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 3l4s_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE GTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 A N 1.804 124.605 122.820 -0.032 0.000 2.561 2 A HA 0.351 3.382 4.320 -2.148 0.000 0.234 2 A C 0.202 177.758 177.584 -0.046 0.000 1.055 2 A CA 0.085 52.098 52.037 -0.041 0.000 0.756 2 A CB 0.008 18.981 19.000 -0.044 0.000 0.986 2 A HN 0.198 nan 8.150 nan 0.000 0.505 3 V N 3.654 123.536 119.914 -0.054 0.000 2.529 3 V HA 0.034 2.865 4.120 -2.148 0.000 0.292 3 V C 0.756 176.806 176.094 -0.073 0.000 1.028 3 V CA 0.411 62.674 62.300 -0.061 0.000 1.074 3 V CB 0.540 32.325 31.823 -0.064 0.000 0.958 3 V HN 0.811 nan 8.190 nan 0.000 0.481 4 K N 4.253 124.606 120.400 -0.077 0.000 2.285 4 K HA 0.497 3.528 4.320 -2.148 0.000 0.286 4 K C -0.823 175.697 176.600 -0.134 0.000 1.072 4 K CA -0.315 55.917 56.287 -0.091 0.000 0.913 4 K CB 1.420 33.875 32.500 -0.075 0.000 1.067 4 K HN 0.461 nan 8.250 nan 0.000 0.479 5 V N 2.395 122.224 119.914 -0.141 0.000 2.513 5 V HA 0.522 3.353 4.120 -2.148 0.000 0.299 5 V C -0.234 175.723 176.094 -0.228 0.000 1.035 5 V CA -0.895 61.298 62.300 -0.178 0.000 0.889 5 V CB 1.639 33.386 31.823 -0.126 0.000 0.988 5 V HN 0.864 nan 8.190 nan 0.000 0.440 6 A N 5.484 128.074 122.820 -0.383 0.000 2.337 6 A HA 0.863 3.894 4.320 -2.148 0.000 0.329 6 A C -0.679 176.747 177.584 -0.263 0.000 1.146 6 A CA -0.577 51.183 52.037 -0.462 0.000 0.800 6 A CB 0.732 19.014 19.000 -1.198 0.000 1.220 6 A HN 0.764 nan 8.150 nan 0.000 0.472 7 I N 2.448 122.986 120.570 -0.052 0.000 2.328 7 I HA 0.183 3.064 4.170 -2.148 0.000 0.287 7 I C -0.319 175.893 176.117 0.158 0.000 1.012 7 I CA -0.554 60.798 61.300 0.086 0.000 1.195 7 I CB 1.385 39.545 38.000 0.266 0.000 1.350 7 I HN 0.642 nan 8.210 nan 0.000 0.464 8 N N 4.978 123.756 118.700 0.129 0.000 2.414 8 N HA 0.499 3.950 4.740 -2.148 0.000 0.256 8 N C -0.039 175.619 175.510 0.246 0.000 1.029 8 N CA 0.390 53.579 53.050 0.231 0.000 0.948 8 N CB 1.116 39.738 38.487 0.225 0.000 1.102 8 N HN 0.829 nan 8.380 nan 0.000 0.496 9 G N 3.136 112.105 108.800 0.281 0.000 3.129 9 G HA2 -0.228 2.443 3.960 -2.148 0.000 0.385 9 G HA3 -0.228 2.443 3.960 -2.148 0.000 0.385 9 G C -0.524 174.581 174.900 0.342 0.000 1.046 9 G CA -0.711 44.562 45.100 0.288 0.000 0.933 9 G HN 0.525 nan 8.290 nan 0.000 0.424 10 F N 3.759 123.788 119.950 0.132 0.000 2.871 10 F HA 0.498 3.735 4.527 -2.150 0.000 0.317 10 F C 1.253 177.101 175.800 0.080 0.000 1.193 10 F CA -0.210 57.851 58.000 0.102 0.000 1.311 10 F CB -0.177 38.871 39.000 0.080 0.000 1.380 10 F HN 0.611 nan 8.300 nan 0.000 0.557 11 G N 0.857 109.704 108.800 0.077 0.000 2.773 11 G HA2 0.143 2.814 3.960 -2.148 0.000 0.186 11 G HA3 0.143 2.814 3.960 -2.148 0.000 0.186 11 G C 1.133 176.002 174.900 -0.052 0.000 1.411 11 G CA -0.355 44.763 45.100 0.029 0.000 1.054 11 G HN 0.092 nan 8.290 nan 0.000 0.579 12 R N -0.675 119.826 120.500 0.002 0.000 2.094 12 R HA -0.079 2.972 4.340 -2.148 0.000 0.239 12 R C 2.445 178.752 176.300 0.010 0.000 1.137 12 R CA 0.992 57.090 56.100 -0.004 0.000 0.943 12 R CB -1.008 29.312 30.300 0.032 0.000 0.850 12 R HN 0.412 nan 8.270 nan 0.000 0.433 13 I N -0.235 120.375 120.570 0.066 0.000 2.233 13 I HA -0.077 2.804 4.170 -2.148 0.000 0.243 13 I C 2.442 178.620 176.117 0.101 0.000 1.093 13 I CA 1.442 62.814 61.300 0.120 0.000 1.380 13 I CB -1.933 36.181 38.000 0.190 0.000 1.067 13 I HN 0.204 nan 8.210 nan 0.000 0.413 14 G N 1.060 109.917 108.800 0.095 0.000 2.446 14 G HA2 -0.254 2.417 3.960 -2.148 0.000 0.217 14 G HA3 -0.254 2.417 3.960 -2.148 0.000 0.217 14 G C 1.922 176.843 174.900 0.035 0.000 1.168 14 G CA 0.517 45.704 45.100 0.145 0.000 0.771 14 G HN 0.305 nan 8.290 nan 0.000 0.551 15 R N -0.274 120.012 120.500 -0.356 0.000 2.073 15 R HA 0.080 3.131 4.340 -2.148 0.000 0.234 15 R C 2.668 178.901 176.300 -0.111 0.000 1.134 15 R CA 1.022 56.761 56.100 -0.602 0.000 0.952 15 R CB -0.511 29.294 30.300 -0.825 0.000 0.850 15 R HN 0.327 nan 8.270 nan 0.000 0.433 16 L N 0.122 121.320 121.223 -0.042 0.000 2.201 16 L HA -0.088 2.963 4.340 -2.148 0.000 0.212 16 L C 2.613 179.536 176.870 0.088 0.000 1.105 16 L CA 0.775 55.641 54.840 0.042 0.000 0.775 16 L CB -0.516 41.568 42.059 0.042 0.000 0.913 16 L HN 0.256 nan 8.230 nan 0.000 0.440 17 A N 0.034 122.916 122.820 0.104 0.000 1.902 17 A HA -0.259 2.772 4.320 -2.148 0.000 0.217 17 A C 2.152 179.813 177.584 0.128 0.000 1.181 17 A CA 1.345 53.442 52.037 0.101 0.000 0.623 17 A CB -0.730 18.339 19.000 0.116 0.000 0.818 17 A HN 0.377 nan 8.150 nan 0.000 0.443 18 F N 0.744 120.741 119.950 0.079 0.000 2.046 18 F HA -0.217 3.022 4.527 -2.146 0.000 0.297 18 F C 2.514 178.369 175.800 0.090 0.000 1.123 18 F CA 2.137 60.210 58.000 0.122 0.000 1.199 18 F CB -0.208 38.942 39.000 0.250 0.000 0.972 18 F HN 0.120 nan 8.300 nan 0.000 0.474 19 R N -0.342 120.372 120.500 0.357 0.000 2.103 19 R HA -0.240 2.811 4.340 -2.148 0.000 0.242 19 R C 2.278 178.666 176.300 0.146 0.000 1.142 19 R CA 1.788 58.088 56.100 0.333 0.000 0.960 19 R CB -0.533 29.954 30.300 0.312 0.000 0.858 19 R HN 0.180 nan 8.270 nan 0.000 0.439 20 R N 1.297 121.838 120.500 0.069 0.000 2.092 20 R HA 0.005 3.056 4.340 -2.148 0.000 0.231 20 R C 1.955 178.226 176.300 -0.049 0.000 1.119 20 R CA 1.227 57.330 56.100 0.004 0.000 0.970 20 R CB -0.375 29.919 30.300 -0.008 0.000 0.864 20 R HN 0.200 nan 8.270 nan 0.000 0.440 21 I N 0.941 121.455 120.570 -0.094 0.000 2.567 21 I HA -0.253 2.628 4.170 -2.148 0.000 0.257 21 I C 1.529 177.548 176.117 -0.165 0.000 1.184 21 I CA 0.798 62.006 61.300 -0.154 0.000 1.451 21 I CB -0.218 37.653 38.000 -0.214 0.000 1.089 21 I HN 0.218 nan 8.210 nan 0.000 0.441 22 Q N 0.673 120.389 119.800 -0.140 0.000 2.291 22 Q HA -0.161 2.890 4.340 -2.148 0.000 0.205 22 Q C 1.265 177.238 176.000 -0.044 0.000 0.970 22 Q CA 1.209 56.969 55.803 -0.071 0.000 0.876 22 Q CB -0.259 28.518 28.738 0.065 0.000 0.935 22 Q HN 0.581 nan 8.270 nan 0.000 0.455 23 E N -0.199 119.974 120.200 -0.046 0.000 2.451 23 E HA 0.156 3.217 4.350 -2.148 0.000 0.194 23 E C -0.749 175.817 176.600 -0.058 0.000 1.027 23 E CA -0.140 56.233 56.400 -0.045 0.000 0.914 23 E CB 0.930 30.606 29.700 -0.041 0.000 1.054 23 E HN -0.105 nan 8.360 nan 0.000 0.461 24 V N 1.587 121.460 119.914 -0.069 0.000 2.483 24 V HA 0.116 2.947 4.120 -2.148 0.000 0.297 24 V C -0.035 176.020 176.094 -0.065 0.000 1.027 24 V CA -0.974 61.283 62.300 -0.072 0.000 0.855 24 V CB 1.882 33.653 31.823 -0.087 0.000 0.995 24 V HN 0.136 nan 8.190 nan 0.000 0.424 25 E N 2.981 123.149 120.200 -0.053 0.000 2.373 25 E HA 0.345 3.406 4.350 -2.148 0.000 0.267 25 E C 1.210 177.781 176.600 -0.048 0.000 1.032 25 E CA 0.958 57.331 56.400 -0.045 0.000 0.889 25 E CB 1.074 30.754 29.700 -0.034 0.000 0.984 25 E HN 1.104 nan 8.360 nan 0.000 0.425 26 G N 3.690 112.462 108.800 -0.047 0.000 2.168 26 G HA2 -0.263 2.408 3.960 -2.148 0.000 0.263 26 G HA3 -0.263 2.408 3.960 -2.148 0.000 0.263 26 G C 0.071 174.936 174.900 -0.057 0.000 0.977 26 G CA 0.535 45.607 45.100 -0.047 0.000 0.659 26 G HN 0.431 nan 8.290 nan 0.000 0.533 27 L N -0.097 121.084 121.223 -0.069 0.000 2.329 27 L HA 0.785 3.836 4.340 -2.148 0.000 0.279 27 L C 0.059 176.871 176.870 -0.097 0.000 1.014 27 L CA -0.754 54.035 54.840 -0.084 0.000 0.814 27 L CB 2.055 44.057 42.059 -0.094 0.000 1.257 27 L HN 0.242 nan 8.230 nan 0.000 0.424 28 E N 1.846 121.986 120.200 -0.099 0.000 2.263 28 E HA 0.359 3.420 4.350 -2.148 0.000 0.268 28 E C -1.518 175.015 176.600 -0.111 0.000 0.884 28 E CA -0.681 55.655 56.400 -0.108 0.000 0.766 28 E CB 2.391 32.046 29.700 -0.074 0.000 1.196 28 E HN 0.298 nan 8.360 nan 0.000 0.416 29 V N 5.942 125.771 119.914 -0.142 0.000 2.370 29 V HA 0.032 2.863 4.120 -2.148 0.000 0.257 29 V C 1.241 177.330 176.094 -0.009 0.000 1.064 29 V CA 0.031 62.293 62.300 -0.064 0.000 0.975 29 V CB 0.508 32.325 31.823 -0.009 0.000 1.067 29 V HN 0.698 nan 8.190 nan 0.000 0.485 30 V N 2.059 121.954 119.914 -0.033 0.000 3.354 30 V HA 0.632 3.463 4.120 -2.148 0.000 0.258 30 V C 0.763 176.859 176.094 0.002 0.000 1.159 30 V CA 0.868 63.157 62.300 -0.019 0.000 1.125 30 V CB -0.052 31.762 31.823 -0.016 0.000 0.774 30 V HN 0.804 nan 8.190 nan 0.000 0.464 31 A N -0.852 121.978 122.820 0.016 0.000 2.572 31 A HA 0.840 3.871 4.320 -2.148 0.000 0.295 31 A C -1.299 176.338 177.584 0.087 0.000 1.072 31 A CA -0.463 51.643 52.037 0.115 0.000 0.691 31 A CB 2.390 21.596 19.000 0.343 0.000 1.291 31 A HN 0.454 nan 8.150 nan 0.000 0.404 32 V N 1.577 121.568 119.914 0.128 0.000 2.733 32 V HA 0.513 3.344 4.120 -2.148 0.000 0.306 32 V C -1.074 175.160 176.094 0.233 0.000 1.084 32 V CA -0.582 61.753 62.300 0.058 0.000 0.905 32 V CB 2.197 33.830 31.823 -0.318 0.000 1.010 32 V HN 0.998 nan 8.190 nan 0.000 0.424 33 N N 3.888 122.773 118.700 0.307 0.000 2.321 33 N HA 0.611 4.062 4.740 -2.148 0.000 0.299 33 N C -1.033 174.619 175.510 0.236 0.000 1.048 33 N CA -0.316 52.925 53.050 0.319 0.000 0.836 33 N CB 1.984 40.692 38.487 0.369 0.000 1.269 33 N HN 0.801 nan 8.380 nan 0.000 0.486 34 D N 1.898 122.411 120.400 0.188 0.000 3.236 34 D HA 0.342 3.693 4.640 -2.148 0.000 0.325 34 D C -0.927 175.443 176.300 0.117 0.000 1.352 34 D CA -0.236 53.866 54.000 0.170 0.000 0.979 34 D CB 0.693 41.614 40.800 0.201 0.000 1.410 34 D HN 0.444 nan 8.370 nan 0.000 0.588 35 L N 1.053 122.331 121.223 0.092 0.000 3.209 35 L HA 0.355 3.405 4.340 -2.148 0.000 0.279 35 L C 0.361 177.260 176.870 0.049 0.000 1.301 35 L CA -0.109 54.763 54.840 0.054 0.000 1.004 35 L CB 1.193 43.266 42.059 0.024 0.000 1.402 35 L HN 0.185 nan 8.230 nan 0.000 0.577 36 T N -1.604 112.985 114.554 0.058 0.000 2.681 36 T HA 0.389 3.450 4.350 -2.148 0.000 0.296 36 T C -1.657 173.065 174.700 0.038 0.000 1.157 36 T CA -0.531 61.596 62.100 0.046 0.000 1.025 36 T CB 1.648 70.550 68.868 0.057 0.000 1.441 36 T HN 0.309 nan 8.240 nan 0.000 0.504 37 D N 0.426 120.842 120.400 0.026 0.000 2.387 37 D HA 0.298 3.649 4.640 -2.148 0.000 0.251 37 D C 0.732 177.045 176.300 0.022 0.000 1.141 37 D CA -0.361 53.649 54.000 0.017 0.000 0.987 37 D CB 0.271 41.075 40.800 0.007 0.000 1.116 37 D HN 0.414 nan 8.370 nan 0.000 0.491 38 D N -0.054 120.359 120.400 0.021 0.000 2.133 38 D HA -0.188 3.163 4.640 -2.148 0.000 0.195 38 D C 1.214 177.515 176.300 0.003 0.000 0.997 38 D CA 1.356 55.381 54.000 0.041 0.000 0.840 38 D CB -0.230 40.603 40.800 0.055 0.000 0.947 38 D HN 0.570 nan 8.370 nan 0.000 0.452 39 D N -0.713 119.690 120.400 0.006 0.000 2.104 39 D HA -0.160 3.190 4.640 -2.148 0.000 0.194 39 D C 1.925 178.235 176.300 0.015 0.000 0.994 39 D CA 0.981 54.984 54.000 0.005 0.000 0.830 39 D CB 0.026 40.825 40.800 -0.003 0.000 0.959 39 D HN 0.000 nan 8.370 nan 0.000 0.452 40 M N -0.167 119.443 119.600 0.015 0.000 2.077 40 M HA -0.048 3.143 4.480 -2.148 0.000 0.261 40 M C 1.662 177.996 176.300 0.056 0.000 1.070 40 M CA 1.401 56.727 55.300 0.043 0.000 1.125 40 M CB -0.397 32.224 32.600 0.035 0.000 1.339 40 M HN 0.069 nan 8.290 nan 0.000 0.409 41 L N -0.179 121.055 121.223 0.018 0.000 1.956 41 L HA -0.259 2.792 4.340 -2.148 0.000 0.216 41 L C 2.584 179.311 176.870 -0.239 0.000 1.073 41 L CA 1.647 56.482 54.840 -0.009 0.000 0.762 41 L CB -1.480 40.535 42.059 -0.073 0.000 0.889 41 L HN 0.469 nan 8.230 nan 0.000 0.433 42 A N -0.602 121.949 122.820 -0.448 0.000 1.927 42 A HA -0.344 2.687 4.320 -2.148 0.000 0.220 42 A C 2.113 179.564 177.584 -0.220 0.000 1.185 42 A CA 2.387 54.113 52.037 -0.519 0.000 0.639 42 A CB -1.041 17.772 19.000 -0.311 0.000 0.820 42 A HN 0.616 nan 8.150 nan 0.000 0.451 43 H N -0.708 118.292 119.070 -0.117 0.000 2.389 43 H HA 0.100 3.367 4.556 -2.148 0.000 0.299 43 H C 1.656 177.013 175.328 0.047 0.000 1.081 