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 2zqq_1_B DATA FIRST_RESID 75 DATA SEQUENCE DELRVRHLEE ENRGIVVLGI NRAYGKNSLS KNLIKMLSKA VDALKSDKKV DATA SEQUENCE RTIIIRSEVP GIFCAGADLK ERAKMSSSEV GPFVSKIRAV INDIANLPVP DATA SEQUENCE TIAAIDGLAL GGGLELALAC DIRVAASSAK MGLVETKLAI IPGGGGTQRL DATA SEQUENCE PRAIGMSLAK ELIFSARVLD GKEAKAVGLI SHVLEQNQEG DAAYRKALDL DATA SEQUENCE AREFLPQGPV AMRVAKLAIN QGMEVDLVTG LAIEEACYAQ TIPTKDRLEG DATA SEQUENCE LLAFKEKRPP RYKGE 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 75 D HA 0.000 nan 4.640 nan 0.000 0.175 75 D C 0.000 176.310 176.300 0.016 0.000 2.045 75 D CA 0.000 54.011 54.000 0.019 0.000 0.868 75 D CB 0.000 40.812 40.800 0.020 0.000 0.688 76 E N 0.378 120.590 120.200 0.021 0.000 2.347 76 E HA -0.019 4.330 4.350 -0.002 0.000 0.196 76 E C 0.464 177.049 176.600 -0.025 0.000 1.008 76 E CA 0.554 56.957 56.400 0.005 0.000 0.852 76 E CB 0.726 30.437 29.700 0.018 0.000 0.783 76 E HN 0.017 nan 8.360 nan 0.000 0.505 77 L N 0.774 121.988 121.223 -0.015 0.000 2.406 77 L HA 0.383 4.722 4.340 -0.002 0.000 0.270 77 L C -1.138 175.726 176.870 -0.010 0.000 0.982 77 L CA -0.779 54.046 54.840 -0.024 0.000 0.843 77 L CB 1.405 43.453 42.059 -0.018 0.000 1.225 77 L HN -0.319 nan 8.230 nan 0.000 0.412 78 R N 3.173 123.663 120.500 -0.017 0.000 2.294 78 R HA 0.732 5.071 4.340 -0.002 0.000 0.319 78 R C -1.444 174.860 176.300 0.007 0.000 0.984 78 R CA -0.441 55.658 56.100 -0.002 0.000 0.861 78 R CB 1.592 31.885 30.300 -0.012 0.000 1.104 78 R HN 0.458 nan 8.270 nan 0.000 0.451 79 V N 6.064 126.000 119.914 0.036 0.000 2.293 79 V HA 0.470 4.589 4.120 -0.002 0.000 0.275 79 V C 0.005 176.163 176.094 0.107 0.000 1.021 79 V CA -0.657 61.678 62.300 0.057 0.000 0.815 79 V CB 1.134 33.014 31.823 0.094 0.000 1.025 79 V HN 0.606 nan 8.190 nan 0.000 0.448 80 R N 3.543 124.081 120.500 0.063 0.000 2.265 80 R HA 0.441 4.780 4.340 -0.002 0.000 0.328 80 R C -0.432 175.913 176.300 0.074 0.000 0.969 80 R CA -0.526 55.631 56.100 0.095 0.000 0.832 80 R CB 1.036 31.371 30.300 0.057 0.000 1.139 80 R HN 0.702 nan 8.270 nan 0.000 0.457 81 H N 4.953 124.041 119.070 0.030 0.000 2.908 81 H HA 0.124 4.679 4.556 -0.001 0.000 0.269 81 H C 0.460 175.808 175.328 0.032 0.000 1.303 81 H CA -0.344 55.723 56.048 0.032 0.000 1.341 81 H CB 0.540 30.317 29.762 0.025 0.000 1.519 81 H HN 0.284 nan 8.280 nan 0.000 0.505 82 L N 2.514 123.796 121.223 0.098 0.000 2.503 82 L HA -0.089 4.250 4.340 -0.002 0.000 0.287 82 L C 0.635 177.549 176.870 0.072 0.000 1.252 82 L CA 0.882 55.768 54.840 0.077 0.000 0.835 82 L CB 0.346 42.438 42.059 0.056 0.000 1.099 82 L HN 0.566 nan 8.230 nan 0.000 0.516 83 E N 0.204 120.438 120.200 0.055 0.000 2.412 83 E HA 0.421 4.771 4.350 -0.002 0.000 0.255 83 E C -0.501 176.117 176.600 0.031 0.000 0.933 83 E CA -0.742 55.684 56.400 0.044 0.000 0.823 83 E CB 0.991 30.715 29.700 0.039 0.000 1.352 83 E HN 0.507 nan 8.360 nan 0.000 0.406 84 E N 0.290 120.505 120.200 0.025 0.000 3.148 84 E HA -0.270 4.079 4.350 -0.002 0.000 0.288 84 E C 1.073 177.681 176.600 0.014 0.000 1.422 84 E CA 0.917 57.327 56.400 0.017 0.000 1.799 84 E CB -1.025 28.684 29.700 0.015 0.000 1.952 84 E HN 0.643 nan 8.360 nan 0.000 0.525 85 E N 1.122 121.327 120.200 0.007 0.000 2.265 85 E HA -0.087 4.262 4.350 -0.002 0.000 0.196 85 E C 1.048 177.648 176.600 0.000 0.000 0.996 85 E CA 0.833 57.234 56.400 0.001 0.000 0.832 85 E CB -0.264 29.432 29.700 -0.007 0.000 0.756 85 E HN 0.259 nan 8.360 nan 0.000 0.491 86 N N 0.645 119.348 118.700 0.004 0.000 2.322 86 N HA -0.030 4.709 4.740 -0.002 0.000 0.194 86 N C 0.354 175.876 175.510 0.020 0.000 1.126 86 N CA -0.055 52.997 53.050 0.003 0.000 0.845 86 N CB 0.030 38.518 38.487 0.003 0.000 0.976 86 N HN 0.030 nan 8.380 nan 0.000 0.475 87 R N 0.376 120.892 120.500 0.028 0.000 2.480 87 R HA 0.159 4.498 4.340 -0.002 0.000 0.303 87 R C 1.062 177.389 176.300 0.044 0.000 0.985 87 R CA 1.288 57.413 56.100 0.041 0.000 1.051 87 R CB -0.134 30.189 30.300 0.038 0.000 0.935 87 R HN 0.314 nan 8.270 nan 0.000 0.410 88 G N 3.819 112.650 108.800 0.052 0.000 2.253 88 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.209 88 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.209 88 G C 0.117 175.037 174.900 0.034 0.000 0.997 88 G CA -0.212 44.918 45.100 0.051 0.000 0.640 88 G HN 0.534 nan 8.290 nan 0.000 0.496 89 I N 1.685 122.268 120.570 0.022 0.000 2.365 89 I HA 0.554 4.723 4.170 -0.002 0.000 0.291 89 I C 0.102 176.201 176.117 -0.030 0.000 1.004 89 I CA -0.967 60.335 61.300 0.003 0.000 1.311 89 I CB 1.776 39.775 38.000 -0.002 0.000 1.401 89 I HN -0.100 nan 8.210 nan 0.000 0.491 90 V N 7.071 126.945 119.914 -0.066 0.000 2.604 90 V HA 0.435 4.554 4.120 -0.002 0.000 0.305 90 V C -0.243 175.816 176.094 -0.059 0.000 1.043 90 V CA -0.665 61.539 62.300 -0.159 0.000 0.888 90 V CB 2.361 33.990 31.823 -0.322 0.000 0.995 90 V HN 0.383 nan 8.190 nan 0.000 0.429 91 V N 5.896 125.791 119.914 -0.033 0.000 2.448 91 V HA 0.488 4.607 4.120 -0.002 0.000 0.295 91 V C -0.372 175.726 176.094 0.006 0.000 1.025 91 V CA -0.534 61.788 62.300 0.037 0.000 0.859 91 V CB 1.768 33.655 31.823 0.105 0.000 0.988 91 V HN 0.623 nan 8.190 nan 0.000 0.431 92 L N 4.734 125.967 121.223 0.016 0.000 2.262 92 L HA 0.687 5.026 4.340 -0.002 0.000 0.288 92 L C 0.696 177.556 176.870 -0.017 0.000 1.035 92 L CA -0.206 54.632 54.840 -0.003 0.000 0.820 92 L CB 1.365 43.423 42.059 -0.001 0.000 1.204 92 L HN 0.781 nan 8.230 nan 0.000 0.424 93 G N 4.672 113.448 108.800 -0.040 0.000 2.422 93 G HA2 0.595 4.554 3.960 -0.002 0.000 0.317 93 G HA3 0.595 4.554 3.960 -0.002 0.000 0.317 93 G C -0.362 174.485 174.900 -0.088 0.000 1.210 93 G CA -0.509 44.548 45.100 -0.072 0.000 0.930 93 G HN 0.468 nan 8.290 nan 0.000 0.468 94 I N 1.998 122.489 120.570 -0.131 0.000 2.396 94 I HA 0.100 4.269 4.170 -0.002 0.000 0.289 94 I C 0.529 176.571 176.117 -0.126 0.000 1.056 94 I CA 0.023 61.234 61.300 -0.149 0.000 1.365 94 I CB 1.073 38.931 38.000 -0.238 0.000 1.407 94 I HN 0.507 nan 8.210 nan 0.000 0.509 95 N N 7.117 125.758 118.700 -0.098 0.000 2.918 95 N HA 0.322 5.061 4.740 -0.002 0.000 0.270 95 N C -0.544 174.915 175.510 -0.084 0.000 1.536 95 N CA -0.431 52.573 53.050 -0.076 0.000 0.877 95 N CB 0.342 38.803 38.487 -0.042 0.000 1.190 95 N HN 0.553 nan 8.380 nan 0.000 0.492 96 R N 1.336 121.744 120.500 -0.153 0.000 2.738 96 R HA 0.246 4.585 4.340 -0.002 0.000 0.280 96 R C 0.713 176.833 176.300 -0.299 0.000 1.456 96 R CA -0.157 55.764 56.100 -0.298 0.000 1.612 96 R CB 0.882 30.924 30.300 -0.430 0.000 1.286 96 R HN 0.317 nan 8.270 nan 0.000 0.660 97 A N 0.826 123.573 122.820 -0.123 0.000 2.024 97 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 97 A C 1.801 179.367 177.584 -0.031 0.000 