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 1qx4_1_A DATA FIRST_RESID 31 DATA SEQUENCE HMITLENPDI KYPLRLIDKE ILSHDTRRFR FALPSPQHIL GLPIGQHIYL DATA SEQUENCE STRIDGNLVI RPYTPVSSDD DKGFVDLVVK VYFKEXXXXX XAGGKMPQYL DATA SEQUENCE ENMNIGDTIE FRGPNGLLVY QGKGKFAIRA DKKSNPVVRT VKSVGMIAGG DATA SEQUENCE TGITPMLQVI RAVLKDPNDH TVCYLLFANQ SEKDILLRPE LEELRNEHSS DATA SEQUENCE RFKLWYTVDK APDAWDYSQG FVNEEMIRDH LPPPGEETLI LMCGPPPMIQ DATA SEQUENCE FACLPNLERV GHPKERCFTF 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 31 H HA 0.000 nan 4.556 nan 0.000 0.296 31 H C 0.000 175.225 175.328 -0.171 0.000 0.993 31 H CA 0.000 55.977 56.048 -0.118 0.000 1.023 31 H CB 0.000 29.703 29.762 -0.099 0.000 1.292 32 M N 4.079 123.594 119.600 -0.143 0.000 2.135 32 M HA 0.307 4.776 4.480 -0.019 0.000 0.345 32 M C 0.391 176.454 176.300 -0.394 0.000 1.340 32 M CA 0.014 55.050 55.300 -0.441 0.000 1.162 32 M CB -0.789 31.295 32.600 -0.861 0.000 1.570 32 M HN 0.375 nan 8.290 nan 0.000 0.454 33 I N 2.580 123.042 120.570 -0.181 0.000 2.365 33 I HA 0.158 4.316 4.170 -0.019 0.000 0.291 33 I C 1.292 177.425 176.117 0.026 0.000 1.004 33 I CA -0.178 61.079 61.300 -0.073 0.000 1.311 33 I CB 1.553 39.528 38.000 -0.043 0.000 1.401 33 I HN 0.646 nan 8.210 nan 0.000 0.491 34 T N 5.765 120.316 114.554 -0.004 0.000 2.732 34 T HA 0.048 4.386 4.350 -0.019 0.000 0.261 34 T C 0.995 175.394 174.700 -0.502 0.000 1.040 34 T CA 0.905 62.892 62.100 -0.189 0.000 1.145 34 T CB -0.076 68.614 68.868 -0.296 0.000 0.866 34 T HN 0.376 nan 8.240 nan 0.000 0.427 35 L N 2.598 123.631 121.223 -0.316 0.000 2.384 35 L HA 0.217 4.545 4.340 -0.019 0.000 0.258 35 L C 1.340 178.220 176.870 0.016 0.000 1.266 35 L CA -0.016 54.723 54.840 -0.168 0.000 1.162 35 L CB -0.193 41.845 42.059 -0.034 0.000 1.375 35 L HN 0.300 nan 8.230 nan 0.000 0.420 36 E N 0.579 120.838 120.200 0.099 0.000 2.230 36 E HA -0.023 4.315 4.350 -0.019 0.000 0.192 36 E C 0.606 177.298 176.600 0.152 0.000 0.987 36 E CA 0.440 56.917 56.400 0.128 0.000 0.841 36 E CB 0.323 30.112 29.700 0.148 0.000 0.783 36 E HN 0.417 nan 8.360 nan 0.000 0.481 37 N N 0.031 118.875 118.700 0.239 0.000 2.461 37 N HA 0.089 4.817 4.740 -0.019 0.000 0.284 37 N C -2.235 173.376 175.510 0.168 0.000 1.049 37 N CA -1.984 51.157 53.050 0.151 0.000 0.889 37 N CB 1.766 40.312 38.487 0.099 0.000 1.365 37 N HN -0.240 nan 8.380 nan 0.000 0.499 38 P HA -0.032 nan 4.420 nan 0.000 0.225 38 P C -0.049 177.299 177.300 0.081 0.000 1.148 38 P CA 1.002 64.168 63.100 0.109 0.000 0.779 38 P CB 0.596 32.340 31.700 0.073 0.000 0.780 39 D N -0.467 119.957 120.400 0.040 0.000 2.350 39 D HA 0.130 4.758 4.640 -0.019 0.000 0.213 39 D C 1.052 177.327 176.300 -0.043 0.000 1.031 39 D CA 0.141 54.141 54.000 -0.001 0.000 0.861 39 D CB 0.395 41.188 40.800 -0.013 0.000 0.926 39 D HN 0.295 nan 8.370 nan 0.000 0.520 40 I N 1.136 121.663 120.570 -0.072 0.000 2.428 40 I HA 0.096 4.254 4.170 -0.019 0.000 0.289 40 I C 0.479 176.438 176.117 -0.264 0.000 1.019 40 I CA -0.333 60.807 61.300 -0.268 0.000 1.351 40 I CB 1.034 38.697 38.000 -0.561 0.000 1.412 40 I HN -0.498 nan 8.210 nan 0.000 0.513 41 K N 6.342 126.588 120.400 -0.255 0.000 2.292 41 K HA 0.341 4.649 4.320 -0.019 0.000 0.270 41 K C -1.469 175.045 176.600 -0.143 0.000 1.062 41 K CA -0.398 55.830 56.287 -0.097 0.000 0.916 41 K CB 0.737 33.203 32.500 -0.055 0.000 1.166 41 K HN 0.324 nan 8.250 nan 0.000 0.458 42 Y N 3.678 124.026 120.300 0.079 0.000 2.425 42 Y HA 0.207 4.746 4.550 -0.018 0.000 0.347 42 Y C -2.092 173.861 175.900 0.089 0.000 0.976 42 Y CA -2.743 55.395 58.100 0.062 0.000 1.190 42 Y CB 0.696 39.179 38.460 0.039 0.000 1.136 42 Y HN 0.431 nan 8.280 nan 0.000 0.517 43 P HA 0.151 nan 4.420 nan 0.000 0.276 43 P C -0.772 176.627 177.300 0.165 0.000 1.253 43 P CA 0.169 63.368 63.100 0.165 0.000 0.766 43 P CB 0.596 32.361 31.700 0.107 0.000 0.845 44 L N 4.216 125.555 121.223 0.192 0.000 2.334 44 L HA 0.505 4.833 4.340 -0.019 0.000 0.276 44 L C 0.823 177.870 176.870 0.295 0.000 1.014 44 L CA -0.957 53.956 54.840 0.121 0.000 0.815 44 L CB 1.887 43.839 42.059 -0.178 0.000 1.268 44 L HN 0.225 nan 8.230 nan 0.000 0.428 45 R N 1.772 122.418 120.500 0.243 0.000 2.390 45 R HA 0.325 4.654 4.340 -0.019 0.000 0.291 45 R C -0.556 175.929 176.300 0.308 0.000 1.070 45 R CA -0.843 55.409 56.100 0.252 0.000 1.014 45 R CB 1.073 31.450 30.300 0.129 0.000 1.007 45 R HN 0.305 nan 8.270 nan 0.000 0.466 46 L N 5.369 126.731 121.223 0.232 0.000 2.410 46 L HA 0.107 4.435 4.340 -0.019 0.000 0.273 46 L C 0.772 177.576 176.870 -0.109 0.000 1.144 46 L CA 0.568 55.317 54.840 -0.152 0.000 0.863 46 L CB 0.534 42.523 42.059 -0.118 0.000 1.140 46 L HN 0.763 nan 8.230 nan 0.000 0.463 47 I N 0.033 120.502 120.570 -0.167 0.000 4.035 47 I HA 0.455 4.614 4.170 -0.019 0.000 0.321 47 I C -0.770 175.278 176.117 -0.115 0.000 1.289 47 I CA -0.191 61.055 61.300 -0.090 0.000 1.236 47 I CB 0.116 38.085 38.000 -0.050 0.000 1.076 47 I HN 0.644 nan 8.210 nan 0.000 0.418 48 D N 0.170 120.470 120.400 -0.167 0.000 2.685 48 D HA 0.399 5.028 4.640 -0.019 0.000 0.236 48 D C -1.343 174.861 176.300 -0.160 0.000 1.233 48 D CA -0.789 53.125 54.000 -0.143 0.000 0.760 48 D CB 1.162 41.875 40.800 -0.144 0.000 1.410 48 D HN 0.041 nan 8.370 nan 0.000 0.439 49 K N 0.701 121.014 120.400 -0.146 0.000 2.345 49 K HA 0.583 4.891 4.320 -0.019 0.000 0.255 49 K C -1.157 175.292 176.600 -0.251 0.000 0.934 49 K CA -0.882 55.258 56.287 -0.246 0.000 0.801 49 K CB 2.762 35.192 32.500 -0.116 0.000 1.137 49 K HN 0.587 nan 8.250 nan 0.000 0.424 50 E N 4.049 124.051 120.200 -0.331 0.000 2.256 50 E HA 0.277 4.615 4.350 -0.019 0.000 0.268 50 E C -1.074 175.382 176.600 -0.240 0.000 0.877 50 E CA -0.687 55.578 56.400 -0.225 0.000 0.757 50 E CB 1.312 30.908 29.700 -0.174 0.000 1.183 50 E HN 0.503 nan 8.360 nan 0.000 0.418 51 I N 6.443 126.916 120.570 -0.160 0.000 2.379 51 I HA 0.044 4.203 4.170 -0.019 0.000 0.290 51 I C 0.966 177.030 176.117 -0.089 0.000 1.063 51 I CA 0.001 61.227 61.300 -0.123 0.000 1.351 51 I CB 0.693 38.648 38.000 -0.076 0.000 1.410 51 I HN 0.639 nan 8.210 nan 0.000 0.505 52 L N 4.774 125.949 121.223 -0.080 0.000 2.357 52 L HA 0.204 4.532 4.340 -0.019 0.000 0.211 52 L C 0.904 177.769 176.870 -0.007 0.000 1.075 52 L CA 0.189 55.004 54.840 -0.041 0.000 0.830 52 L CB -0.423 41.616 42.059 -0.033 0.000 0.996 52 L HN 0.726 nan 8.230 nan 0.000 0.467 53 S N -2.136 113.564 115.700 -0.001 0.000 2.727 53 S HA 0.173 4.632 4.470 -0.019 0.000 0.278 53 S C 0.823 175.459 174.600 0.060 0.000 1.186 53 S CA -0.276 57.966 58.200 0.069 0.000 0.836 53 S CB 0.575 63.844 63.200 0.115 0.000 1.186 53 S HN 0.306 nan 8.310 nan 0.000 0.499 54 H N 1.047 120.088 119.070 -0.048 0.000 2.492 54 H HA -0.014 4.531 4.556 -0.019 0.000 0.296 54 H C 0.433 175.748 175.328 -0.022 0.000 1.095 54 H CA 2.179 58.177 56.048 -0.084 0.000 1.281 54 H CB -0.602 29.098 29.762 -0.102 0.000 1.374 54 H HN 0.808 nan 8.280 nan 0.000 0.545 55 D N -0.156 119.971 120.400 -0.455 0.000 2.538 55 D HA 0.063 4.691 4.640 -0.019 0.000 0.241 55 D C 0.071 176.318 176.300 -0.089 0.000 1.297 55 D CA 0.236 54.166 54.000 -0.117 0.000 0.804 55 D CB -0.142 40.512 40.800 -0.244 0.000 1.122 55 D HN 0.401 nan 8.370 nan 0.000 0.519 56 T N -1.389 113.107 114.554 -0.097 0.000 2.907 56 T HA 0.856 5.194 4.350 -0.019 0.000 0.292 56 T C -0.283 174.371 174.700 -0.077 0.000 1.043 56 T CA -0.865 61.200 62.100 -0.058 0.000 1.003 56 T CB 2.931 71.773 68.868 -0.043 0.000 1.084 56 T HN 0.162 nan 8.240 nan 0.000 0.483 57 R N 0.636 121.060 120.500 -0.125 0.000 2.752 57 R HA 0.609 4.938 4.340 -0.019 0.000 0.271 57 R C -1.498 174.600 176.300 -0.336 0.000 1.026 57 R CA -1.095 54.820 56.100 -0.309 0.000 0.901 57 R CB 0.929 30.883 30.300 -0.576 0.000 1.243 57 R HN 0.659 nan 8.270 nan 0.000 0.463 58 R N 0.235 120.515 120.500 -0.367 0.000 2.312 58 R HA 0.512 4.840 4.340 -0.019 0.000 0.311 58 R C -1.039 175.019 176.300 -0.404 0.000 1.004 58 R CA -0.124 55.844 56.100 -0.221 0.000 0.902 58 R CB 0.709 30.932 30.300 -0.128 0.000 1.073 58 R HN 0.420 nan 8.270 nan 0.000 0.457 59 F N 2.584 122.534 119.950 -0.000 0.000 2.445 59 F HA 0.424 4.939 4.527 -0.020 0.000 0.348 59 F C 0.335 176.052 175.800 -0.139 0.000 1.125 59 F CA -0.638 57.293 58.000 -0.115 0.000 0.983 59 F CB 1.355 40.369 39.000 0.024 0.000 1.198 59 F HN 0.229 nan 8.300 nan 0.000 0.436 60 R N 3.802 124.208 120.500 -0.157 0.000 2.346 60 R HA 0.688 5.016 4.340 -0.019 0.000 0.311 60 R C -1.744 174.371 176.300 -0.308 0.000 0.983 60 R CA -0.306 55.756 56.100 -0.063 0.000 0.880 60 R CB 0.819 31.059 30.300 -0.101 0.000 1.100 60 R HN 0.473 nan 8.270 nan 0.000 0.453 61 F N 1.832 121.881 119.950 0.166 0.000 2.546 61 F HA 0.551 5.066 4.527 -0.020 0.000 0.320 61 F C 0.319 176.136 175.800 0.028 0.000 1.076 61 F CA -0.974 57.073 58.000 0.078 0.000 0.928 61 F CB 2.077 41.081 39.000 0.008 0.000 1.189 61 F HN 0.583 nan 8.300 nan 0.000 0.465 62 A N 3.360 126.286 122.820 0.176 0.000 2.363 62 A HA 0.633 4.941 4.320 -0.019 0.000 0.270 62 A C -0.308 177.276 177.584 -0.000 0.000 1.121 62 A CA -0.409 51.687 