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 3jsk_1_E DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXXKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.896 174.900 -0.007 0.000 0.946 35 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 36 L N 0.579 121.798 121.223 -0.008 0.000 2.468 36 L HA 0.431 4.771 4.340 0.000 0.000 0.253 36 L C 1.410 178.276 176.870 -0.006 0.000 1.237 36 L CA -0.402 54.434 54.840 -0.008 0.000 0.823 36 L CB 0.779 42.832 42.059 -0.010 0.000 1.124 36 L HN 0.734 nan 8.230 nan 0.000 0.504 37 S N -0.750 114.947 115.700 -0.006 0.000 2.562 37 S HA 0.218 4.688 4.470 0.000 0.000 0.275 37 S C 0.593 175.190 174.600 -0.005 0.000 1.281 37 S CA -0.873 57.325 58.200 -0.004 0.000 1.045 37 S CB 1.595 64.793 63.200 -0.002 0.000 0.962 37 S HN 0.539 nan 8.310 nan 0.000 0.503 38 K N 1.966 122.363 120.400 -0.004 0.000 2.034 38 K HA -0.122 4.198 4.320 0.000 0.000 0.214 38 K C -0.974 175.624 176.600 -0.004 0.000 1.051 38 K CA 1.983 58.268 56.287 -0.004 0.000 0.931 38 K CB -1.538 30.960 32.500 -0.003 0.000 0.715 38 K HN 0.489 nan 8.250 nan 0.000 0.446 39 P HA -0.214 nan 4.420 nan 0.000 0.216 39 P C 1.352 178.651 177.300 -0.002 0.000 1.157 39 P CA 1.017 64.117 63.100 0.000 0.000 0.880 39 P CB 0.066 31.768 31.700 0.003 0.000 0.791 40 L N -0.888 120.332 121.223 -0.004 0.000 1.994 40 L HA -0.130 4.210 4.340 0.000 0.000 0.208 40 L C 2.251 179.111 176.870 -0.016 0.000 1.071 40 L CA 1.752 56.586 54.840 -0.010 0.000 0.745 40 L CB -1.475 40.578 42.059 -0.010 0.000 0.892 40 L HN -0.131 nan 8.230 nan 0.000 0.431 41 L N -0.605 120.609 121.223 -0.014 0.000 2.137 41 L HA -0.279 4.061 4.340 0.000 0.000 0.213 41 L C 2.454 179.315 176.870 -0.015 0.000 1.085 41 L CA 1.613 56.444 54.840 -0.015 0.000 0.760 41 L CB -0.529 41.523 42.059 -0.011 0.000 0.893 41 L HN 0.425 nan 8.230 nan 0.000 0.434 42 E N -0.573 119.621 120.200 -0.010 0.000 2.158 42 E HA -0.187 4.163 4.350 0.000 0.000 0.191 42 E C 1.980 178.576 176.600 -0.007 0.000 0.982 42 E CA 0.489 56.885 56.400 -0.007 0.000 0.823 42 E CB 0.076 29.774 29.700 -0.003 0.000 0.766 42 E HN 0.252 nan 8.360 nan 0.000 0.468 43 L N 0.468 121.685 121.223 -0.010 0.000 2.044 43 L HA -0.094 4.246 4.340 0.000 0.000 0.205 43 L C 1.979 178.823 176.870 -0.043 0.000 1.075 43 L CA 1.554 56.387 54.840 -0.011 0.000 0.747 43 L CB -0.318 41.733 42.059 -0.013 0.000 0.903 43 L HN 0.141 nan 8.230 nan 0.000 0.435 44 M N -0.134 119.432 119.600 -0.057 0.000 2.147 44 M HA -0.255 4.225 4.480 0.000 0.000 0.253 44 M C -0.228 176.031 176.300 -0.068 0.000 1.075 44 M CA 2.727 57.981 55.300 -0.076 0.000 1.085 44 M CB -1.807 30.760 32.600 -0.055 0.000 1.305 44 M HN 0.182 nan 8.290 nan 0.000 0.409 45 P HA -0.080 nan 4.420 nan 0.000 0.225 45 P C 0.997 178.284 177.300 -0.021 0.000 1.148 45 P CA 1.169 64.252 63.100 -0.028 0.000 0.779 45 P CB -0.177 31.514 31.700 -0.016 0.000 0.780 46 T N -0.664 113.879 114.554 -0.018 0.000 2.985 46 T HA 0.043 4.393 4.350 0.000 0.000 0.266 46 T C 0.768 175.470 174.700 0.005 0.000 1.076 46 T CA 0.335 62.450 62.100 0.024 0.000 1.135 46 T CB -0.502 68.412 68.868 0.076 0.000 0.890 46 T HN 0.050 nan 8.240 nan 0.000 0.480 47 L N 1.562 122.707 121.223 -0.131 0.000 2.462 47 L HA 0.391 4.731 4.340 0.000 0.000 0.272 47 L C 1.500 178.304 176.870 -0.110 0.000 1.166 47 L CA 0.195 54.881 54.840 -0.258 0.000 0.880 47 L CB -0.093 41.759 42.059 -0.346 0.000 1.142 47 L HN 0.427 nan 8.230 nan 0.000 0.473 48 G N 1.671 110.437 108.800 -0.056 0.000 2.141 48 G HA2 -0.227 3.733 3.960 0.000 0.000 0.231 48 G HA3 -0.227 3.733 3.960 0.000 0.000 0.231 48 G C 0.144 175.059 174.900 0.024 0.000 0.984 48 G CA 0.110 45.205 45.100 -0.008 0.000 0.660 48 G HN 0.870 nan 8.290 nan 0.000 0.525 49 T N -3.601 110.986 114.554 0.054 0.000 2.901 49 T HA 0.618 4.968 4.350 0.000 0.000 0.293 49 T C 0.492 175.239 174.700 0.079 0.000 1.084 49 T CA 0.209 62.342 62.100 0.054 0.000 1.008 49 T CB 1.978 70.870 68.868 0.041 0.000 1.170 49 T HN -0.181 nan 8.240 nan 0.000 0.509 50 D N 0.582 121.012 120.400 0.051 0.000 2.310 50 D HA 0.036 4.676 4.640 0.000 0.000 0.212 50 D C 2.037 178.355 176.300 0.029 0.000 0.965 50 D CA 1.101 55.125 54.000 0.039 0.000 0.879 50 D CB -0.279 40.533 40.800 0.021 0.000 0.921 50 D HN 0.743 nan 8.370 nan 0.000 0.510 51 A N 0.207 123.052 122.820 0.042 0.000 2.168 51 A HA -0.035 4.285 4.320 0.000 0.000 0.215 51 A C 0.768 178.372 177.584 0.032 0.000 1.152 51 A CA 0.005 52.058 52.037 0.026 0.000 0.716 51 A CB -0.348 18.671 19.000 0.032 0.000 0.794 51 A HN 0.169 nan 8.150 nan 0.000 0.465 52 F N 0.057 119.972 119.950 -0.057 0.000 2.404 52 F HA 0.590 5.117 4.527 0.000 0.000 0.339 52 F C -0.025 175.718 175.800 -0.094 0.000 1.105 52 F CA 0.099 58.040 58.000 -0.098 0.000 1.087 52 F CB 1.559 40.489 39.000 -0.116 0.000 1.143 52 F HN -0.087 nan 8.300 nan 0.000 0.491 53 T N 5.811 119.466 114.554 -1.498 0.000 2.977 53 T HA 0.402 4.752 4.350 0.000 0.000 0.345 53 T C -1.355 172.739 174.700 -1.009 0.000 1.562 53 T CA -0.513 60.967 62.100 -1.033 0.000 1.090 53 T CB 0.306 68.943 68.868 -0.384 0.000 1.383 53 T HN 0.386 nan 8.240 nan 0.000 0.484 54 F N 2.273 121.905 119.950 -0.529 0.000 2.382 54 F HA 0.532 5.059 4.527 0.000 0.000 0.331 54 F C 1.555 177.256 175.800 -0.164 0.000 1.121 54 F CA -0.120 57.724 58.000 -0.259 0.000 1.183 54 F CB 1.198 40.147 39.000 -0.085 0.000 1.207 54 F HN 0.468 nan 8.300 nan 0.000 0.555 55 S N 1.924 117.689 115.700 0.109 0.000 2.576 55 S HA 0.149 4.619 4.470 0.000 0.000 0.272 55 S C -2.251 172.381 174.600 0.052 0.000 1.352 55 S CA -0.911 57.317 58.200 0.046 0.000 1.021 55 S CB -0.055 63.175 63.200 0.049 0.000 0.887 55 S HN 0.287 nan 8.310 nan 0.000 0.542 56 P HA 0.407 nan 4.420 nan 0.000 0.268 56 P C -0.881 176.426 177.300 0.012 0.000 1.204 56 P CA -0.139 62.969 63.100 0.013 0.000 0.768 56 P CB 0.344 32.046 31.700 0.004 0.000 0.842 57 I N 1.902 122.474 120.570 0.003 0.000 2.894 57 I HA 0.592 4.762 4.170 0.000 0.000 0.302 57 I C -1.070 175.041 176.117 -0.011 0.000 1.188 57 I CA -1.180 60.117 61.300 -0.006 0.000 1.014 57 I CB 2.345 40.333 38.000 -0.019 0.000 1.242 57 I HN 0.123 nan 8.210 nan 0.000 0.430 58 R N 3.304 123.798 120.500 -0.011 0.000 2.599 58 R HA 0.555 4.895 4.340 0.000 0.000 0.295 58 R C 0.326 176.617 176.300 -0.015 0.000 0.963 58 R CA -0.204 55.889 56.100 -0.012 0.000 0.883 58 R CB 1.466 31.762 30.300 -0.007 0.000 1.171 58 R HN 0.628 nan 8.270 nan 0.000 0.450 59 E N 0.893 121.081 120.200 -0.019 0.000 2.070 59 E HA -0.227 4.123 4.350 0.000 0.000 0.197 59 E C 1.401 177.991 176.600 -0.017 0.000 1.004 59 E CA 2.456 58.843 56.400 -0.022 0.000 0.805 59 E CB -0.121 29.564 29.700 -0.024 0.000 0.744 59 E HN 0.785 nan 8.360 nan 0.000 0.451 60 S N -0.245 115.447 115.700 -0.012 0.000 2.402 60 S HA -0.235 4.235 4.470 0.000 0.000 0.233 60 S C 2.039 176.638 174.600 -0.002 0.000 1.030 60 S CA 1.684 59.880 58.200 -0.007 0.000 1.003 60 S CB -0.890 62.307 63.200 -0.005 0.000 0.813 60 S HN 0.205 nan 8.310 nan 0.000 0.477 61 T N 2.437 116.989 114.554 -0.002 0.000 2.674 61 T HA -0.044 4.306 4.350 0.000 0.000 0.265 61 T C 1.952 176.655 174.700 0.005 0.000 1.039 61 T CA 1.558 63.660 62.100 0.003 0.000 1.150 61 T CB -0.691 68.179 68.868 0.002 0.000 0.864 61 T HN 0.326 nan 8.240 nan 0.000 0.427 62 V N 1.348 121.260 119.914 -0.004 0.000 2.287 62 V HA -0.196 3.924 4.120 0.000 0.000 0.248 62 V C 2.714 178.809 176.094 0.000 0.000 1.053 62 V CA 2.044 64.341 62.300 -0.005 0.000 1.027 62 V CB -1.038 30.772 31.823 -0.021 0.000 0.646 62 V HN 0.512 nan 8.190 nan 0.000 0.447 63 S N -0.154 115.543 115.700 -0.004 0.000 2.359 63 S HA -0.292 4.178 4.470 0.000 0.000 0.222 63 S C 2.188 176.798 174.600 0.018 0.000 1.038 63 S CA 2.158 60.357 58.200 -0.001 0.000 1.051 63 S CB -0.306 62.890 63.200 -0.007 0.000 0.944 63 S HN 0.570 nan 8.310 nan 0.000 0.433 64 R N 0.564 121.077 120.500 0.021 0.000 2.152 64 R HA 0.023 4.363 4.340 0.000 0.000 0.232 64 R C 2.526 178.857 176.300 0.053 0.000 1.117 64 R CA 1.145 57.267 56.100 0.036 0.000 0.981 64 R CB -0.488 29.828 30.300 0.026 0.000 0.870 64 R HN 0.516 nan 8.270 nan 0.000 0.451 65 A N 0.440 123.286 122.820 0.043 0.000 2.015 65 A HA -0.120 4.200 4.320 0.000 0.000 0.219 65 A C 2.001 179.627 177.584 0.070 0.000 1.163 65 A CA 1.180 53.248 52.037 0.051 0.000 0.646 65 A CB -0.211 18.810 19.000 0.035 0.000 0.806 65 A HN 0.187 nan 8.150 nan 0.000 0.448 66 M N -0.874 118.766 119.600 0.067 0.000 2.276 66 M HA -0.054 4.426 4.480 0.000 0.000 0.262 66 M C 2.499 178.892 176.300 0.154 0.000 1.098 66 M CA 1.690 57.044 55.300 0.088 0.000 1.167 66 M CB -0.632 31.990 32.600 0.038 0.000 1.337 66 M HN 0.573 nan 8.290 nan 0.000 0.446 67 T N -0.807 113.828 114.554 0.134 0.000 2.788 67 T HA -0.177 4.173 4.350 0.000 0.000 0.268 67 T C 1.885 176.747 174.700 0.270 0.000 1.044 67 T CA 1.366 63.584 62.100 0.197 0.000 1.139 67 T CB -0.457 68.485 68.868 0.125 0.000 0.867 67 T HN 0.304 nan 8.240 nan 0.000 0.454 68 R N 0.860 121.483 120.500 0.205 0.000 2.081 68 R HA 0.024 4.364 4.340 0.000 0.000 0.235 68 R C 2.892 179.355 176.300 0.271 0.000 1.131 68 R CA 1.290 57.533 56.100 0.238 0.000 0.960 68 R CB -0.102 30.290 30.300 0.153 0.000 0.856 68 R HN 0.423 nan 8.270 nan 0.000 0.436 69 R N -1.476 119.149 120.500 0.209 0.000 2.115 69 R HA -0.125 4.215 4.340 0.000 0.000 0.226 69 R C 1.985 178.401 176.300 0.193 0.000 1.100 69 R CA 1.166 57.365 56.100 0.166 0.000 0.980 69 R CB -0.248 30.129 30.300 0.128 0.000 0.875 69 R HN 0.284 nan 8.270 nan 0.000 0.445 70 Y N 0.388 120.783 120.300 0.159 0.000 2.263 70 Y HA -0.190 4.360 4.550 0.000 0.000 0.292 70 Y C 1.939 177.982 175.900 0.237 0.000 1.130 70 Y CA 1.193 59.414 58.100 0.201 0.000 1.179 70 Y CB -0.204 38.392 38.460 0.227 0.000 0.998 70 Y HN 0.005 nan 8.280 nan 0.000 0.532 71 F N 0.081 120.163 119.950 0.220 0.000 2.146 71 F HA -0.131 4.396 4.527 0.000 0.000 0.298 71 F C 2.258 178.109 175.800 0.084 0.000 1.096 71 F CA 1.557 59.641 58.000 0.140 0.000 1.275 71 F CB -0.641 38.435 39.000 0.127 0.000 