1.164 97 A CA 1.391 53.392 52.037 -0.059 0.000 0.643 97 A CB -0.454 18.547 19.000 0.003 0.000 0.806 97 A HN 0.712 nan 8.150 nan 0.000 0.451 98 Y N -1.309 118.984 120.300 -0.011 0.000 2.200 98 Y HA 0.209 4.759 4.550 -0.001 0.000 0.290 98 Y C 1.677 177.573 175.900 -0.007 0.000 1.137 98 Y CA 0.739 58.834 58.100 -0.008 0.000 1.163 98 Y CB -0.972 37.483 38.460 -0.009 0.000 0.988 98 Y HN 0.072 nan 8.280 nan 0.000 0.518 99 G N 0.556 109.022 108.800 -0.557 0.000 3.959 99 G HA2 0.197 4.156 3.960 -0.002 0.000 0.298 99 G HA3 0.197 4.156 3.960 -0.002 0.000 0.298 99 G C -0.020 174.748 174.900 -0.219 0.000 1.211 99 G CA -0.619 44.291 45.100 -0.317 0.000 1.001 99 G HN 0.325 nan 8.290 nan 0.000 0.561 100 K N 0.583 120.890 120.400 -0.154 0.000 3.078 100 K HA -0.248 4.071 4.320 -0.002 0.000 0.261 100 K C 0.446 176.970 176.600 -0.127 0.000 0.947 100 K CA 0.433 56.659 56.287 -0.101 0.000 0.702 100 K CB -0.975 31.497 32.500 -0.047 0.000 1.318 100 K HN 0.375 nan 8.250 nan 0.000 0.473 101 N N -1.060 117.525 118.700 -0.192 0.000 2.678 101 N HA -0.188 4.551 4.740 -0.002 0.000 0.249 101 N C 0.044 175.459 175.510 -0.158 0.000 1.119 101 N CA 1.600 54.534 53.050 -0.194 0.000 0.718 101 N CB -1.180 37.190 38.487 -0.194 0.000 1.060 101 N HN 0.759 nan 8.380 nan 0.000 0.552 102 S N -0.766 114.853 115.700 -0.135 0.000 2.584 102 S HA 0.310 4.779 4.470 -0.002 0.000 0.270 102 S C 0.736 175.306 174.600 -0.049 0.000 1.346 102 S CA -0.659 57.499 58.200 -0.070 0.000 1.018 102 S CB 0.970 64.145 63.200 -0.041 0.000 0.899 102 S HN 0.279 nan 8.310 nan 0.000 0.542 103 L N 3.166 124.392 121.223 0.005 0.000 2.384 103 L HA 0.206 4.545 4.340 -0.002 0.000 0.258 103 L C 0.986 177.956 176.870 0.166 0.000 1.266 103 L CA -0.513 54.353 54.840 0.044 0.000 1.162 103 L CB -0.825 41.246 42.059 0.020 0.000 1.375 103 L HN 0.840 nan 8.230 nan 0.000 0.420 104 S N 0.418 116.187 115.700 0.114 0.000 2.634 104 S HA 0.223 4.692 4.470 -0.002 0.000 0.261 104 S C 1.084 175.818 174.600 0.224 0.000 1.271 104 S CA -0.739 57.547 58.200 0.143 0.000 0.985 104 S CB 1.336 64.576 63.200 0.066 0.000 0.968 104 S HN 0.468 nan 8.310 nan 0.000 0.568 105 K N 0.596 121.103 120.400 0.179 0.000 2.097 105 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 105 K C 2.002 178.688 176.600 0.142 0.000 1.049 105 K CA 1.641 58.068 56.287 0.233 0.000 0.933 105 K CB -0.403 32.149 32.500 0.086 0.000 0.717 105 K HN 0.671 nan 8.250 nan 0.000 0.442 106 N N 1.109 119.864 118.700 0.091 0.000 2.173 106 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 106 N C 1.669 177.211 175.510 0.053 0.000 1.025 106 N CA 0.645 53.734 53.050 0.066 0.000 0.852 106 N CB -0.087 38.436 38.487 0.060 0.000 0.998 106 N HN 0.021 nan 8.380 nan 0.000 0.427 107 L N 0.581 121.832 121.223 0.046 0.000 2.083 107 L HA 0.077 4.416 4.340 -0.002 0.000 0.209 107 L C 1.862 178.739 176.870 0.013 0.000 1.083 107 L CA 1.421 56.269 54.840 0.014 0.000 0.752 107 L CB -0.536 41.514 42.059 -0.015 0.000 0.899 107 L HN 0.292 nan 8.230 nan 0.000 0.433 108 I N -0.658 119.934 120.570 0.037 0.000 2.315 108 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 108 I C 2.534 178.660 176.117 0.016 0.000 1.117 108 I CA 1.331 62.639 61.300 0.013 0.000 1.404 108 I CB -0.343 37.666 38.000 0.015 0.000 1.071 108 I HN 0.286 nan 8.210 nan 0.000 0.419 109 K N 1.014 121.437 120.400 0.038 0.000 2.026 109 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 109 K C 2.191 178.803 176.600 0.020 0.000 1.048 109 K CA 1.655 57.961 56.287 0.032 0.000 0.929 109 K CB -0.029 32.497 32.500 0.042 0.000 0.713 109 K HN 0.189 nan 8.250 nan 0.000 0.439 110 M N 0.108 119.719 119.600 0.018 0.000 2.200 110 M HA -0.109 4.370 4.480 -0.002 0.000 0.265 110 M C 2.078 178.381 176.300 0.006 0.000 1.066 110 M CA 0.757 56.065 55.300 0.013 0.000 1.127 110 M CB -0.152 32.455 32.600 0.012 0.000 1.379 110 M HN 0.138 nan 8.290 nan 0.000 0.420 111 L N -0.105 121.116 121.223 -0.003 0.000 2.046 111 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 111 L C 2.661 179.529 176.870 -0.004 0.000 1.077 111 L CA 1.854 56.687 54.840 -0.011 0.000 0.747 111 L CB -0.773 41.272 42.059 -0.024 0.000 0.896 111 L HN 0.253 nan 8.230 nan 0.000 0.432 112 S N -1.026 114.672 115.700 -0.003 0.000 2.368 112 S HA -0.208 4.261 4.470 -0.002 0.000 0.225 112 S C 2.049 176.653 174.600 0.006 0.000 1.030 112 S CA 1.425 59.624 58.200 -0.001 0.000 0.999 112 S CB -0.153 63.045 63.200 -0.002 0.000 0.844 112 S HN 0.518 nan 8.310 nan 0.000 0.459 113 K N 0.882 121.288 120.400 0.010 0.000 2.057 113 K HA 0.030 4.349 4.320 -0.002 0.000 0.206 113 K C 2.481 179.093 176.600 0.020 0.000 1.050 113 K CA 1.133 57.429 56.287 0.015 0.000 0.935 113 K CB -0.424 32.086 32.500 0.017 0.000 0.715 113 K HN 0.424 nan 8.250 nan 0.000 0.439 114 A N 1.296 124.128 122.820 0.019 0.000 1.865 114 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 114 A C 2.437 180.035 177.584 0.024 0.000 1.191 114 A CA 1.656 53.709 52.037 0.026 0.000 0.623 114 A CB -0.855 18.156 19.000 0.019 0.000 0.826 114 A HN 0.069 nan 8.150 nan 0.000 0.444 115 V N 0.626 120.548 119.914 0.014 0.000 2.332 115 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 115 V C 2.164 178.267 176.094 0.015 0.000 1.055 115 V CA 2.469 64.776 62.300 0.012 0.000 1.038 115 V CB -1.023 30.803 31.823 0.006 0.000 0.651 115 V HN 0.520 nan 8.190 nan 0.000 0.450 116 D N 0.389 120.797 120.400 0.014 0.000 2.144 116 D HA -0.093 4.546 4.640 -0.002 0.000 0.199 116 D C 2.180 178.493 176.300 0.020 0.000 0.984 116 D CA 1.557 55.565 54.000 0.014 0.000 0.834 116 D CB -0.347 40.460 40.800 0.012 0.000 0.955 116 D HN 0.441 nan 8.370 nan 0.000 0.465 117 A N 0.134 122.970 122.820 0.027 0.000 1.898 117 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 117 A C 2.226 179.838 177.584 0.046 0.000 1.181 117 A CA 0.766 52.825 52.037 0.037 0.000 0.620 117 A CB -0.683 18.344 19.000 0.046 0.000 0.819 117 A HN 0.194 nan 8.150 nan 0.000 0.442 118 L N -0.611 120.640 121.223 0.045 0.000 2.093 118 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 118 L C 2.550 179.438 176.870 0.031 0.000 1.085 118 L CA 1.642 56.508 54.840 0.044 0.000 0.755 118 L CB -0.383 41.690 42.059 0.023 0.000 0.904 118 L HN 0.454 nan 8.230 nan 0.000 0.435 119 K N 0.354 120.767 120.400 0.022 0.000 2.228 119 K HA -0.214 4.105 4.320 -0.002 0.000 0.205 119 K C 1.301 177.911 176.600 0.017 0.000 1.045 119 K CA 1.778 58.075 56.287 0.016 0.000 0.931 119 K CB 0.004 32.511 32.500 0.012 0.000 0.727 119 K HN 0.400 nan 8.250 nan 0.000 0.458 120 S N -0.245 115.469 115.700 0.022 0.000 2.711 120 S HA 0.114 4.583 4.470 -0.002 0.000 0.247 120 S C -0.572 174.046 174.600 0.029 0.000 1.079 120 S CA -0.916 57.297 58.200 0.021 0.000 1.050 120 S CB 0.366 63.576 63.200 0.017 0.000 0.885 