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 2f2s_1_A DATA FIRST_RESID 32 DATA SEQUENCE SSGLVPRGSE VVIVSATRTP IGSFLGSLSL LPATKLGSIA IQGAIEKAGI DATA SEQUENCE PKEEVKEAYM GNVLQGGEGQ APTRQAVLGA GLPISTPCTT INKVXASGMK DATA SEQUENCE AIMMASQSLM CGHQDVMVAG GMESMSNVPY VMNRGSTPYG GVKLEDLIVK DATA SEQUENCE DGLTDVYNKI HMGSCAENTA KKLNIARNEQ DAYAINSYTR SKAAWEAGKF DATA SEQUENCE GNEVIPVTVT VXXXXXXXVK EDEEYKRVDF SKVPKLKTVF QKENGTVTAA DATA SEQUENCE NASTLNDGAA ALVLMTADAA KRLNVTPLAR IVAFADAAVE PIDFPIAPVY DATA SEQUENCE AASMVLKDVG LKKEDIAMWE VNEAFSLVVL ANIKMLEIDP QKVNINGGAV DATA SEQUENCE SLGHPIGMSG ARIVGHLTHA LKQGEYGLAS ICNGGGGASA MLIQKL 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.596 174.600 -0.007 0.000 1.055 32 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 32 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 33 S N 2.360 118.056 115.700 -0.007 0.000 4.139 33 S HA 0.469 4.938 4.470 -0.000 0.000 0.215 33 S C 1.256 175.852 174.600 -0.006 0.000 1.390 33 S CA 0.637 58.834 58.200 -0.006 0.000 0.885 33 S CB -0.613 62.584 63.200 -0.006 0.000 1.560 33 S HN 1.985 nan 8.310 nan 0.000 0.449 34 G N 1.875 110.671 108.800 -0.006 0.000 2.168 34 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 34 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 34 G C 0.117 175.014 174.900 -0.006 0.000 0.997 34 G CA -0.032 45.065 45.100 -0.005 0.000 0.708 34 G HN 0.576 nan 8.290 nan 0.000 0.520 35 L N 0.200 121.419 121.223 -0.007 0.000 2.439 35 L HA 0.364 4.704 4.340 -0.000 0.000 0.269 35 L C 1.335 178.200 176.870 -0.008 0.000 1.179 35 L CA -0.886 53.949 54.840 -0.008 0.000 0.828 35 L CB 0.814 42.867 42.059 -0.009 0.000 1.106 35 L HN -0.054 nan 8.230 nan 0.000 0.467 36 V N 2.982 122.891 119.914 -0.008 0.000 2.585 36 V HA 0.071 4.191 4.120 -0.000 0.000 0.296 36 V C -1.413 174.675 176.094 -0.010 0.000 1.035 36 V CA -1.183 61.112 62.300 -0.008 0.000 1.084 36 V CB 0.013 31.832 31.823 -0.008 0.000 0.953 36 V HN 0.710 nan 8.190 nan 0.000 0.483 37 P HA 0.189 nan 4.420 nan 0.000 0.269 37 P C -0.298 176.994 177.300 -0.014 0.000 1.215 37 P CA -0.455 62.638 63.100 -0.011 0.000 0.780 37 P CB 0.581 32.275 31.700 -0.010 0.000 0.898 38 R N 0.558 121.048 120.500 -0.016 0.000 2.623 38 R HA 0.302 4.642 4.340 -0.000 0.000 0.271 38 R C 1.253 177.543 176.300 -0.016 0.000 1.043 38 R CA -0.015 56.074 56.100 -0.019 0.000 1.083 38 R CB -0.035 30.251 30.300 -0.023 0.000 0.974 38 R HN 0.621 nan 8.270 nan 0.000 0.436 39 G N 1.067 109.857 108.800 -0.017 0.000 2.712 39 G HA2 0.008 3.968 3.960 -0.000 0.000 0.258 39 G HA3 0.008 3.968 3.960 -0.000 0.000 0.258 39 G C -0.059 174.833 174.900 -0.012 0.000 1.241 39 G CA -0.550 44.541 45.100 -0.015 0.000 0.923 39 G HN 0.652 nan 8.290 nan 0.000 0.548 40 S N -1.103 114.591 115.700 -0.010 0.000 2.603 40 S HA 0.310 4.779 4.470 -0.000 0.000 0.268 40 S C 0.016 174.614 174.600 -0.003 0.000 1.317 40 S CA -0.467 57.729 58.200 -0.007 0.000 1.012 40 S CB 1.533 64.728 63.200 -0.008 0.000 0.926 40 S HN 0.632 nan 8.310 nan 0.000 0.539 41 E N 0.060 120.261 120.200 0.001 0.000 2.314 41 E HA 0.411 4.761 4.350 -0.000 0.000 0.262 41 E C -0.179 176.430 176.600 0.015 0.000 1.093 41 E CA -0.963 55.444 56.400 0.012 0.000 0.908 41 E CB 1.268 30.976 29.700 0.014 0.000 1.091 41 E HN 0.656 nan 8.360 nan 0.000 0.425 42 V N -0.081 119.853 119.914 0.034 0.000 2.583 42 V HA 0.359 4.479 4.120 -0.000 0.000 0.287 42 V C 0.107 176.212 176.094 0.017 0.000 1.051 42 V CA -0.672 61.644 62.300 0.028 0.000 1.010 42 V CB 0.645 32.496 31.823 0.047 0.000 0.988 42 V HN 0.406 nan 8.190 nan 0.000 0.478 43 V N 2.967 122.880 119.914 -0.001 0.000 2.850 43 V HA 0.671 4.790 4.120 -0.000 0.000 0.315 43 V C -0.078 176.003 176.094 -0.021 0.000 1.064 43 V CA -0.969 61.323 62.300 -0.013 0.000 0.979 43 V CB 1.659 33.469 31.823 -0.021 0.000 1.039 43 V HN 0.841 nan 8.190 nan 0.000 0.452 44 I N 3.142 123.692 120.570 -0.033 0.000 2.312 44 I HA 0.347 4.516 4.170 -0.000 0.000 0.290 44 I C 0.864 176.949 176.117 -0.054 0.000 1.008 44 I CA -0.435 60.839 61.300 -0.044 0.000 1.226 44 I CB 1.835 39.800 38.000 -0.059 0.000 1.371 44 I HN 0.712 nan 8.210 nan 0.000 0.468 45 V N 2.682 122.571 119.914 -0.041 0.000 3.565 45 V HA 0.277 4.397 4.120 -0.000 0.000 0.260 45 V C 0.544 176.622 176.094 -0.028 0.000 1.231 45 V CA 0.606 62.885 62.300 -0.036 0.000 1.100 45 V CB 0.339 32.148 31.823 -0.023 0.000 0.807 45 V HN 0.714 nan 8.190 nan 0.000 0.454 46 S N -0.115 115.573 115.700 -0.020 0.000 2.537 46 S HA 0.881 5.351 4.470 -0.000 0.000 0.270 46 S C -0.719 173.894 174.600 0.022 0.000 1.142 46 S CA -0.026 58.182 58.200 0.013 0.000 0.870 46 S CB 1.700 64.927 63.200 0.043 0.000 1.112 46 S HN 1.541 nan 8.310 nan 0.000 0.466 47 A N 1.940 124.816 122.820 0.093 0.000 2.335 47 A HA 0.898 5.217 4.320 -0.000 0.000 0.304 47 A C -0.029 177.715 177.584 0.267 0.000 1.118 47 A CA -0.512 51.614 52.037 0.149 0.000 0.757 47 A CB 1.089 20.140 19.000 0.085 0.000 1.188 47 A HN 1.586 nan 8.150 nan 0.000 0.460 48 T N -0.137 114.505 114.554 0.148 0.000 2.901 48 T HA 0.913 5.263 4.350 -0.000 0.000 0.293 48 T C -0.392 174.362 174.700 0.089 0.000 1.084 48 T CA -0.864 61.303 62.100 0.112 0.000 1.008 48 T CB 1.814 70.730 68.868 0.079 0.000 1.170 48 T HN 1.284 nan 8.240 nan 0.000 0.509 49 R N -0.935 119.611 120.500 0.075 0.000 2.747 49 R HA 0.723 5.063 4.340 -0.000 0.000 0.272 49 R C -0.676 175.663 176.300 0.066 0.000 1.032 49 R CA -0.989 55.152 56.100 0.068 0.000 0.896 49 R CB 0.582 30.924 30.300 0.071 0.000 1.253 49 R HN 0.813 nan 8.270 nan 0.000 0.461 50 T N -0.903 113.687 114.554 0.060 0.000 2.874 50 T HA 0.527 4.877 4.350 -0.000 0.000 0.281 50 T C -2.095 172.650 174.700 0.074 0.000 0.994 50 T CA -1.792 60.345 62.100 0.061 0.000 1.015 50 T CB 1.154 70.049 68.868 0.045 0.000 1.028 50 T HN 0.500 nan 8.240 nan 0.000 0.523 51 P HA 0.306 nan 4.420 nan 0.000 0.272 51 P C -0.416 176.912 177.300 0.047 0.000 1.230 51 P CA -0.543 62.608 63.100 0.087 0.000 0.788 51 P CB 0.436 32.170 31.700 0.057 0.000 0.949 52 I N 1.201 121.796 120.570 0.042 0.000 2.379 52 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 52 I C 1.375 177.505 176.117 0.022 0.000 1.063 52 I CA 0.032 61.353 61.300 0.035 0.000 1.351 52 I CB 0.339 38.361 38.000 0.037 0.000 1.410 52 I HN 0.337 nan 8.210 nan 0.000 0.505 53 G N 4.231 113.044 108.800 0.022 0.000 2.448 53 G HA2 0.357 4.317 3.960 -0.000 0.000 0.285 53 G HA3 0.357 4.317 3.960 -0.000 0.000 0.285 53 G C -0.215 174.708 174.900 0.038 0.000 1.176 53 G CA -0.334 44.773 45.100 0.013 0.000 0.852 53 G HN 0.559 nan 8.290 nan 0.000 0.530 54 S N -0.236 115.484 115.700 0.033 0.000 2.593 54 S HA 0.212 4.682 4.470 -0.000 0.000 0.269 54 S C -0.046 174.627 174.600 0.121 0.000 1.334 54 S CA -0.390 57.856 58.200 0.077 0.000 1.015 54 S CB 0.646 63.877 63.200 0.051 0.000 0.912 54 S HN 0.428 nan 8.310 nan 0.000 0.541 55 F N 3.088 123.038 119.950 -0.000 0.000 2.569 55 F HA 0.077 4.603 4.527 -0.000 0.000 0.395 55 F C 1.014 176.813 175.800 -0.002 0.000 1.028 55 F CA -0.218 57.782 58.000 -0.001 0.000 1.158 55 F CB -0.984 38.020 39.000 0.007 0.000 1.023 55 F HN 0.526 nan 8.300 nan 0.000 0.547 56 L N 4.117 125.084 121.223 -0.426 0.000 4.367 56 L HA -0.308 4.032 4.340 -0.000 0.000 0.424 56 L C 1.079 177.862 176.870 -0.146 0.000 1.152 56 L CA 0.508 55.148 54.840 -0.335 0.000 0.974 56 L CB -2.408 39.396 42.059 -0.424 0.000 2.012 56 L HN 0.769 nan 8.230 nan 0.000 0.922 57 G N 0.057 108.810 108.800 -0.079 0.000 2.829 57 G HA2 0.369 4.329 3.960 -0.000 0.000 0.173 57 G HA3 0.369 4.329 3.960 -0.000 0.000 0.173 57 G C 1.079 175.950 174.900 -0.047 0.000 1.476 57 G CA 0.413 45.485 45.100 -0.048 0.000 1.072 57 G HN 0.316 nan 8.290 nan 0.000 0.577 58 S N -0.911 114.765 115.700 -0.040 0.000 2.400 58 S HA -0.083 4.387 4.470 -0.000 0.000 0.232 58 S C 1.706 176.288 174.600 -0.030 0.000 1.025 58 S CA 1.137 59.314 58.200 -0.039 0.000 0.993 58 S CB -0.127 63.046 63.200 -0.046 0.000 0.808 58 S HN 0.140 nan 8.310 nan 0.000 0.478 59 L N 1.945 123.154 121.223 -0.023 0.000 2.728 59 L HA 0.368 4.707 4.340 -0.000 0.000 0.238 59 L C 2.188 179.047 176.870 -0.018 0.000 1.143 59 L CA 0.429 55.261 54.840 -0.014 0.000 0.937 59 L CB -0.213 41.844 42.059 -0.002 0.000 1.225 59 L HN 0.526 nan 8.230 nan 0.000 0.507 60 S N -1.133 114.547 115.700 -0.034 0.000 2.440 60 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 60 S C 1.693 176.267 174.600 -0.043 0.000 1.010 60 S CA 0.992 59.161 58.200 -0.052 0.000 0.972 60 S CB -0.495 62.650 63.200 -0.092 0.000 0.774 60 S HN 0.469 nan 8.310 nan 0.000 0.501 61 L N -0.032 121.171 121.223 -0.034 0.000 2.599 61 L HA 0.287 4.627 4.340 -0.000 0.000 0.230 61 L C -0.252 176.608 176.870 -0.017 0.000 1.141 61 L CA 0.026 54.851 54.840 -0.026 0.000 0.877 61 L CB -0.278 41.767 42.059 -0.023 0.000 1.009 61 L HN 0.240 nan 8.230 nan 0.000 0.447 62 L N 1.195 122.410 121.223 -0.013 0.000 2.287 62 L HA 0.388 4.727 4.340 -0.000 0.000 0.287 62 L C -1.988 174.880 176.870 -0.003 0.000 1.022 62 L CA -1.600 53.237 54.840 -0.005 0.000 0.814 62 L CB 0.864 42.922 42.059 -0.001 0.000 1.217 62 L HN -0.232 nan 8.230 nan 0.000 0.420 63 P HA 0.020 nan 4.420 nan 0.000 0.270 63 P C 0.237 177.540 177.300 0.005 0.000 1.223 63 P CA -0.244 62.856 63.100 0.001 0.000 0.785 63 P CB 0.886 32.587 31.700 0.001 0.000 0.923 64 A N 2.270 125.094 122.820 0.006 0.000 1.978 64 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 64 A C 1.948 179.539 177.584 0.011 0.000 1.170 64 A CA 2.428 54.471 52.037 0.009 0.000 0.636 64 A CB -1.901 17.103 19.000 0.007 0.000 0.810 64 A HN 0.684 nan 8.150 nan 0.000 0.448 65 T N -2.487 112.073 114.554 0.010 0.000 3.023 65 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 65 T C 1.728 176.436 174.700 0.013 0.000 1.093 65 T CA 1.476 63.583 62.100 0.012 0.000 1.129 65 T CB -0.051 68.822 68.868 0.010 0.000 0.899 65 T HN 0.399 nan 8.240 nan 0.000 0.491 66 K N 1.493 121.900 120.400 0.011 0.000 2.044 66 K HA 0.244 4.563 4.320 -0.000 0.000 0.204 66 K C 2.146 178.755 176.600 0.015 0.000 1.049 66 K CA 0.861 57.155 56.287 0.011 0.000 0.945 66 K CB -0.782 31.723 32.500 0.008 0.000 0.724 66 K HN 0.383 nan 8.250 nan 0.000 0.440 67 L N 0.081 121.313 121.223 0.015 0.000 2.079 67 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 67 L C 2.432 179.316 176.870 0.023 0.000 1.081 67 L CA 1.450 56.302 54.840 0.020 0.000 0.752 67 L CB -1.145 40.927 42.059 0.021 0.000 0.896 67 L HN 0.473 nan 8.230 nan 0.000 0.433 68 G N -0.281 108.532 108.800 0.022 0.000 2.529 68 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 68 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 68 G C 1.720 176.635 174.900 0.024 0.000 1.177 68 G CA 1.178 46.292 45.100 0.024 0.000 0.773 68 G HN 0.387 nan 8.290 nan 0.000 0.573 69 S N 0.487 116.200 115.700 0.021 0.000 2.382 69 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 69 S C 2.289 176.902 174.600 0.021 0.000 1.027 69 S CA 0.968 59.180 58.200 0.020 0.000 0.991 69 S CB -0.198 63.012 63.200 0.016 0.000 0.823 69 S HN 0.395 nan 8.310 nan 0.000 0.469 70 I N 1.861 122.444 120.570 0.022 0.000 2.113 70 I HA -0.223 3.947 4.170 -0.000 0.000 0.238 70 I C 2.760 178.895 176.117 0.030 0.000 1.070 70 I CA 1.258 62.572 61.300 0.025 0.000 1.332 70 I CB -0.564 37.451 38.000 0.025 0.000 1.044 70 I HN 0.266 nan 8.210 nan 0.000 0.402 71 A N 0.721 123.561 122.820 0.033 0.000 1.940 71 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 71 A C 2.302 179.907 177.584 0.036 0.000 1.176 71 A CA 1.645 53.705 52.037 0.039 0.000 0.631 71 A CB -0.855 18.169 19.000 0.042 0.000 0.814 71 A HN 0.411 nan 8.150 nan 0.000 0.446 72 I N -1.202 119.387 120.570 0.030 0.000 2.193 72 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 72 I C 2.765 178.897 176.117 0.024 0.000 1.084 72 I CA 1.646 62.962 61.300 0.026 0.000 1.365 72 I CB -0.415 37.599 38.000 0.023 0.000 1.064 72 I HN 0.477 nan 8.210 nan 0.000 0.410 73 Q N 0.910 120.723 119.800 0.022 0.000 2.096 73 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 73 Q C 2.193 178.207 176.000 0.023 0.000 0.993 73 Q CA 2.297 58.113 55.803 0.020 0.000 0.862 73 Q CB -0.417 28.332 28.738 0.019 0.000 0.915 73 Q HN 0.597 nan 8.270 nan 0.000 0.416 74 G N -0.078 108.739 108.800 0.028 0.000 2.440 74 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 74 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 74 G C 1.417 176.340 174.900 0.037 0.000 1.154 74 G CA 0.963 46.082 45.100 0.033 0.000 0.767 74 G HN 0.524 nan 8.290 nan 0.000 0.552 75 A N 0.892 123.735 122.820 0.039 0.000 1.873 75 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 75 A C 2.338 179.939 177.584 0.028 0.000 1.186 75 A CA 1.465 53.526 52.037 0.040 0.000 0.616 75 A CB -0.287 18.735 19.000 0.037 0.000 0.823 75 A HN 0.254 nan 8.150 nan 0.000 0.442 76 I N 0.119 120.701 120.570 0.021 0.000 2.127 76 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 76 I C 2.319 178.445 176.117 0.016 0.000 1.075 76 I CA 1.732 63.041 61.300 0.014 0.000 1.334 76 I CB -1.755 36.252 38.000 0.011 0.000 1.040 76 I HN 0.424 nan 8.210 nan 0.000 0.405 77 E N 0.656 120.867 120.200 0.019 0.000 2.049 77 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 77 E C 2.129 178.742 176.600 0.022 0.000 1.007 77 E CA 1.784 58.196 56.400 0.019 0.000 0.809 77 E CB -0.062 29.650 29.700 0.020 0.000 0.749 77 E HN 0.202 nan 8.360 nan 0.000 0.450 78 K N -0.234 120.184 120.400 0.030 0.000 2.209 78 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 78 K C 1.589 178.207 176.600 0.030 0.000 1.048 78 K CA 0.987 57.297 56.287 0.037 0.000 0.940 78 K CB -0.062 32.473 32.500 0.059 0.000 0.729 78 K HN 0.157 nan 8.250 nan 0.000 0.451 79 A N -0.311 122.522 122.820 0.022 0.000 2.067 79 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 79 A C 