1.008 71 F HN -0.004 nan 8.300 nan 0.000 0.480 72 A N 0.705 123.370 122.820 -0.259 0.000 1.873 72 A HA -0.255 4.066 4.320 0.000 0.000 0.218 72 A C 2.003 179.437 177.584 -0.249 0.000 1.193 72 A CA 2.220 54.038 52.037 -0.364 0.000 0.629 72 A CB -1.211 17.743 19.000 -0.076 0.000 0.826 72 A HN 0.536 nan 8.150 nan 0.000 0.447 73 D N -0.521 119.814 120.400 -0.108 0.000 2.097 73 D HA -0.120 4.520 4.640 0.000 0.000 0.195 73 D C 1.776 178.168 176.300 0.154 0.000 0.989 73 D CA 1.095 55.105 54.000 0.018 0.000 0.827 73 D CB -0.394 40.293 40.800 -0.187 0.000 0.966 73 D HN 0.278 nan 8.370 nan 0.000 0.456 74 L N 0.964 122.168 121.223 -0.032 0.000 2.191 74 L HA -0.139 4.201 4.340 0.000 0.000 0.212 74 L C 1.719 178.528 176.870 -0.102 0.000 1.103 74 L CA 1.536 56.323 54.840 -0.088 0.000 0.769 74 L CB -0.432 41.570 42.059 -0.094 0.000 0.908 74 L HN -0.080 nan 8.230 nan 0.000 0.438 75 D N -1.484 118.775 120.400 -0.235 0.000 2.201 75 D HA -0.023 4.617 4.640 0.000 0.000 0.209 75 D C 2.140 178.349 176.300 -0.151 0.000 0.961 75 D CA 1.015 54.859 54.000 -0.260 0.000 0.861 75 D CB 0.205 40.620 40.800 -0.642 0.000 0.997 75 D HN 0.204 nan 8.370 nan 0.000 0.486 76 A N -0.637 122.103 122.820 -0.133 0.000 1.968 76 A HA -0.112 4.208 4.320 0.000 0.000 0.217 76 A C 1.767 179.246 177.584 -0.175 0.000 1.169 76 A CA 1.038 52.992 52.037 -0.138 0.000 0.638 76 A CB -0.654 18.258 19.000 -0.148 0.000 0.812 76 A HN 0.422 nan 8.150 nan 0.000 0.446 77 H N -1.144 117.918 119.070 -0.014 0.000 2.539 77 H HA 0.286 4.843 4.556 0.000 0.000 0.269 77 H C 2.231 177.550 175.328 -0.015 0.000 0.980 77 H CA 0.563 56.633 56.048 0.036 0.000 1.152 77 H CB 0.116 29.997 29.762 0.198 0.000 1.407 77 H HN 0.551 nan 8.280 nan 0.000 0.564 78 A N 1.210 124.046 122.820 0.027 0.000 2.032 78 A HA -0.178 4.142 4.320 0.000 0.000 0.221 78 A C 1.024 178.602 177.584 -0.011 0.000 1.165 78 A CA 1.352 53.377 52.037 -0.021 0.000 0.645 78 A CB -0.041 18.938 19.000 -0.035 0.000 0.807 78 A HN 0.252 nan 8.150 nan 0.000 0.453 79 E N -0.909 119.283 120.200 -0.012 0.000 2.235 79 E HA 0.502 4.852 4.350 0.000 0.000 0.252 79 E C -0.461 176.129 176.600 -0.016 0.000 0.886 79 E CA -0.115 56.278 56.400 -0.011 0.000 0.767 79 E CB 1.069 30.756 29.700 -0.021 0.000 1.205 79 E HN 0.174 nan 8.360 nan 0.000 0.421 80 T N 1.836 116.402 114.554 0.021 0.000 2.910 80 T HA 0.316 4.667 4.350 0.000 0.000 0.287 80 T C 0.095 174.845 174.700 0.083 0.000 1.050 80 T CA -0.497 61.621 62.100 0.030 0.000 1.011 80 T CB 1.008 69.934 68.868 0.098 0.000 1.195 80 T HN 0.342 nan 8.240 nan 0.000 0.540 81 D N 0.367 120.834 120.400 0.111 0.000 2.197 81 D HA 0.253 4.893 4.640 0.000 0.000 0.212 81 D C 0.353 176.826 176.300 0.289 0.000 0.963 81 D CA 0.989 55.142 54.000 0.254 0.000 0.864 81 D CB 0.467 41.356 40.800 0.149 0.000 1.009 81 D HN 0.448 nan 8.370 nan 0.000 0.479 82 I N 0.922 121.587 120.570 0.157 0.000 2.569 82 I HA 0.221 4.391 4.170 0.000 0.000 0.290 82 I C -0.971 175.213 176.117 0.113 0.000 1.088 82 I CA -0.790 60.593 61.300 0.139 0.000 1.047 82 I CB 3.226 41.277 38.000 0.085 0.000 1.237 82 I HN -0.363 nan 8.210 nan 0.000 0.421 83 V N 6.636 126.613 119.914 0.106 0.000 2.555 83 V HA 0.506 4.626 4.120 0.000 0.000 0.302 83 V C -0.168 175.977 176.094 0.084 0.000 1.038 83 V CA -0.504 61.855 62.300 0.097 0.000 0.887 83 V CB 2.249 34.122 31.823 0.085 0.000 0.991 83 V HN 0.457 nan 8.190 nan 0.000 0.434 84 I N 4.663 125.282 120.570 0.080 0.000 2.382 84 I HA 0.385 4.555 4.170 0.000 0.000 0.286 84 I C -0.596 175.562 176.117 0.069 0.000 1.002 84 I CA -0.740 60.603 61.300 0.073 0.000 1.135 84 I CB 1.930 39.972 38.000 0.070 0.000 1.288 84 I HN 0.277 nan 8.210 nan 0.000 0.448 85 V N 5.392 125.346 119.914 0.066 0.000 2.364 85 V HA 0.709 4.829 4.120 0.000 0.000 0.272 85 V C 0.573 176.704 176.094 0.062 0.000 1.036 85 V CA -0.405 61.928 62.300 0.054 0.000 0.880 85 V CB 0.628 32.483 31.823 0.053 0.000 0.991 85 V HN 1.061 nan 8.190 nan 0.000 0.460 86 G N 4.144 112.979 108.800 0.058 0.000 3.380 86 G HA2 0.238 4.199 3.960 0.000 0.000 0.685 86 G HA3 0.238 4.199 3.960 0.000 0.000 0.685 86 G C -0.132 174.810 174.900 0.069 0.000 1.136 86 G CA -0.353 44.786 45.100 0.064 0.000 1.011 86 G HN 1.494 nan 8.290 nan 0.000 0.471 87 A N 1.943 124.808 122.820 0.075 0.000 3.163 87 A HA 0.751 5.071 4.320 0.000 0.000 0.283 87 A C 1.408 179.031 177.584 0.064 0.000 1.412 87 A CA 1.083 53.162 52.037 0.071 0.000 1.053 87 A CB -0.271 18.776 19.000 0.078 0.000 1.082 87 A HN 2.012 nan 8.150 nan 0.000 0.639 88 G N -0.417 108.423 108.800 0.066 0.000 2.510 88 G HA2 0.363 4.323 3.960 0.000 0.000 0.280 88 G HA3 0.363 4.323 3.960 0.000 0.000 0.280 88 G C 1.280 176.225 174.900 0.075 0.000 1.386 88 G CA 0.405 45.543 45.100 0.062 0.000 1.047 88 G HN 0.679 nan 8.290 nan 0.000 0.527 89 S N -1.527 114.245 115.700 0.119 0.000 2.370 89 S HA -0.254 4.216 4.470 0.000 0.000 0.226 89 S C 2.352 177.062 174.600 0.184 0.000 1.033 89 S CA 1.623 59.953 58.200 0.217 0.000 1.011 89 S CB -1.054 62.315 63.200 0.283 0.000 0.852 89 S HN 0.640 nan 8.310 nan 0.000 0.457 90 C N 2.244 121.616 119.300 0.120 0.000 2.508 90 C HA 0.219 4.679 4.460 0.000 0.000 0.280 90 C C 3.095 178.127 174.990 0.070 0.000 1.262 90 C CA 0.768 59.828 59.018 0.071 0.000 1.706 90 C CB -1.713 26.058 27.740 0.051 0.000 2.078 90 C HN 0.645 nan 8.230 nan 0.000 0.480 91 G N 0.669 109.514 108.800 0.075 0.000 2.476 91 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 91 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 91 G C 1.637 176.590 174.900 0.088 0.000 1.164 91 G CA 1.201 46.346 45.100 0.075 0.000 0.768 91 G HN 0.611 nan 8.290 nan 0.000 0.560 92 L N 0.690 121.967 121.223 0.090 0.000 2.046 92 L HA -0.111 4.229 4.340 0.000 0.000 0.208 92 L C 3.223 180.193 176.870 0.167 0.000 1.077 92 L CA 1.340 56.237 54.840 0.096 0.000 0.747 92 L CB -0.403 41.681 42.059 0.041 0.000 0.896 92 L HN 0.194 nan 8.230 nan 0.000 0.432 93 S N -0.100 115.710 115.700 0.184 0.000 2.382 93 S HA -0.164 4.307 4.470 0.000 0.000 0.228 93 S C 2.160 176.899 174.600 0.232 0.000 1.027 93 S CA 1.209 59.559 58.200 0.250 0.000 0.991 93 S CB -0.279 62.886 63.200 -0.058 0.000 0.823 93 S HN 0.510 nan 8.310 nan 0.000 0.469 94 A N 1.405 124.304 122.820 0.130 0.000 1.930 94 A HA 0.234 4.554 4.320 0.000 0.000 0.217 94 A C 2.324 179.986 177.584 0.131 0.000 1.175 94 A CA 1.473 53.579 52.037 0.114 0.000 0.627 94 A CB -0.922 18.125 19.000 0.077 0.000 0.815 94 A HN 0.498 nan 8.150 nan 0.000 0.443 95 A N -1.279 121.621 122.820 0.134 0.000 1.898 95 A HA -0.052 4.268 4.320 0.000 0.000 0.216 95 A C 2.092 179.748 177.584 0.118 0.000 1.181 95 A CA 1.580 53.679 52.037 0.104 0.000 0.620 95 A CB -0.796 18.259 19.000 0.091 0.000 0.819 95 A HN 0.701 nan 8.150 nan 0.000 0.442 96 Y N 0.809 121.158 120.300 0.081 0.000 2.036 96 Y HA -0.229 4.321 4.550 0.000 0.000 0.273 96 Y C 2.399 178.353 175.900 0.091 0.000 1.135 96 Y CA 2.330 60.480 58.100 0.083 0.000 1.106 96 Y CB -0.693 37.850 38.460 0.139 0.000 0.976 96 Y HN 0.048 nan 8.280 nan 0.000 0.483 97 V N 0.420 120.490 119.914 0.259 0.000 2.278 97 V HA -0.340 3.780 4.120 0.000 0.000 0.251 97 V C 2.415 178.511 176.094 0.003 0.000 1.062 97 V CA 2.052 64.440 62.300 0.147 0.000 1.038 97 V CB -1.113 30.877 31.823 0.278 0.000 0.646 97 V HN 0.516 nan 8.190 nan 0.000 0.447 98 L N 0.946 122.185 121.223 0.026 0.000 2.083 98 L HA -0.127 4.213 4.340 0.000 0.000 0.209 98 L C 2.657 179.484 176.870 -0.071 0.000 1.083 98 L CA 2.466 57.297 54.840 -0.015 0.000 0.752 98 L CB -0.725 41.338 42.059 0.007 0.000 0.899 98 L HN 0.552 nan 8.230 nan 0.000 0.433 99 S N -3.220 112.425 115.700 -0.092 0.000 2.436 99 S HA -0.107 4.363 4.470 0.000 0.000 0.228 99 S C 1.787 176.294 174.600 -0.154 0.000 1.014 99 S CA 1.119 59.252 58.200 -0.112 0.000 0.950 99 S CB -0.694 62.449 63.200 -0.096 0.000 0.784 99 S HN 0.463 nan 8.310 nan 0.000 0.504 100 T N 2.642 117.060 114.554 -0.227 0.000 2.812 100 T HA 0.232 4.582 4.350 0.000 0.000 0.264 100 T C 1.594 176.212 174.700 -0.138 0.000 1.042 100 T CA 1.079 63.036 62.100 -0.240 0.000 1.140 100 T CB -0.345 68.279 68.868 -0.407 0.000 0.870 100 T HN 0.304 nan 8.240 nan 0.000 0.445 101 L N -0.008 121.153 121.223 -0.104 0.000 2.418 101 L HA 0.158 4.498 4.340 0.000 0.000 0.218 101 L C 0.825 177.647 176.870 -0.079 0.000 1.125 101 L CA 0.597 55.398 54.840 -0.065 0.000 0.835 101 L CB 0.169 42.210 42.059 -0.029 0.000 0.953 101 L HN -0.054 nan 8.230 nan 0.000 0.454 102 R N -0.792 119.647 120.500 -0.101 0.000 2.687 102 R HA 0.233 4.573 4.340 0.000 0.000 0.264 102 R C -2.116 174.112 176.300 -0.119 0.000 1.715 102 R CA -1.461 54.567 56.100 -0.121 0.000 1.633 102 R CB 0.544 30.743 30.300 -0.168 0.000 1.353 102 R HN -0.120 nan 8.270 nan 0.000 0.653 103 P HA -0.176 nan 4.420 nan 0.000 0.219 103 P C 1.001 178.250 177.300 -0.084 0.000 1.146 103 P CA 1.196 64.246 63.100 -0.084 0.000 0.808 103 P CB 0.292 31.950 31.700 -0.069 0.000 0.779 104 D N -0.699 119.646 120.400 -0.092 0.000 2.219 104 D HA -0.116 4.524 4.640 0.000 0.000 0.205 104 D C 0.632 176.864 176.300 -0.115 0.000 0.970 104 D CA 0.692 54.638 54.000 -0.090 0.000 0.851 104 D CB -0.525 40.223 40.800 -0.086 0.000 0.943 104 D HN 0.201 nan 8.370 nan 0.000 0.488 105 L N 0.643 121.770 121.223 -0.161 0.000 2.375 105 L HA 0.316 4.656 4.340 0.000 0.000 0.271 105 L C 0.806 177.605 176.870 -0.118 0.000 1.107 105 L CA -0.869 53.855 54.840 -0.194 0.000 0.806 105 L CB 1.465 43.318 42.059 -0.344 0.000 1.146 105 L HN -0.134 nan 8.230 nan 0.000 0.447 106 R N 3.249 123.697 120.500 -0.088 0.000 2.254 106 R HA 0.515 4.855 4.340 0.000 0.000 0.318 106 R C -1.076 175.231 176.300 0.011 0.000 1.031 106 R CA -0.373 55.697 56.100 -0.051 0.000 0.905 106 R CB 0.584 30.813 30.300 -0.118 0.000 1.050 106 R HN 0.571 nan 8.270 nan 0.000 0.456 107 I N 4.377 124.981 120.570 0.057 0.000 2.355 107 I HA 0.198 4.368 4.170 0.000 0.000 0.288 107 I C -0.420 175.778 176.117 0.136 0.000 0.999 107 I CA -0.660 60.686 61.300 0.075 0.000 1.163 107 I CB 2.143 40.159 