120 S HN 0.172 nan 8.310 nan 0.000 0.498 121 D N 2.104 122.529 120.400 0.040 0.000 2.249 121 D HA 0.235 4.874 4.640 -0.002 0.000 0.246 121 D C 0.706 177.035 176.300 0.049 0.000 1.114 121 D CA -0.282 53.753 54.000 0.058 0.000 0.854 121 D CB 1.161 42.019 40.800 0.096 0.000 1.132 121 D HN 0.009 nan 8.370 nan 0.000 0.461 122 K N 4.067 124.494 120.400 0.045 0.000 1.964 122 K HA -0.189 4.130 4.320 -0.002 0.000 0.218 122 K C 1.900 178.527 176.600 0.044 0.000 1.043 122 K CA 1.266 57.575 56.287 0.036 0.000 0.966 122 K CB -0.699 31.819 32.500 0.030 0.000 0.739 122 K HN 0.545 nan 8.250 nan 0.000 0.443 123 K N 1.243 121.677 120.400 0.056 0.000 2.173 123 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 123 K C 0.753 177.393 176.600 0.066 0.000 1.046 123 K CA 0.899 57.224 56.287 0.064 0.000 0.929 123 K CB -0.810 31.738 32.500 0.079 0.000 0.720 123 K HN -0.118 nan 8.250 nan 0.000 0.453 124 V N 2.624 122.579 119.914 0.069 0.000 2.584 124 V HA -0.064 4.056 4.120 -0.002 0.000 0.303 124 V C 1.242 177.359 176.094 0.038 0.000 1.035 124 V CA 0.505 62.831 62.300 0.044 0.000 1.172 124 V CB 0.469 32.308 31.823 0.025 0.000 0.896 124 V HN 0.395 nan 8.190 nan 0.000 0.486 125 R N 1.975 122.501 120.500 0.043 0.000 2.394 125 R HA 0.258 4.597 4.340 -0.002 0.000 0.220 125 R C -0.040 176.307 176.300 0.077 0.000 0.887 125 R CA 0.195 56.329 56.100 0.055 0.000 1.034 125 R CB 0.972 31.313 30.300 0.068 0.000 1.179 125 R HN 0.723 nan 8.270 nan 0.000 0.561 126 T N 0.668 115.266 114.554 0.072 0.000 3.047 126 T HA 0.422 4.771 4.350 -0.002 0.000 0.340 126 T C -1.251 173.481 174.700 0.053 0.000 1.421 126 T CA -0.524 61.638 62.100 0.103 0.000 1.090 126 T CB 2.241 71.209 68.868 0.166 0.000 1.292 126 T HN -0.053 nan 8.240 nan 0.000 0.480 127 I N 3.097 123.702 120.570 0.058 0.000 2.465 127 I HA 0.566 4.735 4.170 -0.002 0.000 0.291 127 I C -0.692 175.459 176.117 0.057 0.000 1.014 127 I CA -0.903 60.417 61.300 0.034 0.000 1.093 127 I CB 1.786 39.800 38.000 0.022 0.000 1.267 127 I HN 0.457 nan 8.210 nan 0.000 0.431 128 I N 6.666 127.272 120.570 0.061 0.000 2.433 128 I HA 0.453 4.622 4.170 -0.002 0.000 0.292 128 I C -0.548 175.642 176.117 0.121 0.000 1.001 128 I CA -0.580 60.779 61.300 0.098 0.000 1.119 128 I CB 2.041 40.114 38.000 0.121 0.000 1.289 128 I HN 0.355 nan 8.210 nan 0.000 0.438 129 I N 6.691 127.351 120.570 0.151 0.000 2.355 129 I HA 0.434 4.603 4.170 -0.002 0.000 0.288 129 I C -0.249 176.038 176.117 0.282 0.000 0.999 129 I CA -0.496 60.905 61.300 0.168 0.000 1.163 129 I CB 1.151 39.258 38.000 0.178 0.000 1.316 129 I HN 0.650 nan 8.210 nan 0.000 0.454 130 R N 3.731 124.347 120.500 0.194 0.000 2.810 130 R HA 0.678 5.017 4.340 -0.002 0.000 0.266 130 R C -1.109 175.207 176.300 0.027 0.000 1.061 130 R CA -0.881 55.366 56.100 0.245 0.000 0.943 130 R CB 0.968 31.394 30.300 0.210 0.000 1.237 130 R HN 0.342 nan 8.270 nan 0.000 0.459 131 S N -1.158 114.571 115.700 0.048 0.000 2.509 131 S HA 0.332 4.801 4.470 -0.002 0.000 0.297 131 S C -0.398 174.158 174.600 -0.073 0.000 1.118 131 S CA -0.683 57.480 58.200 -0.061 0.000 1.074 131 S CB 1.128 64.310 63.200 -0.030 0.000 1.038 131 S HN 0.644 nan 8.310 nan 0.000 0.498 132 E N 1.964 122.108 120.200 -0.093 0.000 2.476 132 E HA 0.181 4.530 4.350 -0.002 0.000 0.196 132 E C -0.715 175.848 176.600 -0.062 0.000 1.029 132 E CA 0.013 56.356 56.400 -0.096 0.000 0.896 132 E CB 0.840 30.482 29.700 -0.097 0.000 1.012 132 E HN 0.363 nan 8.360 nan 0.000 0.475 133 V N 2.993 122.878 119.914 -0.049 0.000 2.347 133 V HA 0.233 4.352 4.120 -0.002 0.000 0.280 133 V C -2.310 173.778 176.094 -0.010 0.000 1.021 133 V CA -2.252 60.030 62.300 -0.031 0.000 0.847 133 V CB 1.100 32.898 31.823 -0.041 0.000 0.990 133 V HN -0.036 nan 8.190 nan 0.000 0.444 134 P HA 0.195 nan 4.420 nan 0.000 0.265 134 P C 1.053 178.364 177.300 0.018 0.000 1.193 134 P CA 1.281 64.387 63.100 0.010 0.000 0.765 134 P CB 0.654 32.359 31.700 0.007 0.000 0.823 135 G N 2.178 110.995 108.800 0.029 0.000 2.189 135 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.267 135 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.267 135 G C 0.079 175.005 174.900 0.044 0.000 0.975 135 G CA -0.053 45.066 45.100 0.033 0.000 0.644 135 G HN 0.518 nan 8.290 nan 0.000 0.537 136 I N -0.973 119.628 120.570 0.051 0.000 2.571 136 I HA 0.425 4.595 4.170 -0.002 0.000 0.289 136 I C 0.638 176.815 176.117 0.101 0.000 1.115 136 I CA -1.023 60.314 61.300 0.062 0.000 1.045 136 I CB 1.558 39.566 38.000 0.014 0.000 1.238 136 I HN -0.025 nan 8.210 nan 0.000 0.424 137 F N 5.721 125.663 119.950 -0.014 0.000 2.208 137 F HA 0.366 4.892 4.527 -0.001 0.000 0.282 137 F C 0.555 176.343 175.800 -0.020 0.000 1.071 137 F CA 0.217 58.209 58.000 -0.013 0.000 1.228 137 F CB 0.616 39.614 39.000 -0.003 0.000 1.088 137 F HN 0.459 nan 8.300 nan 0.000 0.512 138 C N 0.824 120.121 119.300 -0.005 0.000 3.018 138 C HA 0.632 5.091 4.460 -0.002 0.000 0.413 138 C C 0.777 175.785 174.990 0.030 0.000 1.015 138 C CA -0.407 58.543 59.018 -0.113 0.000 1.233 138 C CB 0.075 27.652 27.740 -0.272 0.000 1.630 138 C HN 0.684 nan 8.230 nan 0.000 0.532 139 A N 3.690 126.508 122.820 -0.003 0.000 2.235 139 A HA 0.562 4.881 4.320 -0.002 0.000 0.208 139 A C 1.584 179.181 177.584 0.023 0.000 1.172 139 A CA 1.773 53.822 52.037 0.019 0.000 0.786 139 A CB -0.729 18.273 19.000 0.004 0.000 0.804 139 A HN 2.745 nan 8.150 nan 0.000 0.479 140 G N -1.153 107.655 108.800 0.013 0.000 2.513 140 G HA2 0.288 4.247 3.960 -0.002 0.000 0.227 140 G HA3 0.288 4.247 3.960 -0.002 0.000 0.227 140 G C 0.348 175.267 174.900 0.032 0.000 1.176 140 G CA -0.248 44.866 45.100 0.023 0.000 0.967 140 G HN 1.629 nan 8.290 nan 0.000 0.587 141 A N 0.191 123.043 122.820 0.055 0.000 2.462 141 A HA 0.481 4.800 4.320 -0.002 0.000 0.243 141 A C 0.443 178.076 177.584 0.081 0.000 1.076 141 A CA 0.992 53.091 52.037 0.102 0.000 0.773 141 A CB 0.348 19.421 19.000 0.122 0.000 1.010 141 A HN 0.954 nan 8.150 nan 0.000 0.493 142 D N 2.551 123.010 120.400 0.098 0.000 2.416 142 D HA 0.086 4.725 4.640 -0.002 0.000 0.240 142 D C 0.923 177.242 176.300 0.031 0.000 1.250 142 D CA -0.230 53.798 54.000 0.046 0.000 0.967 142 D CB 0.144 40.965 40.800 0.036 0.000 1.059 142 D HN 0.361 nan 8.370 nan 0.000 0.512 143 L N 4.150 125.391 121.223 0.029 0.000 2.261 143 L HA -0.166 4.173 4.340 -0.002 0.000 0.216 143 L C 2.176 179.051 176.870 0.008 0.000 1.114 143 L CA 1.377 56.230 54.840 0.022 0.000 0.777 143 L CB -0.235 41.838 42.059 0.023 0.000 0.910 143 L HN 0.267 nan 8.230 nan 0.000 0.440 144 K N -0.256 120.148 120.400 0.007 0.000 2.001 144 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 144 K C 2.005 178.593 176.600 -0.021 0.000 1.048 144 K CA 1.507 57.795 56.287 0.001 0.000 0.932 144 K CB -0.151 