140 I HN 0.162 8.323 8.210 -0.082 0.000 0.413 141 V N -0.182 119.812 119.914 0.132 0.000 2.255 141 V HA -0.584 nan 4.120 nan 0.000 0.247 141 V C 1.980 178.148 176.094 0.124 0.000 1.051 141 V CA 4.522 66.909 62.300 0.145 0.000 1.018 141 V CB -1.057 30.807 31.823 0.068 0.000 0.641 141 V HN -0.114 8.118 8.190 0.069 0.000 0.445 142 Q N -0.207 119.627 119.800 0.056 0.000 2.061 142 Q HA -0.411 nan 4.340 nan 0.000 0.204 142 Q C 1.917 177.915 176.000 -0.003 0.000 0.984 142 Q CA 3.278 59.089 55.803 0.012 0.000 0.846 142 Q CB -0.022 28.707 28.738 -0.014 0.000 0.902 142 Q HN -0.315 7.977 8.270 0.036 0.000 0.421 143 F N 1.249 121.092 119.950 -0.179 0.000 2.043 143 F HA -0.462 nan 4.527 nan 0.000 0.297 143 F C 1.775 177.381 175.800 -0.323 0.000 1.118 143 F CA 3.532 61.332 58.000 -0.333 0.000 1.202 143 F CB -0.026 38.624 39.000 -0.582 0.000 0.965 143 F HN -0.168 8.185 8.300 0.089 0.000 0.482 144 F N -4.305 115.604 119.950 -0.069 0.000 2.293 144 F HA -0.329 nan 4.527 nan 0.000 0.300 144 F C 0.829 176.536 175.800 -0.155 0.000 1.086 144 F CA 2.520 60.428 58.000 -0.154 0.000 1.375 144 F CB -0.348 38.678 39.000 0.043 0.000 1.045 144 F HN -0.591 7.831 8.300 0.203 0.000 0.516 145 A N -2.990 119.852 122.820 0.035 0.000 1.969 145 A HA -0.154 nan 4.320 nan 0.000 0.218 145 A C 1.444 178.977 177.584 -0.085 0.000 1.169 145 A CA 1.665 53.694 52.037 -0.012 0.000 0.635 145 A CB 0.045 19.038 19.000 -0.011 0.000 0.810 145 A HN -0.374 7.696 8.150 0.064 0.119 0.445 146 Q N -1.728 117.976 119.800 -0.160 0.000 3.141 146 Q HA -0.075 nan 4.340 nan 0.000 0.304 146 Q C -1.347 174.559 176.000 -0.155 0.000 1.305 146 Q CA -0.628 55.065 55.803 -0.184 0.000 0.929 146 Q CB -2.167 26.440 28.738 -0.219 0.000 1.701 146 Q HN -0.228 7.826 8.270 -0.185 0.106 0.483 147 R N -0.987 119.478 120.500 -0.058 0.000 2.692 147 R HA 0.287 nan 4.340 nan 0.000 0.269 147 R C -3.178 173.123 176.300 0.001 0.000 1.030 147 R CA -2.704 53.390 56.100 -0.010 0.000 0.882 147 R CB 2.273 32.507 30.300 -0.111 0.000 1.250 147 R HN -0.150 8.024 8.270 -0.056 0.063 0.465 148 P HA -0.072 nan 4.420 nan 0.000 0.269 148 P C -1.666 175.585 177.300 -0.083 0.000 1.252 148 P CA 0.168 63.136 63.100 -0.220 0.000 0.780 148 P CB 0.259 31.724 31.700 -0.391 0.000 0.829 149 Q N 4.337 124.109 119.800 -0.045 0.000 2.486 149 Q HA 0.426 nan 4.340 nan 0.000 0.274 149 Q C -1.609 174.374 176.000 -0.027 0.000 1.076 149 Q CA -1.977 53.815 55.803 -0.019 0.000 0.872 149 Q CB 4.597 33.332 28.738 -0.005 0.000 1.383 149 Q HN 0.844 9.085 8.270 -0.048 0.000 0.478 150 V N 0.565 120.471 119.914 -0.014 0.000 2.610 150 V HA 0.191 nan 4.120 nan 0.000 0.298 150 V C 0.123 176.234 176.094 0.028 0.000 1.067 150 V CA -0.711 61.572 62.300 -0.028 0.000 0.894 150 V CB 2.610 34.403 31.823 -0.049 0.000 1.015 150 V HN 0.168 8.360 8.190 0.003 0.000 0.432 151 Q N 7.578 127.432 119.800 0.089 0.000 2.173 151 Q HA -0.416 nan 4.340 nan 0.000 0.208 151 Q C 1.278 177.308 176.000 0.050 0.000 0.989 151 Q CA 3.707 59.564 55.803 0.090 0.000 0.872 151 Q CB 0.169 29.015 28.738 0.180 0.000 0.909 151 Q HN 0.670 9.034 8.270 0.157 0.000 0.420 152 E N -2.226 117.996 120.200 0.037 0.000 2.085 152 E HA -0.302 nan 4.350 nan 0.000 0.194 152 E C 2.461 179.069 176.600 0.013 0.000 0.994 152 E CA 3.369 59.782 56.400 0.023 0.000 0.801 152 E CB -0.858 28.853 29.700 0.020 0.000 0.743 152 E HN 0.476 8.836 8.360 0.036 0.021 0.453 153 R N -0.599 119.909 120.500 0.013 0.000 2.057 153 R HA -0.204 nan 4.340 nan 0.000 0.229 153 R C 2.094 178.390 176.300 -0.008 0.000 1.136 153 R CA 2.765 58.869 56.100 0.006 0.000 0.952 153 R CB 0.019 30.329 30.300 0.018 0.000 0.848 153 R HN -0.498 7.678 8.270 0.016 0.104 0.430 154 L N -1.257 119.969 121.223 0.005 0.000 1.997 154 L HA -0.455 nan 4.340 nan 0.000 0.216 154 L C 1.684 178.533 176.870 -0.034 0.000 1.074 154 L CA 3.637 58.479 54.840 0.003 0.000 0.763 154 L CB -0.533 41.541 42.059 0.024 0.000 0.890 154 L HN -0.053 8.186 8.230 0.016 0.000 0.434 155 T N 1.016 115.560 114.554 -0.016 0.000 2.684 155 T HA -0.365 nan 4.350 nan 0.000 0.267 155 T C 2.242 176.905 174.700 -0.061 0.000 1.036 155 T CA 5.127 67.213 62.100 -0.025 0.000 1.148 155 T CB -0.779 68.090 68.868 0.003 0.000 0.863 155 T HN -0.163 8.079 8.240 0.003 0.000 0.436 156 Q N 0.787 120.553 119.800 -0.057 0.000 2.061 156 Q HA -0.309 nan 4.340 nan 0.000 0.204 156 Q C 2.456 178.378 176.000 -0.131 0.000 0.984 156 Q CA 3.390 59.150 55.803 -0.071 0.000 0.846 156 Q CB -1.131 27.581 28.738 -0.043 0.000 0.902 156 Q HN -0.401 7.776 8.270 -0.036 0.071 0.421 157 Q N -0.214 119.473 119.800 -0.188 0.000 2.061 157 Q HA -0.321 nan 4.340 nan 0.000 0.204 157 Q C 2.612 178.261 176.000 -0.585 0.000 0.984 157 Q CA 3.279 58.847 55.803 -0.391 0.000 0.846 157 Q CB -0.019 28.441 28.738 -0.464 0.000 0.902 157 Q HN 0.046 8.235 8.270 -0.135 0.000 0.421 158 I N -0.507 119.793 120.570 -0.450 0.000 2.208 158 I HA -0.517 nan 4.170 nan 0.000 0.245 158 I C 1.922 177.935 176.117 -0.173 0.000 1.097 158 I CA 3.658 64.784 61.300 -0.290 0.000 1.363 158 I CB -0.386 37.556 38.000 -0.096 0.000 1.051 158 I HN -0.206 7.812 8.210 -0.320 0.000 0.413 159 L N -0.033 121.102 121.223 -0.147 0.000 1.970 159 L HA -0.406 nan 4.340 nan 0.000 0.212 159 L C 1.609 178.423 176.870 -0.094 0.000 1.071 159 L CA 3.799 58.572 54.840 -0.112 0.000 0.751 159 L CB -0.279 41.721 42.059 -0.098 0.000 0.889 159 L HN -0.470 7.672 8.230 -0.147 0.000 0.432 160 I N -1.785 118.723 120.570 -0.102 0.000 2.163 160 I HA -0.695 nan 4.170 nan 0.000 0.243 160 I C 1.614 177.711 176.117 -0.034 0.000 1.085 160 I CA 4.349 65.610 61.300 -0.065 0.000 1.347 160 I CB -0.644 37.318 38.000 -0.063 0.000 1.044 160 I HN -0.307 7.828 8.210 -0.126 0.000 0.408 161 A N -0.219 122.573 122.820 -0.046 0.000 1.892 161 A HA -0.370 