1.387 178.976 177.584 0.008 0.000 1.156 79 A CA 0.925 52.969 52.037 0.012 0.000 0.683 79 A CB -0.596 18.408 19.000 0.007 0.000 0.808 79 A HN 0.347 nan 8.150 nan 0.000 0.455 80 G N -0.169 108.636 108.800 0.010 0.000 2.273 80 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.280 80 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.280 80 G C 0.102 175.004 174.900 0.004 0.000 1.047 80 G CA 0.607 45.711 45.100 0.007 0.000 0.869 80 G HN 1.500 nan 8.290 nan 0.000 0.502 81 I N -2.909 117.663 120.570 0.003 0.000 2.740 81 I HA 0.829 4.999 4.170 -0.000 0.000 0.303 81 I C -2.026 174.093 176.117 0.002 0.000 1.044 81 I CA -3.244 58.056 61.300 0.001 0.000 1.064 81 I CB 1.976 39.975 38.000 -0.002 0.000 1.249 81 I HN -0.089 nan 8.210 nan 0.000 0.433 82 P HA 0.091 nan 4.420 nan 0.000 0.269 82 P C 0.106 177.407 177.300 0.001 0.000 1.209 82 P CA -0.325 62.776 63.100 0.002 0.000 0.776 82 P CB 0.710 32.411 31.700 0.001 0.000 0.876 83 K N 2.308 122.709 120.400 0.003 0.000 2.211 83 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 83 K C 1.418 178.018 176.600 0.001 0.000 1.050 83 K CA 1.378 57.667 56.287 0.003 0.000 0.945 83 K CB -0.254 32.249 32.500 0.005 0.000 0.732 83 K HN 0.384 nan 8.250 nan 0.000 0.451 84 E N 0.891 121.092 120.200 0.001 0.000 2.396 84 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 84 E C 1.502 178.101 176.600 -0.002 0.000 1.023 84 E CA 0.867 57.267 56.400 0.000 0.000 0.857 84 E CB 0.160 29.860 29.700 0.001 0.000 0.775 84 E HN 0.386 nan 8.360 nan 0.000 0.525 85 E N -0.478 119.720 120.200 -0.003 0.000 2.299 85 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 85 E C -0.208 176.386 176.600 -0.010 0.000 0.998 85 E CA 0.095 56.492 56.400 -0.006 0.000 0.851 85 E CB 0.459 30.156 29.700 -0.006 0.000 0.795 85 E HN -0.042 nan 8.360 nan 0.000 0.492 86 V N 2.879 122.786 119.914 -0.011 0.000 2.446 86 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 86 V C 1.145 177.228 176.094 -0.018 0.000 1.030 86 V CA 0.281 62.571 62.300 -0.018 0.000 1.033 86 V CB 1.083 32.897 31.823 -0.015 0.000 0.993 86 V HN 0.146 nan 8.190 nan 0.000 0.477 87 K N 3.295 123.679 120.400 -0.027 0.000 2.284 87 K HA 0.246 4.565 4.320 -0.000 0.000 0.198 87 K C 0.567 177.151 176.600 -0.027 0.000 1.048 87 K CA 0.402 56.676 56.287 -0.022 0.000 0.987 87 K CB 0.838 33.326 32.500 -0.020 0.000 0.800 87 K HN 0.794 nan 8.250 nan 0.000 0.486 88 E N -0.866 119.302 120.200 -0.054 0.000 2.375 88 E HA 0.507 4.857 4.350 -0.000 0.000 0.280 88 E C -2.054 174.480 176.600 -0.110 0.000 0.972 88 E CA -0.524 55.834 56.400 -0.069 0.000 0.782 88 E CB 2.049 31.690 29.700 -0.100 0.000 1.229 88 E HN 0.052 nan 8.360 nan 0.000 0.439 89 A N 2.760 125.559 122.820 -0.035 0.000 2.393 89 A HA 0.706 5.026 4.320 -0.000 0.000 0.306 89 A C -1.966 175.743 177.584 0.209 0.000 1.050 89 A CA -0.512 51.526 52.037 0.001 0.000 0.724 89 A CB 0.953 19.971 19.000 0.030 0.000 1.248 89 A HN 0.439 nan 8.150 nan 0.000 0.424 90 Y N 1.959 122.257 120.300 -0.003 0.000 2.338 90 Y HA 0.601 5.151 4.550 -0.000 0.000 0.333 90 Y C -0.198 175.697 175.900 -0.008 0.000 0.968 90 Y CA -1.841 56.255 58.100 -0.007 0.000 1.123 90 Y CB 1.891 40.342 38.460 -0.014 0.000 1.165 90 Y HN 0.528 nan 8.280 nan 0.000 0.452 91 M N 2.497 122.181 119.600 0.140 0.000 2.321 91 M HA 0.433 4.913 4.480 -0.000 0.000 0.315 91 M C 0.521 176.842 176.300 0.035 0.000 1.052 91 M CA -0.746 54.598 55.300 0.073 0.000 0.936 91 M CB 1.844 34.475 32.600 0.053 0.000 1.639 91 M HN 0.771 nan 8.290 nan 0.000 0.433 92 G N 2.355 111.172 108.800 0.028 0.000 2.441 92 G HA2 0.323 4.283 3.960 -0.000 0.000 0.243 92 G HA3 0.323 4.283 3.960 -0.000 0.000 0.243 92 G C -0.273 174.629 174.900 0.004 0.000 1.281 92 G CA 0.032 45.136 45.100 0.008 0.000 0.854 92 G HN 0.745 nan 8.290 nan 0.000 0.560 93 N N 1.235 119.929 118.700 -0.010 0.000 3.193 93 N HA 0.025 4.765 4.740 -0.000 0.000 0.234 93 N C 0.386 175.880 175.510 -0.027 0.000 1.267 93 N CA -0.505 52.536 53.050 -0.014 0.000 0.875 93 N CB 1.085 39.567 38.487 -0.008 0.000 1.592 93 N HN 0.101 nan 8.380 nan 0.000 0.648 94 V N 2.251 122.143 119.914 -0.037 0.000 2.446 94 V HA 0.158 4.278 4.120 -0.000 0.000 0.244 94 V C 0.842 176.905 176.094 -0.052 0.000 1.039 94 V CA 1.065 63.335 62.300 -0.050 0.000 1.045 94 V CB -0.203 31.578 31.823 -0.071 0.000 0.681 94 V HN 0.565 nan 8.190 nan 0.000 0.459 95 L N 0.820 122.013 121.223 -0.050 0.000 2.371 95 L HA 0.353 4.693 4.340 -0.000 0.000 0.262 95 L C 0.886 177.736 176.870 -0.034 0.000 1.054 95 L CA 0.129 54.939 54.840 -0.049 0.000 0.924 95 L CB 0.867 42.891 42.059 -0.059 0.000 1.295 95 L HN 0.191 nan 8.230 nan 0.000 0.441 96 Q N 1.469 121.252 119.800 -0.030 0.000 2.408 96 Q HA 0.120 4.459 4.340 -0.000 0.000 0.205 96 Q C 1.327 177.317 176.000 -0.017 0.000 0.919 96 Q CA -0.038 55.753 55.803 -0.021 0.000 0.932 96 Q CB 0.542 29.268 28.738 -0.020 0.000 1.058 96 Q HN 0.765 nan 8.270 nan 0.000 0.517 97 G N 0.524 109.312 108.800 -0.021 0.000 2.097 97 G HA2 0.168 4.128 3.960 -0.000 0.000 0.256 97 G HA3 0.168 4.128 3.960 -0.000 0.000 0.256 97 G C 0.929 175.823 174.900 -0.010 0.000 1.082 97 G CA 0.416 45.506 45.100 -0.016 0.000 0.956 97 G HN 0.399 nan 8.290 nan 0.000 0.420 98 G N 2.014 110.812 108.800 -0.004 0.000 2.184 98 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 98 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 98 G C 0.891 175.791 174.900 0.000 0.000 0.975 98 G CA 0.724 45.825 45.100 0.001 0.000 0.642 98 G HN 0.716 nan 8.290 nan 0.000 0.536 99 E N 0.162 120.361 120.200 -0.003 0.000 2.427 99 E HA 0.388 4.738 4.350 -0.000 0.000 0.196 99 E C 1.512 178.112 176.600 0.000 0.000 1.028 99 E CA 0.459 56.858 56.400 -0.001 0.000 0.864 99 E CB 0.104 29.802 29.700 -0.003 0.000 0.813 99 E HN 1.599 nan 8.360 nan 0.000 0.514 100 G N 1.548 110.348 108.800 0.000 0.000 2.663 100 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.686 100 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.686 100 G C -0.759 174.142 174.900 0.001 0.000 1.288 100 G CA -0.722 44.378 45.100 0.001 0.000 0.836 100 G HN 0.154 nan 8.290 nan 0.000 0.584 101 Q N 0.141 119.941 119.800 0.001 0.000 2.315 101 Q HA 0.437 4.777 4.340 -0.000 0.000 0.289 101 Q C 1.103 177.105 176.000 0.002 0.000 1.044 101 Q CA 0.954 56.758 55.803 0.001 0.000 0.920 101 Q CB 0.215 28.954 28.738 0.002 0.000 1.214 101 Q HN 2.482 nan 8.270 nan 0.000 0.392 102 A N 4.776 127.596 122.820 0.001 0.000 2.136 102 A HA -0.126 4.194 4.320 -0.000 0.000 0.274 102 A C -1.883 175.704 177.584 0.006 0.000 1.388 102 A CA 0.145 52.184 52.037 0.003 0.000 0.741 102 A CB -1.095 17.909 19.000 0.006 0.000 1.173 102 A HN 0.786 nan 8.150 nan 0.000 0.329 103 P HA -0.145 nan 4.420 nan 0.000 0.215 103 P C 1.695 179.003 177.300 0.013 0.000 1.153 103 P CA 1.927 65.031 63.100 0.007 0.000 0.853 103 P CB -0.159 31.543 31.700 0.002 0.000 0.788 104 T N -0.166 114.399 114.554 0.018 0.000 2.720 104 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 104 T C 1.962 176.681 174.700 0.031 0.000 1.037 104 T CA 1.665 63.784 62.100 0.031 0.000 1.144 104 T CB -0.520 68.376 68.868 0.047 0.000 0.864 104 T HN 0.035 nan 8.240 nan 0.000 0.444 105 R N 1.313 121.829 120.500 0.027 0.000 2.105 105 R HA -0.060 4.280 4.340 -0.000 0.000 0.239 105 R C 2.410 178.721 176.300 0.018 0.000 1.135 105 R CA 1.544 57.657 56.100 0.023 0.000 0.967 105 R CB -0.429 29.883 30.300 0.019 0.000 0.861 105 R HN 0.517 nan 8.270 nan 0.000 0.442 106 Q N -0.722 119.088 119.800 0.015 0.000 2.084 106 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 106 Q C 2.140 178.148 176.000 0.014 0.000 0.978 106 Q CA 1.712 57.522 55.803 0.013 0.000 0.844 106 Q CB -0.257 28.487 28.738 0.010 0.000 0.898 106 Q HN 0.464 nan 8.270 nan 0.000 0.426 107 A N 0.567 123.397 122.820 0.017 0.000 1.858 107 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 107 A C 2.391 179.987 177.584 0.019 0.000 1.190 107 A CA 1.446 53.494 52.037 0.019 0.000 0.617 107 A CB -0.886 18.128 19.000 0.023 0.000 0.827 107 A HN 0.197 nan 8.150 nan 0.000 0.443 108 V N 0.435 120.362 119.914 0.021 0.000 2.231 108 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 108 V C 2.594 178.697 176.094 0.015 0.000 1.054 108 V CA 2.249 64.560 62.300 0.019 0.000 1.015 108 V CB -0.886 30.951 31.823 0.023 0.000 0.638 108 V HN 0.592 nan 8.190 nan 0.000 0.444 109 L N 0.355 121.587 121.223 0.014 0.000 2.191 109 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 109 L C 2.555 179.432 176.870 0.011 0.000 1.103 109 L CA 1.478 56.325 54.840 0.012 0.000 0.769 109 L CB -1.162 40.904 42.059 0.011 0.000 0.908 109 L HN 0.502 nan 8.230 nan 0.000 0.438 110 G N -0.255 108.552 108.800 0.012 0.000 2.471 110 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 110 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 110 G C 1.539 176.446 174.900 0.012 0.000 1.125 110 G CA 0.655 45.762 45.100 0.011 0.000 0.775 110 G HN 0.455 nan 8.290 nan 0.000 0.548 111 A N -0.433 122.395 122.820 0.013 0.000 2.275 111 A HA 0.492 4.812 4.320 -0.000 0.000 0.212 111 A C 1.954 179.545 177.584 0.012 0.000 1.201 111 A CA 1.164 53.209 52.037 0.014 0.000 0.843 111 A CB -0.317 18.692 19.000 0.016 0.000 0.873 111 A HN 1.464 nan 8.150 nan 0.000 0.492 112 G N -1.329 107.478 108.800 0.011 0.000 2.143 112 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.249 112 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.249 112 G C -0.053 174.852 174.900 0.008 0.000 0.981 112 G CA 0.248 45.353 45.100 0.009 0.000 0.665 112 G HN 0.315 nan 8.290 nan 0.000 0.528 113 L N 1.528 122.756 121.223 0.009 0.000 2.476 113 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 113 L C -1.143 175.732 176.870 0.007 0.000 1.224 113 L CA -1.793 53.051 54.840 0.008 0.000 0.821 113 L CB -0.214 41.850 42.059 0.008 0.000 1.101 113 L HN 0.017 nan 8.230 nan 0.000 0.488 114 P HA 0.129 nan 4.420 nan 0.000 0.275 114 P C 1.046 178.350 177.300 0.007 0.000 1.228 114 P CA -0.312 62.792 63.100 0.006 0.000 0.786 114 P CB 0.338 32.041 31.700 0.005 0.000 0.927 115 I N 0.198 120.772 120.570 0.007 0.000 2.761 115 I HA -0.238 3.932 4.170 -0.000 0.000 0.266 115 I C 1.493 177.615 176.117 0.008 0.000 1.239 115 I CA 1.890 63.194 61.300 0.008 0.000 1.451 115 I CB -1.082 36.922 38.000 0.007 0.000 1.096 115 I HN 0.241 nan 8.210 nan 0.000 0.465 116 S N -0.422 115.282 115.700 0.007 0.000 2.558 116 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 116 S C 0.880 175.486 174.600 0.009 0.000 0.975 116 S CA -0.147 58.058 58.200 0.007 0.000 0.912 116 S CB -0.831 62.372 63.200 0.006 0.000 0.776 116 S HN 0.456 nan 8.310 nan 0.000 0.526 117 T N 5.173 119.733 114.554 0.010 0.000 2.738 117 T HA 0.367 4.716 4.350 -0.000 0.000 0.293 117 T C -2.630 172.082 174.700 0.021 0.000 0.913 117 T CA -0.991 61.116 62.100 0.012 0.000 1.103 117 T CB 0.701 69.575 68.868 0.010 0.000 0.880 117 T HN 0.250 nan 8.240 nan 0.000 0.526 118 P HA 0.296 nan 4.420 nan 0.000 0.269 118 P C -0.753 176.589 177.300 0.070 0.000 1.209 118 P CA -0.441 62.687 63.100 0.045 0.000 0.776 118 P CB 0.419 32.149 31.700 0.050 0.000 0.876 119 C N 1.573 120.922 119.300 0.081 0.000 2.698 119 C HA 0.686 5.146 4.460 -0.000 0.000 0.309 119 C C -0.456 174.591 174.990 0.095 0.000 1.186 119 C CA -0.097 58.982 59.018 0.101 0.000 1.474 119 C CB 1.795 29.572 27.740 0.062 0.000 2.020 119 C HN 0.504 nan 8.230 nan 0.000 0.474 120 T N 2.024 116.648 114.554 0.117 0.000 3.032 120 T HA 0.494 4.844 4.350 -0.000 0.000 0.312 120 T C -0.614 174.070 174.700 -0.027 0.000 1.078 120 T CA -0.298 61.802 62.100 -0.000 0.000 1.028 120 T CB 1.749 70.537 68.868 -0.134 0.000 1.091 120 T HN 0.652 nan 8.240 nan 0.000 0.457 121 T N 4.010 118.536 114.554 -0.047 0.000 2.829 121 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 121 T C -0.442 174.212 174.700 -0.076 0.000 0.990 121 T CA -0.700 61.376 62.100 -0.040 0.000 1.028 121 T CB 1.031 69.886 68.868 -0.020 0.000 0.951 121 T HN 0.501 nan 8.240 nan 0.000 0.460 122 I N 2.970 123.498 120.570 -0.069 0.000 2.569 122 I HA 0.592 4.762 4.170 -0.000 0.000 0.296 122 I C -1.450 174.637 176.117 -0.050 0.000 1.028 122 I CA -0.867 60.383 61.300 -0.084 0.000 1.082 122 I CB 2.025 39.953 38.000 -0.120 0.000 1.264 122 I HN 0.574 nan 8.210 nan 0.000 0.429 123 N N 6.502 125.173 118.700 -0.048 0.000 2.540 123 N HA 0.310 5.050 4.740 -0.000 0.000 0.275 123 N C -1.164 174.327 175.510 -0.030 0.000 1.053 123 N CA -0.345 52.683 53.050 -0.037 0.000 0.876 123 N CB 1.065 39.529 38.487 -0.037 0.000 1.284 123 N HN 0.679 nan 8.380 nan 0.000 0.518 124 K N 4.687 125.073 120.400 -0.024 0.000 3.237 124 K HA 0.218 4.538 4.320 -0.000 0.000 0.197 124 K C -0.043 176.546 176.600 -0.018 0.000 1.133 124 K CA -0.522 55.757 56.287 -0.013 0.000 0.944 124 K CB 0.296 32.794 32.500 -0.003 0.000 0.952 124 K HN 0.377 nan 8.250 nan 0.000 0.515 128 S N 0.359 116.066 115.700 0.012 0.000 2.365 128 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 128 S C 2.039 176.645 174.600 0.009 0.000 1.039 128 S CA 2.211 60.412 58.200 0.002 0.000 1.033 128 S CB -0.385 62.811 63.200 -0.007 0.000 0.887 128 S HN 1.043 nan 8.310 nan 0.000 0.447 129 G N 0.631 109.444 108.800 0.021 0.000 2.422 129 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 129 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 129 G C 1.362 176.273 174.900 0.017 0.000 1.140 129 G CA 0.792 45.908 45.100 0.026 0.000 0.775 129 G HN 0.448 nan 8.290 nan 0.000 0.545 130 M N -0.276 119.333 119.600 0.013 0.000 2.160 130 M HA 0.151 4.631 4.480 -0.000 0.000 0.264 130 M C 2.507 178.785 176.300 -0.037 0.000 1.073 130 M CA 1.572 56.869 55.300 -0.005 0.000 1.142 130 M CB 0.011 32.619 32.600 0.013 0.000 1.358 130 M HN 0.129 nan 8.290 nan 0.000 0.422 131 K N 0.893 121.280 120.400 -0.023 0.000 2.160 131 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 