38.000 0.027 0.000 1.316 107 I HN 0.600 nan 8.210 nan 0.000 0.454 108 T N 7.172 121.827 114.554 0.168 0.000 2.781 108 T HA 0.516 4.866 4.350 0.000 0.000 0.305 108 T C 0.065 174.831 174.700 0.111 0.000 1.001 108 T CA -0.287 61.914 62.100 0.168 0.000 0.950 108 T CB 0.424 69.474 68.868 0.304 0.000 0.955 108 T HN 0.278 nan 8.240 nan 0.000 0.471 109 I N 3.431 124.034 120.570 0.055 0.000 2.315 109 I HA 0.321 4.491 4.170 0.000 0.000 0.291 109 I C -0.216 175.969 176.117 0.114 0.000 1.006 109 I CA -0.873 60.467 61.300 0.066 0.000 1.265 109 I CB 1.197 39.217 38.000 0.033 0.000 1.387 109 I HN 0.259 nan 8.210 nan 0.000 0.475 110 V N 5.620 125.601 119.914 0.111 0.000 2.328 110 V HA 0.306 4.426 4.120 0.000 0.000 0.278 110 V C -0.144 176.000 176.094 0.083 0.000 1.021 110 V CA -0.532 61.837 62.300 0.115 0.000 0.838 110 V CB 1.345 33.196 31.823 0.046 0.000 0.999 110 V HN 0.679 nan 8.190 nan 0.000 0.447 111 E N 4.265 124.529 120.200 0.107 0.000 2.165 111 E HA 0.695 5.045 4.350 0.000 0.000 0.266 111 E C 0.657 177.314 176.600 0.095 0.000 0.889 111 E CA 0.035 56.492 56.400 0.094 0.000 0.756 111 E CB 1.796 31.560 29.700 0.107 0.000 1.131 111 E HN 0.590 nan 8.360 nan 0.000 0.411 112 A N 4.126 126.986 122.820 0.066 0.000 1.851 112 A HA 0.059 4.379 4.320 0.000 0.000 0.216 112 A C 1.391 179.025 177.584 0.083 0.000 1.195 112 A CA 1.469 53.542 52.037 0.060 0.000 0.622 112 A CB -1.403 17.616 19.000 0.033 0.000 0.831 112 A HN 0.682 nan 8.150 nan 0.000 0.444 113 G N -1.841 107.010 108.800 0.085 0.000 2.664 113 G HA2 0.321 4.281 3.960 0.000 0.000 0.242 113 G HA3 0.321 4.281 3.960 0.000 0.000 0.242 113 G C 0.837 175.793 174.900 0.093 0.000 1.225 113 G CA 0.113 45.265 45.100 0.086 0.000 0.849 113 G HN 0.268 nan 8.290 nan 0.000 0.581 114 V N 1.395 121.351 119.914 0.069 0.000 2.379 114 V HA 0.069 4.189 4.120 0.000 0.000 0.245 114 V C 1.927 178.059 176.094 0.063 0.000 1.044 114 V CA 1.965 64.299 62.300 0.056 0.000 1.036 114 V CB -0.759 31.075 31.823 0.018 0.000 0.664 114 V HN 0.858 nan 8.190 nan 0.000 0.453 115 A N 1.736 124.593 122.820 0.062 0.000 2.290 115 A HA 0.675 4.995 4.320 0.000 0.000 0.310 115 A C -2.294 175.422 177.584 0.219 0.000 1.202 115 A CA -1.392 50.699 52.037 0.090 0.000 0.837 115 A CB 0.425 19.402 19.000 -0.039 0.000 1.139 115 A HN 0.261 nan 8.150 nan 0.000 0.509 116 P HA 0.542 nan 4.420 nan 0.000 0.278 116 P C 0.667 178.224 177.300 0.428 0.000 1.266 116 P CA 0.738 64.001 63.100 0.272 0.000 0.807 116 P CB 1.493 33.304 31.700 0.185 0.000 1.094 117 G N -1.403 107.512 108.800 0.191 0.000 2.316 117 G HA2 0.016 3.976 3.960 0.000 0.000 0.203 117 G HA3 0.016 3.976 3.960 0.000 0.000 0.203 117 G C 0.679 175.556 174.900 -0.038 0.000 0.999 117 G CA 0.337 45.379 45.100 -0.095 0.000 0.649 117 G HN 0.914 nan 8.290 nan 0.000 0.489 118 G N 0.035 108.939 108.800 0.173 0.000 2.634 118 G HA2 0.120 4.080 3.960 0.000 0.000 0.309 118 G HA3 0.120 4.080 3.960 0.000 0.000 0.309 118 G C 1.492 176.506 174.900 0.190 0.000 1.265 118 G CA 1.848 47.043 45.100 0.157 0.000 0.998 118 G HN 1.911 nan 8.290 nan 0.000 0.551 119 G N 0.210 109.104 108.800 0.156 0.000 3.210 119 G HA2 0.522 4.482 3.960 0.000 0.000 0.220 119 G HA3 0.522 4.482 3.960 0.000 0.000 0.220 119 G C 1.016 176.081 174.900 0.276 0.000 1.200 119 G CA 1.300 46.525 45.100 0.208 0.000 0.834 119 G HN 1.736 nan 8.290 nan 0.000 0.524 120 A N -0.483 122.391 122.820 0.090 0.000 2.532 120 A HA 0.412 4.732 4.320 0.000 0.000 0.273 120 A C 0.991 178.433 177.584 -0.237 0.000 1.342 120 A CA -0.590 51.387 52.037 -0.100 0.000 0.929 120 A CB -0.366 18.508 19.000 -0.210 0.000 1.051 120 A HN 0.509 nan 8.150 nan 0.000 0.521 121 W N -0.702 120.674 121.300 0.126 0.000 3.211 121 W HA 0.506 5.166 4.660 0.000 0.000 0.292 121 W C 0.140 176.777 176.519 0.196 0.000 1.268 121 W CA -0.099 57.325 57.345 0.131 0.000 1.702 121 W CB 0.342 29.863 29.460 0.101 0.000 1.092 121 W HN 0.107 nan 8.180 nan 0.000 0.643 122 L N -1.719 119.704 121.223 0.333 0.000 2.491 122 L HA 0.695 5.035 4.340 0.000 0.000 0.254 122 L C 0.797 177.826 176.870 0.266 0.000 1.048 122 L CA -0.851 54.147 54.840 0.263 0.000 0.855 122 L CB 1.068 43.263 42.059 0.225 0.000 1.466 122 L HN -0.180 nan 8.230 nan 0.000 0.409 123 G N -0.699 108.229 108.800 0.213 0.000 3.022 123 G HA2 0.558 4.518 3.960 0.000 0.000 0.157 123 G HA3 0.558 4.518 3.960 0.000 0.000 0.157 123 G C -0.255 174.757 174.900 0.187 0.000 1.468 123 G CA 0.015 45.277 45.100 0.270 0.000 1.058 123 G HN 0.730 nan 8.290 nan 0.000 0.581 124 G N -1.846 107.046 108.800 0.153 0.000 2.389 124 G HA2 0.447 4.407 3.960 0.000 0.000 0.317 124 G HA3 0.447 4.407 3.960 0.000 0.000 0.317 124 G C 0.154 175.020 174.900 -0.056 0.000 1.137 124 G CA 0.167 45.307 45.100 0.067 0.000 0.870 124 G HN 0.825 nan 8.290 nan 0.000 0.496 125 Q N 0.312 120.009 119.800 -0.172 0.000 2.453 125 Q HA -0.190 4.150 4.340 0.000 0.000 0.294 125 Q C 0.746 176.306 176.000 -0.734 0.000 1.295 125 Q CA 0.686 56.231 55.803 -0.430 0.000 0.853 125 Q CB -1.268 27.176 28.738 -0.490 0.000 1.193 125 Q HN 0.823 nan 8.270 nan 0.000 0.461 126 L N -3.166 117.853 121.223 -0.340 0.000 4.884 126 L HA -0.306 4.034 4.340 0.000 0.000 0.430 126 L C 0.169 176.956 176.870 -0.140 0.000 1.087 126 L CA 0.913 55.624 54.840 -0.216 0.000 1.033 126 L CB -1.755 40.178 42.059 -0.210 0.000 2.030 126 L HN 0.279 nan 8.230 nan 0.000 0.762 127 F N -0.301 119.668 119.950 0.031 0.000 2.390 127 F HA 0.239 4.766 4.527 0.000 0.000 0.307 127 F C 1.842 177.614 175.800 -0.045 0.000 1.227 127 F CA 0.374 58.373 58.000 -0.001 0.000 1.179 127 F CB 0.386 39.388 39.000 0.003 0.000 1.280 127 F HN -0.224 nan 8.300 nan 0.000 0.548 128 S N -0.626 115.119 115.700 0.076 0.000 2.499 128 S HA 0.269 4.739 4.470 0.000 0.000 0.225 128 S C 0.693 175.189 174.600 -0.173 0.000 1.050 128 S CA 0.165 58.202 58.200 -0.271 0.000 0.928 128 S CB -0.083 62.716 63.200 -0.669 0.000 0.803 128 S HN 0.630 nan 8.310 nan 0.000 0.506 129 A N 2.706 125.508 122.820 -0.030 0.000 2.545 129 A HA 0.299 4.619 4.320 0.000 0.000 0.253 129 A C 0.027 177.658 177.584 0.079 0.000 1.074 129 A CA 0.244 52.297 52.037 0.027 0.000 0.760 129 A CB -0.514 18.514 19.000 0.046 0.000 1.005 129 A HN 0.532 nan 8.150 nan 0.000 0.506 130 M N 4.984 124.619 119.600 0.058 0.000 2.077 130 M HA 0.439 4.919 4.480 0.000 0.000 0.348 130 M C -1.319 175.042 176.300 0.102 0.000 1.252 130 M CA -0.273 55.062 55.300 0.058 0.000 1.096 130 M CB 0.422 32.926 32.600 -0.159 0.000 1.568 130 M HN 0.365 nan 8.290 nan 0.000 0.456 131 V N 7.162 127.184 119.914 0.180 0.000 2.427 131 V HA 0.475 4.595 4.120 0.000 0.000 0.286 131 V C -0.066 176.102 176.094 0.124 0.000 1.034 131 V CA -0.331 62.057 62.300 0.147 0.000 0.893 131 V CB 1.571 33.449 31.823 0.091 0.000 0.982 131 V HN 0.924 nan 8.190 nan 0.000 0.452 132 M N 4.924 124.571 119.600 0.079 0.000 2.204 132 M HA 0.514 4.994 4.480 0.000 0.000 0.293 132 M C -0.385 175.937 176.300 0.036 0.000 0.994 132 M CA -0.533 54.780 55.300 0.021 0.000 0.925 132 M CB 2.452 35.017 32.600 -0.059 0.000 1.577 132 M HN 0.576 nan 8.290 nan 0.000 0.439 133 R N 1.963 122.479 120.500 0.026 0.000 2.490 133 R HA 0.349 4.689 4.340 0.000 0.000 0.278 133 R C -0.257 176.047 176.300 0.006 0.000 1.069 133 R CA -0.404 55.724 56.100 0.047 0.000 1.080 133 R CB 0.947 31.255 30.300 0.013 0.000 1.030 133 R HN 0.508 nan 8.270 nan 0.000 0.491 134 K N 2.638 123.044 120.400 0.010 0.000 2.258 134 K HA 0.074 4.394 4.320 0.000 0.000 0.264 134 K C -1.536 175.061 176.600 -0.005 0.000 1.007 134 K CA -1.124 55.154 56.287 -0.014 0.000 0.941 134 K CB 0.420 32.914 32.500 -0.011 0.000 0.966 134 K HN 0.444 nan 8.250 nan 0.000 0.480 135 P HA 0.085 nan 4.420 nan 0.000 0.244 135 P C 0.177 177.480 177.300 0.006 0.000 1.632 135 P CA 0.127 63.228 63.100 0.000 0.000 0.944 135 P CB 0.179 31.886 31.700 0.011 0.000 1.569 136 A N 1.890 124.702 122.820 -0.013 0.000 1.972 136 A HA -0.194 4.127 4.320 0.000 0.000 0.219 136 A C 1.990 179.582 177.584 0.014 0.000 1.169 136 A CA 1.710 53.749 52.037 0.004 0.000 0.635 136 A CB -0.919 18.063 19.000 -0.030 0.000 0.810 136 A HN 0.354 nan 8.150 nan 0.000 0.446 137 D N 0.394 120.736 120.400 -0.096 0.000 2.228 137 D HA -0.155 4.485 4.640 0.000 0.000 0.203 137 D C 1.714 178.034 176.300 0.034 0.000 0.988 137 D CA 1.596 55.472 54.000 -0.205 0.000 0.864 137 D CB -0.902 39.684 40.800 -0.357 0.000 0.928 137 D HN 0.280 nan 8.370 nan 0.000 0.469 138 V N 0.276 120.235 119.914 0.076 0.000 2.407 138 V HA -0.225 3.895 4.120 0.000 0.000 0.248 138 V C 2.260 178.454 176.094 0.167 0.000 1.055 138 V CA 1.478 63.849 62.300 0.118 0.000 1.049 138 V CB -0.825 31.061 31.823 0.105 0.000 0.662 138 V HN 0.077 nan 8.190 nan 0.000 0.455 139 F N 0.286 120.258 119.950 0.037 0.000 2.163 139 F HA -0.061 4.466 4.527 0.000 0.000 0.297 139 F C 2.033 177.872 175.800 0.065 0.000 1.094 139 F CA 1.383 59.413 58.000 0.050 0.000 1.290 139 F CB -0.254 38.776 39.000 0.050 0.000 1.017 139 F HN 0.014 nan 8.300 nan 0.000 0.483 140 L N -0.113 121.188 121.223 0.129 0.000 2.079 140 L HA -0.251 4.089 4.340 0.000 0.000 0.210 140 L C 2.152 179.062 176.870 0.065 0.000 1.081 140 L CA 1.423 56.331 54.840 0.114 0.000 0.752 140 L CB -0.881 41.315 42.059 0.229 0.000 0.896 140 L HN 0.103 nan 8.230 nan 0.000 0.433 141 D N -0.165 120.307 120.400 0.119 0.000 2.097 141 D HA -0.216 4.424 4.640 0.000 0.000 0.195 141 D C 2.019 178.291 176.300 -0.048 0.000 0.989 141 D CA 1.311 55.353 54.000 0.070 0.000 0.827 141 D CB -0.073 40.786 40.800 0.098 0.000 0.966 141 D HN 0.269 nan 8.370 nan 0.000 0.456 142 E N 0.969 121.105 120.200 -0.106 0.000 2.070 142 E HA -0.177 4.173 4.350 0.000 0.000 0.197 142 E C 1.916 178.354 176.600 -0.271 0.000 1.004 142 E CA 1.680 57.985 56.400 -0.158 0.000 0.805 142 E CB -0.201 29.385 29.700 -0.190 0.000 0.744 142 E HN 0.253 nan 8.360 nan 0.000 0.451 143 V N -2.877 116.721 119.914 -0.526 0.000 3.623 143 V HA 0.371 4.491 4.120 0.000 0.000 0.271 143 V C 1.322 177.246 176.094 -0.283 0.000 1.248 143 V CA 0.531 62.486 62.300 -0.575 