nan 4.320 nan 0.000 0.218 161 A C 2.055 179.695 177.584 0.093 0.000 1.188 161 A CA 3.399 55.502 52.037 0.109 0.000 0.631 161 A CB -0.947 18.208 19.000 0.258 0.000 0.822 161 A HN 0.074 8.125 8.150 -0.164 0.000 0.447 162 L N -2.608 118.628 121.223 0.022 0.000 2.056 162 L HA -0.517 nan 4.340 nan 0.000 0.207 162 L C 2.445 179.290 176.870 -0.042 0.000 1.078 162 L CA 3.075 57.899 54.840 -0.027 0.000 0.749 162 L CB -0.408 41.604 42.059 -0.078 0.000 0.901 162 L HN -0.136 8.086 8.230 -0.014 0.000 0.433 163 Q N -1.318 118.464 119.800 -0.030 0.000 2.061 163 Q HA -0.447 nan 4.340 nan 0.000 0.204 163 Q C 2.777 178.774 176.000 -0.006 0.000 0.984 163 Q CA 3.713 59.507 55.803 -0.015 0.000 0.846 163 Q CB -0.178 28.554 28.738 -0.011 0.000 0.902 163 Q HN 0.225 8.473 8.270 -0.036 0.000 0.421 164 T N 2.156 116.711 114.554 0.002 0.000 2.652 164 T HA -0.232 nan 4.350 nan 0.000 0.267 164 T C 2.155 176.860 174.700 0.008 0.000 1.039 164 T CA 4.281 66.385 62.100 0.006 0.000 1.153 164 T CB -0.475 68.401 68.868 0.014 0.000 0.863 164 T HN -0.000 8.242 8.240 0.004 0.000 0.428 165 L N -1.231 120.004 121.223 0.021 0.000 2.046 165 L HA -0.262 nan 4.340 nan 0.000 0.208 165 L C 1.932 178.794 176.870 -0.013 0.000 1.077 165 L CA 2.712 57.563 54.840 0.019 0.000 0.747 165 L CB 0.041 42.132 42.059 0.053 0.000 0.896 165 L HN -0.244 8.008 8.230 0.037 0.000 0.432 166 L N -5.742 115.454 121.223 -0.044 0.000 2.418 166 L HA -0.020 nan 4.340 nan 0.000 0.218 166 L C 0.971 177.843 176.870 0.002 0.000 1.125 166 L CA 0.239 55.047 54.840 -0.053 0.000 0.835 166 L CB 0.212 42.190 42.059 -0.135 0.000 0.953 166 L HN 0.031 8.230 8.230 -0.051 0.000 0.454 167 G N -0.891 107.912 108.800 0.005 0.000 2.246 167 G HA2 -0.445 nan 3.960 nan 0.000 0.273 167 G HA3 -0.445 nan 3.960 nan 0.000 0.273 167 G C -1.387 173.531 174.900 0.031 0.000 1.055 167 G CA 0.830 45.939 45.100 0.016 0.000 0.851 167 G HN -0.232 8.020 8.290 -0.002 0.036 0.500 168 T N -1.543 113.034 114.554 0.038 0.000 2.956 168 T HA 0.204 nan 4.350 nan 0.000 0.312 168 T C -2.183 172.552 174.700 0.058 0.000 1.151 168 T CA -1.021 61.116 62.100 0.061 0.000 1.024 168 T CB 2.895 71.830 68.868 0.111 0.000 1.140 168 T HN -0.709 7.535 8.240 0.025 0.011 0.473 169 N N -0.031 118.703 118.700 0.057 0.000 2.422 169 N HA -0.056 nan 4.740 nan 0.000 0.181 169 N C -0.283 175.288 175.510 0.101 0.000 1.080 169 N CA 0.499 53.581 53.050 0.053 0.000 0.893 169 N CB 0.390 38.898 38.487 0.036 0.000 0.973 169 N HN 0.342 8.752 8.380 0.051 0.000 0.456 170 N N 0.684 119.472 118.700 0.147 0.000 2.819 170 N HA -0.029 nan 4.740 nan 0.000 0.284 170 N C -2.148 173.604 175.510 0.403 0.000 1.196 170 N CA 0.350 53.574 53.050 0.289 0.000 1.114 170 N CB -1.130 37.466 38.487 0.181 0.000 1.437 170 N HN -0.126 8.276 8.380 0.119 0.049 0.518 171 V N 0.713 120.746 119.914 0.199 0.000 2.925 171 V HA 0.776 nan 4.120 nan 0.000 0.311 171 