32.358 32.500 0.014 0.000 0.715 144 K HN 0.453 nan 8.250 nan 0.000 0.437 145 E N 0.129 120.305 120.200 -0.041 0.000 2.038 145 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 145 E C 2.120 178.658 176.600 -0.103 0.000 1.000 145 E CA 1.047 57.390 56.400 -0.096 0.000 0.803 145 E CB -0.108 29.491 29.700 -0.168 0.000 0.750 145 E HN 0.036 nan 8.360 nan 0.000 0.448 146 R N 0.950 121.406 120.500 -0.073 0.000 2.117 146 R HA -0.170 4.170 4.340 -0.002 0.000 0.243 146 R C 1.930 178.214 176.300 -0.027 0.000 1.143 146 R CA 1.620 57.695 56.100 -0.040 0.000 0.968 146 R CB -0.643 29.666 30.300 0.016 0.000 0.863 146 R HN 0.192 nan 8.270 nan 0.000 0.444 147 A N 0.834 123.642 122.820 -0.021 0.000 1.933 147 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 147 A C 1.982 179.553 177.584 -0.021 0.000 1.175 147 A CA 1.915 53.944 52.037 -0.013 0.000 0.628 147 A CB -0.506 18.490 19.000 -0.008 0.000 0.814 147 A HN 0.556 nan 8.150 nan 0.000 0.444 148 K N -0.910 119.469 120.400 -0.035 0.000 2.167 148 K HA 0.101 4.420 4.320 -0.002 0.000 0.203 148 K C 0.754 177.328 176.600 -0.043 0.000 1.052 148 K CA 0.456 56.721 56.287 -0.037 0.000 0.956 148 K CB -0.324 32.149 32.500 -0.044 0.000 0.735 148 K HN 0.387 nan 8.250 nan 0.000 0.451 149 M N 3.459 123.023 119.600 -0.060 0.000 2.260 149 M HA -0.032 4.447 4.480 -0.002 0.000 0.348 149 M C 0.075 176.359 176.300 -0.027 0.000 1.342 149 M CA 0.026 55.291 55.300 -0.059 0.000 1.040 149 M CB 0.664 33.215 32.600 -0.082 0.000 1.810 149 M HN 0.359 nan 8.290 nan 0.000 0.453 150 S N 1.705 117.393 115.700 -0.019 0.000 2.614 150 S HA 0.152 4.622 4.470 -0.002 0.000 0.265 150 S C 1.226 175.828 174.600 0.003 0.000 1.303 150 S CA -0.323 57.873 58.200 -0.006 0.000 1.000 150 S CB 1.156 64.353 63.200 -0.005 0.000 0.935 150 S HN 0.804 nan 8.310 nan 0.000 0.551 151 S N 1.236 116.941 115.700 0.008 0.000 2.383 151 S HA -0.190 4.279 4.470 -0.002 0.000 0.229 151 S C 1.957 176.570 174.600 0.022 0.000 1.030 151 S CA 1.310 59.519 58.200 0.016 0.000 1.002 151 S CB -1.504 61.705 63.200 0.015 0.000 0.829 151 S HN 1.178 nan 8.310 nan 0.000 0.467 152 S N 1.670 117.380 115.700 0.017 0.000 2.474 152 S HA -0.037 4.432 4.470 -0.002 0.000 0.235 152 S C 1.495 176.112 174.600 0.029 0.000 0.997 152 S CA 0.899 59.112 58.200 0.021 0.000 0.949 152 S CB -0.504 62.705 63.200 0.015 0.000 0.766 152 S HN 0.753 nan 8.310 nan 0.000 0.517 153 E N 0.501 120.717 120.200 0.027 0.000 2.400 153 E HA 0.132 4.481 4.350 -0.002 0.000 0.195 153 E C 1.740 178.386 176.600 0.077 0.000 1.012 153 E CA 0.270 56.694 56.400 0.039 0.000 0.875 153 E CB 0.057 29.761 29.700 0.006 0.000 0.859 153 E HN 0.364 nan 8.360 nan 0.000 0.498 154 V N 1.102 121.058 119.914 0.070 0.000 2.270 154 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 154 V C 2.368 178.538 176.094 0.126 0.000 1.043 154 V CA 2.145 64.510 62.300 0.109 0.000 1.014 154 V CB -1.006 30.862 31.823 0.074 0.000 0.645 154 V HN 0.405 nan 8.190 nan 0.000 0.447 155 G N 0.632 109.480 108.800 0.080 0.000 2.514 155 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 155 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 155 G C -0.156 174.783 174.900 0.065 0.000 1.198 155 G CA 1.328 46.464 45.100 0.061 0.000 0.780 155 G HN 0.495 nan 8.290 nan 0.000 0.565 156 P HA -0.121 nan 4.420 nan 0.000 0.216 156 P C 1.614 178.976 177.300 0.103 0.000 1.153 156 P CA 0.811 63.956 63.100 0.075 0.000 0.858 156 P CB -0.132 31.615 31.700 0.079 0.000 0.789 157 F N 0.109 120.062 119.950 0.005 0.000 2.102 157 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 157 F C 1.965 177.767 175.800 0.004 0.000 1.105 157 F CA 1.298 59.301 58.000 0.004 0.000 1.239 157 F CB -0.939 38.063 39.000 0.005 0.000 0.991 157 F HN -0.315 nan 8.300 nan 0.000 0.474 158 V N -0.572 119.306 119.914 -0.059 0.000 2.490 158 V HA -0.271 3.849 4.120 -0.002 0.000 0.250 158 V C 2.427 178.427 176.094 -0.158 0.000 1.061 158 V CA 2.044 64.253 62.300 -0.151 0.000 1.064 158 V CB -0.918 30.902 31.823 -0.004 0.000 0.670 158 V HN 0.349 nan 8.190 nan 0.000 0.461 159 S N -0.762 114.883 115.700 -0.092 0.000 2.428 159 S HA -0.165 4.304 4.470 -0.002 0.000 0.230 159 S C 1.980 176.517 174.600 -0.105 0.000 1.014 159 S CA 1.375 59.532 58.200 -0.072 0.000 0.957 159 S CB -0.182 63.001 63.200 -0.029 0.000 0.784 159 S HN 0.647 nan 8.310 nan 0.000 0.499 160 K N 1.447 121.755 120.400 -0.152 0.000 2.026 160 K HA -0.012 4.307 4.320 -0.002 0.000 0.208 160 K C 1.921 178.399 176.600 -0.204 0.000 1.048 160 K CA 1.223 57.416 56.287 -0.156 0.000 0.929 160 K CB -0.252 32.153 32.500 -0.158 0.000 0.713 160 K HN 0.278 nan 8.250 nan 0.000 0.439 161 I N 0.739 121.109 120.570 -0.334 0.000 2.179 161 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 161 I C 2.798 178.825 176.117 -0.150 0.000 1.088 161 I CA 1.238 62.372 61.300 -0.276 0.000 1.357 161 I CB -0.343 37.445 38.000 -0.352 0.000 1.051 161 I HN 0.286 nan 8.210 nan 0.000 0.409 162 R N 1.221 121.645 120.500 -0.127 0.000 2.091 162 R HA -0.207 4.132 4.340 -0.002 0.000 0.238 162 R C 2.357 178.622 176.300 -0.059 0.000 1.136 162 R CA 1.799 57.854 56.100 -0.075 0.000 0.959 162 R CB -0.254 30.011 30.300 -0.059 0.000 0.856 162 R HN 0.369 nan 8.270 nan 0.000 0.437 163 A N 0.026 122.808 122.820 -0.063 0.000 1.930 163 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 163 A C 2.218 179.778 177.584 -0.040 0.000 1.175 163 A CA 1.487 53.498 52.037 -0.045 0.000 0.627 163 A CB -0.325 18.651 19.000 -0.041 0.000 0.815 163 A HN 0.239 nan 8.150 nan 0.000 0.443 164 V N 0.104 119.986 119.914 -0.053 0.000 2.453 164 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 164 V C 2.359 178.435 176.094 -0.030 0.000 1.048 164 V CA 1.732 64.007 62.300 -0.041 0.000 1.049 164 V CB -0.641 31.151 31.823 -0.051 0.000 0.672 164 V HN 0.559 nan 8.190 nan 0.000 0.457 165 I N 0.790 121.338 120.570 -0.035 0.000 2.286 165 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 165 I C 2.379 178.489 176.117 -0.011 0.000 1.115 165 I CA 1.778 63.067 61.300 -0.018 0.000 1.392 165 I CB -0.437 37.552 38.000 -0.019 0.000 1.065 165 I HN 0.384 nan 8.210 nan 0.000 0.418 166 N N 0.901 119.591 118.700 -0.017 0.000 2.244 166 N HA -0.187 4.552 4.740 -0.002 0.000 0.183 166 N C 1.420 176.925 175.510 -0.008 0.000 1.016 166 N CA 1.251 54.294 53.050 -0.012 0.000 0.866 166 N CB -0.012 38.466 38.487 -0.015 0.000 0.980 166 N HN 0.182 nan 8.380 nan 0.000 0.430 167 D N -0.049 120.346 120.400 -0.010 0.000 2.178 167 D HA -0.056 4.583 4.640 -0.002 0.000 0.202 167 D C 1.875 178.175 176.300 0.000 0.000 0.974 167 D CA 0.612 54.609 54.000 -0.005 0.000 0.841 167 D CB -0.052 40.744 40.800 -0.007 0.000 0.953 167 D HN 0.405 nan 8.370 nan 0.000 0.478 168 I N 1.118 121.690 120.570 0.002 0.000 2.252 168 