43 H CA 1.743 57.809 56.048 0.030 0.000 1.345 43 H CB -0.122 29.677 29.762 0.061 0.000 1.393 43 H HN 0.388 nan 8.280 nan 0.000 0.520 44 L N -0.637 120.580 121.223 -0.009 0.000 2.270 44 L HA -0.028 3.023 4.340 -2.148 0.000 0.210 44 L C 2.110 178.863 176.870 -0.195 0.000 1.104 44 L CA 0.184 54.987 54.840 -0.060 0.000 0.804 44 L CB -0.141 41.914 42.059 -0.007 0.000 0.937 44 L HN 0.285 nan 8.230 nan 0.000 0.450 45 L N 0.577 121.633 121.223 -0.277 0.000 2.012 45 L HA -0.240 2.811 4.340 -2.148 0.000 0.210 45 L C 2.479 179.151 176.870 -0.330 0.000 1.073 45 L CA 1.937 56.539 54.840 -0.396 0.000 0.748 45 L CB -0.530 41.214 42.059 -0.525 0.000 0.891 45 L HN 0.113 nan 8.230 nan 0.000 0.431 46 K N -2.017 118.178 120.400 -0.341 0.000 2.097 46 K HA -0.118 2.913 4.320 -2.148 0.000 0.205 46 K C -0.392 175.859 176.600 -0.580 0.000 1.050 46 K CA 0.944 56.975 56.287 -0.427 0.000 0.938 46 K CB -0.021 32.112 32.500 -0.612 0.000 0.718 46 K HN 0.288 nan 8.250 nan 0.000 0.442 47 Y N 0.056 120.238 120.300 -0.196 0.000 2.393 47 Y HA 0.345 3.606 4.550 -2.148 0.000 0.341 47 Y C -0.793 175.039 175.900 -0.113 0.000 0.988 47 Y CA -1.385 56.618 58.100 -0.162 0.000 1.078 47 Y CB 1.813 40.114 38.460 -0.265 0.000 1.203 47 Y HN -0.083 nan 8.280 nan 0.000 0.453 48 D N 1.227 121.683 120.400 0.093 0.000 2.890 48 D HA 0.166 3.517 4.640 -2.148 0.000 0.233 48 D C 0.220 176.549 176.300 0.049 0.000 1.306 48 D CA -0.156 53.870 54.000 0.043 0.000 0.929 48 D CB 2.208 43.016 40.800 0.013 0.000 1.512 48 D HN 0.616 nan 8.370 nan 0.000 0.568 49 T N 2.837 117.416 114.554 0.042 0.000 2.635 49 T HA -0.129 2.932 4.350 -2.148 0.000 0.267 49 T C 1.772 176.485 174.700 0.021 0.000 1.040 49 T CA 1.266 63.388 62.100 0.037 0.000 1.156 49 T CB 0.122 69.013 68.868 0.038 0.000 0.863 49 T HN 0.470 nan 8.240 nan 0.000 0.430 50 M N 0.131 119.736 119.600 0.007 0.000 2.567 50 M HA 0.207 3.398 4.480 -2.148 0.000 0.261 50 M C 1.743 178.039 176.300 -0.008 0.000 1.180 50 M CA 0.765 56.059 55.300 -0.010 0.000 1.143 50 M CB -0.373 32.207 32.600 -0.032 0.000 1.319 50 M HN 0.132 nan 8.290 nan 0.000 0.490 51 Q N 0.745 120.546 119.800 0.002 0.000 2.360 51 Q HA 0.333 3.384 4.340 -2.148 0.000 0.202 51 Q C 0.744 176.752 176.000 0.013 0.000 0.915 51 Q CA 0.460 56.266 55.803 0.005 0.000 0.943 51 Q CB 0.500 29.245 28.738 0.012 0.000 1.064 51 Q HN 0.581 nan 8.270 nan 0.000 0.511 52 G N 1.692 110.503 108.800 0.018 0.000 2.781 52 G HA2 -0.251 2.420 3.960 -2.148 0.000 0.683 52 G HA3 -0.251 2.420 3.960 -2.148 0.000 0.683 52 G C -0.872 174.044 174.900 0.026 0.000 1.390 52 G CA -0.790 44.323 45.100 0.021 0.000 0.850 52 G HN 0.250 nan 8.290 nan 0.000 0.557 53 R N -0.798 119.711 120.500 0.015 0.000 2.679 53 R HA 0.351 3.402 4.340 -2.148 0.000 0.268 53 R C 0.539 176.830 176.300 -0.016 0.000 1.044 53 R CA -0.138 55.945 56.100 -0.029 0.000 1.105 53 R CB 0.297 30.568 30.300 -0.048 0.000 0.989 53 R HN 0.527 nan 8.270 nan 0.000 0.447 54 F N 2.114 121.961 119.950 -0.171 0.000 2.456 54 F HA 0.009 3.245 4.527 -2.151 0.000 0.358 54 F C 1.492 177.238 175.800 -0.090 0.000 1.095 54 F CA 0.004 57.938 58.000 -0.110 0.000 1.216 54 F CB 0.926 39.855 39.000 -0.119 0.000 1.125 54 F HN 0.676 nan 8.300 nan 0.000 0.549 55 T N 2.295 116.319 114.554 -0.883 0.000 2.701 55 T HA 0.111 3.172 4.350 -2.148 0.000 0.263 55 T C 1.426 175.792 174.700 -0.556 0.000 1.040 55 T CA 0.685 62.436 62.100 -0.582 0.000 1.147 55 T CB -1.116 67.504 68.868 -0.414 0.000 0.865 55 T HN 0.671 nan 8.240 nan 0.000 0.426 56 G N 0.519 108.790 108.800 -0.881 0.000 2.479 56 G HA2 0.352 3.023 3.960 -2.148 0.000 0.275 56 G HA3 0.352 3.023 3.960 -2.148 0.000 0.275 56 G C -0.611 174.317 174.900 0.047 0.000 1.421 56 G CA -0.600 44.342 45.100 -0.264 0.000 1.059 56 G HN 0.550 nan 8.290 nan 0.000 0.535 57 E N -1.419 118.881 120.200 0.167 0.000 2.171 57 E HA 0.481 3.542 4.350 -2.148 0.000 0.271 57 E C -1.203 175.518 176.600 0.202 0.000 0.916 57 E CA -0.518 55.974 56.400 0.152 0.000 0.774 57 E CB 1.913 31.666 29.700 0.088 0.000 1.128 57 E HN 0.110 nan 8.360 nan 0.000 0.403 58 V N 4.272 124.268 119.914 0.137 0.000 2.487 58 V HA 0.348 3.179 4.120 -2.148 0.000 0.298 58 V C -0.725 175.407 176.094 0.064 0.000 1.028 58 V CA -0.737 61.615 62.300 0.088 0.000 0.860 58 V CB 1.465 33.265 31.823 -0.039 0.000 0.991 58 V HN 0.688 nan 8.190 nan 0.000 0.427 59 E N 3.674 123.932 120.200 0.095 0.000 2.292 59 E HA 0.659 3.720 4.350 -2.148 0.000 0.272 59 E C -1.403 175.262 176.600 0.108 0.000 0.881 59 E CA -1.027 55.422 56.400 0.082 0.000 0.754 59 E CB 2.336 32.079 29.700 0.072 0.000 1.201 59 E HN 0.272 nan 8.360 nan 0.000 0.425 60 V N 2.735 122.697 119.914 0.081 0.000 2.521 60 V HA 0.202 3.033 4.120 -2.148 0.000 0.286 60 V C 0.575 176.709 176.094 0.067 0.000 1.034 60 V CA -0.125 62.228 62.300 0.090 0.000 1.045 60 V CB 0.322 32.178 31.823 0.054 0.000 0.974 60 V HN 0.614 nan 8.190 nan 0.000 0.480 61 V N 1.497 121.448 119.914 0.062 0.000 3.145 61 V HA 0.638 3.469 4.120 -2.148 0.000 0.311 61 V C 0.799 176.893 176.094 -0.001 0.000 1.238 61 V CA -0.560 61.755 62.300 0.024 0.000 1.066 61 V CB 1.527 33.359 31.823 0.014 0.000 1.144 61 V HN 0.525 nan 8.190 nan 0.000 0.465 62 D N 1.798 122.189 120.400 -0.016 0.000 2.182 62 D HA -0.064 3.287 4.640 -2.148 0.000 0.193 62 D C 1.971 178.230 176.300 -0.067 0.000 0.999 62 D CA 2.880 56.860 54.000 -0.033 0.000 0.850 62 D CB -0.752 40.031 40.800 -0.028 0.000 0.994 62 D HN 0.940 nan 8.370 nan 0.000 0.450 63 G N -1.901 106.843 108.800 -0.092 0.000 2.708 63 G HA2 0.289 2.960 3.960 -2.148 0.000 0.210 63 G HA3 0.289 2.960 3.960 -2.148 0.000 0.210 63 G C 0.808 175.565 174.900 -0.238 0.000 1.141 63 G CA 1.151 46.152 45.100 -0.165 0.000 0.788 63 G HN 0.626 nan 8.290 nan 0.000 0.531 64 G N -0.519 108.187 108.800 -0.157 0.000 2.060 64 G HA2 0.369 3.040 3.960 -2.148 0.000 0.060 64 G HA3 0.369 3.040 3.960 -2.148 0.000 0.060 64 G C -0.593 174.331 174.900 0.041 0.000 0.724 64 G CA -0.137 44.879 45.100 -0.141 0.000 1.129 64 G HN 0.895 nan 8.290 nan 0.000 0.374 65 F N -0.482 119.399 119.950 -0.116 0.000 2.654 65 F HA 0.880 4.117 4.527 -2.150 0.000 0.308 65 F C -0.748 175.023 175.800 -0.049 0.000 1.108 65 F CA -1.367 56.582 58.000 -0.085 0.000 0.957 65 F CB 1.627 40.561 39.000 -0.111 0.000 1.309 65 F HN 0.419 nan 8.300 nan 0.000 0.446 66 R N 1.899 122.501 120.500 0.171 0.000 2.255 66 R HA 0.738 3.789 4.340 -2.148 0.000 0.326 66 R C -1.779 174.645 176.300 0.207 0.000 0.986 66 R CA -0.816 55.355 56.100 0.119 0.000 0.847 66 R CB 1.924 32.275 30.300 0.085 0.000 1.111 66 R HN 0.708 nan 8.270 nan 0.000 0.452 67 V N 4.816 124.866 119.914 0.226 0.000 2.376 67 V HA 0.166 2.997 4.120 -2.148 0.000 0.287 67 V C -0.018 176.225 176.094 0.250 0.000 1.015 67 V CA -0.897 61.582 62.300 0.298 0.000 0.834 67 V CB 1.268 33.353 31.823 0.437 0.000 1.001 67 V HN 0.987 nan 8.190 nan 0.000 0.428 68 N N 4.243 123.077 118.700 0.222 0.000 2.705 68 N HA -0.246 3.205 4.740 -2.148 0.000 0.255 68 N C 1.230 176.802 175.510 0.102 0.000 1.008 68 N CA 0.608 53.747 53.050 0.148 0.000 0.742 68 N CB -0.729 37.847 38.487 0.149 0.000 0.906 68 N HN 1.362 nan 8.380 nan 0.000 0.541 69 G N -0.850 108.004 108.800 0.091 0.000 2.284 69 G HA2 -0.404 2.267 3.960 -2.148 0.000 0.261 69 G HA3 -0.404 2.267 3.960 -2.148 0.000 0.261 69 G C 0.135 175.067 174.900 0.053 0.000 0.997 69 G CA 0.881 46.018 45.100 0.061 0.000 0.621 69 G HN 0.479 nan 8.290 nan 0.000 0.534 70 K N 1.151 121.592 120.400 0.068 0.000 2.258 70 K HA 0.443 3.473 4.320 -2.148 0.000 0.284 70 K C 0.023 176.642 176.600 0.032 0.000 1.051 70 K CA -0.363 55.953 56.287 0.048 0.000 0.923 70 K CB 1.251 33.786 32.500 0.058 0.000 1.046 70 K HN 0.343 nan 8.250 nan 0.000 0.474 71 E N 2.419 122.612 120.200 -0.010 0.000 2.259 71 E HA 0.114 3.175 4.350 -2.148 0.000 0.281 71 E C -1.122 175.398 176.600 -0.133 0.000 1.037 71 E CA -0.470 55.889 56.400 -0.068 0.000 0.854 71 E CB 0.819 30.484 29.700 -0.058 0.000 1.051 71 E HN 0.170 nan 8.360 nan 0.000 0.409 72 V N 5.886 125.614 119.914 -0.310 0.000 2.398 72 V HA 0.248 3.078 4.120 -2.148 0.000 0.286 72 V C 0.009 175.780 176.094 -0.538 0.000 1.026 72 V CA -0.804 61.220 62.300 -0.459 0.000 0.868 72 V CB 1.424 32.751 31.823 -0.826 0.000 0.982 72 V HN 0.628 nan 8.190 nan 0.000 0.443 73 K N 2.979 123.196 120.400 -0.305 0.000 2.144 73 K HA 0.617 3.648 4.320 -2.148 0.000 0.270 73 K C 0.080 176.441 176.600 -0.399 0.000 1.005 73 K CA -0.213 55.880 56.287 -0.323 0.000 0.932 73 K CB 1.639 34.063 32.500 -0.126 0.000 1.021 73 K HN 0.815 nan 8.250 nan 0.000 0.462 74 S N 1.602 116.916 115.700 -0.643 0.000 2.568 74 S HA 0.759 3.940 4.470 -2.148 0.000 0.293 74 S C -0.871 173.206 174.600 -0.871 0.000 1.089 74 S CA -0.843 57.071 58.200 -0.477 0.000 0.945 74 S CB 0.802 63.871 63.200 -0.217 0.000 1.077 74 S HN 0.429 nan 8.310 nan 0.000 0.485 75 F N 0.031 119.987 119.950 0.010 0.000 2.650 75 F HA 0.735 3.972 4.527 -2.149 0.000 0.320 75 F C 0.754 176.561 175.800 0.011 0.000 1.091 75 F CA -0.931 57.068 58.000 -0.002 0.000 0.962 75 F CB 2.407 41.389 39.000 -0.029 0.000 1.363 75 F HN 0.610 nan 8.300 nan 0.000 0.482 76 S N 0.684 116.498 115.700 0.190 0.000 2.665 76 S HA 0.204 3.384 4.470 -2.148 0.000 0.235 76 S C -1.198 173.447 174.600 0.076 0.000 1.084 76 S CA -0.211 58.052 58.200 0.104 0.000 1.151 76 S CB -0.370 62.866 63.200 0.060 0.000 1.151 76 S HN 0.540 nan 8.310 nan 0.000 0.461 77 E N 2.599 122.842 120.200 0.073 0.000 2.102 77 E HA 0.442 3.503 4.350 -2.148 0.000 0.263 77 E C -1.789 174.817 176.600 0.011 0.000 0.894 77 E CA -2.228 54.178 56.400 0.010 0.000 0.746 77 E CB 1.284 30.949 29.700 -0.058 0.000 1.129 77 E HN 0.147 nan 8.360 nan 0.000 0.416 78 P HA -0.034 nan 4.420 nan 0.000 0.225 78 P C -0.183 177.155 177.300 0.062 0.000 1.156 78 P CA 0.473 63.585 63.100 0.020 0.000 0.787 78 P CB 0.284 31.969 31.700 -0.026 0.000 0.802 79 D N 0.074 120.489 120.400 0.024 0.000 2.411 79 D HA 0.328 3.679 4.640 -2.148 0.000 0.225 79 D C 1.285 177.562 176.300 -0.038 0.000 1.156 79 D CA -0.454 53.568 54.000 0.037 0.000 0.874 79 D CB 0.930 41.726 40.800 -0.007 0.000 1.034 79 D HN -0.100 nan 8.370 nan 0.000 0.502 80 A N 3.187 125.988 122.820 -0.031 0.000 1.948 80 A HA -0.217 2.814 4.320 -2.148 0.000 0.220 80 A C 2.098 179.487 177.584 -0.325 0.000 1.177 80 A CA 2.057 53.907 52.037 -0.312 0.000 0.636 80 A CB -0.796 17.694 19.000 -0.849 0.000 0.815 80 A HN 0.659 nan 8.150 nan 0.000 0.449 81 S N -0.775 114.812 115.700 -0.188 0.000 2.528 81 S HA -0.093 3.088 4.470 -2.148 0.000 0.244 81 S C 1.240 175.728 174.600 -0.187 0.000 0.982 81 S CA 1.528 59.639 58.200 -0.150 0.000 0.953 81 S CB -0.273 62.888 63.200 -0.066 0.000 0.754 81 S HN 0.622 nan 8.310 nan 0.000 0.529 82 K N 0.174 120.434 120.400 -0.234 0.000 2.414 82 K HA 0.398 3.429 4.320 -2.148 0.000 0.204 82 K C -0.398 175.965 176.600 -0.394 0.000 1.026 82 K CA -0.219 55.923 56.287 -0.242 0.000 1.108 82 K CB 0.317 32.719 32.500 -0.163 0.000 0.855 82 K HN 0.360 nan 8.250 nan 0.000 0.517 83 L N 2.292 123.136 121.223 -0.632 0.000 2.399 83 L HA 0.224 3.275 4.340 -2.148 0.000 0.266 83 L C -1.868 174.407 176.870 -0.992 0.000 1.114 83 L CA -1.868 52.322 54.840 -1.082 0.000 0.804 83 L CB 0.609 41.597 42.059 -1.785 0.000 1.146 83 L HN -0.094 nan 8.230 nan 0.000 0.451 84 P HA 0.045 nan 4.420 nan 0.000 0.212 84 P C 0.304 177.567 177.300 -0.061 0.000 1.816 84 P CA -0.046 62.812 63.100 -0.404 0.000 0.944 84 P CB -0.274 31.221 31.700 -0.343 0.000 1.896 85 W N 0.488 121.707 121.300 -0.136 0.000 2.467 85 W HA -0.057 3.317 4.660 -2.144 0.000 0.275 85 W C 2.243 178.731 176.519 -0.051 0.000 1.239 85 W CA -0.058 57.237 57.345 -0.083 0.000 1.266 85 W CB -0.147 29.288 29.460 -0.043 0.000 1.112 85 W HN 0.122 nan 8.180 nan 0.000 0.576 86 K N 1.021 121.525 