0.000 1.156 143 V CB -0.621 30.673 31.823 -0.880 0.000 0.870 143 V HN 0.401 nan 8.190 nan 0.000 0.453 144 G N 0.240 108.938 108.800 -0.171 0.000 2.248 144 G HA2 -0.164 3.796 3.960 0.000 0.000 0.263 144 G HA3 -0.164 3.796 3.960 0.000 0.000 0.263 144 G C -0.204 174.654 174.900 -0.071 0.000 1.082 144 G CA 0.074 45.115 45.100 -0.098 0.000 0.863 144 G HN 0.905 nan 8.290 nan 0.000 0.495 145 V N 2.350 122.250 119.914 -0.022 0.000 2.334 145 V HA 0.484 4.604 4.120 0.000 0.000 0.281 145 V C -0.988 175.160 176.094 0.089 0.000 1.016 145 V CA -1.447 60.883 62.300 0.051 0.000 0.832 145 V CB 1.731 33.643 31.823 0.147 0.000 0.999 145 V HN 0.355 nan 8.190 nan 0.000 0.439 146 P HA 0.272 nan 4.420 nan 0.000 0.270 146 P C -1.431 175.885 177.300 0.026 0.000 1.223 146 P CA 0.237 63.272 63.100 -0.109 0.000 0.785 146 P CB 0.740 32.392 31.700 -0.081 0.000 0.923 147 Y N -3.352 116.951 120.300 0.006 0.000 2.702 147 Y HA 0.500 5.050 4.550 0.000 0.000 0.336 147 Y C -1.212 174.681 175.900 -0.012 0.000 1.203 147 Y CA -1.363 56.740 58.100 0.005 0.000 1.072 147 Y CB 0.437 38.902 38.460 0.009 0.000 1.327 147 Y HN 0.281 nan 8.280 nan 0.000 0.456 148 E N 1.558 121.918 120.200 0.267 0.000 2.156 148 E HA 0.214 4.564 4.350 0.000 0.000 0.279 148 E C -1.431 175.251 176.600 0.137 0.000 0.965 148 E CA -0.924 55.560 56.400 0.140 0.000 0.789 148 E CB 1.407 31.139 29.700 0.054 0.000 1.098 148 E HN 0.488 nan 8.360 nan 0.000 0.397 149 D N 2.682 123.149 120.400 0.112 0.000 2.277 149 D HA 0.039 4.679 4.640 0.000 0.000 0.249 149 D C 0.052 176.260 176.300 -0.153 0.000 1.134 149 D CA 0.002 54.006 54.000 0.006 0.000 0.863 149 D CB 0.953 41.799 40.800 0.077 0.000 1.143 149 D HN 0.343 nan 8.370 nan 0.000 0.458 150 E N 2.061 122.036 120.200 -0.375 0.000 2.562 150 E HA 0.241 4.591 4.350 0.000 0.000 0.214 150 E C 1.080 177.478 176.600 -0.337 0.000 0.979 150 E CA 0.151 56.260 56.400 -0.485 0.000 1.002 150 E CB 1.208 30.238 29.700 -1.115 0.000 1.048 150 E HN 0.767 nan 8.360 nan 0.000 0.488 151 G N 1.925 110.591 108.800 -0.224 0.000 2.539 151 G HA2 -0.237 3.723 3.960 0.000 0.000 0.230 151 G HA3 -0.237 3.723 3.960 0.000 0.000 0.230 151 G C 0.478 175.354 174.900 -0.040 0.000 1.758 151 G CA 0.058 45.106 45.100 -0.087 0.000 1.433 151 G HN 0.154 nan 8.290 nan 0.000 0.494 152 D N 0.775 121.208 120.400 0.055 0.000 2.317 152 D HA 0.235 4.875 4.640 0.000 0.000 0.211 152 D C 0.869 177.272 176.300 0.172 0.000 0.966 152 D CA 1.754 55.824 54.000 0.118 0.000 0.876 152 D CB 0.128 41.022 40.800 0.157 0.000 0.927 152 D HN 0.610 nan 8.370 nan 0.000 0.519 153 Y N -1.012 119.267 120.300 -0.035 0.000 2.638 153 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 153 Y C -0.691 175.168 175.900 -0.070 0.000 1.084 153 Y CA -1.854 56.212 58.100 -0.057 0.000 1.068 153 Y CB 0.929 39.365 38.460 -0.040 0.000 1.294 153 Y HN -0.243 nan 8.280 nan 0.000 0.480 154 V N -0.661 119.209 119.914 -0.073 0.000 2.914 154 V HA 0.911 5.031 4.120 0.000 0.000 0.314 154 V C -1.252 174.842 176.094 -0.000 0.000 1.084 154 V CA -1.199 60.988 62.300 -0.187 0.000 0.963 154 V CB 1.374 32.882 31.823 -0.526 0.000 1.025 154 V HN 0.796 nan 8.190 nan 0.000 0.432 155 V N 3.147 123.088 119.914 0.045 0.000 2.444 155 V HA 0.503 4.623 4.120 0.000 0.000 0.294 155 V C -0.026 176.143 176.094 0.125 0.000 1.022 155 V CA -0.579 61.788 62.300 0.110 0.000 0.850 155 V CB 1.566 33.464 31.823 0.125 0.000 0.992 155 V HN 0.797 nan 8.190 nan 0.000 0.426 156 V N 4.655 124.631 119.914 0.104 0.000 2.465 156 V HA 0.229 4.349 4.120 0.000 0.000 0.279 156 V C 1.575 177.734 176.094 0.109 0.000 1.045 156 V CA -0.330 62.045 62.300 0.126 0.000 0.938 156 V CB 1.252 33.134 31.823 0.099 0.000 0.986 156 V HN 0.965 nan 8.190 nan 0.000 0.467 157 K N 2.509 122.980 120.400 0.118 0.000 2.071 157 K HA -0.225 4.095 4.320 0.000 0.000 0.217 157 K C 0.600 177.284 176.600 0.140 0.000 1.054 157 K CA 1.850 58.205 56.287 0.114 0.000 0.937 157 K CB 0.008 32.578 32.500 0.116 0.000 0.719 157 K HN 0.775 nan 8.250 nan 0.000 0.454 158 H N -2.847 116.266 119.070 0.072 0.000 2.974 158 H HA 0.298 4.854 4.556 0.000 0.000 0.366 158 H C -0.096 175.267 175.328 0.058 0.000 1.155 158 H CA 0.158 56.254 56.048 0.079 0.000 1.186 158 H CB 2.216 32.034 29.762 0.092 0.000 1.799 158 H HN 0.114 nan 8.280 nan 0.000 0.541 159 A N 3.643 126.644 122.820 0.303 0.000 1.940 159 A HA -0.117 4.203 4.320 0.000 0.000 0.219 159 A C 2.249 179.929 177.584 0.161 0.000 1.176 159 A CA 1.934 54.031 52.037 0.100 0.000 0.631 159 A CB -0.757 18.232 19.000 -0.018 0.000 0.814 159 A HN 0.737 nan 8.150 nan 0.000 0.446 160 A N -0.543 122.498 122.820 0.368 0.000 1.978 160 A HA -0.063 4.258 4.320 0.000 0.000 0.220 160 A C 2.092 179.719 177.584 0.072 0.000 1.170 160 A CA 1.756 53.909 52.037 0.193 0.000 0.636 160 A CB -0.548 18.473 19.000 0.036 0.000 0.810 160 A HN 0.664 nan 8.150 nan 0.000 0.448 161 L N -1.312 119.968 121.223 0.094 0.000 2.017 161 L HA -0.096 4.244 4.340 0.000 0.000 0.208 161 L C 2.180 179.068 176.870 0.030 0.000 1.073 161 L CA 2.392 57.271 54.840 0.064 0.000 0.745 161 L CB -0.948 41.172 42.059 0.103 0.000 0.894 161 L HN 0.461 nan 8.230 nan 0.000 0.432 162 F N 0.217 120.119 119.950 -0.079 0.000 2.026 162 F HA -0.261 4.266 4.527 0.000 0.000 0.296 162 F C 2.344 178.042 175.800 -0.171 0.000 1.133 162 F CA 2.551 60.478 58.000 -0.122 0.000 1.188 162 F CB -1.050 37.852 39.000 -0.163 0.000 0.968 162 F HN 0.105 nan 8.300 nan 0.000 0.476 163 T N 0.272 114.626 114.554 -0.334 0.000 2.699 163 T HA -0.244 4.106 4.350 0.000 0.000 0.268 163 T C 2.224 176.656 174.700 -0.447 0.000 1.036 163 T CA 2.078 63.847 62.100 -0.552 0.000 1.147 163 T CB -0.858 67.549 68.868 -0.768 0.000 0.862 163 T HN 0.534 nan 8.240 nan 0.000 0.446 164 S N 1.057 116.606 115.700 -0.252 0.000 2.383 164 S HA -0.125 4.345 4.470 0.000 0.000 0.227 164 S C 2.153 176.683 174.600 -0.118 0.000 1.026 164 S CA 1.465 59.628 58.200 -0.063 0.000 0.981 164 S CB -0.983 62.262 63.200 0.075 0.000 0.818 164 S HN 0.462 nan 8.310 nan 0.000 0.472 165 T N 2.267 116.706 114.554 -0.191 0.000 2.770 165 T HA 0.044 4.394 4.350 0.000 0.000 0.263 165 T C 1.958 176.506 174.700 -0.253 0.000 1.039 165 T CA 1.292 63.277 62.100 -0.192 0.000 1.142 165 T CB -0.564 68.189 68.868 -0.191 0.000 0.868 165 T HN 0.265 nan 8.240 nan 0.000 0.435 166 V N 1.749 121.402 119.914 -0.435 0.000 2.287 166 V HA -0.126 3.994 4.120 0.000 0.000 0.248 166 V C 2.452 178.433 176.094 -0.189 0.000 1.053 166 V CA 1.321 63.374 62.300 -0.413 0.000 1.027 166 V CB -0.714 30.729 31.823 -0.634 0.000 0.646 166 V HN 0.299 nan 8.190 nan 0.000 0.447 167 L N 0.388 121.498 121.223 -0.188 0.000 2.042 167 L HA -0.174 4.166 4.340 0.000 0.000 0.210 167 L C 2.693 179.545 176.870 -0.029 0.000 1.076 167 L CA 2.484 57.279 54.840 -0.076 0.000 0.749 167 L CB -0.969 41.055 42.059 -0.058 0.000 0.893 167 L HN 0.403 nan 8.230 nan 0.000 0.432 168 S N -1.125 114.551 115.700 -0.041 0.000 2.382 168 S HA -0.210 4.260 4.470 0.000 0.000 0.228 168 S C 2.057 176.656 174.600 -0.002 0.000 1.027 168 S CA 1.444 59.635 58.200 -0.015 0.000 0.991 168 S CB -0.192 62.995 63.200 -0.022 0.000 0.823 168 S HN 0.552 nan 8.310 nan 0.000 0.469 169 K N 0.293 120.695 120.400 0.003 0.000 2.103 169 K HA 0.032 4.352 4.320 0.000 0.000 0.204 169 K C 2.096 178.747 176.600 0.085 0.000 1.052 169 K CA 1.254 57.578 56.287 0.060 0.000 0.945 169 K CB -0.357 32.215 32.500 0.121 0.000 0.722 169 K HN 0.258 nan 8.250 nan 0.000 0.443 170 V N 2.143 122.116 119.914 0.098 0.000 2.295 170 V HA -0.236 3.884 4.120 0.000 0.000 0.246 170 V C 2.199 178.307 176.094 0.024 0.000 1.049 170 V CA 1.626 63.974 62.300 0.080 0.000 1.024 170 V CB -0.430 31.442 31.823 0.082 0.000 0.648 170 V HN 0.276 nan 8.190 nan 0.000 0.447 171 L N -0.518 120.713 121.223 0.013 0.000 2.275 171 L HA -0.177 4.163 4.340 0.000 0.000 0.215 171 L C 2.602 179.467 176.870 -0.008 0.000 1.119 171 L CA 1.204 56.042 54.840 -0.004 0.000 0.790 171 L CB -0.518 41.541 42.059 -0.001 0.000 0.919 171 L HN 0.422 nan 8.230 nan 0.000 0.443 172 Q N -0.379 119.421 119.800 -0.000 0.000 2.172 172 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 172 Q C 0.452 176.444 176.000 -0.013 0.000 0.964 172 Q CA 0.277 56.078 55.803 -0.004 0.000 0.855 172 Q CB 0.097 28.835 28.738 0.001 0.000 0.918 172 Q HN 0.310 nan 8.270 nan 0.000 0.444 173 R N 2.064 122.553 120.500 -0.019 0.000 2.583 173 R HA -0.044 4.296 4.340 0.000 0.000 0.274 173 R C -1.539 174.744 176.300 -0.028 0.000 0.998 173 R CA -0.590 55.490 56.100 -0.033 0.000 1.081 173 R CB -0.299 29.972 30.300 -0.049 0.000 0.940 173 R HN 0.183 nan 8.270 nan 0.000 0.413 174 P HA -0.091 nan 4.420 nan 0.000 0.229 174 P C 0.253 177.541 177.300 -0.020 0.000 1.160 174 P CA 0.977 64.063 63.100 -0.023 0.000 0.777 174 P CB 0.285 31.970 31.700 -0.025 0.000 0.814 175 N N -0.320 118.364 118.700 -0.026 0.000 2.230 175 N HA 0.064 4.805 4.740 0.000 0.000 0.202 175 N C -0.206 175.312 175.510 0.012 0.000 1.119 175 N CA -0.106 52.934 53.050 -0.017 0.000 0.851 175 N CB 0.215 38.677 38.487 -0.042 0.000 0.990 175 N HN -0.035 nan 8.380 nan 0.000 0.497 176 V N 0.849 120.763 119.914 0.001 0.000 2.513 176 V HA 0.391 4.511 4.120 0.000 0.000 0.299 176 V C -0.289 175.768 176.094 -0.061 0.000 1.035 176 V CA -0.797 61.499 62.300 -0.006 0.000 0.889 176 V CB 1.732 33.543 31.823 -0.020 0.000 0.988 176 V HN 0.098 nan 8.190 nan 0.000 0.440 177 K N 4.019 124.331 120.400 -0.147 0.000 2.397 177 K HA 0.645 4.965 4.320 0.000 0.000 0.253 177 K C -1.533 174.811 176.600 -0.426 0.000 0.932 177 K CA -0.547 55.488 56.287 -0.419 0.000 0.795 177 K CB 1.646 33.591 32.500 -0.924 0.000 1.159 177 K HN 0.539 nan 8.250 nan 0.000 0.424 178 L N 5.491 126.489 121.223 -0.377 0.000 2.277 178 L HA 0.537 4.877 4.340 0.000 0.000 0.284 178 L C -1.568 175.162 176.870 -0.232 0.000 1.028 178 L CA -0.134 54.579 54.840 -0.212 0.000 0.835 178 L CB 0.081 42.095 42.059 -0.074 0.000 1.215 178 L HN 0.577 nan 8.230 nan 0.000 0.425 179 F N 5.321 125.261 119.950 -0.016 0.000 2.499 179 F HA 0.343 