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 168 I C 2.419 178.543 176.117 0.013 0.000 1.102 168 I CA 0.864 62.170 61.300 0.011 0.000 1.385 168 I CB -0.149 37.861 38.000 0.017 0.000 1.064 168 I HN -0.086 nan 8.210 nan 0.000 0.414 169 A N 0.623 123.448 122.820 0.008 0.000 2.024 169 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 169 A C 1.722 179.308 177.584 0.002 0.000 1.164 169 A CA 1.626 53.666 52.037 0.006 0.000 0.643 169 A CB -0.489 18.512 19.000 0.001 0.000 0.806 169 A HN 0.441 nan 8.150 nan 0.000 0.451 170 N N -0.208 118.493 118.700 0.001 0.000 2.268 170 N HA 0.193 4.932 4.740 -0.002 0.000 0.204 170 N C -0.220 175.290 175.510 0.000 0.000 1.124 170 N CA -0.028 53.021 53.050 -0.002 0.000 0.838 170 N CB 0.007 38.492 38.487 -0.003 0.000 0.994 170 N HN 0.427 nan 8.380 nan 0.000 0.489 171 L N 1.702 122.927 121.223 0.004 0.000 2.490 171 L HA 0.036 4.375 4.340 -0.002 0.000 0.274 171 L C -0.862 176.009 176.870 0.002 0.000 1.201 171 L CA -1.018 53.826 54.840 0.006 0.000 0.869 171 L CB 0.535 42.602 42.059 0.013 0.000 1.123 171 L HN -0.079 nan 8.230 nan 0.000 0.484 172 P HA -0.105 nan 4.420 nan 0.000 0.218 172 P C 0.023 177.317 177.300 -0.011 0.000 1.149 172 P CA 0.735 63.831 63.100 -0.006 0.000 0.817 172 P CB 0.000 31.698 31.700 -0.004 0.000 0.785 173 V N -6.437 113.477 119.914 -0.001 0.000 3.093 173 V HA 0.628 4.747 4.120 -0.002 0.000 0.320 173 V C -2.781 173.319 176.094 0.010 0.000 1.093 173 V CA -3.281 59.019 62.300 0.001 0.000 1.016 173 V CB 0.572 32.407 31.823 0.019 0.000 1.096 173 V HN -0.304 nan 8.190 nan 0.000 0.452 174 P HA 0.243 nan 4.420 nan 0.000 0.265 174 P C -0.379 176.990 177.300 0.115 0.000 1.193 174 P CA 0.512 63.639 63.100 0.045 0.000 0.765 174 P CB 0.262 31.978 31.700 0.026 0.000 0.823 175 T N 1.184 115.802 114.554 0.106 0.000 2.841 175 T HA 0.778 5.127 4.350 -0.002 0.000 0.283 175 T C -0.406 174.364 174.700 0.117 0.000 1.000 175 T CA -0.752 61.409 62.100 0.100 0.000 0.977 175 T CB 0.729 69.637 68.868 0.067 0.000 0.979 175 T HN 0.116 nan 8.240 nan 0.000 0.446 176 I N 1.834 122.467 120.570 0.105 0.000 2.499 176 I HA 0.613 4.782 4.170 -0.002 0.000 0.288 176 I C -0.039 176.130 176.117 0.085 0.000 1.048 176 I CA -1.380 59.972 61.300 0.088 0.000 1.062 176 I CB 2.044 40.078 38.000 0.057 0.000 1.238 176 I HN 0.919 nan 8.210 nan 0.000 0.426 177 A N 4.793 127.649 122.820 0.061 0.000 2.274 177 A HA 0.819 5.138 4.320 -0.002 0.000 0.309 177 A C -0.020 177.554 177.584 -0.017 0.000 1.226 177 A CA -0.476 51.595 52.037 0.056 0.000 0.853 177 A CB 0.827 19.815 19.000 -0.020 0.000 1.146 177 A HN 0.807 nan 8.150 nan 0.000 0.518 178 A N 3.715 126.575 122.820 0.066 0.000 2.341 178 A HA 0.588 4.907 4.320 -0.002 0.000 0.326 178 A C -0.258 177.302 177.584 -0.039 0.000 1.402 178 A CA -0.312 51.758 52.037 0.056 0.000 0.957 178 A CB -0.406 18.723 19.000 0.215 0.000 1.151 178 A HN 0.732 nan 8.150 nan 0.000 0.533 179 I N 2.626 123.066 120.570 -0.218 0.000 2.256 179 I HA 0.152 4.321 4.170 -0.002 0.000 0.294 179 I C -0.106 175.972 176.117 -0.066 0.000 1.127 179 I CA -0.114 61.000 61.300 -0.311 0.000 1.247 179 I CB 0.805 38.535 38.000 -0.450 0.000 1.460 179 I HN 0.555 nan 8.210 nan 0.000 0.511 180 D N 4.493 124.925 120.400 0.052 0.000 2.369 180 D HA 0.225 4.864 4.640 -0.002 0.000 0.211 180 D C 0.739 177.078 176.300 0.065 0.000 1.077 180 D CA 0.316 54.352 54.000 0.060 0.000 0.842 180 D CB 1.267 42.116 40.800 0.082 0.000 0.947 180 D HN 0.677 nan 8.370 nan 0.000 0.509 181 G N 0.034 108.890 108.800 0.092 0.000 2.782 181 G HA2 0.380 4.339 3.960 -0.002 0.000 0.304 181 G HA3 0.380 4.339 3.960 -0.002 0.000 0.304 181 G C -1.305 173.657 174.900 0.102 0.000 1.315 181 G CA -0.753 44.402 45.100 0.091 0.000 0.791 181 G HN 0.073 nan 8.290 nan 0.000 0.519 182 L N 0.895 122.173 121.223 0.092 0.000 2.540 182 L HA 0.490 4.829 4.340 -0.002 0.000 0.276 182 L C 0.526 177.487 176.870 0.151 0.000 1.212 182 L CA 0.528 55.420 54.840 0.087 0.000 0.893 182 L CB 0.493 42.589 42.059 0.062 0.000 1.138 182 L HN 0.885 nan 8.230 nan 0.000 0.491 183 A N 7.359 130.253 122.820 0.122 0.000 2.545 183 A HA 0.630 4.949 4.320 -0.002 0.000 0.300 183 A C -0.956 176.690 177.584 0.104 0.000 1.252 183 A CA -0.532 51.617 52.037 0.187 0.000 0.753 183 A CB 0.147 19.215 19.000 0.113 0.000 1.144 183 A HN 0.670 nan 8.150 nan 0.000 0.457 184 L N 1.819 123.099 121.223 0.095 0.000 2.333 184 L HA 0.721 5.060 4.340 -0.002 0.000 0.269 184 L C 1.438 178.342 176.870 0.056 0.000 1.010 184 L CA -0.064 54.812 54.840 0.060 0.000 0.818 184 L CB 1.749 43.835 42.059 0.045 0.000 1.306 184 L HN 1.013 nan 8.230 nan 0.000 0.430 185 G N 1.661 110.485 108.800 0.041 0.000 2.684 185 G HA2 -0.382 3.578 3.960 -0.002 0.000 0.332 185 G HA3 -0.382 3.578 3.960 -0.002 0.000 0.332 185 G C 0.999 175.922 174.900 0.038 0.000 1.306 185 G CA 0.605 45.726 45.100 0.034 0.000 1.002 185 G HN 1.017 nan 8.290 nan 0.000 0.545 186 G N 0.332 109.150 108.800 0.030 0.000 2.507 186 G HA2 0.062 4.021 3.960 -0.002 0.000 0.221 186 G HA3 0.062 4.021 3.960 -0.002 0.000 0.221 186 G C 1.877 176.807 174.900 0.051 0.000 1.119 186 G CA 2.116 47.229 45.100 0.022 0.000 0.751 186 G HN 1.746 nan 8.290 nan 0.000 0.574 187 G N 0.610 109.456 108.800 0.076 0.000 2.421 187 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.216 187 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.216 187 G C 1.694 176.747 174.900 0.255 0.000 1.171 187 G CA 1.049 46.247 45.100 0.164 0.000 0.775 187 G HN 0.436 nan 8.290 nan 0.000 0.543 188 L N 0.576 121.883 121.223 0.140 0.000 2.109 188 L HA 0.177 4.517 4.340 -0.002 0.000 0.207 188 L C 2.555 179.463 176.870 0.063 0.000 1.086 188 L CA 1.665 56.553 54.840 0.080 0.000 0.760 188 L CB -0.540 41.538 42.059 0.031 0.000 0.910 188 L HN 0.345 nan 8.230 nan 0.000 0.437 189 E N -0.645 119.588 120.200 0.056 0.000 2.153 189 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 189 E C 2.058 178.687 176.600 0.049 0.000 0.988 189 E CA 1.333 57.753 56.400 0.034 0.000 0.811 189 E CB -0.308 29.402 29.700 0.017 0.000 0.746 189 E HN 0.435 nan 8.360 nan 0.000 0.466 190 L N 0.964 122.240 121.223 0.088 0.000 2.027 190 L HA -0.067 4.272 4.340 -0.002 0.000 0.206 190 L C 2.213 179.167 176.870 0.139 0.000 1.074 190 L CA 2.102 57.006 54.840 0.107 0.000 0.745 190 L CB -0.698 41.437 42.059 0.127 0.000 0.898 190 L HN 0.010 nan 8.230 nan 0.000 0.433 191 A N -0.431 122.496 122.820 0.178 0.000 1.972 191 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 191 A C 2.272 179.871 177.584 0.025 0.000 1.169 191 A CA 1.843 53.926 52.037 0.077 0.000 0.635 191 A CB -0.956 17.983 19.000 -0.102 0.000 0.810 191 A HN 0.535 nan 8.150 nan 0.000 0.446 192 L N -0.996 120.240 121.223 0.021 0.000 2.275 192 L HA -0.139 4.200 4.340 -0.002 0.000 0.215 