131 K C 1.637 178.220 176.600 -0.028 0.000 1.047 131 K CA 1.925 58.191 56.287 -0.036 0.000 0.930 131 K CB -0.566 31.925 32.500 -0.015 0.000 0.720 131 K HN 0.473 nan 8.250 nan 0.000 0.450 132 A N 0.382 123.205 122.820 0.006 0.000 1.898 132 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 132 A C 2.167 179.800 177.584 0.081 0.000 1.181 132 A CA 1.680 53.767 52.037 0.082 0.000 0.620 132 A CB -0.603 18.454 19.000 0.095 0.000 0.819 132 A HN 0.341 nan 8.150 nan 0.000 0.442 133 I N -0.698 119.862 120.570 -0.017 0.000 2.226 133 I HA -0.312 3.857 4.170 -0.000 0.000 0.245 133 I C 2.668 178.650 176.117 -0.225 0.000 1.100 133 I CA 1.603 62.850 61.300 -0.087 0.000 1.374 133 I CB -0.491 37.459 38.000 -0.084 0.000 1.057 133 I HN 0.300 nan 8.210 nan 0.000 0.413 134 M N -0.115 119.274 119.600 -0.353 0.000 2.080 134 M HA -0.253 4.226 4.480 -0.000 0.000 0.260 134 M C 2.424 178.505 176.300 -0.366 0.000 1.068 134 M CA 2.102 56.952 55.300 -0.750 0.000 1.109 134 M CB -0.436 31.793 32.600 -0.617 0.000 1.342 134 M HN 0.225 nan 8.290 nan 0.000 0.405 135 M N -0.539 119.019 119.600 -0.070 0.000 2.236 135 M HA -0.045 4.435 4.480 -0.000 0.000 0.266 135 M C 2.470 178.925 176.300 0.258 0.000 1.070 135 M CA 1.332 56.714 55.300 0.137 0.000 1.137 135 M CB -0.418 32.278 32.600 0.161 0.000 1.378 135 M HN 0.365 nan 8.290 nan 0.000 0.426 136 A N -0.202 122.709 122.820 0.151 0.000 1.902 136 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 136 A C 2.264 179.803 177.584 -0.074 0.000 1.181 136 A CA 2.045 53.991 52.037 -0.152 0.000 0.623 136 A CB -0.823 18.030 19.000 -0.246 0.000 0.818 136 A HN 0.406 nan 8.150 nan 0.000 0.443 137 S N -0.149 115.513 115.700 -0.064 0.000 2.369 137 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 137 S C 2.122 176.775 174.600 0.087 0.000 1.043 137 S CA 1.923 60.125 58.200 0.004 0.000 1.074 137 S CB -0.460 62.719 63.200 -0.035 0.000 0.962 137 S HN 0.723 nan 8.310 nan 0.000 0.433 138 Q N 0.388 120.263 119.800 0.126 0.000 2.135 138 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 138 Q C 2.449 178.503 176.000 0.091 0.000 0.981 138 Q CA 1.536 57.428 55.803 0.149 0.000 0.856 138 Q CB -0.330 28.513 28.738 0.175 0.000 0.902 138 Q HN 0.493 nan 8.270 nan 0.000 0.425 139 S N 0.357 116.113 115.700 0.093 0.000 2.382 139 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 139 S C 1.837 176.441 174.600 0.007 0.000 1.027 139 S CA 0.862 59.115 58.200 0.087 0.000 0.991 139 S CB -0.086 63.159 63.200 0.076 0.000 0.823 139 S HN 0.300 nan 8.310 nan 0.000 0.469 140 L N 0.512 121.731 121.223 -0.007 0.000 2.109 140 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 140 L C 2.681 179.532 176.870 -0.032 0.000 1.086 140 L CA 1.049 55.876 54.840 -0.021 0.000 0.760 140 L CB -0.500 41.547 42.059 -0.019 0.000 0.910 140 L HN 0.326 nan 8.230 nan 0.000 0.437 141 M N -1.129 118.462 119.600 -0.014 0.000 2.279 141 M HA -0.188 4.291 4.480 -0.000 0.000 0.264 141 M C 2.107 178.356 176.300 -0.085 0.000 1.062 141 M CA 1.165 56.451 55.300 -0.023 0.000 1.099 141 M CB -0.530 32.082 32.600 0.021 0.000 1.394 141 M HN 0.365 nan 8.290 nan 0.000 0.426 142 C N -0.079 119.119 119.300 -0.170 0.000 2.539 142 C HA 0.220 4.680 4.460 -0.000 0.000 0.268 142 C C 1.811 176.550 174.990 -0.417 0.000 1.395 142 C CA 0.604 59.398 59.018 -0.374 0.000 1.757 142 C CB -1.045 26.267 27.740 -0.713 0.000 1.851 142 C HN 0.846 nan 8.230 nan 0.000 0.545 143 G N -0.177 108.487 108.800 -0.227 0.000 2.143 143 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 143 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 143 G C 0.310 175.198 174.900 -0.019 0.000 0.981 143 G CA 0.657 45.693 45.100 -0.107 0.000 0.665 143 G HN 0.704 nan 8.290 nan 0.000 0.528 144 H N -0.646 118.429 119.070 0.009 0.000 2.482 144 H HA 0.181 4.737 4.556 -0.000 0.000 0.286 144 H C 1.239 176.565 175.328 -0.003 0.000 1.017 144 H CA 1.121 57.174 56.048 0.009 0.000 1.322 144 H CB 0.280 30.054 29.762 0.020 0.000 1.426 144 H HN 0.359 nan 8.280 nan 0.000 0.546 145 Q N 0.222 120.079 119.800 0.094 0.000 2.456 145 Q HA 0.065 4.405 4.340 -0.000 0.000 0.283 145 Q C -0.254 175.748 176.000 0.003 0.000 1.084 145 Q CA -0.336 55.485 55.803 0.030 0.000 0.801 145 Q CB 2.099 30.831 28.738 -0.010 0.000 1.434 145 Q HN 0.353 nan 8.270 nan 0.000 0.419 146 D N -1.104 119.293 120.400 -0.005 0.000 2.422 146 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 146 D C 0.531 176.818 176.300 -0.022 0.000 1.047 146 D CA 0.236 54.229 54.000 -0.012 0.000 0.885 146 D CB 0.849 41.645 40.800 -0.006 0.000 1.035 146 D HN 0.157 nan 8.370 nan 0.000 0.502 147 V N -0.675 119.222 119.914 -0.028 0.000 2.851 147 V HA 0.669 4.789 4.120 -0.000 0.000 0.307 147 V C -1.858 174.201 176.094 -0.058 0.000 1.129 147 V CA -0.750 61.527 62.300 -0.039 0.000 0.932 147 V CB 2.038 33.845 31.823 -0.027 0.000 1.024 147 V HN 0.067 nan 8.190 nan 0.000 0.426 148 M N 4.572 124.127 119.600 -0.076 0.000 2.631 148 M HA 0.685 5.165 4.480 -0.000 0.000 0.288 148 M C -1.349 174.900 176.300 -0.084 0.000 1.260 148 M CA -0.970 54.264 55.300 -0.110 0.000 0.842 148 M CB 2.620 35.101 32.600 -0.199 0.000 1.743 148 M HN 0.495 nan 8.290 nan 0.000 0.461 149 V N 1.175 121.041 119.914 -0.080 0.000 2.483 149 V HA 0.875 4.995 4.120 -0.000 0.000 0.295 149 V C -0.434 175.628 176.094 -0.053 0.000 1.035 149 V CA -0.605 61.667 62.300 -0.047 0.000 0.896 149 V CB 1.343 33.156 31.823 -0.016 0.000 0.986 149 V HN 0.900 nan 8.190 nan 0.000 0.447 150 A N 2.998 125.802 122.820 -0.027 0.000 2.414 150 A HA 1.033 5.353 4.320 -0.000 0.000 0.306 150 A C 0.037 177.637 177.584 0.026 0.000 1.054 150 A CA 0.142 52.184 52.037 0.009 0.000 0.724 150 A CB 2.048 21.044 19.000 -0.006 0.000 1.267 150 A HN 1.355 nan 8.150 nan 0.000 0.418 151 G N -0.454 108.373 108.800 0.046 0.000 2.510 151 G HA2 0.765 4.725 3.960 -0.000 0.000 0.277 151 G HA3 0.765 4.725 3.960 -0.000 0.000 0.277 151 G C -0.344 174.582 174.900 0.043 0.000 1.223 151 G CA 0.312 45.437 45.100 0.041 0.000 0.887 151 G HN 1.989 nan 8.290 nan 0.000 0.485 152 G N -0.642 108.182 108.800 0.039 0.000 2.667 152 G HA2 0.709 4.669 3.960 -0.000 0.000 0.294 152 G HA3 0.709 4.669 3.960 -0.000 0.000 0.294 152 G C -0.862 174.058 174.900 0.032 0.000 1.467 152 G CA 0.003 45.123 45.100 0.034 0.000 0.852 152 G HN 1.501 nan 8.290 nan 0.000 0.521 153 M N -0.016 119.599 119.600 0.024 0.000 2.365 153 M HA 0.876 5.355 4.480 -0.000 0.000 0.287 153 M C -1.849 174.458 176.300 0.013 0.000 1.154 153 M CA -0.916 54.397 55.300 0.022 0.000 0.941 153 M CB 2.748 35.361 32.600 0.021 0.000 1.704 153 M HN 0.438 nan 8.290 nan 0.000 0.479 154 E N 1.044 121.253 120.200 0.014 0.000 2.335 154 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 154 E C -1.836 174.773 176.600 0.016 0.000 0.918 154 E CA -0.204 56.200 56.400 0.006 0.000 0.765 154 E CB 2.586 32.282 29.700 -0.007 0.000 1.218 154 E HN 0.694 nan 8.360 nan 0.000 0.425 155 S N 4.855 120.564 115.700 0.015 0.000 2.399 155 S HA 0.264 4.734 4.470 -0.000 0.000 0.215 155 S C 0.701 175.328 174.600 0.045 0.000 1.456 155 S CA -0.347 57.869 58.200 0.027 0.000 1.199 155 S CB 0.037 63.246 63.200 0.014 0.000 1.063 155 S HN 0.717 nan 8.310 nan 0.000 0.476 156 M N 1.687 121.337 119.600 0.082 0.000 2.213 156 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 156 M C 2.197 178.671 176.300 0.289 0.000 1.062 156 M CA 1.252 56.643 55.300 0.151 0.000 1.105 156 M CB -0.375 32.297 32.600 0.119 0.000 1.385 156 M HN 0.535 nan 8.290 nan 0.000 0.417 157 S N 0.727 116.534 115.700 0.178 0.000 2.400 157 S HA -0.128 4.341 4.470 -0.000 0.000 0.232 157 S C 1.233 175.801 174.600 -0.053 0.000 1.025 157 S CA 1.393 59.549 58.200 -0.074 0.000 0.993 157 S CB -0.470 62.650 63.200 -0.134 0.000 0.808 157 S HN 0.570 nan 8.310 nan 0.000 0.478 158 N N 0.053 118.753 118.700 0.000 0.000 2.205 158 N HA 0.178 4.918 4.740 -0.000 0.000 0.201 158 N C -0.724 174.782 175.510 -0.006 0.000 1.128 158 N CA -0.125 52.919 53.050 -0.010 0.000 0.867 158 N CB 0.733 39.215 38.487 -0.009 0.000 0.996 158 N HN 0.046 nan 8.380 nan 0.000 0.503 159 V N 3.602 123.515 119.914 -0.002 0.000 2.585 159 V HA 0.102 4.222 4.120 -0.000 0.000 0.296 159 V C -1.449 174.591 176.094 -0.090 0.000 1.035 159 V CA -0.902 61.374 62.300 -0.039 0.000 1.084 159 V CB 0.476 32.273 31.823 -0.045 0.000 0.953 159 V HN 0.159 nan 8.190 nan 0.000 0.483 160 P HA 0.321 nan 4.420 nan 0.000 0.293 160 P C -1.242 175.952 177.300 -0.177 0.000 1.304 160 P CA -0.507 62.559 63.100 -0.056 0.000 0.767 160 P CB 0.783 32.493 31.700 0.017 0.000 1.247 161 Y N -1.217 119.094 120.300 0.018 0.000 2.419 161 Y HA 0.424 4.974 4.550 -0.000 0.000 0.328 161 Y C 0.755 176.660 175.900 0.008 0.000 1.162 161 Y CA -0.558 57.552 58.100 0.016 0.000 1.174 161 Y CB 1.509 39.979 38.460 0.016 0.000 1.228 161 Y HN 0.118 nan 8.280 nan 0.000 0.473 162 V N 0.632 120.637 119.914 0.153 0.000 2.864 162 V HA 0.665 4.785 4.120 -0.000 0.000 0.314 162 V C -0.704 175.434 176.094 0.073 0.000 1.073 162 V CA -1.140 61.211 62.300 0.085 0.000 0.956 162 V CB 1.987 33.835 31.823 0.042 0.000 1.023 162 V HN 0.869 nan 8.190 nan 0.000 0.435 163 M N 3.381 123.010 119.600 0.047 0.000 2.326 163 M HA 0.564 5.044 4.480 -0.000 0.000 0.306 163 M C -0.785 175.529 176.300 0.022 0.000 1.054 163 M CA -0.536 54.783 55.300 0.031 0.000 0.922 163 M CB 1.754 34.368 32.600 0.023 0.000 1.632 163 M HN 0.894 nan 8.290 nan 0.000 0.436 164 N N 3.648 122.359 118.700 0.018 0.000 2.395 164 N HA 0.046 4.786 4.740 -0.000 0.000 0.246 164 N C -0.504 175.013 175.510 0.012 0.000 1.246 164 N CA 0.132 53.190 53.050 0.013 0.000 0.879 164 N CB 0.434 38.928 38.487 0.012 0.000 1.098 164 N HN 0.642 nan 8.380 nan 0.000 0.444 165 R N 0.296 120.803 120.500 0.010 0.000 2.539 165 R HA 0.480 4.820 4.340 -0.000 0.000 0.275 165 R C 0.461 176.767 176.300 0.009 0.000 1.077 165 R CA 0.182 56.287 56.100 0.009 0.000 1.097 165 R CB 0.116 30.420 30.300 0.008 0.000 1.018 165 R HN 0.704 nan 8.270 nan 0.000 0.483 166 G N 1.102 109.908 108.800 0.010 0.000 2.362 166 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.517 166 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.517 166 G C -1.300 173.607 174.900 0.012 0.000 1.256 166 G CA -0.515 44.592 45.100 0.011 0.000 1.027 166 G HN 0.611 nan 8.290 nan 0.000 0.491 167 S N 0.889 116.598 115.700 0.015 0.000 2.528 167 S HA 0.523 4.993 4.470 -0.000 0.000 0.277 167 S C 0.982 175.595 174.600 0.021 0.000 1.297 167 S CA 0.458 58.669 58.200 0.019 0.000 1.052 167 S CB 0.803 64.017 63.200 0.023 0.000 0.917 167 S HN 1.588 nan 8.310 nan 0.000 0.492 168 T N 2.859 117.424 114.554 0.019 0.000 2.792 168 T HA 0.217 4.567 4.350 -0.000 0.000 0.286 168 T C -2.440 172.277 174.700 0.029 0.000 0.970 168 T CA -1.263 60.846 62.100 0.016 0.000 1.187 168 T CB -0.596 68.278 68.868 0.009 0.000 0.915 168 T HN 0.228 nan 8.240 nan 0.000 0.529 169 P HA 0.166 nan 4.420 nan 0.000 0.275 169 P C -0.471 176.862 177.300 0.055 0.000 1.227 169 P CA -0.755 62.377 63.100 0.053 0.000 0.781 169 P CB 0.232 31.955 31.700 0.038 0.000 0.906 170 Y N 1.973 122.274 120.300 0.001 0.000 2.712 170 Y HA 0.236 4.786 4.550 -0.000 0.000 0.333 170 Y C 1.658 177.559 175.900 0.001 0.000 1.225 170 Y CA 1.992 60.093 58.100 0.001 0.000 1.499 170 Y CB -0.138 38.322 38.460 0.001 0.000 1.288 170 Y HN 0.813 nan 8.280 nan 0.000 0.575 171 G N 2.174 110.481 108.800 -0.822 0.000 2.195 171 G HA2 0.112 4.072 3.960 -0.000 0.000 0.246 171 G HA3 0.112 4.072 3.960 -0.000 0.000 0.246 171 G C 0.515 175.274 174.900 -0.235 0.000 0.984 171 G CA 0.182 44.978 45.100 -0.507 0.000 0.633 171 G HN 2.188 nan 8.290 nan 0.000 0.525 172 G N -2.430 106.265 108.800 -0.176 0.000 2.497 172 G HA2 0.511 4.471 3.960 -0.000 0.000 0.686 172 G HA3 0.511 4.471 3.960 -0.000 0.000 0.686 172 G C -0.496 174.371 174.900 -0.055 0.000 1.288 172 G CA 0.135 45.173 45.100 -0.104 0.000 0.899 172 G HN 1.925 nan 8.290 nan 0.000 0.608 173 V N -2.242 117.647 119.914 -0.040 0.000 2.925 173 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 173 V C -0.158 175.926 176.094 -0.017 0.000 1.104 173 V CA -1.184 61.104 62.300 -0.020 0.000 0.954 173 V CB 1.907 33.724 31.823 -0.010 0.000 1.022 173 V HN 1.212 nan 8.190 nan 0.000 0.427 174 K N 3.088 123.485 120.400 -0.004 0.000 2.267 174 K HA 0.572 4.892 4.320 -0.000 0.000 0.282 174 K C -0.975 175.638 176.600 0.020 0.000 1.078 174 K CA -0.307 55.982 56.287 0.004 0.000 0.903 174 K CB 0.701 33.209 32.500 0.013 0.000 1.111 174 K HN 0.675 nan 8.250 nan 0.000 0.475 175 L N 4.300 125.533 121.223 0.017 0.000 2.433 175 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 175 L C 0.422 177.371 176.870 0.133 0.000 1.128 175 L CA 0.637 55.511 54.840 0.056 0.000 0.875 175 L CB 0.372 42.444 42.059 0.022 0.000 1.171 175 L HN 0.681 nan 8.230 nan 0.000 0.463 176 E N 1.990 122.268 120.200 0.129 0.000 2.366 176 E HA 0.039 4.389 4.350 -0.000 0.000 0.266 176 E C -0.545 176.165 176.600 0.184 0.000 1.051 176 E CA -0.428 56.053 56.400 0.135 0.000 0.884 176 E CB 0.771 30.511 29.700 0.066 0.000 1.006 176 E HN 0.392 nan 8.360 nan 0.000 0.417 177 D N 3.035 123.514 120.400 0.132 0.000 2.280 177 D HA 0.052 4.691 4.640 -0.000 0.000 0.243 177 D C 0.791 177.028 176.300 -0.106 0.000 1.129 177 D CA -0.042 53.916 54.000 -0.070 0.000 0.848 177 D CB 1.019 41.810 40.800 -0.016 0.000 1.107 177 D HN 0.427 nan 8.370 nan 0.000 0.471 178 L N 3.986 125.112 121.223 -0.162 0.000 2.201 178 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 178 L C 2.191 178.996 176.870 -0.109 0.000 1.105 178 L CA 0.478 55.255 54.840 -0.105 0.000 0.775 178 L CB -0.107 41.898 42.059 -0.090 0.000 0.913 178 L HN 0.555 nan 8.230 nan 0.000 0.440 179 I N -0.897 119.595 120.570 -0.131 0.000 2.142 179 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 179 