120.400 0.172 0.000 2.007 86 K HA -0.178 2.853 4.320 -2.148 0.000 0.206 86 K C 1.549 178.192 176.600 0.071 0.000 1.047 86 K CA 1.992 58.337 56.287 0.095 0.000 0.937 86 K CB -0.450 32.082 32.500 0.054 0.000 0.718 86 K HN -0.204 nan 8.250 nan 0.000 0.438 87 D N 0.132 120.564 120.400 0.053 0.000 2.172 87 D HA -0.166 3.185 4.640 -2.148 0.000 0.196 87 D C 1.463 177.806 176.300 0.072 0.000 0.999 87 D CA 1.162 55.190 54.000 0.048 0.000 0.856 87 D CB 0.114 40.931 40.800 0.027 0.000 0.934 87 D HN 0.222 nan 8.370 nan 0.000 0.453 88 L N -0.697 120.593 121.223 0.112 0.000 2.529 88 L HA 0.130 3.181 4.340 -2.148 0.000 0.223 88 L C 0.387 177.299 176.870 0.070 0.000 1.113 88 L CA 0.048 54.958 54.840 0.118 0.000 0.861 88 L CB -0.000 42.177 42.059 0.197 0.000 1.012 88 L HN 0.060 nan 8.230 nan 0.000 0.461 89 N N 1.253 119.990 118.700 0.062 0.000 2.816 89 N HA -0.142 3.309 4.740 -2.148 0.000 0.247 89 N C -0.268 175.231 175.510 -0.017 0.000 1.100 89 N CA 0.257 53.322 53.050 0.024 0.000 0.687 89 N CB -0.596 37.898 38.487 0.012 0.000 1.003 89 N HN 0.087 nan 8.380 nan 0.000 0.554 90 I N 1.160 121.709 120.570 -0.035 0.000 2.517 90 I HA -0.007 2.874 4.170 -2.148 0.000 0.285 90 I C 1.742 177.781 176.117 -0.129 0.000 1.106 90 I CA 0.327 61.531 61.300 -0.160 0.000 1.402 90 I CB 0.497 38.262 38.000 -0.392 0.000 1.399 90 I HN 0.108 nan 8.210 nan 0.000 0.535 91 D N 5.341 125.664 120.400 -0.128 0.000 2.110 91 D HA 0.004 3.355 4.640 -2.148 0.000 0.202 91 D C 0.386 176.613 176.300 -0.121 0.000 0.975 91 D CA 1.472 55.413 54.000 -0.098 0.000 0.839 91 D CB 0.540 41.292 40.800 -0.081 0.000 0.996 91 D HN 0.269 nan 8.370 nan 0.000 0.464 92 V N 1.334 121.147 119.914 -0.168 0.000 2.686 92 V HA 0.273 3.104 4.120 -2.148 0.000 0.306 92 V C -0.143 175.785 176.094 -0.278 0.000 1.065 92 V CA -0.858 61.339 62.300 -0.171 0.000 0.894 92 V CB 2.775 34.529 31.823 -0.115 0.000 1.004 92 V HN -0.225 nan 8.190 nan 0.000 0.424 93 V N 5.245 124.967 119.914 -0.320 0.000 2.407 93 V HA 0.378 3.209 4.120 -2.148 0.000 0.278 93 V C 0.082 176.022 176.094 -0.257 0.000 1.037 93 V CA -0.492 61.546 62.300 -0.438 0.000 0.900 93 V CB 1.679 33.071 31.823 -0.719 0.000 0.983 93 V HN 0.646 nan 8.190 nan 0.000 0.459 94 L N 4.197 125.310 121.223 -0.183 0.000 2.315 94 L HA 0.347 3.398 4.340 -2.148 0.000 0.283 94 L C 0.276 177.122 176.870 -0.040 0.000 1.089 94 L CA -0.183 54.620 54.840 -0.061 0.000 0.833 94 L CB 1.097 43.156 42.059 -0.001 0.000 1.170 94 L HN 0.677 nan 8.230 nan 0.000 0.442 95 E N 3.288 123.496 120.200 0.013 0.000 2.028 95 E HA 0.177 3.238 4.350 -2.148 0.000 0.266 95 E C -0.414 176.286 176.600 0.166 0.000 0.962 95 E CA -0.330 56.117 56.400 0.078 0.000 0.784 95 E CB 0.501 30.270 29.700 0.115 0.000 1.114 95 E HN 0.546 nan 8.360 nan 0.000 0.414 96 C N 2.747 122.161 119.300 0.190 0.000 3.125 96 C HA 0.117 3.288 4.460 -2.148 0.000 0.284 96 C C 1.863 177.002 174.990 0.247 0.000 1.386 96 C CA 0.369 59.513 59.018 0.209 0.000 1.763 96 C CB -1.118 26.741 27.740 0.199 0.000 2.377 96 C HN 0.817 nan 8.230 nan 0.000 0.620 97 T N -1.916 112.827 114.554 0.316 0.000 2.995 97 T HA 0.167 3.228 4.350 -2.148 0.000 0.269 97 T C 1.862 176.838 174.700 0.459 0.000 1.091 97 T CA 1.664 64.011 62.100 0.413 0.000 1.128 97 T CB -0.294 68.888 68.868 0.522 0.000 0.891 97 T HN 0.989 nan 8.240 nan 0.000 0.492 98 G N 0.482 109.469 108.800 0.311 0.000 2.184 98 G HA2 -0.258 2.413 3.960 -2.148 0.000 0.264 98 G HA3 -0.258 2.413 3.960 -2.148 0.000 0.264 98 G C 0.417 175.304 174.900 -0.023 0.000 0.975 98 G CA 0.359 45.532 45.100 0.121 0.000 0.642 98 G HN 0.586 nan 8.290 nan 0.000 0.536 99 F N -1.139 118.919 119.950 0.181 0.000 2.682 99 F HA 0.472 3.710 4.527 -2.149 0.000 0.308 99 F C 0.963 176.686 175.800 -0.128 0.000 1.093 99 F CA -0.273 57.747 58.000 0.032 0.000 1.244 99 F CB 0.691 39.694 39.000 0.005 0.000 1.052 99 F HN 0.186 nan 8.300 nan 0.000 0.573 100 Y N -0.531 119.900 120.300 0.218 0.000 2.629 100 Y HA 0.117 3.378 4.550 -2.149 0.000 0.282 100 Y C 1.266 177.247 175.900 0.135 0.000 0.994 100 Y CA -0.583 57.623 58.100 0.177 0.000 1.126 100 Y CB 0.065 38.658 38.460 0.222 0.000 1.187 100 Y HN -0.069 nan 8.280 nan 0.000 0.600 101 T N -3.332 111.330 114.554 0.180 0.000 3.393 101 T HA 0.141 3.202 4.350 -2.148 0.000 0.248 101 T C -0.245 174.516 174.700 0.102 0.000 0.992 101 T CA -0.110 62.069 62.100 0.132 0.000 0.929 101 T CB -0.347 68.564 68.868 0.072 0.000 1.065 101 T HN 0.261 nan 8.240 nan 0.000 0.597 102 D N -0.188 120.283 120.400 0.117 0.000 2.738 102 D HA 0.321 3.672 4.640 -2.148 0.000 0.237 102 D C 0.952 177.320 176.300 0.113 0.000 1.123 102 D CA -0.950 53.103 54.000 0.090 0.000 0.856 102 D CB 2.037 42.873 40.800 0.060 0.000 1.552 102 D HN -0.032 nan 8.370 nan 0.000 0.480 103 K N 2.147 122.603 120.400 0.093 0.000 2.044 103 K HA -0.195 2.836 4.320 -2.148 0.000 0.210 103 K C 0.785 177.447 176.600 0.103 0.000 1.049 103 K CA 1.736 58.082 56.287 0.098 0.000 0.927 103 K CB 0.046 32.591 32.500 0.076 0.000 0.713 103 K HN 0.508 nan 8.250 nan 0.000 0.443 104 D N 0.143 120.593 120.400 0.085 0.000 2.123 104 D HA -0.131 3.220 4.640 -2.148 0.000 0.200 104 D C 1.922 178.281 176.300 0.098 0.000 0.976 104 D CA 0.732 54.779 54.000 0.078 0.000 0.831 104 D CB 0.117 40.950 40.800 0.054 0.000 0.974 104 D HN 0.114 nan 8.370 nan 0.000 0.469 105 K N 1.263 121.726 120.400 0.106 0.000 2.020 105 K HA -0.132 2.898 4.320 -2.148 0.000 0.212 105 K C 2.048 178.834 176.600 0.309 0.000 1.050 105 K CA 1.109 57.488 56.287 0.153 0.000 0.929 105 K CB -0.628 31.919 32.500 0.079 0.000 0.714 105 K HN 0.032 nan 8.250 nan 0.000 0.443 106 A N 0.988 123.996 122.820 0.312 0.000 2.024 106 A HA -0.226 2.805 4.320 -2.148 0.000 0.220 106 A C 2.049 179.771 177.584 0.230 0.000 1.164 106 A CA 1.945 54.177 52.037 0.324 0.000 0.643 106 A CB -0.484 18.679 19.000 0.271 0.000 0.806 106 A HN 0.450 nan 8.150 nan 0.000 0.451 107 Q N 0.072 119.974 119.800 0.169 0.000 2.443 107 Q HA -0.003 3.048 4.340 -2.148 0.000 0.213 107 Q C 1.720 177.785 176.000 0.109 0.000 0.982 107 Q CA 1.562 57.441 55.803 0.128 0.000 0.894 107 Q CB -0.631 28.165 28.738 0.097 0.000 0.947 107 Q HN 0.579 nan 8.270 nan 0.000 0.480 108 A N -0.237 122.638 122.820 0.091 0.000 1.933 108 A HA -0.210 2.821 4.320 -2.148 0.000 0.218 108 A C 1.718 179.288 177.584 -0.023 0.000 1.175 108 A CA 1.516 53.563 52.037 0.016 0.000 0.628 108 A CB -0.857 18.156 19.000 0.021 0.000 0.814 108 A HN 0.581 nan 8.150 nan 0.000 0.444 109 H N -0.056 119.078 119.070 0.107 0.000 2.387 109 H HA -0.105 3.163 4.556 -2.147 0.000 0.299 109 H C 2.072 177.530 175.328 0.218 0.000 1.099 109 H CA 1.682 57.861 56.048 0.218 0.000 1.315 109 H CB -0.213 29.668 29.762 0.199 0.000 1.380 109 H HN 0.394 nan 8.280 nan 0.000 0.513 110 I N 0.894 121.611 120.570 0.245 0.000 2.315 110 I HA -0.166 2.715 4.170 -2.148 0.000 0.248 110 I C 2.041 178.228 176.117 0.117 0.000 1.117 110 I CA 0.902 62.297 61.300 0.157 0.000 1.404 110 I CB -0.992 37.075 38.000 0.111 0.000 1.071 110 I HN 0.232 nan 8.210 nan 0.000 0.419 111 E N 0.980 121.234 120.200 0.090 0.000 2.204 111 E HA -0.099 2.962 4.350 -2.148 0.000 0.194 111 E C 2.189 178.810 176.600 0.036 0.000 0.989 111 E CA 1.064 57.493 56.400 0.048 0.000 0.824 111 E CB -0.015 29.701 29.700 0.025 0.000 0.756 111 E HN 0.482 nan 8.360 nan 0.000 0.477 112 A N -0.226 122.629 122.820 0.058 0.000 2.169 112 A HA 0.207 3.237 4.320 -2.148 0.000 0.212 112 A C 1.766 179.413 177.584 0.105 0.000 1.153 112 A CA 1.049 53.092 52.037 0.009 0.000 0.756 112 A CB 0.055 18.988 19.000 -0.112 0.000 0.813 112 A HN 0.353 nan 8.150 nan 0.000 0.471 113 G N -2.520 106.379 108.800 0.164 0.000 2.229 113 G HA2 0.202 2.873 3.960 -2.148 0.000 0.189 113 G HA3 0.202 2.873 3.960 -2.148 0.000 0.189 113 G C 0.428 175.429 174.900 0.168 0.000 1.000 113 G CA 0.088 45.281 45.100 0.155 0.000 0.663 113 G HN 1.388 nan 8.290 nan 0.000 0.493 114 A N 0.076 123.026 122.820 0.217 0.000 2.366 114 A HA 0.731 3.762 4.320 -2.148 0.000 0.249 114 A C 1.185 178.794 177.584 0.042 0.000 1.084 114 A CA 1.133 53.207 52.037 0.063 0.000 0.794 114 A CB 0.449 19.418 19.000 -0.052 0.000 1.034 114 A HN 0.310 nan 8.150 nan 0.000 0.491 115 K N -0.150 120.246 120.400 -0.006 0.000 2.242 115 K HA 0.095 3.126 4.320 -2.148 0.000 0.200 115 K C 0.084 176.686 176.600 0.005 0.000 1.050 115 K CA 1.038 57.327 56.287 0.003 0.000 0.981 115 K CB 0.137 32.630 32.500 -0.011 0.000 0.795 115 K HN 0.642 nan 8.250 nan 0.000 0.477 116 K N 0.156 120.545 120.400 -0.018 0.000 2.512 116 K HA 0.474 3.505 4.320 -2.148 0.000 0.263 116 K C -1.533 175.048 176.600 -0.032 0.000 0.966 116 K CA -0.865 55.416 56.287 -0.010 0.000 0.851 116 K CB 3.051 35.541 32.500 -0.016 0.000 1.395 116 K HN -0.306 nan 8.250 nan 0.000 0.440 117 V N 2.208 122.121 119.914 -0.001 0.000 2.569 117 V HA 0.339 3.170 4.120 -2.148 0.000 0.301 117 V C -1.418 174.689 176.094 0.020 0.000 1.044 117 V CA -0.889 61.404 62.300 -0.011 0.000 0.874 117 V CB 1.672 33.530 31.823 0.059 0.000 1.002 117 V HN 0.557 nan 8.190 nan 0.000 0.424 118 L N 6.723 127.948 121.223 0.004 0.000 2.298 118 L HA 0.681 3.731 4.340 -2.148 0.000 0.284 118 L C -0.552 176.359 176.870 0.069 0.000 1.013 118 L CA 0.153 55.019 54.840 0.042 0.000 0.824 118 L CB 1.057 43.132 42.059 0.028 0.000 1.221 118 L HN 0.554 nan 8.230 nan 0.000 0.418 119 I N 3.610 124.246 120.570 0.109 0.000 2.440 119 I HA 0.273 3.154 4.170 -2.148 0.000 0.294 119 I C 0.790 177.019 176.117 0.186 0.000 0.995 119 I CA -0.264 61.123 61.300 0.145 0.000 1.306 119 I CB 1.769 39.861 38.000 0.154 0.000 1.407 119 I HN 0.804 nan 8.210 nan 0.000 0.501 120 S N 4.630 120.458 115.700 0.212 0.000 2.596 120 S HA 0.695 3.876 4.470 -2.148 0.000 0.248 120 S C -0.073 174.666 174.600 0.232 0.000 1.162 120 S CA -0.319 58.071 58.200 0.316 0.000 1.185 120 S CB -0.202 63.178 63.200 0.299 0.000 0.833 120 S HN 0.781 nan 8.310 nan 0.000 0.472 121 A N 0.844 123.779 122.820 0.192 0.000 2.567 121 A HA 0.732 3.763 4.320 -2.148 0.000 0.291 121 A C -3.335 174.309 177.584 0.100 0.000 1.048 121 A CA -1.431 50.653 52.037 0.077 0.000 0.661 121 A CB -0.001 19.024 19.000 0.041 0.000 1.288 121 A HN 0.286 nan 8.150 nan 0.000 0.424 122 P HA 0.399 nan 4.420 nan 0.000 0.267 122 P C -0.428 176.910 177.300 0.063 0.000 1.201 122 P CA 0.621 63.759 63.100 0.063 0.000 0.775 122 P CB 0.720 32.442 31.700 0.036 0.000 0.854 123 A N 1.093 123.953 122.820 0.066 0.000 2.486 123 A HA 0.639 3.670 4.320 -2.148 0.000 0.300 123 A C -0.206 177.412 177.584 0.056 0.000 1.048 123 A CA -0.456 51.623 52.037 0.068 0.000 0.696 123 A CB 0.848 19.903 19.000 0.092 0.000 1.278 123 A HN 0.526 nan 8.150 nan 0.000 0.405 124 T N -0.224 114.359 114.554 0.049 0.000 2.904 124 T HA 0.749 3.810 4.350 -2.148 0.000 0.290 124 T C 0.686 175.414 174.700 0.046 0.000 1.018 124 T CA 0.427 62.551 62.100 0.040 0.000 1.075 124 T CB 1.212 70.098 68.868 0.030 0.000 0.986 124 T HN 2.673 nan 8.240 nan 0.000 0.523 125 G N 1.059 109.882 108.800 0.039 0.000 2.498 125 G HA2 0.015 2.686 3.960 -2.148 0.000 0.651 125 G HA3 0.015 2.686 3.960 -2.148 0.000 0.651 125 G C -0.953 173.970 174.900 0.039 0.000 1.284 125 G CA -0.386 44.738 45.100 0.040 0.000 0.950 125 G HN 0.956 nan 8.290 nan 0.000 0.511 126 D N 0.652 121.075 120.400 0.038 0.000 2.551 126 D HA 0.495 3.846 4.640 -2.148 0.000 0.223 126 D C 0.309 176.633 176.300 0.041 0.000 1.144 126 D CA 0.186 54.207 54.000 0.035 0.000 1.025 126 D CB -0.629 40.189 40.800 0.031 0.000 1.085 126 D HN 0.958 nan 8.370 nan 0.000 0.506 127 L N -0.638 120.611 121.223 0.044 0.000 2.600 127 L HA 0.643 3.694 4.340 -2.148 0.000 0.257 127 L C -0.592 176.307 176.870 0.049 0.000 1.048 127 L CA -1.191 53.679 54.840 0.050 0.000 0.869 127 L CB 0.892 42.987 42.059 0.061 0.000 1.482 127 L HN -0.268 nan 8.230 