192 L C 2.804 179.681 176.870 0.011 0.000 1.119 192 L CA 0.730 55.573 54.840 0.004 0.000 0.790 192 L CB -0.306 41.753 42.059 -0.001 0.000 0.919 192 L HN 0.450 nan 8.230 nan 0.000 0.443 193 A N -1.372 121.464 122.820 0.026 0.000 2.119 193 A HA -0.018 4.301 4.320 -0.002 0.000 0.216 193 A C 1.196 178.797 177.584 0.028 0.000 1.152 193 A CA 0.069 52.120 52.037 0.023 0.000 0.708 193 A CB -0.542 18.474 19.000 0.025 0.000 0.805 193 A HN 0.412 nan 8.150 nan 0.000 0.460 194 C N 0.069 119.392 119.300 0.038 0.000 2.500 194 C HA 0.254 4.713 4.460 -0.002 0.000 0.367 194 C C 1.378 176.387 174.990 0.033 0.000 1.283 194 C CA -0.512 58.533 59.018 0.045 0.000 2.456 194 C CB 0.518 28.295 27.740 0.060 0.000 2.457 194 C HN 0.588 nan 8.230 nan 0.000 0.632 195 D N 0.264 120.689 120.400 0.043 0.000 2.149 195 D HA 0.098 4.737 4.640 -0.002 0.000 0.201 195 D C 0.245 176.572 176.300 0.046 0.000 0.972 195 D CA 1.490 55.511 54.000 0.036 0.000 0.835 195 D CB 0.176 40.999 40.800 0.037 0.000 0.966 195 D HN 0.484 nan 8.370 nan 0.000 0.476 196 I N -0.091 120.521 120.570 0.069 0.000 2.686 196 I HA 0.318 4.488 4.170 -0.002 0.000 0.295 196 I C -0.404 175.739 176.117 0.043 0.000 1.114 196 I CA -0.747 60.596 61.300 0.070 0.000 1.038 196 I CB 2.668 40.753 38.000 0.142 0.000 1.238 196 I HN -0.437 nan 8.210 nan 0.000 0.420 197 R N 4.235 124.743 120.500 0.012 0.000 2.534 197 R HA 0.769 5.108 4.340 -0.002 0.000 0.301 197 R C -1.237 175.058 176.300 -0.009 0.000 0.961 197 R CA -0.788 55.297 56.100 -0.025 0.000 0.871 197 R CB 2.490 32.750 30.300 -0.065 0.000 1.170 197 R HN 0.487 nan 8.270 nan 0.000 0.446 198 V N -0.753 119.152 119.914 -0.015 0.000 2.735 198 V HA 1.022 5.141 4.120 -0.002 0.000 0.310 198 V C -0.746 175.326 176.094 -0.036 0.000 1.061 198 V CA -0.744 61.567 62.300 0.018 0.000 0.913 198 V CB 1.824 33.675 31.823 0.048 0.000 1.005 198 V HN 0.900 nan 8.190 nan 0.000 0.428 199 A N 2.749 125.555 122.820 -0.023 0.000 2.594 199 A HA 1.026 5.345 4.320 -0.002 0.000 0.291 199 A C -0.112 177.464 177.584 -0.013 0.000 1.105 199 A CA -0.457 51.554 52.037 -0.042 0.000 0.694 199 A CB 1.402 20.357 19.000 -0.076 0.000 1.291 199 A HN 2.409 nan 8.150 nan 0.000 0.410 200 A N 0.232 123.046 122.820 -0.010 0.000 2.351 200 A HA 0.532 4.851 4.320 -0.002 0.000 0.257 200 A C 1.390 178.973 177.584 -0.002 0.000 1.087 200 A CA 0.382 52.420 52.037 0.002 0.000 0.798 200 A CB -0.048 18.958 19.000 0.011 0.000 1.033 200 A HN 1.995 nan 8.150 nan 0.000 0.488 201 S N 0.329 116.031 115.700 0.002 0.000 2.447 201 S HA -0.140 4.329 4.470 -0.002 0.000 0.233 201 S C 1.566 176.166 174.600 0.000 0.000 1.006 201 S CA 1.362 59.562 58.200 0.000 0.000 0.957 201 S CB -0.514 62.687 63.200 0.002 0.000 0.773 201 S HN 1.337 nan 8.310 nan 0.000 0.507 202 S N 1.357 117.059 115.700 0.004 0.000 2.524 202 S HA 0.535 5.004 4.470 -0.002 0.000 0.216 202 S C 0.867 175.471 174.600 0.007 0.000 0.987 202 S CA -0.022 58.182 58.200 0.006 0.000 0.909 202 S CB -0.495 62.710 63.200 0.009 0.000 0.781 202 S HN 0.734 nan 8.310 nan 0.000 0.521 203 A N 2.209 125.031 122.820 0.003 0.000 2.466 203 A HA 0.490 4.809 4.320 -0.002 0.000 0.238 203 A C 0.191 177.774 177.584 -0.001 0.000 1.074 203 A CA -0.063 51.975 52.037 0.003 0.000 0.774 203 A CB 0.237 19.230 19.000 -0.012 0.000 1.015 203 A HN 0.286 nan 8.150 nan 0.000 0.498 204 K N 1.509 121.913 120.400 0.007 0.000 2.270 204 K HA 0.632 4.951 4.320 -0.002 0.000 0.255 204 K C -0.483 176.122 176.600 0.007 0.000 0.936 204 K CA -0.094 56.197 56.287 0.007 0.000 0.809 204 K CB 1.646 34.155 32.500 0.015 0.000 1.131 204 K HN 0.911 nan 8.250 nan 0.000 0.427 205 M N -1.037 118.562 119.600 -0.001 0.000 2.520 205 M HA 0.823 5.302 4.480 -0.002 0.000 0.283 205 M C -0.515 175.785 176.300 -0.000 0.000 1.237 205 M CA -0.780 54.520 55.300 -0.002 0.000 0.885 205 M CB 2.691 35.273 32.600 -0.029 0.000 1.727 205 M HN 0.562 nan 8.290 nan 0.000 0.468 206 G N 1.332 110.135 108.800 0.006 0.000 2.325 206 G HA2 0.448 4.407 3.960 -0.002 0.000 0.297 206 G HA3 0.448 4.407 3.960 -0.002 0.000 0.297 206 G C -2.444 172.462 174.900 0.010 0.000 1.448 206 G CA -1.141 43.962 45.100 0.004 0.000 0.838 206 G HN 0.816 nan 8.290 nan 0.000 0.579 207 L N 1.736 122.962 121.223 0.005 0.000 2.301 207 L HA 0.394 4.733 4.340 -0.002 0.000 0.278 207 L C 1.239 178.119 176.870 0.016 0.000 1.022 207 L CA -0.896 53.949 54.840 0.009 0.000 0.854 207 L CB 1.639 43.696 42.059 -0.003 0.000 1.226 207 L HN 0.632 nan 8.230 nan 0.000 0.429 208 V N -1.309 118.619 119.914 0.023 0.000 3.444 208 V HA 0.144 4.263 4.120 -0.002 0.000 0.308 208 V C 1.472 177.585 176.094 0.033 0.000 1.371 208 V CA 0.095 62.412 62.300 0.028 0.000 1.141 208 V CB 0.065 31.904 31.823 0.027 0.000 1.037 208 V HN 0.642 nan 8.190 nan 0.000 0.433 209 E N 2.536 122.756 120.200 0.032 0.000 2.114 209 E HA -0.232 4.117 4.350 -0.002 0.000 0.199 209 E C 2.373 178.997 176.600 0.041 0.000 1.008 209 E CA 2.693 59.114 56.400 0.035 0.000 0.810 209 E CB -0.741 28.978 29.700 0.033 0.000 0.739 209 E HN 0.915 nan 8.360 nan 0.000 0.456 210 T N -1.360 113.226 114.554 0.052 0.000 2.929 210 T HA -0.117 4.232 4.350 -0.002 0.000 0.271 210 T C 1.612 176.340 174.700 0.047 0.000 1.085 210 T CA 1.040 63.176 62.100 0.060 0.000 1.125 210 T CB -0.074 68.850 68.868 0.094 0.000 0.874 210 T HN 0.035 nan 8.240 nan 0.000 0.494 211 K N 0.357 120.782 120.400 0.042 0.000 2.366 211 K HA 0.237 4.556 4.320 -0.002 0.000 0.198 211 K C 1.435 178.052 176.600 0.028 0.000 1.044 211 K CA 0.518 56.825 56.287 0.033 0.000 0.973 211 K CB -0.087 32.432 32.500 0.031 0.000 0.767 211 K HN 0.411 nan 8.250 nan 0.000 0.475 212 L N -0.260 120.981 121.223 0.030 0.000 2.667 212 L HA 0.232 4.571 4.340 -0.002 0.000 0.232 212 L C 0.495 177.381 176.870 0.027 0.000 1.138 212 L CA -0.081 54.776 54.840 0.028 0.000 0.921 212 L CB 0.402 42.478 42.059 0.029 0.000 1.180 212 L HN 0.060 nan 8.230 nan 0.000 0.487 213 A N 0.670 123.507 122.820 0.029 0.000 2.945 213 A HA -0.216 4.103 4.320 -0.002 0.000 0.251 213 A C 0.415 178.017 177.584 0.031 0.000 1.355 213 A CA 1.450 53.503 52.037 0.028 0.000 0.905 213 A CB -2.457 16.556 19.000 0.022 0.000 1.104 213 A HN 0.547 nan 8.150 nan 0.000 0.733 214 I N -3.355 117.236 120.570 0.035 0.000 3.516 214 I HA 0.951 5.120 4.170 -0.002 0.000 0.302 214 I C 0.175 176.316 176.117 0.040 0.000 1.143 214 I CA -1.286 60.036 61.300 0.036 0.000 1.003 214 I CB 1.780 39.801 38.000 0.036 0.000 1.347 214 I HN 0.557 nan 8.210 nan 0.000 0.486 215 I N -2.476 118.116 120.570 0.037 0.000 3.108 215 I HA 0.705 4.874 4.170 -0.002 0.000 0.312 215 I C -2.815 173.317 176.117 0.025 0.000 1.095 215 I CA -2.625 58.697 61.300 0.037 0.000 1.000 215 I CB 1.746 39.770 38.000 0.039 0.000 1.229 215 I HN 0.236 nan 8.210 nan 0.000 0.454 216 P HA 0.162 