4.870 4.527 0.000 0.000 0.353 179 F C 0.693 176.552 175.800 0.098 0.000 1.196 179 F CA -0.729 57.300 58.000 0.049 0.000 1.244 179 F CB -0.366 38.617 39.000 -0.028 0.000 1.577 179 F HN 0.611 nan 8.300 nan 0.000 0.614 180 N N 1.089 119.953 118.700 0.272 0.000 2.413 180 N HA 0.443 5.183 4.740 0.000 0.000 0.266 180 N C 0.858 176.526 175.510 0.262 0.000 1.238 180 N CA 0.134 53.312 53.050 0.213 0.000 0.972 180 N CB 0.760 39.337 38.487 0.150 0.000 1.210 180 N HN 0.495 nan 8.380 nan 0.000 0.547 181 A N -2.358 120.581 122.820 0.199 0.000 2.945 181 A HA -0.168 4.152 4.320 0.000 0.000 0.263 181 A C -0.064 177.704 177.584 0.307 0.000 1.293 181 A CA 1.510 53.673 52.037 0.210 0.000 0.944 181 A CB -2.526 16.585 19.000 0.184 0.000 1.093 181 A HN 0.835 nan 8.150 nan 0.000 0.786 182 T N 0.551 115.251 114.554 0.242 0.000 2.841 182 T HA 0.644 4.994 4.350 0.000 0.000 0.283 182 T C -0.082 174.647 174.700 0.048 0.000 1.000 182 T CA 0.271 62.462 62.100 0.153 0.000 0.977 182 T CB 1.832 70.755 68.868 0.092 0.000 0.979 182 T HN 0.384 nan 8.240 nan 0.000 0.446 183 T N 1.728 116.271 114.554 -0.017 0.000 2.912 183 T HA 0.531 4.881 4.350 0.000 0.000 0.288 183 T C -0.341 174.251 174.700 -0.179 0.000 1.030 183 T CA -0.542 61.508 62.100 -0.084 0.000 1.020 183 T CB 1.497 70.326 68.868 -0.064 0.000 1.056 183 T HN 0.335 nan 8.240 nan 0.000 0.480 184 V N 3.200 122.927 119.914 -0.312 0.000 2.334 184 V HA 0.201 4.321 4.120 0.000 0.000 0.267 184 V C 0.987 176.636 176.094 -0.741 0.000 1.040 184 V CA -0.112 61.913 62.300 -0.459 0.000 0.866 184 V CB 0.799 32.315 31.823 -0.511 0.000 1.019 184 V HN 0.919 nan 8.190 nan 0.000 0.468 185 E N 2.423 122.407 120.200 -0.360 0.000 2.250 185 E HA 0.066 4.416 4.350 0.000 0.000 0.192 185 E C 0.186 176.860 176.600 0.123 0.000 0.986 185 E CA 0.396 56.708 56.400 -0.146 0.000 0.849 185 E CB 0.502 30.203 29.700 0.002 0.000 0.797 185 E HN 0.694 nan 8.360 nan 0.000 0.482 186 D N -1.045 119.428 120.400 0.123 0.000 2.692 186 D HA 0.358 4.998 4.640 0.000 0.000 0.303 186 D C -1.565 174.896 176.300 0.270 0.000 1.278 186 D CA -0.563 53.667 54.000 0.384 0.000 0.852 186 D CB 1.326 42.229 40.800 0.171 0.000 1.375 186 D HN -0.148 nan 8.370 nan 0.000 0.453 187 L N 1.010 122.370 121.223 0.228 0.000 2.333 187 L HA 0.569 4.910 4.340 0.000 0.000 0.269 187 L C 0.008 176.923 176.870 0.075 0.000 1.010 187 L CA -0.987 53.942 54.840 0.149 0.000 0.818 187 L CB 1.980 44.128 42.059 0.148 0.000 1.306 187 L HN 0.318 nan 8.230 nan 0.000 0.430 188 I N 1.353 121.953 120.570 0.050 0.000 2.395 188 I HA 0.264 4.434 4.170 0.000 0.000 0.289 188 I C 0.350 176.483 176.117 0.026 0.000 1.023 188 I CA -0.079 61.237 61.300 0.028 0.000 1.350 188 I CB 1.599 39.608 38.000 0.014 0.000 1.409 188 I HN 0.669 nan 8.210 nan 0.000 0.507 189 T N 4.110 118.676 114.554 0.019 0.000 2.942 189 T HA 0.706 5.056 4.350 0.000 0.000 0.289 189 T C -0.288 174.419 174.700 0.012 0.000 1.044 189 T CA -1.052 61.058 62.100 0.017 0.000 1.023 189 T CB 2.399 71.277 68.868 0.016 0.000 1.123 189 T HN 0.403 nan 8.240 nan 0.000 0.512 190 R N 0.583 121.092 120.500 0.015 0.000 2.668 190 R HA 0.411 4.751 4.340 0.000 0.000 0.272 190 R C -0.952 175.366 176.300 0.030 0.000 1.019 190 R CA -0.861 55.249 56.100 0.017 0.000 0.894 190 R CB 2.141 32.448 30.300 0.011 0.000 1.228 190 R HN 0.742 nan 8.270 nan 0.000 0.460 191 K N 1.409 121.830 120.400 0.035 0.000 2.350 191 K HA 0.178 4.499 4.320 0.000 0.000 0.279 191 K C 0.140 176.817 176.600 0.128 0.000 1.027 191 K CA 0.189 56.507 56.287 0.052 0.000 0.969 191 K CB 0.314 32.828 32.500 0.024 0.000 0.954 191 K HN 0.628 nan 8.250 nan 0.000 0.474 211 V N -0.364 119.577 119.914 0.044 0.000 3.040 211 V HA 0.747 4.867 4.120 0.000 0.000 0.312 211 V C -1.013 175.097 176.094 0.028 0.000 1.115 211 V CA -1.042 61.281 62.300 0.038 0.000 0.998 211 V CB 1.811 33.647 31.823 0.022 0.000 1.042 211 V HN 0.875 nan 8.190 nan 0.000 0.433 212 R N 2.582 123.096 120.500 0.023 0.000 2.514 212 R HA 0.654 4.994 4.340 0.000 0.000 0.301 212 R C -1.085 175.220 176.300 0.009 0.000 0.962 212 R CA -0.843 55.261 56.100 0.007 0.000 0.882 212 R CB 1.495 31.791 30.300 -0.006 0.000 1.143 212 R HN 0.770 nan 8.270 nan 0.000 0.452 213 I N 4.025 124.601 120.570 0.010 0.000 2.352 213 I HA 0.211 4.381 4.170 0.000 0.000 0.290 213 I C 0.623 176.748 176.117 0.013 0.000 1.036 213 I CA -0.006 61.306 61.300 0.020 0.000 1.336 213 I CB 0.959 38.978 38.000 0.032 0.000 1.407 213 I HN 0.850 nan 8.210 nan 0.000 0.497 214 A N 4.599 127.428 122.820 0.014 0.000 2.606 214 A HA 0.717 5.037 4.320 0.000 0.000 0.290 214 A C 0.629 178.221 177.584 0.012 0.000 1.174 214 A CA 0.256 52.297 52.037 0.006 0.000 0.958 214 A CB 0.089 19.087 19.000 -0.003 0.000 1.194 214 A HN 0.960 nan 8.150 nan 0.000 0.526 215 G N -1.246 107.568 108.800 0.024 0.000 2.359 215 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 215 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 215 G C -1.115 173.802 174.900 0.027 0.000 1.300 215 G CA 0.179 45.292 45.100 0.022 0.000 0.888 215 G HN 1.506 nan 8.290 nan 0.000 0.541 216 V N -2.631 117.288 119.914 0.008 0.000 2.876 216 V HA 0.869 4.989 4.120 0.000 0.000 0.312 216 V C -0.199 175.872 176.094 -0.038 0.000 1.085 216 V CA -1.127 61.172 62.300 -0.001 0.000 0.945 216 V CB 1.638 33.450 31.823 -0.018 0.000 1.017 216 V HN 1.163 nan 8.190 nan 0.000 0.428 217 V N 3.778 123.669 119.914 -0.037 0.000 2.385 217 V HA 0.595 4.715 4.120 0.000 0.000 0.269 217 V C 0.829 176.856 176.094 -0.112 0.000 1.043 217 V CA 0.567 62.832 62.300 -0.059 0.000 0.906 217 V CB 0.908 32.720 31.823 -0.019 0.000 0.995 217 V HN 1.235 nan 8.190 nan 0.000 0.467 218 T N 1.925 116.393 114.554 -0.144 0.000 2.949 218 T HA 0.725 5.075 4.350 0.000 0.000 0.287 218 T C -0.523 174.055 174.700 -0.203 0.000 1.034 218 T CA -0.793 61.191 62.100 -0.193 0.000 1.018 218 T CB 2.457 71.169 68.868 -0.259 0.000 1.135 218 T HN 0.530 nan 8.240 nan 0.000 0.532 219 N N -1.129 117.436 118.700 -0.226 0.000 3.127 219 N HA 0.191 4.931 4.740 0.000 0.000 0.239 219 N C -1.941 173.458 175.510 -0.185 0.000 1.407 219 N CA -0.809 52.102 53.050 -0.233 0.000 0.891 219 N CB 1.134 39.599 38.487 -0.037 0.000 1.447 219 N HN 0.843 nan 8.380 nan 0.000 0.507 220 W N 1.209 122.507 121.300 -0.004 0.000 2.251 220 W HA 0.107 4.767 4.660 0.000 0.000 0.327 220 W C 1.742 178.247 176.519 -0.023 0.000 1.361 220 W CA -0.312 57.031 57.345 -0.004 0.000 1.234 220 W CB 0.389 29.847 29.460 -0.004 0.000 1.212 220 W HN 0.462 nan 8.180 nan 0.000 0.557 221 T N 2.585 117.286 114.554 0.246 0.000 2.699 221 T HA -0.266 4.084 4.350 0.000 0.000 0.268 221 T C 1.804 176.540 174.700 0.060 0.000 1.036 221 T CA 1.292 63.456 62.100 0.108 0.000 1.147 221 T CB -0.254 68.669 68.868 0.092 0.000 0.862 221 T HN 0.396 nan 8.240 nan 0.000 0.446 222 L N 0.540 121.822 121.223 0.097 0.000 2.191 222 L HA -0.061 4.279 4.340 0.000 0.000 0.212 222 L C 2.551 179.453 176.870 0.053 0.000 1.103 222 L CA 0.704 55.588 54.840 0.074 0.000 0.769 222 L CB -0.470 41.645 42.059 0.093 0.000 0.908 222 L HN 0.173 nan 8.230 nan 0.000 0.438 223 V N -1.470 118.477 119.914 0.056 0.000 2.591 223 V HA -0.177 3.943 4.120 0.000 0.000 0.249 223 V C 2.405 178.265 176.094 -0.390 0.000 1.053 223 V CA 1.624 63.875 62.300 -0.081 0.000 1.068 223 V CB 0.125 31.976 31.823 0.046 0.000 0.689 223 V HN 0.353 nan 8.190 nan 0.000 0.462 224 S N -0.289 115.301 115.700 -0.183 0.000 2.428 224 S HA -0.028 4.442 4.470 0.000 0.000 0.230 224 S C 1.781 176.306 174.600 -0.124 0.000 1.014 224 S CA 1.276 59.414 58.200 -0.104 0.000 0.957 224 S CB -0.218 62.993 63.200 0.019 0.000 0.784 224 S HN 0.503 nan 8.310 nan 0.000 0.499 225 M N 0.366 119.826 119.600 -0.233 0.000 2.541 225 M HA 0.077 4.557 4.480 0.000 0.000 0.252 225 M C -0.002 175.930 176.300 -0.613 0.000 1.125 225 M CA 0.822 55.890 55.300 -0.386 0.000 1.091 225 M CB 0.147 32.454 32.600 -0.487 0.000 1.420 225 M HN 0.182 nan 8.290 nan 0.000 0.486 226 H N -1.128 117.882 119.070 -0.100 0.000 2.624 226 H HA 0.232 4.788 4.556 0.000 0.000 0.233 226 H C -0.126 175.154 175.328 -0.080 0.000 1.376 226 H CA -0.226 55.783 56.048 -0.065 0.000 1.137 226 H CB -0.138 29.592 29.762 -0.053 0.000 1.867 226 H HN 0.172 nan 8.280 nan 0.000 0.547 227 H N 1.086 120.208 119.070 0.087 0.000 2.933 227 H HA 0.053 4.609 4.556 0.000 0.000 0.306 227 H C 0.110 175.479 175.328 0.068 0.000 1.142 227 H CA 0.314 56.404 56.048 0.071 0.000 1.193 227 H CB 0.313 30.102 29.762 0.046 0.000 1.330 227 H HN 0.573 nan 8.280 nan 0.000 0.585 228 D N -1.080 119.419 120.400 0.166 0.000 2.259 228 D HA -0.065 4.575 4.640 0.000 0.000 0.301 228 D C 0.588 176.943 176.300 0.093 0.000 1.149 228 D CA -0.022 54.049 54.000 0.119 0.000 1.012 228 D CB -0.306 40.558 40.800 0.107 0.000 1.797 228 D HN 0.189 nan 8.370 nan 0.000 0.513 229 D N 1.372 121.833 120.400 0.101 0.000 2.389 229 D HA 0.012 4.652 4.640 0.000 0.000 0.250 229 D C 0.471 176.786 176.300 0.025 0.000 1.136 229 D CA 1.123 55.149 54.000 0.043 0.000 0.945 229 D CB 0.194 40.987 40.800 -0.012 0.000 0.890 229 D HN 0.073 nan 8.370 nan 0.000 0.525 230 Q N -1.499 118.332 119.800 0.053 0.000 2.869 230 Q HA 0.281 4.621 4.340 0.000 0.000 0.322 230 Q C -0.492 175.547 176.000 0.065 0.000 0.832 230 Q CA -0.568 55.263 55.803 0.046 0.000 0.791 230 Q CB 0.757 29.523 28.738 0.045 0.000 1.412 230 Q HN -0.023 nan 8.270 nan 0.000 0.483 234 D N 4.860 125.316 120.400 0.092 0.000 2.449 234 D HA 0.280 4.920 4.640 0.000 0.000 0.236 234 D C -1.876 174.448 176.300 0.040 0.000 1.149 234 D CA -0.149 53.878 54.000 0.045 0.000 0.878 234 D CB 0.706 41.518 40.800 0.019 0.000 1.198 234 D HN 0.260 nan 8.370 nan 0.000 0.446 235 P HA 0.210 nan 4.420 nan 0.000 0.284 235 P C -0.241 177.017 177.300 -0.071 0.000 1.292 235 P CA -0.629 62.452 63.100 -0.032 0.000 0.800 235 P CB 1.291 32.974 31.700 -0.029 0.000 1.188 236 N N -1.478 117.147 118.700 -0.125 0.000 2.741 236 N HA 0.481 5.221 4.740 0.000 0.000 0.310 236 N C -0.832 174.605 175.510 -0.122 0.000 1.295 236 N CA -0.184 52.786 53.050 -0.134 0.000 0.893 236 N CB 1.465 39.828 38.487 -0.208 0.000 1.247 236 N HN 0.536 nan 8.380 nan 0.000 0.596 237 T N -1.948 112.538 114.554 -0.113 0.000 2.883 237 T HA 0.751 5.101 4.350 0.000 0.000 0.296 237 T C -0.450 174.193 174.700 -0.095 0.000 1.117 237 T CA -0.679 61.368 62.100 -0.089 0.000 1.006 237 T CB 1.111 69.947 68.868 -0.052 0.000 1.191 237 T HN 0.327 nan 8.240 nan 0.000 0.508 238 I N 1.647 122.177 120.570 -0.067 0.000 2.586 238 I HA 0.307 4.477 4.170 0.000 0.000 0.288 238 I C -1.296 174.813 176.117 -0.014 0.000 1.147 238 I CA -0.936 60.337 61.300 -0.045 0.000 1.047 238 I CB 2.142 40.112 38.000 -0.049 0.000 1.244 238 I HN 0.638 nan 8.210 nan 0.000 0.429 239 N N 4.754 123.451 118.700 -0.005 0.000 2.455 239 N HA 0.772 5.512 4.740 0.000 0.000 0.280 239 N C -0.687 174.834 175.510 0.018 0.000 1.055 239 N CA -0.292 52.759 53.050 0.003 0.000 0.961 239 N CB 1.870 40.354 38.487 -0.004 0.000 1.121 239 N HN 0.711 nan 8.380 nan 0.000 0.476 240 A N 2.334 125.167 122.820 0.023 0.000 2.566 240 A HA 0.511 4.831 4.320 0.000 0.000 0.297 240 A C -2.221 175.375 177.584 0.020 0.000 1.059 240 A CA -1.079 50.984 52.037 0.042 0.000 0.691 240 A CB 1.578 20.620 19.000 0.069 0.000 1.282 240 A HN 0.501 nan 8.150 nan 0.000 0.401 241 P HA 0.029 nan 4.420 nan 0.000 0.222 241 P C 0.476 177.759 177.300 -0.028 0.000 1.153 241 P CA 1.504 64.562 63.100 -0.069 0.000 0.798 241 P CB 0.154 31.724 31.700 -0.218 0.000 0.796 242 V N -1.479 118.464 119.914 0.048 0.000 2.686 242 V HA 0.633 4.753 4.120 0.000 0.000 0.306 242 V C -1.557 174.591 176.094 0.090 0.000 1.065 242 V CA -1.234 61.112 62.300 0.075 0.000 0.894 242 V CB 2.110 34.009 31.823 0.127 0.000 1.004 242 V HN -0.304 nan 8.190 nan 0.000 0.424 243 I N 6.595 127.209 120.570 0.074 0.000 2.436 243 I HA 0.544 4.715 4.170 0.000 0.000 0.289 243 I C -0.187 175.977 176.117 0.077 0.000 1.010 243 I CA -0.341 61.005 61.300 0.077 0.000 1.098 243 I CB 1.922 39.966 38.000 0.074 0.000 1.266 243 I HN 0.581 nan 8.210 nan 0.000 0.434 244 I N 4.637 125.255 120.570 0.079 0.000 2.307 244 I HA 0.298 4.468 4.170 0.000 0.000 0.289 244 I C 0.099 176.263 176.117 0.079 0.000 1.021 244 I CA -0.276 61.069 61.300 0.075 0.000 1.224 244 I CB 1.265 39.309 38.000 0.073 0.000 1.376 244 I HN 0.470 nan 8.210 nan 0.000 0.470 245 S N 4.417 120.166 115.700 0.083 0.000 2.442 245 S HA 0.542 5.013 4.470 0.000 0.000 0.297 245 S C 0.053 174.703 174.600 0.083 0.000 1.131 245 S CA -0.405 57.853 58.200 0.097 0.000 1.092 245 S CB 0.543 63.818 63.200 0.125 0.000 0.998 245 S HN 0.708 nan 8.310 nan 0.000 0.478 246 T N 0.860 115.463 114.554 0.082 0.000 3.428 246 T HA 0.238 4.588 4.350 0.000 0.000 0.301 246 T C 0.221 174.964 174.700 0.072 0.000 1.323 246 T CA -0.567 61.575 62.100 0.071 0.000 1.647 246 T CB -0.226 68.680 68.868 0.063 0.000 0.871 246 T HN 0.527 nan 8.240 nan 0.000 0.627 247 T N -0.773 113.831 114.554 0.083 0.000 3.264 247 T HA 0.586 4.936 4.350 0.000 0.000 0.257 247 T C 1.286 176.014 174.700 0.047 0.000 0.976 247 T CA 0.026 62.174 62.100 0.079 0.000 0.908 247 T CB -0.572 68.372 68.868 0.127 0.000 1.082 247 T HN 1.533 nan 8.240 nan 0.000 0.567 248 G N 2.397 111.215 108.800 0.030 0.000 2.894 248 G HA2 -0.139 3.821 3.960 0.000 0.000 0.247 248 G HA3 -0.139 3.821 3.960 0.000 0.000 0.247 248 G C -0.336 174.563 174.900 -0.002 0.000 1.442 248 G CA -0.198 44.887 45.100 -0.025 0.000 0.897 248 G HN 1.231 nan 8.290 nan 0.000 0.550 249 H N -0.273 118.814 119.070 0.030 0.000 2.509 249 H HA 0.694 5.250 4.556 0.000 0.000 0.359 249 H C 0.685 176.029 175.328 0.027 0.000 1.253 249 H CA -0.272 55.788 56.048 0.020 0.000 1.373 249 H CB 0.470 30.235 29.762 0.003 0.000 1.555 249 H HN 0.612 nan 8.280 nan 0.000 0.586 250 D N -0.437 120.119 120.400 0.260 0.000 2.631 250 D HA 0.235 4.875 4.640 0.000 0.000 0.225 250 D C 0.739 177.138 176.300 0.164 0.000 1.189 250 D CA 2.562 56.665 54.000 0.170 0.000 0.871 250 D CB 0.238 41.113 40.800 0.124 0.000 1.224 250 D HN 1.005 nan 8.370 nan 0.000 0.510 251 G N 1.780 110.636 108.800 0.092 0.000 2.350 251 G HA2 0.046 4.006 3.960 0.000 0.000 0.282 251 G HA3 0.046 4.006 3.960 0.000 0.000 0.282 251 G C -2.211 172.721 174.900 0.054 0.000 1.314 251 G CA -0.167 44.975 45.100 0.069 0.000 0.915 251 G HN 0.352 nan 8.290 nan 0.000 0.499 252 P HA 0.103 nan 4.420 nan 0.000 0.213 252 P C 2.179 179.514 177.300 0.058 0.000 1.170 252 P CA 3.528 66.655 63.100 0.045 0.000 0.893 252 P CB -0.157 31.562 31.700 0.032 0.000 0.784 253 F N 0.238 120.217 119.950 0.049 0.000 2.179 253 F HA 0.324 4.851 4.527 0.000 0.000 0.292 253 F C 1.697 177.549 175.800 0.086 0.000 1.089 253 F CA 0.282 58.319 58.000 0.061 0.000 1.295 253 F CB -1.556 37.467 39.000 0.038 0.000 1.041 253 F HN 0.001 nan 8.300 nan 0.000 0.487 254 G N -1.620 107.210 108.800 0.050 0.000 2.720 254 G HA2 0.465 4.425 3.960 0.000 0.000 0.237 254 G HA3 0.465 4.425 3.960 0.000 0.000 0.237 254 G C 1.028 175.983 174.900 0.091 0.000 1.239 254 G CA 0.374 45.502 45.100 0.047 0.000 0.847 254 G HN 2.173 nan 8.290 nan 0.000 0.593 255 A N -0.074 122.800 122.820 0.091 0.000 2.687 255 A HA -0.229 4.091 4.320 0.000 0.000 0.299 255 A C 1.006 178.637 177.584 0.077 0.000 1.497 255 A CA 1.403 53.491 52.037 0.085 0.000 0.751 255 A CB -1.941 17.099 19.000 0.067 0.000 1.048 255 A HN 1.560 nan 8.150 nan 0.000 0.464 256 F N 0.978 120.941 119.950 0.023 0.000 2.031 256 F HA -0.141 4.386 4.527 0.000 0.000 0.295 256 F C 2.318 178.129 175.800 0.020 0.000 1.133 256 F CA 2.758 60.771 58.000 0.021 0.000 1.188 256 F CB -0.391 38.622 39.000 0.022 0.000 0.974 256 F HN 0.344 nan 8.300 nan 0.000 0.473 257 S N 0.072 115.738 115.700 -0.057 0.000 2.370 257 S HA -0.186 4.284 4.470 0.000 0.000 0.226 257 S C 2.133 176.627 174.600 -0.177 0.000 1.033 257 S CA 1.404 59.523 58.200 -0.134 0.000 1.011 257 S CB -0.680 62.578 63.200 0.097 0.000 0.852 257 S HN 0.280 nan 8.310 nan 0.000 0.457 258 V N 1.726 121.581 119.914 -0.098 0.000 2.295 258 V HA -0.187 3.933 4.120 0.000 0.000 0.246 258 V C 2.266 178.289 176.094 -0.118 0.000 1.049 258 V CA 1.691 63.945 62.300 -0.076 0.000 1.024 258 V CB -0.530 31.276 31.823 -0.029 0.000 0.648 258 V HN 0.403 nan 8.190 nan 0.000 0.447 259 K N -0.253 120.053 120.400 -0.157 0.000 2.097 259 K HA -0.192 4.128 4.320 0.000 0.000 0.206 259 K C 2.369 178.838 176.600 -0.219 0.000 1.049 259 K CA 1.248 57.440 56.287 -0.158 0.000 0.933 259 K CB -0.198 32.218 32.500 -0.140 0.000 0.717 259 K HN 0.127 nan 8.250 nan 0.000 0.442 260 R N 1.358 121.630 120.500 -0.381 0.000 2.148 260 R HA 0.014 4.354 4.340 0.000 0.000 0.227 260 R C 1.693 177.878 176.300 -0.191 0.000 1.103 260 R CA 1.112 56.991 56.100 -0.369 0.000 0.983 260 R CB -0.493 29.413 30.300 -0.658 0.000 0.874 260 R HN 0.173 nan 8.270 nan 0.000 0.451 261 L N -0.536 120.595 121.223 -0.153 0.000 2.275 261 L HA -0.096 4.244 4.340 0.000 0.000 0.215 261 L C 1.884 178.715 176.870 -0.066 0.000 1.119 261 L CA 0.629 55.419 54.840 -0.084 0.000 0.790 261 L CB -0.129 41.894 42.059 -0.061 0.000 0.919 261 L HN 0.028 nan 8.230 nan 0.000 0.443 262 V N -1.011 118.858 119.914 -0.075 0.000 2.379 262 V HA -0.173 3.947 4.120 0.000 0.000 0.243 262 V C 2.482 178.546 176.094 -0.050 0.000 1.035 262 V CA 1.632 63.900 62.300 -0.054 0.000 1.035 262 V CB -0.360 31.433 31.823 -0.050 0.000 0.673 262 V HN 0.564 nan 8.190 nan 0.000 0.457 263 S N -0.050 115.611 115.700 -0.065 0.000 2.469 263 S HA -0.079 4.391 4.470 0.000 0.000 0.238 263 S C 1.601 176.177 174.600 -0.040 0.000 0.998 263 S CA 1.267 59.437 58.200 -0.051 0.000 0.957 263 S CB -0.493 62.672 63.200 -0.060 0.000 0.764 263 S HN 0.559 nan 8.310 nan 0.000 0.514 264 M N 0.664 120.238 119.600 -0.044 0.000 2.453 264 M HA 0.280 4.760 4.480 0.000 0.000 0.239 264 M C -0.394 175.892 176.300 -0.023 0.000 1.151 264 M CA -0.132 55.150 55.300 -0.030 0.000 0.989 264 M CB 0.068 32.649 32.600 -0.030 0.000 1.548 264 M HN -0.046 nan 8.290 nan 0.000 0.479 265 K N 1.321 121.707 120.400 -0.025 0.000 3.244 265 K HA -0.172 4.148 4.320 0.000 0.000 0.270 265 K C 0.181 176.771 176.600 -0.016 0.000 1.016 265 K CA 0.529 56.804 56.287 -0.019 0.000 0.754 265 K CB -1.617 30.875 32.500 -0.015 0.000 1.326 265 K HN 0.467 nan 8.250 nan 0.000 0.465 266 Q N -1.260 118.528 119.800 -0.019 0.000 2.211 266 Q HA 0.299 4.639 4.340 0.000 0.000 0.242 266 Q C 0.477 176.468 176.000 -0.014 0.000 0.825 266 Q CA 0.424 56.219 55.803 -0.014 0.000 0.951 266 Q CB 0.815 29.544 28.738 -0.014 0.000 1.130 266 Q HN 0.312 nan 8.270 nan 0.000 0.496 267 M N 0.190 119.778 119.600 -0.020 0.000 2.518 267 M HA 0.288 4.768 4.480 0.000 0.000 0.300 267 M C 0.571 176.861 176.300 -0.018 0.000 1.175 267 M CA -0.327 54.962 55.300 -0.019 0.000 0.890 267 M CB 2.108 34.693 32.600 -0.025 0.000 1.710 267 M HN -0.189 nan 8.290 nan 0.000 0.453 268 E N 1.800 121.991 120.200 -0.014 0.000 2.152 268 E HA -0.031 4.319 4.350 0.000 0.000 0.192 268 E C 0.415 177.006 176.600 -0.015 0.000 0.983 268 E CA 0.975 57.367 56.400 -0.013 0.000 0.818 268 E CB 0.387 30.081 29.700 -0.010 0.000 0.758 268 E HN 0.724 nan 8.360 nan 0.000 0.467 269 R N -2.258 118.232 120.500 -0.017 0.000 3.214 269 R HA 0.185 4.525 4.340 0.000 0.000 0.283 269 R C -1.696 174.594 176.300 -0.018 0.000 0.945 269 R CA -0.753 55.337 56.100 -0.018 0.000 0.817 269 R CB -0.161 30.131 30.300 -0.014 0.000 1.393 269 R HN -0.105 nan 8.270 nan 0.000 0.523 270 L N 2.269 123.482 121.223 -0.017 0.000 2.282 270 L HA 0.401 4.741 4.340 0.000 0.000 0.288 270 L C 1.008 177.870 176.870 -0.014 0.000 1.033 270 L CA -0.445 54.385 54.840 -0.016 0.000 0.807 270 L CB 1.339 43.389 42.059 -0.015 0.000 1.209 270 L HN 0.636 nan 8.230 nan 0.000 0.423 271 N N 2.570 121.262 118.700 -0.013 0.000 2.364 271 N HA -0.053 4.687 4.740 0.000 0.000 0.183 271 N C 0.704 176.204 175.510 -0.017 0.000 1.022 271 N CA 0.890 53.931 53.050 -0.014 0.000 0.883 271 N CB 0.117 38.596 38.487 -0.014 0.000 0.965 271 N HN 0.828 nan 8.380 nan 0.000 0.438 272 G N 1.384 110.175 108.800 -0.016 0.000 2.850 272 G HA2 -0.278 3.682 3.960 0.000 