52.037 0.097 0.000 0.800 62 A CB 0.218 19.258 19.000 0.066 0.000 1.052 62 A HN 0.785 nan 8.150 nan 0.000 0.493 63 L N 2.561 123.761 121.223 -0.038 0.000 2.469 63 L HA 0.235 4.563 4.340 -0.019 0.000 0.253 63 L C -1.263 175.494 176.870 -0.188 0.000 1.143 63 L CA -1.782 52.969 54.840 -0.149 0.000 0.804 63 L CB 0.436 42.428 42.059 -0.111 0.000 1.214 63 L HN 0.480 nan 8.230 nan 0.000 0.476 64 P HA -0.142 nan 4.420 nan 0.000 0.217 64 P C -0.229 176.869 177.300 -0.337 0.000 1.148 64 P CA 1.108 63.931 63.100 -0.463 0.000 0.834 64 P CB 0.180 31.367 31.700 -0.855 0.000 0.783 65 S N -5.532 110.017 115.700 -0.251 0.000 2.615 65 S HA 0.430 4.888 4.470 -0.019 0.000 0.269 65 S C -2.710 171.946 174.600 0.092 0.000 1.161 65 S CA -1.382 56.826 58.200 0.013 0.000 0.817 65 S CB 1.337 64.634 63.200 0.163 0.000 1.131 65 S HN -0.308 nan 8.310 nan 0.000 0.467 66 P HA 0.078 nan 4.420 nan 0.000 0.230 66 P C 0.675 178.029 177.300 0.090 0.000 1.158 66 P CA 0.940 64.093 63.100 0.089 0.000 0.769 66 P CB 0.039 31.783 31.700 0.072 0.000 0.807 67 Q N -2.463 117.406 119.800 0.114 0.000 2.392 67 Q HA 0.040 4.369 4.340 -0.019 0.000 0.203 67 Q C 0.250 176.259 176.000 0.017 0.000 0.917 67 Q CA 0.414 56.253 55.803 0.059 0.000 0.939 67 Q CB -0.628 28.129 28.738 0.032 0.000 1.063 67 Q HN 0.414 nan 8.270 nan 0.000 0.516 68 H N -0.098 118.948 119.070 -0.041 0.000 2.615 68 H HA 0.313 4.859 4.556 -0.017 0.000 0.363 68 H C 0.238 175.497 175.328 -0.114 0.000 1.148 68 H CA -0.121 55.884 56.048 -0.072 0.000 1.401 68 H CB 0.546 30.251 29.762 -0.094 0.000 1.461 68 H HN 0.177 nan 8.280 nan 0.000 0.588 69 I N -0.122 120.410 120.570 -0.062 0.000 3.023 69 I HA 0.218 4.377 4.170 -0.019 0.000 0.312 69 I C 0.528 176.571 176.117 -0.123 0.000 1.056 69 I CA -1.070 60.149 61.300 -0.135 0.000 1.033 69 I CB 1.393 39.279 38.000 -0.188 0.000 1.233 69 I HN 0.394 nan 8.210 nan 0.000 0.462 70 L N 3.171 124.299 121.223 -0.158 0.000 2.005 70 L HA 0.282 4.611 4.340 -0.019 0.000 0.207 70 L C 1.257 178.056 176.870 -0.118 0.000 1.072 70 L CA 2.320 57.075 54.840 -0.143 0.000 0.744 70 L CB -0.763 41.224 42.059 -0.120 0.000 0.895 70 L HN 1.140 nan 8.230 nan 0.000 0.433 71 G N 0.066 108.796 108.800 -0.116 0.000 2.742 71 G HA2 -0.162 3.787 3.960 -0.019 0.000 0.257 71 G HA3 -0.162 3.787 3.960 -0.019 0.000 0.257 71 G C -0.733 174.129 174.900 -0.063 0.000 1.143 71 G CA 0.133 45.176 45.100 -0.095 0.000 1.064 71 G HN 0.422 nan 8.290 nan 0.000 0.529 72 L N 1.692 122.876 121.223 -0.065 0.000 2.388 72 L HA 0.679 5.007 4.340 -0.019 0.000 0.267 72 L C -2.179 174.671 176.870 -0.032 0.000 0.995 72 L CA -2.223 52.596 54.840 -0.034 0.000 0.864 72 L CB 1.534 43.583 42.059 -0.017 0.000 1.216 72 L HN 0.011 nan 8.230 nan 0.000 0.430 73 P HA 0.079 nan 4.420 nan 0.000 0.266 73 P C -0.329 176.979 177.300 0.013 0.000 1.195 73 P CA -0.127 62.961 63.100 -0.019 0.000 0.768 73 P CB 0.302 31.992 31.700 -0.016 0.000 0.838 74 I N 2.301 122.883 120.570 0.021 0.000 2.741 74 I HA 0.061 4.219 4.170 -0.019 0.000 0.288 74 I C 1.790 177.988 176.117 0.135 0.000 1.192 74 I CA 1.301 62.645 61.300 0.075 0.000 1.426 74 I CB -1.012 37.060 38.000 0.120 0.000 1.367 74 I HN 0.824 nan 8.210 nan 0.000 0.563 75 G N 5.331 114.241 108.800 0.183 0.000 2.238 75 G HA2 -0.179 3.769 3.960 -0.019 0.000 0.217 75 G HA3 -0.179 3.769 3.960 -0.019 0.000 0.217 75 G C 0.308 175.418 174.900 0.351 0.000 0.996 75 G CA -0.411 44.893 45.100 0.339 0.000 0.632 75 G HN 0.559 nan 8.290 nan 0.000 0.503 76 Q N 0.498 120.407 119.800 0.181 0.000 2.195 76 Q HA 0.637 4.965 4.340 -0.019 0.000 0.250 76 Q C 0.125 176.183 176.000 0.097 0.000 0.988 76 Q CA -0.682 55.194 55.803 0.121 0.000 0.911 76 Q CB 1.365 30.108 28.738 0.008 0.000 1.258 76 Q HN 0.762 nan 8.270 nan 0.000 0.475 77 H N -1.171 117.909 119.070 0.017 0.000 2.906 77 H HA 0.684 5.229 4.556 -0.019 0.000 0.337 77 H C -0.780 174.488 175.328 -0.099 0.000 1.257 77 H CA -1.007 54.999 56.048 -0.070 0.000 1.192 77 H CB 0.833 30.496 29.762 -0.166 0.000 1.912 77 H HN 0.555 nan 8.280 nan 0.000 0.573 78 I N -2.098 118.467 120.570 -0.009 0.000 3.133 78 I HA 0.548 4.707 4.170 -0.019 0.000 0.311 78 I C -1.385 174.622 176.117 -0.184 0.000 1.072 78 I CA -1.296 59.991 61.300 -0.020 0.000 1.015 78 I CB 1.309 39.407 38.000 0.163 0.000 1.233 78 I HN 0.452 nan 8.210 nan 0.000 0.473 79 Y N 1.523 121.888 120.300 0.109 0.000 2.446 79 Y HA 0.710 5.248 4.550 -0.019 0.000 0.345 79 Y C -0.566 175.277 175.900 -0.094 0.000 0.984 79 Y CA -0.715 57.426 58.100 0.069 0.000 1.058 79 Y CB 1.929 40.420 38.460 0.053 0.000 1.220 79 Y HN 0.384 nan 8.280 nan 0.000 0.455 80 L N 3.035 124.281 121.223 0.039 0.000 2.322 80 L HA 0.707 5.036 4.340 -0.019 0.000 0.279 80 L C -0.405 176.415 176.870 -0.084 0.000 1.036 80 L CA -0.532 54.145 54.840 -0.271 0.000 0.807 80 L CB 1.660 43.489 42.059 -0.385 0.000 1.226 80 L HN 0.790 nan 8.230 nan 0.000 0.433 81 S N 0.849 116.460 115.700 -0.148 0.000 2.541 81 S HA 0.805 5.264 4.470 -0.019 0.000 0.271 81 S C -0.757 173.730 174.600 -0.188 0.000 1.133 81 S CA -0.685 57.442 58.200 -0.121 0.000 0.876 81 S CB 2.511 65.669 63.200 -0.069 0.000 1.105 81 S HN 0.647 nan 8.310 nan 0.000 0.470 82 T N 0.257 114.669 114.554 -0.237 0.000 2.770 82 T HA 0.444 4.783 4.350 -0.019 0.000 0.323 82 T C -1.807 172.730 174.700 -0.271 0.000 1.683 82 T CA -0.685 61.233 62.100 -0.303 0.000 1.024 82 T CB 1.506 70.013 68.868 -0.601 0.000 1.557 82 T HN 0.834 nan 8.240 nan 0.000 0.494 83 R N 2.170 122.551 120.500 -0.199 0.000 2.308 83 R HA 0.699 5.028 4.340 -0.019 0.000 0.305 83 R C -0.647 175.576 176.300 -0.129 0.000 1.053 83 R CA -0.308 55.717 56.100 -0.126 0.000 0.957 83 R CB 0.387 30.649 30.300 -0.063 0.000 1.022 83 R HN 0.499 nan 8.270 nan 0.000 0.461 84 I N 3.856 124.373 120.570 -0.089 0.000 2.447 84 I HA 0.144 4.302 4.170 -0.019 0.000 0.287 84 I C -0.561 175.563 176.117 0.013 0.000 1.023 84 I CA -0.660 60.633 61.300 -0.012 0.000 1.083 84 I CB 2.039 40.032 38.000 -0.012 0.000 1.245 84 I HN 0.701 nan 8.210 nan 0.000 0.434 85 D N 5.368 125.792 120.400 0.039 0.000 2.708 85 D HA -0.194 4.435 4.640 -0.019 0.000 0.236 85 D C 1.173 177.479 176.300 0.010 0.000 1.146 85 D CA 1.627 55.643 54.000 0.027 0.000 0.662 85 D CB -0.863 39.952 40.800 0.026 0.000 1.059 85 D HN 1.174 nan 8.370 nan 0.000 0.428 86 G N -0.746 108.058 108.800 0.005 0.000 2.212 86 G HA2 -0.340 3.608 3.960 -0.019 0.000 0.266 86 G HA3 -0.340 3.608 3.960 -0.019 0.000 0.266 86 G C 0.206 175.097 174.900 -0.016 0.000 0.978 86 G CA 0.420 45.517 45.100 -0.004 0.000 0.632 86 G HN 0.487 nan 8.290 nan 0.000 0.537 87 N N 0.005 118.692 118.700 -0.022 0.000 2.361 87 N HA 0.524 5.252 4.740 -0.019 0.000 0.302 87 N C -0.485 174.995 175.510 -0.050 0.000 1.074 87 N CA -0.678 52.353 53.050 -0.032 0.000 0.850 87 N CB 2.063 40.534 38.487 -0.027 0.000 1.228 87 N HN 0.218 nan 8.380 nan 0.000 0.491 88 L N 2.252 123.443 121.223 -0.054 0.000 2.410 88 L HA 0.218 4.546 4.340 -0.019 0.000 0.273 88 L C -0.811 176.016 176.870 -0.072 0.000 1.144 88 L CA 0.065 54.862 54.840 -0.071 0.000 0.863 88 L CB 0.423 42.443 42.059 -0.066 0.000 1.140 88 L HN 0.224 nan 8.230 nan 0.000 0.463 89 V N 7.666 127.524 119.914 -0.092 0.000 2.409 89 V HA 0.474 4.582 4.120 -0.019 0.000 0.291 89 V C -0.236 175.818 176.094 -0.066 0.000 1.020 89 V CA -0.475 61.781 62.300 -0.073 0.000 0.848 89 V CB 1.484 33.257 31.823 -0.082 0.000 0.990 89 V HN 0.737 nan 8.190 nan 0.000 0.430 90 I N 5.997 126.550 120.570 -0.029 0.000 2.478 90 I HA 0.670 4.829 4.170 -0.019 0.000 0.287 90 I C -0.822 175.356 176.117 0.103 0.000 1.042 90 I CA -0.387 60.920 61.300 0.013 0.000 1.067 90 I CB 1.026 38.987 38.000 -0.063 0.000 1.233 90 I HN 0.506 nan 8.210 nan 0.000 0.431 91 R N 7.722 128.347 120.500 0.209 0.000 2.795 91 R HA 0.610 4.939 4.340 -0.019 0.000 0.275 91 R C -2.892 173.455 176.300 0.078 0.000 0.981 91 R CA -1.984 54.208 56.100 0.152 0.000 0.917 91 R CB 2.180 32.522 30.300 0.070 0.000 1.202 91 R HN 0.374 nan 8.270 nan 0.000 0.469 92 P HA 0.358 nan 4.420 nan 0.000 0.284 92 P C -1.369 175.368 177.300 -0.940 0.000 1.253 92 P CA -0.259 62.448 63.100 -0.655 0.000 0.800 92 P CB 0.804 32.071 31.700 -0.722 0.000 0.961 93 Y N -0.799 119.375 120.300 -0.211 0.000 2.479 93 Y HA 0.300 4.838 4.550 -0.020 0.000 0.338 93 Y C 0.245 176.117 175.900 -0.046 0.000 1.055 93 Y CA -0.458 57.580 58.100 -0.104 0.000 1.023 93 Y CB 2.115 40.534 38.460 -0.068 0.000 1.287 93 Y HN 0.140 nan 8.280 nan 0.000 0.447 94 T N 5.387 119.991 114.554 0.083 0.000 2.770 94 T HA 0.370 4.709 4.350 -0.019 0.000 0.297 94 T C -2.678 172.086 174.700 0.106 0.000 0.997 94 T CA -1.617 60.521 62.100 0.063 0.000 0.949 94 T CB 0.916 69.751 68.868 -0.055 0.000 0.941 94 T HN 0.153 nan 8.240 nan 0.000 0.457 95 P HA 0.014 nan 4.420 nan 0.000 0.268 95 P C 1.020 178.378 177.300 0.098 0.000 1.208 95 P CA -0.289 62.904 63.100 0.155 0.000 0.777 95 P CB 0.508 32.297 31.700 0.148 0.000 0.875 96 V N -1.026 118.958 119.914 0.116 0.000 3.650 96 V HA 0.058 4.166 4.120 -0.019 0.000 0.271 96 V C 0.650 176.793 176.094 0.081 0.000 1.281 96 V CA 0.426 62.773 62.300 0.077 0.000 1.120 96 V CB -0.993 30.880 31.823 0.083 0.000 0.856 96 V HN 0.505 nan 8.190 nan 0.000 0.443 97 S N 1.762 117.524 115.700 0.104 0.000 2.655 97 S HA 0.706 5.165 4.470 -0.019 0.000 0.265 97 S C 0.297 174.888 174.600 -0.015 0.000 1.240 97 S CA 0.197 58.436 58.200 0.065 0.000 0.986 97 S CB 1.384 64.600 63.200 0.027 0.000 0.985 97 S HN 1.052 nan 8.310 nan 0.000 0.562 98 S N -1.018 114.638 115.700 -0.075 0.000 2.740 98 S HA 0.479 4.937 4.470 -0.019 0.000 0.300 98 S C -0.559 173.957 174.600 -0.139 0.000 1.147 98 S CA -0.768 57.383 58.200 -0.083 0.000 0.871 98 S CB 0.869 64.031 63.200 -0.063 0.000 1.173 98 S HN 0.506 nan 8.310 nan 0.000 0.510 99 D N 0.542 120.860 120.400 -0.136 0.000 2.352 99 D HA 0.148 4.777 4.640 -0.019 0.000 0.232 99 D C 0.241 176.428 176.300 -0.188 0.000 1.055 99 D CA 0.508 54.398 54.000 -0.183 0.000 0.891 99 D CB -0.158 40.520 40.800 -0.205 0.000 0.897 99 D HN 0.445 nan 8.370 nan 0.000 0.529 100 D N 0.007 120.322 120.400 -0.141 0.000 2.333 100 D HA -0.024 4.604 4.640 -0.019 0.000 0.208 100 D C -0.022 176.210 176.300 -0.114 0.000 0.984 100 D CA 0.380 54.319 54.000 -0.102 0.000 0.873 100 D CB 0.341 41.107 40.800 -0.057 0.000 0.935 100 D HN 0.160 nan 8.370 nan 0.000 0.521 101 D N 1.643 121.926 120.400 -0.196 0.000 2.295 101 D HA 0.139 4.767 4.640 -0.019 0.000 0.248 101 D C 0.281 176.348 176.300 -0.389 0.000 1.154 101 D CA 0.163 53.964 54.000 -0.332 0.000 0.857 101 D CB 1.371 41.773 40.800 -0.662 0.000 1.117 101 D HN -0.064 nan 8.370 nan 0.000 0.468 102 K N 0.207 120.473 120.400 -0.224 0.000 2.110 102 K HA 0.466 4.775 4.320 -0.019 0.000 0.263 102 K C 1.028 177.577 176.600 -0.083 0.000 0.975 102 K CA -0.616 55.590 56.287 -0.135 0.000 0.895 102 K CB 1.869 34.354 32.500 -0.024 0.000 1.060 102 K HN 0.540 nan 8.250 nan 0.000 0.448 103 G N 1.860 110.640 108.800 -0.034 0.000 2.267 103 G HA2 -0.288 3.660 3.960 -0.019 0.000 0.257 103 G HA3 -0.288 3.660 3.960 -0.019 0.000 0.257 103 G C -0.176 174.803 174.900 0.132 0.000 0.998 103 G CA 0.752 45.899 45.100 0.078 0.000 0.620 103 G HN 0.626 nan 8.290 nan 0.000 0.529 104 F N -1.814 118.132 119.950 -0.006 0.000 2.662 104 F HA 0.835 5.352 4.527 -0.017 0.000 0.312 104 F C -0.884 174.915 175.800 -0.003 0.000 1.113 104 F CA -1.283 56.713 58.000 -0.006 0.000 0.951 104 F CB 1.681 40.686 39.000 0.008 0.000 1.344 104 F HN 0.580 nan 8.300 nan 0.000 0.462 105 V N 1.408 121.440 119.914 0.196 0.000 2.656 105 V HA 0.558 4.667 4.120 -0.019 0.000 0.307 105 V C -1.843 174.530 176.094 0.465 0.000 1.051 105 V CA -0.202 62.181 62.300 0.140 0.000 0.893 105 V CB 1.628 33.437 31.823 -0.023 0.000 0.999 105 V HN 0.935 nan 8.190 nan 0.000 0.426 106 D N 5.825 126.480 120.400 0.425 0.000 2.344 106 D HA 0.452 5.080 4.640 -0.019 0.000 0.239 106 D C -0.928 175.573 176.300 0.334 0.000 1.064 106 D CA -0.140 54.102 54.000 0.403 0.000 0.829 106 D CB 1.422 42.457 40.800 0.392 0.000 1.129 106 D HN 0.566 nan 8.370 nan 0.000 0.506 107 L N 2.981 124.433 121.223 0.382 0.000 2.329 107 L HA 0.500 4.829 4.340 -0.019 0.000 0.279 107 L C -0.205 176.825 176.870 0.268 0.000 1.014 107 L CA -1.245 53.794 54.840 0.331 0.000 0.814 107 L CB 2.160 44.432 42.059 0.355 0.000 1.257 107 L HN 0.087 nan 8.230 nan 0.000 0.424 108 V N 4.219 124.260 119.914 0.211 0.000 2.370 108 V HA 0.419 4.527 4.120 -0.019 0.000 0.279 108 V C -0.059 176.163 176.094 0.213 0.000 1.029 108 V CA -0.421 61.973 62.300 0.157 0.000 0.870 108 V CB 2.017 33.906 31.823 0.109 0.000 0.984 108 V HN 0.439 nan 8.190 nan 0.000 0.451 109 V N 5.270 125.325 119.914 0.235 0.000 2.656 109 V HA 0.470 4.578 4.120 -0.019 0.000 0.307 109 V C -0.134 176.056 176.094 0.161 0.000 1.051 109 V CA -1.085 61.382 62.300 0.278 0.000 0.893 109 V CB 2.125 34.178 31.823 0.383 0.000 0.999 109 V HN 0.840 nan 8.190 nan 0.000 0.426 110 K N 3.357 123.796 120.400 0.064 0.000 2.211 110 K HA 0.671 4.980 4.320 -0.019 0.000 0.275 110 K C -1.195 175.233 176.600 -0.287 0.000 1.024 110 K CA -0.360 55.832 56.287 -0.159 0.000 0.887 110 K CB 1.572 33.896 32.500 -0.294 0.000 1.084 110 K HN 0.481 nan 8.250 nan 0.000 0.463 111 V N 5.239 124.980 119.914 -0.289 0.000 2.472 111 V HA 0.244 4.353 4.120 -0.019 0.000 0.290 111 V C -0.970 174.773 176.094 -0.585 0.000 1.037 111 V CA -0.713 61.380 62.300 -0.344 0.000 0.908 111 V CB 0.975 32.623 31.823 -0.291 0.000 0.985 111 V HN 0.644 nan 8.190 nan 0.000 0.454 112 Y N 4.245 124.378 120.300 -0.279 0.000 2.404 112 Y HA 0.508 5.046 4.550 -0.019 0.000 0.344 112 Y C -0.103 175.609 175.900 -0.315 0.000 0.970 112 Y CA -0.376 57.609 58.100 -0.192 0.000 1.180 112 Y CB 0.582 38.998 38.460 -0.074 0.000 1.138 112 Y HN 0.475 nan 8.280 nan 0.000 0.510 113 F N 3.271 123.297 119.950 0.126 0.000 2.404 113 F HA 0.329 4.844 4.527 -0.019 0.000 0.345 113 F C 0.429 176.297 175.800 0.112 0.000 1.110 113 F CA -1.445 56.612 58.000 0.095 0.000 1.130 113 F CB 0.951 39.985 39.000 0.057 0.000 1.129 113 F HN 0.388 nan 8.300 nan 0.000 0.500 114 K N 1.575 122.112 120.400 0.228 0.000 2.505 114 K HA 0.015 4.324 4.320 -0.019 0.000 0.272 114 K C -0.171 176.514 176.600 0.142 0.000 0.963 114 K CA -0.188 56.192 56.287 0.154 0.000 0.932 114 K CB 0.080 32.649 32.500 0.115 0.000 0.924 114 K HN 0.563 nan 8.250 nan 0.000 0.520 123 G N -1.224 107.508 108.800 -0.115 0.000 2.775 123 G HA2 0.470 4.418 3.960 -0.019 0.000 0.198 123 G HA3 0.470 4.418 3.960 -0.019 0.000 0.198 123 G C 1.434 176.309 174.900 -0.041 0.000 1.121 123 G CA 1.304 46.368 45.100 -0.060 0.000 0.686 123 G HN 1.978 nan 8.290 nan 0.000 0.782 124 G N 0.997 109.765 108.800 -0.054 0.000 2.225 124 G HA2 -0.318 3.630 3.960 -0.019 0.000 0.267 124 G HA3 -0.318 3.630 3.960 -0.019 0.000 0.267 124 G C 1.129 176.087 174.900 0.097 0.000 1.024 124 G CA 1.189 46.348 45.100 0.098 0.000 0.784 124 G HN 0.560 nan 8.290 nan 0.000 0.507 125 K N -1.317 119.115 120.400 0.054 0.000 2.032 125 K HA -0.107 4.201 4.320 -0.019 0.000 0.209 125 K C 2.531 179.186 176.600 0.091 0.000 1.048 125 K CA 1.811 58.134 56.287 0.060 0.000 0.927 125 K CB -0.182 32.338 32.500 0.033 0.000 0.712 125 K HN 0.455 nan 8.250 nan 0.000 0.441 126 M N 1.257 120.913 119.600 0.093 0.000 2.099 126 M HA -0.045 4.423 4.480 -0.019 0.000 0.262 126 M C -1.320 175.032 176.300 0.087 0.000 1.067 126 M CA 1.376 56.732 55.300 0.094 0.000 1.124 126 M CB -0.784 31.899 32.600 0.139 0.000 1.353 126 M HN -0.128 nan 8.290 nan 0.000 0.410 127 P HA -0.175 nan 4.420 nan 0.000 0.216 127 P C 1.364 178.662 177.300 -0.004 0.000 1.150 127 P CA 1.373 64.502 63.100 0.049 0.000 0.837 127 P CB -0.204 31.571 31.700 0.126 0.000 0.786 128 Q N -1.737 118.078 119.800 0.025 0.000 2.119 128 Q HA -0.216 4.112 4.340 -0.019 0.000 0.201 128 Q C 2.055 178.061 176.000 0.010 0.000 0.972 128 Q CA 1.217 57.015 55.803 -0.008 0.000 0.847 128 Q CB -0.565 28.175 28.738 0.003 0.000 0.903 128 Q HN 0.193 nan 8.270 nan 0.000 0.433 129 Y N 0.744 121.004 120.300 -0.068 0.000 2.145 129 Y HA -0.244 4.295 4.550 -0.019 0.000 0.286 129 Y C 1.778 177.603 175.900 -0.125 0.000 1.145 129 Y CA 1.692 59.748 58.100 -0.073 0.000 1.148 129 Y CB -0.124 38.295 38.460 -0.069 0.000 0.981 129 Y HN 0.097 nan 8.280 nan 0.000 0.507 130 L N -0.128 121.042 121.223 -0.088 0.000 2.046 130 L HA -0.223 4.105 4.340 -0.019 0.000 0.208 130 L C 2.465 179.119 176.870 -0.359 0.000 1.077 130 L CA 1.823 56.392 54.840 -0.452 0.000 0.747 130 L CB -0.639 40.767 42.059 -1.089 0.000 0.896 130 L HN 0.196 nan 8.230 nan 0.000 0.432 131 E N 0.628 120.762 120.200 -0.109 0.000 2.118 131 E HA -0.223 4.116 4.350 -0.019 0.000 0.195 131 E C 1.685 178.315 176.600 0.049 0.000 0.992 131 E CA 1.399 57.891 56.400 0.152 0.000 0.804 131 E CB -0.019 29.740 29.700 0.099 0.000 0.741 131 E HN 0.362 nan 8.360 nan 0.000 0.458 132 N N -0.400 118.246 118.700 -0.090 0.000 2.398 132 N HA 0.048 4.776 4.740 -0.019 0.000 0.188 132 N C -0.158 175.235 175.510 -0.194 0.000 1.122 132 N CA 0.194 53.165 53.050 -0.132 0.000 0.866 132 N CB 0.070 38.454 38.487 -0.172 0.000 0.970 132 N HN 0.283 nan 8.380 nan 0.000 0.462 133 M N 0.886 120.361 119.600 -0.209 0.000 2.243 133 M HA 0.091 4.560 4.480 -0.019 0.000 0.341 133 M C 0.173 176.444 176.300 -0.049 0.000 1.130 133 M CA 0.114 55.315 55.300 -0.166 0.000 1.162 133 M CB 0.548 33.090 32.600 -0.097 0.000 1.497 133 M HN -0.102 nan 8.290 nan 0.000 0.456 134 N N 2.046 120.725 118.700 -0.036 0.000 2.492 134 N HA 0.453 5.182 4.740 -0.019 0.000 0.289 134 N C -0.603 174.909 175.510 0.005 0.000 1.133 134 N CA -0.474 52.570 53.050 -0.010 0.000 0.961 134 N CB 1.200 39.680 38.487 -0.010 0.000 1.186 134 N HN 0.571 nan 8.380 nan 0.000 0.493 135 I N 0.790 121.360 120.570 0.000 0.000 2.775 135 I HA -0.057 4.102 4.170 -0.019 0.000 0.290 135 I C 1.557 177.682 176.117 0.012 0.000 1.203 135 I CA 0.969 62.267 61.300 -0.005 0.000 1.433 135 I CB 0.100 38.089 38.000 -0.019 0.000 1.354 135 I HN 0.861 nan 8.210 nan 0.000 0.579 136 G N 4.095 112.911 108.800 0.027 0.000 2.234 136 G HA2 -0.213 3.736 3.960 -0.019 0.000 0.235 136 G HA3 -0.213 3.736 3.960 -0.019 0.000 0.235 136 G C 0.068 175.013 174.900 0.075 0.000 0.997 136 G CA -0.376 44.752 45.100 0.046 0.000 0.623 136 G HN 