nan 4.420 nan 0.000 0.262 216 P C 0.328 177.631 177.300 0.004 0.000 1.199 216 P CA 0.190 63.295 63.100 0.009 0.000 0.763 216 P CB 0.718 32.417 31.700 -0.001 0.000 0.790 217 G N 2.439 111.241 108.800 0.002 0.000 3.324 217 G HA2 0.206 4.165 3.960 -0.002 0.000 0.251 217 G HA3 0.206 4.165 3.960 -0.002 0.000 0.251 217 G C 0.963 175.849 174.900 -0.023 0.000 1.072 217 G CA -0.064 45.032 45.100 -0.007 0.000 0.787 217 G HN 0.594 nan 8.290 nan 0.000 0.537 218 G N -0.477 108.310 108.800 -0.022 0.000 3.434 218 G HA2 0.429 4.388 3.960 -0.002 0.000 0.258 218 G HA3 0.429 4.388 3.960 -0.002 0.000 0.258 218 G C 1.061 175.948 174.900 -0.022 0.000 1.128 218 G CA 0.177 45.258 45.100 -0.032 0.000 0.792 218 G HN 1.192 nan 8.290 nan 0.000 0.539 219 G N -1.050 107.740 108.800 -0.018 0.000 2.184 219 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.206 219 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.206 219 G C 1.351 176.242 174.900 -0.015 0.000 0.995 219 G CA 0.434 45.524 45.100 -0.015 0.000 0.651 219 G HN 0.934 nan 8.290 nan 0.000 0.511 220 G N 0.782 109.574 108.800 -0.013 0.000 2.440 220 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.218 220 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.218 220 G C 1.971 176.854 174.900 -0.028 0.000 1.154 220 G CA 2.633 47.722 45.100 -0.018 0.000 0.767 220 G HN 1.556 nan 8.290 nan 0.000 0.552 221 T N -2.073 112.466 114.554 -0.025 0.000 2.977 221 T HA -0.046 4.304 4.350 -0.002 0.000 0.271 221 T C 2.113 176.794 174.700 -0.033 0.000 1.105 221 T CA 1.576 63.656 62.100 -0.033 0.000 1.116 221 T CB -0.031 68.826 68.868 -0.019 0.000 0.878 221 T HN 0.241 nan 8.240 nan 0.000 0.509 222 Q N 0.683 120.467 119.800 -0.025 0.000 2.287 222 Q HA 0.286 4.626 4.340 -0.002 0.000 0.201 222 Q C 2.608 178.593 176.000 -0.025 0.000 0.946 222 Q CA 0.692 56.481 55.803 -0.023 0.000 0.868 222 Q CB -0.105 28.623 28.738 -0.017 0.000 0.967 222 Q HN 0.552 nan 8.270 nan 0.000 0.516 223 R N 0.277 120.763 120.500 -0.023 0.000 2.093 223 R HA 0.023 4.362 4.340 -0.002 0.000 0.224 223 R C 2.291 178.574 176.300 -0.029 0.000 1.101 223 R CA 0.431 56.517 56.100 -0.022 0.000 0.979 223 R CB -0.295 29.995 30.300 -0.016 0.000 0.877 223 R HN 0.073 nan 8.270 nan 0.000 0.441 224 L N 1.996 123.198 121.223 -0.035 0.000 2.012 224 L HA -0.086 4.253 4.340 -0.002 0.000 0.210 224 L C -1.037 175.803 176.870 -0.049 0.000 1.073 224 L CA 2.022 56.836 54.840 -0.043 0.000 0.748 224 L CB -0.933 41.095 42.059 -0.051 0.000 0.891 224 L HN 0.005 nan 8.230 nan 0.000 0.431 225 P HA -0.142 nan 4.420 nan 0.000 0.217 225 P C 1.310 178.585 177.300 -0.041 0.000 1.150 225 P CA 1.595 64.662 63.100 -0.055 0.000 0.832 225 P CB -0.087 31.579 31.700 -0.057 0.000 0.787 226 R N -0.897 119.582 120.500 -0.034 0.000 2.235 226 R HA 0.104 4.443 4.340 -0.002 0.000 0.213 226 R C 2.021 178.304 176.300 -0.028 0.000 1.059 226 R CA 1.095 57.178 56.100 -0.028 0.000 0.997 226 R CB -0.482 29.804 30.300 -0.023 0.000 0.884 226 R HN 0.177 nan 8.270 nan 0.000 0.462 227 A N 0.982 123.783 122.820 -0.031 0.000 1.956 227 A HA 0.070 4.389 4.320 -0.002 0.000 0.212 227 A C 1.783 179.346 177.584 -0.035 0.000 1.188 227 A CA 0.497 52.515 52.037 -0.032 0.000 0.675 227 A CB 0.133 19.114 19.000 -0.032 0.000 0.845 227 A HN 0.367 nan 8.150 nan 0.000 0.455 228 I N -5.236 115.311 120.570 -0.038 0.000 4.225 228 I HA 0.573 4.743 4.170 -0.002 0.000 0.327 228 I C 0.582 176.676 176.117 -0.038 0.000 1.422 228 I CA 0.019 61.296 61.300 -0.039 0.000 1.150 228 I CB 0.382 38.356 38.000 -0.042 0.000 1.192 228 I HN 0.398 nan 8.210 nan 0.000 0.440 229 G N 1.668 110.445 108.800 -0.038 0.000 2.692 229 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.686 229 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.686 229 G C -0.073 174.799 174.900 -0.047 0.000 1.243 229 G CA -0.096 44.982 45.100 -0.036 0.000 0.782 229 G HN 0.138 nan 8.290 nan 0.000 0.625 230 M N 0.742 120.315 119.600 -0.044 0.000 2.117 230 M HA -0.114 4.365 4.480 -0.002 0.000 0.262 230 M C 2.917 179.174 176.300 -0.071 0.000 1.065 230 M CA 2.320 57.584 55.300 -0.059 0.000 1.114 230 M CB -0.533 32.043 32.600 -0.040 0.000 1.361 230 M HN 0.702 nan 8.290 nan 0.000 0.408 231 S N 0.805 116.479 115.700 -0.044 0.000 2.359 231 S HA -0.148 4.321 4.470 -0.002 0.000 0.223 231 S C 1.768 176.337 174.600 -0.052 0.000 1.039 231 S CA 1.375 59.555 58.200 -0.034 0.000 1.042 231 S CB -0.279 62.913 63.200 -0.013 0.000 0.915 231 S HN 0.377 nan 8.310 nan 0.000 0.439 232 L N 0.754 121.947 121.223 -0.051 0.000 2.056 232 L HA -0.039 4.300 4.340 -0.002 0.000 0.207 232 L C 2.848 179.666 176.870 -0.086 0.000 1.078 232 L CA 1.097 55.905 54.840 -0.054 0.000 0.749 232 L CB -0.659 41.375 42.059 -0.042 0.000 0.901 232 L HN 0.381 nan 8.230 nan 0.000 0.433 233 A N 0.286 123.044 122.820 -0.104 0.000 1.877 233 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 233 A C 2.329 179.771 177.584 -0.237 0.000 1.186 233 A CA 1.761 53.717 52.037 -0.136 0.000 0.620 233 A CB -0.358 18.571 19.000 -0.119 0.000 0.822 233 A HN 0.300 nan 8.150 nan 0.000 0.443 234 K N -0.678 119.530 120.400 -0.321 0.000 2.057 234 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 234 K C 2.152 178.399 176.600 -0.589 0.000 1.049 234 K CA 1.530 57.397 56.287 -0.700 0.000 0.931 234 K CB -0.146 31.977 32.500 -0.628 0.000 0.714 234 K HN 0.702 nan 8.250 nan 0.000 0.440 235 E N 1.103 121.181 120.200 -0.204 0.000 2.077 235 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 235 E C 1.946 178.528 176.600 -0.030 0.000 0.989 235 E CA 0.936 57.318 56.400 -0.030 0.000 0.800 235 E CB 0.039 29.742 29.700 0.006 0.000 0.746 235 E HN 0.218 nan 8.360 nan 0.000 0.452 236 L N 0.419 121.597 121.223 -0.075 0.000 2.093 236 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 236 L C 2.498 179.341 176.870 -0.044 0.000 1.085 236 L CA 0.802 55.615 54.840 -0.045 0.000 0.755 236 L CB -0.290 41.738 42.059 -0.051 0.000 0.904 236 L HN 0.255 nan 8.230 nan 0.000 0.435 237 I N -1.036 119.462 120.570 -0.121 0.000 2.286 237 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 237 I C 2.339 178.492 176.117 0.060 0.000 1.104 237 I CA 1.351 62.600 61.300 -0.084 0.000 1.397 237 I CB -0.212 37.679 38.000 -0.181 0.000 1.072 237 I HN 0.110 nan 8.210 nan 0.000 0.417 238 F N 0.718 120.670 119.950 0.002 0.000 2.186 238 F HA -0.203 4.323 4.527 -0.002 0.000 0.299 238 F C 2.705 178.507 175.800 0.003 0.000 1.090 238 F CA 1.023 59.025 58.000 0.003 0.000 1.307 238 F CB -0.187 38.814 39.000 0.002 0.000 1.019 238 F HN 0.172 nan 8.300 nan 0.000 0.489 239 S N -0.072 115.741 115.700 0.188 0.000 2.535 239 S HA 0.378 4.847 4.470 -0.002 0.000 0.214 239 S C 1.289 175.931 174.600 0.070 0.000 0.980 239 S CA 0.195 58.459 58.200 0.107 0.000 0.907 239 S CB 