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_H 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 0.000 174.895 174.900 -0.009 0.000 0.946 35 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 36 L N 0.726 121.943 121.223 -0.010 0.000 2.468 36 L HA 0.502 4.842 4.340 0.000 0.000 0.254 36 L C 1.488 178.353 176.870 -0.009 0.000 1.171 36 L CA -0.607 54.227 54.840 -0.010 0.000 0.809 36 L CB 1.162 43.213 42.059 -0.013 0.000 1.155 36 L HN 0.764 nan 8.230 nan 0.000 0.473 37 S N -0.354 115.341 115.700 -0.008 0.000 2.603 37 S HA 0.166 4.636 4.470 0.000 0.000 0.268 37 S C 0.606 175.202 174.600 -0.007 0.000 1.317 37 S CA -0.667 57.529 58.200 -0.006 0.000 1.012 37 S CB 1.219 64.416 63.200 -0.004 0.000 0.926 37 S HN 0.565 nan 8.310 nan 0.000 0.539 38 K N 1.079 121.476 120.400 -0.006 0.000 2.097 38 K HA 0.013 4.333 4.320 0.000 0.000 0.205 38 K C -1.015 175.581 176.600 -0.006 0.000 1.050 38 K CA 1.166 57.450 56.287 -0.006 0.000 0.938 38 K CB -1.249 31.248 32.500 -0.005 0.000 0.718 38 K HN 0.477 nan 8.250 nan 0.000 0.442 39 P HA -0.177 nan 4.420 nan 0.000 0.216 39 P C 1.277 178.573 177.300 -0.006 0.000 1.150 39 P CA 0.894 63.992 63.100 -0.003 0.000 0.837 39 P CB 0.136 31.836 31.700 0.000 0.000 0.786 40 L N -1.176 120.041 121.223 -0.009 0.000 2.072 40 L HA -0.046 4.294 4.340 0.000 0.000 0.205 40 L C 2.131 178.987 176.870 -0.023 0.000 1.079 40 L CA 1.599 56.429 54.840 -0.016 0.000 0.752 40 L CB -1.299 40.751 42.059 -0.016 0.000 0.906 40 L HN -0.135 nan 8.230 nan 0.000 0.436 41 L N -0.675 120.537 121.223 -0.018 0.000 2.131 41 L HA -0.213 4.127 4.340 0.000 0.000 0.210 41 L C 2.412 179.270 176.870 -0.019 0.000 1.092 41 L CA 1.351 56.179 54.840 -0.019 0.000 0.759 41 L CB -0.411 41.640 42.059 -0.014 0.000 0.903 41 L HN 0.376 nan 8.230 nan 0.000 0.435 42 E N -0.389 119.803 120.200 -0.014 0.000 2.152 42 E HA -0.209 4.141 4.350 0.000 0.000 0.192 42 E C 2.016 178.609 176.600 -0.011 0.000 0.983 42 E CA 0.672 57.066 56.400 -0.010 0.000 0.818 42 E CB 0.069 29.766 29.700 -0.005 0.000 0.758 42 E HN 0.279 nan 8.360 nan 0.000 0.467 43 L N 0.355 121.568 121.223 -0.017 0.000 2.095 43 L HA -0.069 4.271 4.340 0.000 0.000 0.204 43 L C 2.035 178.870 176.870 -0.058 0.000 1.080 43 L CA 1.361 56.188 54.840 -0.021 0.000 0.759 43 L CB -0.160 41.884 42.059 -0.025 0.000 0.914 43 L HN 0.108 nan 8.230 nan 0.000 0.439 44 M N -0.032 119.527 119.600 -0.068 0.000 2.151 44 M HA -0.228 4.252 4.480 0.000 0.000 0.256 44 M C -0.198 176.056 176.300 -0.077 0.000 1.072 44 M CA 2.601 57.848 55.300 -0.088 0.000 1.090 44 M CB -1.781 30.781 32.600 -0.064 0.000 1.294 44 M HN 0.172 nan 8.290 nan 0.000 0.415 45 P HA -0.120 nan 4.420 nan 0.000 0.220 45 P C 1.077 178.362 177.300 -0.025 0.000 1.144 45 P CA 1.297 64.379 63.100 -0.031 0.000 0.800 45 P CB -0.249 31.441 31.700 -0.017 0.000 0.772 46 T N -0.297 114.243 114.554 -0.024 0.000 2.770 46 T HA -0.008 4.342 4.350 0.000 0.000 0.263 46 T C 0.820 175.516 174.700 -0.006 0.000 1.039 46 T CA 0.405 62.517 62.100 0.021 0.000 1.142 46 T CB -0.779 68.138 68.868 0.083 0.000 0.868 46 T HN 0.038 nan 8.240 nan 0.000 0.435 47 L N 1.375 122.493 121.223 -0.175 0.000 2.559 47 L HA 0.288 4.628 4.340 0.000 0.000 0.282 47 L C 1.660 178.463 176.870 -0.111 0.000 1.232 47 L CA 0.527 55.180 54.840 -0.311 0.000 0.885 47 L CB -0.335 41.484 42.059 -0.399 0.000 1.131 47 L HN 0.523 nan 8.230 nan 0.000 0.498 48 G N 1.245 110.017 108.800 -0.048 0.000 2.175 48 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 48 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 48 G C 0.183 175.103 174.900 0.034 0.000 0.982 48 G CA 0.158 45.257 45.100 -0.001 0.000 0.641 48 G HN 0.951 nan 8.290 nan 0.000 0.527 49 T N -3.458 111.137 114.554 0.068 0.000 2.887 49 T HA 0.620 4.970 4.350 0.000 0.000 0.292 49 T C 0.509 175.266 174.700 0.094 0.000 1.087 49 T CA 0.262 62.402 62.100 0.067 0.000 1.009 49 T CB 1.923 70.820 68.868 0.049 0.000 1.203 49 T HN -0.169 nan 8.240 nan 0.000 0.518 50 D N 0.526 120.961 120.400 0.058 0.000 2.310 50 D HA 0.034 4.674 4.640 0.000 0.000 0.212 50 D C 2.063 178.382 176.300 0.033 0.000 0.965 50 D CA 1.083 55.109 54.000 0.043 0.000 0.879 50 D CB -0.327 40.487 40.800 0.023 0.000 0.921 50 D HN 0.744 nan 8.370 nan 0.000 0.510 51 A N 0.263 123.112 122.820 0.048 0.000 2.172 51 A HA -0.054 4.266 4.320 0.000 0.000 0.216 51 A C 0.706 178.319 177.584 0.050 0.000 1.154 51 A CA 0.116 52.175 52.037 0.035 0.000 0.701 51 A CB -0.406 18.619 19.000 0.041 0.000 0.789 51 A HN 0.151 nan 8.150 nan 0.000 0.465 52 F N -0.292 119.629 119.950 -0.049 0.000 2.443 52 F HA 0.607 5.134 4.527 0.000 0.000 0.335 52 F C -0.035 175.720 175.800 -0.076 0.000 1.104 52 F CA -0.072 57.877 58.000 -0.085 0.000 1.013 52 F CB 1.763 40.705 39.000 -0.096 0.000 1.136 52 F HN -0.102 nan 8.300 nan 0.000 0.470 53 T N 5.659 119.355 114.554 -1.430 0.000 2.977 53 T HA 0.414 4.764 4.350 0.000 0.000 0.345 53 T C -1.425 172.695 174.700 -0.967 0.000 1.562 53 T CA -0.483 61.060 62.100 -0.929 0.000 1.090 53 T CB 0.318 68.968 68.868 -0.363 0.000 1.383 53 T HN 0.358 nan 8.240 nan 0.000 0.484 54 F N 2.254 121.905 119.950 -0.499 0.000 2.371 54 F HA 0.548 5.075 4.527 0.000 0.000 0.329 54 F C 1.565 177.269 175.800 -0.160 0.000 1.107 54 F CA -0.050 57.798 58.000 -0.253 0.000 1.137 54 F CB 1.260 40.204 39.000 -0.093 0.000 1.214 54 F HN 0.480 nan 8.300 nan 0.000 0.536 55 S N 2.047 117.801 115.700 0.091 0.000 2.572 55 S HA 0.129 4.599 4.470 0.000 0.000 0.267 55 S C -2.117 172.515 174.600 0.054 0.000 1.361 55 S CA -0.804 57.420 58.200 0.040 0.000 1.009 55 S CB -0.001 63.226 63.200 0.046 0.000 0.888 55 S HN 0.303 nan 8.310 nan 0.000 0.553 56 P HA 0.549 nan 4.420 nan 0.000 0.272 56 P C -0.863 176.448 177.300 0.018 0.000 1.240 56 P CA -0.311 62.799 63.100 0.017 0.000 0.791 56 P CB 0.446 32.149 31.700 0.006 0.000 0.978 57 I N -0.006 120.568 120.570 0.007 0.000 2.947 57 I HA 0.529 4.699 4.170 0.000 0.000 0.301 57 I C -1.659 174.454 176.117 -0.006 0.000 1.453 57 I CA -0.857 60.443 61.300 0.000 0.000 0.984 57 I CB 2.254 40.249 38.000 -0.009 0.000 1.333 57 I HN 0.149 nan 8.210 nan 0.000 0.475 58 R N 3.209 123.706 120.500 -0.006 0.000 2.561 58 R HA 0.595 4.935 4.340 0.000 0.000 0.297 58 R C 0.300 176.594 176.300 -0.009 0.000 0.969 58 R CA -0.236 55.860 56.100 -0.007 0.000 0.879 58 R CB 1.516 31.814 30.300 -0.003 0.000 1.178 58 R HN 0.639 nan 8.270 nan 0.000 0.445 59 E N 0.970 121.162 120.200 -0.013 0.000 2.086 59 E HA -0.256 4.094 4.350 0.000 0.000 0.200 59 E C 1.340 177.936 176.600 -0.008 0.000 1.012 59 E CA 2.630 59.021 56.400 -0.015 0.000 0.812 59 E CB -0.118 29.572 29.700 -0.017 0.000 0.743 59 E HN 0.789 nan 8.360 nan 0.000 0.453 60 S N -0.328 115.369 115.700 -0.004 0.000 2.420 60 S HA -0.225 4.245 4.470 0.000 0.000 0.237 60 S C 2.035 176.639 174.600 0.007 0.000 1.023 60 S CA 1.654 59.855 58.200 0.001 0.000 0.991 60 S CB -0.839 62.362 63.200 0.001 0.000 0.792 60 S HN 0.205 nan 8.310 nan 0.000 0.488 61 T N 2.257 116.815 114.554 0.006 0.000 2.708 61 T HA -0.018 4.332 4.350 0.000 0.000 0.266 61 T C 1.929 176.637 174.700 0.014 0.000 1.037 61 T CA 1.468 63.575 62.100 0.011 0.000 1.146 61 T CB -0.533 68.340 68.868 0.008 0.000 0.865 61 T HN 0.343 nan 8.240 nan 0.000 0.435 62 V N 1.267 121.185 119.914 0.007 0.000 2.307 62 V HA -0.141 3.979 4.120 0.000 0.000 0.245 62 V C 2.713 178.816 176.094 0.015 0.000 1.045 62 V CA 1.866 64.170 62.300 0.006 0.000 1.024 62 V CB -0.969 30.848 31.823 -0.010 0.000 0.651 62 V HN 0.510 nan 8.190 nan 0.000 0.449 63 S N -0.186 115.521 115.700 0.012 0.000 2.387 63 S HA -0.263 4.207 4.470 0.000 0.000 0.230 63 S C 2.192 176.820 174.600 0.047 0.000 1.035 63 S CA 1.909 60.123 58.200 0.022 0.000 1.014 63 S CB -0.258 62.951 63.200 0.014 0.000 0.836 63 S HN 0.572 nan 8.310 nan 0.000 0.466 64 R N 0.363 120.889 120.500 0.042 0.000 2.090 64 R HA 0.139 4.479 4.340 0.000 0.000 0.228 64 R C 2.720 179.063 176.300 0.072 0.000 1.110 64 R CA 1.054 57.188 56.100 0.056 0.000 0.973 64 R CB -0.567 29.756 30.300 0.039 0.000 0.869 64 R HN 0.496 nan 8.270 nan 0.000 0.440 65 A N 1.054 123.907 122.820 0.057 0.000 1.940 65 A HA -0.206 4.114 4.320 0.000 0.000 0.219 65 A C 2.113 179.747 177.584 0.083 0.000 1.176 65 A CA 1.543 53.617 52.037 0.060 0.000 0.631 65 A CB -0.366 18.659 19.000 0.043 0.000 0.814 65 A HN 0.193 nan 8.150 nan 0.000 0.446 66 M N -0.717 118.933 119.600 0.084 0.000 2.115 66 M HA -0.084 4.397 4.480 0.000 0.000 0.261 66 M C 2.517 178.931 176.300 0.189 0.000 1.079 66 M CA 1.878 57.241 55.300 0.105 0.000 1.143 66 M CB -0.920 31.713 32.600 0.055 0.000 1.332 66 M HN 0.619 nan 8.290 nan 0.000 0.421 67 T N -0.927 113.755 114.554 0.214 0.000 2.759 67 T HA -0.167 4.183 4.350 0.000 0.000 0.269 67 T C 1.905 176.878 174.700 0.456 0.000 1.042 67 T CA 1.326 63.665 62.100 0.399 0.000 1.140 67 T CB -0.448 68.609 68.868 0.316 0.000 0.864 67 T HN 0.306 nan 8.240 nan 0.000 0.455 68 R N 0.847 121.504 120.500 0.263 0.000 2.070 68 R HA 0.033 4.373 4.340 0.000 0.000 0.233 68 R C 2.987 179.422 176.300 0.225 0.000 1.137 68 R CA 1.439 57.668 56.100 0.215 0.000 0.945 68 R CB -0.128 30.250 30.300 0.130 0.000 0.845 68 R HN 0.412 nan 8.270 nan 0.000 0.430 69 R N -1.355 119.261 120.500 0.193 0.000 2.115 69 R HA -0.161 4.179 4.340 0.000 0.000 0.230 69 R C 2.098 178.504 176.300 0.177 0.000 1.111 69 R CA 1.403 57.597 56.100 0.157 0.000 0.976 69 R CB -0.341 30.033 30.300 0.122 0.000 0.870 69 R HN 0.298 nan 8.270 nan 0.000 0.445 70 Y N 0.354 120.712 120.300 0.095 0.000 2.133 70 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 70 Y C 1.752 177.627 175.900 -0.042 0.000 1.134 70 Y CA 1.421 59.529 58.100 0.012 0.000 1.133 70 Y CB -0.332 38.099 38.460 -0.049 0.000 0.987 70 Y HN -0.132 nan 8.280 nan 0.000 0.502 71 F N -0.337 119.743 119.950 0.216 0.000 2.333 71 F HA -0.142 4.385 4.527 0.000 0.000 0.300 71 F C 2.414 178.251 175.800 0.062 0.000 1.083 71 F CA 0.971 59.043 58.000 0.120 0.000 1.395 71 F CB -0.775 38.312 39.000 0.145 0.000 1.056 71 F