V C -2.485 173.301 176.094 -0.514 0.000 1.104 171 V CA -1.139 61.090 62.300 -0.118 0.000 0.954 171 V CB 4.551 36.336 31.823 -0.062 0.000 1.022 171 V HN -0.066 8.199 8.190 0.180 0.033 0.427 172 A N 4.125 126.390 122.820 -0.925 0.000 2.455 172 A HA 0.954 nan 4.320 nan 0.000 0.300 172 A C -2.696 174.486 177.584 -0.669 0.000 1.040 172 A CA -1.227 50.146 52.037 -1.108 0.000 0.697 172 A CB 3.317 20.878 19.000 -2.398 0.000 1.265 172 A HN 0.770 8.431 8.150 -0.815 0.000 0.407 173 V N 2.127 121.851 119.914 -0.317 0.000 2.638 173 V HA 0.708 nan 4.120 nan 0.000 0.306 173 V C -2.137 174.012 176.094 0.092 0.000 1.052 173 V CA -0.880 61.385 62.300 -0.059 0.000 0.885 173 V CB 3.189 34.976 31.823 -0.061 0.000 0.999 173 V HN 0.705 8.723 8.190 -0.287 0.000 0.424 174 S N 4.623 120.440 115.700 0.196 0.000 2.557 174 S HA 0.950 nan 4.470 nan 0.000 0.291 174 S C -1.907 172.749 174.600 0.093 0.000 1.116 174 S CA -2.024 56.277 58.200 0.169 0.000 0.992 174 S CB 1.912 65.232 63.200 0.199 0.000 1.028 174 S HN 0.598 9.035 8.310 0.210 0.000 0.484 175 I N 6.233 126.843 120.570 0.066 0.000 2.466 175 I HA 0.564 nan 4.170 nan 0.000 0.289 175 I C -2.650 173.496 176.117 0.047 0.000 1.026 175 I CA -0.765 60.563 61.300 0.047 0.000 1.078 175 I CB 3.567 41.591 38.000 0.040 0.000 1.249 175 I HN 0.949 9.201 8.210 0.069 0.000 0.429 176 D N 7.037 127.459 120.400 0.037 0.000 2.391 176 D HA 0.738 nan 4.640 nan 0.000 0.245 176 D C -2.585 173.734 176.300 0.032 0.000 1.069 176 D CA -1.520 52.504 54.000 0.040 0.000 0.831 176 D CB 3.532 44.352 40.800 0.033 0.000 1.204 176 D HN 0.421 8.809 8.370 0.029 0.000 0.503 177 A N 3.587 126.432 122.820 0.043 0.000 2.606 177 A HA 0.864 nan 4.320 nan 0.000 0.293 177 A C -2.716 174.886 177.584 0.030 0.000 1.082 177 A CA -0.861 51.177 52.037 0.002 0.000 0.685 177 A CB 4.210 23.164 19.000 -0.078 0.000 1.284 177 A HN 0.809 9.003 8.150 0.073 0.000 0.408 178 V N 0.091 119.981 119.914 -0.040 0.000 2.435 178 V HA 0.370 nan 4.120 nan 0.000 0.290 178 V C -1.140 174.870 176.094 -0.140 0.000 1.030 178 V CA -1.016 61.245 62.300 -0.066 0.000 0.881 178 V CB 1.728 33.455 31.823 -0.160 0.000 0.983 178 V HN 0.542 8.591 8.190 -0.057 0.106 0.445 179 H N 6.561 125.548 119.070 -0.138 0.000 2.556 179 H HA 0.412 nan 4.556 nan 0.000 0.310 179 H C 0.671 175.913 175.328 -0.142 0.000 1.057 179 H CA -0.942 55.069 56.048 -0.062 0.000 1.264 179 H CB 1.106 30.860 29.762 -0.014 0.000 1.404 179 H HN 0.439 8.811 8.280 0.153 0.000 0.462 180 Y N 4.071 124.421 120.300 0.083 0.000 2.616 180 Y HA -0.207 nan 4.550 nan 0.000 0.296 180 Y C 1.660 177.591 175.900 0.052 0.000 1.154 180 Y CA 3.607 61.739 58.100 0.054 0.000 1.325 180 Y CB -0.583 37.894 38.460 0.029 0.000 1.007 180 Y HN 0.588 9.065 8.280 0.328 0.000 0.542 181 c N 0.084 118.796 118.600 0.186 0.000 2.422 181 c HA -0.318 nan 4.570 nan 0.000 0.279 181 c C 1.243 175.340 174.090 0.013 