nan 0.000 0.408 128 K N -0.251 120.181 120.400 0.054 0.000 2.174 128 K HA 0.710 3.741 4.320 -2.148 0.000 0.275 128 K C -0.788 175.850 176.600 0.063 0.000 1.015 128 K CA -0.431 55.888 56.287 0.053 0.000 0.933 128 K CB 1.331 33.864 32.500 0.055 0.000 1.025 128 K HN 0.714 nan 8.250 nan 0.000 0.463 129 T N 3.504 118.092 114.554 0.057 0.000 2.809 129 T HA 0.377 3.438 4.350 -2.148 0.000 0.296 129 T C -0.496 174.243 174.700 0.064 0.000 1.015 129 T CA -0.657 61.483 62.100 0.067 0.000 0.954 129 T CB 0.322 69.225 68.868 0.058 0.000 0.950 129 T HN 0.235 nan 8.240 nan 0.000 0.450 130 I N 4.040 124.661 120.570 0.085 0.000 2.354 130 I HA 0.418 3.299 4.170 -2.148 0.000 0.292 130 I C -0.096 176.079 176.117 0.097 0.000 0.989 130 I CA -1.055 60.298 61.300 0.087 0.000 1.188 130 I CB 1.468 39.540 38.000 0.120 0.000 1.342 130 I HN 0.285 nan 8.210 nan 0.000 0.457 131 V N 7.086 127.045 119.914 0.075 0.000 2.357 131 V HA 0.292 3.123 4.120 -2.148 0.000 0.284 131 V C -0.075 176.087 176.094 0.114 0.000 1.018 131 V CA -0.790 61.563 62.300 0.089 0.000 0.841 131 V CB 1.566 33.416 31.823 0.046 0.000 0.991 131 V HN 0.488 nan 8.190 nan 0.000 0.437 132 F N 5.881 125.841 119.950 0.017 0.000 2.529 132 F HA 0.212 4.756 4.527 0.028 0.000 0.365 132 F C 1.396 177.262 175.800 0.111 0.000 1.102 132 F CA 0.725 58.736 58.000 0.018 0.000 1.271 132 F CB 0.255 39.175 39.000 -0.133 0.000 1.120 132 F HN 0.730 nan 8.300 nan 0.000 0.579 133 N N 2.232 120.863 118.700 -0.115 0.000 2.909 133 N HA -0.211 3.240 4.740 -2.148 0.000 0.242 133 N C 0.561 176.027 175.510 -0.074 0.000 0.975 133 N CA 1.524 54.547 53.050 -0.044 0.000 0.921 133 N CB -1.192 37.357 38.487 0.103 0.000 1.112 133 N HN 0.738 nan 8.380 nan 0.000 0.581 134 T N -0.955 113.542 114.554 -0.095 0.000 3.138 134 T HA 0.105 3.165 4.350 -2.148 0.000 0.245 134 T C 1.055 175.645 174.700 -0.182 0.000 0.982 134 T CA 0.800 62.824 62.100 -0.127 0.000 1.134 134 T CB 0.253 69.065 68.868 -0.093 0.000 1.032 134 T HN 0.428 nan 8.240 nan 0.000 0.442 135 N N 1.173 119.765 118.700 -0.179 0.000 2.301 135 N HA 0.048 3.499 4.740 -2.148 0.000 0.247 135 N C 0.577 175.946 175.510 -0.235 0.000 1.347 135 N CA -0.054 52.873 53.050 -0.204 0.000 0.844 135 N CB -0.826 37.598 38.487 -0.104 0.000 1.332 135 N HN 0.564 nan 8.380 nan 0.000 0.494 136 H N -0.803 118.078 119.070 -0.314 0.000 2.521 136 H HA 0.109 3.275 4.556 -2.318 0.000 0.286 136 H C 1.231 176.372 175.328 -0.311 0.000 1.034 136 H CA 1.047 56.883 56.048 -0.354 0.000 1.278 136 H CB -0.031 29.323 29.762 -0.680 0.000 1.386 136 H HN 0.224 nan 8.280 nan 0.000 0.567 137 Q N 0.233 119.625 119.800 -0.679 0.000 2.541 137 Q HA -0.067 2.984 4.340 -2.148 0.000 0.215 137 Q C 1.217 177.161 176.000 -0.093 0.000 0.977 137 Q CA 0.682 56.288 55.803 -0.327 0.000 0.934 137 Q CB 0.140 28.658 28.738 -0.366 0.000 0.988 137 Q HN 0.692 nan 8.270 nan 0.000 0.521 138 E N -0.286 119.870 120.200 -0.074 0.000 2.435 138 E HA 0.013 3.073 4.350 -2.148 0.000 0.195 138 E C -0.364 176.265 176.600 0.048 0.000 1.029 138 E CA -0.055 56.337 56.400 -0.014 0.000 0.865 138 E CB 0.363 30.050 29.700 -0.022 0.000 0.833 138 E HN 0.275 nan 8.360 nan 0.000 0.510 139 L N 1.756 123.046 121.223 0.112 0.000 2.367 139 L HA 0.051 3.101 4.340 -2.148 0.000 0.275 139 L C 0.475 177.433 176.870 0.146 0.000 1.129 139 L CA -0.193 54.744 54.840 0.162 0.000 0.839 139 L CB 0.622 42.853 42.059 0.286 0.000 1.133 139 L HN 0.101 nan 8.230 nan 0.000 0.453 140 D N 0.046 120.495 120.400 0.081 0.000 2.433 140 D HA 0.142 3.493 4.640 -2.148 0.000 0.211 140 D C 1.196 177.506 176.300 0.016 0.000 1.114 140 D CA 0.325 54.352 54.000 0.046 0.000 0.837 140 D CB 0.754 41.572 40.800 0.031 0.000 0.984 140 D HN 0.669 nan 8.370 nan 0.000 0.505 141 G N 0.485 109.299 108.800 0.022 0.000 2.162 141 G HA2 -0.368 2.303 3.960 -2.148 0.000 0.260 141 G HA3 -0.368 2.303 3.960 -2.148 0.000 0.260 141 G C 1.199 176.101 174.900 0.002 0.000 0.976 141 G CA 0.821 45.918 45.100 -0.004 0.000 0.655 141 G HN 0.738 nan 8.290 nan 0.000 0.533 142 S N -0.617 115.091 115.700 0.013 0.000 2.528 142 S HA 0.301 3.481 4.470 -2.148 0.000 0.219 142 S C 0.744 175.358 174.600 0.022 0.000 0.985 142 S CA 0.887 59.096 58.200 0.014 0.000 0.914 142 S CB 0.356 63.565 63.200 0.015 0.000 0.776 142 S HN 0.519 nan 8.310 nan 0.000 0.526 143 E N 2.054 122.273 120.200 0.031 0.000 2.415 143 E HA 0.241 3.302 4.350 -2.148 0.000 0.262 143 E C 1.225 177.846 176.600 0.036 0.000 1.038 143 E CA 0.764 57.188 56.400 0.039 0.000 0.921 143 E CB 0.678 30.409 29.700 0.052 0.000 0.950 143 E HN 0.500 nan 8.360 nan 0.000 0.438 144 T N -2.287 112.291 114.554 0.041 0.000 2.955 144 T HA 0.230 3.291 4.350 -2.148 0.000 0.251 144 T C 0.305 175.037 174.700 0.053 0.000 1.002 144 T CA -0.253 61.872 62.100 0.042 0.000 0.970 144 T CB 0.371 69.265 68.868 0.043 0.000 1.091 144 T HN 0.135 nan 8.240 nan 0.000 0.495 145 V N 2.028 121.979 119.914 0.062 0.000 2.531 145 V HA 0.760 3.590 4.120 -2.148 0.000 0.301 145 V C -0.842 175.297 176.094 0.074 0.000 1.034 145 V CA -0.826 61.519 62.300 0.074 0.000 0.865 145 V CB 1.900 33.777 31.823 0.090 0.000 0.995 145 V HN 0.264 nan 8.190 nan 0.000 0.424 146 V N 2.592 122.553 119.914 0.078 0.000 3.007 146 V HA 0.666 3.497 4.120 -2.148 0.000 0.311 146 V C -0.236 175.916 176.094 0.096 0.000 1.120 146 V CA -0.546 61.804 62.300 0.084 0.000 0.980 146 V CB 2.463 34.337 31.823 0.085 0.000 1.033 146 V HN 0.866 nan 8.190 nan 0.000 0.429 147 S N 1.423 117.184 115.700 0.102 0.000 2.472 147 S HA 0.611 3.792 4.470 -2.148 0.000 0.303 147 S C 0.821 175.502 174.600 0.135 0.000 1.099 147 S CA 0.192 58.464 58.200 0.120 0.000 1.077 147 S CB 1.529 64.794 63.200 0.109 0.000 1.031 147 S HN 1.154 nan 8.310 nan 0.000 0.487 148 G N 2.390 111.296 108.800 0.177 0.000 3.233 148 G HA2 0.524 3.194 3.960 -2.148 0.000 0.227 148 G HA3 0.524 3.194 3.960 -2.148 0.000 0.227 148 G C 0.784 175.847 174.900 0.272 0.000 1.175 148 G CA 0.386 45.591 45.100 0.176 0.000 0.781 148 G HN 1.624 nan 8.290 nan 0.000 0.542 149 A N -0.405 122.560 122.820 0.242 0.000 6.086 149 A HA 0.091 3.122 4.320 -2.148 0.000 0.252 149 A C 0.823 178.573 177.584 0.276 0.000 2.197 149 A CA 0.810 52.978 52.037 0.219 0.000 0.706 149 A CB -1.624 17.478 19.000 0.170 0.000 1.023 149 A HN 2.003 nan 8.150 nan 0.000 0.358 150 S N -1.284 114.524 115.700 0.181 0.000 2.726 150 S HA 0.689 3.870 4.470 -2.148 0.000 0.308 150 S C 1.407 176.076 174.600 0.114 0.000 1.115 150 S CA 0.469 58.672 58.200 0.005 0.000 0.965 150 S CB 1.256 64.450 63.200 -0.009 0.000 1.145 150 S HN 2.428 nan 8.310 nan 0.000 0.532 151 G N 0.702 109.489 108.800 -0.021 0.000 2.469 151 G HA2 -0.163 2.508 3.960 -2.148 0.000 0.219 151 G HA3 -0.163 2.508 3.960 -2.148 0.000 0.219 151 G C 1.126 176.068 174.900 0.070 0.000 1.150 151 G CA 1.573 46.836 45.100 0.273 0.000 0.763 151 G HN 0.754 nan 8.290 nan 0.000 0.561 152 T N 0.840 115.430 114.554 0.061 0.000 2.821 152 T HA -0.077 2.984 4.350 -2.148 0.000 0.267 152 T C 2.661 177.265 174.700 -0.160 0.000 1.046 152 T CA 1.697 63.713 62.100 -0.140 0.000 1.139 152 T CB -0.470 68.457 68.868 0.098 0.000 0.871 152 T HN 0.314 nan 8.240 nan 0.000 0.454 153 T N 2.578 117.113 114.554 -0.032 0.000 2.746 153 T HA -0.099 2.962 4.350 -2.148 0.000 0.267 153 T C 1.953 176.636 174.700 -0.029 0.000 1.039 153 T CA 0.891 62.983 62.100 -0.015 0.000 1.142 153 T CB -0.351 68.540 68.868 0.039 0.000 0.866 153 T HN 0.390 nan 8.240 nan 0.000 0.444 154 N N 1.222 119.932 118.700 0.018 0.000 2.289 154 N HA -0.092 3.359 4.740 -2.148 0.000 0.184 154 N C 2.203 177.680 175.510 -0.055 0.000 1.016 154 N CA 1.467 54.536 53.050 0.031 0.000 0.872 154 N CB -0.150 38.419 38.487 0.136 0.000 0.973 154 N HN 0.536 nan 8.380 nan 0.000 0.433 155 S N 0.410 115.968 115.700 -0.237 0.000 2.414 155 S HA -0.042 3.139 4.470 -2.148 0.000 0.227 155 S C 1.908 176.419 174.600 -0.148 0.000 1.022 155 S CA 0.306 58.324 58.200 -0.304 0.000 0.958 155 S CB -0.156 62.486 63.200 -0.930 0.000 0.797 155 S HN 0.184 nan 8.310 nan 0.000 0.493 156 L N 1.605 122.739 121.223 -0.148 0.000 2.168 156 L HA 0.492 3.542 4.340 -2.148 0.000 0.203 156 L C 2.614 179.421 176.870 -0.105 0.000 1.078 156 L CA 1.313 56.096 54.840 -0.094 0.000 0.780 156 L CB -1.194 40.820 42.059 -0.075 0.000 0.939 156 L HN 0.283 nan 8.230 nan 0.000 0.451 157 A N 1.271 124.026 122.820 -0.109 0.000 1.873 157 A HA -0.118 2.913 4.320 -2.148 0.000 0.218 157 A C -0.135 177.327 177.584 -0.203 0.000 1.193 157 A CA 2.188 54.154 52.037 -0.117 0.000 0.629 157 A CB -2.248 16.703 19.000 -0.082 0.000 0.826 157 A HN 0.511 nan 8.150 nan 0.000 0.447 158 P HA -0.016 nan 4.420 nan 0.000 0.225 158 P C 1.483 178.377 177.300 -0.678 0.000 1.156 158 P CA 1.025 63.775 63.100 -0.584 0.000 0.787 158 P CB -0.079 31.042 31.700 -0.965 0.000 0.802 159 V N 1.128 120.762 119.914 -0.467 0.000 2.323 159 V HA -0.173 2.658 4.120 -2.148 0.000 0.244 159 V C 2.867 178.919 176.094 -0.070 0.000 1.041 159 V CA 2.199 64.409 62.300 -0.150 0.000 1.025 159 V CB -1.645 30.228 31.823 0.083 0.000 0.656 159 V HN 0.087 nan 8.190 nan 0.000 0.451 160 A N 0.006 122.782 122.820 -0.074 0.000 1.902 160 A HA -0.289 2.742 4.320 -2.148 0.000 0.217 160 A C 2.314 179.873 177.584 -0.042 0.000 1.181 160 A CA 2.353 54.368 52.037 -0.037 0.000 0.623 160 A CB -0.524 18.453 19.000 -0.038 0.000 0.818 160 A HN 0.535 nan 8.150 nan 0.000 0.443 161 K N -0.417 119.930 120.400 -0.089 0.000 2.057 161 K HA -0.103 2.928 4.320 -2.148 0.000 0.207 161 K C 1.785 178.350 176.600 -0.059 0.000 1.049 161 K CA 1.666 57.904 56.287 -0.082 0.000 0.931 161 K CB -0.290 32.139 32.500 -0.118 0.000 0.714 161 K HN 0.208 nan 8.250 nan 0.000 0.440 162 V N 1.629 121.503 119.914 -0.065 0.000 2.295 162 V HA -0.254 2.576 4.120 -2.148 0.000 0.246 162 V C 2.307 178.444 176.094 0.073 0.000 1.049 162 V CA 1.668 63.959 62.300 -0.016 0.000 1.024 162 V CB -0.381 31.445 31.823 0.005 0.000 0.648 162 V HN 0.336 nan 8.190 nan 0.000 0.447 163 L N 0.284 121.580 121.223 0.122 0.000 2.013 163 L HA -0.255 2.796 4.340 -2.148 0.000 0.212 163 L C 2.427 179.420 176.870 0.204 0.000 1.073 163 L CA 2.353 57.339 54.840 0.242 0.000 0.753 163 L CB -0.719 41.417 42.059 0.129 0.000 0.890 163 L HN 0.454 nan 8.230 nan 0.000 0.432 164 N N -0.358 118.389 118.700 0.078 0.000 2.171 164 N HA -0.172 3.279 4.740 -2.148 0.000 0.184 164 N C 1.485 176.998 175.510 0.006 0.000 1.021 164 N CA 1.288 54.365 53.050 0.045 0.000 0.854 164 N CB 0.043 38.536 38.487 0.011 0.000 0.994 164 N HN 0.151 nan 8.380 nan 0.000 0.426 165 D N 0.006 120.387 120.400 -0.032 0.000 2.117 165 D HA -0.098 3.253 4.640 -2.148 0.000 0.198 165 D C 0.809 177.021 176.300 -0.148 0.000 0.982 165 D CA 1.038 54.992 54.000 -0.078 0.000 0.828 165 D CB -0.221 40.528 40.800 -0.085 0.000 0.967 165 D HN 0.375 nan 8.370 nan 0.000 0.464 166 D N -1.494 118.764 120.400 -0.237 0.000 2.327 166 D HA 0.049 3.400 4.640 -2.148 0.000 0.205 166 D C 1.081 176.916 176.300 -0.776 0.000 0.989 166 D CA 0.341 53.990 54.000 -0.586 0.000 0.873 166 D CB 0.154 40.427 40.800 -0.879 0.000 0.955 166 D HN 0.256 nan 8.370 nan 0.000 0.515 167 F N -0.313 119.626 119.950 -0.018 0.000 2.819 167 F HA 0.340 3.577 4.527 -2.151 0.000 0.325 167 F C 0.974 176.768 175.800 -0.011 0.000 1.041 167 F CA 0.038 58.031 58.000 -0.012 0.000 1.184 167 F CB 0.657 39.653 39.000 -0.007 0.000 1.019 167 F HN -0.130 nan 8.300 nan 0.000 0.590 168 G N 2.567 111.446 108.800 0.133 0.000 3.429 168 G HA2 -0.162 2.509 3.960 -2.148 0.000 0.605 168 G HA3 -0.162 2.509 3.960 -2.148 0.000 0.605 168 G C -0.948 174.004 174.900 0.087 0.000 0.973 168 G CA -0.757 44.389 45.100 0.078 0.000 0.774 168 G HN 0.217 nan 8.290 nan 0.000 0.422 169 L N 4.215 125.475 121.223 0.061 0.000 2.369 169 L HA 0.523 3.574 4.340 -2.148 0.000 0.279 169 L C 1.370 