HN 0.142 nan 8.300 nan 0.000 0.529 72 A N -0.085 122.841 122.820 0.177 0.000 1.897 72 A HA -0.145 4.175 4.320 0.000 0.000 0.215 72 A C 2.017 179.654 177.584 0.090 0.000 1.181 72 A CA 1.812 53.922 52.037 0.123 0.000 0.620 72 A CB -0.586 18.478 19.000 0.108 0.000 0.821 72 A HN 0.241 nan 8.150 nan 0.000 0.443 73 D N -0.242 120.181 120.400 0.038 0.000 2.123 73 D HA -0.096 4.544 4.640 0.000 0.000 0.200 73 D C 1.787 178.203 176.300 0.194 0.000 0.976 73 D CA 0.792 54.852 54.000 0.099 0.000 0.831 73 D CB -0.404 40.300 40.800 -0.160 0.000 0.974 73 D HN 0.256 nan 8.370 nan 0.000 0.469 74 L N 1.447 122.654 121.223 -0.027 0.000 2.079 74 L HA -0.175 4.165 4.340 0.000 0.000 0.210 74 L C 1.837 178.722 176.870 0.026 0.000 1.081 74 L CA 1.679 56.462 54.840 -0.095 0.000 0.752 74 L CB -0.621 41.248 42.059 -0.315 0.000 0.896 74 L HN -0.080 nan 8.230 nan 0.000 0.433 75 D N -1.031 119.415 120.400 0.076 0.000 2.085 75 D HA -0.089 4.551 4.640 0.000 0.000 0.199 75 D C 2.119 178.458 176.300 0.067 0.000 0.981 75 D CA 1.322 55.369 54.000 0.078 0.000 0.834 75 D CB 0.060 40.916 40.800 0.092 0.000 0.992 75 D HN 0.259 nan 8.370 nan 0.000 0.457 76 A N -0.245 122.621 122.820 0.076 0.000 2.024 76 A HA -0.179 4.141 4.320 0.000 0.000 0.220 76 A C 1.792 179.320 177.584 -0.093 0.000 1.164 76 A CA 1.349 53.381 52.037 -0.008 0.000 0.643 76 A CB -0.738 18.243 19.000 -0.031 0.000 0.806 76 A HN 0.481 nan 8.150 nan 0.000 0.451 77 H N -1.619 117.479 119.070 0.046 0.000 2.586 77 H HA 0.354 4.910 4.556 0.000 0.000 0.273 77 H C 2.120 177.457 175.328 0.016 0.000 0.997 77 H CA 0.503 56.590 56.048 0.065 0.000 1.177 77 H CB 0.180 30.055 29.762 0.188 0.000 1.471 77 H HN 0.559 nan 8.280 nan 0.000 0.538 78 A N 1.115 123.979 122.820 0.074 0.000 1.972 78 A HA -0.143 4.177 4.320 0.000 0.000 0.219 78 A C 0.992 178.585 177.584 0.016 0.000 1.169 78 A CA 1.190 53.235 52.037 0.013 0.000 0.635 78 A CB 0.044 19.045 19.000 0.001 0.000 0.810 78 A HN 0.200 nan 8.150 nan 0.000 0.446 79 E N -0.718 119.492 120.200 0.018 0.000 2.186 79 E HA 0.505 4.855 4.350 0.000 0.000 0.255 79 E C -0.444 176.162 176.600 0.009 0.000 0.881 79 E CA -0.110 56.298 56.400 0.013 0.000 0.752 79 E CB 1.057 30.759 29.700 0.004 0.000 1.176 79 E HN 0.183 nan 8.360 nan 0.000 0.421 80 T N 1.840 116.417 114.554 0.038 0.000 2.883 80 T HA 0.312 4.662 4.350 0.000 0.000 0.284 80 T C 0.043 174.792 174.700 0.081 0.000 1.041 80 T CA -0.499 61.625 62.100 0.039 0.000 1.007 80 T CB 0.993 69.924 68.868 0.104 0.000 1.220 80 T HN 0.323 nan 8.240 nan 0.000 0.552 81 D N 0.185 120.633 120.400 0.080 0.000 2.290 81 D HA 0.290 4.930 4.640 0.000 0.000 0.224 81 D C 0.244 176.629 176.300 0.141 0.000 0.967 81 D CA 0.927 55.019 54.000 0.153 0.000 0.893 81 D CB 0.464 41.269 40.800 0.008 0.000 1.037 81 D HN 0.434 nan 8.370 nan 0.000 0.477 82 I N 1.202 121.796 120.570 0.041 0.000 2.512 82 I HA 0.196 4.366 4.170 0.000 0.000 0.287 82 I C -0.964 175.189 176.117 0.060 0.000 1.069 82 I CA -0.716 60.608 61.300 0.039 0.000 1.056 82 I CB 3.141 41.111 38.000 -0.050 0.000 1.229 82 I HN -0.369 nan 8.210 nan 0.000 0.429 83 V N 7.099 127.056 119.914 0.071 0.000 2.398 83 V HA 0.448 4.568 4.120 0.000 0.000 0.286 83 V C 0.060 176.188 176.094 0.057 0.000 1.026 83 V CA -0.385 61.957 62.300 0.070 0.000 0.868 83 V CB 1.914 33.775 31.823 0.063 0.000 0.982 83 V HN 0.464 nan 8.190 nan 0.000 0.443 84 I N 5.523 126.125 120.570 0.054 0.000 2.328 84 I HA 0.335 4.505 4.170 0.000 0.000 0.287 84 I C -0.366 175.777 176.117 0.043 0.000 1.012 84 I CA -0.639 60.690 61.300 0.047 0.000 1.195 84 I CB 1.770 39.797 38.000 0.045 0.000 1.350 84 I HN 0.269 nan 8.210 nan 0.000 0.464 85 V N 5.800 125.736 119.914 0.037 0.000 2.408 85 V HA 0.625 4.745 4.120 0.000 0.000 0.267 85 V C 0.628 176.740 176.094 0.030 0.000 1.047 85 V CA -0.238 62.074 62.300 0.020 0.000 0.937 85 V CB 0.633 32.461 31.823 0.009 0.000 0.999 85 V HN 1.057 nan 8.190 nan 0.000 0.472 86 G N 4.313 113.130 108.800 0.028 0.000 3.383 86 G HA2 0.218 4.178 3.960 0.000 0.000 0.685 86 G HA3 0.218 4.178 3.960 0.000 0.000 0.685 86 G C -0.169 174.758 174.900 0.045 0.000 1.104 86 G CA -0.355 44.767 45.100 0.037 0.000 0.957 86 G HN 1.522 nan 8.290 nan 0.000 0.461 87 A N 2.063 124.914 122.820 0.052 0.000 3.293 87 A HA 0.785 5.105 4.320 0.000 0.000 0.282 87 A C 1.309 178.922 177.584 0.047 0.000 1.394 87 A CA 1.038 53.106 52.037 0.052 0.000 1.118 87 A CB -0.185 18.850 19.000 0.058 0.000 1.133 87 A HN 2.011 nan 8.150 nan 0.000 0.627 88 G N -0.273 108.556 108.800 0.047 0.000 2.606 88 G HA2 0.388 4.348 3.960 0.000 0.000 0.262 88 G HA3 0.388 4.348 3.960 0.000 0.000 0.262 88 G C 1.250 176.192 174.900 0.070 0.000 1.394 88 G CA 0.441 45.568 45.100 0.046 0.000 1.044 88 G HN 0.650 nan 8.290 nan 0.000 0.553 89 S N -1.444 114.330 115.700 0.124 0.000 2.368 89 S HA -0.223 4.247 4.470 0.000 0.000 0.225 89 S C 2.332 177.033 174.600 0.169 0.000 1.030 89 S CA 1.521 59.863 58.200 0.237 0.000 0.999 89 S CB -1.010 62.373 63.200 0.306 0.000 0.844 89 S HN 0.587 nan 8.310 nan 0.000 0.459 90 C N 2.268 121.623 119.300 0.092 0.000 2.489 90 C HA 0.199 4.660 4.460 0.000 0.000 0.279 90 C C 3.071 178.093 174.990 0.053 0.000 1.266 90 C CA 0.750 59.794 59.018 0.044 0.000 1.707 90 C CB -1.718 26.033 27.740 0.020 0.000 2.059 90 C HN 0.648 nan 8.230 nan 0.000 0.481 91 G N 0.743 109.577 108.800 0.056 0.000 2.514 91 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 91 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 91 G C 1.619 176.562 174.900 0.071 0.000 1.198 91 G CA 1.276 46.410 45.100 0.056 0.000 0.780 91 G HN 0.597 nan 8.290 nan 0.000 0.565 92 L N 0.488 121.756 121.223 0.076 0.000 2.013 92 L HA -0.150 4.190 4.340 0.000 0.000 0.212 92 L C 3.269 180.229 176.870 0.150 0.000 1.073 92 L CA 1.509 56.399 54.840 0.083 0.000 0.753 92 L CB -0.518 41.560 42.059 0.032 0.000 0.890 92 L HN 0.213 nan 8.230 nan 0.000 0.432 93 S N -0.301 115.502 115.700 0.171 0.000 2.370 93 S HA -0.231 4.239 4.470 0.000 0.000 0.226 93 S C 2.140 176.878 174.600 0.231 0.000 1.033 93 S CA 1.356 59.695 58.200 0.233 0.000 1.011 93 S CB -0.348 62.816 63.200 -0.059 0.000 0.852 93 S HN 0.529 nan 8.310 nan 0.000 0.457 94 A N 1.399 124.292 122.820 0.122 0.000 1.902 94 A HA 0.113 4.433 4.320 0.000 0.000 0.217 94 A C 2.352 180.007 177.584 0.118 0.000 1.181 94 A CA 1.719 53.820 52.037 0.107 0.000 0.623 94 A CB -1.062 17.977 19.000 0.064 0.000 0.818 94 A HN 0.522 nan 8.150 nan 0.000 0.443 95 A N -1.308 121.580 122.820 0.114 0.000 1.902 95 A HA -0.100 4.220 4.320 0.000 0.000 0.217 95 A C 2.124 179.763 177.584 0.092 0.000 1.181 95 A CA 1.682 53.768 52.037 0.081 0.000 0.623 95 A CB -0.857 18.184 19.000 0.069 0.000 0.818 95 A HN 0.756 nan 8.150 nan 0.000 0.443 96 Y N 0.689 121.032 120.300 0.070 0.000 2.049 96 Y HA -0.229 4.321 4.550 0.000 0.000 0.277 96 Y C 2.381 178.329 175.900 0.079 0.000 1.143 96 Y CA 2.332 60.474 58.100 0.070 0.000 1.115 96 Y CB -0.626 37.902 38.460 0.113 0.000 0.975 96 Y HN 0.050 nan 8.280 nan 0.000 0.487 97 V N 0.419 120.479 119.914 0.243 0.000 2.287 97 V HA -0.323 3.797 4.120 0.000 0.000 0.248 97 V C 2.412 178.491 176.094 -0.024 0.000 1.053 97 V CA 1.898 64.273 62.300 0.126 0.000 1.027 97 V CB -1.094 30.902 31.823 0.289 0.000 0.646 97 V HN 0.524 nan 8.190 nan 0.000 0.447 98 L N 1.217 122.443 121.223 0.006 0.000 1.970 98 L HA -0.197 4.143 4.340 0.000 0.000 0.212 98 L C 2.767 179.581 176.870 -0.093 0.000 1.071 98 L CA 2.738 57.557 54.840 -0.035 0.000 0.751 98 L CB -0.940 41.105 42.059 -0.023 0.000 0.889 98 L HN 0.537 nan 8.230 nan 0.000 0.432 99 S N -2.963 112.670 115.700 -0.112 0.000 2.442 99 S HA -0.158 4.312 4.470 0.000 0.000 0.236 99 S C 1.754 176.252 174.600 -0.169 0.000 1.007 99 S CA 1.434 59.557 58.200 -0.129 0.000 0.965 99 S CB -0.981 62.153 63.200 -0.111 0.000 0.773 99 S HN 0.566 nan 8.310 nan 0.000 0.504 100 T N 2.284 116.688 114.554 -0.249 0.000 2.896 100 T HA 0.255 4.605 4.350 0.000 0.000 0.263 100 T C 1.605 176.220 174.700 -0.142 0.000 1.050 100 T CA 0.973 62.916 62.100 -0.261 0.000 1.140 100 T CB -0.292 68.308 68.868 -0.445 0.000 0.877 100 T HN 0.317 nan 8.240 nan 0.000 0.457 101 L N -0.007 121.153 121.223 -0.105 0.000 2.270 101 L HA 0.148 4.488 4.340 0.000 0.000 0.210 101 L C 0.908 177.743 176.870 -0.060 0.000 1.104 101 L CA 0.660 55.468 54.840 -0.055 0.000 0.804 101 L CB 0.165 42.215 42.059 -0.015 0.000 0.937 101 L HN -0.064 nan 8.230 nan 0.000 0.450 102 R N -0.553 119.896 120.500 -0.084 0.000 2.629 102 R HA 0.240 4.580 4.340 0.000 0.000 0.277 102 R C -2.060 174.184 176.300 -0.093 0.000 1.637 102 R CA -1.780 54.264 56.100 -0.093 0.000 1.663 102 R CB 0.330 30.548 30.300 -0.136 0.000 1.228 102 R HN -0.073 nan 8.270 nan 0.000 0.632 103 P HA -0.168 nan 4.420 nan 0.000 0.221 103 P C 0.892 178.156 177.300 -0.061 0.000 1.145 103 P CA 1.153 64.214 63.100 -0.066 0.000 0.795 103 P CB 0.330 31.998 31.700 -0.053 0.000 0.775 104 D N -0.605 119.759 120.400 -0.060 0.000 2.149 104 D HA -0.095 4.545 4.640 0.000 0.000 0.201 104 D C 0.819 177.078 176.300 -0.069 0.000 0.972 104 D CA 0.589 54.559 54.000 -0.050 0.000 0.835 104 D CB -0.753 40.027 40.800 -0.033 0.000 0.966 104 D HN 0.182 nan 8.370 nan 0.000 0.476 105 L N 0.697 121.849 121.223 -0.117 0.000 2.417 105 L HA 0.248 4.588 4.340 0.000 0.000 0.268 105 L C 0.922 177.723 176.870 -0.114 0.000 1.158 105 L CA -0.611 54.129 54.840 -0.166 0.000 0.819 105 L CB 0.817 42.683 42.059 -0.321 0.000 1.112 105 L HN -0.078 nan 8.230 nan 0.000 0.458 106 R N 3.395 123.837 120.500 -0.096 0.000 2.207 106 R HA 0.504 4.844 4.340 0.000 0.000 0.334 106 R C -1.037 175.255 176.300 -0.013 0.000 1.013 106 R CA -0.417 55.646 56.100 -0.062 0.000 0.858 106 R CB 0.527 30.756 30.300 -0.119 0.000 1.094 106 R HN 0.561 nan 8.270 nan 0.000 0.457 107 I N 4.299 124.884 120.570 0.025 0.000 2.321 107 I HA 0.213 4.383 4.170 0.000 0.000 0.291 107 I C -0.287 175.899 176.117 0.114 0.000 0.998 107 I CA -0.673 60.652 61.300 0.043 0.000 1.227 107 I CB 2.103 40.101 38.000 -0.002 0.000 1.368 