0.000 1.305 181 c CA 4.717 61.108 56.329 0.103 0.000 1.757 181 c CB -1.784 40.862 42.510 0.228 0.000 1.962 181 c HN 0.427 8.741 8.230 0.238 0.059 0.499 182 V N -0.876 119.059 119.914 0.035 0.000 2.795 182 V HA -0.181 nan 4.120 nan 0.000 0.243 182 V C 1.524 177.599 176.094 -0.031 0.000 1.069 182 V CA 3.719 66.013 62.300 -0.009 0.000 1.089 182 V CB -0.168 31.645 31.823 -0.017 0.000 0.756 182 V HN -0.045 8.038 8.190 0.074 0.151 0.471 183 K N 0.073 120.434 120.400 -0.065 0.000 2.044 183 K HA -0.173 nan 4.320 nan 0.000 0.204 183 K C 1.394 178.002 176.600 0.013 0.000 1.045 183 K CA 3.026 59.265 56.287 -0.081 0.000 0.951 183 K CB 0.244 32.586 32.500 -0.263 0.000 0.738 183 K HN -0.084 8.115 8.250 -0.085 0.000 0.443 184 A N -2.566 120.316 122.820 0.104 0.000 2.119 184 A HA -0.089 nan 4.320 nan 0.000 0.217 184 A C -0.598 177.026 177.584 0.066 0.000 1.153 184 A CA 1.452 53.576 52.037 0.146 0.000 0.692 184 A CB 0.488 19.637 19.000 0.249 0.000 0.799 184 A HN -0.283 7.831 8.150 0.128 0.113 0.458 185 R N -5.685 114.830 120.500 0.024 0.000 2.829 185 R HA 0.069 nan 4.340 nan 0.000 0.267 185 R C -0.752 175.526 176.300 -0.036 0.000 1.051 185 R CA -0.511 55.583 56.100 -0.011 0.000 0.927 185 R CB 1.779 32.062 30.300 -0.028 0.000 1.292 185 R HN -0.857 7.381 8.270 0.017 0.042 0.445 186 G N 1.247 110.021 108.800 -0.042 0.000 2.565 186 G HA2 -0.361 nan 3.960 nan 0.000 0.295 186 G HA3 -0.361 nan 3.960 nan 0.000 0.295 186 G C 0.404 175.296 174.900 -0.014 0.000 1.165 186 G CA 1.065 46.144 45.100 -0.034 0.000 0.977 186 G HN 0.231 8.500 8.290 -0.036 0.000 0.546 187 I N 4.098 124.661 120.570 -0.011 0.000 2.830 187 I HA -0.204 nan 4.170 nan 0.000 0.263 187 I C -0.585 175.527 176.117 -0.008 0.000 1.230 187 I CA -0.123 61.173 61.300 -0.006 0.000 1.480 187 I CB 0.005 38.002 38.000 -0.005 0.000 1.095 187 I HN 0.054 8.255 8.210 -0.014 0.000 0.455 188 R N -1.749 118.745 120.500 -0.010 0.000 3.188 188 R HA -0.340 nan 4.340 nan 0.000 0.247 188 R C -1.236 175.056 176.300 -0.013 0.000 0.918 188 R CA 0.541 56.637 56.100 -0.007 0.000 0.629 188 R CB -2.634 27.668 30.300 0.002 0.000 1.087 188 R HN -0.500 7.721 8.270 -0.014 0.040 0.462 189 D N -0.063 120.323 120.400 -0.023 0.000 2.365 189 D HA 0.043 nan 4.640 nan 0.000 0.237 189 D C -0.506 175.771 176.300 -0.039 0.000 1.190 189 D CA -0.170 53.815 54.000 -0.026 0.000 0.867 189 D CB 0.578 41.362 40.800 -0.026 0.000 1.050 189 D HN -0.550 7.805 8.370 -0.026 0.000 0.491 190 A N 4.380 127.183 122.820 -0.029 0.000 2.209 190 A HA 0.049 nan 4.320 nan 0.000 0.212 190 A C 0.620 178.180 177.584 -0.040 0.000 1.158 190 A CA 1.546 53.562 52.037 -0.034 0.000 0.742 190 A CB 0.610 19.601 19.000 -0.014 0.000 0.790 190 A HN 0.296 8.434 8.150 -0.019 0.000 0.472 191 T N -7.431 107.103 114.554 -0.035 0.000 2.958 191 T HA 0.216 nan 4.350 nan 0.000 0.256 191 T C 0.572 175.255 174.700 -0.028 0.000 0.983 