178.256 176.870 0.027 0.000 1.108 169 L CA 0.178 55.045 54.840 0.044 0.000 0.852 169 L CB 1.316 43.394 42.059 0.031 0.000 1.169 169 L HN 0.439 nan 8.230 nan 0.000 0.452 170 V N 4.102 124.030 119.914 0.023 0.000 2.273 170 V HA 0.060 2.891 4.120 -2.148 0.000 0.242 170 V C 0.613 176.713 176.094 0.009 0.000 1.035 170 V CA 1.467 63.776 62.300 0.014 0.000 1.013 170 V CB -0.639 31.191 31.823 0.012 0.000 0.652 170 V HN 0.960 nan 8.190 nan 0.000 0.452 171 E N -1.490 118.714 120.200 0.007 0.000 2.409 171 E HA 0.571 3.632 4.350 -2.148 0.000 0.280 171 E C -0.699 175.902 176.600 0.002 0.000 1.079 171 E CA -0.405 55.997 56.400 0.003 0.000 0.840 171 E CB 1.589 31.290 29.700 0.001 0.000 1.309 171 E HN 0.245 nan 8.360 nan 0.000 0.447 172 G N 0.518 109.319 108.800 0.000 0.000 2.677 172 G HA2 0.581 3.252 3.960 -2.148 0.000 0.291 172 G HA3 0.581 3.252 3.960 -2.148 0.000 0.291 172 G C -1.680 173.219 174.900 -0.002 0.000 1.435 172 G CA -0.896 44.203 45.100 -0.001 0.000 0.826 172 G HN 0.364 nan 8.290 nan 0.000 0.491 173 L N 0.803 122.023 121.223 -0.004 0.000 2.381 173 L HA 0.688 3.739 4.340 -2.148 0.000 0.268 173 L C -0.196 176.671 176.870 -0.005 0.000 0.997 173 L CA -0.797 54.041 54.840 -0.004 0.000 0.818 173 L CB 2.488 44.544 42.059 -0.005 0.000 1.310 173 L HN 0.545 nan 8.230 nan 0.000 0.416 174 M N 1.658 121.256 119.600 -0.003 0.000 2.456 174 M HA 0.531 3.722 4.480 -2.148 0.000 0.324 174 M C -1.312 174.990 176.300 0.002 0.000 1.124 174 M CA -0.129 55.171 55.300 -0.001 0.000 0.959 174 M CB 2.148 34.750 32.600 0.003 0.000 1.692 174 M HN 0.510 nan 8.290 nan 0.000 0.444 175 T N 2.293 116.847 114.554 0.001 0.000 2.809 175 T HA 0.269 3.330 4.350 -2.148 0.000 0.284 175 T C -0.626 174.090 174.700 0.028 0.000 0.992 175 T CA -0.337 61.769 62.100 0.011 0.000 0.957 175 T CB 1.390 70.257 68.868 -0.001 0.000 0.942 175 T HN 0.709 nan 8.240 nan 0.000 0.439 176 T N 3.863 118.459 114.554 0.071 0.000 2.729 176 T HA 0.425 3.486 4.350 -2.148 0.000 0.296 176 T C 0.121 174.887 174.700 0.110 0.000 0.928 176 T CA -0.572 61.607 62.100 0.132 0.000 1.045 176 T CB -0.474 68.562 68.868 0.281 0.000 0.902 176 T HN 0.357 nan 8.240 nan 0.000 0.500 177 I N 7.070 127.670 120.570 0.051 0.000 2.347 177 I HA 0.246 3.127 4.170 -2.148 0.000 0.294 177 I C 0.621 176.768 176.117 0.049 0.000 1.090 177 I CA -0.095 61.228 61.300 0.038 0.000 1.314 177 I CB 0.044 38.035 38.000 -0.016 0.000 1.423 177 I HN 0.545 nan 8.210 nan 0.000 0.503 178 H N 6.008 125.066 119.070 -0.019 0.000 2.529 178 H HA 0.633 3.899 4.556 -2.150 0.000 0.348 178 H C -0.385 174.917 175.328 -0.043 0.000 1.079 178 H CA -0.930 55.087 56.048 -0.051 0.000 1.198 178 H CB 1.881 31.643 29.762 0.001 0.000 1.521 178 H HN 0.656 nan 8.280 nan 0.000 0.514 179 A N 4.266 127.060 122.820 -0.042 0.000 2.583 179 A HA 0.036 3.067 4.320 -2.148 0.000 0.231 179 A C -0.367 177.312 177.584 0.158 0.000 1.065 179 A CA 0.173 52.189 52.037 -0.035 0.000 0.760 179 A CB -0.559 18.306 19.000 -0.225 0.000 1.001 179 A HN 0.655 nan 8.150 nan 0.000 0.509 180 Y N 0.550 120.918 120.300 0.113 0.000 2.379 180 Y HA 0.560 3.822 4.550 -2.147 0.000 0.337 180 Y C 0.691 176.646 175.900 0.092 0.000 1.238 180 Y CA -0.364 57.790 58.100 0.089 0.000 1.405 180 Y CB 0.098 38.589 38.460 0.052 0.000 1.310 180 Y HN 0.793 nan 8.280 nan 0.000 0.569 181 T N -1.830 112.895 114.554 0.285 0.000 2.858 181 T HA 0.542 3.603 4.350 -2.148 0.000 0.285 181 T C 0.921 175.744 174.700 0.205 0.000 1.052 181 T CA -0.565 61.648 62.100 0.189 0.000 1.009 181 T CB 1.215 70.156 68.868 0.122 0.000 1.241 181 T HN 0.885 nan 8.240 nan 0.000 0.542 182 G N 0.071 108.961 108.800 0.149 0.000 2.744 182 G HA2 0.013 2.684 3.960 -2.148 0.000 0.211 182 G HA3 0.013 2.684 3.960 -2.148 0.000 0.211 182 G C 0.884 175.857 174.900 0.122 0.000 1.143 182 G CA 0.550 45.733 45.100 0.137 0.000 0.788 182 G HN 0.916 nan 8.290 nan 0.000 0.534 183 D N -0.079 120.394 120.400 0.122 0.000 2.336 183 D HA -0.005 3.346 4.640 -2.148 0.000 0.229 183 D C 0.671 177.106 176.300 0.224 0.000 1.061 183 D CA 0.054 54.143 54.000 0.147 0.000 0.875 183 D CB 0.087 40.966 40.800 0.132 0.000 0.904 183 D HN 0.290 nan 8.370 nan 0.000 0.525 184 Q N 0.251 120.146 119.800 0.159 0.000 2.214 184 Q HA 0.297 3.348 4.340 -2.148 0.000 0.251 184 Q C -0.324 175.733 176.000 0.096 0.000 0.936 184 Q CA -0.823 55.060 55.803 0.133 0.000 0.894 184 Q CB 1.203 29.992 28.738 0.085 0.000 1.252 184 Q HN -0.009 nan 8.270 nan 0.000 0.448 185 N N 0.119 118.868 118.700 0.081 0.000 2.515 185 N HA 0.119 3.570 4.740 -2.148 0.000 0.279 185 N C 0.447 175.941 175.510 -0.027 0.000 1.164 185 N CA 0.019 53.091 53.050 0.036 0.000 0.982 185 N CB 1.140 39.658 38.487 0.051 0.000 1.170 185 N HN 0.514 nan 8.380 nan 0.000 0.474 186 T N 0.043 114.578 114.554 -0.032 0.000 2.812 186 T HA -0.024 3.037 4.350 -2.148 0.000 0.264 186 T C 0.458 175.122 174.700 -0.061 0.000 1.042 186 T CA 1.143 63.203 62.100 -0.065 0.000 1.140 186 T CB 0.105 68.951 68.868 -0.037 0.000 0.870 186 T HN 0.371 nan 8.240 nan 0.000 0.445 187 Q N 1.202 120.983 119.800 -0.032 0.000 2.394 187 Q HA 0.315 3.365 4.340 -2.148 0.000 0.273 187 Q C -1.322 174.672 176.000 -0.010 0.000 1.089 187 Q CA -0.732 55.056 55.803 -0.024 0.000 0.812 187 Q CB 1.447 30.175 28.738 -0.016 0.000 1.353 187 Q HN 0.189 nan 8.270 nan 0.000 0.438 188 D N 1.525 121.920 120.400 -0.009 0.000 2.662 188 D HA 0.246 3.597 4.640 -2.148 0.000 0.233 188 D C -0.524 175.782 176.300 0.009 0.000 1.129 188 D CA 0.899 54.899 54.000 0.001 0.000 0.851 188 D CB 0.290 41.089 40.800 -0.002 0.000 1.152 188 D HN 0.579 nan 8.370 nan 0.000 0.507 189 A N 3.546 126.380 122.820 0.023 0.000 2.601 189 A HA 0.586 3.616 4.320 -2.148 0.000 0.291 189 A C -2.811 174.799 177.584 0.043 0.000 1.075 189 A CA -1.346 50.706 52.037 0.025 0.000 0.671 189 A CB 1.050 20.061 19.000 0.017 0.000 1.277 189 A HN 0.240 nan 8.150 nan 0.000 0.417 190 P HA 0.080 nan 4.420 nan 0.000 0.263 190 P C -0.836 176.503 177.300 0.066 0.000 1.175 190 P CA 0.650 63.778 63.100 0.046 0.000 0.761 190 P CB 0.123 31.836 31.700 0.021 0.000 0.794 191 H N 3.148 122.220 119.070 0.003 0.000 2.457 191 H HA 0.240 3.507 4.556 -2.149 0.000 0.335 191 H C 1.064 176.396 175.328 0.008 0.000 1.115 191 H CA -0.600 55.452 56.048 0.005 0.000 1.219 191 H CB 1.242 31.004 29.762 -0.001 0.000 1.471 191 H HN 0.352 nan 8.280 nan 0.000 0.491 192 R N 2.799 123.079 120.500 -0.366 0.000 2.115 192 R HA -0.041 3.010 4.340 -2.148 0.000 0.230 192 R C 1.083 177.396 176.300 0.023 0.000 1.111 192 R CA 0.949 56.975 56.100 -0.124 0.000 0.976 192 R CB 0.260 30.478 30.300 -0.137 0.000 0.870 192 R HN 0.514 nan 8.270 nan 0.000 0.445 193 K N -0.857 119.648 120.400 0.175 0.000 2.458 193 K HA 0.064 3.095 4.320 -2.148 0.000 0.194 193 K C 0.436 177.127 176.600 0.151 0.000 1.024 193 K CA 0.548 56.940 56.287 0.175 0.000 1.108 193 K CB 0.669 33.284 32.500 0.191 0.000 0.846 193 K HN 0.444 nan 8.250 nan 0.000 0.518 194 G N 2.212 111.116 108.800 0.173 0.000 2.148 194 G HA2 -0.246 2.425 3.960 -2.148 0.000 0.254 194 G HA3 -0.246 2.425 3.960 -2.148 0.000 0.254 194 G C -0.280 174.645 174.900 0.041 0.000 0.981 194 G CA 0.272 45.425 45.100 0.087 0.000 0.670 194 G HN 0.420 nan 8.290 nan 0.000 0.528 195 D N 0.649 121.052 120.400 0.006 0.000 2.352 195 D HA 0.291 3.642 4.640 -2.148 0.000 0.245 195 D C 1.607 177.831 176.300 -0.127 0.000 1.224 195 D CA -0.294 53.621 54.000 -0.142 0.000 0.879 195 D CB 0.350 40.947 40.800 -0.339 0.000 1.057 195 D HN 0.394 nan 8.370 nan 0.000 0.491 196 K N 2.611 122.974 120.400 -0.063 0.000 2.362 196 K HA -0.067 2.963 4.320 -2.148 0.000 0.200 196 K C 1.579 178.147 176.600 -0.052 0.000 1.046 196 K CA 0.676 56.941 56.287 -0.036 0.000 0.952 196 K CB 0.576 33.064 32.500 -0.021 0.000 0.753 196 K HN 0.332 nan 8.250 nan 0.000 0.466 197 R N 0.183 120.630 120.500 -0.087 0.000 2.123 197 R HA 0.119 3.170 4.340 -2.148 0.000 0.209 197 R C 2.088 178.325 176.300 -0.105 0.000 1.078 197 R CA 0.272 56.325 56.100 -0.078 0.000 1.028 197 R CB 0.074 30.333 30.300 -0.069 0.000 0.939 197 R HN 0.017 nan 8.270 nan 0.000 0.463 198 R N 0.580 120.956 120.500 -0.207 0.000 2.237 198 R HA 0.022 3.073 4.340 -2.148 0.000 0.219 198 R C 1.866 178.101 176.300 -0.108 0.000 1.080 198 R CA 0.902 56.849 56.100 -0.255 0.000 0.995 198 R CB -0.043 29.938 30.300 -0.532 0.000 0.875 198 R HN 0.161 nan 8.270 nan 0.000 0.462 199 A N 0.946 123.728 122.820 -0.063 0.000 2.119 199 A HA -0.026 3.005 4.320 -2.148 0.000 0.217 199 A C 0.690 178.294 177.584 0.033 0.000 1.153 199 A CA 0.633 52.711 52.037 0.068 0.000 0.692 199 A CB 0.039 19.076 19.000 0.062 0.000 0.799 199 A HN 0.010 nan 8.150 nan 0.000 0.458 200 R N -0.582 119.917 120.500 -0.002 0.000 2.532 200 R HA 0.526 3.577 4.340 -2.148 0.000 0.272 200 R C 0.200 176.484 176.300 -0.025 0.000 1.032 200 R CA 0.020 56.113 56.100 -0.012 0.000 1.089 200 R CB 0.207 30.495 30.300 -0.019 0.000 1.098 200 R HN 0.185 nan 8.270 nan 0.000 0.526 201 A N 1.603 124.402 122.820 -0.035 0.000 2.550 201 A HA 0.162 3.193 4.320 -2.148 0.000 0.263 201 A C 1.460 178.983 177.584 -0.103 0.000 1.065 201 A CA 0.767 52.766 52.037 -0.065 0.000 0.786 201 A CB -0.259 18.707 19.000 -0.057 0.000 0.985 201 A HN 0.844 nan 8.150 nan 0.000 0.518 202 A N 3.362 126.081 122.820 -0.168 0.000 1.892 202 A HA 0.068 3.099 4.320 -2.148 0.000 0.218 202 A C 2.067 179.448 177.584 -0.338 0.000 1.188 202 A CA 2.116 53.992 52.037 -0.269 0.000 0.631 202 A CB -0.511 18.218 19.000 -0.451 0.000 0.822 202 A HN 1.840 nan 8.150 nan 0.000 0.447 203 A N -1.586 120.996 122.820 -0.395 0.000 2.370 203 A HA 0.341 3.372 4.320 -2.148 0.000 0.238 203 A C 1.025 178.564 177.584 -0.075 0.000 1.289 203 A CA 0.311 52.192 52.037 -0.260 0.000 0.885 203 A CB 0.039 18.875 19.000 -0.273 0.000 0.961 203 A HN 0.311 nan 8.150 nan 0.000 0.499 204 E N -0.301 119.860 120.200 -0.065 0.000 2.676 204 E HA 0.164 3.225 4.350 -2.148 0.000 0.222 204 E C -1.062 175.531 176.600 -0.011 0.000 0.968 204 E CA 0.051 56.435 56.400 -0.028 0.000 1.090 204 E CB 0.250 29.930 29.700 -0.034 0.000 1.066 204 E HN 0.682 nan 8.360 nan 0.000 0.496 205 N N -0.150 118.547 118.700 -0.004 0.000 2.308 205 N HA 0.368 3.819 4.740 -2.148 0.000 0.283 205 N C -0.942 174.583 175.510 0.024 0.000 1.105 205 N CA -0.536 52.517 53.050 0.005 0.000 0.840 205 N CB 2.202 40.685 38.487 -0.006 0.000 1.633 205 N HN -0.148 nan 8.380 nan 0.000 0.476 206 I N 2.155 122.739 120.570 0.023 0.000 2.436 206 I HA 0.212 3.093 4.170 -2.148 0.000 0.289 206 I C -0.351 175.775 176.117 0.015 0.000 1.083 206 I CA 0.273 61.589 61.300 0.026 0.000 1.372 206 I CB 0.064 38.076 38.000 0.021 0.000 1.408 206 I HN 0.332 nan 8.210 nan 0.000 0.516 207 I N 9.040 129.620 120.570 0.018 0.000 2.420 207 I HA 0.311 3.192 4.170 -2.148 0.000 0.282 207 I C -2.374 173.740 176.117 -0.005 0.000 1.019 207 I CA -2.081 59.220 61.300 0.002 0.000 1.130 207 I CB 1.490 39.489 38.000 -0.002 0.000 1.262 207 I HN 0.214 nan 8.210 nan 0.000 0.454 208 P HA 0.168 nan 4.420 nan 0.000 0.268 208 P C -0.869 176.413 177.300 -0.030 0.000 1.204 208 P CA 0.122 63.213 63.100 -0.015 0.000 0.768 208 P CB 0.583 32.275 31.700 -0.015 0.000 0.842 209 N N -0.233 118.448 118.700 -0.032 0.000 2.825 209 N HA 0.483 3.934 4.740 -2.148 0.000 0.253 209 N C -1.265 174.219 175.510 -0.043 0.000 1.426 209 N CA -0.556 52.464 53.050 -0.050 0.000 0.851 209 N CB 1.284 39.728 38.487 -0.071 0.000 1.470 209 N HN 0.320 nan 8.380 nan 0.000 0.517 210 S N -0.844 114.826 115.700 -0.050 0.000 2.687 210 S HA 0.807 3.988 4.470 -2.148 0.000 0.283 210 S C -0.474 174.100 174.600 -0.042 0.000 1.170 210 S CA -0.360 57.817 58.200 -0.038 0.000 1.008 210 S CB 1.642 64.820 63.200 -0.036 0.000 1.026 210 S HN 0.569 nan 8.310 nan 0.000 0.541 211 T N -0.618 113.920 114.554 -0.026 0.000 