107 I HN 0.584 nan 8.210 nan 0.000 0.466 108 T N 7.246 121.884 114.554 0.140 0.000 2.801 108 T HA 0.506 4.856 4.350 0.000 0.000 0.306 108 T C 0.054 174.809 174.700 0.093 0.000 1.020 108 T CA -0.297 61.892 62.100 0.148 0.000 0.948 108 T CB 0.423 69.460 68.868 0.282 0.000 0.962 108 T HN 0.287 nan 8.240 nan 0.000 0.465 109 I N 3.488 124.081 120.570 0.039 0.000 2.312 109 I HA 0.275 4.445 4.170 0.000 0.000 0.291 109 I C -0.185 175.991 176.117 0.099 0.000 1.031 109 I CA -0.760 60.570 61.300 0.049 0.000 1.293 109 I CB 1.091 39.101 38.000 0.017 0.000 1.403 109 I HN 0.270 nan 8.210 nan 0.000 0.484 110 V N 5.865 125.838 119.914 0.099 0.000 2.294 110 V HA 0.228 4.348 4.120 0.000 0.000 0.272 110 V C 0.024 176.157 176.094 0.064 0.000 1.027 110 V CA -0.539 61.824 62.300 0.106 0.000 0.823 110 V CB 1.021 32.867 31.823 0.037 0.000 1.030 110 V HN 0.663 nan 8.190 nan 0.000 0.457 111 E N 4.178 124.433 120.200 0.091 0.000 2.175 111 E HA 0.676 5.026 4.350 0.000 0.000 0.278 111 E C 0.801 177.450 176.600 0.081 0.000 0.969 111 E CA 0.116 56.562 56.400 0.077 0.000 0.796 111 E CB 1.919 31.672 29.700 0.088 0.000 1.104 111 E HN 0.524 nan 8.360 nan 0.000 0.395 112 A N 4.139 126.993 122.820 0.056 0.000 1.845 112 A HA 0.105 4.425 4.320 0.000 0.000 0.215 112 A C 1.345 178.975 177.584 0.077 0.000 1.195 112 A CA 1.378 53.447 52.037 0.054 0.000 0.616 112 A CB -1.300 17.719 19.000 0.031 0.000 0.832 112 A HN 0.666 nan 8.150 nan 0.000 0.443 113 G N -1.827 107.021 108.800 0.080 0.000 2.606 113 G HA2 0.357 4.317 3.960 0.000 0.000 0.252 113 G HA3 0.357 4.317 3.960 0.000 0.000 0.252 113 G C 0.884 175.837 174.900 0.087 0.000 1.206 113 G CA 0.105 45.254 45.100 0.081 0.000 0.861 113 G HN 0.205 nan 8.290 nan 0.000 0.561 114 V N 1.392 121.345 119.914 0.066 0.000 2.295 114 V HA -0.033 4.087 4.120 0.000 0.000 0.246 114 V C 2.047 178.182 176.094 0.068 0.000 1.049 114 V CA 2.122 64.455 62.300 0.055 0.000 1.024 114 V CB -0.826 31.008 31.823 0.018 0.000 0.648 114 V HN 0.848 nan 8.190 nan 0.000 0.447 115 A N 1.521 124.385 122.820 0.073 0.000 2.301 115 A HA 0.626 4.946 4.320 0.000 0.000 0.298 115 A C -1.929 175.781 177.584 0.211 0.000 1.185 115 A CA -1.214 50.891 52.037 0.113 0.000 0.830 115 A CB 0.275 19.299 19.000 0.040 0.000 1.112 115 A HN 0.320 nan 8.150 nan 0.000 0.508 116 P HA 0.522 nan 4.420 nan 0.000 0.302 116 P C 0.688 178.202 177.300 0.356 0.000 1.307 116 P CA 0.780 64.022 63.100 0.237 0.000 0.754 116 P CB 0.880 32.675 31.700 0.158 0.000 1.298 117 G N -2.712 106.162 108.800 0.123 0.000 2.195 117 G HA2 -0.024 3.936 3.960 0.000 0.000 0.224 117 G HA3 -0.024 3.936 3.960 0.000 0.000 0.224 117 G C 0.733 175.570 174.900 -0.106 0.000 0.990 117 G CA 0.283 45.285 45.100 -0.163 0.000 0.639 117 G HN 0.903 nan 8.290 nan 0.000 0.514 118 G N -0.034 108.816 108.800 0.083 0.000 2.672 118 G HA2 0.125 4.085 3.960 0.000 0.000 0.324 118 G HA3 0.125 4.085 3.960 0.000 0.000 0.324 118 G C 1.370 176.349 174.900 0.132 0.000 1.286 118 G CA 1.822 46.978 45.100 0.094 0.000 1.004 118 G HN 1.970 nan 8.290 nan 0.000 0.548 119 G N -0.254 108.615 108.800 0.115 0.000 3.702 119 G HA2 0.618 4.578 3.960 0.000 0.000 0.288 119 G HA3 0.618 4.578 3.960 0.000 0.000 0.288 119 G C 0.620 175.665 174.900 0.242 0.000 1.193 119 G CA 1.125 46.327 45.100 0.169 0.000 0.952 119 G HN 1.683 nan 8.290 nan 0.000 0.544 120 A N -0.506 122.366 122.820 0.087 0.000 2.610 120 A HA 0.435 4.755 4.320 0.000 0.000 0.286 120 A C 0.890 178.345 177.584 -0.215 0.000 1.306 120 A CA -0.627 51.384 52.037 -0.044 0.000 0.942 120 A CB -0.337 18.596 19.000 -0.113 0.000 1.112 120 A HN 0.529 nan 8.150 nan 0.000 0.527 121 W N -0.571 120.800 121.300 0.119 0.000 3.114 121 W HA 0.454 5.114 4.660 0.000 0.000 0.279 121 W C 0.226 176.853 176.519 0.181 0.000 1.277 121 W CA -0.088 57.339 57.345 0.135 0.000 1.630 121 W CB 0.369 29.897 29.460 0.113 0.000 1.087 121 W HN 0.127 nan 8.180 nan 0.000 0.637 122 L N -1.600 119.808 121.223 0.310 0.000 2.341 122 L HA 0.734 5.074 4.340 0.000 0.000 0.254 122 L C 0.880 177.854 176.870 0.174 0.000 1.040 122 L CA -0.888 54.073 54.840 0.202 0.000 0.837 122 L CB 1.005 43.175 42.059 0.185 0.000 1.425 122 L HN -0.191 nan 8.230 nan 0.000 0.414 123 G N -0.692 108.186 108.800 0.131 0.000 3.022 123 G HA2 0.532 4.492 3.960 0.000 0.000 0.157 123 G HA3 0.532 4.492 3.960 0.000 0.000 0.157 123 G C -0.236 174.759 174.900 0.158 0.000 1.468 123 G CA -0.015 45.202 45.100 0.194 0.000 1.058 123 G HN 0.728 nan 8.290 nan 0.000 0.581 124 G N -1.818 107.059 108.800 0.128 0.000 2.389 124 G HA2 0.443 4.403 3.960 0.000 0.000 0.317 124 G HA3 0.443 4.403 3.960 0.000 0.000 0.317 124 G C 0.170 174.966 174.900 -0.173 0.000 1.137 124 G CA 0.125 45.240 45.100 0.025 0.000 0.870 124 G HN 0.796 nan 8.290 nan 0.000 0.496 125 Q N 0.354 120.004 119.800 -0.250 0.000 2.435 125 Q HA -0.189 4.151 4.340 0.000 0.000 0.312 125 Q C 0.633 176.177 176.000 -0.760 0.000 1.333 125 Q CA 0.623 56.132 55.803 -0.490 0.000 0.883 125 Q CB -1.164 27.219 28.738 -0.591 0.000 1.170 125 Q HN 0.823 nan 8.270 nan 0.000 0.443 126 L N -2.956 118.053 121.223 -0.356 0.000 4.696 126 L HA -0.288 4.052 4.340 0.000 0.000 0.425 126 L C -0.057 176.769 176.870 -0.073 0.000 1.115 126 L CA 0.743 55.467 54.840 -0.194 0.000 0.996 126 L CB -1.832 40.128 42.059 -0.165 0.000 2.077 126 L HN 0.251 nan 8.230 nan 0.000 0.792 127 F N -0.368 119.594 119.950 0.019 0.000 2.368 127 F HA 0.347 4.874 4.527 0.000 0.000 0.315 127 F C 1.807 177.564 175.800 -0.072 0.000 1.145 127 F CA 0.004 57.996 58.000 -0.014 0.000 1.095 127 F CB 0.807 39.802 39.000 -0.008 0.000 1.286 127 F HN -0.231 nan 8.300 nan 0.000 0.530 128 S N 0.148 115.872 115.700 0.041 0.000 2.398 128 S HA 0.183 4.653 4.470 0.000 0.000 0.220 128 S C 0.816 175.281 174.600 -0.225 0.000 1.046 128 S CA 0.292 58.282 58.200 -0.349 0.000 0.953 128 S CB -0.380 62.405 63.200 -0.691 0.000 0.856 128 S HN 0.692 nan 8.310 nan 0.000 0.506 129 A N 2.732 125.505 122.820 -0.077 0.000 2.592 129 A HA 0.060 4.380 4.320 0.000 0.000 0.250 129 A C 0.082 177.678 177.584 0.020 0.000 1.017 129 A CA 0.584 52.616 52.037 -0.008 0.000 0.794 129 A CB -0.637 18.381 19.000 0.029 0.000 0.917 129 A HN 0.562 nan 8.150 nan 0.000 0.515 130 M N 4.863 124.460 119.600 -0.006 0.000 2.080 130 M HA 0.474 4.954 4.480 0.000 0.000 0.350 130 M C -1.289 175.038 176.300 0.045 0.000 1.173 130 M CA -0.347 54.929 55.300 -0.041 0.000 1.052 130 M CB 0.709 33.148 32.600 -0.268 0.000 1.577 130 M HN 0.357 nan 8.290 nan 0.000 0.455 131 V N 7.257 127.249 119.914 0.130 0.000 2.394 131 V HA 0.460 4.580 4.120 0.000 0.000 0.282 131 V C -0.075 176.080 176.094 0.102 0.000 1.031 131 V CA -0.289 62.077 62.300 0.111 0.000 0.881 131 V CB 1.498 33.341 31.823 0.034 0.000 0.982 131 V HN 0.925 nan 8.190 nan 0.000 0.451 132 M N 5.184 124.827 119.600 0.071 0.000 2.259 132 M HA 0.541 5.021 4.480 0.000 0.000 0.304 132 M C -0.379 175.947 176.300 0.043 0.000 1.019 132 M CA -0.579 54.733 55.300 0.020 0.000 0.922 132 M CB 2.549 35.116 32.600 -0.056 0.000 1.600 132 M HN 0.534 nan 8.290 nan 0.000 0.433 133 R N 1.813 122.330 120.500 0.029 0.000 2.490 133 R HA 0.364 4.704 4.340 0.000 0.000 0.278 133 R C -0.282 176.022 176.300 0.007 0.000 1.069 133 R CA -0.479 55.653 56.100 0.053 0.000 1.080 133 R CB 1.056 31.372 30.300 0.025 0.000 1.030 133 R HN 0.510 nan 8.270 nan 0.000 0.491 134 K N 2.735 123.139 120.400 0.007 0.000 2.276 134 K HA 0.066 4.386 4.320 0.000 0.000 0.259 134 K C -1.556 175.040 176.600 -0.007 0.000 1.001 134 K CA -1.097 55.179 56.287 -0.019 0.000 0.927 134 K CB 0.386 32.874 32.500 -0.020 0.000 0.969 134 K HN 0.433 nan 8.250 nan 0.000 0.490 135 P HA 0.089 nan 4.420 nan 0.000 0.244 135 P C 0.054 177.354 177.300 0.001 0.000 1.632 135 P CA 0.124 63.221 63.100 -0.005 0.000 0.944 135 P CB 0.141 31.845 31.700 0.007 0.000 1.569 136 A N 1.547 124.358 122.820 -0.016 0.000 2.125 136 A HA -0.166 4.154 4.320 0.000 0.000 0.219 136 A C 1.908 179.498 177.584 0.010 0.000 1.156 136 A CA 1.470 53.508 52.037 0.002 0.000 0.671 136 A CB -0.771 18.210 19.000 -0.032 0.000 0.794 136 A HN 0.336 nan 8.150 nan 0.000 0.459 137 D N 0.132 120.479 120.400 -0.088 0.000 2.264 137 D HA -0.108 4.532 4.640 0.000 0.000 0.208 137 D C 1.620 177.922 176.300 0.005 0.000 0.966 137 D CA 1.335 55.216 54.000 -0.199 0.000 0.864 137 D CB -0.716 39.864 40.800 -0.365 0.000 0.933 137 D HN 0.270 nan 8.370 nan 0.000 0.499 138 V N 0.260 120.210 119.914 0.060 0.000 2.515 138 V HA -0.188 3.932 4.120 0.000 0.000 0.250 138 V C 2.209 178.381 176.094 0.129 0.000 1.058 138 V CA 1.251 63.608 62.300 0.095 0.000 1.064 138 V CB -0.838 31.037 31.823 0.087 0.000 0.675 138 V HN 0.077 nan 8.190 nan 0.000 0.461 139 F N 0.201 120.166 119.950 0.025 0.000 2.206 139 F HA -0.033 4.494 4.527 0.000 0.000 0.298 139 F C 2.001 177.831 175.800 0.049 0.000 1.090 139 F CA 1.359 59.381 58.000 0.037 0.000 1.323 139 F CB -0.119 38.909 39.000 0.046 0.000 1.028 139 F HN 0.005 nan 8.300 nan 0.000 0.492 140 L N -0.110 121.200 121.223 0.145 0.000 2.191 140 L HA -0.206 4.135 4.340 0.000 0.000 0.212 140 L C 1.807 178.730 176.870 0.088 0.000 1.103 140 L CA 1.117 56.042 54.840 0.141 0.000 0.769 140 L CB -0.708 41.477 42.059 0.209 0.000 0.908 140 L HN 0.112 nan 8.230 nan 0.000 0.438 141 D N -0.440 120.015 120.400 0.090 0.000 2.162 141 D HA -0.167 4.473 4.640 0.000 0.000 0.203 141 D C 2.003 178.262 176.300 -0.067 0.000 0.967 141 D CA 0.828 54.862 54.000 0.058 0.000 0.840 141 D CB 0.112 40.966 40.800 0.090 0.000 0.972 141 D HN 0.236 nan 8.370 nan 0.000 0.482 142 E N 1.082 121.187 120.200 -0.158 0.000 2.038 142 E HA -0.153 4.197 4.350 0.000 0.000 0.195 142 E C 1.790 178.195 176.600 -0.325 0.000 1.000 142 E CA 1.359 57.629 56.400 -0.217 0.000 0.803 142 E CB -0.158 29.364 29.700 -0.296 0.000 0.750 142 E HN 0.199 nan 8.360 nan 0.000 0.448 143 V N -2.076 117.486 119.914 -0.585 0.000 3.620 143 V HA 0.393 4.513 4.120 0.000 0.000 0.286 143 V C 1.164 177.082 176.094 -0.293 0.000 1.288 143 V CA 0.390 62.328 62.300 -0.603 0.000 