191 T CA -0.525 61.557 62.100 -0.029 0.000 0.924 191 T CB 0.835 69.691 68.868 -0.019 0.000 1.136 191 T HN -0.434 8.014 8.240 -0.031 -0.227 0.506 192 S N 4.137 119.819 115.700 -0.030 0.000 2.579 192 S HA -0.011 nan 4.470 nan 0.000 0.275 192 S C -0.695 173.896 174.600 -0.016 0.000 1.345 192 S CA 0.325 58.513 58.200 -0.021 0.000 1.031 192 S CB 0.850 64.036 63.200 -0.022 0.000 0.892 192 S HN -0.471 8.080 8.310 -0.034 -0.261 0.529 193 A N 1.576 124.398 122.820 0.004 0.000 2.515 193 A HA 0.438 nan 4.320 nan 0.000 0.298 193 A C -1.228 176.381 177.584 0.042 0.000 1.059 193 A CA -0.248 51.807 52.037 0.030 0.000 0.698 193 A CB 2.467 21.482 19.000 0.024 0.000 1.289 193 A HN 0.070 8.221 8.150 0.002 0.000 0.404 194 T N 3.858 118.462 114.554 0.084 0.000 2.824 194 T HA 0.311 nan 4.350 nan 0.000 0.280 194 T C -0.927 173.820 174.700 0.078 0.000 0.995 194 T CA -0.432 61.709 62.100 0.068 0.000 1.009 194 T CB 1.575 70.480 68.868 0.061 0.000 0.955 194 T HN 0.449 8.773 8.240 0.140 0.000 0.452 195 T N 6.822 121.408 114.554 0.054 0.000 2.812 195 T HA 0.683 nan 4.350 nan 0.000 0.282 195 T C -0.960 173.771 174.700 0.052 0.000 0.990 195 T CA -0.550 61.581 62.100 0.052 0.000 0.960 195 T CB 1.621 70.513 68.868 0.041 0.000 0.948 195 T HN 0.322 8.586 8.240 0.041 0.000 0.438 196 T N 3.733 118.322 114.554 0.059 0.000 2.886 196 T HA 0.496 nan 4.350 nan 0.000 0.292 196 T C -1.335 173.404 174.700 0.064 0.000 1.012 196 T CA -1.732 60.401 62.100 0.055 0.000 0.982 196 T CB 2.826 71.725 68.868 0.051 0.000 1.018 196 T HN 0.619 8.896 8.240 0.062 0.000 0.451 197 T N -1.324 113.271 114.554 0.069 0.000 2.900 197 T HA 0.709 nan 4.350 nan 0.000 0.295 197 T C -1.525 173.207 174.700 0.054 0.000 1.044 197 T CA -2.463 59.691 62.100 0.090 0.000 0.995 197 T CB 1.963 70.919 68.868 0.148 0.000 1.072 197 T HN 0.124 8.401 8.240 0.061 0.000 0.473 198 S N 1.437 117.151 115.700 0.024 0.000 2.672 198 S HA 0.347 nan 4.470 nan 0.000 0.291 198 S C -1.885 172.679 174.600 -0.061 0.000 1.145 198 S CA -0.798 57.395 58.200 -0.012 0.000 1.013 198 S CB 1.817 64.999 63.200 -0.030 0.000 1.017 198 S HN 0.978 9.303 8.310 0.025 0.000 0.487 199 L N 3.494 124.695 121.223 -0.037 0.000 2.346 199 L HA 0.802 nan 4.340 nan 0.000 0.276 199 L C -1.048 175.818 176.870 -0.006 0.000 1.006 199 L CA -1.031 53.776 54.840 -0.056 0.000 0.817 199 L CB 2.097 44.175 42.059 0.033 0.000 1.272 199 L HN 0.404 8.632 8.230 -0.004 0.000 0.421 200 G N -0.503 108.303 108.800 0.009 0.000 2.473 200 G HA2 0.455 nan 3.960 nan 0.000 0.321 200 G HA3 0.455 nan 3.960 nan 0.000 0.321 200 G C -1.134 173.847 174.900 0.134 0.000 1.200 200 G CA -1.607 43.523 45.100 0.050 0.000 0.963 200 G HN 0.406 8.675 8.290 -0.036 0.000 0.483 201 G N 1.249 110.097 108.800 0.080 0.000 2.634 201 G HA2 -0.478 nan 3.960 nan 0.000 0.309 201 G HA3 -0.478 nan 3.960 nan 0.000 0.309 201 G C 1.250 176.164 174.900 0.023 0.000 