3.047 211 T HA 0.526 3.587 4.350 -2.148 0.000 0.340 211 T C 0.475 175.170 174.700 -0.009 0.000 1.421 211 T CA -0.109 61.979 62.100 -0.021 0.000 1.090 211 T CB 0.830 69.693 68.868 -0.009 0.000 1.292 211 T HN 1.034 nan 8.240 nan 0.000 0.480 212 G N 1.443 110.239 108.800 -0.007 0.000 3.141 212 G HA2 0.418 3.088 3.960 -2.148 0.000 0.218 212 G HA3 0.418 3.088 3.960 -2.148 0.000 0.218 212 G C 1.487 176.389 174.900 0.003 0.000 1.170 212 G CA 0.642 45.741 45.100 -0.002 0.000 0.769 212 G HN 1.052 nan 8.290 nan 0.000 0.546 213 A N 1.135 123.958 122.820 0.006 0.000 1.883 213 A HA 0.155 3.186 4.320 -2.148 0.000 0.217 213 A C 2.707 180.291 177.584 -0.000 0.000 1.186 213 A CA 2.348 54.389 52.037 0.006 0.000 0.624 213 A CB -0.552 18.453 19.000 0.008 0.000 0.822 213 A HN 0.653 nan 8.150 nan 0.000 0.444 214 A N -0.950 121.870 122.820 -0.000 0.000 1.878 214 A HA 0.004 3.035 4.320 -2.148 0.000 0.213 214 A C 2.085 179.668 177.584 -0.002 0.000 1.192 214 A CA 1.438 53.473 52.037 -0.003 0.000 0.619 214 A CB -0.418 18.581 19.000 -0.002 0.000 0.837 214 A HN 0.453 nan 8.150 nan 0.000 0.446 215 K N -0.337 120.062 120.400 -0.001 0.000 2.059 215 K HA -0.200 2.830 4.320 -2.148 0.000 0.212 215 K C 1.744 178.344 176.600 0.001 0.000 1.050 215 K CA 1.603 57.890 56.287 -0.001 0.000 0.927 215 K CB -0.275 32.224 32.500 -0.001 0.000 0.714 215 K HN 0.437 nan 8.250 nan 0.000 0.447 216 A N 0.427 123.248 122.820 0.003 0.000 2.307 216 A HA 0.049 3.080 4.320 -2.148 0.000 0.218 216 A C 1.553 179.140 177.584 0.005 0.000 1.228 216 A CA -0.068 51.972 52.037 0.006 0.000 0.857 216 A CB -0.152 18.854 19.000 0.011 0.000 0.897 216 A HN 0.257 nan 8.150 nan 0.000 0.495 217 I N 0.523 121.093 120.570 -0.000 0.000 2.335 217 I HA -0.152 2.729 4.170 -2.148 0.000 0.251 217 I C 2.209 178.322 176.117 -0.007 0.000 1.129 217 I CA 1.403 62.700 61.300 -0.005 0.000 1.402 217 I CB -0.507 37.486 38.000 -0.012 0.000 1.069 217 I HN 0.272 nan 8.210 nan 0.000 0.424 218 G N 0.100 108.897 108.800 -0.005 0.000 2.532 218 G HA2 -0.312 2.359 3.960 -2.148 0.000 0.222 218 G HA3 -0.312 2.359 3.960 -2.148 0.000 0.222 218 G C 1.740 176.639 174.900 -0.003 0.000 1.102 218 G CA 0.929 46.025 45.100 -0.005 0.000 0.742 218 G HN 0.437 nan 8.290 nan 0.000 0.577 219 K N -0.564 119.837 120.400 0.003 0.000 2.296 219 K HA 0.139 3.170 4.320 -2.148 0.000 0.200 219 K C 2.112 178.714 176.600 0.004 0.000 1.048 219 K CA 0.504 56.796 56.287 0.008 0.000 0.966 219 K CB 0.280 32.791 32.500 0.018 0.000 0.754 219 K HN 0.293 nan 8.250 nan 0.000 0.466 220 V N 0.517 120.429 119.914 -0.003 0.000 3.212 220 V HA 0.130 2.961 4.120 -2.148 0.000 0.244 220 V C 0.697 176.773 176.094 -0.030 0.000 1.151 220 V CA 0.552 62.845 62.300 -0.013 0.000 1.119 220 V CB 0.340 32.157 31.823 -0.009 0.000 0.838 220 V HN 0.131 nan 8.190 nan 0.000 0.470 221 I N 0.998 121.551 120.570 -0.028 0.000 2.641 221 I HA 0.260 3.141 4.170 -2.148 0.000 0.275 221 I C -2.153 173.948 176.117 -0.026 0.000 1.129 221 I CA -1.390 59.889 61.300 -0.036 0.000 1.094 221 I CB 2.116 40.092 38.000 -0.041 0.000 1.232 221 I HN 0.066 nan 8.210 nan 0.000 0.503 222 P HA -0.195 nan 4.420 nan 0.000 0.218 222 P C 1.385 178.675 177.300 -0.016 0.000 1.148 222 P CA 1.202 64.292 63.100 -0.016 0.000 0.822 222 P CB 0.117 31.807 31.700 -0.016 0.000 0.784 223 E N 0.866 121.054 120.200 -0.020 0.000 2.401 223 E HA -0.148 2.913 4.350 -2.148 0.000 0.199 223 E C 1.476 178.068 176.600 -0.013 0.000 1.023 223 E CA 1.000 57.390 56.400 -0.017 0.000 0.859 223 E CB -0.943 28.745 29.700 -0.021 0.000 0.780 223 E HN 0.438 nan 8.360 nan 0.000 0.523 224 I N -1.410 119.152 120.570 -0.014 0.000 3.974 224 I HA 0.292 3.173 4.170 -2.148 0.000 0.334 224 I C -0.013 176.100 176.117 -0.007 0.000 1.437 224 I CA -0.825 60.470 61.300 -0.009 0.000 1.113 224 I CB 0.111 38.105 38.000 -0.009 0.000 1.063 224 I HN -0.336 nan 8.210 nan 0.000 0.400 225 D N 2.656 123.052 120.400 -0.008 0.000 2.648 225 D HA 0.159 3.509 4.640 -2.148 0.000 0.229 225 D C 1.586 177.884 176.300 -0.003 0.000 1.119 225 D CA 2.207 56.204 54.000 -0.005 0.000 0.850 225 D CB 0.660 41.457 40.800 -0.004 0.000 1.169 225 D HN 0.607 nan 8.370 nan 0.000 0.489 226 G N 3.487 112.285 108.800 -0.002 0.000 2.184 226 G HA2 -0.371 2.300 3.960 -2.148 0.000 0.264 226 G HA3 -0.371 2.300 3.960 -2.148 0.000 0.264 226 G C 1.055 175.954 174.900 -0.002 0.000 0.975 226 G CA 0.749 45.848 45.100 -0.002 0.000 0.642 226 G HN 0.596 nan 8.290 nan 0.000 0.536 227 K N -0.649 119.750 120.400 -0.002 0.000 2.367 227 K HA 0.472 3.503 4.320 -2.148 0.000 0.194 227 K C 0.749 177.349 176.600 -0.001 0.000 1.027 227 K CA 0.189 56.476 56.287 -0.001 0.000 1.075 227 K CB 0.423 32.923 32.500 0.001 0.000 0.845 227 K HN 0.401 nan 8.250 nan 0.000 0.529 228 L N 0.187 121.409 121.223 -0.002 0.000 2.354 228 L HA 0.470 3.521 4.340 -2.148 0.000 0.264 228 L C -0.852 176.017 176.870 -0.002 0.000 1.008 228 L CA -0.983 53.855 54.840 -0.002 0.000 0.819 228 L CB 1.813 43.870 42.059 -0.004 0.000 1.339 228 L HN -0.123 nan 8.230 nan 0.000 0.420 229 D N -0.515 119.883 120.400 -0.002 0.000 2.677 229 D HA 0.827 4.177 4.640 -2.148 0.000 0.298 229 D C -0.740 175.559 176.300 -0.002 0.000 1.250 229 D CA 0.350 54.349 54.000 -0.002 0.000 0.888 229 D CB 2.677 43.475 40.800 -0.003 0.000 1.397 229 D HN 0.771 nan 8.370 nan 0.000 0.461 230 G N -1.598 107.201 108.800 -0.001 0.000 2.343 230 G HA2 0.552 3.222 3.960 -2.148 0.000 0.289 230 G HA3 0.552 3.222 3.960 -2.148 0.000 0.289 230 G C -0.692 174.208 174.900 0.001 0.000 1.295 230 G CA 0.130 45.230 45.100 0.000 0.000 0.869 230 G HN 0.813 nan 8.290 nan 0.000 0.522 231 G N -1.507 107.295 108.800 0.004 0.000 2.976 231 G HA2 1.009 3.680 3.960 -2.148 0.000 0.276 231 G HA3 1.009 3.680 3.960 -2.148 0.000 0.276 231 G C -0.644 174.264 174.900 0.014 0.000 1.207 231 G CA 0.602 45.704 45.100 0.002 0.000 0.803 231 G HN 2.078 nan 8.290 nan 0.000 0.572 232 A N -1.039 121.784 122.820 0.006 0.000 2.430 232 A HA 0.819 3.850 4.320 -2.148 0.000 0.300 232 A C -1.215 176.379 177.584 0.016 0.000 1.124 232 A CA -0.536 51.514 52.037 0.021 0.000 0.766 232 A CB 1.952 20.946 19.000 -0.010 0.000 1.328 232 A HN 0.342 nan 8.150 nan 0.000 0.424 233 Q N 1.632 121.454 119.800 0.037 0.000 2.347 233 Q HA 0.305 3.356 4.340 -2.148 0.000 0.265 233 Q C -1.006 175.030 176.000 0.062 0.000 1.024 233 Q CA -0.570 55.254 55.803 0.034 0.000 0.731 233 Q CB 1.727 30.482 28.738 0.028 0.000 1.245 233 Q HN 0.625 nan 8.270 nan 0.000 0.472 234 R N 1.395 121.926 120.500 0.051 0.000 2.347 234 R HA 0.357 3.408 4.340 -2.148 0.000 0.304 234 R C 0.412 176.776 176.300 0.107 0.000 1.072 234 R CA -0.114 56.041 56.100 0.093 0.000 0.980 234 R CB 0.394 30.736 30.300 0.070 0.000 0.986 234 R HN 0.461 nan 8.270 nan 0.000 0.448 235 V N 0.620 120.617 119.914 0.137 0.000 3.126 235 V HA 0.585 3.416 4.120 -2.148 0.000 0.314 235 V C -2.446 173.779 176.094 0.218 0.000 1.138 235 V CA -2.683 59.696 62.300 0.132 0.000 1.034 235 V CB 2.428 34.304 31.823 0.088 0.000 1.075 235 V HN 0.432 nan 8.190 nan 0.000 0.442 236 P HA 0.254 nan 4.420 nan 0.000 0.225 236 P C -0.288 177.148 177.300 0.226 0.000 1.768 236 P CA 0.178 63.469 63.100 0.319 0.000 0.943 236 P CB -0.287 31.519 31.700 0.175 0.000 1.936 237 V N -2.916 117.052 119.914 0.090 0.000 2.769 237 V HA 0.803 3.634 4.120 -2.148 0.000 0.312 237 V C 1.052 176.892 176.094 -0.422 0.000 1.058 237 V CA -0.670 61.589 62.300 -0.070 0.000 0.952 237 V CB 1.619 33.406 31.823 -0.061 0.000 1.019 237 V HN 0.025 nan 8.190 nan 0.000 0.445 238 A N 1.952 124.529 122.820 -0.404 0.000 2.081 238 A HA 0.456 3.487 4.320 -2.148 0.000 0.214 238 A C 1.144 178.478 177.584 -0.417 0.000 1.158 238 A CA 1.232 52.884 52.037 -0.642 0.000 0.724 238 A CB -0.089 18.752 19.000 -0.266 0.000 0.826 238 A HN 1.152 nan 8.150 nan 0.000 0.463 239 T N -2.361 112.036 114.554 -0.261 0.000 2.830 239 T HA 0.540 3.601 4.350 -2.148 0.000 0.322 239 T C -0.810 173.785 174.700 -0.175 0.000 1.501 239 T CA 0.612 62.591 62.100 -0.202 0.000 1.036 239 T CB 1.322 70.110 68.868 -0.134 0.000 1.379 239 T HN 1.888 nan 8.240 nan 0.000 0.493 240 G N 1.745 110.420 108.800 -0.209 0.000 3.069 240 G HA2 0.335 3.006 3.960 -2.148 0.000 0.686 240 G HA3 0.335 3.006 3.960 -2.148 0.000 0.686 240 G C -0.769 173.971 174.900 -0.267 0.000 1.161 240 G CA -0.139 44.851 45.100 -0.183 0.000 0.804 240 G HN 0.965 nan 8.290 nan 0.000 0.608 241 S N -0.169 115.309 115.700 -0.370 0.000 2.638 241 S HA 0.852 4.033 4.470 -2.148 0.000 0.274 241 S C -1.249 173.163 174.600 -0.313 0.000 1.157 241 S CA -0.756 57.102 58.200 -0.569 0.000 0.826 241 S CB 2.102 64.456 63.200 -1.409 0.000 1.139 241 S HN 1.779 nan 8.310 nan 0.000 0.474 242 L N 1.591 122.700 121.223 -0.190 0.000 2.476 242 L HA 0.611 3.662 4.340 -2.148 0.000 0.269 242 L C -1.088 175.767 176.870 -0.024 0.000 0.965 242 L CA 0.221 54.922 54.840 -0.231 0.000 0.845 242 L CB 1.874 43.540 42.059 -0.654 0.000 1.259 242 L HN 0.680 nan 8.230 nan 0.000 0.403 243 T N 4.009 118.595 114.554 0.053 0.000 2.749 243 T HA 0.434 3.495 4.350 -2.148 0.000 0.287 243 T C -0.556 174.100 174.700 -0.073 0.000 0.970 243 T CA -0.337 61.788 62.100 0.042 0.000 0.980 243 T CB 0.727 69.622 68.868 0.045 0.000 0.924 243 T HN 0.531 nan 8.240 nan 0.000 0.456 244 E N 2.362 122.523 120.200 -0.065 0.000 2.156 244 E HA 0.451 3.512 4.350 -2.148 0.000 0.279 244 E C -1.096 175.482 176.600 -0.036 0.000 0.965 244 E CA -0.844 55.509 56.400 -0.078 0.000 0.789 244 E CB 1.665 31.315 29.700 -0.084 0.000 1.098 244 E HN 0.208 nan 8.360 nan 0.000 0.397 245 L N 2.710 123.918 121.223 -0.026 0.000 2.356 245 L HA 0.396 3.447 4.340 -2.148 0.000 0.277 245 L C -0.969 175.897 176.870 -0.007 0.000 0.996 245 L CA -0.197 54.640 54.840 -0.005 0.000 0.822 245 L CB 2.060 44.129 42.059 0.016 0.000 1.256 245 L HN 0.346 nan 8.230 nan 0.000 0.413 246 T N 5.080 119.628 114.554 -0.009 0.000 2.791 246 T HA 0.666 3.727 4.350 -2.148 0.000 0.288 246 T C -0.513 174.181 174.700 -0.010 0.000 0.999 246 T CA -0.433 61.660 62.100 -0.013 0.000 0.952 246 T CB 1.131 69.990 68.868 -0.016 0.000 0.938 246 T HN 0.550 nan 8.240 nan 0.000 0.444 247 V N 1.050 120.956 119.914 -0.014 0.000 2.960 247 V HA 0.903 3.734 4.120 -2.148 0.000 0.315 247 V C -0.573 175.509 176.094 -0.019 0.000 1.087 247 V CA -0.977 61.316 62.300 -0.012 0.000 0.982 247 V CB 1.915 33.734 31.823 -0.008 0.000 1.039 247 V HN 0.536 nan 8.190 nan 0.000 0.437 248 V N 3.900 123.808 119.914 -0.011 0.000 2.435 248 V HA 0.584 3.415 4.120 -2.148 0.000 0.290 248 V C -0.101 175.993 176.094 -0.000 0.000 1.030 248 V CA -0.367 61.927 62.300 -0.009 0.000 0.881 248 V CB 1.223 33.044 31.823 -0.003 0.000 0.983 248 V HN 0.804 nan 8.190 nan 0.000 0.445 249 L N 3.009 124.232 121.223 -0.000 0.000 2.341 249 L HA 0.548 3.599 4.340 -2.148 0.000 0.267 249 L C 1.007 177.903 176.870 0.043 0.000 1.009 249 L CA -0.572 54.285 54.840 0.029 0.000 0.819 249 L CB 2.282 44.352 42.059 0.018 0.000 1.323 249 L HN 0.552 nan 8.230 nan 0.000 0.425 250 E N 0.272 120.511 120.200 0.065 0.000 2.072 250 E HA -0.059 3.002 4.350 -2.148 0.000 0.190 250 E C 0.440 177.080 176.600 0.067 0.000 0.982 250 E CA 0.770 57.203 56.400 0.054 0.000 0.803 250 E CB 0.258 29.986 29.700 0.047 0.000 0.755 250 E HN 0.309 nan 8.360 nan 0.000 0.453 251 K N 1.058 121.527 120.400 0.115 0.000 2.436 251 K HA -0.051 2.980 4.320 -2.148 0.000 0.275 251 K C 0.744 177.402 176.600 0.096 0.000 0.999 251 K CA 0.138 56.506 56.287 0.134 0.000 0.980 251 K CB 0.699 33.359 32.500 0.265 0.000 0.919 251 K HN 0.008 nan 8.250 nan 0.000 0.484 252 Q N 1.138 120.982 119.800 0.074 0.000 2.387 252 Q HA 0.008 3.059 4.340 -2.148 0.000 0.212 252 Q C 0.017 176.038 176.000 0.034 0.000 0.925 252 Q CA 1.011 56.840 55.803 0.043 0.000 0.901 252 Q CB 0.539 29.296 28.738 0.032 