1.178 143 V CB -0.798 30.482 31.823 -0.904 0.000 0.986 143 V HN 0.374 nan 8.190 nan 0.000 0.431 144 G N 0.465 109.158 108.800 -0.179 0.000 2.350 144 G HA2 -0.181 3.779 3.960 0.000 0.000 0.298 144 G HA3 -0.181 3.779 3.960 0.000 0.000 0.298 144 G C -0.146 174.715 174.900 -0.065 0.000 1.037 144 G CA 0.359 45.402 45.100 -0.096 0.000 1.074 144 G HN 0.942 nan 8.290 nan 0.000 0.511 145 V N 2.578 122.486 119.914 -0.009 0.000 2.347 145 V HA 0.451 4.571 4.120 0.000 0.000 0.280 145 V C -0.946 175.210 176.094 0.103 0.000 1.021 145 V CA -1.474 60.864 62.300 0.063 0.000 0.847 145 V CB 1.746 33.667 31.823 0.163 0.000 0.990 145 V HN 0.382 nan 8.190 nan 0.000 0.444 146 P HA 0.263 nan 4.420 nan 0.000 0.270 146 P C -1.431 175.871 177.300 0.003 0.000 1.223 146 P CA 0.250 63.280 63.100 -0.117 0.000 0.785 146 P CB 0.693 32.343 31.700 -0.083 0.000 0.923 147 Y N -3.433 116.876 120.300 0.016 0.000 2.741 147 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 147 Y C -1.140 174.761 175.900 0.002 0.000 1.226 147 Y CA -1.296 56.814 58.100 0.018 0.000 1.072 147 Y CB 0.472 38.946 38.460 0.023 0.000 1.331 147 Y HN 0.274 nan 8.280 nan 0.000 0.453 148 E N 1.201 121.565 120.200 0.273 0.000 2.191 148 E HA 0.221 4.571 4.350 0.000 0.000 0.278 148 E C -1.519 175.188 176.600 0.178 0.000 0.972 148 E CA -0.973 55.518 56.400 0.150 0.000 0.804 148 E CB 1.633 31.378 29.700 0.075 0.000 1.110 148 E HN 0.513 nan 8.360 nan 0.000 0.394 149 D N 2.707 123.176 120.400 0.116 0.000 2.317 149 D HA 0.046 4.686 4.640 0.000 0.000 0.234 149 D C -0.010 176.210 176.300 -0.133 0.000 1.112 149 D CA -0.083 53.931 54.000 0.023 0.000 0.840 149 D CB 0.890 41.735 40.800 0.074 0.000 1.078 149 D HN 0.318 nan 8.370 nan 0.000 0.486 150 E N 2.249 122.233 120.200 -0.359 0.000 2.481 150 E HA 0.230 4.580 4.350 0.000 0.000 0.198 150 E C 1.108 177.455 176.600 -0.422 0.000 1.027 150 E CA 0.120 56.219 56.400 -0.501 0.000 0.900 150 E CB 1.095 30.161 29.700 -1.058 0.000 0.993 150 E HN 0.795 nan 8.360 nan 0.000 0.482 151 G N 1.771 110.397 108.800 -0.291 0.000 2.130 151 G HA2 -0.225 3.735 3.960 0.000 0.000 0.222 151 G HA3 -0.225 3.735 3.960 0.000 0.000 0.222 151 G C 0.422 175.260 174.900 -0.103 0.000 1.694 151 G CA 0.009 45.021 45.100 -0.148 0.000 1.432 151 G HN 0.170 nan 8.290 nan 0.000 0.476 152 D N 0.880 121.263 120.400 -0.028 0.000 2.355 152 D HA 0.248 4.888 4.640 0.000 0.000 0.218 152 D C 0.686 177.059 176.300 0.122 0.000 1.004 152 D CA 1.612 55.650 54.000 0.063 0.000 0.880 152 D CB 0.230 41.102 40.800 0.120 0.000 0.911 152 D HN 0.583 nan 8.370 nan 0.000 0.528 153 Y N -1.198 119.086 120.300 -0.027 0.000 2.615 153 Y HA 0.535 5.085 4.550 0.000 0.000 0.341 153 Y C -0.749 175.119 175.900 -0.053 0.000 1.089 153 Y CA -1.677 56.395 58.100 -0.046 0.000 1.049 153 Y CB 0.944 39.385 38.460 -0.031 0.000 1.296 153 Y HN -0.247 nan 8.280 nan 0.000 0.470 154 V N -0.620 119.286 119.914 -0.013 0.000 3.001 154 V HA 0.924 5.044 4.120 0.000 0.000 0.314 154 V C -1.356 174.789 176.094 0.085 0.000 1.099 154 V CA -1.204 61.034 62.300 -0.104 0.000 0.989 154 V CB 1.452 33.033 31.823 -0.403 0.000 1.040 154 V HN 0.808 nan 8.190 nan 0.000 0.434 155 V N 2.936 122.923 119.914 0.122 0.000 2.483 155 V HA 0.485 4.605 4.120 0.000 0.000 0.297 155 V C -0.034 176.153 176.094 0.155 0.000 1.027 155 V CA -0.558 61.837 62.300 0.157 0.000 0.855 155 V CB 1.623 33.556 31.823 0.183 0.000 0.995 155 V HN 0.821 nan 8.190 nan 0.000 0.424 156 V N 4.594 124.579 119.914 0.118 0.000 2.546 156 V HA 0.213 4.333 4.120 0.000 0.000 0.284 156 V C 1.582 177.739 176.094 0.106 0.000 1.050 156 V CA -0.233 62.146 62.300 0.132 0.000 0.981 156 V CB 1.311 33.194 31.823 0.099 0.000 0.990 156 V HN 0.956 nan 8.190 nan 0.000 0.474 157 K N 2.277 122.747 120.400 0.118 0.000 2.052 157 K HA -0.201 4.119 4.320 0.000 0.000 0.215 157 K C 0.621 177.304 176.600 0.138 0.000 1.053 157 K CA 1.708 58.063 56.287 0.114 0.000 0.934 157 K CB 0.013 32.581 32.500 0.114 0.000 0.717 157 K HN 0.779 nan 8.250 nan 0.000 0.450 158 H N -2.469 116.640 119.070 0.065 0.000 2.865 158 H HA 0.291 4.847 4.556 0.000 0.000 0.362 158 H C -0.100 175.257 175.328 0.049 0.000 1.114 158 H CA 0.209 56.299 56.048 0.071 0.000 1.208 158 H CB 2.235 32.050 29.762 0.089 0.000 1.727 158 H HN 0.150 nan 8.280 nan 0.000 0.534 159 A N 3.737 126.659 122.820 0.171 0.000 2.032 159 A HA -0.138 4.182 4.320 0.000 0.000 0.221 159 A C 2.180 179.876 177.584 0.187 0.000 1.165 159 A CA 1.869 53.927 52.037 0.036 0.000 0.645 159 A CB -0.657 18.265 19.000 -0.129 0.000 0.807 159 A HN 0.719 nan 8.150 nan 0.000 0.453 160 A N -0.846 122.281 122.820 0.512 0.000 2.015 160 A HA 0.044 4.364 4.320 0.000 0.000 0.219 160 A C 2.021 179.696 177.584 0.152 0.000 1.163 160 A CA 1.518 53.745 52.037 0.317 0.000 0.646 160 A CB -0.426 18.671 19.000 0.161 0.000 0.806 160 A HN 0.593 nan 8.150 nan 0.000 0.448 161 L N -1.553 119.762 121.223 0.153 0.000 2.093 161 L HA -0.014 4.326 4.340 0.000 0.000 0.208 161 L C 2.102 179.015 176.870 0.071 0.000 1.085 161 L CA 1.967 56.866 54.840 0.098 0.000 0.755 161 L CB -0.733 41.396 42.059 0.117 0.000 0.904 161 L HN 0.469 nan 8.230 nan 0.000 0.435 162 F N -0.127 119.788 119.950 -0.058 0.000 2.039 162 F HA -0.197 4.330 4.527 0.000 0.000 0.294 162 F C 2.313 178.025 175.800 -0.146 0.000 1.130 162 F CA 2.269 60.210 58.000 -0.097 0.000 1.189 162 F CB -0.892 38.025 39.000 -0.138 0.000 0.983 162 F HN 0.020 nan 8.300 nan 0.000 0.471 163 T N 0.342 114.786 114.554 -0.183 0.000 2.699 163 T HA -0.245 4.105 4.350 0.000 0.000 0.268 163 T C 2.225 176.692 174.700 -0.389 0.000 1.036 163 T CA 2.107 63.936 62.100 -0.451 0.000 1.147 163 T CB -0.778 67.612 68.868 -0.798 0.000 0.862 163 T HN 0.527 nan 8.240 nan 0.000 0.446 164 S N 1.071 116.655 115.700 -0.193 0.000 2.355 164 S HA -0.130 4.340 4.470 0.000 0.000 0.222 164 S C 2.224 176.770 174.600 -0.090 0.000 1.031 164 S CA 1.540 59.728 58.200 -0.020 0.000 0.993 164 S CB -1.173 62.098 63.200 0.118 0.000 0.859 164 S HN 0.428 nan 8.310 nan 0.000 0.453 165 T N 2.540 117.013 114.554 -0.135 0.000 2.635 165 T HA -0.076 4.274 4.350 0.000 0.000 0.267 165 T C 1.923 176.494 174.700 -0.217 0.000 1.040 165 T CA 1.709 63.717 62.100 -0.153 0.000 1.156 165 T CB -0.736 68.036 68.868 -0.159 0.000 0.863 165 T HN 0.269 nan 8.240 nan 0.000 0.430 166 V N 1.252 120.935 119.914 -0.384 0.000 2.343 166 V HA -0.109 4.011 4.120 0.000 0.000 0.247 166 V C 2.417 178.403 176.094 -0.180 0.000 1.051 166 V CA 1.205 63.276 62.300 -0.381 0.000 1.036 166 V CB -0.649 30.783 31.823 -0.653 0.000 0.654 166 V HN 0.290 nan 8.190 nan 0.000 0.451 167 L N 0.106 121.226 121.223 -0.170 0.000 2.017 167 L HA -0.148 4.192 4.340 0.000 0.000 0.208 167 L C 2.714 179.568 176.870 -0.026 0.000 1.073 167 L CA 2.368 57.168 54.840 -0.068 0.000 0.745 167 L CB -1.022 41.015 42.059 -0.037 0.000 0.894 167 L HN 0.371 nan 8.230 nan 0.000 0.432 168 S N -0.915 114.766 115.700 -0.032 0.000 2.365 168 S HA -0.266 4.204 4.470 0.000 0.000 0.225 168 S C 2.097 176.695 174.600 -0.002 0.000 1.039 168 S CA 1.812 60.005 58.200 -0.012 0.000 1.033 168 S CB -0.176 63.014 63.200 -0.017 0.000 0.887 168 S HN 0.492 nan 8.310 nan 0.000 0.447 169 K N 0.077 120.476 120.400 -0.001 0.000 2.097 169 K HA 0.002 4.322 4.320 0.000 0.000 0.205 169 K C 2.021 178.670 176.600 0.081 0.000 1.050 169 K CA 1.315 57.633 56.287 0.053 0.000 0.938 169 K CB -0.241 32.316 32.500 0.096 0.000 0.718 169 K HN 0.256 nan 8.250 nan 0.000 0.442 170 V N 1.653 121.618 119.914 0.084 0.000 2.427 170 V HA -0.195 3.925 4.120 0.000 0.000 0.248 170 V C 2.074 178.178 176.094 0.015 0.000 1.051 170 V CA 1.445 63.785 62.300 0.067 0.000 1.048 170 V CB -0.337 31.528 31.823 0.071 0.000 0.666 170 V HN 0.279 nan 8.190 nan 0.000 0.456 171 L N -0.560 120.668 121.223 0.008 0.000 2.201 171 L HA -0.176 4.164 4.340 0.000 0.000 0.212 171 L C 2.571 179.435 176.870 -0.010 0.000 1.105 171 L CA 1.275 56.110 54.840 -0.008 0.000 0.775 171 L CB -0.507 41.550 42.059 -0.004 0.000 0.913 171 L HN 0.381 nan 8.230 nan 0.000 0.440 172 Q N -0.398 119.400 119.800 -0.002 0.000 2.224 172 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 172 Q C 0.414 176.406 176.000 -0.013 0.000 0.970 172 Q CA 0.351 56.151 55.803 -0.004 0.000 0.865 172 Q CB 0.113 28.852 28.738 0.002 0.000 0.922 172 Q HN 0.260 nan 8.270 nan 0.000 0.445 173 R N 1.837 122.325 120.500 -0.020 0.000 2.538 173 R HA -0.024 4.316 4.340 0.000 0.000 0.282 173 R C -1.501 174.783 176.300 -0.027 0.000 1.009 173 R CA -1.029 55.051 56.100 -0.034 0.000 1.063 173 R CB -0.188 30.081 30.300 -0.052 0.000 0.945 173 R HN 0.153 nan 8.270 nan 0.000 0.414 174 P HA -0.117 nan 4.420 nan 0.000 0.222 174 P C 0.251 177.543 177.300 -0.014 0.000 1.147 174 P CA 1.123 64.212 63.100 -0.018 0.000 0.790 174 P CB 0.326 32.014 31.700 -0.019 0.000 0.780 175 N N -0.584 118.103 118.700 -0.022 0.000 2.203 175 N HA 0.056 4.796 4.740 0.000 0.000 0.207 175 N C -0.148 175.369 175.510 0.011 0.000 1.130 175 N CA -0.158 52.884 53.050 -0.014 0.000 0.861 175 N CB -0.053 38.412 38.487 -0.037 0.000 1.005 175 N HN -0.035 nan 8.380 nan 0.000 0.507 176 V N 1.043 120.955 119.914 -0.003 0.000 2.394 176 V HA 0.349 4.469 4.120 0.000 0.000 0.282 176 V C -0.175 175.888 176.094 -0.051 0.000 1.031 176 V CA -0.732 61.562 62.300 -0.010 0.000 0.881 176 V CB 1.380 33.187 31.823 -0.027 0.000 0.982 176 V HN 0.105 nan 8.190 nan 0.000 0.451 177 K N 4.633 124.964 120.400 -0.114 0.000 2.345 177 K HA 0.652 4.972 4.320 0.000 0.000 0.255 177 K C -1.459 174.885 176.600 -0.426 0.000 0.934 177 K CA -0.599 55.466 56.287 -0.370 0.000 0.801 177 K CB 1.603 33.626 32.500 -0.795 0.000 1.137 177 K HN 0.497 nan 8.250 nan 0.000 0.424 178 L N 5.431 126.414 121.223 -0.400 0.000 2.276 178 L HA 0.557 4.897 4.340 0.000 0.000 0.286 178 L C -1.682 175.009 176.870 -0.298 0.000 1.024 178 L CA -0.113 54.575 54.840 -0.254 0.000 0.826 178 L CB 0.269 42.269 42.059 -0.098 0.000 1.211 178 L HN 0.569 nan 8.230 nan 0.000 0.422 179 F N 5.394 125.327 119.950 -0.028 0.000 2.329 179 F HA 