0.574 nan 8.290 nan 0.000 0.514 137 D N 1.745 122.194 120.400 0.081 0.000 2.382 137 D HA 0.507 5.136 4.640 -0.019 0.000 0.240 137 D C 1.109 177.521 176.300 0.187 0.000 1.146 137 D CA 1.201 55.268 54.000 0.111 0.000 0.897 137 D CB 1.162 42.014 40.800 0.087 0.000 1.197 137 D HN 0.541 nan 8.370 nan 0.000 0.432 138 T N -1.378 113.293 114.554 0.196 0.000 2.940 138 T HA 0.746 5.084 4.350 -0.019 0.000 0.288 138 T C 0.027 174.879 174.700 0.254 0.000 1.033 138 T CA -0.889 61.354 62.100 0.239 0.000 1.033 138 T CB 1.326 70.296 68.868 0.170 0.000 1.079 138 T HN 0.359 nan 8.240 nan 0.000 0.496 139 I N 0.227 120.943 120.570 0.244 0.000 2.802 139 I HA 0.421 4.579 4.170 -0.019 0.000 0.298 139 I C -1.039 175.140 176.117 0.103 0.000 1.176 139 I CA -0.999 60.369 61.300 0.114 0.000 1.025 139 I CB 2.453 40.477 38.000 0.040 0.000 1.243 139 I HN 0.784 nan 8.210 nan 0.000 0.424 140 E N 5.161 125.370 120.200 0.016 0.000 2.289 140 E HA 0.336 4.675 4.350 -0.019 0.000 0.278 140 E C -1.607 175.016 176.600 0.038 0.000 1.032 140 E CA -0.126 56.325 56.400 0.085 0.000 0.854 140 E CB 1.089 30.803 29.700 0.025 0.000 1.046 140 E HN 0.221 nan 8.360 nan 0.000 0.409 141 F N 2.375 122.334 119.950 0.015 0.000 2.480 141 F HA 0.481 4.996 4.527 -0.019 0.000 0.329 141 F C 0.396 176.296 175.800 0.167 0.000 1.091 141 F CA -0.691 57.334 58.000 0.041 0.000 0.972 141 F CB 1.432 40.426 39.000 -0.010 0.000 1.150 141 F HN 0.362 nan 8.300 nan 0.000 0.467 142 R N 1.392 122.089 120.500 0.329 0.000 2.739 142 R HA 0.951 5.279 4.340 -0.019 0.000 0.271 142 R C -0.930 175.538 176.300 0.281 0.000 1.010 142 R CA -1.022 55.266 56.100 0.312 0.000 0.897 142 R CB 2.160 32.588 30.300 0.212 0.000 1.236 142 R HN 0.915 nan 8.270 nan 0.000 0.466 143 G N 0.749 109.688 108.800 0.232 0.000 2.341 143 G HA2 0.245 4.193 3.960 -0.019 0.000 0.293 143 G HA3 0.245 4.193 3.960 -0.019 0.000 0.293 143 G C -3.225 171.740 174.900 0.109 0.000 1.298 143 G CA -0.927 44.261 45.100 0.146 0.000 0.868 143 G HN 0.524 nan 8.290 nan 0.000 0.540 144 P HA 0.348 nan 4.420 nan 0.000 0.276 144 P C -0.990 176.287 177.300 -0.039 0.000 1.244 144 P CA -0.347 62.748 63.100 -0.008 0.000 0.801 144 P CB 1.342 33.034 31.700 -0.013 0.000 1.006 145 N N -0.389 118.191 118.700 -0.201 0.000 2.277 145 N HA 0.628 5.356 4.740 -0.019 0.000 0.286 145 N C -0.742 174.548 175.510 -0.367 0.000 1.140 145 N CA -0.197 52.725 53.050 -0.212 0.000 0.799 145 N CB 2.520 40.976 38.487 -0.051 0.000 1.596 145 N HN 0.750 nan 8.380 nan 0.000 0.473 146 G N 0.335 109.128 108.800 -0.012 0.000 2.312 146 G HA2 0.029 3.978 3.960 -0.019 0.000 0.322 146 G HA3 0.029 3.978 3.960 -0.019 0.000 0.322 146 G C -0.072 174.948 174.900 0.199 0.000 1.645 146 G CA -0.786 44.442 45.100 0.212 0.000 0.919 146 G HN 0.411 nan 8.290 nan 0.000 0.699 147 L N 0.667 122.072 121.223 0.302 0.000 2.554 147 L HA 0.356 4.684 4.340 -0.019 0.000 0.226 147 L C 1.151 178.043 176.870 0.038 0.000 1.137 147 L CA 0.432 55.403 54.840 0.220 0.000 0.863 147 L CB 0.047 42.310 42.059 0.341 0.000 0.985 147 L HN 0.488 nan 8.230 nan 0.000 0.451 148 L N 0.276 121.421 121.223 -0.130 0.000 2.346 148 L HA 0.634 4.963 4.340 -0.019 0.000 0.276 148 L C -1.157 175.672 176.870 -0.069 0.000 1.006 148 L CA -0.477 54.124 54.840 -0.398 0.000 0.817 148 L CB 2.181 43.477 42.059 -1.272 0.000 1.272 148 L HN -0.354 nan 8.230 nan 0.000 0.421 149 V N 4.412 124.323 119.914 -0.005 0.000 2.577 149 V HA 0.249 4.358 4.120 -0.019 0.000 0.303 149 V C -1.226 174.889 176.094 0.035 0.000 1.042 149 V CA -0.575 61.747 62.300 0.037 0.000 0.872 149 V CB 1.721 33.539 31.823 -0.008 0.000 0.998 149 V HN 0.601 nan 8.190 nan 0.000 0.423 150 Y N 3.778 123.986 120.300 -0.152 0.000 2.452 150 Y HA 0.279 4.822 4.550 -0.012 0.000 0.348 150 Y C 1.228 176.931 175.900 -0.328 0.000 0.985 150 Y CA -0.206 57.610 58.100 -0.473 0.000 1.214 150 Y CB 1.128 39.311 38.460 -0.462 0.000 1.136 150 Y HN 0.723 nan 8.280 nan 0.000 0.523 151 Q N 4.552 123.912 119.800 -0.735 0.000 2.403 151 Q HA 0.273 4.602 4.340 -0.019 0.000 0.203 151 Q C 0.708 176.253 176.000 -0.758 0.000 0.932 151 Q CA 0.429 55.893 55.803 -0.565 0.000 0.945 151 Q CB 0.261 28.793 28.738 -0.342 0.000 1.045 151 Q HN 1.050 nan 8.270 nan 0.000 0.511 152 G N 1.379 109.249 108.800 -1.551 0.000 2.662 152 G HA2 -0.185 3.763 3.960 -0.019 0.000 0.686 152 G HA3 -0.185 3.763 3.960 -0.019 0.000 0.686 152 G C -0.721 173.785 174.900 -0.656 0.000 1.271 152 G CA -0.695 43.719 45.100 -1.143 0.000 0.816 152 G HN 0.060 nan 8.290 nan 0.000 0.608 153 K N -1.105 119.141 120.400 -0.256 0.000 3.077 153 K HA -0.190 4.119 4.320 -0.019 0.000 0.264 153 K C 1.717 178.302 176.600 -0.027 0.000 1.008 153 K CA 2.343 58.566 56.287 -0.106 0.000 0.740 153 K CB -1.849 30.560 32.500 -0.151 0.000 1.273 153 K HN 2.844 nan 8.250 nan 0.000 0.477 154 G N -0.541 108.357 108.800 0.163 0.000 2.189 154 G HA2 -0.382 3.567 3.960 -0.019 0.000 0.267 154 G HA3 -0.382 3.567 3.960 -0.019 0.000 0.267 154 G C -0.024 175.008 174.900 0.221 0.000 0.975 154 G CA 0.936 46.212 45.100 0.293 0.000 0.644 154 G HN 0.423 nan 8.290 nan 0.000 0.537 155 K N 0.061 120.405 120.400 -0.094 0.000 2.285 155 K HA 0.573 4.882 4.320 -0.019 0.000 0.286 155 K C -0.736 175.717 176.600 -0.245 0.000 1.072 155 K CA -0.293 55.927 56.287 -0.112 0.000 0.913 155 K CB 0.575 32.966 32.500 -0.182 0.000 1.067 155 K HN 0.119 nan 8.250 nan 0.000 0.479 156 F N 1.339 121.322 119.950 0.055 0.000 2.482 156 F HA 0.417 4.937 4.527 -0.013 0.000 0.331 156 F C 0.196 175.979 175.800 -0.029 0.000 1.115 156 F CA -0.887 57.140 58.000 0.045 0.000 0.955 156 F CB 1.841 40.863 39.000 0.036 0.000 1.136 156 F HN 0.450 nan 8.300 nan 0.000 0.452 157 A N 5.558 128.437 122.820 0.098 0.000 2.256 157 A HA 0.783 5.092 4.320 -0.019 0.000 0.317 157 A C -0.744 176.848 177.584 0.013 0.000 1.318 157 A CA -0.445 51.612 52.037 0.033 0.000 0.894 157 A CB 0.007 19.000 19.000 -0.010 0.000 1.165 157 A HN 0.735 nan 8.150 nan 0.000 0.525 158 I N 2.828 123.403 120.570 0.008 0.000 2.436 158 I HA 0.371 4.530 4.170 -0.019 0.000 0.289 158 I C 0.099 176.236 176.117 0.034 0.000 1.010 158 I CA -0.476 60.809 61.300 -0.026 0.000 1.098 158 I CB 1.896 39.870 38.000 -0.043 0.000 1.266 158 I HN 0.656 nan 8.210 nan 0.000 0.434 159 R N 3.828 124.363 120.500 0.058 0.000 2.368 159 R HA 0.518 4.847 4.340 -0.019 0.000 0.302 159 R C 0.877 177.236 176.300 0.099 0.000 1.002 159 R CA -0.406 55.736 56.100 0.069 0.000 0.929 159 R CB 1.728 32.066 30.300 0.064 0.000 1.073 159 R HN 0.807 nan 8.270 nan 0.000 0.464 160 A N 2.479 125.341 122.820 0.070 0.000 1.933 160 A HA -0.143 4.165 4.320 -0.019 0.000 0.218 160 A C 0.216 177.837 177.584 0.061 0.000 1.175 160 A CA 1.747 53.821 52.037 0.062 0.000 0.628 160 A CB -0.414 18.609 19.000 0.039 0.000 0.814 160 A HN 0.877 nan 8.150 nan 0.000 0.444 161 D N -4.819 115.616 120.400 0.058 0.000 2.665 161 D HA 0.309 4.938 4.640 -0.019 0.000 0.287 161 D C 0.127 176.460 176.300 0.054 0.000 1.266 161 D CA -0.628 53.406 54.000 0.055 0.000 0.830 161 D CB 0.302 41.123 40.800 0.035 0.000 1.356 161 D HN -0.079 nan 8.370 nan 0.000 0.437 162 K N -0.242 120.189 120.400 0.053 0.000 2.127 162 K HA -0.176 4.133 4.320 -0.019 0.000 0.208 162 K C 1.075 177.695 176.600 0.034 0.000 1.047 162 K CA 1.353 57.668 56.287 0.047 0.000 0.927 162 K CB -0.163 32.361 32.500 0.040 0.000 0.716 162 K HN 0.325 nan 8.250 nan 0.000 0.450 163 K N 0.470 120.887 120.400 0.027 0.000 2.404 163 K HA 0.122 4.431 4.320 -0.019 0.000 0.194 163 K C 0.025 176.636 176.600 0.020 0.000 1.023 163 K CA -0.083 56.216 56.287 0.020 0.000 1.094 163 K CB 0.750 33.258 32.500 0.015 0.000 0.841 163 K HN -0.040 nan 8.250 nan 0.000 0.523 164 S N 1.415 117.130 115.700 0.025 0.000 2.617 164 S HA 0.252 4.710 4.470 -0.019 0.000 0.283 164 S C -0.113 174.500 174.600 0.022 0.000 1.189 164 S CA -0.927 57.287 58.200 0.023 0.000 1.036 164 S CB 0.916 64.133 63.200 0.027 0.000 1.014 164 S HN 0.154 nan 8.310 nan 0.000 0.522 165 N N 3.583 122.293 118.700 0.017 0.000 2.520 165 N HA 0.246 4.975 4.740 -0.019 0.000 0.273 165 N C -2.362 173.159 175.510 0.018 0.000 1.155 165 N CA -1.114 51.945 53.050 0.014 0.000 0.967 165 N CB 0.179 38.672 38.487 0.010 0.000 1.092 165 N HN 0.387 nan 8.380 nan 0.000 0.457 166 P HA 0.037 nan 4.420 nan 0.000 0.269 166 P C -0.398 176.913 177.300 0.019 0.000 1.209 166 P CA -0.170 62.942 63.100 0.019 0.000 0.776 166 P CB 0.811 32.518 31.700 0.011 0.000 0.876 167 V N 3.665 123.594 119.914 0.025 0.000 2.406 167 V HA 0.110 4.219 4.120 -0.019 0.000 0.272 167 V C 0.542 176.656 176.094 0.032 0.000 1.043 167 V CA -0.462 61.853 62.300 0.026 0.000 0.915 167 V CB 1.424 33.266 31.823 0.031 0.000 0.988 167 V HN 0.265 nan 8.190 nan 0.000 0.466 168 V N 7.162 127.092 119.914 0.027 0.000 2.407 168 V HA 0.575 4.683 4.120 -0.019 0.000 0.278 168 V C 0.176 176.298 176.094 0.048 0.000 1.037 168 V CA -0.575 61.746 62.300 0.034 0.000 0.900 168 V CB 1.357 33.185 31.823 0.008 0.000 0.983 168 V HN 0.835 nan 8.190 nan 0.000 0.459 169 R N 2.184 122.735 120.500 0.085 0.000 2.651 169 R HA 0.606 4.935 4.340 -0.019 0.000 0.278 169 R C -1.023 175.363 176.300 0.143 