0.000 1.020 252 Q HN 0.617 nan 8.270 nan 0.000 0.545 253 D N 1.219 121.647 120.400 0.047 0.000 3.058 253 D HA 0.155 3.506 4.640 -2.148 0.000 0.272 253 D C -0.638 175.684 176.300 0.037 0.000 1.350 253 D CA -0.063 53.958 54.000 0.034 0.000 0.863 253 D CB 0.826 41.645 40.800 0.033 0.000 1.064 253 D HN -0.110 nan 8.370 nan 0.000 0.488 254 V N 1.426 121.350 119.914 0.018 0.000 2.637 254 V HA 0.142 2.973 4.120 -2.148 0.000 0.296 254 V C 1.137 177.213 176.094 -0.029 0.000 1.046 254 V CA 0.110 62.401 62.300 -0.016 0.000 1.066 254 V CB 1.242 32.966 31.823 -0.165 0.000 0.968 254 V HN 0.325 nan 8.190 nan 0.000 0.483 255 T N 1.085 115.635 114.554 -0.006 0.000 2.942 255 T HA 0.494 3.555 4.350 -2.148 0.000 0.289 255 T C 0.948 175.647 174.700 -0.001 0.000 1.044 255 T CA -0.586 61.516 62.100 0.003 0.000 1.023 255 T CB 1.654 70.540 68.868 0.030 0.000 1.123 255 T HN 0.098 nan 8.240 nan 0.000 0.512 256 V N 1.434 121.357 119.914 0.016 0.000 2.282 256 V HA -0.174 2.657 4.120 -2.148 0.000 0.249 256 V C 2.672 178.813 176.094 0.078 0.000 1.057 256 V CA 2.335 64.660 62.300 0.041 0.000 1.032 256 V CB -1.072 30.777 31.823 0.044 0.000 0.645 256 V HN 0.925 nan 8.190 nan 0.000 0.447 257 E N -0.317 119.928 120.200 0.075 0.000 2.077 257 E HA -0.225 2.836 4.350 -2.148 0.000 0.193 257 E C 2.210 178.868 176.600 0.097 0.000 0.989 257 E CA 1.148 57.601 56.400 0.088 0.000 0.800 257 E CB -0.348 29.393 29.700 0.068 0.000 0.746 257 E HN 0.628 nan 8.360 nan 0.000 0.452 258 Q N 0.119 119.981 119.800 0.104 0.000 2.045 258 Q HA -0.187 2.864 4.340 -2.148 0.000 0.206 258 Q C 2.235 178.381 176.000 0.243 0.000 0.991 258 Q CA 1.889 57.797 55.803 0.175 0.000 0.851 258 Q CB -0.174 28.701 28.738 0.228 0.000 0.911 258 Q HN 0.180 nan 8.270 nan 0.000 0.418 259 V N 1.456 121.455 119.914 0.141 0.000 2.261 259 V HA -0.292 2.539 4.120 -2.148 0.000 0.246 259 V C 1.858 178.012 176.094 0.099 0.000 1.047 259 V CA 1.926 64.286 62.300 0.100 0.000 1.015 259 V CB -0.706 31.097 31.823 -0.034 0.000 0.642 259 V HN 0.402 nan 8.190 nan 0.000 0.446 260 N N 0.119 118.907 118.700 0.147 0.000 2.069 260 N HA -0.222 3.229 4.740 -2.148 0.000 0.191 260 N C 1.920 177.470 175.510 0.066 0.000 1.031 260 N CA 1.869 55.049 53.050 0.217 0.000 0.852 260 N CB -0.381 38.303 38.487 0.329 0.000 1.018 260 N HN 0.642 nan 8.380 nan 0.000 0.423 261 E N 0.569 120.790 120.200 0.035 0.000 2.110 261 E HA -0.029 3.032 4.350 -2.148 0.000 0.193 261 E C 1.795 178.339 176.600 -0.093 0.000 0.988 261 E CA 1.234 57.599 56.400 -0.058 0.000 0.804 261 E CB -0.218 29.475 29.700 -0.012 0.000 0.745 261 E HN 0.349 nan 8.360 nan 0.000 0.458 262 A N 0.446 123.258 122.820 -0.014 0.000 1.902 262 A HA -0.193 2.838 4.320 -2.148 0.000 0.217 262 A C 2.144 179.688 177.584 -0.066 0.000 1.181 262 A CA 1.768 53.793 52.037 -0.020 0.000 0.623 262 A CB -0.439 18.617 19.000 0.094 0.000 0.818 262 A HN 0.270 nan 8.150 nan 0.000 0.443 263 M N -0.484 119.033 119.600 -0.137 0.000 2.077 263 M HA -0.107 3.084 4.480 -2.148 0.000 0.261 263 M C 2.143 178.298 176.300 -0.242 0.000 1.070 263 M CA 1.912 57.088 55.300 -0.206 0.000 1.125 263 M CB -1.245 30.885 32.600 -0.783 0.000 1.339 263 M HN 0.520 nan 8.290 nan 0.000 0.409 264 K N 0.686 120.789 120.400 -0.496 0.000 2.089 264 K HA -0.199 2.832 4.320 -2.148 0.000 0.210 264 K C 1.562 177.941 176.600 -0.368 0.000 1.048 264 K CA 1.879 57.686 56.287 -0.799 0.000 0.926 264 K CB -0.200 31.624 32.500 -1.127 0.000 0.714 264 K HN 0.463 nan 8.250 nan 0.000 0.448 265 N N -0.575 117.986 118.700 -0.231 0.000 2.381 265 N HA -0.114 3.337 4.740 -2.148 0.000 0.182 265 N C 1.135 176.608 175.510 -0.062 0.000 1.025 265 N CA 0.559 53.531 53.050 -0.130 0.000 0.888 265 N CB 0.035 38.462 38.487 -0.101 0.000 0.965 265 N HN 0.221 nan 8.380 nan 0.000 0.438 266 A N 0.795 123.606 122.820 -0.014 0.000 2.308 266 A HA 0.102 3.133 4.320 -2.148 0.000 0.217 266 A C 0.810 178.510 177.584 0.193 0.000 1.216 266 A CA -0.376 51.724 52.037 0.104 0.000 0.864 266 A CB -0.013 19.093 19.000 0.177 0.000 0.902 266 A HN 0.244 nan 8.150 nan 0.000 0.499 267 S N 1.316 117.031 115.700 0.025 0.000 2.572 267 S HA 0.435 3.616 4.470 -2.148 0.000 0.279 267 S C -0.021 174.623 174.600 0.072 0.000 1.341 267 S CA 0.138 58.324 58.200 -0.024 0.000 1.043 267 S CB 0.548 63.642 63.200 -0.177 0.000 0.887 267 S HN 0.726 nan 8.310 nan 0.000 0.516 268 N N 0.349 119.131 118.700 0.136 0.000 3.526 268 N HA 0.200 3.651 4.740 -2.148 0.000 0.328 268 N C 0.258 175.929 175.510 0.267 0.000 1.601 268 N CA -0.455 52.700 53.050 0.176 0.000 0.834 268 N CB -0.153 38.440 38.487 0.176 0.000 1.983 268 N HN 0.588 nan 8.380 nan 0.000 0.579 269 E N -0.454 119.904 120.200 0.264 0.000 2.204 269 E HA -0.042 3.019 4.350 -2.148 0.000 0.195 269 E C 0.678 177.511 176.600 0.388 0.000 0.990 269 E CA 1.614 58.188 56.400 0.290 0.000 0.821 269 E CB -0.232 29.570 29.700 0.170 0.000 0.750 269 E HN 0.415 nan 8.360 nan 0.000 0.477 270 S N -0.235 115.686 115.700 0.368 0.000 2.456 270 S HA 0.093 3.274 4.470 -2.148 0.000 0.224 270 S C -0.081 174.785 174.600 0.443 0.000 1.035 270 S CA -0.096 58.331 58.200 0.378 0.000 0.940 270 S CB 0.099 63.497 63.200 0.329 0.000 0.799 270 S HN 0.252 nan 8.310 nan 0.000 0.508 271 F N 2.714 122.761 119.950 0.161 0.000 2.382 271 F HA 0.680 3.914 4.527 -2.156 0.000 0.361 271 F C 0.367 176.076 175.800 -0.151 0.000 1.109 271 F CA -1.720 56.306 58.000 0.044 0.000 1.031 271 F CB 0.265 39.295 39.000 0.050 0.000 1.234 271 F HN 0.025 nan 8.300 nan 0.000 0.445 272 G N 3.839 112.217 108.800 -0.704 0.000 2.535 272 G HA2 0.368 3.039 3.960 -2.148 0.000 0.303 272 G HA3 0.368 3.039 3.960 -2.148 0.000 0.303 272 G C -2.281 172.225 174.900 -0.657 0.000 1.237 272 G CA -0.430 43.956 45.100 -1.190 0.000 0.986 272 G HN 0.610 nan 8.290 nan 0.000 0.494 273 Y N -0.713 119.274 120.300 -0.522 0.000 2.433 273 Y HA 0.579 3.837 4.550 -2.153 0.000 0.337 273 Y C -0.427 175.413 175.900 -0.099 0.000 1.026 273 Y CA -0.698 57.249 58.100 -0.254 0.000 1.037 273 Y CB 2.354 40.673 38.460 -0.235 0.000 1.245 273 Y HN 0.764 nan 8.280 nan 0.000 0.443 274 T N 4.083 118.304 114.554 -0.555 0.000 2.903 274 T HA 0.403 3.463 4.350 -2.148 0.000 0.299 274 T C -0.559 173.864 174.700 -0.462 0.000 1.093 274 T CA -0.471 61.419 62.100 -0.350 0.000 1.002 274 T CB 1.548 70.328 68.868 -0.147 0.000 1.127 274 T HN 0.833 nan 8.240 nan 0.000 0.488 275 E N 1.497 121.564 120.200 -0.222 0.000 2.693 275 E HA 0.179 3.240 4.350 -2.148 0.000 0.214 275 E C -0.881 175.685 176.600 -0.057 0.000 0.990 275 E CA -0.395 55.930 56.400 -0.124 0.000 1.047 275 E CB 0.601 30.289 29.700 -0.020 0.000 1.039 275 E HN 0.501 nan 8.360 nan 0.000 0.475 276 D N 1.718 122.080 120.400 -0.062 0.000 2.210 276 D HA 0.084 3.435 4.640 -2.148 0.000 0.249 276 D C -0.057 176.216 176.300 -0.044 0.000 1.062 276 D CA -0.116 53.857 54.000 -0.045 0.000 0.891 276 D CB 1.074 41.843 40.800 -0.052 0.000 1.186 276 D HN -0.016 nan 8.370 nan 0.000 0.432 277 E N 1.841 122.023 120.200 -0.030 0.000 1.999 277 E HA 0.108 3.169 4.350 -2.148 0.000 0.296 277 E C 0.514 177.086 176.600 -0.047 0.000 1.187 277 E CA -0.132 56.261 56.400 -0.013 0.000 1.229 277 E CB -0.231 29.468 29.700 -0.003 0.000 1.131 277 E HN 0.443 nan 8.360 nan 0.000 0.478 278 I N -1.460 119.048 120.570 -0.102 0.000 3.468 278 I HA 0.504 3.385 4.170 -2.148 0.000 0.299 278 I C 0.373 176.304 176.117 -0.310 0.000 1.141 278 I CA -0.956 60.195 61.300 -0.247 0.000 0.950 278 I CB 0.750 38.504 38.000 -0.409 0.000 1.522 278 I HN -0.008 nan 8.210 nan 0.000 0.699 279 V N -1.676 117.928 119.914 -0.517 0.000 3.165 279 V HA 0.418 3.249 4.120 -2.148 0.000 0.309 279 V C 0.940 176.573 176.094 -0.768 0.000 1.267 279 V CA 0.027 62.033 62.300 -0.490 0.000 1.067 279 V CB 0.894 32.619 31.823 -0.165 0.000 1.082 279 V HN 0.999 nan 8.190 nan 0.000 0.451 280 S N 0.578 116.026 115.700 -0.421 0.000 2.382 280 S HA -0.182 2.998 4.470 -2.148 0.000 0.228 280 S C 1.923 176.377 174.600 -0.243 0.000 1.027 280 S CA 1.925 59.960 58.200 -0.275 0.000 0.991 280 S CB -1.050 62.197 63.200 0.079 0.000 0.823 280 S HN 1.989 nan 8.310 nan 0.000 0.469 281 S N 1.961 117.550 115.700 -0.184 0.000 2.474 281 S HA -0.102 3.079 4.470 -2.148 0.000 0.235 281 S C 1.155 175.656 174.600 -0.165 0.000 0.997 281 S CA 0.990 59.105 58.200 -0.142 0.000 0.949 281 S CB -0.653 62.488 63.200 -0.100 0.000 0.766 281 S HN 0.496 nan 8.310 nan 0.000 0.517 282 D N 1.705 121.960 120.400 -0.242 0.000 2.350 282 D HA -0.019 3.332 4.640 -2.148 0.000 0.216 282 D C 1.771 177.949 176.300 -0.203 0.000 0.968 282 D CA 1.157 55.020 54.000 -0.229 0.000 0.894 282 D CB 0.061 40.686 40.800 -0.291 0.000 0.909 282 D HN 0.636 nan 8.370 nan 0.000 0.520 283 V N -2.515 117.273 119.914 -0.210 0.000 3.578 283 V HA 0.189 3.020 4.120 -2.148 0.000 0.290 283 V C 0.676 176.739 176.094 -0.052 0.000 1.376 283 V CA -0.397 61.839 62.300 -0.107 0.000 1.083 283 V CB 0.063 31.850 31.823 -0.060 0.000 0.911 283 V HN -0.245 nan 8.190 nan 0.000 0.433 284 V N 3.030 122.899 119.914 -0.074 0.000 2.540 284 V HA 0.517 3.348 4.120 -2.148 0.000 0.297 284 V C 1.768 177.841 176.094 -0.035 0.000 1.024 284 V CA 1.474 63.743 62.300 -0.053 0.000 1.105 284 V CB -0.149 31.637 31.823 -0.062 0.000 0.938 284 V HN 0.966 nan 8.190 nan 0.000 0.482 285 G N 4.129 112.920 108.800 -0.016 0.000 2.184 285 G HA2 -0.304 2.367 3.960 -2.148 0.000 0.264 285 G HA3 -0.304 2.367 3.960 -2.148 0.000 0.264 285 G C 0.251 175.140 174.900 -0.018 0.000 0.975 285 G CA 0.481 45.574 45.100 -0.012 0.000 0.642 285 G HN 0.937 nan 8.290 nan 0.000 0.536 286 M N 0.161 119.757 119.600 -0.007 0.000 2.226 286 M HA 0.616 3.807 4.480 -2.148 0.000 0.324 286 M C 1.362 177.655 176.300 -0.011 0.000 1.112 286 M CA 1.030 56.316 55.300 -0.022 0.000 1.176 286 M CB 0.948 33.567 32.600 0.031 0.000 1.430 286 M HN 0.416 nan 8.290 nan 0.000 0.462 287 T N -2.155 112.341 114.554 -0.097 0.000 3.003 287 T HA 0.270 3.331 4.350 -2.148 0.000 0.261 287 T C 0.115 174.804 174.700 -0.019 0.000 1.003 287 T CA -0.352 61.703 62.100 -0.075 0.000 0.917 287 T CB -0.543 68.248 68.868 -0.128 0.000 1.084 287 T HN 0.666 nan 8.240 nan 0.000 0.522 288 Y N 1.830 122.180 120.300 0.083 0.000 2.717 288 Y HA 0.317 3.568 4.550 -2.165 0.000 0.330 288 Y C 1.993 177.988 175.900 0.159 0.000 1.217 288 Y CA -0.279 57.898 58.100 0.128 0.000 1.506 288 Y CB 0.547 39.094 38.460 0.145 0.000 1.268 288 Y HN 0.235 nan 8.280 nan 0.000 0.561 289 G N 1.458 110.467 108.800 0.348 0.000 2.534 289 G HA2 -0.016 2.655 3.960 -2.148 0.000 0.217 289 G HA3 -0.016 2.655 3.960 -2.148 0.000 0.217 289 G C 0.190 175.263 174.900 0.288 0.000 1.128 289 G CA 0.772 46.030 45.100 0.264 0.000 0.784 289 G HN 0.480 nan 8.290 nan 0.000 0.542 290 S N -1.479 114.440 115.700 0.366 0.000 2.542 290 S HA 0.506 3.687 4.470 -2.148 0.000 0.276 290 S C -2.279 172.546 174.600 0.375 0.000 1.148 290 S CA -0.666 57.760 58.200 0.377 0.000 0.886 290 S CB 1.481 64.903 63.200 0.369 0.000 1.109 290 S HN 0.361 nan 8.310 nan 0.000 0.458 291 L N 4.841 126.256 121.223 0.320 0.000 2.415 291 L HA 0.669 3.720 4.340 -2.148 0.000 0.268 291 L C -1.252 175.729 176.870 0.184 0.000 0.984 291 L CA -0.418 54.506 54.840 0.140 0.000 0.853 291 L CB 1.004 43.185 42.059 0.202 0.000 1.215 291 L HN 0.700 nan 8.230 nan 0.000 0.419 292 F N 4.373 124.272 119.950 -0.085 0.000 2.427 292 F HA 0.371 3.608 4.527 -2.151 0.000 0.352 292 F C 0.237 175.970 175.800 -0.112 0.000 1.100 292 F CA 0.009 58.000 58.000 -0.015 0.000 1.191 292 F CB 0.678 39.660 39.000 -0.031 0.000 1.128 292 F HN 0.583 nan 8.300 nan 0.000 0.533 293 D N 5.387 125.354 120.400 -0.723 0.000 2.473 293 D HA 0.291 3.642 4.640 -2.148 0.000 0.226 293 D C 0.717 176.664 176.300 -0.589 0.000 1.089 293 D CA -0.021 53.716 54.000 -0.439 0.000 0.883 293 D CB 1.369 42.102 40.800 -0.111 