0.392 4.919 4.527 0.000 0.000 0.362 179 F C 0.511 176.353 175.800 0.071 0.000 1.113 179 F CA -0.814 57.204 58.000 0.029 0.000 1.212 179 F CB -0.164 38.809 39.000 -0.044 0.000 1.509 179 F HN 0.604 nan 8.300 nan 0.000 0.546 180 N N 1.121 119.964 118.700 0.239 0.000 2.483 180 N HA 0.462 5.202 4.740 0.000 0.000 0.269 180 N C 0.758 176.407 175.510 0.230 0.000 1.209 180 N CA 0.198 53.359 53.050 0.185 0.000 0.969 180 N CB 1.273 39.837 38.487 0.128 0.000 1.173 180 N HN 0.579 nan 8.380 nan 0.000 0.475 181 A N -1.409 121.521 122.820 0.182 0.000 3.021 181 A HA -0.160 4.160 4.320 0.000 0.000 0.257 181 A C -0.088 177.668 177.584 0.286 0.000 1.277 181 A CA 1.204 53.362 52.037 0.201 0.000 1.012 181 A CB -2.495 16.614 19.000 0.181 0.000 1.147 181 A HN 0.798 nan 8.150 nan 0.000 0.861 182 T N 1.505 116.185 114.554 0.211 0.000 2.786 182 T HA 0.576 4.926 4.350 0.000 0.000 0.283 182 T C -0.049 174.663 174.700 0.020 0.000 0.992 182 T CA 0.342 62.508 62.100 0.110 0.000 0.954 182 T CB 1.529 70.419 68.868 0.036 0.000 0.934 182 T HN 0.389 nan 8.240 nan 0.000 0.440 183 T N 2.529 117.070 114.554 -0.021 0.000 2.867 183 T HA 0.436 4.786 4.350 0.000 0.000 0.282 183 T C 0.190 174.786 174.700 -0.174 0.000 1.000 183 T CA -0.526 61.527 62.100 -0.078 0.000 1.042 183 T CB 1.270 70.113 68.868 -0.041 0.000 0.973 183 T HN 0.310 nan 8.240 nan 0.000 0.465 184 V N 3.786 123.516 119.914 -0.306 0.000 2.389 184 V HA 0.149 4.269 4.120 0.000 0.000 0.264 184 V C 1.080 176.777 176.094 -0.662 0.000 1.049 184 V CA 0.101 62.122 62.300 -0.466 0.000 0.932 184 V CB 0.735 32.204 31.823 -0.590 0.000 1.011 184 V HN 0.931 nan 8.190 nan 0.000 0.475 185 E N 2.540 122.565 120.200 -0.293 0.000 2.276 185 E HA 0.093 4.443 4.350 0.000 0.000 0.193 185 E C 0.212 176.967 176.600 0.259 0.000 0.983 185 E CA 0.295 56.676 56.400 -0.031 0.000 0.861 185 E CB 0.560 30.294 29.700 0.056 0.000 0.817 185 E HN 0.717 nan 8.360 nan 0.000 0.485 186 D N -1.013 119.514 120.400 0.212 0.000 2.838 186 D HA 0.367 5.007 4.640 0.000 0.000 0.334 186 D C -1.536 174.933 176.300 0.282 0.000 1.315 186 D CA -0.541 53.691 54.000 0.388 0.000 0.917 186 D CB 1.374 42.273 40.800 0.165 0.000 1.435 186 D HN -0.145 nan 8.370 nan 0.000 0.517 187 L N 1.314 122.662 121.223 0.208 0.000 2.362 187 L HA 0.532 4.872 4.340 0.000 0.000 0.271 187 L C -0.059 176.855 176.870 0.073 0.000 1.002 187 L CA -0.881 54.044 54.840 0.141 0.000 0.818 187 L CB 2.263 44.408 42.059 0.145 0.000 1.298 187 L HN 0.324 nan 8.230 nan 0.000 0.420 188 I N 2.221 122.821 120.570 0.050 0.000 2.396 188 I HA 0.165 4.335 4.170 0.000 0.000 0.289 188 I C 0.556 176.691 176.117 0.031 0.000 1.056 188 I CA 0.108 61.427 61.300 0.030 0.000 1.365 188 I CB 1.411 39.422 38.000 0.018 0.000 1.407 188 I HN 0.690 nan 8.210 nan 0.000 0.509 189 T N 4.753 119.323 114.554 0.026 0.000 2.938 189 T HA 0.706 5.056 4.350 0.000 0.000 0.285 189 T C -0.148 174.564 174.700 0.019 0.000 1.028 189 T CA -1.013 61.101 62.100 0.024 0.000 1.005 189 T CB 2.314 71.195 68.868 0.022 0.000 1.157 189 T HN 0.397 nan 8.240 nan 0.000 0.550 190 R N 0.074 120.586 120.500 0.021 0.000 2.680 190 R HA 0.400 4.740 4.340 0.000 0.000 0.269 190 R C -1.166 175.154 176.300 0.033 0.000 1.026 190 R CA -0.855 55.258 56.100 0.021 0.000 0.889 190 R CB 2.055 32.364 30.300 0.015 0.000 1.241 190 R HN 0.714 nan 8.270 nan 0.000 0.463 191 K N 1.301 121.724 120.400 0.039 0.000 2.322 191 K HA 0.192 4.512 4.320 0.000 0.000 0.283 191 K C 0.205 176.882 176.600 0.128 0.000 1.042 191 K CA 0.046 56.371 56.287 0.063 0.000 0.958 191 K CB 0.385 32.911 32.500 0.043 0.000 0.984 191 K HN 0.592 nan 8.250 nan 0.000 0.473 211 V N -0.481 119.473 119.914 0.066 0.000 3.113 211 V HA 0.793 4.913 4.120 0.000 0.000 0.316 211 V C -1.026 175.095 176.094 0.044 0.000 1.125 211 V CA -0.960 61.373 62.300 0.056 0.000 1.026 211 V CB 1.858 33.701 31.823 0.033 0.000 1.080 211 V HN 0.908 nan 8.190 nan 0.000 0.444 212 R N 1.546 122.066 120.500 0.032 0.000 2.686 212 R HA 0.644 4.984 4.340 0.000 0.000 0.286 212 R C -1.488 174.824 176.300 0.021 0.000 0.969 212 R CA -0.873 55.237 56.100 0.017 0.000 0.898 212 R CB 1.830 32.130 30.300 -0.000 0.000 1.183 212 R HN 0.767 nan 8.270 nan 0.000 0.456 213 I N 3.978 124.563 120.570 0.024 0.000 2.352 213 I HA 0.229 4.399 4.170 0.000 0.000 0.290 213 I C 0.750 176.884 176.117 0.030 0.000 1.036 213 I CA -0.043 61.277 61.300 0.034 0.000 1.336 213 I CB 0.939 38.966 38.000 0.045 0.000 1.407 213 I HN 0.856 nan 8.210 nan 0.000 0.497 214 A N 4.591 127.427 122.820 0.028 0.000 2.503 214 A HA 0.701 5.021 4.320 0.000 0.000 0.263 214 A C 0.780 178.380 177.584 0.027 0.000 1.258 214 A CA 0.335 52.386 52.037 0.023 0.000 0.936 214 A CB 0.140 19.148 19.000 0.013 0.000 1.070 214 A HN 0.931 nan 8.150 nan 0.000 0.522 215 G N -1.405 107.415 108.800 0.033 0.000 2.343 215 G HA2 0.488 4.448 3.960 0.000 0.000 0.289 215 G HA3 0.488 4.448 3.960 0.000 0.000 0.289 215 G C -1.093 173.823 174.900 0.026 0.000 1.295 215 G CA 0.093 45.210 45.100 0.028 0.000 0.869 215 G HN 1.339 nan 8.290 nan 0.000 0.522 216 V N -2.473 117.443 119.914 0.003 0.000 2.914 216 V HA 0.887 5.007 4.120 0.000 0.000 0.314 216 V C -0.126 175.941 176.094 -0.045 0.000 1.084 216 V CA -1.162 61.130 62.300 -0.014 0.000 0.963 216 V CB 1.676 33.472 31.823 -0.045 0.000 1.025 216 V HN 1.041 nan 8.190 nan 0.000 0.432 217 V N 3.420 123.309 119.914 -0.042 0.000 2.383 217 V HA 0.591 4.711 4.120 0.000 0.000 0.275 217 V C 0.742 176.770 176.094 -0.111 0.000 1.036 217 V CA 0.482 62.748 62.300 -0.056 0.000 0.889 217 V CB 1.142 32.959 31.823 -0.009 0.000 0.985 217 V HN 1.244 nan 8.190 nan 0.000 0.459 218 T N 2.061 116.527 114.554 -0.147 0.000 2.949 218 T HA 0.721 5.071 4.350 0.000 0.000 0.287 218 T C -0.509 174.068 174.700 -0.205 0.000 1.034 218 T CA -0.780 61.199 62.100 -0.201 0.000 1.018 218 T CB 2.397 71.092 68.868 -0.288 0.000 1.135 218 T HN 0.533 nan 8.240 nan 0.000 0.532 219 N N -1.064 117.499 118.700 -0.228 0.000 3.322 219 N HA 0.167 4.907 4.740 0.000 0.000 0.233 219 N C -1.992 173.420 175.510 -0.165 0.000 1.399 219 N CA -0.795 52.120 53.050 -0.224 0.000 0.894 219 N CB 1.079 39.546 38.487 -0.034 0.000 1.440 219 N HN 0.848 nan 8.380 nan 0.000 0.503 220 W N 1.421 122.716 121.300 -0.009 0.000 2.308 220 W HA 0.130 4.790 4.660 0.000 0.000 0.324 220 W C 1.779 178.285 176.519 -0.022 0.000 1.387 220 W CA -0.329 57.010 57.345 -0.010 0.000 1.250 220 W CB 0.368 29.826 29.460 -0.004 0.000 1.257 220 W HN 0.464 nan 8.180 nan 0.000 0.554 221 T N 2.805 117.502 114.554 0.238 0.000 2.653 221 T HA -0.284 4.066 4.350 0.000 0.000 0.268 221 T C 1.789 176.535 174.700 0.077 0.000 1.035 221 T CA 1.439 63.606 62.100 0.112 0.000 1.154 221 T CB -0.281 68.644 68.868 0.095 0.000 0.862 221 T HN 0.396 nan 8.240 nan 0.000 0.441 222 L N 0.554 121.845 121.223 0.113 0.000 2.265 222 L HA -0.064 4.276 4.340 0.000 0.000 0.215 222 L C 2.422 179.360 176.870 0.113 0.000 1.117 222 L CA 0.590 55.495 54.840 0.108 0.000 0.782 222 L CB -0.411 41.702 42.059 0.090 0.000 0.914 222 L HN 0.197 nan 8.230 nan 0.000 0.441 223 V N -1.688 118.275 119.914 0.083 0.000 2.446 223 V HA -0.147 3.973 4.120 0.000 0.000 0.244 223 V C 2.412 178.291 176.094 -0.358 0.000 1.039 223 V CA 1.483 63.762 62.300 -0.036 0.000 1.045 223 V CB 0.156 32.029 31.823 0.083 0.000 0.681 223 V HN 0.338 nan 8.190 nan 0.000 0.459 224 S N 0.234 115.817 115.700 -0.195 0.000 2.400 224 S HA -0.180 4.290 4.470 0.000 0.000 0.232 224 S C 1.786 176.260 174.600 -0.210 0.000 1.025 224 S CA 1.710 59.811 58.200 -0.164 0.000 0.993 224 S CB -0.342 62.866 63.200 0.012 0.000 0.808 224 S HN 0.498 nan 8.310 nan 0.000 0.478 225 M N 0.517 119.970 119.600 -0.245 0.000 2.618 225 M HA 0.060 4.540 4.480 0.000 0.000 0.240 225 M C -0.021 175.861 176.300 -0.696 0.000 1.123 225 M CA 0.793 55.854 55.300 -0.399 0.000 1.060 225 M CB 0.093 32.427 32.600 -0.443 0.000 1.535 225 M HN 0.219 nan 8.290 nan 0.000 0.507 226 H N -1.362 117.622 119.070 -0.144 0.000 2.779 226 H HA 0.216 4.772 4.556 0.000 0.000 0.230 226 H C 0.045 175.319 175.328 -0.089 0.000 1.365 226 H CA -0.228 55.769 56.048 -0.084 0.000 1.086 226 H CB -0.026 29.701 29.762 -0.059 0.000 2.038 226 H HN 0.193 nan 8.280 nan 0.000 0.558 227 H N 0.873 119.995 119.070 0.088 0.000 2.612 227 H HA 0.030 4.586 4.556 0.000 0.000 0.285 227 H C 0.178 175.547 175.328 0.069 0.000 1.066 227 H CA 0.426 56.519 56.048 0.074 0.000 1.180 227 H CB 0.349 30.141 29.762 0.049 0.000 1.312 227 H HN 0.582 nan 8.280 nan 0.000 0.606 228 D N -1.104 119.398 120.400 0.169 0.000 2.335 228 D HA -0.024 4.616 4.640 0.000 0.000 0.284 228 D C 0.189 176.551 176.300 0.104 0.000 1.096 228 D CA -0.004 54.069 54.000 0.123 0.000 0.844 228 D CB -0.021 40.841 40.800 0.104 0.000 1.454 228 D HN 0.196 nan 8.370 nan 0.000 0.526 229 D N 1.119 121.594 120.400 0.125 0.000 2.413 229 D HA 0.144 4.784 4.640 0.000 0.000 0.237 229 D C 0.468 176.792 176.300 0.040 0.000 1.171 229 D CA 0.623 54.667 54.000 0.073 0.000 0.839 229 D CB 0.389 41.224 40.800 0.057 0.000 0.950 229 D HN -0.018 nan 8.370 nan 0.000 0.499 230 Q N -1.302 118.536 119.800 0.064 0.000 2.975 230 Q HA 0.254 4.594 4.340 0.000 0.000 0.324 230 Q C -0.619 175.424 176.000 0.071 0.000 0.830 230 Q CA -0.535 55.301 55.803 0.054 0.000 0.818 230 Q CB 0.572 29.343 28.738 0.054 0.000 1.440 230 Q HN 0.003 nan 8.270 nan 0.000 0.475 234 D N 4.871 125.322 120.400 0.085 0.000 2.449 234 D HA 0.264 4.905 4.640 0.000 0.000 0.236 234 D C -1.847 174.476 176.300 0.038 0.000 1.149 234 D CA -0.171 53.855 54.000 0.045 0.000 0.878 234 D CB 0.692 41.506 40.800 0.023 0.000 1.198 234 D HN 0.259 nan 8.370 nan 0.000 0.446 235 P HA 0.177 nan 4.420 nan 0.000 0.282 235 P C -0.143 177.117 177.300 -0.068 0.000 1.287 235 P CA -0.559 62.524 63.100 -0.030 0.000 0.792 235 P CB 1.243 32.928 31.700 -0.025 0.000 1.163 236 N N -1.600 117.026 118.700 -0.124 0.000 2.989 236 N HA 0.516 5.256 4.740 0.000 0.000 0.338 236 N C -0.955 174.480 175.510 -0.126 0.000 1.369 236 N CA -0.190 52.779 53.050 -0.135 0.000 0.794 