I C 2.446 178.493 176.117 -0.116 0.000 1.078 179 I CA 1.219 62.443 61.300 -0.126 0.000 1.343 179 I CB -0.364 37.554 38.000 -0.136 0.000 1.046 179 I HN -0.003 nan 8.210 nan 0.000 0.405 180 V N 1.073 120.940 119.914 -0.079 0.000 2.307 180 V HA -0.285 3.834 4.120 -0.000 0.000 0.245 180 V C 2.494 178.547 176.094 -0.069 0.000 1.045 180 V CA 2.260 64.531 62.300 -0.049 0.000 1.024 180 V CB -0.675 31.164 31.823 0.028 0.000 0.651 180 V HN 0.427 nan 8.190 nan 0.000 0.449 181 K N -0.208 120.157 120.400 -0.058 0.000 2.116 181 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 181 K C 1.532 178.085 176.600 -0.079 0.000 1.052 181 K CA 1.783 58.037 56.287 -0.055 0.000 0.952 181 K CB -0.064 32.417 32.500 -0.032 0.000 0.729 181 K HN 0.393 nan 8.250 nan 0.000 0.446 182 D N -0.985 119.362 120.400 -0.087 0.000 2.380 182 D HA 0.106 4.746 4.640 -0.000 0.000 0.212 182 D C 1.608 177.839 176.300 -0.116 0.000 1.021 182 D CA 0.827 54.772 54.000 -0.092 0.000 0.884 182 D CB 0.317 41.072 40.800 -0.075 0.000 1.001 182 D HN 0.369 nan 8.370 nan 0.000 0.506 183 G N 0.465 109.186 108.800 -0.133 0.000 2.439 183 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.212 183 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.212 183 G C 1.314 176.086 174.900 -0.213 0.000 1.199 183 G CA 0.196 45.196 45.100 -0.166 0.000 0.807 183 G HN 0.220 nan 8.290 nan 0.000 0.537 184 L N 0.766 121.843 121.223 -0.244 0.000 2.766 184 L HA 0.279 4.619 4.340 -0.000 0.000 0.242 184 L C -0.025 176.591 176.870 -0.424 0.000 1.136 184 L CA -0.014 54.590 54.840 -0.394 0.000 0.933 184 L CB 0.891 42.638 42.059 -0.521 0.000 1.241 184 L HN -0.028 nan 8.230 nan 0.000 0.522 185 T N -0.333 114.077 114.554 -0.241 0.000 2.758 185 T HA 0.178 4.528 4.350 -0.000 0.000 0.285 185 T C -0.517 174.104 174.700 -0.131 0.000 0.981 185 T CA -0.426 61.580 62.100 -0.156 0.000 0.965 185 T CB 1.851 70.666 68.868 -0.089 0.000 0.927 185 T HN -0.016 nan 8.240 nan 0.000 0.448 186 D N 2.297 122.647 120.400 -0.083 0.000 2.390 186 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 186 D C 1.163 177.375 176.300 -0.146 0.000 1.144 186 D CA -0.230 53.732 54.000 -0.063 0.000 0.880 186 D CB 0.909 41.747 40.800 0.063 0.000 1.182 186 D HN 0.164 nan 8.370 nan 0.000 0.451 187 V N 3.829 123.521 119.914 -0.369 0.000 2.453 187 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 187 V C 1.168 176.973 176.094 -0.482 0.000 1.048 187 V CA 1.449 63.424 62.300 -0.543 0.000 1.049 187 V CB -0.839 30.483 31.823 -0.835 0.000 0.672 187 V HN 0.675 nan 8.190 nan 0.000 0.457 188 Y N 0.161 120.470 120.300 0.015 0.000 2.397 188 Y HA 0.078 4.628 4.550 -0.000 0.000 0.292 188 Y C 2.134 178.046 175.900 0.021 0.000 1.115 188 Y CA 0.962 59.072 58.100 0.018 0.000 1.208 188 Y CB -0.564 37.908 38.460 0.020 0.000 1.046 188 Y HN 0.291 nan 8.280 nan 0.000 0.552 189 N N 0.058 118.845 118.700 0.145 0.000 2.299 189 N HA 0.024 4.764 4.740 -0.000 0.000 0.187 189 N C -0.256 175.288 175.510 0.057 0.000 1.099 189 N CA 0.086 53.196 53.050 0.100 0.000 0.867 189 N CB 0.120 38.671 38.487 0.107 0.000 0.974 189 N HN -0.023 nan 8.380 nan 0.000 0.477 190 K N 0.553 120.966 120.400 0.023 0.000 3.077 190 K HA -0.191 4.129 4.320 -0.000 0.000 0.264 190 K C -0.430 176.193 176.600 0.039 0.000 1.008 190 K CA 0.708 57.002 56.287 0.012 0.000 0.740 190 K CB -2.301 30.208 32.500 0.015 0.000 1.273 190 K HN 0.507 nan 8.250 nan 0.000 0.477 191 I N -4.383 116.218 120.570 0.053 0.000 3.264 191 I HA 0.434 4.604 4.170 -0.000 0.000 0.315 191 I C 0.360 176.541 176.117 0.108 0.000 1.154 191 I CA -1.298 60.058 61.300 0.093 0.000 0.962 191 I CB 1.900 39.956 38.000 0.093 0.000 1.265 191 I HN -0.020 nan 8.210 nan 0.000 0.463 192 H N 2.956 122.055 119.070 0.049 0.000 2.629 192 H HA 0.241 4.797 4.556 -0.000 0.000 0.357 192 H C 0.734 176.048 175.328 -0.024 0.000 1.121 192 H CA -0.231 55.831 56.048 0.024 0.000 1.406 192 H CB 1.550 31.366 29.762 0.089 0.000 1.456 192 H HN 0.669 nan 8.280 nan 0.000 0.579 193 M N 3.331 122.886 119.600 -0.075 0.000 2.113 193 M HA -0.183 4.296 4.480 -0.000 0.000 0.255 193 M C 2.375 178.753 176.300 0.131 0.000 1.073 193 M CA 1.900 57.290 55.300 0.149 0.000 1.091 193 M CB -1.840 30.809 32.600 0.081 0.000 1.309 193 M HN 0.823 nan 8.290 nan 0.000 0.407 194 G N -0.833 107.941 108.800 -0.043 0.000 2.475 194 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 194 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 194 G C 1.700 176.250 174.900 -0.583 0.000 1.125 194 G CA 1.400 45.891 45.100 -1.015 0.000 0.755 194 G HN 0.534 nan 8.290 nan 0.000 0.565 195 S N -0.810 114.760 115.700 -0.217 0.000 2.470 195 S HA -0.060 4.409 4.470 -0.000 0.000 0.225 195 S C 2.327 176.882 174.600 -0.074 0.000 1.006 195 S CA 0.724 58.896 58.200 -0.048 0.000 0.934 195 S CB -0.130 63.114 63.200 0.073 0.000 0.778 195 S HN 0.562 nan 8.310 nan 0.000 0.517 196 C N 1.759 121.019 119.300 -0.066 0.000 2.486 196 C HA 0.169 4.628 4.460 -0.000 0.000 0.279 196 C C 3.026 177.821 174.990 -0.324 0.000 1.302 196 C CA 0.245 59.201 59.018 -0.104 0.000 1.720 196 C CB -1.442 26.355 27.740 0.096 0.000 2.030 196 C HN 0.653 nan 8.230 nan 0.000 0.490 197 A N 0.984 123.520 122.820 -0.474 0.000 1.948 197 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 197 A C 2.105 179.468 177.584 -0.367 0.000 1.177 197 A CA 1.766 53.442 52.037 -0.601 0.000 0.636 197 A CB -0.460 17.874 19.000 -1.110 0.000 0.815 197 A HN 0.620 nan 8.150 nan 0.000 0.449 198 E N -0.115 119.922 120.200 -0.272 0.000 2.077 198 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 198 E C 1.860 178.389 176.600 -0.118 0.000 0.989 198 E CA 1.019 57.333 56.400 -0.143 0.000 0.800 198 E CB -0.504 29.156 29.700 -0.067 0.000 0.746 198 E HN 0.739 nan 8.360 nan 0.000 0.452 199 N N 0.555 119.181 118.700 -0.124 0.000 2.289 199 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 199 N C 1.443 176.883 175.510 -0.117 0.000 1.016 199 N CA 1.099 54.091 53.050 -0.098 0.000 0.872 199 N CB 0.165 38.604 38.487 -0.080 0.000 0.973 199 N HN 0.029 nan 8.380 nan 0.000 0.433 200 T N -0.119 114.332 114.554 -0.172 0.000 3.035 200 T HA 0.199 4.549 4.350 -0.000 0.000 0.259 200 T C 1.771 176.392 174.700 -0.132 0.000 1.078 200 T CA 0.695 62.693 62.100 -0.169 0.000 1.132 200 T CB -0.050 68.671 68.868 -0.245 0.000 0.900 200 T HN 0.373 nan 8.240 nan 0.000 0.480 201 A N 1.463 124.206 122.820 -0.128 0.000 1.930 201 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 201 A C 2.189 179.735 177.584 -0.065 0.000 1.175 201 A CA 1.519 53.501 52.037 -0.091 0.000 0.627 201 A CB -0.362 18.589 19.000 -0.081 0.000 0.815 201 A HN 0.406 nan 8.150 nan 0.000 0.443 202 K N -0.092 120.271 120.400 -0.062 0.000 2.025 202 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 202 K C 2.003 178.578 176.600 -0.042 0.000 1.049 202 K CA 1.537 57.798 56.287 -0.044 0.000 0.933 202 K CB -0.153 32.324 32.500 -0.039 0.000 0.714 202 K HN 0.405 nan 8.250 nan 0.000 0.438 203 K N 0.159 120.528 120.400 -0.052 0.000 2.097 203 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 203 K C 1.518 178.091 176.600 -0.044 0.000 1.049 203 K CA 0.996 57.256 56.287 -0.046 0.000 0.933 203 K CB 0.110 32.579 32.500 -0.052 0.000 0.717 203 K HN 0.201 nan 8.250 nan 0.000 0.442 204 L N 0.367 121.558 121.223 -0.054 0.000 2.857 204 L HA 0.136 4.476 4.340 -0.000 0.000 0.249 204 L C -0.494 176.350 176.870 -0.044 0.000 1.172 204 L CA -0.310 54.499 54.840 -0.052 0.000 0.980 204 L CB -0.136 41.883 42.059 -0.068 0.000 1.299 204 L HN 0.197 nan 8.230 nan 0.000 0.535 205 N N 1.727 120.404 118.700 -0.038 0.000 2.671 205 N HA -0.189 4.551 4.740 -0.000 0.000 0.261 205 N C -0.812 174.681 175.510 -0.029 0.000 1.053 205 N CA 0.612 53.645 53.050 -0.029 0.000 0.732 205 N CB -0.857 37.617 38.487 -0.023 0.000 0.887 205 N HN 0.325 nan 8.380 nan 0.000 0.546 206 I N -0.204 120.346 120.570 -0.034 0.000 2.390 206 I HA 0.539 4.709 4.170 -0.000 0.000 0.283 206 I C 0.701 176.807 176.117 -0.017 0.000 1.016 206 I CA -0.862 60.420 61.300 -0.030 0.000 1.151 206 I CB 1.379 39.350 38.000 -0.048 0.000 1.293 206 I HN 0.224 nan 8.210 nan 0.000 0.458 207 A N 4.804 127.622 122.820 -0.003 0.000 2.286 207 A HA 0.460 4.780 4.320 -0.000 0.000 0.286 207 A C 1.351 178.948 177.584 0.021 0.000 1.097 207 A CA -0.508 51.533 52.037 0.006 0.000 0.821 207 A CB 0.728 19.732 19.000 0.008 0.000 1.076 207 A HN 0.839 nan 8.150 nan 0.000 0.490 208 R N 0.825 121.341 120.500 0.026 0.000 2.174 208 R HA -0.220 4.120 4.340 -0.000 0.000 0.253 208 R C 1.440 177.770 176.300 0.051 0.000 1.165 208 R CA 2.664 58.789 56.100 0.042 0.000 0.984 208 R CB -0.600 29.722 30.300 0.038 0.000 0.873 208 R HN 0.824 nan 8.270 nan 0.000 0.456 209 N N -0.106 118.618 118.700 0.040 0.000 2.106 209 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 209 N C 1.275 176.816 175.510 0.053 0.000 1.029 209 N CA 1.677 54.752 53.050 0.041 0.000 0.848 209 N CB -0.101 38.403 38.487 0.028 0.000 1.007 209 N HN 0.337 nan 8.380 nan 0.000 0.423 210 E N 0.374 120.604 120.200 0.050 0.000 2.047 210 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 210 E C 2.060 178.724 176.600 0.106 0.000 0.987 210 E CA 1.062 57.501 56.400 0.065 0.000 0.799 210 E CB -0.169 29.556 29.700 0.043 0.000 0.752 210 E HN 0.461 nan 8.360 nan 0.000 0.449 211 Q N 0.475 120.331 119.800 0.094 0.000 2.096 211 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 211 Q C 1.587 177.693 176.000 0.177 0.000 0.982 211 Q CA 1.480 57.359 55.803 0.126 0.000 0.850 211 Q CB -0.207 28.590 28.738 0.099 0.000 0.901 211 Q HN 0.283 nan 8.270 nan 0.000 0.422 212 D N 0.433 120.916 120.400 0.138 0.000 2.117 212 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 212 D C 1.803 178.183 176.300 0.133 0.000 0.987 212 D CA 1.363 55.447 54.000 0.140 0.000 0.829 212 D CB -0.230 40.630 40.800 0.101 0.000 0.961 212 D HN 0.275 nan 8.370 nan 0.000 0.460 213 A N 0.019 122.902 122.820 0.106 0.000 1.858 213 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 213 A C 2.224 179.857 177.584 0.081 0.000 1.190 213 A CA 1.407 53.483 52.037 0.066 0.000 0.617 213 A CB -1.271 17.759 19.000 0.050 0.000 0.827 213 A HN 0.353 nan 8.150 nan 0.000 0.443 214 Y N 0.669 120.995 120.300 0.043 0.000 2.114 214 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 214 Y C 2.683 178.631 175.900 0.081 0.000 1.165 214 Y CA 1.763 59.893 58.100 0.049 0.000 1.148 214 Y CB -0.416 38.071 38.460 0.044 0.000 0.972 214 Y HN 0.347 nan 8.280 nan 0.000 0.504 215 A N 0.599 123.612 122.820 0.322 0.000 1.851 215 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 215 A C 2.160 179.942 177.584 0.330 0.000 1.195 215 A CA 2.325 54.556 52.037 0.322 0.000 0.622 215 A CB -1.455 17.761 19.000 0.360 0.000 0.831 215 A HN 0.737 nan 8.150 nan 0.000 0.444 216 I N -0.237 120.477 120.570 0.239 0.000 2.493 216 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 216 I C 1.871 178.016 176.117 0.046 0.000 1.160 216 I CA 2.200 63.603 61.300 0.170 0.000 1.445 216 I CB -0.732 37.150 38.000 -0.197 0.000 1.086 216 I HN 0.490 nan 8.210 nan 0.000 0.433 217 N N 1.036 119.706 118.700 -0.050 0.000 2.036 217 N HA -0.326 4.413 4.740 -0.000 0.000 0.195 217 N C 2.036 177.476 175.510 -0.116 0.000 1.037 217 N CA 2.325 55.291 53.050 -0.139 0.000 0.855 217 N CB -0.295 38.027 38.487 -0.274 0.000 1.033 217 N HN 0.595 nan 8.380 nan 0.000 0.423 218 S N -0.508 115.094 115.700 -0.163 0.000 2.356 218 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 218 S C 1.943 176.548 174.600 0.009 0.000 1.032 218 S CA 0.976 59.100 58.200 -0.128 0.000 1.005 218 S CB -0.688 62.431 63.200 -0.135 0.000 0.867 218 S HN 0.480 nan 8.310 nan 0.000 0.449 219 Y N 2.099 122.478 120.300 0.131 0.000 2.207 219 Y HA -0.088 4.462 4.550 -0.000 0.000 0.287 219 Y C 2.997 179.048 175.900 0.252 0.000 1.156 219 Y CA 1.805 60.051 58.100 0.244 0.000 1.182 219 Y CB -1.065 37.616 38.460 0.368 0.000 0.979 219 Y HN 0.325 nan 8.280 nan 0.000 0.521 220 T N -0.506 114.239 114.554 0.319 0.000 2.737 220 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 220 T C 1.927 176.714 174.700 0.145 0.000 1.038 220 T CA 1.481 63.711 62.100 0.215 0.000 1.144 220 T CB -0.181 68.731 68.868 0.073 0.000 0.866 220 T HN 0.256 nan 8.240 nan 0.000 0.434 221 R N 0.983 121.534 120.500 0.084 0.000 2.075 221 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 221 R C 2.977 179.322 176.300 0.076 0.000 1.126 221 R CA 1.316 57.446 56.100 0.050 0.000 0.963 221 R CB -0.375 29.930 30.300 0.009 0.000 0.858 221 R HN 0.207 nan 8.270 nan 0.000 0.435 222 S N 0.854 116.610 115.700 0.093 0.000 2.353 222 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 222 S C 1.765 176.359 174.600 -0.011 0.000 1.035 222 S CA 1.361 59.606 58.200 0.074 0.000 1.025 222 S CB -0.170 63.055 63.200 0.041 0.000 0.902 222 S HN 0.294 nan 8.310 nan 0.000 0.440 223 K N 1.244 121.688 120.400 0.073 0.000 1.987 223 K HA -0.186 4.133 4.320 -0.000 0.000 0.216 223 K C 2.324 179.017 176.600 0.156 0.000 1.051 223 K CA 1.445 57.835 56.287 0.172 0.000 0.942 223 K CB -0.509 32.187 32.500 0.327 0.000 0.722 223 K HN 0.284 nan 8.250 nan 0.000 0.444 224 A N 0.974 123.871 122.820 0.127 0.000 1.884 224 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 224 A C 2.353 179.967 177.584 0.049 0.000 1.197 224 A CA 2.596 54.683 52.037 0.084 0.000 0.637 224 A CB -1.096 17.936 19.000 0.054 0.000 0.827 224 A HN 0.574 nan 8.150 nan 0.000 0.450 225 A N -2.269 120.561 122.820 0.017 0.000 1.930 225 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 225 A C 1.976 179.489 177.584 -0.120 0.000 1.175 225 A CA 1.313 53.270 52.037 -0.133 0.000 0.627 225 A CB -0.757 18.094 19.000 -0.248 0.000 0.815 225 A HN 0.755 nan 8.150 nan 0.000 0.443 226 W N 0.615 121.947 121.300 0.053 0.000 2.407 226 W HA -0.074 4.586 4.660 -0.000 0.000 