1.265 201 G CA 1.042 46.177 45.100 0.058 0.000 0.998 201 G HN -0.074 8.246 8.290 0.050 0.000 0.551 202 L N 2.348 123.539 121.223 -0.054 0.000 2.187 202 L HA -0.397 nan 4.340 nan 0.000 0.213 202 L C 2.536 179.288 176.870 -0.196 0.000 1.100 202 L CA 2.680 57.418 54.840 -0.169 0.000 0.765 202 L CB -0.131 41.749 42.059 -0.297 0.000 0.904 202 L HN 0.243 8.872 8.230 -0.045 -0.425 0.437 203 F N -3.415 116.499 119.950 -0.060 0.000 2.494 203 F HA -0.354 nan 4.527 nan 0.000 0.298 203 F C 1.213 176.982 175.800 -0.053 0.000 1.106 203 F CA 3.282 61.238 58.000 -0.073 0.000 1.452 203 F CB -0.683 38.215 39.000 -0.169 0.000 1.085 203 F HN -0.481 7.832 8.300 0.069 0.029 0.569 204 K N -1.888 118.569 120.400 0.096 0.000 2.344 204 K HA 0.025 nan 4.320 nan 0.000 0.200 204 K C 1.844 178.446 176.600 0.003 0.000 1.132 204 K CA 1.548 57.865 56.287 0.050 0.000 0.935 204 K CB 0.978 33.506 32.500 0.046 0.000 1.089 204 K HN -0.293 7.827 8.250 0.074 0.173 0.496 205 S N 0.550 116.241 115.700 -0.014 0.000 2.329 205 S HA -0.142 nan 4.470 nan 0.000 0.215 205 S C 0.334 174.902 174.600 -0.054 0.000 1.031 205 S CA 2.846 61.027 58.200 -0.032 0.000 0.985 205 S CB 0.418 63.598 63.200 -0.034 0.000 0.917 205 S HN -0.202 8.104 8.310 -0.007 0.000 0.441 206 S N 2.661 118.314 115.700 -0.079 0.000 2.430 206 S HA -0.009 nan 4.470 nan 0.000 0.282 206 S C 0.370 174.902 174.600 -0.114 0.000 1.186 206 S CA -0.605 57.539 58.200 -0.094 0.000 1.060 206 S CB 0.152 63.279 63.200 -0.121 0.000 0.966 206 S HN -0.430 7.720 8.310 -0.090 0.106 0.501 207 Q N 9.304 129.031 119.800 -0.123 0.000 2.170 207 Q HA -0.377 nan 4.340 nan 0.000 0.203 207 Q C 1.418 177.293 176.000 -0.208 0.000 0.976 207 Q CA 3.493 59.160 55.803 -0.227 0.000 0.858 207 Q CB -0.164 28.476 28.738 -0.164 0.000 0.907 207 Q HN 0.809 9.024 8.270 -0.090 0.000 0.433 208 N N -0.836 117.813 118.700 -0.084 0.000 2.058 208 N HA -0.260 nan 4.740 nan 0.000 0.191 208 N C 2.017 177.518 175.510 -0.016 0.000 1.037 208 N CA 3.359 56.396 53.050 -0.020 0.000 0.848 208 N CB -0.269 38.204 38.487 -0.023 0.000 1.021 208 N HN -0.097 8.215 8.380 -0.077 0.022 0.422 209 T N 3.394 117.901 114.554 -0.078 0.000 2.708 209 T HA -0.299 nan 4.350 nan 0.000 0.266 209 T C 1.812 176.523 174.700 0.019 0.000 1.037 209 T CA 4.316 66.344 62.100 -0.120 0.000 1.146 209 T CB -0.447 68.221 68.868 -0.334 0.000 0.865 209 T HN -0.485 7.692 8.240 -0.106 0.000 0.435 210 R N 1.584 122.090 120.500 0.010 0.000 2.094 210 R HA -0.488 nan 4.340 nan 0.000 0.239 210 R C 1.937 178.380 176.300 0.239 0.000 1.137 210 R CA 3.834 60.017 56.100 0.138 0.000 0.943 210 R CB -0.070 30.199 30.300 -0.051 0.000 0.850 210 R HN 0.257 8.480 8.270 -0.079 0.000 0.433 211 H N -1.633 117.523 119.070 0.143 0.000 2.423 211 H HA -0.247 nan 4.556 nan 0.000 0.297 211 H C 2.705 178.098 175.328 0.109 0.000 1.075 211 H CA 2.676 58.789 56.048 0.108 0.000 1.342 211 