0.000 1.010 169 R CA -0.689 55.466 56.100 0.092 0.000 0.896 169 R CB 2.457 32.806 30.300 0.081 0.000 1.211 169 R HN 0.656 nan 8.270 nan 0.000 0.456 170 T N 2.325 116.947 114.554 0.112 0.000 2.795 170 T HA 0.442 4.780 4.350 -0.019 0.000 0.282 170 T C -0.021 174.772 174.700 0.156 0.000 0.980 170 T CA -0.667 61.515 62.100 0.137 0.000 1.012 170 T CB 1.260 70.170 68.868 0.071 0.000 0.936 170 T HN 0.391 nan 8.240 nan 0.000 0.457 171 V N 1.400 121.453 119.914 0.230 0.000 3.113 171 V HA 0.651 4.759 4.120 -0.019 0.000 0.316 171 V C 0.389 176.603 176.094 0.200 0.000 1.125 171 V CA -0.951 61.462 62.300 0.189 0.000 1.026 171 V CB 2.209 34.139 31.823 0.178 0.000 1.080 171 V HN 0.745 nan 8.190 nan 0.000 0.444 172 K N 0.081 120.581 120.400 0.167 0.000 2.365 172 K HA 0.367 4.676 4.320 -0.019 0.000 0.195 172 K C 0.151 176.878 176.600 0.211 0.000 1.079 172 K CA 0.359 56.753 56.287 0.177 0.000 0.979 172 K CB 0.878 33.465 32.500 0.145 0.000 0.929 172 K HN 0.692 nan 8.250 nan 0.000 0.523 173 S N 1.082 116.900 115.700 0.197 0.000 2.532 173 S HA 0.379 4.838 4.470 -0.019 0.000 0.299 173 S C -0.766 173.945 174.600 0.185 0.000 1.105 173 S CA -0.737 57.612 58.200 0.248 0.000 1.018 173 S CB 2.582 65.888 63.200 0.177 0.000 1.021 173 S HN -0.149 nan 8.310 nan 0.000 0.483 174 V N 2.724 122.784 119.914 0.243 0.000 2.350 174 V HA 0.625 4.734 4.120 -0.019 0.000 0.285 174 V C 0.729 176.936 176.094 0.187 0.000 1.014 174 V CA -0.595 61.782 62.300 0.128 0.000 0.831 174 V CB 1.326 33.216 31.823 0.111 0.000 1.000 174 V HN 0.962 nan 8.190 nan 0.000 0.433 175 G N 4.809 113.654 108.800 0.074 0.000 2.420 175 G HA2 0.675 4.624 3.960 -0.019 0.000 0.284 175 G HA3 0.675 4.624 3.960 -0.019 0.000 0.284 175 G C -0.660 174.289 174.900 0.082 0.000 1.177 175 G CA -0.506 44.642 45.100 0.080 0.000 0.841 175 G HN 0.577 nan 8.290 nan 0.000 0.527 176 M N 1.774 121.458 119.600 0.140 0.000 2.267 176 M HA 0.383 4.851 4.480 -0.019 0.000 0.289 176 M C -1.001 175.388 176.300 0.149 0.000 1.043 176 M CA -0.277 55.107 55.300 0.139 0.000 0.928 176 M CB 2.736 35.427 32.600 0.153 0.000 1.613 176 M HN 0.239 nan 8.290 nan 0.000 0.450 177 I N 2.609 123.259 120.570 0.134 0.000 2.382 177 I HA 0.736 4.895 4.170 -0.019 0.000 0.286 177 I C -0.339 175.880 176.117 0.170 0.000 1.002 177 I CA -0.613 60.780 61.300 0.156 0.000 1.135 177 I CB 1.648 39.715 38.000 0.112 0.000 1.288 177 I HN 0.761 nan 8.210 nan 0.000 0.448 178 A N 4.517 127.471 122.820 0.224 0.000 2.365 178 A HA 0.882 5.191 4.320 -0.019 0.000 0.318 178 A C -0.202 177.626 177.584 0.408 0.000 1.091 178 A CA -0.614 51.560 52.037 0.229 0.000 0.763 178 A CB 1.614 20.636 19.000 0.037 0.000 1.248 178 A HN 0.786 nan 8.150 nan 0.000 0.442 179 G N 0.613 109.596 108.800 0.305 0.000 2.557 179 G HA2 0.624 4.572 3.960 -0.019 0.000 0.310 179 G HA3 0.624 4.572 3.960 -0.019 0.000 0.310 179 G C 0.629 175.708 174.900 0.299 0.000 1.328 179 G CA 0.442 45.709 45.100 0.279 0.000 0.945 179 G HN 2.113 nan 8.290 nan 0.000 0.494 180 G N 2.296 111.290 108.800 0.323 0.000 2.651 180 G HA2 -0.299 3.650 3.960 -0.019 0.000 0.315 180 G HA3 -0.299 3.650 3.960 -0.019 0.000 0.315 180 G C 1.734 176.843 174.900 0.348 0.000 1.258 180 G CA 1.680 46.944 45.100 0.274 0.000 1.002 180 G HN 1.897 nan 8.290 nan 0.000 0.551 181 T N -0.655 114.018 114.554 0.199 0.000 3.077 181 T HA 0.230 4.569 4.350 -0.019 0.000 0.269 181 T C 2.290 177.041 174.700 0.085 0.000 1.146 181 T CA 1.518 63.704 62.100 0.143 0.000 1.091 181 T CB -0.452 68.483 68.868 0.112 0.000 0.892 181 T HN 1.749 nan 8.240 nan 0.000 0.533 182 G N 1.084 109.948 108.800 0.107 0.000 2.625 182 G HA2 -0.007 3.942 3.960 -0.019 0.000 0.214 182 G HA3 -0.007 3.942 3.960 -0.019 0.000 0.214 182 G C 1.203 176.083 174.900 -0.034 0.000 1.132 182 G CA 0.362 45.483 45.100 0.034 0.000 0.782 182 G HN 0.560 nan 8.290 nan 0.000 0.538 183 I N 1.879 122.426 120.570 -0.038 0.000 2.493 183 I HA -0.106 4.053 4.170 -0.019 0.000 0.254 183 I C 2.964 178.959 176.117 -0.203 0.000 1.160 183 I CA 1.976 63.108 61.300 -0.281 0.000 1.445 183 I CB -0.380 37.303 38.000 -0.528 0.000 1.086 183 I HN 0.219 nan 8.210 nan 0.000 0.433 184 T N -1.498 112.984 114.554 -0.121 0.000 2.746 184 T HA -0.004 4.334 4.350 -0.019 0.000 0.267 184 T C -0.222 174.354 174.700 -0.208 0.000 1.039 184 T CA 1.174 63.204 62.100 -0.116 0.000 1.142 184 T CB -1.905 66.943 68.868 -0.033 0.000 0.866 184 T HN 0.212 nan 8.240 nan 0.000 0.444 185 P HA 0.069 nan 4.420 nan 0.000 0.219 185 P C 1.720 178.738 177.300 -0.470 0.000 1.150 185 P CA 0.831 63.545 63.100 -0.643 0.000 0.814 185 P CB -0.111 30.751 31.700 -1.396 0.000 0.787 186 M N -1.640 117.778 119.600 -0.304 0.000 2.123 186 M HA -0.036 4.432 4.480 -0.019 0.000 0.263 186 M C 2.020 178.220 176.300 -0.166 0.000 1.069 186 M CA 1.320 56.532 55.300 -0.146 0.000 1.133 186 M CB -1.892 30.643 32.600 -0.109 0.000 1.356 186 M HN -0.026 nan 8.290 nan 0.000 0.415 187 L N 0.838 121.946 121.223 -0.191 0.000 2.083 187 L HA -0.186 4.142 4.340 -0.019 0.000 0.209 187 L C 2.554 179.329 176.870 -0.158 0.000 1.083 187 L CA 1.853 56.581 54.840 -0.186 0.000 0.752 187 L CB -0.851 41.124 42.059 -0.140 0.000 0.899 187 L HN 0.429 nan 8.230 nan 0.000 0.433 188 Q N -1.092 118.630 119.800 -0.129 0.000 2.084 188 Q HA -0.184 4.144 4.340 -0.019 0.000 0.202 188 Q C 2.072 178.023 176.000 -0.082 0.000 0.978 188 Q CA 2.361 58.110 55.803 -0.089 0.000 0.844 188 Q CB -0.019 28.676 28.738 -0.071 0.000 0.898 188 Q HN 0.472 nan 8.270 nan 0.000 0.426 189 V N 0.883 120.745 119.914 -0.085 0.000 2.307 189 V HA -0.267 3.841 4.120 -0.019 0.000 0.245 189 V C 2.332 178.310 176.094 -0.194 0.000 1.045 189 V CA 1.580 63.818 62.300 -0.104 0.000 1.024 189 V CB -0.493 31.312 31.823 -0.029 0.000 0.651 189 V HN 0.364 nan 8.190 nan 0.000 0.449 190 I N -0.217 120.215 120.570 -0.229 0.000 2.118 190 I HA -0.319 3.839 4.170 -0.019 0.000 0.241 190 I C 2.774 178.699 176.117 -0.321 0.000 1.070 190 I CA 1.875 62.961 61.300 -0.357 0.000 1.327 190 I CB -0.446 37.190 38.000 -0.607 0.000 1.034 190 I HN 0.212 nan 8.210 nan 0.000 0.405 191 R N 0.481 120.830 120.500 -0.252 0.000 2.096 191 R HA -0.122 4.206 4.340 -0.019 0.000 0.235 191 R C 2.430 178.648 176.300 -0.136 0.000 1.127 191 R CA 1.354 57.338 56.100 -0.194 0.000 0.968 191 R CB -0.437 29.785 30.300 -0.130 0.000 0.861 191 R HN 0.405 nan 8.270 nan 0.000 0.440 192 A N 0.583 123.350 122.820 -0.089 0.000 1.898 192 A HA -0.106 4.203 4.320 -0.019 0.000 0.216 192 A C 2.329 179.924 177.584 0.019 0.000 1.181 192 A CA 1.292 53.326 52.037 -0.006 0.000 0.620 192 A CB -0.496 18.561 19.000 0.094 0.000 0.819 192 A HN 0.105 nan 8.150 nan 0.000 0.442 193 V N 0.311 120.206 119.914 -0.032 0.000 2.261 193 V HA -0.257 3.851 4.120 -0.019 0.000 0.246 193 V C 2.567 178.624 176.094 -0.061 0.000 1.047 193 V CA 2.022 64.322 62.300 0.000 0.000 1.015 193 V CB -0.790 30.975 31.823 -0.097 0.000 0.642 193 V HN 0.576 nan 8.190 nan 0.000 0.446 194 L N 0.598 121.709 121.223 -0.187 0.000 2.131 194 L HA -0.179 4.150 4.340 -0.019 0.000 0.210 194 L C 2.538 179.244 176.870 -0.273 0.000 1.092 194 L CA 1.862 56.499 54.840 -0.338 0.000 0.759 194 L CB -0.744 40.942 42.059 -0.622 0.000 0.903 194 L HN 0.500 nan 8.230 nan 0.000 0.435 195 K N -0.654 119.651 120.400 -0.158 0.000 2.432 195 K HA -0.083 4.225 4.320 -0.019 0.000 0.196 195 K C 0.323 176.908 176.600 -0.025 0.000 1.038 195 K CA 0.543 56.783 56.287 -0.077 0.000 0.986 195 K CB -0.081 32.387 32.500 -0.054 0.000 0.782 195 K HN 0.031 nan 8.250 nan 0.000 0.485 196 D N 2.719 123.110 120.400 -0.016 0.000 2.456 196 D HA 0.124 4.752 4.640 -0.019 0.000 0.219 196 D C -1.558 174.768 176.300 0.043 0.000 1.126 196 D CA -2.774 51.234 54.000 0.014 0.000 0.890 196 D CB 1.628 42.438 40.800 0.017 0.000 1.025 196 D HN -0.022 nan 8.370 nan 0.000 0.511 197 P HA -0.107 nan 4.420 nan 0.000 0.223 197 P C 0.292 177.663 177.300 0.118 0.000 1.144 197 P CA 0.627 63.776 63.100 0.082 0.000 0.783 197 P CB 0.496 32.239 31.700 0.071 0.000 0.771 198 N N -0.293 118.474 118.700 0.111 0.000 2.230 198 N HA 0.015 4.743 4.740 -0.019 0.000 0.202 198 N C 0.055 175.653 175.510 0.147 0.000 1.119 198 N CA 0.194 53.339 53.050 0.157 0.000 0.851 198 N CB -0.063 38.465 38.487 0.069 0.000 0.990 198 N HN 0.149 nan 8.380 nan 0.000 0.497 199 D N 0.181 120.676 120.400 0.158 0.000 2.347 199 D HA 0.090 4.719 4.640 -0.019 0.000 0.235 199 D C 0.594 177.062 176.300 0.279 0.000 1.149 199 D CA -0.194 53.887 54.000 0.135 0.000 0.850 199 D CB 0.401 41.271 40.800 0.117 0.000 1.061 199 D HN 0.285 nan 8.370 nan 0.000 0.487 200 H N 1.659 120.771 119.070 0.070 0.000 2.547 200 H HA 0.060 4.606 4.556 -0.017 0.000 0.266 200 H C 0.367 175.752 175.328 0.094 0.000 0.988 200 H CA -0.103 55.989 56.048 0.074 0.000 1.147 200 H CB 0.595 30.398 29.762 0.067 0.000 1.365 200 H HN 0.254 nan 8.280 nan 0.000 0.589 201 T N 2.099 116.792 114.554 0.232 0.000 2.934 201 T HA 0.065 4.403 4.350 -0.019 0.000 0.306 201 T C 0.300 175.097 174.700 0.161 0.000 1.042 201 T CA 0.020 62.242 62.100 0.203 0.000 1.145 201 T CB 1.381 70.372 68.868 0.205 0.000 0.982 201 T HN -0.041 nan 8.240 nan 0.000 