0.000 1.029 293 D HN 0.711 nan 8.370 nan 0.000 0.517 294 A N 2.688 125.293 122.820 -0.358 0.000 2.070 294 A HA -0.155 2.876 4.320 -2.148 0.000 0.220 294 A C 1.991 179.546 177.584 -0.048 0.000 1.159 294 A CA 1.895 53.907 52.037 -0.041 0.000 0.656 294 A CB -0.647 18.372 19.000 0.032 0.000 0.800 294 A HN 0.611 nan 8.150 nan 0.000 0.453 295 T N -3.091 111.407 114.554 -0.092 0.000 3.072 295 T HA -0.063 2.998 4.350 -2.148 0.000 0.266 295 T C 1.425 176.094 174.700 -0.052 0.000 1.127 295 T CA 1.402 63.477 62.100 -0.041 0.000 1.107 295 T CB -0.198 68.659 68.868 -0.018 0.000 0.910 295 T HN 0.617 nan 8.240 nan 0.000 0.513 296 Q N 0.553 120.283 119.800 -0.116 0.000 2.247 296 Q HA 0.163 3.214 4.340 -2.148 0.000 0.211 296 Q C -0.105 175.834 176.000 -0.102 0.000 0.861 296 Q CA -0.102 55.627 55.803 -0.122 0.000 0.949 296 Q CB 0.687 29.309 28.738 -0.194 0.000 1.115 296 Q HN 0.413 nan 8.270 nan 0.000 0.507 297 T N 2.137 116.653 114.554 -0.063 0.000 2.888 297 T HA 0.220 3.281 4.350 -2.148 0.000 0.301 297 T C -0.021 174.683 174.700 0.008 0.000 1.001 297 T CA 0.439 62.548 62.100 0.014 0.000 1.147 297 T CB 0.469 69.417 68.868 0.133 0.000 0.931 297 T HN 0.103 nan 8.240 nan 0.000 0.541 298 R N 1.665 122.164 120.500 -0.001 0.000 2.744 298 R HA 0.656 3.707 4.340 -2.148 0.000 0.279 298 R C -1.484 174.807 176.300 -0.015 0.000 0.977 298 R CA -0.890 55.206 56.100 -0.008 0.000 0.906 298 R CB 2.220 32.510 30.300 -0.016 0.000 1.197 298 R HN 0.349 nan 8.270 nan 0.000 0.463 299 V N 3.308 123.212 119.914 -0.016 0.000 2.444 299 V HA 0.343 3.174 4.120 -2.148 0.000 0.294 299 V C -0.609 175.473 176.094 -0.020 0.000 1.022 299 V CA -0.723 61.561 62.300 -0.027 0.000 0.850 299 V CB 1.591 33.395 31.823 -0.033 0.000 0.992 299 V HN 0.652 nan 8.190 nan 0.000 0.426 300 M N 5.247 124.834 119.600 -0.022 0.000 2.129 300 M HA 0.583 3.774 4.480 -2.148 0.000 0.348 300 M C -0.402 175.889 176.300 -0.015 0.000 1.116 300 M CA 0.337 55.627 55.300 -0.016 0.000 1.022 300 M CB 1.263 33.854 32.600 -0.015 0.000 1.599 300 M HN 0.517 nan 8.290 nan 0.000 0.449 301 S N 3.996 119.689 115.700 -0.011 0.000 2.519 301 S HA 0.810 3.990 4.470 -2.148 0.000 0.309 301 S C -1.252 173.345 174.600 -0.005 0.000 1.100 301 S CA -0.783 57.412 58.200 -0.008 0.000 1.059 301 S CB 1.510 64.706 63.200 -0.006 0.000 1.008 301 S HN 0.563 nan 8.310 nan 0.000 0.478 302 V N 3.073 122.984 119.914 -0.004 0.000 2.447 302 V HA 0.692 3.523 4.120 -2.148 0.000 0.292 302 V C 0.947 177.040 176.094 -0.001 0.000 1.021 302 V CA 0.066 62.365 62.300 -0.003 0.000 0.850 302 V CB 0.544 32.365 31.823 -0.003 0.000 1.005 302 V HN 1.198 nan 8.190 nan 0.000 0.426 303 G N 4.945 113.745 108.800 -0.000 0.000 2.634 303 G HA2 -0.308 2.363 3.960 -2.148 0.000 0.309 303 G HA3 -0.308 2.363 3.960 -2.148 0.000 0.309 303 G C 0.431 175.332 174.900 0.001 0.000 1.265 303 G CA 0.807 45.907 45.100 0.001 0.000 0.998 303 G HN 0.653 nan 8.290 nan 0.000 0.551 304 D N 1.985 122.387 120.400 0.002 0.000 2.363 304 D HA 0.108 3.459 4.640 -2.148 0.000 0.226 304 D C 1.291 177.592 176.300 0.002 0.000 1.020 304 D CA 0.591 54.593 54.000 0.004 0.000 0.892 304 D CB 0.001 40.804 40.800 0.005 0.000 0.900 304 D HN 0.408 nan 8.370 nan 0.000 0.531 305 R N 0.781 121.281 120.500 -0.001 0.000 2.387 305 R HA 0.464 3.515 4.340 -2.148 0.000 0.314 305 R C -0.106 176.190 176.300 -0.007 0.000 0.958 305 R CA -0.478 55.620 56.100 -0.003 0.000 0.846 305 R CB 1.716 32.015 30.300 -0.002 0.000 1.147 305 R HN -0.008 nan 8.270 nan 0.000 0.447 306 Q N 2.773 122.567 119.800 -0.011 0.000 2.356 306 Q HA 0.458 3.509 4.340 -2.148 0.000 0.270 306 Q C -0.915 175.071 176.000 -0.023 0.000 1.058 306 Q CA -0.771 55.020 55.803 -0.019 0.000 0.802 306 Q CB 2.950 31.671 28.738 -0.028 0.000 1.303 306 Q HN 0.356 nan 8.270 nan 0.000 0.444 307 L N 2.324 123.532 121.223 -0.025 0.000 2.307 307 L HA 0.594 3.645 4.340 -2.148 0.000 0.284 307 L C -0.840 176.007 176.870 -0.038 0.000 1.023 307 L CA -0.986 53.837 54.840 -0.028 0.000 0.810 307 L CB 1.741 43.788 42.059 -0.020 0.000 1.231 307 L HN 0.347 nan 8.230 nan 0.000 0.423 308 V N 4.025 123.911 119.914 -0.048 0.000 2.459 308 V HA 0.442 3.273 4.120 -2.148 0.000 0.295 308 V C -0.207 175.867 176.094 -0.035 0.000 1.029 308 V CA -0.733 61.532 62.300 -0.059 0.000 0.874 308 V CB 1.978 33.733 31.823 -0.113 0.000 0.985 308 V HN 0.618 nan 8.190 nan 0.000 0.438 309 K N 3.965 124.351 120.400 -0.023 0.000 2.397 309 K HA 0.817 3.848 4.320 -2.148 0.000 0.253 309 K C -1.218 175.384 176.600 0.002 0.000 0.932 309 K CA -0.458 55.820 56.287 -0.015 0.000 0.795 309 K CB 2.268 34.751 32.500 -0.027 0.000 1.159 309 K HN 0.617 nan 8.250 nan 0.000 0.424 310 V N -0.806 119.118 119.914 0.016 0.000 3.141 310 V HA 0.997 3.828 4.120 -2.148 0.000 0.312 310 V C -1.267 174.769 176.094 -0.097 0.000 1.157 310 V CA -0.934 61.381 62.300 0.024 0.000 1.041 310 V CB 1.616 33.609 31.823 0.284 0.000 1.071 310 V HN 0.893 nan 8.190 nan 0.000 0.441 311 A N 0.724 123.374 122.820 -0.284 0.000 2.488 311 A HA 1.003 4.034 4.320 -2.148 0.000 0.295 311 A C -0.509 176.815 177.584 -0.433 0.000 1.045 311 A CA -0.119 51.718 52.037 -0.333 0.000 0.703 311 A CB 1.453 20.218 19.000 -0.391 0.000 1.271 311 A HN 2.480 nan 8.150 nan 0.000 0.400 312 A N 1.265 123.940 122.820 -0.242 0.000 2.356 312 A HA 0.732 3.763 4.320 -2.148 0.000 0.310 312 A C -1.138 176.426 177.584 -0.033 0.000 1.075 312 A CA -0.461 51.536 52.037 -0.066 0.000 0.746 312 A CB 0.535 19.645 19.000 0.183 0.000 1.221 312 A HN 0.862 nan 8.150 nan 0.000 0.443 313 W N 0.998 122.372 121.300 0.124 0.000 2.283 313 W HA 0.579 3.946 4.660 -2.154 0.000 0.341 313 W C -0.244 176.481 176.519 0.344 0.000 1.206 313 W CA 0.545 57.990 57.345 0.167 0.000 1.294 313 W CB 0.834 30.327 29.460 0.055 0.000 1.154 313 W HN 0.687 nan 8.180 nan 0.000 0.613 314 Y N -0.748 119.727 120.300 0.293 0.000 2.521 314 Y HA 0.285 3.549 4.550 -2.143 0.000 0.332 314 Y C -1.168 174.813 175.900 0.136 0.000 1.121 314 Y CA -2.440 55.782 58.100 0.205 0.000 1.037 314 Y CB 0.508 39.065 38.460 0.163 0.000 1.330 314 Y HN 0.313 nan 8.280 nan 0.000 0.452 315 D N 2.661 123.161 120.400 0.166 0.000 2.374 315 D HA 0.083 3.434 4.640 -2.148 0.000 0.240 315 D C 0.649 176.996 176.300 0.079 0.000 1.229 315 D CA 0.132 54.149 54.000 0.029 0.000 0.895 315 D CB 0.229 41.057 40.800 0.047 0.000 1.046 315 D HN 0.815 nan 8.370 nan 0.000 0.498 316 N N 2.740 121.380 118.700 -0.099 0.000 2.334 316 N HA -0.220 3.231 4.740 -2.148 0.000 0.187 316 N C 0.969 176.570 175.510 0.152 0.000 1.016 316 N CA 1.155 54.240 53.050 0.059 0.000 0.879 316 N CB 0.117 38.480 38.487 -0.206 0.000 0.965 316 N HN 0.502 nan 8.380 nan 0.000 0.438 317 E N -0.345 119.908 120.200 0.088 0.000 2.034 317 E HA -0.003 3.058 4.350 -2.148 0.000 0.192 317 E C 1.669 178.361 176.600 0.153 0.000 0.963 317 E CA 0.811 57.279 56.400 0.113 0.000 0.831 317 E CB -0.114 29.615 29.700 0.048 0.000 0.801 317 E HN 0.234 nan 8.360 nan 0.000 0.463 318 M N 0.816 120.478 119.600 0.103 0.000 2.288 318 M HA -0.009 3.181 4.480 -2.148 0.000 0.266 318 M C 2.060 178.426 176.300 0.110 0.000 1.072 318 M CA 1.298 56.651 55.300 0.088 0.000 1.132 318 M CB 0.107 32.735 32.600 0.046 0.000 1.386 318 M HN -0.097 nan 8.290 nan 0.000 0.432 319 S N -0.550 115.247 115.700 0.162 0.000 2.348 319 S HA -0.192 2.989 4.470 -2.148 0.000 0.221 319 S C 1.786 176.500 174.600 0.190 0.000 1.033 319 S CA 1.592 59.911 58.200 0.199 0.000 1.010 319 S CB -0.795 62.584 63.200 0.300 0.000 0.891 319 S HN 0.655 nan 8.310 nan 0.000 0.442 320 Y N 2.536 122.928 120.300 0.153 0.000 2.165 320 Y HA -0.210 3.063 4.550 -2.129 0.000 0.286 320 Y C 2.560 178.513 175.900 0.087 0.000 1.155 320 Y CA 1.883 60.060 58.100 0.130 0.000 1.164 320 Y CB -0.900 37.648 38.460 0.147 0.000 0.978 320 Y HN 0.194 nan 8.280 nan 0.000 0.513 321 T N 0.365 114.967 114.554 0.080 0.000 2.857 321 T HA -0.099 2.962 4.350 -2.148 0.000 0.266 321 T C 2.100 176.741 174.700 -0.099 0.000 1.048 321 T CA 1.122 63.219 62.100 -0.004 0.000 1.139 321 T CB -0.637 68.284 68.868 0.088 0.000 0.874 321 T HN 0.474 nan 8.240 nan 0.000 0.455 322 A N 1.337 124.119 122.820 -0.064 0.000 1.930 322 A HA -0.114 2.917 4.320 -2.148 0.000 0.217 322 A C 2.399 179.883 177.584 -0.166 0.000 1.175 322 A CA 1.053 53.032 52.037 -0.095 0.000 0.627 322 A CB -0.411 18.556 19.000 -0.055 0.000 0.815 322 A HN 0.303 nan 8.150 nan 0.000 0.443 323 Q N -0.952 118.748 119.800 -0.166 0.000 2.046 323 Q HA -0.122 2.929 4.340 -2.148 0.000 0.200 323 Q C 2.154 178.001 176.000 -0.255 0.000 0.975 323 Q CA 1.367 57.066 55.803 -0.173 0.000 0.836 323 Q CB -0.581 28.092 28.738 -0.108 0.000 0.896 323 Q HN 0.594 nan 8.270 nan 0.000 0.428 324 L N 0.340 121.328 121.223 -0.392 0.000 2.043 324 L HA -0.165 2.885 4.340 -2.148 0.000 0.212 324 L C 2.181 178.938 176.870 -0.189 0.000 1.075 324 L CA 1.360 56.004 54.840 -0.326 0.000 0.752 324 L CB -0.384 41.425 42.059 -0.416 0.000 0.891 324 L HN -0.044 nan 8.230 nan 0.000 0.432 325 V N -0.712 119.085 119.914 -0.195 0.000 2.488 325 V HA -0.175 2.656 4.120 -2.148 0.000 0.246 325 V C 2.616 178.569 176.094 -0.234 0.000 1.046 325 V CA 1.581 63.783 62.300 -0.165 0.000 1.053 325 V CB -0.540 31.204 31.823 -0.131 0.000 0.679 325 V HN 0.419 nan 8.190 nan 0.000 0.458 326 R N -0.002 120.265 120.500 -0.389 0.000 2.096 326 R HA -0.177 2.874 4.340 -2.148 0.000 0.240 326 R C 2.394 178.356 176.300 -0.563 0.000 1.139 326 R CA 2.125 57.775 56.100 -0.749 0.000 0.952 326 R CB -0.834 28.625 30.300 -1.401 0.000 0.854 326 R HN 0.462 nan 8.270 nan 0.000 0.436 327 T N 1.597 116.006 114.554 -0.242 0.000 2.746 327 T HA -0.120 2.941 4.350 -2.148 0.000 0.267 327 T C 1.687 176.443 174.700 0.092 0.000 1.039 327 T CA 1.093 63.263 62.100 0.116 0.000 1.142 327 T CB -0.215 68.739 68.868 0.143 0.000 0.866 327 T HN 0.085 nan 8.240 nan 0.000 0.444 328 L N 1.714 122.930 121.223 -0.012 0.000 1.989 328 L HA 0.017 3.068 4.340 -2.148 0.000 0.211 328 L C 2.620 179.485 176.870 -0.009 0.000 1.071 328 L CA 2.120 56.951 54.840 -0.014 0.000 0.749 328 L CB -1.242 40.786 42.059 -0.052 0.000 0.890 328 L HN 0.215 nan 8.230 nan 0.000 0.431 329 A N -1.332 121.462 122.820 -0.044 0.000 1.865 329 A HA -0.323 2.708 4.320 -2.148 0.000 0.217 329 A C 2.353 179.965 177.584 0.047 0.000 1.191 329 A CA 2.073 54.092 52.037 -0.030 0.000 0.623 329 A CB -1.418 17.535 19.000 -0.078 0.000 0.826 329 A HN 0.652 nan 8.150 nan 0.000 0.444 330 Y N -0.332 119.971 120.300 0.005 0.000 2.165 330 Y HA -0.176 3.177 4.550 -1.995 0.000 0.286 330 Y C 2.091 178.037 175.900 0.077 0.000 1.155 330 Y CA 1.913 60.075 58.100 0.103 0.000 1.164 330 Y CB -0.258 38.368 38.460 0.278 0.000 0.978 330 Y HN 0.267 nan 8.280 nan 0.000 0.513 331 L N 0.221 121.524 121.223 0.134 0.000 2.056 331 L HA -0.030 3.021 4.340 -2.148 0.000 0.207 331 L C 2.428 179.280 176.870 -0.031 0.000 1.078 331 L CA 2.010 56.882 54.840 0.054 0.000 0.749 331 L CB -1.340 40.774 42.059 0.091 0.000 0.901 331 L HN 0.234 nan 8.230 nan 0.000 0.433 332 A N -0.818 121.984 122.820 -0.030 0.000 1.902 332 A HA -0.220 2.811 4.320 -2.148 0.000 0.217 332 A C 2.098 179.639 177.584 -0.073 0.000 1.181 332 A CA 1.758 53.765 52.037 -0.050 0.000 0.623 332 A CB -0.648 18.323 19.000 -0.049 0.000 0.818 332 A HN 0.597 nan 8.150 nan 0.000 0.443 333 E N -0.716 119.424 120.200 -0.101 0.000 2.516 333 E HA 0.080 3.141 4.350 -2.148 0.000 0.199 333 E C -0.095 176.411 176.600 -0.156 0.000 1.069 333 E CA -0.048 56.279 56.400 -0.123 0.000 0.876 333 E CB -0.191 29.432 29.700 -0.128 0.000 0.843 333 E HN 0.602 nan 8.360 nan 0.000 0.530 334 L N 0.000 121.125 121.223 -0.164 0.000 2.949 334 L HA 0.000 3.051 4.340 -2.148 0.000 0.249 334 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 334 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502