H CB 0.025 29.823 29.762 0.061 0.000 1.395 211 H HN 0.043 8.277 8.280 -0.076 0.000 0.530 212 E N 0.247 120.590 120.200 0.239 0.000 2.085 212 E HA -0.421 nan 4.350 nan 0.000 0.194 212 E C 2.213 178.948 176.600 0.225 0.000 0.994 212 E CA 2.906 59.416 56.400 0.182 0.000 0.801 212 E CB -0.148 29.638 29.700 0.144 0.000 0.743 212 E HN -0.476 8.007 8.360 0.205 0.000 0.453 213 F N 0.934 121.008 119.950 0.206 0.000 2.060 213 F HA -0.333 nan 4.527 nan 0.000 0.295 213 F C 1.247 177.131 175.800 0.141 0.000 1.120 213 F CA 2.984 61.115 58.000 0.219 0.000 1.205 213 F CB 0.282 39.486 39.000 0.341 0.000 0.986 213 F HN -0.344 8.245 8.300 0.480 0.000 0.470 214 L N -2.788 118.427 121.223 -0.013 0.000 2.043 214 L HA -0.456 nan 4.340 nan 0.000 0.212 214 L C 1.838 178.622 176.870 -0.143 0.000 1.075 214 L CA 2.733 57.493 54.840 -0.133 0.000 0.752 214 L CB -0.542 41.595 42.059 0.131 0.000 0.891 214 L HN -0.101 8.335 8.230 0.342 0.000 0.432 215 R N -2.282 118.190 120.500 -0.046 0.000 2.120 215 R HA -0.225 nan 4.340 nan 0.000 0.234 215 R C 0.812 177.061 176.300 -0.086 0.000 1.123 215 R CA 2.153 58.221 56.100 -0.052 0.000 0.975 215 R CB 0.267 30.562 30.300 -0.008 0.000 0.866 215 R HN 0.149 8.324 8.270 0.034 0.115 0.446 216 A N -1.846 120.909 122.820 -0.109 0.000 2.016 216 A HA -0.024 nan 4.320 nan 0.000 0.217 216 A C -0.253 177.266 177.584 -0.108 0.000 1.162 216 A CA 1.107 53.098 52.037 -0.077 0.000 0.662 216 A CB 0.741 19.718 19.000 -0.038 0.000 0.812 216 A HN -0.503 7.452 8.150 -0.117 0.125 0.450 217 V N -1.437 118.304 119.914 -0.288 0.000 2.694 217 V HA -0.260 nan 4.120 nan 0.000 0.306 217 V C 0.285 176.331 176.094 -0.080 0.000 1.054 217 V CA 1.071 63.215 62.300 -0.260 0.000 1.161 217 V CB -0.924 30.664 31.823 -0.391 0.000 0.916 217 V HN -0.571 7.245 8.190 -0.398 0.135 0.490 218 R N 5.815 126.316 120.500 0.000 0.000 1.041 218 R HA -0.370 nan 4.340 nan 0.000 0.426 218 R C -1.895 174.497 176.300 0.154 0.000 1.363 218 R CA 0.411 56.544 56.100 0.055 0.000 1.277 218 R CB 0.038 30.337 30.300 -0.003 0.000 3.597 218 R HN 0.498 8.749 8.270 -0.031 0.000 0.505 219 H N 1.992 120.959 119.070 -0.171 0.000 3.766 219 H HA 0.315 nan 4.556 nan 0.000 0.346 219 H C -1.387 173.771 175.328 -0.283 0.000 1.689 219 H CA -1.458 54.418 56.048 -0.286 0.000 1.205 219 H CB 3.385 33.057 29.762 -0.150 0.000 1.575 219 H HN 0.341 8.687 8.280 0.110 0.000 0.704 220 H N -0.223 118.919 119.070 0.119 0.000 2.637 220 H HA 0.194 nan 4.556 nan 0.000 0.363 220 H C -0.901 174.459 175.328 0.055 0.000 1.131 220 H CA -0.801 55.279 56.048 0.054 0.000 1.183 220 H CB 2.364 32.136 29.762 0.017 0.000 1.637 220 H HN 0.079 8.407 8.280 0.080 0.000 0.531 221 N N 0.000 118.802 118.700 0.171 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.108 53.050 0.096 0.000 0.885 221 N CB 0.000 38.535 38.487 0.079 0.000 1.341 221 N HN 0.000 8.485 8.380 0.176 0.000 0.667