0.544 202 V N 3.264 123.286 119.914 0.181 0.000 2.417 202 V HA 0.296 4.404 4.120 -0.019 0.000 0.291 202 V C 0.196 176.389 176.094 0.165 0.000 1.024 202 V CA -0.866 61.505 62.300 0.118 0.000 0.861 202 V CB 1.391 33.276 31.823 0.103 0.000 0.985 202 V HN 1.054 nan 8.190 nan 0.000 0.436 203 C N 5.188 124.546 119.300 0.095 0.000 2.319 203 C HA 0.651 5.100 4.460 -0.019 0.000 0.335 203 C C -0.576 174.528 174.990 0.189 0.000 1.274 203 C CA -0.906 58.232 59.018 0.201 0.000 1.806 203 C CB -0.041 27.773 27.740 0.123 0.000 2.329 203 C HN 0.749 nan 8.230 nan 0.000 0.524 204 Y N 2.836 123.259 120.300 0.205 0.000 2.326 204 Y HA 0.599 5.137 4.550 -0.020 0.000 0.331 204 Y C -0.110 175.907 175.900 0.196 0.000 0.962 204 Y CA -0.773 57.436 58.100 0.182 0.000 1.167 204 Y CB 0.989 39.525 38.460 0.127 0.000 1.148 204 Y HN 0.524 nan 8.280 nan 0.000 0.463 205 L N 5.428 126.853 121.223 0.338 0.000 2.307 205 L HA 0.678 5.006 4.340 -0.019 0.000 0.284 205 L C -1.613 175.410 176.870 0.255 0.000 1.023 205 L CA -0.920 54.094 54.840 0.290 0.000 0.810 205 L CB 1.385 43.653 42.059 0.348 0.000 1.231 205 L HN 0.572 nan 8.230 nan 0.000 0.423 206 L N 6.200 127.588 121.223 0.275 0.000 2.353 206 L HA 0.520 4.849 4.340 -0.019 0.000 0.270 206 L C -1.734 175.362 176.870 0.376 0.000 1.003 206 L CA -0.134 54.899 54.840 0.321 0.000 0.862 206 L CB 0.881 43.118 42.059 0.296 0.000 1.221 206 L HN 0.536 nan 8.230 nan 0.000 0.430 207 F N 5.066 125.122 119.950 0.176 0.000 2.388 207 F HA 0.789 5.305 4.527 -0.018 0.000 0.358 207 F C -0.086 175.847 175.800 0.223 0.000 1.122 207 F CA -1.287 56.835 58.000 0.204 0.000 1.056 207 F CB 1.192 40.345 39.000 0.255 0.000 1.155 207 F HN 0.633 nan 8.300 nan 0.000 0.461 208 A N 6.519 129.527 122.820 0.313 0.000 2.304 208 A HA 0.743 5.052 4.320 -0.019 0.000 0.323 208 A C -0.703 176.813 177.584 -0.114 0.000 1.195 208 A CA -0.554 51.541 52.037 0.095 0.000 0.826 208 A CB 0.733 19.852 19.000 0.197 0.000 1.184 208 A HN 0.801 nan 8.150 nan 0.000 0.496 209 N N 0.534 119.134 118.700 -0.167 0.000 2.647 209 N HA 0.199 4.928 4.740 -0.019 0.000 0.266 209 N C 0.202 175.660 175.510 -0.086 0.000 1.373 209 N CA -0.552 52.387 53.050 -0.185 0.000 0.807 209 N CB 1.552 39.808 38.487 -0.385 0.000 1.513 209 N HN 0.702 nan 8.380 nan 0.000 0.505 210 Q N -0.024 119.749 119.800 -0.046 0.000 2.167 210 Q HA -0.024 4.304 4.340 -0.019 0.000 0.202 210 Q C 0.314 176.249 176.000 -0.109 0.000 0.970 210 Q CA 1.028 56.819 55.803 -0.020 0.000 0.855 210 Q CB 0.113 28.868 28.738 0.029 0.000 0.911 210 Q HN 0.673 nan 8.270 nan 0.000 0.438 211 S N -2.312 113.283 115.700 -0.176 0.000 2.636 211 S HA 0.141 4.599 4.470 -0.019 0.000 0.268 211 S C 0.236 174.623 174.600 -0.355 0.000 1.159 211 S CA -0.833 57.197 58.200 -0.282 0.000 0.815 211 S CB 1.429 64.497 63.200 -0.220 0.000 1.130 211 S HN 0.186 nan 8.310 nan 0.000 0.471 212 E N 1.320 121.229 120.200 -0.484 0.000 2.085 212 E HA -0.239 4.099 4.350 -0.019 0.000 0.194 212 E C 1.811 178.255 176.600 -0.259 0.000 0.994 212 E CA 1.720 57.852 56.400 -0.447 0.000 0.801 212 E CB -0.266 29.166 29.700 -0.447 0.000 0.743 212 E HN 0.682 nan 8.360 nan 0.000 0.453 213 K N -0.061 120.209 120.400 -0.218 0.000 2.360 213 K HA -0.151 4.158 4.320 -0.019 0.000 0.201 213 K C 0.751 177.318 176.600 -0.056 0.000 1.046 213 K CA 1.684 57.878 56.287 -0.155 0.000 0.945 213 K CB 0.135 32.489 32.500 -0.243 0.000 0.750 213 K HN 0.057 nan 8.250 nan 0.000 0.464 214 D N 0.988 121.344 120.400 -0.073 0.000 2.328 214 D HA 0.099 4.727 4.640 -0.019 0.000 0.221 214 D C 0.105 176.333 176.300 -0.119 0.000 1.072 214 D CA 0.150 54.149 54.000 -0.002 0.000 0.850 214 D CB 0.175 40.975 40.800 0.001 0.000 0.922 214 D HN 0.291 nan 8.370 nan 0.000 0.516 215 I N 2.371 122.819 120.570 -0.204 0.000 2.349 215 I HA -0.042 4.117 4.170 -0.019 0.000 0.302 215 I C 0.271 176.376 176.117 -0.020 0.000 1.180 215 I CA -0.502 60.617 61.300 -0.301 0.000 1.405 215 I CB 0.043 37.773 38.000 -0.451 0.000 1.474 215 I HN -0.171 nan 8.210 nan 0.000 0.632 216 L N 7.791 129.084 121.223 0.116 0.000 2.540 216 L HA 0.007 4.336 4.340 -0.019 0.000 0.276 216 L C 0.869 177.925 176.870 0.310 0.000 1.212 216 L CA 0.513 55.491 54.840 0.230 0.000 0.893 216 L CB -0.029 42.203 42.059 0.287 0.000 1.138 216 L HN 0.559 nan 8.230 nan 0.000 0.491 217 L N 3.776 125.106 121.223 0.178 0.000 4.040 217 L HA -0.343 3.986 4.340 -0.019 0.000 0.410 217 L C 1.865 178.849 176.870 0.190 0.000 1.187 217 L CA 0.916 55.848 54.840 0.154 0.000 0.956 217 L CB -1.421 40.715 42.059 0.128 0.000 2.022 217 L HN 0.806 nan 8.230 nan 0.000 0.897 218 R N 1.033 121.642 120.500 0.182 0.000 2.096 218 R HA -0.178 4.150 4.340 -0.019 0.000 0.240 218 R C -0.531 175.868 176.300 0.164 0.000 1.139 218 R CA 2.403 58.611 56.100 0.181 0.000 0.952 218 R CB -0.476 29.847 30.300 0.038 0.000 0.854 218 R HN 0.327 nan 8.270 nan 0.000 0.436 219 P HA -0.128 nan 4.420 nan 0.000 0.215 219 P C 0.511 177.882 177.300 0.119 0.000 1.153 219 P CA 1.427 64.587 63.100 0.100 0.000 0.853 219 P CB 0.039 31.780 31.700 0.069 0.000 0.788 220 E N -0.563 119.708 120.200 0.117 0.000 2.051 220 E HA -0.139 4.200 4.350 -0.019 0.000 0.192 220 E C 2.030 178.727 176.600 0.162 0.000 0.991 220 E CA 1.032 57.500 56.400 0.114 0.000 0.799 220 E CB -1.135 28.617 29.700 0.087 0.000 0.748 220 E HN 0.174 nan 8.360 nan 0.000 0.449 221 L N 0.605 121.954 121.223 0.211 0.000 2.017 221 L HA -0.212 4.116 4.340 -0.019 0.000 0.208 221 L C 2.309 179.389 176.870 0.351 0.000 1.073 221 L CA 1.479 56.517 54.840 0.330 0.000 0.745 221 L CB -0.389 41.891 42.059 0.368 0.000 0.894 221 L HN 0.163 nan 8.230 nan 0.000 0.432 222 E N -0.362 119.987 120.200 0.249 0.000 2.150 222 E HA -0.268 4.070 4.350 -0.019 0.000 0.193 222 E C 2.038 178.737 176.600 0.165 0.000 0.985 222 E CA 1.127 57.637 56.400 0.182 0.000 0.814 222 E CB 0.024 29.824 29.700 0.168 0.000 0.752 222 E HN 0.471 nan 8.360 nan 0.000 0.466 223 E N 0.996 121.295 120.200 0.166 0.000 2.072 223 E HA -0.165 4.174 4.350 -0.019 0.000 0.191 223 E C 2.104 178.822 176.600 0.196 0.000 0.985 223 E CA 0.582 57.066 56.400 0.141 0.000 0.801 223 E CB 0.020 29.789 29.700 0.116 0.000 0.750 223 E HN 0.178 nan 8.360 nan 0.000 0.452 224 L N 0.716 122.102 121.223 0.272 0.000 2.012 224 L HA -0.197 4.132 4.340 -0.019 0.000 0.210 224 L C 3.009 180.203 176.870 0.539 0.000 1.073 224 L CA 1.547 56.622 54.840 0.391 0.000 0.748 224 L CB -0.519 41.691 42.059 0.252 0.000 0.891 224 L HN 0.204 nan 8.230 nan 0.000 0.431 225 R N 0.349 121.141 120.500 0.486 0.000 2.073 225 R HA -0.171 4.157 4.340 -0.019 0.000 0.234 225 R C 2.024 178.395 176.300 0.117 0.000 1.134 225 R CA 1.800 58.019 56.100 0.198 0.000 0.952 225 R CB -0.210 29.999 30.300 -0.151 0.000 0.850 225 R HN 0.414 nan 8.270 nan 0.000 0.433 226 N N 1.036 119.794 118.700 0.097 0.000 2.166 226 N HA -0.159 4.570 4.740 -0.019 0.000 0.186 226 N C 1.246 176.752 175.510 -0.007 0.000 1.019 226 N CA 1.544 54.618 53.050 0.041 0.000 0.856 226 N CB -0.127 38.385 38.487 0.042 0.000 0.993 226 N HN 0.496 nan 8.380 nan 0.000 0.426 227 E N -0.724 119.458 120.200 -0.030 0.000 2.442 227 E HA -0.000 4.338 4.350 -0.019 0.000 0.195 227 E C -0.125 176.104 176.600 -0.617 0.000 1.030 227 E CA 0.443 56.666 56.400 -0.294 0.000 0.869 227 E CB 0.099 29.604 29.700 -0.326 0.000 0.857 227 E HN 0.554 nan 8.360 nan 0.000 0.505 228 H N -0.780 118.349 119.070 0.099 0.000 2.825 228 H HA 0.101 4.645 4.556 -0.019 0.000 0.226 228 H C 0.943 176.331 175.328 0.101 0.000 1.414 228 H CA -0.081 56.025 56.048 0.096 0.000 1.198 228 H CB 0.574 30.403 29.762 0.113 0.000 2.013 228 H HN 0.028 nan 8.280 nan 0.000 0.530 229 S N -1.008 114.747 115.700 0.092 0.000 2.419 229 S HA -0.187 4.271 4.470 -0.019 0.000 0.233 229 S C 1.808 176.423 174.600 0.025 0.000 1.016 229 S CA 1.554 59.777 58.200 0.039 0.000 0.974 229 S CB -0.013 63.188 63.200 0.003 0.000 0.786 229 S HN 0.327 nan 8.310 nan 0.000 0.492 230 S N 1.775 117.503 115.700 0.046 0.000 2.387 230 S HA 0.116 4.575 4.470 -0.019 0.000 0.226 230 S C 1.835 176.449 174.600 0.022 0.000 1.026 230 S CA 0.747 58.961 58.200 0.024 0.000 0.972 230 S CB -0.187 63.029 63.200 0.027 0.000 0.814 230 S HN 0.570 nan 8.310 nan 0.000 0.477 231 R N -0.642 119.908 120.500 0.084 0.000 2.362 231 R HA 0.292 4.620 4.340 -0.019 0.000 0.227 231 R C -0.912 175.466 176.300 0.131 0.000 0.905 231 R CA -0.040 56.106 56.100 0.078 0.000 1.067 231 R CB 0.452 30.809 30.300 0.096 0.000 1.078 231 R HN 0.223 nan 8.270 nan 0.000 0.516 232 F N 1.644 121.547 119.950 -0.079 0.000 2.671 232 F HA 0.390 4.906 4.527 -0.018 0.000 0.332 232 F C -1.271 174.463 175.800 -0.111 0.000 1.189 232 F CA -1.512 56.433 58.000 -0.092 0.000 0.988 232 F CB 0.935 39.929 39.000 -0.009 0.000 1.258 232 F HN -0.360 nan 8.300 nan 0.000 0.471 233 K N 6.134 126.330 120.400 -0.341 0.000 2.159 233 K HA 0.676 4.984 4.320 -0.019 0.000 0.266 233 K C -1.512 174.808 176.600 -0.467 0.000 0.975 233 K CA -0.888 55.177 56.287 -0.370 0.000 0.865 233 K CB 2.451 34.776 32.500 -0.292 0.000 1.087 233 K HN 0.693 nan 8.250 nan 0.000 0.446 234 L N 2.343 123.321 121.223 -0.408 0.000 2.410 234 L