236 N CB 1.489 39.848 38.487 -0.214 0.000 1.359 236 N HN 0.611 nan 8.380 nan 0.000 0.609 237 T N -2.030 112.447 114.554 -0.127 0.000 2.821 237 T HA 0.693 5.043 4.350 0.000 0.000 0.306 237 T C -0.890 173.746 174.700 -0.106 0.000 1.313 237 T CA -0.672 61.367 62.100 -0.101 0.000 1.012 237 T CB 0.844 69.678 68.868 -0.057 0.000 1.298 237 T HN 0.315 nan 8.240 nan 0.000 0.502 238 I N 1.708 122.232 120.570 -0.077 0.000 2.586 238 I HA 0.333 4.503 4.170 0.000 0.000 0.288 238 I C -1.089 175.021 176.117 -0.012 0.000 1.147 238 I CA -0.927 60.344 61.300 -0.049 0.000 1.047 238 I CB 2.112 40.078 38.000 -0.057 0.000 1.244 238 I HN 0.644 nan 8.210 nan 0.000 0.429 239 N N 4.703 123.404 118.700 0.002 0.000 2.499 239 N HA 0.736 5.476 4.740 0.000 0.000 0.281 239 N C -0.663 174.867 175.510 0.034 0.000 1.098 239 N CA -0.220 52.839 53.050 0.014 0.000 0.979 239 N CB 1.623 40.115 38.487 0.009 0.000 1.121 239 N HN 0.707 nan 8.380 nan 0.000 0.466 240 A N 2.501 125.345 122.820 0.041 0.000 2.540 240 A HA 0.470 4.790 4.320 0.000 0.000 0.297 240 A C -2.185 175.439 177.584 0.067 0.000 1.056 240 A CA -1.071 51.007 52.037 0.069 0.000 0.700 240 A CB 1.534 20.582 19.000 0.080 0.000 1.280 240 A HN 0.495 nan 8.150 nan 0.000 0.398 241 P HA -0.003 nan 4.420 nan 0.000 0.220 241 P C 0.511 177.859 177.300 0.080 0.000 1.152 241 P CA 1.230 64.356 63.100 0.044 0.000 0.812 241 P CB 0.320 32.005 31.700 -0.025 0.000 0.792 242 V N 0.049 120.054 119.914 0.151 0.000 2.577 242 V HA 0.529 4.649 4.120 0.000 0.000 0.303 242 V C -1.380 174.777 176.094 0.106 0.000 1.042 242 V CA -1.143 61.241 62.300 0.140 0.000 0.872 242 V CB 1.729 33.683 31.823 0.219 0.000 0.998 242 V HN -0.299 nan 8.190 nan 0.000 0.423 243 I N 7.415 128.034 120.570 0.081 0.000 2.436 243 I HA 0.523 4.694 4.170 0.000 0.000 0.289 243 I C -0.144 176.012 176.117 0.066 0.000 1.010 243 I CA -0.189 61.154 61.300 0.071 0.000 1.098 243 I CB 1.847 39.888 38.000 0.068 0.000 1.266 243 I HN 0.501 nan 8.210 nan 0.000 0.434 244 I N 4.583 125.189 120.570 0.060 0.000 2.339 244 I HA 0.314 4.484 4.170 0.000 0.000 0.290 244 I C -0.003 176.149 176.117 0.059 0.000 0.994 244 I CA -0.313 61.020 61.300 0.056 0.000 1.191 244 I CB 1.469 39.498 38.000 0.049 0.000 1.343 244 I HN 0.467 nan 8.210 nan 0.000 0.458 245 S N 4.361 120.099 115.700 0.065 0.000 2.474 245 S HA 0.502 4.972 4.470 0.000 0.000 0.321 245 S C -0.028 174.610 174.600 0.064 0.000 1.080 245 S CA -0.442 57.803 58.200 0.076 0.000 1.106 245 S CB 0.510 63.774 63.200 0.107 0.000 0.984 245 S HN 0.702 nan 8.310 nan 0.000 0.464 246 T N 0.935 115.523 114.554 0.057 0.000 3.542 246 T HA 0.251 4.601 4.350 0.000 0.000 0.276 246 T C 0.336 175.061 174.700 0.042 0.000 1.412 246 T CA -0.517 61.609 62.100 0.044 0.000 1.664 246 T CB -0.188 68.703 68.868 0.039 0.000 0.863 246 T HN 0.533 nan 8.240 nan 0.000 0.661 247 T N -0.919 113.667 114.554 0.053 0.000 3.264 247 T HA 0.583 4.933 4.350 0.000 0.000 0.257 247 T C 1.268 175.976 174.700 0.013 0.000 0.976 247 T CA 0.023 62.152 62.100 0.048 0.000 0.908 247 T CB -0.592 68.333 68.868 0.095 0.000 1.082 247 T HN 1.427 nan 8.240 nan 0.000 0.567 248 G N 2.525 111.314 108.800 -0.017 0.000 2.907 248 G HA2 -0.158 3.802 3.960 0.000 0.000 0.242 248 G HA3 -0.158 3.802 3.960 0.000 0.000 0.242 248 G C -0.306 174.555 174.900 -0.065 0.000 1.448 248 G CA -0.174 44.866 45.100 -0.100 0.000 0.911 248 G HN 1.240 nan 8.290 nan 0.000 0.553 249 H N -0.203 118.876 119.070 0.014 0.000 2.603 249 H HA 0.634 5.190 4.556 0.000 0.000 0.370 249 H C 0.656 175.995 175.328 0.019 0.000 1.225 249 H CA -0.359 55.694 56.048 0.010 0.000 1.410 249 H CB 0.393 30.151 29.762 -0.007 0.000 1.495 249 H HN 0.596 nan 8.280 nan 0.000 0.602 250 D N -0.198 120.353 120.400 0.252 0.000 2.667 250 D HA 0.277 4.917 4.640 0.000 0.000 0.226 250 D C 0.610 177.029 176.300 0.197 0.000 1.137 250 D CA 2.272 56.370 54.000 0.164 0.000 0.855 250 D CB 0.232 41.084 40.800 0.087 0.000 1.194 250 D HN 0.968 nan 8.370 nan 0.000 0.492 251 G N 2.307 111.176 108.800 0.116 0.000 2.317 251 G HA2 0.164 4.124 3.960 0.000 0.000 0.293 251 G HA3 0.164 4.124 3.960 0.000 0.000 0.293 251 G C -2.271 172.672 174.900 0.072 0.000 1.287 251 G CA -0.422 44.735 45.100 0.096 0.000 0.850 251 G HN 0.293 nan 8.290 nan 0.000 0.515 252 P HA 0.064 nan 4.420 nan 0.000 0.215 252 P C 1.875 179.215 177.300 0.067 0.000 1.153 252 P CA 3.332 66.464 63.100 0.053 0.000 0.853 252 P CB -0.009 31.715 31.700 0.039 0.000 0.788 253 F N -0.349 119.639 119.950 0.064 0.000 2.343 253 F HA 0.445 4.972 4.527 0.000 0.000 0.286 253 F C 1.735 177.593 175.800 0.097 0.000 1.057 253 F CA 0.088 58.132 58.000 0.073 0.000 1.365 253 F CB -1.291 37.738 39.000 0.048 0.000 1.114 253 F HN -0.031 nan 8.300 nan 0.000 0.545 254 G N -1.622 107.219 108.800 0.069 0.000 2.716 254 G HA2 0.476 4.436 3.960 0.000 0.000 0.251 254 G HA3 0.476 4.436 3.960 0.000 0.000 0.251 254 G C 1.098 176.062 174.900 0.107 0.000 1.224 254 G CA 0.333 45.473 45.100 0.067 0.000 0.891 254 G HN 2.105 nan 8.290 nan 0.000 0.561 255 A N -1.018 121.861 122.820 0.097 0.000 2.596 255 A HA -0.235 4.085 4.320 0.000 0.000 0.300 255 A C 1.077 178.719 177.584 0.097 0.000 1.495 255 A CA 1.490 53.582 52.037 0.093 0.000 0.769 255 A CB -1.837 17.207 19.000 0.074 0.000 1.047 255 A HN 1.588 nan 8.150 nan 0.000 0.436 256 F N 0.807 120.770 119.950 0.020 0.000 2.084 256 F HA -0.102 4.425 4.527 0.000 0.000 0.296 256 F C 2.246 178.056 175.800 0.018 0.000 1.111 256 F CA 2.533 60.545 58.000 0.019 0.000 1.224 256 F CB -0.481 38.530 39.000 0.019 0.000 0.991 256 F HN 0.331 nan 8.300 nan 0.000 0.471 257 S N 0.444 116.251 115.700 0.179 0.000 2.354 257 S HA -0.209 4.261 4.470 0.000 0.000 0.219 257 S C 2.161 176.700 174.600 -0.101 0.000 1.035 257 S CA 1.775 60.006 58.200 0.052 0.000 1.037 257 S CB -0.904 62.394 63.200 0.163 0.000 0.956 257 S HN 0.272 nan 8.310 nan 0.000 0.428 258 V N 2.006 121.897 119.914 -0.038 0.000 2.380 258 V HA -0.248 3.872 4.120 0.000 0.000 0.251 258 V C 2.224 178.262 176.094 -0.094 0.000 1.063 258 V CA 1.818 64.090 62.300 -0.046 0.000 1.055 258 V CB -0.686 31.131 31.823 -0.011 0.000 0.657 258 V HN 0.404 nan 8.190 nan 0.000 0.455 259 K N -0.323 119.993 120.400 -0.139 0.000 2.097 259 K HA -0.162 4.158 4.320 0.000 0.000 0.205 259 K C 2.391 178.857 176.600 -0.225 0.000 1.050 259 K CA 1.113 57.305 56.287 -0.158 0.000 0.938 259 K CB -0.197 32.210 32.500 -0.155 0.000 0.718 259 K HN 0.165 nan 8.250 nan 0.000 0.442 260 R N 1.392 121.666 120.500 -0.376 0.000 2.092 260 R HA 0.000 4.340 4.340 0.000 0.000 0.231 260 R C 1.798 177.990 176.300 -0.180 0.000 1.119 260 R CA 1.220 57.099 56.100 -0.368 0.000 0.970 260 R CB -0.593 29.348 30.300 -0.597 0.000 0.864 260 R HN 0.151 nan 8.270 nan 0.000 0.440 261 L N -0.520 120.624 121.223 -0.133 0.000 2.131 261 L HA -0.155 4.185 4.340 0.000 0.000 0.210 261 L C 2.111 178.945 176.870 -0.060 0.000 1.092 261 L CA 0.928 55.726 54.840 -0.070 0.000 0.759 261 L CB -0.305 41.727 42.059 -0.044 0.000 0.903 261 L HN 0.044 nan 8.230 nan 0.000 0.435 262 V N -0.614 119.257 119.914 -0.071 0.000 2.283 262 V HA -0.220 3.900 4.120 0.000 0.000 0.243 262 V C 2.535 178.597 176.094 -0.054 0.000 1.039 262 V CA 1.881 64.149 62.300 -0.054 0.000 1.016 262 V CB -0.471 31.320 31.823 -0.053 0.000 0.650 262 V HN 0.611 nan 8.190 nan 0.000 0.449 263 S N -0.670 114.987 115.700 -0.072 0.000 2.507 263 S HA -0.080 4.390 4.470 0.000 0.000 0.235 263 S C 1.700 176.270 174.600 -0.050 0.000 0.988 263 S CA 1.202 59.365 58.200 -0.061 0.000 0.944 263 S CB -0.460 62.694 63.200 -0.077 0.000 0.762 263 S HN 0.528 nan 8.310 nan 0.000 0.526 264 M N 0.428 119.996 119.600 -0.052 0.000 2.495 264 M HA 0.234 4.714 4.480 0.000 0.000 0.237 264 M C -0.203 176.082 176.300 -0.025 0.000 1.131 264 M CA 0.141 55.420 55.300 -0.036 0.000 1.032 264 M CB 0.044 32.624 32.600 -0.034 0.000 1.513 264 M HN 0.028 nan 8.290 nan 0.000 0.488 265 K N 0.841 121.224 120.400 -0.027 0.000 3.167 265 K HA -0.153 4.168 4.320 0.000 0.000 0.272 265 K C 0.177 176.767 176.600 -0.017 0.000 1.137 265 K CA 0.501 56.776 56.287 -0.021 0.000 0.800 265 K CB -1.910 30.580 32.500 -0.017 0.000 1.253 265 K HN 0.442 nan 8.250 nan 0.000 0.497 266 Q N -1.204 118.585 119.800 -0.018 0.000 2.245 266 Q HA 0.286 4.626 4.340 0.000 0.000 0.236 266 Q C 0.504 176.497 176.000 -0.011 0.000 0.842 266 Q CA 0.336 56.132 55.803 -0.011 0.000 0.945 266 Q CB 0.765 29.498 28.738 -0.009 0.000 1.122 266 Q HN 0.248 nan 8.270 nan 0.000 0.506 267 M N 0.388 119.978 119.600 -0.017 0.000 2.530 267 M HA 0.255 4.735 4.480 0.000 0.000 0.307 267 M C 0.809 177.099 176.300 -0.016 0.000 1.161 267 M CA -0.308 54.983 55.300 -0.016 0.000 0.903 267 M CB 2.110 34.697 32.600 -0.021 0.000 1.711 267 M HN -0.158 nan 8.290 nan 0.000 0.451 268 E N 2.184 122.376 120.200 -0.013 0.000 2.031 268 E HA -0.089 4.261 4.350 0.000 0.000 0.193 268 E C 0.321 176.912 176.600 -0.015 0.000 0.994 268 E CA 1.286 57.678 56.400 -0.013 0.000 0.800 268 E CB 0.288 29.982 29.700 -0.010 0.000 0.752 268 E HN 0.716 nan 8.360 nan 0.000 0.447 269 R N -2.104 118.386 120.500 -0.016 0.000 3.012 269 R HA 0.257 4.597 4.340 0.000 0.000 0.287 269 R C -1.528 174.762 176.300 -0.017 0.000 0.990 269 R CA -0.777 55.312 56.100 -0.018 0.000 0.839 269 R CB -0.038 30.253 30.300 -0.016 0.000 1.317 269 R HN -0.093 nan 8.270 nan 0.000 0.518 270 L N 2.573 123.785 121.223 -0.018 0.000 2.281 270 L HA 0.297 4.637 4.340 0.000 0.000 0.285 270 L C 1.064 177.926 176.870 -0.014 0.000 1.074 270 L CA -0.113 54.717 54.840 -0.016 0.000 0.817 270 L CB 0.985 43.035 42.059 -0.016 0.000 1.168 270 L HN 0.644 nan 8.230 nan 0.000 0.434 271 N N 2.820 121.512 118.700 -0.013 0.000 2.205 271 N HA -0.055 4.685 4.740 0.000 0.000 0.186 271 N C 0.699 176.199 175.510 -0.017 0.000 1.015 271 N CA 0.973 54.015 53.050 -0.013 0.000 0.862 271 N CB 0.038 38.518 38.487 -0.012 0.000 0.986 271 N HN 0.803 nan 8.380 nan 0.000 0.429 272 G N 0.993 109.783 108.800 -0.016 0.000 2.777 272 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 