0.000 0.686 272 G HA3 -0.278 3.682 3.960 0.000 0.000 0.686 272 G C -0.235 174.646 174.900 -0.031 0.000 1.164 272 G CA -0.219 44.869 45.100 -0.020 0.000 0.826 272 G HN 0.282 nan 8.290 nan 0.000 0.586 273 M N 2.560 122.134 119.600 -0.044 0.000 2.269 273 M HA 0.270 4.750 4.480 0.000 0.000 0.350 273 M C 0.968 177.221 176.300 -0.078 0.000 1.429 273 M CA -0.061 55.196 55.300 -0.073 0.000 1.063 273 M CB 0.203 32.723 32.600 -0.132 0.000 1.841 273 M HN 0.670 nan 8.290 nan 0.000 0.455 274 R N 3.405 123.863 120.500 -0.069 0.000 2.603 274 R HA 0.565 4.905 4.340 0.000 0.000 0.231 274 R C 0.429 176.686 176.300 -0.072 0.000 1.263 274 R CA -0.211 55.853 56.100 -0.061 0.000 1.102 274 R CB -0.383 29.889 30.300 -0.046 0.000 1.527 274 R HN 0.918 nan 8.270 nan 0.000 0.554 275 G N 0.177 108.942 108.800 -0.058 0.000 2.771 275 G HA2 0.104 4.065 3.960 0.000 0.000 0.242 275 G HA3 0.104 4.065 3.960 0.000 0.000 0.242 275 G C -0.501 174.361 174.900 -0.063 0.000 1.233 275 G CA -0.467 44.598 45.100 -0.058 0.000 0.858 275 G HN 0.404 nan 8.290 nan 0.000 0.591 276 L N 0.456 121.642 121.223 -0.062 0.000 2.283 276 L HA 0.397 4.737 4.340 0.000 0.000 0.287 276 L C -0.580 176.257 176.870 -0.055 0.000 1.073 276 L CA -0.323 54.478 54.840 -0.064 0.000 0.822 276 L CB 0.891 42.911 42.059 -0.065 0.000 1.186 276 L HN 0.434 nan 8.230 nan 0.000 0.436 277 D N 4.953 125.320 120.400 -0.056 0.000 2.621 277 D HA 0.142 4.782 4.640 0.000 0.000 0.274 277 D C 0.974 177.242 176.300 -0.054 0.000 1.215 277 D CA -0.257 53.713 54.000 -0.049 0.000 0.810 277 D CB 0.658 41.433 40.800 -0.042 0.000 1.248 277 D HN 0.580 nan 8.370 nan 0.000 0.517 278 M N 0.255 119.817 119.600 -0.062 0.000 2.147 278 M HA -0.325 4.156 4.480 0.000 0.000 0.253 278 M C 1.929 178.194 176.300 -0.059 0.000 1.075 278 M CA 2.095 57.353 55.300 -0.069 0.000 1.085 278 M CB -0.142 32.410 32.600 -0.080 0.000 1.305 278 M HN 0.370 nan 8.290 nan 0.000 0.409 279 Q N -0.581 119.189 119.800 -0.051 0.000 2.061 279 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 279 Q C 2.250 178.228 176.000 -0.037 0.000 0.984 279 Q CA 2.112 57.891 55.803 -0.041 0.000 0.846 279 Q CB -0.221 28.496 28.738 -0.035 0.000 0.902 279 Q HN 0.676 nan 8.270 nan 0.000 0.421 280 S N -0.501 115.177 115.700 -0.036 0.000 2.470 280 S HA 0.090 4.560 4.470 0.000 0.000 0.225 280 S C 1.869 176.448 174.600 -0.035 0.000 1.006 280 S CA 0.509 58.690 58.200 -0.032 0.000 0.934 280 S CB 0.162 63.344 63.200 -0.029 0.000 0.778 280 S HN 0.346 nan 8.310 nan 0.000 0.517 281 A N 2.251 125.045 122.820 -0.043 0.000 1.835 281 A HA 0.065 4.385 4.320 0.000 0.000 0.213 281 A C 2.140 179.697 177.584 -0.045 0.000 1.210 281 A CA 1.139 53.149 52.037 -0.045 0.000 0.605 281 A CB -0.832 18.135 19.000 -0.056 0.000 0.860 281 A HN 0.583 nan 8.150 nan 0.000 0.447 282 E N 0.092 120.261 120.200 -0.051 0.000 2.114 282 E HA -0.261 4.089 4.350 0.000 0.000 0.199 282 E C 1.526 178.102 176.600 -0.040 0.000 1.008 282 E CA 1.574 57.944 56.400 -0.051 0.000 0.810 282 E CB -0.371 29.296 29.700 -0.056 0.000 0.739 282 E HN 0.551 nan 8.360 nan 0.000 0.456 283 D N 0.335 120.714 120.400 -0.035 0.000 2.117 283 D HA -0.110 4.530 4.640 0.000 0.000 0.197 283 D C 1.851 178.136 176.300 -0.026 0.000 0.987 283 D CA 1.366 55.349 54.000 -0.029 0.000 0.829 283 D CB -0.261 40.525 40.800 -0.025 0.000 0.961 283 D HN 0.194 nan 8.370 nan 0.000 0.460 284 A N 0.885 123.689 122.820 -0.026 0.000 1.858 284 A HA -0.145 4.175 4.320 0.000 0.000 0.216 284 A C 2.129 179.701 177.584 -0.020 0.000 1.190 284 A CA 0.883 52.907 52.037 -0.022 0.000 0.617 284 A CB -0.577 18.409 19.000 -0.023 0.000 0.827 284 A HN 0.092 nan 8.150 nan 0.000 0.443 285 I N 0.089 120.645 120.570 -0.024 0.000 2.118 285 I HA -0.216 3.954 4.170 0.000 0.000 0.241 285 I C 2.592 178.697 176.117 -0.019 0.000 1.070 285 I CA 1.380 62.668 61.300 -0.020 0.000 1.327 285 I CB -1.512 36.473 38.000 -0.026 0.000 1.034 285 I HN 0.148 nan 8.210 nan 0.000 0.405 286 V N 1.547 121.444 119.914 -0.027 0.000 2.233 286 V HA -0.280 3.840 4.120 0.000 0.000 0.247 286 V C 2.189 178.270 176.094 -0.022 0.000 1.050 286 V CA 2.037 64.319 62.300 -0.030 0.000 1.010 286 V CB -0.892 30.908 31.823 -0.038 0.000 0.637 286 V HN 0.420 nan 8.190 nan 0.000 0.444 287 N N 0.696 119.384 118.700 -0.020 0.000 2.443 287 N HA -0.103 4.637 4.740 0.000 0.000 0.184 287 N C 1.315 176.821 175.510 -0.007 0.000 1.037 287 N CA 0.975 54.016 53.050 -0.015 0.000 0.896 287 N CB -0.374 38.104 38.487 -0.014 0.000 0.959 287 N HN 0.559 nan 8.380 nan 0.000 0.442 288 N N -0.121 118.576 118.700 -0.005 0.000 2.236 288 N HA 0.021 4.761 4.740 0.000 0.000 0.196 288 N C -0.337 175.178 175.510 0.007 0.000 1.114 288 N CA 0.128 53.179 53.050 0.001 0.000 0.859 288 N CB 0.527 39.013 38.487 -0.002 0.000 0.982 288 N HN -0.002 nan 8.380 nan 0.000 0.493 289 T N 2.884 117.442 114.554 0.007 0.000 2.817 289 T HA 0.226 4.576 4.350 0.000 0.000 0.295 289 T C 0.458 175.174 174.700 0.026 0.000 0.958 289 T CA 0.266 62.376 62.100 0.015 0.000 1.157 289 T CB 0.318 69.194 68.868 0.012 0.000 0.898 289 T HN 0.411 nan 8.240 nan 0.000 0.536 290 R N 1.341 121.859 120.500 0.030 0.000 2.789 290 R HA 0.358 4.698 4.340 0.000 0.000 0.279 290 R C -1.297 175.023 176.300 0.033 0.000 1.010 290 R CA -1.004 55.118 56.100 0.036 0.000 0.855 290 R CB 0.354 30.672 30.300 0.031 0.000 1.312 290 R HN 0.443 nan 8.270 nan 0.000 0.479 291 E N 0.899 121.119 120.200 0.033 0.000 2.292 291 E HA 0.050 4.400 4.350 0.000 0.000 0.265 291 E C 0.326 176.938 176.600 0.019 0.000 1.093 291 E CA -0.274 56.143 56.400 0.027 0.000 0.922 291 E CB 0.391 30.104 29.700 0.023 0.000 1.001 291 E HN 0.463 nan 8.360 nan 0.000 0.444 292 I N 4.453 125.035 120.570 0.019 0.000 2.333 292 I HA -0.043 4.127 4.170 0.000 0.000 0.246 292 I C 0.849 176.971 176.117 0.008 0.000 1.106 292 I CA 0.813 62.121 61.300 0.012 0.000 1.411 292 I CB -0.280 37.728 38.000 0.012 0.000 1.082 292 I HN 0.296 nan 8.210 nan 0.000 0.420 293 V N 0.443 120.362 119.914 0.009 0.000 3.007 293 V HA 0.324 4.444 4.120 0.000 0.000 0.311 293 V C -2.467 173.629 176.094 0.002 0.000 1.120 293 V CA -1.695 60.608 62.300 0.005 0.000 0.980 293 V CB 2.172 33.999 31.823 0.006 0.000 1.033 293 V HN -0.056 nan 8.190 nan 0.000 0.429 294 P HA 0.170 nan 4.420 nan 0.000 0.256 294 P C 0.845 178.139 177.300 -0.010 0.000 1.173 294 P CA 1.876 64.965 63.100 -0.019 0.000 0.768 294 P CB 0.169 31.846 31.700 -0.039 0.000 0.758 295 G N 2.496 111.294 108.800 -0.005 0.000 2.217 295 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 295 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 295 G C -0.308 174.608 174.900 0.028 0.000 0.990 295 G CA -0.114 44.989 45.100 0.006 0.000 0.627 295 G HN 0.585 nan 8.290 nan 0.000 0.522 296 L N 1.774 123.014 121.223 0.028 0.000 2.318 296 L HA 0.785 5.125 4.340 0.000 0.000 0.277 296 L C -0.181 176.713 176.870 0.039 0.000 1.008 296 L CA -1.072 53.791 54.840 0.040 0.000 0.846 296 L CB 0.899 42.980 42.059 0.037 0.000 1.220 296 L HN 0.161 nan 8.230 nan 0.000 0.423 297 I N 5.282 125.881 120.570 0.049 0.000 2.359 297 I HA 0.464 4.634 4.170 0.000 0.000 0.294 297 I C -0.571 175.577 176.117 0.051 0.000 0.987 297 I CA -0.756 60.573 61.300 0.048 0.000 1.225 297 I CB 1.808 39.841 38.000 0.055 0.000 1.366 297 I HN 0.254 nan 8.210 nan 0.000 0.466 298 V N 5.091 125.031 119.914 0.043 0.000 2.555 298 V HA 0.858 4.978 4.120 0.000 0.000 0.302 298 V C 0.357 176.474 176.094 0.039 0.000 1.038 298 V CA -0.332 61.994 62.300 0.044 0.000 0.887 298 V CB 1.595 33.440 31.823 0.037 0.000 0.991 298 V HN 0.948 nan 8.190 nan 0.000 0.434 299 G N 1.361 110.185 108.800 0.041 0.000 2.727 299 G HA2 0.780 4.740 3.960 0.000 0.000 0.289 299 G HA3 0.780 4.740 3.960 0.000 0.000 0.289 299 G C -0.084 174.836 174.900 0.034 0.000 1.418 299 G CA 0.155 45.275 45.100 0.032 0.000 0.818 299 G HN 1.508 nan 8.290 nan 0.000 0.486 300 G N -0.823 107.991 108.800 0.023 0.000 2.645 300 G HA2 -0.074 3.886 3.960 0.000 0.000 0.239 300 G HA3 -0.074 3.886 3.960 0.000 0.000 0.239 300 G C 1.023 175.942 174.900 0.032 0.000 1.331 300 G CA 0.394 45.510 45.100 0.027 0.000 0.890 300 G HN 0.834 nan 8.290 nan 0.000 0.572 301 M N 0.557 120.185 119.600 0.046 0.000 2.374 301 M HA 0.001 4.481 4.480 0.000 0.000 0.264 301 M C 2.242 178.596 176.300 0.091 0.000 1.067 301 M CA 2.215 57.561 55.300 0.076 0.000 1.103 301 M CB -1.321 31.366 32.600 0.145 0.000 1.402 301 M HN 0.822 nan 8.290 nan 0.000 0.444 302 E N 0.481 120.726 120.200 0.075 0.000 2.085 302 E HA -0.251 4.099 4.350 0.000 0.000 0.194 302 E C 1.965 178.597 176.600 0.053 0.000 0.994 302 E CA 1.277 57.720 56.400 0.073 0.000 0.801 302 E CB -0.223 29.518 29.700 0.068 0.000 0.743 302 E HN 0.325 nan 8.360 nan 0.000 0.453 303 L N 1.278 122.526 121.223 0.040 0.000 2.081 303 L HA -0.231 4.109 4.340 0.000 0.000 0.212 303 L C 2.429 179.310 176.870 0.017 0.000 1.080 303 L CA 2.508 57.363 54.840 0.025 0.000 0.754 303 L CB -0.883 41.187 42.059 0.018 0.000 0.893 303 L HN 0.350 nan 8.230 nan 0.000 0.433 304 S N -1.520 114.192 115.700 0.020 0.000 2.400 304 S HA -0.203 4.267 4.470 0.000 0.000 0.232 304 S C 1.842 176.443 174.600 0.002 0.000 1.025 304 S CA 1.153 59.355 58.200 0.003 0.000 0.993 304 S CB -0.605 62.592 63.200 -0.005 0.000 0.808 304 S HN 0.580 nan 8.310 nan 0.000 0.478 305 E N 1.251 121.463 120.200 0.020 0.000 2.031 305 E HA -0.046 4.304 4.350 0.000 0.000 0.193 305 E C 2.056 178.656 176.600 0.001 0.000 0.994 305 E CA 1.297 57.705 56.400 0.013 0.000 0.800 305 E CB -0.525 29.194 29.700 0.032 0.000 0.752 305 E HN 0.706 nan 8.360 nan 0.000 0.447 306 I N 1.009 121.581 120.570 0.003 0.000 2.439 306 I HA -0.213 3.957 4.170 0.000 0.000 0.251 306 I C 0.935 177.048 176.117 -0.005 0.000 1.139 306 I CA 1.287 62.585 61.300 -0.004 0.000 1.438 306 I CB 0.192 38.191 38.000 -0.002 0.000 1.085 306 I HN -0.127 nan 8.210 nan 0.000 0.427 307 D N 1.022 121.420 120.400 -0.005 0.000 2.354 307 D HA 0.138 4.778 4.640 0.000 0.000 0.209 307 D C 1.295 177.587 176.300 -0.012 0.000 1.015 307 D CA 1.019 