HA 0.588 4.916 4.340 -0.019 0.000 0.270 234 L C -1.868 174.905 176.870 -0.162 0.000 0.983 234 L CA -0.370 54.208 54.840 -0.436 0.000 0.822 234 L CB 1.646 43.261 42.059 -0.741 0.000 1.285 234 L HN 0.740 nan 8.230 nan 0.000 0.409 235 W N 5.314 126.361 121.300 -0.422 0.000 3.138 235 W HA 0.463 5.111 4.660 -0.020 0.000 0.331 235 W C -1.985 174.301 176.519 -0.388 0.000 1.166 235 W CA -0.556 56.531 57.345 -0.429 0.000 1.212 235 W CB 2.017 31.200 29.460 -0.462 0.000 1.399 235 W HN 0.453 nan 8.180 nan 0.000 0.514 236 Y N 1.888 121.669 120.300 -0.866 0.000 2.509 236 Y HA 0.578 5.116 4.550 -0.019 0.000 0.341 236 Y C 0.386 176.138 175.900 -0.246 0.000 1.038 236 Y CA -0.835 56.982 58.100 -0.471 0.000 1.089 236 Y CB 2.170 40.246 38.460 -0.641 0.000 1.241 236 Y HN 0.161 nan 8.280 nan 0.000 0.468 237 T N 1.993 116.686 114.554 0.233 0.000 2.912 237 T HA 0.713 5.052 4.350 -0.019 0.000 0.299 237 T C -1.751 173.057 174.700 0.180 0.000 1.052 237 T CA -0.638 61.643 62.100 0.302 0.000 0.996 237 T CB 0.692 69.747 68.868 0.312 0.000 1.070 237 T HN 0.658 nan 8.240 nan 0.000 0.465 238 V N 2.119 122.099 119.914 0.109 0.000 2.735 238 V HA 0.596 4.705 4.120 -0.019 0.000 0.310 238 V C 0.600 176.645 176.094 -0.081 0.000 1.061 238 V CA -0.780 61.458 62.300 -0.103 0.000 0.913 238 V CB 1.931 33.506 31.823 -0.413 0.000 1.005 238 V HN 0.748 nan 8.190 nan 0.000 0.428 239 D N 1.134 121.500 120.400 -0.056 0.000 2.092 239 D HA -0.091 4.537 4.640 -0.019 0.000 0.193 239 D C 0.955 177.168 176.300 -0.144 0.000 0.994 239 D CA 1.841 55.796 54.000 -0.076 0.000 0.828 239 D CB 0.136 40.922 40.800 -0.022 0.000 0.963 239 D HN 0.685 nan 8.370 nan 0.000 0.450 240 K N 0.889 121.183 120.400 -0.176 0.000 2.367 240 K HA 0.539 4.848 4.320 -0.019 0.000 0.263 240 K C -1.266 175.131 176.600 -0.338 0.000 1.000 240 K CA -0.489 55.676 56.287 -0.204 0.000 0.891 240 K CB 1.611 34.015 32.500 -0.161 0.000 1.117 240 K HN -0.064 nan 8.250 nan 0.000 0.443 241 A N 5.959 128.563 122.820 -0.360 0.000 2.304 241 A HA 0.581 4.889 4.320 -0.019 0.000 0.301 241 A C -2.239 175.110 177.584 -0.391 0.000 1.132 241 A CA -1.411 50.258 52.037 -0.614 0.000 0.819 241 A CB 0.146 18.850 19.000 -0.494 0.000 1.094 241 A HN 0.667 nan 8.150 nan 0.000 0.492 242 P HA 0.044 nan 4.420 nan 0.000 0.274 242 P C 0.197 177.473 177.300 -0.040 0.000 1.256 242 P CA -0.272 62.722 63.100 -0.175 0.000 0.795 242 P CB 0.706 32.331 31.700 -0.125 0.000 1.038 243 D N 0.286 120.680 120.400 -0.010 0.000 2.149 243 D HA -0.121 4.508 4.640 -0.019 0.000 0.198 243 D C 0.318 176.665 176.300 0.079 0.000 0.990 243 D CA 0.947 54.961 54.000 0.024 0.000 0.839 243 D CB 0.085 40.892 40.800 0.011 0.000 0.948 243 D HN 0.436 nan 8.370 nan 0.000 0.460 244 A N 0.719 123.603 122.820 0.107 0.000 2.280 244 A HA 0.359 4.668 4.320 -0.019 0.000 0.320 244 A C -1.110 176.652 177.584 0.295 0.000 1.366 244 A CA -0.574 51.550 52.037 0.146 0.000 0.938 244 A CB 0.157 19.215 19.000 0.097 0.000 1.157 244 A HN 0.372 nan 8.150 nan 0.000 0.536 245 W N 3.371 124.672 121.300 0.001 0.000 3.042 245 W HA 0.285 4.933 4.660 -0.019 0.000 0.337 245 W C -1.429 175.084 176.519 -0.011 0.000 1.086 245 W CA -0.622 56.733 57.345 0.016 0.000 1.236 245 W CB 2.046 31.521 29.460 0.025 0.000 1.381 245 W HN 0.737 nan 8.180 nan 0.000 0.472 246 D N 3.627 123.680 120.400 -0.578 0.000 2.339 246 D HA 0.042 4.671 4.640 -0.019 0.000 0.217 246 D C -0.017 175.626 176.300 -1.096 0.000 1.050 246 D CA 0.801 54.373 54.000 -0.713 0.000 0.856 246 D CB 0.421 40.771 40.800 -0.750 0.000 0.922 246 D HN 0.202 nan 8.370 nan 0.000 0.518 247 Y N 0.078 119.526 120.300 -1.420 0.000 3.042 247 Y HA 0.380 4.919 4.550 -0.019 0.000 0.339 247 Y C 1.213 176.969 175.900 -0.240 0.000 1.299 247 Y CA -0.920 56.491 58.100 -1.148 0.000 1.059 247 Y CB 0.158 37.708 38.460 -1.517 0.000 1.361 247 Y HN -0.416 nan 8.280 nan 0.000 0.755 248 S N -0.147 115.756 115.700 0.337 0.000 2.672 248 S HA 0.373 4.831 4.470 -0.019 0.000 0.276 248 S C -0.991 173.966 174.600 0.594 0.000 1.207 248 S CA -0.831 57.700 58.200 0.552 0.000 1.002 248 S CB 1.306 64.888 63.200 0.638 0.000 0.998 248 S HN 0.438 nan 8.310 nan 0.000 0.542 249 Q N -0.057 119.976 119.800 0.388 0.000 2.423 249 Q HA 0.579 4.907 4.340 -0.019 0.000 0.278 249 Q C -0.331 175.756 176.000 0.145 0.000 1.097 249 Q CA -0.283 55.652 55.803 0.220 0.000 0.809 249 Q CB 1.664 30.490 28.738 0.147 0.000 1.391 249 Q HN 1.027 nan 8.270 nan 0.000 0.428 250 G N 1.088 109.918 108.800 0.051 0.000 2.712 250 G HA2 -0.182 3.767 3.960 -0.019 0.000 0.683 250 G HA3 -0.182 3.767 3.960 -0.019 0.000 0.683 250 G C -0.972 174.021 174.900 0.155 0.000 1.320 250 G CA -0.583 44.505 45.100 -0.020 0.000 0.847 250 G HN 0.414 nan 8.290 nan 0.000 0.553 251 F N -0.392 119.615 119.950 0.096 0.000 2.539 251 F HA 0.373 4.888 4.527 -0.019 0.000 0.340 251 F C 1.730 177.609 175.800 0.132 0.000 1.185 251 F CA -0.628 57.437 58.000 0.108 0.000 1.333 251 F CB 0.213 39.275 39.000 0.103 0.000 1.152 251 F HN 0.363 nan 8.300 nan 0.000 0.602 252 V N 3.088 123.209 119.914 0.344 0.000 2.694 252 V HA 0.040 4.149 4.120 -0.019 0.000 0.306 252 V C 0.095 176.328 176.094 0.231 0.000 1.054 252 V CA 0.015 62.468 62.300 0.256 0.000 1.161 252 V CB 0.264 32.206 31.823 0.198 0.000 0.916 252 V HN 0.926 nan 8.190 nan 0.000 0.490 253 N N 2.251 121.074 118.700 0.204 0.000 2.831 253 N HA 0.322 5.051 4.740 -0.019 0.000 0.276 253 N C 0.324 175.916 175.510 0.138 0.000 1.416 253 N CA -0.902 52.249 53.050 0.168 0.000 0.799 253 N CB 0.982 39.567 38.487 0.163 0.000 1.554 253 N HN 0.391 nan 8.380 nan 0.000 0.541 254 E N -0.521 119.746 120.200 0.113 0.000 2.058 254 E HA -0.229 4.109 4.350 -0.019 0.000 0.194 254 E C 1.025 177.676 176.600 0.084 0.000 0.997 254 E CA 1.275 57.730 56.400 0.093 0.000 0.801 254 E CB 0.006 29.750 29.700 0.074 0.000 0.746 254 E HN 0.654 nan 8.360 nan 0.000 0.450 255 E N 0.873 121.124 120.200 0.084 0.000 2.085 255 E HA -0.219 4.119 4.350 -0.019 0.000 0.194 255 E C 2.005 178.650 176.600 0.075 0.000 0.994 255 E CA 1.332 57.770 56.400 0.063 0.000 0.801 255 E CB -0.078 29.664 29.700 0.070 0.000 0.743 255 E HN 0.311 nan 8.360 nan 0.000 0.453 256 M N -0.120 119.569 119.600 0.148 0.000 2.117 256 M HA -0.137 4.331 4.480 -0.019 0.000 0.262 256 M C 2.508 178.909 176.300 0.169 0.000 1.065 256 M CA 1.219 56.654 55.300 0.225 0.000 1.114 256 M CB -0.265 32.510 32.600 0.292 0.000 1.361 256 M HN 0.087 nan 8.290 nan 0.000 0.408 257 I N -0.489 120.158 120.570 0.128 0.000 2.202 257 I HA -0.267 3.892 4.170 -0.019 0.000 0.242 257 I C 2.675 178.833 176.117 0.068 0.000 1.091 257 I CA 1.253 62.610 61.300 0.094 0.000 1.368 257 I CB -0.370 37.681 38.000 0.085 0.000 1.058 257 I HN 0.253 nan 8.210 nan 0.000 0.410 258 R N 0.526 121.056 120.500 0.049 0.000 2.081 258 R HA -0.152 4.177 4.340 -0.019 0.000 0.235 258 R C 1.328 177.577 176.300 -0.085 0.000 1.131 258 R CA 1.472 57.574 56.100 0.003 0.000 0.960 258 R CB -0.159 30.135 30.300 -0.010 0.000 0.856 258 R HN 0.378 nan 8.270 nan 0.000 0.436 259 D N -1.520 118.786 120.400 -0.156 0.000 2.367 259 D HA 0.010 4.638 4.640 -0.019 0.000 0.207 259 D C 0.887 176.786 176.300 -0.668 0.000 1.034 259 D CA 0.754 54.523 54.000 -0.385 0.000 0.861 259 D CB 0.344 40.872 40.800 -0.454 0.000 0.943 259 D HN 0.311 nan 8.370 nan 0.000 0.515 260 H N -0.581 118.423 119.070 -0.111 0.000 3.078 260 H HA 0.337 4.882 4.556 -0.020 0.000 0.263 260 H C 0.179 175.544 175.328 0.062 0.000 1.177 260 H CA 0.020 56.032 56.048 -0.060 0.000 1.128 260 H CB 1.758 31.446 29.762 -0.123 0.000 1.623 260 H HN 0.008 nan 8.280 nan 0.000 0.592 261 L N 1.973 123.207 121.223 0.019 0.000 2.333 261 L HA 0.411 4.740 4.340 -0.019 0.000 0.263 261 L C -2.284 174.391 176.870 -0.325 0.000 1.014 261 L CA -2.078 52.707 54.840 -0.092 0.000 0.820 261 L CB 2.785 44.823 42.059 -0.035 0.000 1.352 261 L HN -0.112 nan 8.230 nan 0.000 0.421 262 P HA 0.133 nan 4.420 nan 0.000 0.269 262 P C -2.699 174.539 177.300 -0.102 0.000 1.215 262 P CA -1.118 61.670 63.100 -0.520 0.000 0.780 262 P CB -0.122 31.253 31.700 -0.542 0.000 0.898 263 P HA 0.244 nan 4.420 nan 0.000 0.272 263 P C -2.587 174.638 177.300 -0.125 0.000 1.230 263 P CA -1.811 61.235 63.100 -0.090 0.000 0.788 263 P CB -0.982 30.656 31.700 -0.103 0.000 0.949 264 P HA 0.299 nan 4.420 nan 0.000 0.267 264 P C 0.140 177.349 177.300 -0.152 0.000 1.200 264 P CA 0.824 63.679 63.100 -0.409 0.000 0.772 264 P CB 0.079 31.455 31.700 -0.540 0.000 0.855 265 G N 1.050 109.809 108.800 -0.069 0.000 2.340 265 G HA2 0.040 3.989 3.960 -0.019 0.000 0.298 265 G HA3 0.040 3.989 3.960 -0.019 0.000 0.298 265 G C 0.181 175.080 174.900 -0.003 0.000 1.498 265 G CA -0.474 44.605 45.100 -0.035 0.000 0.847 265 G HN 0.412 nan 8.290 nan 0.000 0.594 266 E N -0.565 119.638 120.200 0.003 0.000 2.204 266 E HA -0.100 4.238 4.350 -0.019 0.000 0.195 266 E C 1.298 177.918 176.600 0.033 0.000 0.990 266 E CA 1.494 57.904 56.400 0.017 0.000 0.821 266 E CB 0.102 29.811 29.700 0.016 0.000 0.750 266 E HN 0.579 nan 8.360 nan 0.000 0.477 267 E N -0.118 120.103 120.200 0.036 0.000 2.451 267 E HA 0.093 4.432 4.350 -0.019 0.000 0.194 