272 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 272 G C -0.340 174.543 174.900 -0.030 0.000 1.177 272 G CA -0.230 44.856 45.100 -0.023 0.000 0.775 272 G HN 0.251 nan 8.290 nan 0.000 0.613 273 M N 2.565 122.140 119.600 -0.042 0.000 2.246 273 M HA 0.342 4.822 4.480 0.000 0.000 0.350 273 M C 1.023 177.281 176.300 -0.071 0.000 1.406 273 M CA -0.251 55.013 55.300 -0.060 0.000 1.089 273 M CB 0.254 32.791 32.600 -0.106 0.000 1.782 273 M HN 0.680 nan 8.290 nan 0.000 0.457 274 R N 3.405 123.870 120.500 -0.059 0.000 2.523 274 R HA 0.577 4.917 4.340 0.000 0.000 0.223 274 R C 0.540 176.802 176.300 -0.064 0.000 1.280 274 R CA -0.168 55.900 56.100 -0.055 0.000 1.047 274 R CB -0.729 29.547 30.300 -0.040 0.000 1.650 274 R HN 0.901 nan 8.270 nan 0.000 0.545 275 G N 0.098 108.867 108.800 -0.052 0.000 2.683 275 G HA2 0.220 4.180 3.960 0.000 0.000 0.260 275 G HA3 0.220 4.180 3.960 0.000 0.000 0.260 275 G C -0.574 174.294 174.900 -0.054 0.000 1.238 275 G CA -0.567 44.502 45.100 -0.052 0.000 0.934 275 G HN 0.362 nan 8.290 nan 0.000 0.534 276 L N 0.314 121.506 121.223 -0.052 0.000 2.265 276 L HA 0.444 4.784 4.340 0.000 0.000 0.288 276 L C -0.847 175.996 176.870 -0.045 0.000 1.058 276 L CA -0.426 54.383 54.840 -0.052 0.000 0.809 276 L CB 1.004 43.032 42.059 -0.053 0.000 1.179 276 L HN 0.448 nan 8.230 nan 0.000 0.429 277 D N 5.196 125.569 120.400 -0.046 0.000 2.584 277 D HA 0.125 4.765 4.640 0.000 0.000 0.238 277 D C 0.736 177.008 176.300 -0.046 0.000 1.302 277 D CA -0.324 53.651 54.000 -0.041 0.000 0.884 277 D CB 0.837 41.616 40.800 -0.035 0.000 1.456 277 D HN 0.578 nan 8.370 nan 0.000 0.528 278 M N 0.791 120.360 119.600 -0.053 0.000 2.113 278 M HA -0.280 4.200 4.480 0.000 0.000 0.255 278 M C 2.001 178.271 176.300 -0.050 0.000 1.073 278 M CA 2.021 57.285 55.300 -0.060 0.000 1.091 278 M CB -0.143 32.416 32.600 -0.068 0.000 1.309 278 M HN 0.412 nan 8.290 nan 0.000 0.407 279 Q N -0.162 119.613 119.800 -0.041 0.000 2.045 279 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 279 Q C 2.287 178.269 176.000 -0.030 0.000 0.991 279 Q CA 2.366 58.150 55.803 -0.032 0.000 0.851 279 Q CB -0.274 28.449 28.738 -0.025 0.000 0.911 279 Q HN 0.683 nan 8.270 nan 0.000 0.418 280 S N 0.093 115.775 115.700 -0.029 0.000 2.383 280 S HA -0.064 4.406 4.470 0.000 0.000 0.227 280 S C 2.108 176.690 174.600 -0.029 0.000 1.026 280 S CA 0.800 58.984 58.200 -0.026 0.000 0.981 280 S CB -0.271 62.915 63.200 -0.024 0.000 0.818 280 S HN 0.390 nan 8.310 nan 0.000 0.472 281 A N 2.456 125.254 122.820 -0.036 0.000 1.851 281 A HA -0.129 4.191 4.320 0.000 0.000 0.216 281 A C 2.240 179.799 177.584 -0.042 0.000 1.195 281 A CA 1.630 53.643 52.037 -0.040 0.000 0.622 281 A CB -0.947 18.023 19.000 -0.050 0.000 0.831 281 A HN 0.656 nan 8.150 nan 0.000 0.444 282 E N -0.274 119.897 120.200 -0.049 0.000 2.085 282 E HA -0.237 4.113 4.350 0.000 0.000 0.194 282 E C 1.627 178.204 176.600 -0.040 0.000 0.994 282 E CA 1.457 57.826 56.400 -0.052 0.000 0.801 282 E CB -0.376 29.290 29.700 -0.056 0.000 0.743 282 E HN 0.557 nan 8.360 nan 0.000 0.453 283 D N 0.452 120.833 120.400 -0.032 0.000 2.144 283 D HA -0.109 4.531 4.640 0.000 0.000 0.199 283 D C 1.851 178.139 176.300 -0.021 0.000 0.984 283 D CA 1.349 55.335 54.000 -0.024 0.000 0.834 283 D CB -0.239 40.549 40.800 -0.019 0.000 0.955 283 D HN 0.181 nan 8.370 nan 0.000 0.465 284 A N 0.670 123.477 122.820 -0.022 0.000 1.898 284 A HA -0.135 4.185 4.320 0.000 0.000 0.216 284 A C 2.128 179.703 177.584 -0.017 0.000 1.181 284 A CA 0.819 52.845 52.037 -0.017 0.000 0.620 284 A CB -0.460 18.529 19.000 -0.018 0.000 0.819 284 A HN 0.108 nan 8.150 nan 0.000 0.442 285 I N -0.079 120.477 120.570 -0.023 0.000 2.142 285 I HA -0.171 3.999 4.170 0.000 0.000 0.240 285 I C 2.576 178.682 176.117 -0.019 0.000 1.078 285 I CA 1.173 62.460 61.300 -0.021 0.000 1.343 285 I CB -1.360 36.621 38.000 -0.031 0.000 1.046 285 I HN 0.141 nan 8.210 nan 0.000 0.405 286 V N 1.548 121.446 119.914 -0.026 0.000 2.223 286 V HA -0.264 3.856 4.120 0.000 0.000 0.244 286 V C 2.133 178.220 176.094 -0.012 0.000 1.045 286 V CA 1.900 64.184 62.300 -0.025 0.000 1.000 286 V CB -0.881 30.922 31.823 -0.033 0.000 0.635 286 V HN 0.405 nan 8.190 nan 0.000 0.445 287 N N 0.814 119.508 118.700 -0.011 0.000 2.443 287 N HA -0.099 4.641 4.740 0.000 0.000 0.184 287 N C 1.184 176.696 175.510 0.004 0.000 1.037 287 N CA 0.900 53.948 53.050 -0.003 0.000 0.896 287 N CB -0.351 38.133 38.487 -0.004 0.000 0.959 287 N HN 0.524 nan 8.380 nan 0.000 0.442 288 N N -0.277 118.425 118.700 0.003 0.000 2.203 288 N HA 0.034 4.774 4.740 0.000 0.000 0.207 288 N C -0.424 175.093 175.510 0.012 0.000 1.130 288 N CA 0.118 53.172 53.050 0.007 0.000 0.861 288 N CB 0.513 39.002 38.487 0.003 0.000 1.005 288 N HN -0.021 nan 8.380 nan 0.000 0.507 289 T N 2.722 117.283 114.554 0.013 0.000 2.817 289 T HA 0.301 4.651 4.350 0.000 0.000 0.295 289 T C 0.478 175.196 174.700 0.029 0.000 0.958 289 T CA 0.147 62.259 62.100 0.019 0.000 1.157 289 T CB 0.362 69.240 68.868 0.017 0.000 0.898 289 T HN 0.365 nan 8.240 nan 0.000 0.536 290 R N 1.284 121.802 120.500 0.029 0.000 2.764 290 R HA 0.426 4.766 4.340 0.000 0.000 0.276 290 R C -1.220 175.098 176.300 0.030 0.000 1.021 290 R CA -1.074 55.046 56.100 0.032 0.000 0.870 290 R CB 0.478 30.795 30.300 0.029 0.000 1.293 290 R HN 0.480 nan 8.270 nan 0.000 0.469 291 E N 0.861 121.079 120.200 0.029 0.000 2.328 291 E HA 0.056 4.406 4.350 0.000 0.000 0.265 291 E C 0.237 176.850 176.600 0.022 0.000 1.057 291 E CA -0.271 56.145 56.400 0.027 0.000 0.916 291 E CB 0.452 30.166 29.700 0.023 0.000 0.993 291 E HN 0.508 nan 8.360 nan 0.000 0.446 292 I N 4.361 124.945 120.570 0.023 0.000 2.716 292 I HA 0.033 4.203 4.170 0.000 0.000 0.259 292 I C 0.518 176.645 176.117 0.017 0.000 1.172 292 I CA 0.628 61.939 61.300 0.019 0.000 1.478 292 I CB 0.030 38.042 38.000 0.020 0.000 1.104 292 I HN 0.309 nan 8.210 nan 0.000 0.439 293 V N 0.178 120.103 119.914 0.018 0.000 3.147 293 V HA 0.271 4.391 4.120 0.000 0.000 0.299 293 V C -2.556 173.546 176.094 0.013 0.000 1.302 293 V CA -1.467 60.843 62.300 0.016 0.000 1.015 293 V CB 2.346 34.181 31.823 0.019 0.000 1.086 293 V HN -0.119 nan 8.190 nan 0.000 0.437 294 P HA 0.147 nan 4.420 nan 0.000 0.255 294 P C 0.857 178.161 177.300 0.006 0.000 1.161 294 P CA 2.056 65.152 63.100 -0.008 0.000 0.768 294 P CB 0.090 31.773 31.700 -0.030 0.000 0.746 295 G N 2.171 110.979 108.800 0.013 0.000 2.176 295 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 295 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 295 G C -0.348 174.579 174.900 0.044 0.000 0.979 295 G CA -0.089 45.028 45.100 0.029 0.000 0.641 295 G HN 0.594 nan 8.290 nan 0.000 0.530 296 L N 1.314 122.561 121.223 0.040 0.000 2.372 296 L HA 0.804 5.144 4.340 0.000 0.000 0.273 296 L C -0.307 176.590 176.870 0.045 0.000 0.989 296 L CA -1.162 53.707 54.840 0.048 0.000 0.841 296 L CB 1.145 43.232 42.059 0.047 0.000 1.225 296 L HN 0.138 nan 8.230 nan 0.000 0.414 297 I N 5.370 125.970 120.570 0.050 0.000 2.412 297 I HA 0.561 4.731 4.170 0.000 0.000 0.296 297 I C -0.730 175.416 176.117 0.047 0.000 0.987 297 I CA -0.864 60.464 61.300 0.046 0.000 1.180 297 I CB 1.953 39.982 38.000 0.048 0.000 1.340 297 I HN 0.271 nan 8.210 nan 0.000 0.455 298 V N 4.730 124.668 119.914 0.041 0.000 2.656 298 V HA 0.874 4.994 4.120 0.000 0.000 0.307 298 V C 0.258 176.371 176.094 0.032 0.000 1.051 298 V CA -0.365 61.959 62.300 0.040 0.000 0.893 298 V CB 1.561 33.407 31.823 0.038 0.000 0.999 298 V HN 0.959 nan 8.190 nan 0.000 0.426 299 G N 1.304 110.122 108.800 0.030 0.000 2.788 299 G HA2 0.814 4.774 3.960 0.000 0.000 0.293 299 G HA3 0.814 4.774 3.960 0.000 0.000 0.293 299 G C -0.034 174.875 174.900 0.015 0.000 1.392 299 G CA 0.211 45.322 45.100 0.019 0.000 0.810 299 G HN 1.574 nan 8.290 nan 0.000 0.508 300 G N -0.966 107.834 108.800 0.001 0.000 2.598 300 G HA2 -0.078 3.882 3.960 0.000 0.000 0.244 300 G HA3 -0.078 3.882 3.960 0.000 0.000 0.244 300 G C 0.949 175.849 174.900 -0.001 0.000 1.302 300 G CA 0.443 45.539 45.100 -0.005 0.000 0.903 300 G HN 0.837 nan 8.290 nan 0.000 0.575 301 M N 0.623 120.222 119.600 -0.001 0.000 2.562 301 M HA 0.068 4.548 4.480 0.000 0.000 0.257 301 M C 2.168 178.502 176.300 0.056 0.000 1.099 301 M CA 1.731 57.049 55.300 0.029 0.000 1.099 301 M CB -1.052 31.577 32.600 0.048 0.000 1.427 301 M HN 0.777 nan 8.290 nan 0.000 0.489 302 E N 0.334 120.558 120.200 0.040 0.000 2.110 302 E HA -0.225 4.125 4.350 0.000 0.000 0.193 302 E C 1.921 178.547 176.600 0.044 0.000 0.988 302 E CA 0.867 57.299 56.400 0.053 0.000 0.804 302 E CB 0.012 29.744 29.700 0.054 0.000 0.745 302 E HN 0.304 nan 8.360 nan 0.000 0.458 303 L N 1.062 122.304 121.223 0.031 0.000 2.079 303 L HA -0.191 4.149 4.340 0.000 0.000 0.210 303 L C 2.395 179.275 176.870 0.017 0.000 1.081 303 L CA 2.305 57.157 54.840 0.021 0.000 0.752 303 L CB -0.675 41.393 42.059 0.014 0.000 0.896 303 L HN 0.225 nan 8.230 nan 0.000 0.433 304 S N -1.790 113.923 115.700 0.021 0.000 2.419 304 S HA -0.157 4.313 4.470 0.000 0.000 0.233 304 S C 1.810 176.416 174.600 0.011 0.000 1.016 304 S CA 0.940 59.147 58.200 0.012 0.000 0.974 304 S CB -0.533 62.675 63.200 0.013 0.000 0.786 304 S HN 0.520 nan 8.310 nan 0.000 0.492 305 E N 1.155 121.371 120.200 0.026 0.000 2.072 305 E HA 0.046 4.396 4.350 0.000 0.000 0.191 305 E C 1.941 178.544 176.600 0.005 0.000 0.985 305 E CA 1.002 57.414 56.400 0.019 0.000 0.801 305 E CB -0.347 29.374 29.700 0.035 0.000 0.750 305 E HN 0.678 nan 8.360 nan 0.000 0.452 306 I N 0.764 121.338 120.570 0.006 0.000 2.494 306 I HA -0.163 4.007 4.170 0.000 0.000 0.250 306 I C 0.940 177.056 176.117 -0.002 0.000 1.112 306 I CA 0.919 62.219 61.300 0.000 0.000 1.438 306 I CB 0.265 38.267 38.000 0.003 0.000 1.111 306 I HN -0.157 nan 8.210 nan 0.000 0.431 307 D N 1.275 121.675 120.400 0.000 0.000 2.347 307 D HA 0.081 4.721 4.640 0.000 0.000 0.213 307 D C 1.320 177.616 176.300 -0.007 0.000 0.985 307 