55.014 54.000 -0.007 0.000 0.867 307 D CB 0.219 41.015 40.800 -0.006 0.000 0.933 307 D HN 0.447 nan 8.370 nan 0.000 0.520 308 G N 0.793 109.584 108.800 -0.015 0.000 2.298 308 G HA2 -0.084 3.876 3.960 0.000 0.000 0.287 308 G HA3 -0.084 3.876 3.960 0.000 0.000 0.287 308 G C 0.292 175.177 174.900 -0.024 0.000 1.075 308 G CA 0.309 45.397 45.100 -0.020 0.000 0.960 308 G HN 0.551 nan 8.290 nan 0.000 0.502 309 A N -0.063 122.741 122.820 -0.027 0.000 2.281 309 A HA 0.788 5.108 4.320 0.000 0.000 0.329 309 A C 0.616 178.174 177.584 -0.043 0.000 1.122 309 A CA -0.696 51.322 52.037 -0.031 0.000 0.850 309 A CB 0.671 19.656 19.000 -0.026 0.000 1.207 309 A HN 0.403 nan 8.150 nan 0.000 0.495 310 N N 0.507 119.180 118.700 -0.045 0.000 2.371 310 N HA 0.181 4.921 4.740 0.000 0.000 0.243 310 N C -0.001 175.469 175.510 -0.067 0.000 1.287 310 N CA 0.164 53.180 53.050 -0.056 0.000 0.911 310 N CB 0.522 38.979 38.487 -0.050 0.000 1.142 310 N HN 0.736 nan 8.380 nan 0.000 0.451 311 R N 0.012 120.462 120.500 -0.082 0.000 2.720 311 R HA 0.391 4.731 4.340 0.000 0.000 0.272 311 R C 0.967 177.213 176.300 -0.091 0.000 0.991 311 R CA -0.687 55.356 56.100 -0.095 0.000 1.010 311 R CB 0.833 31.055 30.300 -0.131 0.000 1.141 311 R HN 0.492 nan 8.270 nan 0.000 0.494 312 M N -0.295 119.243 119.600 -0.103 0.000 2.421 312 M HA 0.256 4.736 4.480 0.000 0.000 0.258 312 M C 0.632 176.853 176.300 -0.132 0.000 1.122 312 M CA 0.986 56.218 55.300 -0.114 0.000 1.078 312 M CB -0.549 31.975 32.600 -0.127 0.000 1.380 312 M HN 0.967 nan 8.290 nan 0.000 0.499 313 G N 2.620 111.337 108.800 -0.138 0.000 2.512 313 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 313 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 313 G C -2.293 172.475 174.900 -0.221 0.000 1.199 313 G CA 0.018 45.037 45.100 -0.135 0.000 0.941 313 G HN 0.441 nan 8.290 nan 0.000 0.569 314 P HA 0.286 nan 4.420 nan 0.000 0.246 314 P C -0.149 177.024 177.300 -0.212 0.000 1.675 314 P CA 1.305 64.296 63.100 -0.183 0.000 0.908 314 P CB -0.155 31.535 31.700 -0.017 0.000 1.890 315 T N -0.080 114.229 114.554 -0.408 0.000 2.971 315 T HA 0.474 4.824 4.350 0.000 0.000 0.304 315 T C -0.447 174.012 174.700 -0.402 0.000 1.038 315 T CA -0.408 61.550 62.100 -0.238 0.000 1.007 315 T CB 0.493 69.280 68.868 -0.134 0.000 1.055 315 T HN -0.177 nan 8.240 nan 0.000 0.451 316 F N 2.652 122.531 119.950 -0.118 0.000 2.647 316 F HA 0.351 4.878 4.527 0.000 0.000 0.300 316 F C 2.018 177.711 175.800 -0.179 0.000 1.106 316 F CA -0.472 57.432 58.000 -0.161 0.000 1.313 316 F CB 0.044 38.892 39.000 -0.253 0.000 1.007 316 F HN 0.705 nan 8.300 nan 0.000 0.536 317 G N 0.744 109.544 108.800 0.001 0.000 2.453 317 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 317 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 317 G C 1.980 176.843 174.900 -0.061 0.000 1.201 317 G CA 1.007 46.083 45.100 -0.040 0.000 0.784 317 G HN 0.387 nan 8.290 nan 0.000 0.545 318 A N 0.809 123.593 122.820 -0.060 0.000 1.884 318 A HA -0.188 4.132 4.320 0.000 0.000 0.219 318 A C 2.487 180.033 177.584 -0.063 0.000 1.197 318 A CA 2.742 54.741 52.037 -0.063 0.000 0.637 318 A CB -0.478 18.484 19.000 -0.063 0.000 0.827 318 A HN 0.313 nan 8.150 nan 0.000 0.450 319 M N -0.504 119.070 119.600 -0.043 0.000 2.082 319 M HA -0.187 4.293 4.480 0.000 0.000 0.258 319 M C 2.509 178.771 176.300 -0.062 0.000 1.069 319 M CA 1.855 57.147 55.300 -0.013 0.000 1.102 319 M CB -1.851 30.790 32.600 0.069 0.000 1.336 319 M HN 0.513 nan 8.290 nan 0.000 0.404 320 A N 0.386 123.134 122.820 -0.120 0.000 1.855 320 A HA -0.092 4.228 4.320 0.000 0.000 0.215 320 A C 2.326 179.631 177.584 -0.466 0.000 1.191 320 A CA 1.316 53.155 52.037 -0.330 0.000 0.613 320 A CB -0.936 17.872 19.000 -0.320 0.000 0.829 320 A HN 0.486 nan 8.150 nan 0.000 0.442 321 L N -0.491 120.561 121.223 -0.285 0.000 2.201 321 L HA -0.110 4.230 4.340 0.000 0.000 0.212 321 L C 2.824 179.609 176.870 -0.142 0.000 1.105 321 L CA 1.284 55.997 54.840 -0.211 0.000 0.775 321 L CB -0.419 41.570 42.059 -0.116 0.000 0.913 321 L HN 0.516 nan 8.230 nan 0.000 0.440 322 S N 0.246 115.881 115.700 -0.109 0.000 2.383 322 S HA -0.109 4.361 4.470 0.000 0.000 0.227 322 S C 2.003 176.574 174.600 -0.048 0.000 1.026 322 S CA 1.343 59.508 58.200 -0.058 0.000 0.981 322 S CB -0.247 62.931 63.200 -0.036 0.000 0.818 322 S HN 0.509 nan 8.310 nan 0.000 0.472 323 G N 0.878 109.629 108.800 -0.082 0.000 2.402 323 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 323 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 323 G C 1.478 176.360 174.900 -0.031 0.000 1.162 323 G CA 1.015 46.088 45.100 -0.045 0.000 0.777 323 G HN 0.457 nan 8.290 nan 0.000 0.539 324 V N 1.256 121.106 119.914 -0.107 0.000 2.282 324 V HA -0.209 3.911 4.120 0.000 0.000 0.249 324 V C 2.701 178.812 176.094 0.028 0.000 1.057 324 V CA 2.379 64.664 62.300 -0.025 0.000 1.032 324 V CB -0.465 31.315 31.823 -0.072 0.000 0.645 324 V HN 0.375 nan 8.190 nan 0.000 0.447 325 K N 1.053 121.449 120.400 -0.006 0.000 2.057 325 K HA -0.108 4.212 4.320 0.000 0.000 0.207 325 K C 2.069 178.718 176.600 0.080 0.000 1.049 325 K CA 1.814 58.114 56.287 0.022 0.000 0.931 325 K CB -0.865 31.631 32.500 -0.007 0.000 0.714 325 K HN 0.390 nan 8.250 nan 0.000 0.440 326 A N 0.686 123.539 122.820 0.055 0.000 1.883 326 A HA -0.118 4.202 4.320 0.000 0.000 0.217 326 A C 2.423 180.060 177.584 0.088 0.000 1.186 326 A CA 2.400 54.477 52.037 0.066 0.000 0.624 326 A CB -1.295 17.736 19.000 0.052 0.000 0.822 326 A HN 0.443 nan 8.150 nan 0.000 0.444 327 A N -1.291 121.585 122.820 0.092 0.000 1.940 327 A HA -0.229 4.091 4.320 0.000 0.000 0.219 327 A C 2.013 179.660 177.584 0.105 0.000 1.176 327 A CA 2.301 54.393 52.037 0.091 0.000 0.631 327 A CB -0.880 18.179 19.000 0.099 0.000 0.814 327 A HN 0.752 nan 8.150 nan 0.000 0.446 328 H N -0.387 118.703 119.070 0.033 0.000 2.293 328 H HA -0.080 4.476 4.556 0.000 0.000 0.300 328 H C 2.117 177.467 175.328 0.036 0.000 1.082 328 H CA 1.887 57.953 56.048 0.031 0.000 1.308 328 H CB 0.051 29.830 29.762 0.028 0.000 1.375 328 H HN 0.381 nan 8.280 nan 0.000 0.495 329 E N 0.128 120.412 120.200 0.140 0.000 2.097 329 E HA -0.195 4.155 4.350 0.000 0.000 0.196 329 E C 2.343 178.974 176.600 0.053 0.000 1.000 329 E CA 1.012 57.460 56.400 0.080 0.000 0.804 329 E CB -0.507 29.242 29.700 0.082 0.000 0.740 329 E HN 0.593 nan 8.360 nan 0.000 0.454 330 A N 0.918 123.776 122.820 0.063 0.000 1.902 330 A HA -0.141 4.179 4.320 0.000 0.000 0.217 330 A C 2.329 179.971 177.584 0.097 0.000 1.181 330 A CA 1.121 53.211 52.037 0.088 0.000 0.623 330 A CB -0.553 18.496 19.000 0.082 0.000 0.818 330 A HN 0.180 nan 8.150 nan 0.000 0.443 331 I N -1.156 119.421 120.570 0.012 0.000 2.202 331 I HA -0.225 3.945 4.170 0.000 0.000 0.242 331 I C 2.690 178.805 176.117 -0.003 0.000 1.091 331 I CA 1.565 62.852 61.300 -0.021 0.000 1.368 331 I CB -0.378 37.550 38.000 -0.120 0.000 1.058 331 I HN 0.381 nan 8.210 nan 0.000 0.410 332 R N 0.914 121.371 120.500 -0.072 0.000 2.094 332 R HA -0.179 4.161 4.340 0.000 0.000 0.239 332 R C 2.102 178.410 176.300 0.013 0.000 1.137 332 R CA 1.871 57.940 56.100 -0.051 0.000 0.943 332 R CB -0.201 30.070 30.300 -0.049 0.000 0.850 332 R HN 0.178 nan 8.270 nan 0.000 0.433 333 V N 0.782 120.718 119.914 0.038 0.000 3.406 333 V HA -0.094 4.026 4.120 0.000 0.000 0.263 333 V C 1.644 177.764 176.094 0.043 0.000 1.172 333 V CA 0.722 63.042 62.300 0.033 0.000 1.140 333 V CB -0.490 31.350 31.823 0.028 0.000 0.784 333 V HN 0.292 nan 8.190 nan 0.000 0.467 334 F N 2.082 122.015 119.950 -0.029 0.000 2.025 334 F HA -0.273 4.254 4.527 0.000 0.000 0.297 334 F C 2.289 178.076 175.800 -0.023 0.000 1.132 334 F CA 2.406 60.391 58.000 -0.024 0.000 1.191 334 F CB -0.374 38.611 39.000 -0.026 0.000 0.963 334 F HN 0.267 nan 8.300 nan 0.000 0.481 335 D N 0.374 120.780 120.400 0.010 0.000 2.133 335 D HA -0.226 4.414 4.640 0.000 0.000 0.195 335 D C 2.233 178.431 176.300 -0.170 0.000 0.997 335 D CA 1.709 55.658 54.000 -0.086 0.000 0.840 335 D CB -0.811 40.014 40.800 0.041 0.000 0.947 335 D HN 0.333 nan 8.370 nan 0.000 0.452 336 L N 1.065 122.217 121.223 -0.119 0.000 2.027 336 L HA -0.118 4.222 4.340 0.000 0.000 0.206 336 L C 2.138 178.914 176.870 -0.156 0.000 1.074 336 L CA 1.604 56.377 54.840 -0.111 0.000 0.745 336 L CB -0.222 41.794 42.059 -0.073 0.000 0.898 336 L HN -0.194 nan 8.230 nan 0.000 0.433 337 R N 0.151 120.533 120.500 -0.196 0.000 2.066 337 R HA -0.147 4.193 4.340 0.000 0.000 0.232 337 R C 2.229 178.364 176.300 -0.275 0.000 1.131 337 R CA 1.390 57.369 56.100 -0.202 0.000 0.955 337 R CB -1.031 29.163 30.300 -0.176 0.000 0.851 337 R HN 0.311 nan 8.270 nan 0.000 0.432 338 K N 1.336 121.442 120.400 -0.490 0.000 2.034 338 K HA -0.122 4.198 4.320 0.000 0.000 0.214 338 K C 1.894 178.345 176.600 -0.249 0.000 1.051 338 K CA 2.056 58.046 56.287 -0.496 0.000 0.931 338 K CB -0.673 31.347 32.500 -0.799 0.000 0.715 338 K HN 0.122 nan 8.250 nan 0.000 0.446 339 A N 0.562 123.260 122.820 -0.202 0.000 1.883 339 A HA -0.261 4.059 4.320 0.000 0.000 0.217 339 A C 2.177 179.703 177.584 -0.095 0.000 1.186 339 A CA 2.100 54.066 52.037 -0.118 0.000 0.624 339 A CB -0.740 18.204 19.000 -0.094 0.000 0.822 339 A HN 0.608 nan 8.150 nan 0.000 0.444 340 Q N -0.916 118.823 119.800 -0.103 0.000 2.170 340 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 340 Q C 1.961 177.920 176.000 -0.068 0.000 0.976 340 Q CA 1.339 57.095 55.803 -0.078 0.000 0.858 340 Q CB -0.245 28.444 28.738 -0.082 0.000 0.907 340 Q HN 0.814 nan 8.270 nan 0.000 0.433 341 N N 0.106 118.755 118.700 -0.086 0.000 2.457 341 N HA -0.074 4.666 4.740 0.000 0.000 0.180 341 N C -0.169 175.310 175.510 -0.052 0.000 1.050 341 N CA 0.044 53.053 53.050 -0.067 0.000 0.906 341 N CB 0.461 38.899 38.487 -0.080 0.000 0.968 341 N HN 0.169 nan 8.380 nan 0.000 0.445 342 D N 0.000 120.366 120.400 -0.056 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 342 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683