0.305 226 W C 2.394 178.955 176.519 0.071 0.000 1.196 226 W CA 1.037 58.447 57.345 0.108 0.000 1.311 226 W CB -0.009 29.426 29.460 -0.041 0.000 1.135 226 W HN 0.360 nan 8.180 nan 0.000 0.514 227 E N 0.206 120.577 120.200 0.285 0.000 2.065 227 E HA -0.295 4.055 4.350 -0.000 0.000 0.201 227 E C 2.184 178.847 176.600 0.105 0.000 1.016 227 E CA 1.768 58.276 56.400 0.180 0.000 0.818 227 E CB -1.169 28.615 29.700 0.139 0.000 0.749 227 E HN 0.306 nan 8.360 nan 0.000 0.453 228 A N 0.353 123.200 122.820 0.045 0.000 2.125 228 A HA 0.072 4.391 4.320 -0.000 0.000 0.219 228 A C 1.931 179.487 177.584 -0.046 0.000 1.156 228 A CA 1.610 53.637 52.037 -0.017 0.000 0.671 228 A CB -0.531 18.430 19.000 -0.064 0.000 0.794 228 A HN 0.429 nan 8.150 nan 0.000 0.459 229 G N -1.051 107.725 108.800 -0.040 0.000 2.132 229 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.234 229 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.234 229 G C 0.797 175.574 174.900 -0.205 0.000 0.989 229 G CA 0.574 45.636 45.100 -0.062 0.000 0.676 229 G HN 0.453 nan 8.290 nan 0.000 0.522 230 K N -0.686 119.482 120.400 -0.387 0.000 2.360 230 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 230 K C 1.253 177.429 176.600 -0.707 0.000 1.046 230 K CA 1.088 57.014 56.287 -0.602 0.000 0.945 230 K CB -0.125 31.848 32.500 -0.878 0.000 0.750 230 K HN 0.581 nan 8.250 nan 0.000 0.464 231 F N -0.694 118.956 119.950 -0.499 0.000 2.668 231 F HA 0.201 4.728 4.527 -0.000 0.000 0.301 231 F C 1.886 177.444 175.800 -0.404 0.000 1.106 231 F CA -0.560 57.079 58.000 -0.601 0.000 1.289 231 F CB 0.614 38.825 39.000 -1.316 0.000 1.006 231 F HN -0.033 nan 8.300 nan 0.000 0.535 232 G N 0.170 108.876 108.800 -0.156 0.000 2.448 232 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.218 232 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.218 232 G C 1.541 176.387 174.900 -0.089 0.000 1.135 232 G CA 0.623 45.684 45.100 -0.065 0.000 0.784 232 G HN 0.188 nan 8.290 nan 0.000 0.543 233 N N 0.732 119.317 118.700 -0.191 0.000 2.368 233 N HA 0.001 4.741 4.740 -0.000 0.000 0.176 233 N C 2.214 177.472 175.510 -0.420 0.000 1.021 233 N CA 1.274 54.148 53.050 -0.293 0.000 0.888 233 N CB -0.074 38.188 38.487 -0.375 0.000 0.995 233 N HN 0.727 nan 8.380 nan 0.000 0.437 234 E N 0.376 120.318 120.200 -0.429 0.000 2.057 234 E HA 0.049 4.399 4.350 -0.000 0.000 0.190 234 E C 0.163 176.747 176.600 -0.027 0.000 0.969 234 E CA 0.275 56.535 56.400 -0.233 0.000 0.812 234 E CB -0.210 29.456 29.700 -0.056 0.000 0.777 234 E HN -0.191 nan 8.360 nan 0.000 0.455 235 V N 4.548 124.475 119.914 0.021 0.000 2.529 235 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 235 V C 0.619 176.769 176.094 0.093 0.000 1.028 235 V CA -0.012 62.348 62.300 0.100 0.000 1.074 235 V CB 0.009 31.971 31.823 0.232 0.000 0.958 235 V HN 0.262 nan 8.190 nan 0.000 0.481 236 I N 4.104 124.724 120.570 0.083 0.000 2.412 236 I HA 0.688 4.858 4.170 -0.000 0.000 0.296 236 I C -2.630 173.533 176.117 0.077 0.000 0.987 236 I CA -2.652 58.691 61.300 0.071 0.000 1.180 236 I CB 1.992 40.022 38.000 0.050 0.000 1.340 236 I HN 0.353 nan 8.210 nan 0.000 0.455 237 P HA 0.348 nan 4.420 nan 0.000 0.279 237 P C -0.837 176.487 177.300 0.040 0.000 1.252 237 P CA -0.440 62.696 63.100 0.060 0.000 0.811 237 P CB 1.465 33.199 31.700 0.056 0.000 1.035 238 V N 1.449 121.380 119.914 0.029 0.000 2.495 238 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 238 V C -0.044 176.056 176.094 0.011 0.000 1.031 238 V CA -0.316 61.995 62.300 0.019 0.000 0.871 238 V CB 1.774 33.607 31.823 0.016 0.000 0.988 238 V HN 0.484 nan 8.190 nan 0.000 0.432 239 T N 4.273 118.832 114.554 0.009 0.000 2.770 239 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 239 T C -0.196 174.505 174.700 0.001 0.000 0.997 239 T CA -0.339 61.763 62.100 0.005 0.000 0.949 239 T CB 1.130 70.002 68.868 0.006 0.000 0.941 239 T HN 0.695 nan 8.240 nan 0.000 0.457 240 V N 2.296 122.207 119.914 -0.004 0.000 2.383 240 V HA 0.774 4.894 4.120 -0.000 0.000 0.275 240 V C -0.186 175.903 176.094 -0.008 0.000 1.036 240 V CA -0.504 61.791 62.300 -0.007 0.000 0.889 240 V CB 0.731 32.547 31.823 -0.012 0.000 0.985 240 V HN 0.811 nan 8.190 nan 0.000 0.459 241 T N 4.958 119.508 114.554 -0.007 0.000 2.841 241 T HA 0.809 5.159 4.350 -0.000 0.000 0.283 241 T C -0.089 174.606 174.700 -0.008 0.000 1.000 241 T CA -0.543 61.553 62.100 -0.007 0.000 0.977 241 T CB 1.594 70.459 68.868 -0.004 0.000 0.979 241 T HN 1.050 nan 8.240 nan 0.000 0.446 251 K N 2.612 122.995 120.400 -0.029 0.000 2.412 251 K HA 0.409 4.729 4.320 -0.000 0.000 0.202 251 K C 0.291 176.883 176.600 -0.012 0.000 1.102 251 K CA 0.920 57.217 56.287 0.016 0.000 1.027 251 K CB 0.741 33.260 32.500 0.032 0.000 0.931 251 K HN 0.815 nan 8.250 nan 0.000 0.557 252 E N 0.253 120.331 120.200 -0.203 0.000 2.383 252 E HA 0.247 4.597 4.350 -0.000 0.000 0.275 252 E C -1.279 175.039 176.600 -0.471 0.000 0.918 252 E CA -0.825 55.174 56.400 -0.669 0.000 0.764 252 E CB 1.093 30.367 29.700 -0.709 0.000 1.252 252 E HN -0.018 nan 8.360 nan 0.000 0.449 253 D N 1.738 121.810 120.400 -0.548 0.000 2.449 253 D HA -0.056 4.584 4.640 -0.000 0.000 0.236 253 D C 0.826 177.012 176.300 -0.189 0.000 1.149 253 D CA 0.644 54.548 54.000 -0.160 0.000 0.878 253 D CB 0.922 41.761 40.800 0.064 0.000 1.198 253 D HN 0.570 nan 8.370 nan 0.000 0.446 254 E N 0.813 120.939 120.200 -0.124 0.000 2.340 254 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 254 E C 1.166 177.656 176.600 -0.183 0.000 0.961 254 E CA 0.048 56.333 56.400 -0.192 0.000 0.905 254 E CB 0.056 29.677 29.700 -0.132 0.000 0.884 254 E HN 0.250 nan 8.360 nan 0.000 0.491 255 E N 1.005 121.183 120.200 -0.038 0.000 2.150 255 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 255 E C 1.783 178.456 176.600 0.122 0.000 0.985 255 E CA 1.533 57.960 56.400 0.045 0.000 0.814 255 E CB -0.403 29.353 29.700 0.093 0.000 0.752 255 E HN 0.671 nan 8.360 nan 0.000 0.466 256 Y N -0.456 119.895 120.300 0.086 0.000 2.352 256 Y HA 0.088 4.638 4.550 -0.000 0.000 0.292 256 Y C 1.459 177.479 175.900 0.200 0.000 1.136 256 Y CA 0.868 59.098 58.100 0.216 0.000 1.227 256 Y CB -0.263 38.286 38.460 0.149 0.000 0.991 256 Y HN -0.148 nan 8.280 nan 0.000 0.545 257 K N 0.333 120.422 120.400 -0.517 0.000 2.486 257 K HA 0.009 4.329 4.320 -0.000 0.000 0.194 257 K C 0.715 177.190 176.600 -0.208 0.000 1.033 257 K CA 0.329 56.384 56.287 -0.386 0.000 1.004 257 K CB 0.008 32.190 32.500 -0.530 0.000 0.798 257 K HN 0.037 nan 8.250 nan 0.000 0.495 258 R N 1.206 121.641 120.500 -0.109 0.000 4.609 258 R HA 0.150 4.490 4.340 -0.000 0.000 0.235 258 R C -1.061 175.150 176.300 -0.148 0.000 1.836 258 R CA -0.047 56.005 56.100 -0.080 0.000 1.564 258 R CB 0.105 30.411 30.300 0.009 0.000 1.382 258 R HN -0.095 nan 8.270 nan 0.000 0.776 259 V N -0.137 119.600 119.914 -0.296 0.000 2.876 259 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 259 V C -1.549 174.252 176.094 -0.488 0.000 1.085 259 V CA -0.785 61.194 62.300 -0.535 0.000 0.945 259 V CB 2.385 33.669 31.823 -0.899 0.000 1.017 259 V HN 0.278 nan 8.190 nan 0.000 0.428 260 D N 4.556 124.706 120.400 -0.416 0.000 2.402 260 D HA 0.294 4.934 4.640 -0.000 0.000 0.252 260 D C 0.545 176.747 176.300 -0.164 0.000 1.294 260 D CA -0.309 53.512 54.000 -0.299 0.000 0.948 260 D CB 1.005 41.712 40.800 -0.155 0.000 1.202 260 D HN 0.460 nan 8.370 nan 0.000 0.561 261 F N 1.212 121.108 119.950 -0.089 0.000 2.216 261 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 261 F C 2.593 178.374 175.800 -0.033 0.000 1.085 261 F CA 0.778 58.742 58.000 -0.060 0.000 1.326 261 F CB 0.180 39.159 39.000 -0.035 0.000 1.027 261 F HN 0.321 nan 8.300 nan 0.000 0.497 262 S N 0.034 115.813 115.700 0.131 0.000 2.406 262 S HA -0.126 4.343 4.470 -0.000 0.000 0.228 262 S C 1.665 176.293 174.600 0.047 0.000 1.020 262 S CA 0.640 58.885 58.200 0.075 0.000 0.965 262 S CB -0.338 62.888 63.200 0.044 0.000 0.798 262 S HN 0.378 nan 8.310 nan 0.000 0.488 263 K N 1.002 121.418 120.400 0.028 0.000 2.155 263 K HA 0.080 4.399 4.320 -0.000 0.000 0.203 263 K C 2.047 178.667 176.600 0.033 0.000 1.052 263 K CA 0.910 57.207 56.287 0.016 0.000 0.948 263 K CB -0.539 31.955 32.500 -0.009 0.000 0.728 263 K HN 0.235 nan 8.250 nan 0.000 0.448 264 V N 1.907 121.855 119.914 0.056 0.000 2.233 264 V HA -0.246 3.874 4.120 -0.000 0.000 0.252 264 V C -0.999 175.135 176.094 0.066 0.000 1.063 264 V CA 2.062 64.407 62.300 0.076 0.000 1.032 264 V CB -1.372 30.522 31.823 0.118 0.000 0.645 264 V HN 0.266 nan 8.190 nan 0.000 0.446 265 P HA -0.033 nan 4.420 nan 0.000 0.233 265 P C 0.460 177.782 177.300 0.036 0.000 1.167 265 P CA 1.031 64.159 63.100 0.047 0.000 0.770 265 P CB -0.098 31.627 31.700 0.041 0.000 0.837 266 K N -0.422 119.997 120.400 0.031 0.000 3.010 266 K HA 0.302 4.621 4.320 -0.000 0.000 0.211 266 K C -0.194 176.416 176.600 0.017 0.000 1.146 266 K CA -0.124 56.175 56.287 0.021 0.000 1.070 266 K CB 0.276 32.786 32.500 0.016 0.000 0.908 266 K HN 0.083 nan 8.250 nan 0.000 0.463 267 L N 1.092 122.329 121.223 0.023 0.000 2.343 267 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 267 L C 0.202 177.077 176.870 0.009 0.000 1.056 267 L CA -1.206 53.644 54.840 0.016 0.000 0.804 267 L CB 1.081 43.157 42.059 0.027 0.000 1.203 267 L HN 0.059 nan 8.230 nan 0.000 0.440 268 K N 1.286 121.681 120.400 -0.008 0.000 2.295 268 K HA 0.095 4.414 4.320 -0.000 0.000 0.270 268 K C -0.163 176.420 176.600 -0.028 0.000 1.011 268 K CA -0.190 56.085 56.287 -0.020 0.000 0.953 268 K CB 0.733 33.212 32.500 -0.035 0.000 0.956 268 K HN 0.601 nan 8.250 nan 0.000 0.477 269 T N 1.258 115.800 114.554 -0.021 0.000 2.743 269 T HA 0.081 4.431 4.350 -0.000 0.000 0.290 269 T C 0.945 175.593 174.700 -0.087 0.000 0.908 269 T CA -0.640 61.449 62.100 -0.019 0.000 1.092 269 T CB 0.789 69.666 68.868 0.015 0.000 0.882 269 T HN 0.369 nan 8.240 nan 0.000 0.531 270 V N 2.924 122.718 119.914 -0.200 0.000 3.041 270 V HA 0.126 4.246 4.120 -0.000 0.000 0.260 270 V C 0.892 176.596 176.094 -0.649 0.000 1.105 270 V CA 1.146 63.180 62.300 -0.443 0.000 1.125 270 V CB -0.782 30.707 31.823 -0.556 0.000 0.730 270 V HN 0.924 nan 8.190 nan 0.000 0.479 271 F N -0.322 119.597 119.950 -0.052 0.000 2.720 271 F HA 0.419 4.946 4.527 -0.000 0.000 0.301 271 F C 1.024 176.801 175.800 -0.038 0.000 1.103 271 F CA -0.148 57.809 58.000 -0.072 0.000 1.291 271 F CB 0.380 39.327 39.000 -0.088 0.000 1.086 271 F HN 0.123 nan 8.300 nan 0.000 0.592 272 Q N 1.335 121.193 119.800 0.097 0.000 2.271 272 Q HA 0.219 4.559 4.340 -0.000 0.000 0.268 272 Q C 0.563 176.575 176.000 0.020 0.000 1.021 272 Q CA -0.705 55.132 55.803 0.058 0.000 0.802 272 Q CB 1.759 30.532 28.738 0.058 0.000 1.282 272 Q HN -0.021 nan 8.270 nan 0.000 0.431 273 K N 2.513 122.920 120.400 0.013 0.000 1.972 273 K HA -0.151 4.169 4.320 -0.000 0.000 0.227 273 K C 0.326 176.928 176.600 0.003 0.000 1.046 273 K CA 1.366 57.654 56.287 0.003 0.000 1.013 273 K CB -0.576 31.928 32.500 0.005 0.000 0.741 273 K HN 0.706 nan 8.250 nan 0.000 0.446 274 E N 1.675 121.879 120.200 0.006 0.000 2.195 274 E HA 0.230 4.580 4.350 -0.000 0.000 0.271 274 E C -0.839 175.766 176.600 0.008 0.000 0.923 274 E CA -0.540 55.864 56.400 0.006 0.000 0.790 274 E CB 1.254 30.957 29.700 0.004 0.000 1.155 274 E HN 0.464 nan 8.360 nan 0.000 0.402 275 N N 0.367 119.072 118.700 0.008 0.000 2.901 275 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 275 N C 0.287 175.803 175.510 0.010 0.000 1.044 275 N CA 0.786 53.840 53.050 0.007 0.000 0.847 275 N CB -1.105 37.384 38.487 0.004 0.000 1.127 275 N HN 0.753 nan 8.380 nan 0.000 0.562 276 G N -0.543 108.266 108.800 0.016 0.000 2.616 276 G HA2 0.432 4.392 3.960 -0.000 0.000 0.268 276 G HA3 0.432 4.392 3.960 -0.000 0.000 0.268 276 G C 0.956 175.873 174.900 0.028 0.000 1.213 276 G CA 0.601 45.716 45.100 0.025 0.000 0.926 276 G HN 0.293 nan 8.290 nan 0.000 0.523 277 T N -4.058 110.520 114.554 0.041 0.000 3.100 277 T HA 0.199 4.548 4.350 -0.000 0.000 0.255 277 T C 0.571 175.320 174.700 0.082 0.000 0.893 277 T CA 0.443 62.571 62.100 0.045 0.000 0.882 277 T CB -0.135 68.746 68.868 0.021 0.000 1.266 277 T HN 0.761 nan 8.240 nan 0.000 0.528 278 V N 4.311 124.294 119.914 0.115 0.000 2.465 278 V HA 0.701 4.821 4.120 -0.000 0.000 0.279 278 V C 0.011 176.235 176.094 0.217 0.000 1.045 278 V CA 0.412 62.837 62.300 0.208 0.000 0.938 278 V CB 1.002 32.980 31.823 0.257 0.000 0.986 278 V HN 0.778 nan 8.190 nan 0.000 0.467 279 T N 3.573 118.252 114.554 0.208 0.000 2.910 279 T HA 0.691 5.040 4.350 -0.000 0.000 0.287 279 T C 1.073 175.878 174.700 0.175 0.000 1.050 279 T CA -0.142 62.036 62.100 0.130 0.000 1.011 279 T CB 1.691 70.625 68.868 0.109 0.000 1.195 279 T HN 1.058 nan 8.240 nan 0.000 0.540 280 A N 0.111 122.986 122.820 0.092 0.000 2.070 280 A HA 0.288 4.608 4.320 -0.000 0.000 0.220 280 A C 2.399 180.083 177.584 0.166 0.000 1.159 280 A CA 1.679 53.783 52.037 0.113 0.000 0.656 280 A CB -1.386 17.643 19.000 0.047 0.000 0.800 280 A HN 1.200 nan 8.150 nan 0.000 0.453 281 A N 1.045 123.968 122.820 0.171 0.000 1.935 281 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 281 A C 1.568 179.333 177.584 0.302 0.000 1.178 281 A CA 1.472 53.646 52.037 0.229 0.000 0.640 281 A CB -0.451 18.654 19.000 0.174 0.000 0.825 281 A HN 0.733 nan 8.150 nan 0.000 0.447 282 N N -0.718 118.140 118.700 0.263 0.000 2.235 282 N HA 0.437 5.176 4.740 -0.000 0.000 0.209 282 N C 0.035 175.718 175.510 0.289 0.000 1.122 282 N CA 0.545 53.758 53.050 0.273 0.000 0.845 282 N CB 0.172 38.805 38.487 0.243 0.000 1.004 282 N HN 0.345 nan 8.380 nan 0.000 0.499 283 A N 0.153 123.152 122.820 0.299 0.000 2.294 283 A HA 0.698 5.018 4.320 -0.000 0.000 0.330 283 A C 0.376 178.014 177.584 0.090 0.000 1.133 