D CA 1.002 55.001 54.000 -0.003 0.000 0.879 307 D CB -0.048 40.751 40.800 -0.002 0.000 0.919 307 D HN 0.478 nan 8.370 nan 0.000 0.526 308 G N 0.685 109.480 108.800 -0.009 0.000 2.295 308 G HA2 -0.141 3.819 3.960 0.000 0.000 0.287 308 G HA3 -0.141 3.819 3.960 0.000 0.000 0.287 308 G C 0.418 175.307 174.900 -0.018 0.000 1.055 308 G CA 0.369 45.460 45.100 -0.015 0.000 0.922 308 G HN 0.566 nan 8.290 nan 0.000 0.503 309 A N -0.251 122.558 122.820 -0.017 0.000 2.252 309 A HA 0.758 5.078 4.320 0.000 0.000 0.305 309 A C 0.701 178.268 177.584 -0.029 0.000 1.097 309 A CA -0.587 51.438 52.037 -0.021 0.000 0.849 309 A CB 0.549 19.539 19.000 -0.018 0.000 1.142 309 A HN 0.418 nan 8.150 nan 0.000 0.499 310 N N 0.288 118.969 118.700 -0.033 0.000 2.354 310 N HA 0.235 4.975 4.740 0.000 0.000 0.246 310 N C 0.076 175.558 175.510 -0.046 0.000 1.285 310 N CA -0.007 53.018 53.050 -0.041 0.000 0.925 310 N CB 0.568 39.031 38.487 -0.039 0.000 1.174 310 N HN 0.736 nan 8.380 nan 0.000 0.478 311 R N -0.253 120.213 120.500 -0.056 0.000 2.674 311 R HA 0.429 4.769 4.340 0.000 0.000 0.266 311 R C 0.800 177.060 176.300 -0.067 0.000 1.016 311 R CA -0.624 55.440 56.100 -0.059 0.000 1.062 311 R CB 0.711 30.966 30.300 -0.075 0.000 1.142 311 R HN 0.495 nan 8.270 nan 0.000 0.517 312 M N -0.446 119.104 119.600 -0.084 0.000 2.306 312 M HA 0.274 4.754 4.480 0.000 0.000 0.292 312 M C 0.529 176.757 176.300 -0.121 0.000 1.018 312 M CA 0.600 55.838 55.300 -0.103 0.000 1.007 312 M CB -0.310 32.217 32.600 -0.122 0.000 1.510 312 M HN 0.970 nan 8.290 nan 0.000 0.537 313 G N 3.043 111.774 108.800 -0.114 0.000 2.574 313 G HA2 -0.256 3.704 3.960 0.000 0.000 0.286 313 G HA3 -0.256 3.704 3.960 0.000 0.000 0.286 313 G C -2.298 172.492 174.900 -0.183 0.000 1.212 313 G CA 0.118 45.152 45.100 -0.110 0.000 0.979 313 G HN 0.484 nan 8.290 nan 0.000 0.557 314 P HA 0.360 nan 4.420 nan 0.000 0.226 314 P C -0.387 176.851 177.300 -0.104 0.000 1.783 314 P CA 0.949 63.985 63.100 -0.106 0.000 0.980 314 P CB 0.200 31.915 31.700 0.026 0.000 1.967 315 T N 0.603 114.966 114.554 -0.318 0.000 3.172 315 T HA 0.430 4.780 4.350 0.000 0.000 0.320 315 T C -0.359 174.123 174.700 -0.363 0.000 1.085 315 T CA -0.330 61.675 62.100 -0.159 0.000 1.052 315 T CB 0.408 69.206 68.868 -0.116 0.000 1.107 315 T HN -0.168 nan 8.240 nan 0.000 0.458 316 F N 2.463 122.325 119.950 -0.146 0.000 2.695 316 F HA 0.328 4.855 4.527 0.000 0.000 0.303 316 F C 2.199 177.874 175.800 -0.209 0.000 1.091 316 F CA -0.110 57.772 58.000 -0.198 0.000 1.300 316 F CB -0.056 38.756 39.000 -0.314 0.000 1.071 316 F HN 0.711 nan 8.300 nan 0.000 0.578 317 G N 0.759 109.542 108.800 -0.030 0.000 2.491 317 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 317 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 317 G C 1.972 176.819 174.900 -0.088 0.000 1.180 317 G CA 1.124 46.185 45.100 -0.064 0.000 0.774 317 G HN 0.402 nan 8.290 nan 0.000 0.562 318 A N 0.405 123.173 122.820 -0.087 0.000 1.908 318 A HA -0.032 4.288 4.320 0.000 0.000 0.218 318 A C 2.470 179.999 177.584 -0.093 0.000 1.181 318 A CA 2.248 54.233 52.037 -0.086 0.000 0.627 318 A CB -0.367 18.584 19.000 -0.082 0.000 0.818 318 A HN 0.305 nan 8.150 nan 0.000 0.445 319 M N -0.307 119.237 119.600 -0.093 0.000 2.108 319 M HA -0.149 4.331 4.480 0.000 0.000 0.261 319 M C 2.470 178.718 176.300 -0.087 0.000 1.066 319 M CA 1.690 56.952 55.300 -0.064 0.000 1.107 319 M CB -1.650 30.936 32.600 -0.024 0.000 1.356 319 M HN 0.500 nan 8.290 nan 0.000 0.406 320 A N 0.245 122.979 122.820 -0.144 0.000 1.855 320 A HA -0.061 4.259 4.320 0.000 0.000 0.215 320 A C 2.262 179.576 177.584 -0.450 0.000 1.191 320 A CA 1.124 52.962 52.037 -0.331 0.000 0.613 320 A CB -0.830 17.955 19.000 -0.359 0.000 0.829 320 A HN 0.475 nan 8.150 nan 0.000 0.442 321 L N -0.344 120.709 121.223 -0.283 0.000 2.291 321 L HA -0.075 4.265 4.340 0.000 0.000 0.214 321 L C 2.748 179.539 176.870 -0.131 0.000 1.120 321 L CA 1.171 55.887 54.840 -0.207 0.000 0.799 321 L CB -0.360 41.631 42.059 -0.114 0.000 0.925 321 L HN 0.512 nan 8.230 nan 0.000 0.446 322 S N 0.375 116.010 115.700 -0.107 0.000 2.402 322 S HA -0.095 4.375 4.470 0.000 0.000 0.229 322 S C 2.010 176.581 174.600 -0.048 0.000 1.021 322 S CA 1.252 59.417 58.200 -0.057 0.000 0.974 322 S CB -0.209 62.965 63.200 -0.044 0.000 0.800 322 S HN 0.494 nan 8.310 nan 0.000 0.484 323 G N 0.859 109.607 108.800 -0.087 0.000 2.402 323 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 323 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 323 G C 1.466 176.350 174.900 -0.026 0.000 1.162 323 G CA 1.004 46.072 45.100 -0.053 0.000 0.777 323 G HN 0.459 nan 8.290 nan 0.000 0.539 324 V N 1.037 120.902 119.914 -0.082 0.000 2.343 324 V HA -0.156 3.964 4.120 0.000 0.000 0.247 324 V C 2.712 178.835 176.094 0.047 0.000 1.051 324 V CA 2.258 64.565 62.300 0.012 0.000 1.036 324 V CB -0.337 31.482 31.823 -0.006 0.000 0.654 324 V HN 0.361 nan 8.190 nan 0.000 0.451 325 K N 1.276 121.687 120.400 0.018 0.000 2.026 325 K HA -0.089 4.231 4.320 0.000 0.000 0.208 325 K C 2.079 178.731 176.600 0.088 0.000 1.048 325 K CA 1.862 58.181 56.287 0.054 0.000 0.929 325 K CB -0.870 31.644 32.500 0.023 0.000 0.713 325 K HN 0.361 nan 8.250 nan 0.000 0.439 326 A N 0.626 123.479 122.820 0.055 0.000 1.908 326 A HA -0.104 4.216 4.320 0.000 0.000 0.218 326 A C 2.398 180.024 177.584 0.070 0.000 1.181 326 A CA 2.302 54.373 52.037 0.056 0.000 0.627 326 A CB -1.164 17.861 19.000 0.041 0.000 0.818 326 A HN 0.450 nan 8.150 nan 0.000 0.445 327 A N -1.115 121.754 122.820 0.081 0.000 1.877 327 A HA -0.204 4.116 4.320 0.000 0.000 0.216 327 A C 2.060 179.707 177.584 0.105 0.000 1.186 327 A CA 2.181 54.268 52.037 0.083 0.000 0.620 327 A CB -0.966 18.095 19.000 0.101 0.000 0.822 327 A HN 0.703 nan 8.150 nan 0.000 0.443 328 H N -0.212 118.875 119.070 0.029 0.000 2.352 328 H HA -0.094 4.462 4.556 0.000 0.000 0.299 328 H C 2.039 177.386 175.328 0.032 0.000 1.097 328 H CA 1.907 57.973 56.048 0.030 0.000 1.311 328 H CB 0.060 29.841 29.762 0.031 0.000 1.377 328 H HN 0.406 nan 8.280 nan 0.000 0.504 329 E N -0.024 120.220 120.200 0.073 0.000 2.110 329 E HA -0.131 4.219 4.350 0.000 0.000 0.193 329 E C 2.382 178.990 176.600 0.014 0.000 0.988 329 E CA 0.924 57.338 56.400 0.023 0.000 0.804 329 E CB -0.473 29.258 29.700 0.052 0.000 0.745 329 E HN 0.587 nan 8.360 nan 0.000 0.458 330 A N 1.127 123.964 122.820 0.028 0.000 1.902 330 A HA -0.154 4.166 4.320 0.000 0.000 0.217 330 A C 2.326 179.941 177.584 0.053 0.000 1.181 330 A CA 1.153 53.218 52.037 0.046 0.000 0.623 330 A CB -0.610 18.400 19.000 0.016 0.000 0.818 330 A HN 0.181 nan 8.150 nan 0.000 0.443 331 I N -1.089 119.471 120.570 -0.016 0.000 2.202 331 I HA -0.246 3.924 4.170 0.000 0.000 0.242 331 I C 2.723 178.832 176.117 -0.013 0.000 1.091 331 I CA 1.678 62.962 61.300 -0.026 0.000 1.368 331 I CB -0.399 37.549 38.000 -0.087 0.000 1.058 331 I HN 0.397 nan 8.210 nan 0.000 0.410 332 R N 0.981 121.419 120.500 -0.103 0.000 2.083 332 R HA -0.162 4.178 4.340 0.000 0.000 0.237 332 R C 2.099 178.394 176.300 -0.007 0.000 1.137 332 R CA 1.791 57.837 56.100 -0.089 0.000 0.951 332 R CB -0.178 30.048 30.300 -0.124 0.000 0.851 332 R HN 0.181 nan 8.270 nan 0.000 0.434 333 V N 1.026 120.954 119.914 0.023 0.000 3.306 333 V HA -0.103 4.017 4.120 0.000 0.000 0.264 333 V C 1.682 177.820 176.094 0.073 0.000 1.149 333 V CA 0.675 62.997 62.300 0.037 0.000 1.143 333 V CB -0.564 31.280 31.823 0.035 0.000 0.767 333 V HN 0.271 nan 8.190 nan 0.000 0.476 334 F N 2.141 122.070 119.950 -0.035 0.000 2.011 334 F HA -0.237 4.290 4.527 0.000 0.000 0.296 334 F C 2.269 178.054 175.800 -0.024 0.000 1.144 334 F CA 2.264 60.248 58.000 -0.026 0.000 1.185 334 F CB -0.541 38.444 39.000 -0.025 0.000 0.961 334 F HN 0.243 nan 8.300 nan 0.000 0.485 335 D N 0.368 120.668 120.400 -0.167 0.000 2.170 335 D HA -0.238 4.402 4.640 0.000 0.000 0.193 335 D C 2.234 178.376 176.300 -0.263 0.000 1.004 335 D CA 1.779 55.618 54.000 -0.268 0.000 0.860 335 D CB -0.817 39.941 40.800 -0.070 0.000 0.931 335 D HN 0.326 nan 8.370 nan 0.000 0.448 336 L N 1.064 122.187 121.223 -0.167 0.000 1.988 336 L HA -0.113 4.227 4.340 0.000 0.000 0.207 336 L C 2.076 178.849 176.870 -0.162 0.000 1.071 336 L CA 1.678 56.438 54.840 -0.133 0.000 0.744 336 L CB -0.358 41.651 42.059 -0.083 0.000 0.893 336 L HN -0.191 nan 8.230 nan 0.000 0.433 337 R N 0.207 120.608 120.500 -0.165 0.000 2.127 337 R HA -0.170 4.170 4.340 0.000 0.000 0.238 337 R C 2.187 178.360 176.300 -0.211 0.000 1.134 337 R CA 1.342 57.356 56.100 -0.144 0.000 0.975 337 R CB -0.943 29.309 30.300 -0.080 0.000 0.865 337 R HN 0.387 nan 8.270 nan 0.000 0.447 338 K N 1.102 121.266 120.400 -0.394 0.000 2.025 338 K HA 0.013 4.333 4.320 0.000 0.000 0.207 338 K C 1.842 178.295 176.600 -0.246 0.000 1.049 338 K CA 1.706 57.727 56.287 -0.443 0.000 0.933 338 K CB -0.437 31.547 32.500 -0.860 0.000 0.714 338 K HN 0.063 nan 8.250 nan 0.000 0.438 339 A N 0.630 123.321 122.820 -0.215 0.000 1.930 339 A HA -0.164 4.156 4.320 0.000 0.000 0.217 339 A C 2.071 179.594 177.584 -0.101 0.000 1.175 339 A CA 1.624 53.580 52.037 -0.134 0.000 0.627 339 A CB -0.536 18.395 19.000 -0.115 0.000 0.815 339 A HN 0.550 nan 8.150 nan 0.000 0.443 340 Q N -0.832 118.905 119.800 -0.105 0.000 2.224 340 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 340 Q C 1.588 177.550 176.000 -0.064 0.000 0.970 340 Q CA 1.198 56.955 55.803 -0.078 0.000 0.865 340 Q CB -0.181 28.509 28.738 -0.081 0.000 0.922 340 Q HN 0.791 nan 8.270 nan 0.000 0.445 341 N N 0.161 118.817 118.700 -0.074 0.000 2.336 341 N HA -0.026 4.714 4.740 0.000 0.000 0.189 341 N C -0.465 175.019 175.510 -0.044 0.000 1.113 341 N CA -0.162 52.857 53.050 -0.052 0.000 0.858 341 N CB 0.561 39.017 38.487 -0.050 0.000 0.970 341 N HN 0.132 nan 8.380 nan 0.000 0.471 342 D N 0.000 120.369 120.400 -0.051 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 342 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683