267 E C -0.783 175.855 176.600 0.064 0.000 1.027 267 E CA -0.078 56.357 56.400 0.059 0.000 0.914 267 E CB 1.105 30.843 29.700 0.063 0.000 1.054 267 E HN -0.054 nan 8.360 nan 0.000 0.461 268 T N 1.099 115.679 114.554 0.044 0.000 2.841 268 T HA 0.484 4.822 4.350 -0.019 0.000 0.283 268 T C -1.301 173.412 174.700 0.022 0.000 1.000 268 T CA -0.596 61.530 62.100 0.042 0.000 0.977 268 T CB 1.514 70.413 68.868 0.052 0.000 0.979 268 T HN -0.041 nan 8.240 nan 0.000 0.446 269 L N 4.437 125.642 121.223 -0.029 0.000 2.408 269 L HA 0.705 5.034 4.340 -0.019 0.000 0.268 269 L C -1.661 175.137 176.870 -0.119 0.000 0.986 269 L CA -0.748 54.021 54.840 -0.118 0.000 0.820 269 L CB 1.334 43.199 42.059 -0.324 0.000 1.303 269 L HN 0.469 nan 8.230 nan 0.000 0.411 270 I N 5.802 126.306 120.570 -0.110 0.000 2.404 270 I HA 0.432 4.590 4.170 -0.019 0.000 0.293 270 I C -0.435 175.631 176.117 -0.085 0.000 0.992 270 I CA -0.463 60.765 61.300 -0.121 0.000 1.149 270 I CB 1.528 39.395 38.000 -0.221 0.000 1.315 270 I HN 0.561 nan 8.210 nan 0.000 0.446 271 L N 6.461 127.667 121.223 -0.029 0.000 2.334 271 L HA 0.654 4.982 4.340 -0.019 0.000 0.273 271 L C -0.376 176.566 176.870 0.120 0.000 1.013 271 L CA -0.545 54.328 54.840 0.055 0.000 0.816 271 L CB 2.043 44.200 42.059 0.163 0.000 1.278 271 L HN 0.459 nan 8.230 nan 0.000 0.431 272 M N 2.690 122.378 119.600 0.146 0.000 2.446 272 M HA 0.476 4.945 4.480 -0.019 0.000 0.294 272 M C -1.471 174.981 176.300 0.253 0.000 1.158 272 M CA -0.365 55.021 55.300 0.143 0.000 0.899 272 M CB 2.776 35.390 32.600 0.024 0.000 1.687 272 M HN 0.586 nan 8.290 nan 0.000 0.455 273 C N 2.278 121.698 119.300 0.201 0.000 2.817 273 C HA 0.933 5.382 4.460 -0.019 0.000 0.385 273 C C -0.454 174.595 174.990 0.098 0.000 1.050 273 C CA 0.116 59.233 59.018 0.165 0.000 1.245 273 C CB 0.481 28.302 27.740 0.136 0.000 1.706 273 C HN 1.098 nan 8.230 nan 0.000 0.488 274 G N 5.224 114.059 108.800 0.058 0.000 2.441 274 G HA2 0.622 4.571 3.960 -0.019 0.000 0.294 274 G HA3 0.622 4.571 3.960 -0.019 0.000 0.294 274 G C -3.452 171.456 174.900 0.013 0.000 1.393 274 G CA -0.631 44.504 45.100 0.058 0.000 0.796 274 G HN 0.479 nan 8.290 nan 0.000 0.494 275 P HA 0.211 nan 4.420 nan 0.000 0.266 275 P C -1.896 175.368 177.300 -0.060 0.000 1.193 275 P CA -0.811 62.280 63.100 -0.016 0.000 0.770 275 P CB 0.627 32.325 31.700 -0.003 0.000 0.836 276 P HA -0.156 nan 4.420 nan 0.000 0.216 276 P C -1.076 176.106 177.300 -0.197 0.000 1.153 276 P CA 2.494 65.517 63.100 -0.127 0.000 0.858 276 P CB -1.528 30.109 31.700 -0.105 0.000 0.789 277 P HA -0.125 nan 4.420 nan 0.000 0.221 277 P C 1.709 178.929 177.300 -0.134 0.000 1.150 277 P CA 1.383 64.430 63.100 -0.088 0.000 0.800 277 P CB -0.371 31.432 31.700 0.173 0.000 0.787 278 M N -0.643 118.873 119.600 -0.139 0.000 2.099 278 M HA -0.125 4.343 4.480 -0.019 0.000 0.262 278 M C 1.833 178.060 176.300 -0.122 0.000 1.067 278 M CA 1.856 57.072 55.300 -0.138 0.000 1.124 278 M CB -0.375 32.181 32.600 -0.072 0.000 1.353 278 M HN -0.251 nan 8.290 nan 0.000 0.410 279 I N 0.585 121.071 120.570 -0.139 0.000 2.099 279 I HA -0.294 3.865 4.170 -0.019 0.000 0.239 279 I C 2.482 178.466 176.117 -0.222 0.000 1.066 279 I CA 1.730 62.942 61.300 -0.147 0.000 1.324 279 I CB -1.755 36.155 38.000 -0.150 0.000 1.037 279 I HN 0.452 nan 8.210 nan 0.000 0.401 280 Q N 0.510 120.066 119.800 -0.407 0.000 2.119 280 Q HA -0.131 4.198 4.340 -0.019 0.000 0.201 280 Q C 1.802 177.470 176.000 -0.554 0.000 0.972 280 Q CA 1.890 57.327 55.803 -0.611 0.000 0.847 280 Q CB -0.109 27.994 28.738 -1.059 0.000 0.903 280 Q HN 0.444 nan 8.270 nan 0.000 0.433 281 F N -1.798 118.113 119.950 -0.064 0.000 2.694 281 F HA 0.453 4.969 4.527 -0.019 0.000 0.292 281 F C 1.689 177.468 175.800 -0.034 0.000 1.121 281 F CA 0.316 58.286 58.000 -0.050 0.000 1.352 281 F CB -0.170 38.788 39.000 -0.071 0.000 1.107 281 F HN 0.156 nan 8.300 nan 0.000 0.597 282 A N -1.762 121.104 122.820 0.076 0.000 2.127 282 A HA 0.157 4.465 4.320 -0.019 0.000 0.204 282 A C 1.762 179.386 177.584 0.067 0.000 1.243 282 A CA 0.694 52.781 52.037 0.083 0.000 0.887 282 A CB -0.896 18.124 19.000 0.034 0.000 0.933 282 A HN 0.326 nan 8.150 nan 0.000 0.479 283 C N -0.748 118.561 119.300 0.015 0.000 3.096 283 C HA 0.227 4.676 4.460 -0.019 0.000 0.284 283 C C 2.440 177.429 174.990 -0.001 0.000 1.379 283 C CA 0.588 59.611 59.018 0.007 0.000 1.686 283 C CB -1.318 26.410 27.740 -0.019 0.000 2.129 283 C HN 0.572 nan 8.230 nan 0.000 0.586 284 L N 2.178 123.380 121.223 -0.035 0.000 1.991 284 L HA -0.163 4.165 4.340 -0.019 0.000 0.221 284 L C -0.140 176.735 176.870 0.008 0.000 1.079 284 L CA 2.238 57.060 54.840 -0.030 0.000 0.778 284 L CB -2.433 39.585 42.059 -0.068 0.000 0.893 284 L HN 0.338 nan 8.230 nan 0.000 0.437 285 P HA -0.128 nan 4.420 nan 0.000 0.218 285 P C 0.865 178.202 177.300 0.062 0.000 1.149 285 P CA 1.433 64.564 63.100 0.053 0.000 0.817 285 P CB -0.134 31.615 31.700 0.082 0.000 0.785 286 N N -0.246 118.496 118.700 0.069 0.000 2.333 286 N HA 0.037 4.765 4.740 -0.019 0.000 0.178 286 N C 2.025 177.590 175.510 0.091 0.000 1.018 286 N CA 0.571 53.669 53.050 0.081 0.000 0.882 286 N CB -0.640 37.903 38.487 0.093 0.000 0.984 286 N HN 0.208 nan 8.380 nan 0.000 0.434 287 L N 1.222 122.492 121.223 0.079 0.000 2.083 287 L HA -0.116 4.212 4.340 -0.019 0.000 0.209 287 L C 2.449 179.406 176.870 0.146 0.000 1.083 287 L CA 1.109 56.024 54.840 0.126 0.000 0.752 287 L CB -0.236 41.847 42.059 0.040 0.000 0.899 287 L HN 0.205 nan 8.230 nan 0.000 0.433 288 E N 0.346 120.595 120.200 0.081 0.000 2.047 288 E HA -0.216 4.123 4.350 -0.019 0.000 0.191 288 E C 2.329 178.958 176.600 0.048 0.000 0.987 288 E CA 1.015 57.449 56.400 0.057 0.000 0.799 288 E CB 0.125 29.847 29.700 0.037 0.000 0.752 288 E HN 0.335 nan 8.360 nan 0.000 0.449 289 R N -0.277 120.255 120.500 0.054 0.000 2.148 289 R HA -0.065 4.263 4.340 -0.019 0.000 0.227 289 R C 2.263 178.584 176.300 0.036 0.000 1.103 289 R CA 0.984 57.109 56.100 0.042 0.000 0.983 289 R CB 0.030 30.359 30.300 0.048 0.000 0.874 289 R HN 0.121 nan 8.270 nan 0.000 0.451 290 V N -0.732 119.221 119.914 0.064 0.000 2.871 290 V HA 0.066 4.174 4.120 -0.019 0.000 0.256 290 V C 1.417 177.481 176.094 -0.049 0.000 1.082 290 V CA 1.547 63.875 62.300 0.046 0.000 1.105 290 V CB 0.307 32.224 31.823 0.156 0.000 0.713 290 V HN 0.696 nan 8.190 nan 0.000 0.473 291 G N -0.845 107.934 108.800 -0.034 0.000 2.159 291 G HA2 -0.186 3.763 3.960 -0.019 0.000 0.170 291 G HA3 -0.186 3.763 3.960 -0.019 0.000 0.170 291 G C -0.133 174.669 174.900 -0.163 0.000 1.007 291 G CA -0.263 44.774 45.100 -0.106 0.000 0.672 291 G HN 0.591 nan 8.290 nan 0.000 0.507 292 H N 2.360 121.420 119.070 -0.016 0.000 2.819 292 H HA 0.418 4.962 4.556 -0.020 0.000 0.303 292 H C -1.755 173.562 175.328 -0.018 0.000 1.058 292 H CA -0.485 55.551 56.048 -0.020 0.000 1.471 292 H CB 1.170 30.919 29.762 -0.021 0.000 1.480 292 H HN 0.191 nan 8.280 nan 0.000 0.517 293 P HA -0.015 nan 4.420 nan 0.000 0.271 293 P C 0.472 177.795 177.300 0.040 0.000 1.216 293 P CA -0.563 62.558 63.100 0.035 0.000 0.776 293 P CB 1.384 33.092 31.700 0.014 0.000 0.881 294 K N 2.272 122.683 120.400 0.020 0.000 2.127 294 K HA -0.176 4.132 4.320 -0.019 0.000 0.208 294 K C 1.734 178.338 176.600 0.006 0.000 1.047 294 K CA 1.665 57.955 56.287 0.004 0.000 0.927 294 K CB -0.316 32.179 32.500 -0.008 0.000 0.716 294 K HN 0.638 nan 8.250 nan 0.000 0.450 295 E N 0.425 120.632 120.200 0.012 0.000 2.338 295 E HA -0.173 4.166 4.350 -0.019 0.000 0.197 295 E C 0.729 177.342 176.600 0.021 0.000 1.007 295 E CA 0.871 57.282 56.400 0.018 0.000 0.849 295 E CB -0.134 29.576 29.700 0.016 0.000 0.774 295 E HN 0.222 nan 8.360 nan 0.000 0.506 296 R N -0.026 120.487 120.500 0.023 0.000 2.609 296 R HA 0.310 4.638 4.340 -0.019 0.000 0.326 296 R C -0.671 175.634 176.300 0.008 0.000 1.090 296 R CA -0.251 55.859 56.100 0.017 0.000 1.072 296 R CB 0.434 30.755 30.300 0.035 0.000 1.330 296 R HN 0.035 nan 8.270 nan 0.000 0.572 297 C N 0.228 119.531 119.300 0.005 0.000 2.626 297 C HA 0.563 5.011 4.460 -0.019 0.000 0.310 297 C C -0.903 174.094 174.990 0.013 0.000 1.191 297 C CA -1.055 57.953 59.018 -0.017 0.000 1.517 297 C CB 1.122 28.842 27.740 -0.033 0.000 2.102 297 C HN 0.414 nan 8.230 nan 0.000 0.479 298 F N 1.418 121.252 119.950 -0.194 0.000 2.569 298 F HA 0.639 5.157 4.527 -0.016 0.000 0.312 298 F C -0.212 175.426 175.800 -0.269 0.000 1.109 298 F CA 0.090 57.941 58.000 -0.247 0.000 0.919 298 F CB 1.805 40.594 39.000 -0.352 0.000 1.211 298 F HN 0.523 nan 8.300 nan 0.000 0.446 299 T N 6.479 120.444 114.554 -0.982 0.000 2.786 299 T HA 0.438 4.776 4.350 -0.019 0.000 0.283 299 T C -0.300 173.940 174.700 -0.767 0.000 0.992 299 T CA -0.220 61.530 62.100 -0.583 0.000 0.954 299 T CB 0.465 69.121 68.868 -0.354 0.000 0.934 299 T HN 0.324 nan 8.240 nan 0.000 0.440 300 F N 0.000 119.841 119.950 -0.181 0.000 2.286 300 F HA 0.000 4.514 4.527 -0.021 0.000 0.279 300 F CA 0.000 58.005 58.000 0.009 0.000 1.383 300 F CB 0.000 39.057 39.000 0.095 0.000 1.145 300 F HN 0.000 nan 8.300 nan 0.000 0.574