283 A CA -0.601 51.591 52.037 0.259 0.000 0.836 283 A CB 0.647 19.919 19.000 0.454 0.000 1.190 283 A HN 0.397 nan 8.150 nan 0.000 0.492 284 S N 0.381 116.030 115.700 -0.085 0.000 2.608 284 S HA 0.495 4.965 4.470 -0.000 0.000 0.261 284 S C 0.593 175.205 174.600 0.020 0.000 1.314 284 S CA 0.230 58.414 58.200 -0.026 0.000 0.992 284 S CB 0.352 63.534 63.200 -0.030 0.000 0.935 284 S HN 1.296 nan 8.310 nan 0.000 0.564 285 T N -1.039 113.541 114.554 0.044 0.000 2.884 285 T HA 0.602 4.951 4.350 -0.000 0.000 0.277 285 T C -0.078 174.611 174.700 -0.018 0.000 0.976 285 T CA -1.120 61.000 62.100 0.033 0.000 0.956 285 T CB 0.003 68.912 68.868 0.069 0.000 1.113 285 T HN 0.552 nan 8.240 nan 0.000 0.554 286 L N 1.822 122.997 121.223 -0.081 0.000 2.275 286 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 286 L C 0.409 177.303 176.870 0.040 0.000 1.046 286 L CA -0.750 54.006 54.840 -0.139 0.000 0.805 286 L CB 0.496 42.247 42.059 -0.512 0.000 1.193 286 L HN 0.672 nan 8.230 nan 0.000 0.426 287 N N 1.391 120.126 118.700 0.058 0.000 2.774 287 N HA 0.448 5.188 4.740 -0.000 0.000 0.264 287 N C -1.740 173.823 175.510 0.089 0.000 1.415 287 N CA -0.813 52.299 53.050 0.102 0.000 0.815 287 N CB 2.543 41.077 38.487 0.079 0.000 1.514 287 N HN 0.467 nan 8.380 nan 0.000 0.523 288 D N -0.127 120.319 120.400 0.076 0.000 2.350 288 D HA 0.706 5.346 4.640 -0.000 0.000 0.245 288 D C -0.063 176.262 176.300 0.041 0.000 1.036 288 D CA -0.163 53.869 54.000 0.052 0.000 0.848 288 D CB 2.105 42.929 40.800 0.040 0.000 1.307 288 D HN 0.720 nan 8.370 nan 0.000 0.469 289 G N -0.766 108.055 108.800 0.036 0.000 2.384 289 G HA2 0.572 4.532 3.960 -0.000 0.000 0.300 289 G HA3 0.572 4.532 3.960 -0.000 0.000 0.300 289 G C -1.857 173.065 174.900 0.036 0.000 1.582 289 G CA -0.507 44.615 45.100 0.037 0.000 0.875 289 G HN 0.574 nan 8.290 nan 0.000 0.628 290 A N -0.322 122.520 122.820 0.037 0.000 2.374 290 A HA 1.082 5.401 4.320 -0.000 0.000 0.317 290 A C 0.043 177.654 177.584 0.045 0.000 1.094 290 A CA 0.017 52.077 52.037 0.038 0.000 0.765 290 A CB 1.805 20.825 19.000 0.033 0.000 1.268 290 A HN 2.477 nan 8.150 nan 0.000 0.438 291 A N 0.363 123.211 122.820 0.047 0.000 2.393 291 A HA 0.891 5.211 4.320 -0.000 0.000 0.306 291 A C -0.329 177.285 177.584 0.049 0.000 1.050 291 A CA 0.075 52.144 52.037 0.054 0.000 0.724 291 A CB 1.340 20.376 19.000 0.060 0.000 1.248 291 A HN 2.432 nan 8.150 nan 0.000 0.424 292 A N 2.105 124.956 122.820 0.051 0.000 2.449 292 A HA 0.790 5.110 4.320 -0.000 0.000 0.302 292 A C -1.129 176.480 177.584 0.042 0.000 1.048 292 A CA -0.450 51.612 52.037 0.042 0.000 0.708 292 A CB 1.035 20.056 19.000 0.036 0.000 1.274 292 A HN 0.927 nan 8.150 nan 0.000 0.410 293 L N 1.713 122.951 121.223 0.025 0.000 2.362 293 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 293 L C -0.725 176.143 176.870 -0.002 0.000 1.002 293 L CA -1.204 53.644 54.840 0.014 0.000 0.818 293 L CB 1.826 43.886 42.059 0.003 0.000 1.298 293 L HN 0.380 nan 8.230 nan 0.000 0.420 294 V N 4.051 123.962 119.914 -0.004 0.000 2.406 294 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 294 V C 0.241 176.319 176.094 -0.026 0.000 1.043 294 V CA -0.188 62.102 62.300 -0.016 0.000 0.915 294 V CB 1.358 33.176 31.823 -0.009 0.000 0.988 294 V HN 0.462 nan 8.190 nan 0.000 0.466 295 L N 5.957 127.157 121.223 -0.037 0.000 2.334 295 L HA 0.737 5.077 4.340 -0.000 0.000 0.276 295 L C -0.286 176.562 176.870 -0.037 0.000 1.014 295 L CA -0.407 54.410 54.840 -0.039 0.000 0.815 295 L CB 1.857 43.886 42.059 -0.049 0.000 1.268 295 L HN 0.531 nan 8.230 nan 0.000 0.428 296 M N 0.917 120.500 119.600 -0.028 0.000 2.520 296 M HA 0.337 4.817 4.480 -0.000 0.000 0.283 296 M C -0.314 175.976 176.300 -0.016 0.000 1.237 296 M CA -0.540 54.746 55.300 -0.023 0.000 0.885 296 M CB 3.144 35.732 32.600 -0.020 0.000 1.727 296 M HN 0.765 nan 8.290 nan 0.000 0.468 297 T N -0.394 114.151 114.554 -0.015 0.000 2.813 297 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 297 T C 1.074 175.767 174.700 -0.011 0.000 1.036 297 T CA -0.075 62.019 62.100 -0.011 0.000 1.044 297 T CB 0.908 69.769 68.868 -0.011 0.000 0.993 297 T HN 0.729 nan 8.240 nan 0.000 0.535 298 A N 0.468 123.283 122.820 -0.010 0.000 2.019 298 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 298 A C 1.971 179.549 177.584 -0.011 0.000 1.164 298 A CA 1.418 53.449 52.037 -0.011 0.000 0.644 298 A CB -0.860 18.134 19.000 -0.011 0.000 0.805 298 A HN 0.865 nan 8.150 nan 0.000 0.449 299 D N -0.123 120.271 120.400 -0.010 0.000 2.149 299 D HA 0.036 4.676 4.640 -0.000 0.000 0.201 299 D C 2.214 178.509 176.300 -0.008 0.000 0.972 299 D CA 1.335 55.330 54.000 -0.009 0.000 0.835 299 D CB -0.252 40.544 40.800 -0.007 0.000 0.966 299 D HN 0.404 nan 8.370 nan 0.000 0.476 300 A N 0.845 123.659 122.820 -0.009 0.000 1.897 300 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 300 A C 2.278 179.856 177.584 -0.010 0.000 1.181 300 A CA 1.866 53.897 52.037 -0.010 0.000 0.620 300 A CB -0.723 18.270 19.000 -0.011 0.000 0.821 300 A HN 0.205 nan 8.150 nan 0.000 0.443 301 A N 0.740 123.553 122.820 -0.012 0.000 1.873 301 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 301 A C 2.103 179.680 177.584 -0.012 0.000 1.193 301 A CA 2.582 54.612 52.037 -0.013 0.000 0.629 301 A CB -0.677 18.313 19.000 -0.016 0.000 0.826 301 A HN 0.650 nan 8.150 nan 0.000 0.447 302 K N -0.252 120.142 120.400 -0.011 0.000 2.015 302 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 302 K C 2.269 178.864 176.600 -0.008 0.000 1.052 302 K CA 2.142 58.424 56.287 -0.009 0.000 0.937 302 K CB -0.382 32.113 32.500 -0.009 0.000 0.719 302 K HN 0.390 nan 8.250 nan 0.000 0.446 303 R N 0.233 120.729 120.500 -0.007 0.000 2.105 303 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 303 R C 1.582 177.879 176.300 -0.005 0.000 1.135 303 R CA 1.718 57.815 56.100 -0.006 0.000 0.967 303 R CB -0.155 30.142 30.300 -0.005 0.000 0.861 303 R HN 0.351 nan 8.270 nan 0.000 0.442 304 L N 1.317 122.537 121.223 -0.006 0.000 2.667 304 L HA 0.158 4.498 4.340 -0.000 0.000 0.232 304 L C -0.257 176.609 176.870 -0.006 0.000 1.138 304 L CA -0.127 54.710 54.840 -0.005 0.000 0.921 304 L CB 0.060 42.116 42.059 -0.006 0.000 1.180 304 L HN 0.164 nan 8.230 nan 0.000 0.487 305 N N 0.478 119.174 118.700 -0.007 0.000 2.686 305 N HA -0.164 4.575 4.740 -0.000 0.000 0.261 305 N C -0.457 175.049 175.510 -0.008 0.000 1.001 305 N CA 0.336 53.382 53.050 -0.008 0.000 0.764 305 N CB -1.070 37.414 38.487 -0.006 0.000 0.898 305 N HN 0.101 nan 8.380 nan 0.000 0.544 306 V N 0.831 120.740 119.914 -0.009 0.000 2.547 306 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 306 V C 0.866 176.951 176.094 -0.014 0.000 1.040 306 V CA -0.579 61.715 62.300 -0.010 0.000 0.913 306 V CB 2.034 33.851 31.823 -0.010 0.000 0.992 306 V HN 0.450 nan 8.190 nan 0.000 0.449 307 T N 4.000 118.545 114.554 -0.016 0.000 2.733 307 T HA 0.495 4.845 4.350 -0.000 0.000 0.294 307 T C -2.155 172.529 174.700 -0.027 0.000 0.956 307 T CA -1.716 60.372 62.100 -0.021 0.000 0.987 307 T CB 1.241 70.096 68.868 -0.022 0.000 0.920 307 T HN 0.501 nan 8.240 nan 0.000 0.470 308 P HA 0.062 nan 4.420 nan 0.000 0.266 308 P C 0.509 177.776 177.300 -0.054 0.000 1.193 308 P CA -0.523 62.553 63.100 -0.041 0.000 0.770 308 P CB 0.658 32.334 31.700 -0.039 0.000 0.836 309 L N 1.034 122.214 121.223 -0.071 0.000 2.179 309 L HA 0.201 4.541 4.340 -0.000 0.000 0.208 309 L C 1.264 178.068 176.870 -0.110 0.000 1.096 309 L CA 1.378 56.157 54.840 -0.102 0.000 0.779 309 L CB -1.150 40.816 42.059 -0.155 0.000 0.922 309 L HN 0.601 nan 8.230 nan 0.000 0.443 310 A N -0.825 121.938 122.820 -0.094 0.000 2.597 310 A HA 0.661 4.981 4.320 -0.000 0.000 0.292 310 A C -0.905 176.644 177.584 -0.059 0.000 1.057 310 A CA -0.821 51.162 52.037 -0.090 0.000 0.674 310 A CB 1.061 19.999 19.000 -0.104 0.000 1.278 310 A HN 0.120 nan 8.150 nan 0.000 0.416 311 R N 1.511 121.982 120.500 -0.049 0.000 2.494 311 R HA 0.755 5.095 4.340 -0.000 0.000 0.305 311 R C -1.291 175.017 176.300 0.012 0.000 0.959 311 R CA -0.589 55.500 56.100 -0.018 0.000 0.864 311 R CB 1.028 31.315 30.300 -0.020 0.000 1.159 311 R HN 0.572 nan 8.270 nan 0.000 0.446 312 I N 4.343 124.938 120.570 0.042 0.000 2.416 312 I HA 0.047 4.217 4.170 -0.000 0.000 0.288 312 I C 0.807 176.982 176.117 0.096 0.000 1.051 312 I CA -0.451 60.904 61.300 0.093 0.000 1.375 312 I CB 1.754 39.840 38.000 0.143 0.000 1.407 312 I HN 0.587 nan 8.210 nan 0.000 0.516 313 V N 5.672 125.643 119.914 0.094 0.000 2.627 313 V HA 0.338 4.458 4.120 -0.000 0.000 0.239 313 V C 0.663 176.741 176.094 -0.027 0.000 1.077 313 V CA 0.881 63.211 62.300 0.051 0.000 1.103 313 V CB 0.437 32.311 31.823 0.085 0.000 0.802 313 V HN 0.873 nan 8.190 nan 0.000 0.482 314 A N 0.103 122.910 122.820 -0.022 0.000 2.610 314 A HA 0.833 5.152 4.320 -0.000 0.000 0.291 314 A C -1.679 175.883 177.584 -0.037 0.000 1.086 314 A CA -0.433 51.498 52.037 -0.177 0.000 0.677 314 A CB 1.642 20.560 19.000 -0.136 0.000 1.278 314 A HN 0.516 nan 8.150 nan 0.000 0.414 315 F N -2.594 117.362 119.950 0.009 0.000 2.719 315 F HA 0.909 5.436 4.527 -0.000 0.000 0.309 315 F C -0.435 175.380 175.800 0.026 0.000 1.138 315 F CA -0.608 57.404 58.000 0.019 0.000 0.943 315 F CB 1.185 40.200 39.000 0.024 0.000 1.304 315 F HN 1.563 nan 8.300 nan 0.000 0.445 316 A N 0.815 123.802 122.820 0.278 0.000 2.604 316 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 316 A C -2.201 175.484 177.584 0.168 0.000 1.067 316 A CA -0.796 51.350 52.037 0.182 0.000 0.683 316 A CB 1.625 20.684 19.000 0.100 0.000 1.281 316 A HN 0.734 nan 8.150 nan 0.000 0.407 317 D N 0.625 121.109 120.400 0.139 0.000 2.185 317 D HA 0.673 5.313 4.640 -0.000 0.000 0.247 317 D C -0.070 176.292 176.300 0.103 0.000 1.027 317 D CA 0.280 54.348 54.000 0.113 0.000 0.861 317 D CB 2.106 42.964 40.800 0.095 0.000 1.202 317 D HN 0.852 nan 8.370 nan 0.000 0.453 318 A N 0.594 123.481 122.820 0.112 0.000 2.423 318 A HA 0.868 5.188 4.320 -0.000 0.000 0.304 318 A C -1.233 176.414 177.584 0.105 0.000 1.104 318 A CA -0.631 51.474 52.037 0.115 0.000 0.757 318 A CB 1.862 20.968 19.000 0.177 0.000 1.313 318 A HN 0.560 nan 8.150 nan 0.000 0.423 319 A N 0.271 123.140 122.820 0.082 0.000 2.455 319 A HA 0.764 5.084 4.320 -0.000 0.000 0.300 319 A C -0.295 177.323 177.584 0.057 0.000 1.040 319 A CA 0.064 52.146 52.037 0.074 0.000 0.697 319 A CB 1.053 20.080 19.000 0.045 0.000 1.265 319 A HN 2.298 nan 8.150 nan 0.000 0.407 320 V N -1.211 118.750 119.914 0.078 0.000 3.139 320 V HA 0.703 4.823 4.120 -0.000 0.000 0.310 320 V C -0.142 175.972 176.094 0.033 0.000 1.260 320 V CA -1.060 61.273 62.300 0.055 0.000 1.064 320 V CB 1.020 32.909 31.823 0.110 0.000 1.160 320 V HN 0.754 nan 8.190 nan 0.000 0.470 321 E N 1.765 121.975 120.200 0.017 0.000 2.558 321 E HA 0.116 4.466 4.350 -0.000 0.000 0.255 321 E C -1.771 174.855 176.600 0.042 0.000 0.968 321 E CA -1.258 55.141 56.400 -0.001 0.000 0.939 321 E CB 1.112 30.809 29.700 -0.004 0.000 0.921 321 E HN 0.494 nan 8.360 nan 0.000 0.477 322 P HA -0.232 nan 4.420 nan 0.000 0.219 322 P C 1.550 178.974 177.300 0.207 0.000 1.158 322 P CA 1.167 64.356 63.100 0.148 0.000 0.895 322 P CB 0.065 31.880 31.700 0.191 0.000 0.792 323 I N -0.871 119.777 120.570 0.130 0.000 2.454 323 I HA -0.188 3.982 4.170 -0.000 0.000 0.254 323 I C 0.589 176.691 176.117 -0.026 0.000 1.156 323 I CA 1.673 63.024 61.300 0.085 0.000 1.433 323 I CB -0.148 37.876 38.000 0.039 0.000 1.082 323 I HN -0.141 nan 8.210 nan 0.000 0.432 324 D N 0.490 120.881 120.400 -0.015 0.000 2.434 324 D HA -0.010 4.630 4.640 -0.000 0.000 0.232 324 D C 1.613 177.863 176.300 -0.083 0.000 1.166 324 D CA 0.041 53.987 54.000 -0.090 0.000 0.830 324 D CB -0.118 40.672 40.800 -0.015 0.000 0.960 324 D HN 0.467 nan 8.370 nan 0.000 0.497 325 F N 1.027 120.999 119.950 0.036 0.000 2.236 325 F HA -0.026 4.501 4.527 -0.000 0.000 0.302 325 F C -1.125 174.701 175.800 0.043 0.000 1.073 325 F CA 0.436 58.467 58.000 0.051 0.000 1.336 325 F CB -1.921 37.115 39.000 0.061 0.000 1.040 325 F HN -0.041 nan 8.300 nan 0.000 0.507 326 P HA -0.089 nan 4.420 nan 0.000 0.223 326 P C 1.983 179.212 177.300 -0.118 0.000 1.151 326 P CA 1.647 64.577 63.100 -0.283 0.000 0.787 326 P CB -0.342 31.074 31.700 -0.472 0.000 0.788 327 I N -4.018 116.484 120.570 -0.114 0.000 3.030 327 I HA 0.101 4.271 4.170 -0.000 0.000 0.270 327 I C 1.895 177.953 176.117 -0.099 0.000 1.211 327 I CA 0.755 61.984 61.300 -0.119 0.000 1.479 327 I CB -0.738 37.215 38.000 -0.079 0.000 1.105 327 I HN -0.212 nan 8.210 nan 0.000 0.447 328 A N 3.000 125.858 122.820 0.063 0.000 1.917 328 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 328 A C 0.325 177.966 177.584 0.096 0.000 1.182 328 A CA 1.971 54.106 52.037 0.163 0.000 0.633 328 A CB -2.152 16.966 19.000 0.197 0.000 0.819 328 A HN 0.470 nan 8.150 nan 0.000 0.448 329 P HA -0.140 nan 4.420 nan 0.000 0.221 329 P C 1.656 178.954 177.300 -0.003 0.000 1.145 329 P CA 1.840 64.973 63.100 0.054 0.000 0.795 329 P CB -0.552 31.187 31.700 0.066 0.000 0.775 330 V N -3.671 116.146 119.914 -0.162 0.000 2.427 330 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 330 V C 2.206 178.190 176.094 -0.183 0.000 1.051 330 V CA 1.470 63.621 62.300 -0.247 0.000 1.048 330 V CB -2.060 29.493 31.823 -0.449 0.000 0.666 330 V HN -0.078 nan 8.190 nan 0.000 0.456 331 Y N 1.615 121.945 120.300 0.050 0.000 2.286 331 Y HA 0.343 4.893 4.550 -0.000 0.000 0.293 331 Y C 2.876 178.810 175.900 0.057 0.000 1.124 331 Y CA 0.906 59.033 58.100 0.045 0.000 1.178 331 Y CB -1.244 37.236 38.460 0.034 0.000 1.010 331 Y HN 0.318 nan 8.280 nan 0.000 0.536 332 A N 0.203 123.145 122.820 0.203 0.000 1.902 332 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 332 A C 2.448 180.112 177.584 0.134 0.000 1.181 332 A CA 1.880 54.009 52.037 0.154 0.000 0.623 332 A CB -1.140 17.944 19.000 0.140 0.000 0.818 332 A HN 0.372 nan 8.150 nan 0.000 0.443 333 A N -0.896 122.007 122.820 0.138 0.000 1.968 333 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 333 A C 2.409 180.078 177.584 0.142 0.000 1.169 333 A CA 1.782 53.914 52.037 0.158 0.000 0.638 333 A CB -0.734 18.418 19.000 0.252 0.000 0.812 333 A HN 0.422 nan 8.150 nan 0.000 0.446 334 S N -0.293 115.488 115.700 0.135 0.000 2.353 334 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 334 S C 2.039 176.694 174.600 0.091 0.000 1.035 334 S CA 1.944 60.216 58.200 0.121 0.000 1.025 334 S CB -0.425 62.868 63.200 0.155 0.000 0.902 334 S HN 0.590 nan 8.310 nan 0.000 0.440 335 M N 0.597 120.256 119.600 0.098 0.000 2.106 335 M HA -0.130 4.350 4.480 -0.000 0.000 0.259 335 M C 2.050 178.367 176.300 0.029 0.000 1.068 335 M CA 1.290 56.627 55.300 0.062 0.000 1.100 335 M CB -0.546 32.096 32.600 0.070 0.000 1.351 335 M HN 0.163 nan 8.290 nan 0.000 0.404 336 V N 0.221 120.156 119.914 0.034 0.000 2.548 336 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 336 V C 2.105 178.180 176.094 -0.033 0.000 1.055 336 V CA 1.315 63.613 62.300 -0.004 0.000 1.065 336 V CB -0.501 31.330 31.823 0.013 0.000 0.681 336 V HN 0.450 nan 8.190 nan 0.000 0.462 337 L N 0.052 121.270 121.223 -0.009 0.000 2.068 337 L HA -0.058 4.282 4.340 -0.000 0.000 0.204 337 L C 2.970 179.826 176.870 -0.025 0.000 1.076 337 L CA 1.626 56.449 54.840 -0.028 0.000 0.753 337 L CB -1.161 40.906 42.059 0.013 0.000 0.910 337 L HN 0.345 nan 8.230 nan 0.000 0.439 338 K N 0.912 121.312 120.400 0.001 0.000 2.013 338 K HA -0.270 4.050 4.320 -0.000 0.000 0.225 338 K C 1.036 177.621 176.600 -0.024 0.000 1.056 338 K CA 2.281 58.565 56.287 -0.004 0.000 0.971 338 K CB -2.260 30.246 32.500 0.009 0.000 0.731 338 K HN 0.547 nan 8.250 nan 0.000 0.450 339 D N -2.370 118.010 120.400 -0.033 0.000 2.357 339 D HA 0.592 5.232 4.640 -0.000 0.000 0.242 339 D C 1.591 177.851 176.300 -0.067 0.000 1.153 339 D CA 1.302 55.272 54.000 -0.050 0.000 0.918 339 D CB 0.169 40.934 40.800 -0.059 0.000 1.181 339 D HN 1.893 nan 8.370 nan 0.000 0.435 340 V N -0.755 119.116 119.914 -0.071 0.000 1.328 340 V HA -0.108 4.011 4.120 -0.000 0.000 0.046 340 V C 2.500 178.542 176.094 -0.087 0.000 1.825 340 V CA 2.862 65.112 62.300 -0.084 0.000 2.663 340 V CB -2.080 29.675 31.823 -0.112 0.000 1.538 340 V HN 2.794 nan 8.190 nan 0.000 0.947 341 G N -2.504 106.252 108.800 -0.072 0.000 2.305 341 G HA2 0.347 4.307 3.960 -0.000 0.000 0.287 341 G HA3 0.347 4.307 3.960 -0.000 0.000 0.287 341 G C 0.668 175.520 174.900 -0.080 0.000 1.036 341 G CA 1.495 46.559 45.100 -0.060 0.000 0.887 341 G HN 2.855 nan 8.290 nan 0.000 0.505 342 L N -2.447 118.706 121.223 -0.116 0.000 2.400 342 L HA 1.087 5.427 4.340 -0.000 0.000 0.264 342 L C 0.558 177.382 176.870 -0.077 0.000 1.061 342 L CA 0.094 54.848 54.840 -0.143 0.000 0.799 342 L CB 0.385 42.272 42.059 -0.287 0.000 1.240 342 L HN 1.422 nan 8.230 nan 0.000 0.461 343 K N 0.163 120.530 120.400 -0.054 0.000 2.281 343 K HA 0.591 4.911 4.320 -0.000 0.000 0.242 343 K C 0.917 177.545 176.600 0.047 0.000 0.971 343 K CA 0.035 56.325 56.287 0.005 0.000 0.834 343 K CB 0.669 33.177 32.500 0.013 0.000 1.181 343 K HN 0.918 nan 8.250 nan 0.000 0.435 344 K N 0.217 120.694 120.400 0.128 0.000 2.152 344 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 344 K C 1.238 178.000 176.600 0.271 0.000 1.048 344 K CA 1.963 58.425 56.287 0.292 0.000 0.933 344 K CB 0.104 32.801 32.500 0.328 0.000 0.721 344 K HN 0.692 nan 8.250 nan 0.000 0.447 345 E N 1.421 121.712 120.200 0.152 0.000 2.409 345 E HA -0.125 4.224 4.350 -0.000 0.000 0.198 345 E C 1.015 177.675 176.600 0.099 0.000 1.024 345 E CA 0.996 57.472 56.400 0.126 0.000 0.861 345 E CB -0.127 29.621 29.700 0.079 0.000 0.788 345 E HN 0.329 nan 8.360 nan 0.000 0.521 346 D N 0.074 120.511 120.400 0.062 0.000 2.317 346 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 346 D C 0.063 176.393 176.300 0.050 0.000 0.966 346 D CA 0.461 54.483 54.000 0.037 0.000 0.876 346 D CB 0.095 40.858 40.800 -0.062 0.000 0.927 346 D HN 0.218 nan 8.370 nan 0.000 0.519 347 I N 0.951 121.525 120.570 0.007 0.000 2.337 347 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 347 I C 1.435 177.552 176.117 -0.001 0.000 1.046 347 I CA -0.311 60.922 61.300 -0.112 0.000 1.324 347 I CB 1.686 39.324 38.000 -0.603 0.000 1.409 347 I HN -0.208 nan 8.210 nan 0.000 0.494 348 A N 6.850 129.670 122.820 -0.001 0.000 1.969 348 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 348 A C 1.033 178.640 177.584 0.039 0.000 1.169 348 A CA 1.240 53.293 52.037 0.026 0.000 0.635 348 A CB -0.044 18.954 19.000 -0.003 0.000 0.810 348 A HN 0.662 nan 8.150 nan 0.000 0.445 349 M N -1.121 118.457 119.600 -0.037 0.000 2.238 349 M HA 0.328 4.808 4.480 -0.000 0.000 0.278 349 M C -2.150 174.107 176.300 -0.072 0.000 1.040 349 M CA -0.231 55.083 55.300 0.024 0.000 0.969 349 M CB 1.901 34.497 32.600 -0.006 0.000 1.694 349 M HN 0.383 nan 8.290 nan 0.000 0.472 350 W N 2.748 124.080 121.300 0.053 0.000 2.390 350 W HA 0.418 5.078 4.660 0.000 0.000 0.312 350 W C 0.113 176.677 176.519 0.074 0.000 1.123 350 W CA -0.325 57.055 57.345 0.059 0.000 1.202 350 W CB 0.778 30.269 29.460 0.051 0.000 1.251 350 W HN 0.327 nan 8.180 nan 0.000 0.511 351 E N 2.931 123.295 120.200 0.273 0.000 2.183 351 E HA 0.270 4.620 4.350 -0.000 0.000 0.250 351 E C -1.155 175.566 176.600 0.202 0.000 0.901 351 E CA -0.582 55.945 56.400 0.212 0.000 0.741 351 E CB 1.565 31.364 29.700 0.165 0.000 1.182 351 E HN 0.155 nan 8.360 nan 0.000 0.425 352 V N 3.457 123.488 119.914 0.196 0.000 2.328 352 V HA 0.134 4.254 4.120 -0.000 0.000 0.278 352 V C 0.441 176.581 176.094 0.077 0.000 1.021 352 V CA -0.989 61.394 62.300 0.139 0.000 0.838 352 V CB 1.089 32.979 31.823 0.113 0.000 0.999 352 V HN 0.466 nan 8.190 nan 0.000 0.447 353 N N 3.872 122.596 118.700 0.040 0.000 2.411 353 N HA -0.041 4.699 4.740 -0.000 0.000 0.261 353 N C 0.466 175.946 175.510 -0.050 0.000 1.248 353 N CA 0.354 53.381 53.050 -0.037 0.000 0.885 353 N CB 0.484 38.917 38.487 -0.090 0.000 1.062 353 N HN 0.699 nan 8.380 nan 0.000 0.471 354 E N 2.835 122.990 120.200 -0.075 0.000 2.110 354 E HA 0.143 4.492 4.350 -0.000 0.000 0.300 354 E C 0.694 177.209 176.600 -0.141 0.000 1.278 354 E CA -0.358 56.008 56.400 -0.057 0.000 1.365 354 E CB 0.039 29.758 29.700 0.031 0.000 1.283 354 E HN 0.634 nan 8.360 nan 0.000 0.490 355 A N 1.898 124.636 122.820 -0.137 0.000 1.908 355 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 355 A C 0.391 177.607 177.584 -0.613 0.000 1.181 355 A CA 1.208 53.107 52.037 -0.230 0.000 0.627 355 A CB -0.093 18.912 19.000 0.008 0.000 0.818 355 A HN 0.388 nan 8.150 nan 0.000 0.445 356 F N -3.241 116.754 119.950 0.074 0.000 2.601 356 F HA 0.400 4.927 4.527 -0.000 0.000 0.309 356 F C 1.315 177.096 175.800 -0.032 0.000 1.089 356 F CA -0.435 57.598 58.000 0.055 0.000 0.940 356 F CB 1.578 40.612 39.000 0.058 0.000 1.273 356 F HN -0.128 nan 8.300 nan 0.000 0.450 357 S N 1.049 116.835 115.700 0.144 0.000 2.407 357 S HA -0.232 4.237 4.470 -0.000 0.000 0.235 357 S C 2.044 176.528 174.600 -0.194 0.000 1.036 357 S CA 1.791 59.950 58.200 -0.067 0.000 1.013 357 S CB -0.336 62.946 63.200 0.136 0.000 0.820 357 S HN 0.682 nan 8.310 nan 0.000 0.476 358 L N 1.350 122.566 121.223 -0.011 0.000 2.056 358 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 358 L C 2.100 178.919 176.870 -0.085 0.000 1.078 358 L CA 1.236 56.042 54.840 -0.057 0.000 0.749 358 L CB -0.369 41.662 42.059 -0.045 0.000 0.901 358 L HN 0.098 nan 8.230 nan 0.000 0.433 359 V N -0.344 119.570 119.914 0.000 0.000 2.252 359 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 359 V C 2.521 178.556 176.094 -0.098 0.000 1.056 359 V CA 1.997 64.294 62.300 -0.004 0.000 1.022 359 V CB -0.556 31.358 31.823 0.152 0.000 0.641 359 V HN 0.395 nan 8.190 nan 0.000 0.445 360 V N -0.187 119.616 119.914 -0.185 0.000 2.255 360 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 360 V C 2.325 178.255 176.094 -0.273 0.000 1.051 360 V CA 2.300 64.436 62.300 -0.273 0.000 1.018 360 V CB -0.691 30.823 31.823 -0.515 0.000 0.641 360 V HN 0.454 nan 8.190 nan 0.000 0.445 361 L N 0.202 121.226 121.223 -0.331 0.000 2.079 361 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 361 L C 2.630 179.413 176.870 -0.145 0.000 1.081 361 L CA 1.704 56.422 54.840 -0.202 0.000 0.752 361 L CB -0.775 41.190 42.059 -0.156 0.000 0.896 361 L HN 0.390 nan 8.230 nan 0.000 0.433 362 A N -0.658 122.077 122.820 -0.142 0.000 2.067 362 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 362 A C 2.071 179.570 177.584 -0.143 0.000 1.156 362 A CA 1.093 53.053 52.037 -0.129 0.000 0.683 362 A CB -0.459 18.464 19.000 -0.130 0.000 0.808 362 A HN 0.443 nan 8.150 nan 0.000 0.455 363 N N 0.108 118.718 118.700 -0.150 0.000 2.109 363 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 363 N C 1.743 177.132 175.510 -0.203 0.000 1.034 363 N CA 1.534 54.483 53.050 -0.168 0.000 0.846 363 N CB -0.235 38.168 38.487 -0.139 0.000 1.010 363 N HN 0.478 nan 8.380 nan 0.000 0.425 364 I N 1.750 122.201 120.570 -0.198 0.000 2.113 364 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 364 I C 2.581 178.602 176.117 -0.160 0.000 1.064 364 I CA 1.365 62.545 61.300 -0.200 0.000 1.320 364 I CB -0.295 37.622 38.000 -0.138 0.000 1.028 364 I HN 0.158 nan 8.210 nan 0.000 0.406 365 K N 0.854 121.178 120.400 -0.127 0.000 2.001 365 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 365 K C 2.192 178.727 176.600 -0.108 0.000 1.050 365 K CA 1.975 58.201 56.287 -0.102 0.000 0.934 365 K CB -0.106 32.342 32.500 -0.087 0.000 0.718 365 K HN 0.187 nan 8.250 nan 0.000 0.443 366 M N 0.188 119.712 119.600 -0.127 0.000 2.288 366 M HA -0.078 4.402 4.480 -0.000 0.000 0.266 366 M C 1.884 178.110 176.300 -0.123 0.000 1.072 366 M CA 0.882 56.109 55.300 -0.120 0.000 1.132 366 M CB 0.080 32.590 32.600 -0.151 0.000 1.386 366 M HN 0.174 nan 8.290 nan 0.000 0.432 367 L N 0.363 121.487 121.223 -0.165 0.000 2.395 367 L HA -0.037 4.302 4.340 -0.000 0.000 0.218 367 L C 0.306 177.081 176.870 -0.158 0.000 1.130 367 L CA 0.850 55.583 54.840 -0.179 0.000 0.826 367 L CB -0.566 41.307 42.059 -0.311 0.000 0.941 367 L HN 0.435 nan 8.230 nan 0.000 0.451 368 E N 1.266 121.378 120.200 -0.147 0.000 2.252 368 E HA -0.236 4.114 4.350 -0.000 0.000 0.218 368 E C -0.127 176.391 176.600 -0.137 0.000 1.253 368 E CA 0.439 56.770 56.400 -0.114 0.000 0.705 368 E CB -2.206 27.454 29.700 -0.067 0.000 1.172 368 E HN 0.563 nan 8.360 nan 0.000 0.369 369 I N -2.504 117.930 120.570 -0.227 0.000 2.822 369 I HA 0.422 4.592 4.170 -0.000 0.000 0.312 369 I C 0.537 176.547 176.117 -0.178 0.000 1.011 369 I CA -1.140 60.001 61.300 -0.266 0.000 1.105 369 I CB 1.060 38.665 38.000 -0.658 0.000 1.291 369 I HN -0.251 nan 8.210 nan 0.000 0.474 370 D N 4.989 125.326 120.400 -0.104 0.000 2.342 370 D HA 0.159 4.799 4.640 -0.000 0.000 0.260 370 D C -1.460 174.817 176.300 -0.037 0.000 1.278 370 D CA -2.271 51.707 54.000 -0.037 0.000 0.910 370 D CB 1.046 41.859 40.800 0.023 0.000 1.079 370 D HN 0.322 nan 8.370 nan 0.000 0.496 371 P HA -0.157 nan 4.420 nan 0.000 0.223 371 P C 0.880 178.199 177.300 0.032 0.000 1.144 371 P CA 0.817 63.922 63.100 0.009 0.000 0.783 371 P CB 0.410 32.126 31.700 0.026 0.000 0.771 372 Q N -0.265 119.552 119.800 0.028 0.000 2.435 372 Q HA 0.007 4.347 4.340 -0.000 0.000 0.207 372 Q C 1.552 177.590 176.000 0.064 0.000 0.956 372 Q CA 0.854 56.677 55.803 0.034 0.000 0.917 372 Q CB 0.005 28.758 28.738 0.026 0.000 0.997 372 Q HN 0.439 nan 8.270 nan 0.000 0.497 373 K N 0.151 120.608 120.400 0.096 0.000 2.358 373 K HA 0.172 4.492 4.320 -0.000 0.000 0.197 373 K C -0.091 176.656 176.600 0.245 0.000 1.025 373 K CA -0.012 56.381 56.287 0.177 0.000 1.104 373 K CB 1.187 33.838 32.500 0.252 0.000 0.855 373 K HN -0.106 nan 8.250 nan 0.000 0.531 374 V N 2.947 122.962 119.914 0.169 0.000 2.394 374 V HA 0.107 4.227 4.120 -0.000 0.000 0.282 374 V C -0.110 176.092 176.094 0.180 0.000 1.031 374 V CA -0.958 61.461 62.300 0.198 0.000 0.881 374 V CB 1.121 33.015 31.823 0.119 0.000 0.982 374 V HN 0.432 nan 8.190 nan 0.000 0.451 375 N N 2.535 121.357 118.700 0.203 0.000 2.725 375 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 375 N C 0.736 176.310 175.510 0.107 0.000 1.031 375 N CA 1.146 54.295 53.050 0.166 0.000 0.720 375 N CB -0.829 37.776 38.487 0.197 0.000 0.930 375 N HN 0.931 nan 8.380 nan 0.000 0.543 376 I N -2.874 117.765 120.570 0.114 0.000 2.676 376 I HA -0.065 4.105 4.170 -0.000 0.000 0.259 376 I C 0.875 177.023 176.117 0.051 0.000 1.194 376 I CA 1.332 62.673 61.300 0.068 0.000 1.473 376 I CB -0.142 37.897 38.000 0.065 0.000 1.096 376 I HN 0.122 nan 8.210 nan 0.000 0.443 377 N N 1.237 119.991 118.700 0.090 0.000 2.321 377 N HA 0.470 5.210 4.740 -0.000 0.000 0.242 377 N C 0.603 176.173 175.510 0.100 0.000 1.141 377 N CA 0.292 53.380 53.050 0.064 0.000 0.864 377 N CB 0.700 39.198 38.487 0.018 0.000 1.100 377 N HN 0.640 nan 8.380 nan 0.000 0.510 378 G N -0.183 108.649 108.800 0.054 0.000 2.499 378 G HA2 0.143 4.103 3.960 -0.000 0.000 0.232 378 G HA3 0.143 4.103 3.960 -0.000 0.000 0.232 378 G C 0.007 174.919 174.900 0.021 0.000 1.251 378 G CA -0.638 44.476 45.100 0.024 0.000 0.917 378 G HN 0.702 nan 8.290 nan 0.000 0.580 379 G N -3.298 105.493 108.800 -0.015 0.000 2.351 379 G HA2 0.620 4.580 3.960 -0.000 0.000 0.279 379 G HA3 0.620 4.580 3.960 -0.000 0.000 0.279 379 G C 0.938 175.803 174.900 -0.059 0.000 1.297 379 G CA 1.286 46.371 45.100 -0.026 0.000 0.886 379 G HN 2.214 nan 8.290 nan 0.000 0.493 380 A N -0.767 122.006 122.820 -0.078 0.000 1.908 380 A HA 0.123 4.442 4.320 -0.000 0.000 0.218 380 A C 2.637 180.171 177.584 -0.084 0.000 1.181 380 A CA 3.118 55.085 52.037 -0.117 0.000 0.627 380 A CB -0.808 18.026 19.000 -0.277 0.000 0.818 380 A HN 1.353 nan 8.150 nan 0.000 0.445 381 V N 0.634 120.504 119.914 -0.073 0.000 2.380 381 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 381 V C 2.772 178.706 176.094 -0.267 0.000 1.063 381 V CA 2.527 64.778 62.300 -0.080 0.000 1.055 381 V CB -0.599 31.235 31.823 0.020 0.000 0.657 381 V HN 0.842 nan 8.190 nan 0.000 0.455 382 S N -2.101 113.350 115.700 -0.416 0.000 2.506 382 S HA 0.225 4.695 4.470 -0.000 0.000 0.219 382 S C 1.594 176.114 174.600 -0.133 0.000 1.031 382 S CA 0.023 57.832 58.200 -0.652 0.000 0.911 382 S CB 0.054 62.747 63.200 -0.845 0.000 0.812 382 S HN 0.441 nan 8.310 nan 0.000 0.497 383 L N 1.392 122.575 121.223 -0.066 0.000 2.416 383 L HA 0.415 4.755 4.340 -0.000 0.000 0.216 383 L C 1.259 178.145 176.870 0.027 0.000 1.098 383 L CA 0.533 55.382 54.840 0.016 0.000 0.840 383 L CB -0.346 41.690 42.059 -0.038 0.000 0.981 383 L HN 0.633 nan 8.230 nan 0.000 0.462 384 G N -0.403 108.405 108.800 0.014 0.000 2.619 384 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 384 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 384 G C -0.855 174.095 174.900 0.083 0.000 1.256 384 G CA -0.655 44.477 45.100 0.052 0.000 0.826 384 G HN 0.354 nan 8.290 nan 0.000 0.619 385 H N 1.426 120.478 119.070 -0.030 0.000 2.348 385 H HA 0.489 5.045 4.556 -0.000 0.000 0.232 385 H C -2.491 172.815 175.328 -0.036 0.000 1.419 385 H CA -1.887 54.133 56.048 -0.046 0.000 1.416 385 H CB 1.200 30.911 29.762 -0.086 0.000 1.510 385 H HN 0.331 nan 8.280 nan 0.000 0.507 386 P HA 0.053 nan 4.420 nan 0.000 0.280 386 P C 0.862 178.182 177.300 0.034 0.000 1.300 386 P CA 0.082 63.205 63.100 0.039 0.000 0.785 386 P CB 0.997 32.728 31.700 0.050 0.000 0.874 387 I N 2.685 123.192 120.570 -0.104 0.000 2.315 387 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 387 I C 2.058 178.157 176.117 -0.030 0.000 1.117 387 I CA 1.570 62.748 61.300 -0.202 0.000 1.404 387 I CB -0.245 37.532 38.000 -0.372 0.000 1.071 387 I HN 0.429 nan 8.210 nan 0.000 0.419 388 G N -0.178 108.609 108.800 -0.022 0.000 2.650 388 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 388 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 388 G C 1.559 176.477 174.900 0.029 0.000 1.136 388 G CA 0.018 45.119 45.100 0.001 0.000 0.789 388 G HN 0.280 nan 8.290 nan 0.000 0.536 389 M N 0.368 119.996 119.600 0.046 0.000 2.486 389 M HA 0.104 4.584 4.480 -0.000 0.000 0.264 389 M C 2.201 178.539 176.300 0.065 0.000 1.125 389 M CA 0.634 55.966 55.300 0.053 0.000 1.144 389 M CB -0.014 32.617 32.600 0.051 0.000 1.353 389 M HN 0.153 nan 8.290 nan 0.000 0.466 390 S N 1.002 116.758 115.700 0.094 0.000 2.348 390 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 390 S C 1.903 176.529 174.600 0.043 0.000 1.033 390 S CA 1.554 59.797 58.200 0.071 0.000 1.010 390 S CB -1.009 62.241 63.200 0.085 0.000 0.891 390 S HN 0.727 nan 8.310 nan 0.000 0.442 391 G N 1.207 110.037 108.800 0.050 0.000 2.475 391 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.220 391 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.220 391 G C 1.433 176.358 174.900 0.040 0.000 1.125 391 G CA 1.102 46.227 45.100 0.042 0.000 0.755 391 G HN 0.596 nan 8.290 nan 0.000 0.565 392 A N 0.215 123.060 122.820 0.042 0.000 1.935 392 A HA 0.182 4.502 4.320 -0.000 0.000 0.214 392 A C 2.268 179.888 177.584 0.060 0.000 1.178 392 A CA 1.420 53.483 52.037 0.043 0.000 0.640 392 A CB -0.366 18.659 19.000 0.041 0.000 0.825 392 A HN 0.338 nan 8.150 nan 0.000 0.447 393 R N 0.585 121.123 120.500 0.063 0.000 2.083 393 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 393 R C 2.084 178.452 176.300 0.113 0.000 1.137 393 R CA 2.188 58.335 56.100 0.078 0.000 0.951 393 R CB -0.562 29.767 30.300 0.048 0.000 0.851 393 R HN 0.704 nan 8.270 nan 0.000 0.434 394 I N -2.098 118.529 120.570 0.095 0.000 2.286 394 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 394 I C 1.994 178.188 176.117 0.128 0.000 1.104 394 I CA 0.855 62.231 61.300 0.127 0.000 1.397 394 I CB -0.529 37.525 38.000 0.091 0.000 1.072 394 I HN -0.097 nan 8.210 nan 0.000 0.417 395 V N 2.628 122.591 119.914 0.082 0.000 2.255 395 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 395 V C 2.892 179.018 176.094 0.054 0.000 1.051 395 V CA 2.462 64.793 62.300 0.052 0.000 1.018 395 V CB -1.705 30.136 31.823 0.029 0.000 0.641 395 V HN 0.660 nan 8.190 nan 0.000 0.445 396 G N -1.582 107.267 108.800 0.082 0.000 2.470 396 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 396 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 396 G C 1.427 176.435 174.900 0.180 0.000 1.121 396 G CA 1.190 46.350 45.100 0.099 0.000 0.766 396 G HN 0.671 nan 8.290 nan 0.000 0.553 397 H N 0.272 119.406 119.070 0.107 0.000 2.343 397 H HA 0.196 4.752 4.556 -0.000 0.000 0.303 397 H C 2.525 177.893 175.328 0.067 0.000 1.068 397 H CA 0.844 56.971 56.048 0.133 0.000 1.359 397 H CB -0.278 29.567 29.762 0.138 0.000 1.402 397 H HN 0.207 nan 8.280 nan 0.000 0.515 398 L N -0.328 120.854 121.223 -0.068 0.000 2.021 398 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 398 L C 2.474 179.243 176.870 -0.168 0.000 1.074 398 L CA 1.932 56.693 54.840 -0.132 0.000 0.760 398 L CB -0.927 41.102 42.059 -0.049 0.000 0.889 398 L HN 0.360 nan 8.230 nan 0.000 0.433 399 T N -1.629 112.832 114.554 -0.156 0.000 2.620 399 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 399 T C 1.764 176.265 174.700 -0.331 0.000 1.044 399 T CA 1.747 63.695 62.100 -0.254 0.000 1.161 399 T CB -0.326 68.349 68.868 -0.322 0.000 0.862 399 T HN 0.401 nan 8.240 nan 0.000 0.438 400 H N -0.402 118.582 119.070 -0.143 0.000 2.502 400 H HA 0.341 4.896 4.556 -0.000 0.000 0.283 400 H C 2.260 177.452 175.328 -0.226 0.000 1.015 400 H CA 1.059 57.013 56.048 -0.156 0.000 1.298 400 H CB -0.071 29.626 29.762 -0.109 0.000 1.411 400 H HN 0.427 nan 8.280 nan 0.000 0.556 401 A N 0.775 123.451 122.820 -0.240 0.000 2.014 401 A HA 0.166 4.485 4.320 -0.000 0.000 0.210 401 A C 1.181 178.658 177.584 -0.179 0.000 1.188 401 A CA -0.238 51.635 52.037 -0.275 0.000 0.731 401 A CB -0.195 18.514 19.000 -0.485 0.000 0.858 401 A HN 0.110 nan 8.150 nan 0.000 0.464 402 L N 1.300 122.424 121.223 -0.165 0.000 2.490 402 L HA 0.115 4.454 4.340 -0.000 0.000 0.274 402 L C 0.106 176.907 176.870 -0.115 0.000 1.201 402 L CA -0.185 54.579 54.840 -0.128 0.000 0.869 402 L CB 0.433 42.414 42.059 -0.130 0.000 1.123 402 L HN 0.133 nan 8.230 nan 0.000 0.484 403 K N 2.200 122.542 120.400 -0.097 0.000 2.154 403 K HA 0.132 4.452 4.320 -0.000 0.000 0.264 403 K C -0.232 176.308 176.600 -0.101 0.000 1.008 403 K CA -0.351 55.884 56.287 -0.088 0.000 0.937 403 K CB 0.571 33.029 32.500 -0.070 0.000 1.002 403 K HN 0.406 nan 8.250 nan 0.000 0.469 404 Q N 0.818 120.561 119.800 -0.095 0.000 3.002 404 Q HA -0.205 4.135 4.340 -0.000 0.000 0.384 404 Q C 0.617 176.543 176.000 -0.122 0.000 1.084 404 Q CA 1.675 57.416 55.803 -0.103 0.000 1.189 404 Q CB -0.224 28.466 28.738 -0.079 0.000 1.072 404 Q HN 0.879 nan 8.270 nan 0.000 0.443 405 G N 3.096 111.795 108.800 -0.168 0.000 2.225 405 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 405 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 405 G C -0.214 174.499 174.900 -0.311 0.000 0.988 405 G CA 0.275 45.244 45.100 -0.217 0.000 0.625 405 G HN 0.651 nan 8.290 nan 0.000 0.527 406 E N -0.127 119.924 120.200 -0.248 0.000 2.354 406 E HA 0.436 4.786 4.350 -0.000 0.000 0.269 406 E C -0.650 175.762 176.600 -0.313 0.000 1.036 406 E CA -0.412 55.857 56.400 -0.218 0.000 0.876 406 E CB 0.536 30.162 29.700 -0.123 0.000 1.009 406 E HN 0.330 nan 8.360 nan 0.000 0.416 407 Y N 0.317 120.558 120.300 -0.099 0.000 2.326 407 Y HA 0.377 4.927 4.550 -0.000 0.000 0.337 407 Y C 0.807 176.598 175.900 -0.182 0.000 1.023 407 Y CA -0.410 57.611 58.100 -0.132 0.000 1.143 407 Y CB 1.750 40.127 38.460 -0.140 0.000 1.183 407 Y HN 0.486 nan 8.280 nan 0.000 0.485 408 G N 4.305 113.089 108.800 -0.027 0.000 2.417 408 G HA2 0.500 4.460 3.960 -0.000 0.000 0.320 408 G HA3 0.500 4.460 3.960 -0.000 0.000 0.320 408 G C -1.728 173.075 174.900 -0.161 0.000 1.204 408 G CA -0.513 44.516 45.100 -0.119 0.000 0.923 408 G HN 0.451 nan 8.290 nan 0.000 0.466 409 L N 2.656 123.680 121.223 -0.333 0.000 2.287 409 L HA 0.784 5.124 4.340 -0.000 0.000 0.287 409 L C 0.005 176.824 176.870 -0.085 0.000 1.022 409 L CA -0.838 53.818 54.840 -0.308 0.000 0.814 409 L CB 0.852 42.479 42.059 -0.721 0.000 1.217 409 L HN 0.575 nan 8.230 nan 0.000 0.420 410 A N 4.181 127.007 122.820 0.010 0.000 2.303 410 A HA 0.775 5.095 4.320 -0.000 0.000 0.320 410 A C -0.280 177.366 177.584 0.105 0.000 1.192 410 A CA -0.302 51.783 52.037 0.079 0.000 0.821 410 A CB 0.949 19.989 19.000 0.066 0.000 1.188 410 A HN 0.837 nan 8.150 nan 0.000 0.492 411 S N 1.559 117.340 115.700 0.135 0.000 2.599 411 S HA 0.864 5.334 4.470 -0.000 0.000 0.287 411 S C -0.746 173.914 174.600 0.100 0.000 1.105 411 S CA -0.626 57.650 58.200 0.126 0.000 0.899 411 S CB 1.541 64.836 63.200 0.157 0.000 1.100 411 S HN 1.271 nan 8.310 nan 0.000 0.482 412 I N 1.260 121.886 120.570 0.093 0.000 2.715 412 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 412 I C -0.685 175.491 176.117 0.098 0.000 1.371 412 I CA -0.667 60.681 61.300 0.079 0.000 1.056 412 I CB 1.128 39.163 38.000 0.059 0.000 1.339 412 I HN 1.235 nan 8.210 nan 0.000 0.425 413 C N 5.304 124.678 119.300 0.123 0.000 2.520 413 C HA 0.700 5.160 4.460 -0.000 0.000 0.376 413 C C -0.211 174.826 174.990 0.079 0.000 1.268 413 C CA -0.367 58.750 59.018 0.164 0.000 2.414 413 C CB 0.452 28.395 27.740 0.338 0.000 2.521 413 C HN 0.835 nan 8.230 nan 0.000 0.618 414 N N 0.581 119.306 118.700 0.042 0.000 2.242 414 N HA 0.432 5.172 4.740 -0.000 0.000 0.292 414 N C -0.302 175.128 175.510 -0.133 0.000 1.125 414 N CA -0.250 52.766 53.050 -0.056 0.000 0.783 414 N CB 1.727 40.206 38.487 -0.013 0.000 1.558 414 N HN 1.076 nan 8.380 nan 0.000 0.472 415 G N -0.987 107.660 108.800 -0.255 0.000 2.474 415 G HA2 0.351 4.311 3.960 -0.000 0.000 0.233 415 G HA3 0.351 4.311 3.960 -0.000 0.000 0.233 415 G C 1.110 175.984 174.900 -0.043 0.000 1.278 415 G CA 0.520 45.469 45.100 -0.252 0.000 0.861 415 G HN 1.331 nan 8.290 nan 0.000 0.567 416 G N -0.039 108.802 108.800 0.069 0.000 2.284 416 G HA2 0.252 4.212 3.960 -0.000 0.000 0.216 416 G HA3 0.252 4.212 3.960 -0.000 0.000 0.216 416 G C 1.268 176.262 174.900 0.156 0.000 1.009 416 G CA 0.882 46.083 45.100 0.167 0.000 0.625 416 G HN 2.647 nan 8.290 nan 0.000 0.501 417 G N -0.753 108.150 108.800 0.173 0.000 2.148 417 G HA2 0.427 4.386 3.960 -0.000 0.000 0.157 417 G HA3 0.427 4.386 3.960 -0.000 0.000 0.157 417 G C 0.901 175.896 174.900 0.158 0.000 1.012 417 G CA 0.837 46.047 45.100 0.182 0.000 0.677 417 G HN 2.001 nan 8.290 nan 0.000 0.506 418 G N -0.955 107.932 108.800 0.146 0.000 2.597 418 G HA2 1.080 5.040 3.960 -0.000 0.000 0.317 418 G HA3 1.080 5.040 3.960 -0.000 0.000 0.317 418 G C -0.341 174.640 174.900 0.135 0.000 1.230 418 G CA -0.034 45.137 45.100 0.119 0.000 0.996 418 G HN 1.681 nan 8.290 nan 0.000 0.490 419 A N -0.609 122.283 122.820 0.120 0.000 2.604 419 A HA 0.797 5.116 4.320 -0.000 0.000 0.295 419 A C -0.682 176.965 177.584 0.105 0.000 1.067 419 A CA -0.470 51.638 52.037 0.118 0.000 0.683 419 A CB 1.469 20.549 19.000 0.132 0.000 1.281 419 A HN 1.010 nan 8.150 nan 0.000 0.407 420 S N -0.385 115.373 115.700 0.097 0.000 2.526 420 S HA 0.854 5.324 4.470 -0.000 0.000 0.293 420 S C -0.396 174.268 174.600 0.106 0.000 1.092 420 S CA 0.079 58.337 58.200 0.097 0.000 0.980 420 S CB 1.716 64.958 63.200 0.070 0.000 1.048 420 S HN 1.869 nan 8.310 nan 0.000 0.483 421 A N 2.903 125.798 122.820 0.125 0.000 2.393 421 A HA 0.853 5.173 4.320 -0.000 0.000 0.306 421 A C -0.911 176.764 177.584 0.151 0.000 1.050 421 A CA -0.620 51.493 52.037 0.127 0.000 0.724 421 A CB 1.366 20.442 19.000 0.128 0.000 1.248 421 A HN 0.828 nan 8.150 nan 0.000 0.424 422 M N 2.845 122.518 119.600 0.121 0.000 2.393 422 M HA 0.686 5.166 4.480 -0.000 0.000 0.299 422 M C -2.185 174.159 176.300 0.074 0.000 1.103 422 M CA -0.915 54.471 55.300 0.144 0.000 0.910 422 M CB 1.725 34.397 32.600 0.119 0.000 1.659 422 M HN 0.707 nan 8.290 nan 0.000 0.445 423 L N 7.289 128.556 121.223 0.074 0.000 2.296 423 L HA 0.734 5.074 4.340 -0.000 0.000 0.286 423 L C -1.118 175.795 176.870 0.071 0.000 1.023 423 L CA -0.381 54.474 54.840 0.024 0.000 0.812 423 L CB 1.285 43.328 42.059 -0.027 0.000 1.223 423 L HN 0.762 nan 8.230 nan 0.000 0.421 424 I N 1.543 122.147 120.570 0.057 0.000 2.957 424 I HA 0.657 4.827 4.170 -0.000 0.000 0.310 424 I C -1.209 174.940 176.117 0.052 0.000 1.063 424 I CA -0.737 60.594 61.300 0.050 0.000 1.033 424 I CB 2.056 40.059 38.000 0.005 0.000 1.230 424 I HN 0.782 nan 8.210 nan 0.000 0.447 425 Q N 3.184 122.968 119.800 -0.028 0.000 2.304 425 Q HA 0.371 4.711 4.340 -0.000 0.000 0.270 425 Q C -1.253 174.638 176.000 -0.181 0.000 1.035 425 Q CA -0.932 54.751 55.803 -0.199 0.000 0.781 425 Q CB 2.188 30.705 28.738 -0.368 0.000 1.261 425 Q HN 0.667 nan 8.270 nan 0.000 0.444 426 K N 4.061 124.339 120.400 -0.204 0.000 2.401 426 K HA 0.294 4.614 4.320 -0.000 0.000 0.278 426 K C -0.338 176.171 176.600 -0.150 0.000 1.018 426 K CA 0.168 56.359 56.287 -0.161 0.000 0.981 426 K CB 0.149 32.556 32.500 -0.154 0.000 0.933 426 K HN 0.771 nan 8.250 nan 0.000 0.477 427 L N 0.000 121.153 121.223 -0.117 0.000 2.949 427 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 427 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 427 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502