0.342 63.590 63.200 0.080 0.000 0.790 239 S HN 0.361 nan 8.310 nan 0.000 0.510 240 A N 1.112 123.971 122.820 0.065 0.000 2.799 240 A HA -0.260 4.059 4.320 -0.002 0.000 0.287 240 A C 0.554 178.156 177.584 0.030 0.000 1.484 240 A CA 1.121 53.185 52.037 0.043 0.000 0.813 240 A CB -2.412 16.616 19.000 0.047 0.000 1.009 240 A HN 0.745 nan 8.150 nan 0.000 0.545 241 R N -0.278 120.237 120.500 0.026 0.000 2.543 241 R HA 0.422 4.761 4.340 -0.002 0.000 0.277 241 R C -0.286 176.021 176.300 0.011 0.000 1.074 241 R CA 0.146 56.257 56.100 0.018 0.000 1.076 241 R CB 0.524 30.834 30.300 0.016 0.000 0.993 241 R HN 0.320 nan 8.270 nan 0.000 0.459 242 V N 6.686 126.606 119.914 0.011 0.000 2.370 242 V HA 0.310 4.429 4.120 -0.002 0.000 0.283 242 V C 0.132 176.228 176.094 0.004 0.000 1.023 242 V CA -0.593 61.712 62.300 0.008 0.000 0.857 242 V CB 1.253 33.083 31.823 0.012 0.000 0.985 242 V HN 0.630 nan 8.190 nan 0.000 0.443 243 L N 4.182 125.404 121.223 -0.002 0.000 2.334 243 L HA 0.636 4.975 4.340 -0.002 0.000 0.272 243 L C -0.110 176.756 176.870 -0.007 0.000 1.020 243 L CA -0.880 53.956 54.840 -0.005 0.000 0.812 243 L CB 1.837 43.889 42.059 -0.012 0.000 1.264 243 L HN 0.718 nan 8.230 nan 0.000 0.439 244 D N 0.358 120.755 120.400 -0.007 0.000 2.432 244 D HA 0.237 4.876 4.640 -0.002 0.000 0.258 244 D C 1.139 177.431 176.300 -0.013 0.000 1.146 244 D CA -0.333 53.663 54.000 -0.007 0.000 1.015 244 D CB 0.950 41.749 40.800 -0.003 0.000 1.107 244 D HN 0.542 nan 8.370 nan 0.000 0.529 245 G N 0.071 108.863 108.800 -0.014 0.000 2.529 245 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.219 245 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.219 245 G C 1.250 176.140 174.900 -0.016 0.000 1.177 245 G CA 1.155 46.244 45.100 -0.019 0.000 0.773 245 G HN 0.553 nan 8.290 nan 0.000 0.573 246 K N 0.436 120.830 120.400 -0.010 0.000 2.044 246 K HA -0.128 4.191 4.320 -0.002 0.000 0.210 246 K C 2.509 179.102 176.600 -0.013 0.000 1.049 246 K CA 1.647 57.928 56.287 -0.009 0.000 0.927 246 K CB -0.216 32.281 32.500 -0.005 0.000 0.713 246 K HN 0.466 nan 8.250 nan 0.000 0.443 247 E N 0.542 120.735 120.200 -0.012 0.000 2.072 247 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 247 E C 2.116 178.703 176.600 -0.020 0.000 0.985 247 E CA 0.936 57.327 56.400 -0.014 0.000 0.801 247 E CB -0.137 29.557 29.700 -0.010 0.000 0.750 247 E HN 0.338 nan 8.360 nan 0.000 0.452 248 A N 1.816 124.622 122.820 -0.024 0.000 1.908 248 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 248 A C 2.107 179.669 177.584 -0.037 0.000 1.181 248 A CA 1.941 53.959 52.037 -0.033 0.000 0.627 248 A CB -0.372 18.605 19.000 -0.039 0.000 0.818 248 A HN 0.032 nan 8.150 nan 0.000 0.445 249 K N 0.358 120.737 120.400 -0.035 0.000 2.057 249 K HA 0.018 4.337 4.320 -0.002 0.000 0.207 249 K C 1.940 178.517 176.600 -0.038 0.000 1.049 249 K CA 1.741 58.003 56.287 -0.041 0.000 0.931 249 K CB -0.674 31.808 32.500 -0.032 0.000 0.714 249 K HN 0.311 nan 8.250 nan 0.000 0.440 250 A N 0.291 123.094 122.820 -0.028 0.000 1.978 250 A HA -0.099 4.221 4.320 -0.002 0.000 0.220 250 A C 1.934 179.502 177.584 -0.027 0.000 1.170 250 A CA 1.878 53.900 52.037 -0.024 0.000 0.636 250 A CB -0.711 18.278 19.000 -0.017 0.000 0.810 250 A HN 0.336 nan 8.150 nan 0.000 0.448 251 V N -3.938 115.959 119.914 -0.029 0.000 3.514 251 V HA 0.549 4.668 4.120 -0.002 0.000 0.301 251 V C 1.245 177.317 176.094 -0.037 0.000 1.346 251 V CA 0.522 62.804 62.300 -0.030 0.000 1.156 251 V CB -0.911 30.895 31.823 -0.029 0.000 1.029 251 V HN 1.437 nan 8.190 nan 0.000 0.428 252 G N 0.947 109.721 108.800 -0.043 0.000 2.166 252 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.260 252 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.260 252 G C 0.518 175.386 174.900 -0.053 0.000 0.986 252 G CA 0.706 45.775 45.100 -0.052 0.000 0.683 252 G HN 0.747 nan 8.290 nan 0.000 0.527 253 L N 0.607 121.800 121.223 -0.050 0.000 2.131 253 L HA 0.352 4.691 4.340 -0.002 0.000 0.210 253 L C 1.539 178.374 176.870 -0.058 0.000 1.092 253 L CA 2.086 56.896 54.840 -0.050 0.000 0.759 253 L CB -0.063 41.968 42.059 -0.047 0.000 0.903 253 L HN 0.682 nan 8.230 nan 0.000 0.435 254 I N -6.102 114.429 120.570 -0.065 0.000 3.002 254 I HA 0.408 4.577 4.170 -0.002 0.000 0.310 254 I C 0.517 176.571 176.117 -0.105 0.000 1.087 254 I CA -0.579 60.678 61.300 -0.073 0.000 1.017 254 I CB 1.812 39.773 38.000 -0.064 0.000 1.226 254 I HN -0.302 nan 8.210 nan 0.000 0.443 255 S N -0.207 115.407 115.700 -0.144 0.000 2.497 255 S HA 0.278 4.747 4.470 -0.002 0.000 0.218 255 S C -0.029 174.202 174.600 -0.614 0.000 1.023 255 S CA 0.186 58.184 58.200 -0.337 0.000 0.913 255 S CB -0.139 62.858 63.200 -0.338 0.000 0.800 255 S HN 0.598 nan 8.310 nan 0.000 0.505 256 H N -0.231 118.824 119.070 -0.025 0.000 2.947 256 H HA 0.484 5.039 4.556 -0.001 0.000 0.354 256 H C -1.421 173.888 175.328 -0.031 0.000 1.085 256 H CA -0.436 55.596 56.048 -0.027 0.000 1.253 256 H CB 1.632 31.376 29.762 -0.031 0.000 1.757 256 H HN 0.032 nan 8.280 nan 0.000 0.523 257 V N 4.989 124.953 119.914 0.084 0.000 2.495 257 V HA 0.527 4.646 4.120 -0.002 0.000 0.298 257 V C -1.277 174.838 176.094 0.035 0.000 1.031 257 V CA -0.518 61.804 62.300 0.036 0.000 0.871 257 V CB 1.415 33.244 31.823 0.011 0.000 0.988 257 V HN 0.487 nan 8.190 nan 0.000 0.432 258 L N 4.511 125.746 121.223 0.020 0.000 2.381 258 L HA 0.627 4.966 4.340 -0.002 0.000 0.268 258 L C -0.304 176.571 176.870 0.008 0.000 0.997 258 L CA -0.621 54.226 54.840 0.011 0.000 0.818 258 L CB 1.818 43.878 42.059 0.003 0.000 1.310 258 L HN 0.603 nan 8.230 nan 0.000 0.416 259 E N 1.310 121.514 120.200 0.006 0.000 2.344 259 E HA 0.129 4.478 4.350 -0.002 0.000 0.270 259 E C -0.519 176.086 176.600 0.008 0.000 1.021 259 E CA -0.154 56.250 56.400 0.006 0.000 0.887 259 E CB 0.695 30.398 29.700 0.005 0.000 0.997 259 E HN 0.386 nan 8.360 nan 0.000 0.429 260 Q N 2.855 122.661 119.800 0.011 0.000 2.395 260 Q HA 0.094 4.433 4.340 -0.002 0.000 0.271 260 Q C -0.609 175.399 176.000 0.014 0.000 1.026 260 Q CA 0.029 55.841 55.803 0.015 0.000 0.900 260 Q CB 0.426 29.173 28.738 0.016 0.000 1.266 260 Q HN 0.627 nan 8.270 nan 0.000 0.430 261 N N 0.867 119.578 118.700 0.018 0.000 2.604 261 N HA 0.102 4.841 4.740 -0.002 0.000 0.297 261 N C 0.300 175.820 175.510 0.017 0.000 1.266 261 N CA -0.412 52.648 53.050 0.016 0.000 0.961 261 N CB 0.180 38.677 38.487 0.018 0.000 1.166 261 N HN 0.679 nan 8.380 nan 0.000 0.601 262 Q N -0.857 118.952 119.800 0.015 0.000 2.124 262 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 262 Q C 0.655 176.664 176.000 0.015 0.000 0.977 262 Q CA 1.382 57.193 55.803 0.013 0.000 0.850 262 Q CB 0.050 28.794 28.738 0.011 0.000 0.901 262 Q HN 0.738 nan 8.270 nan 0.000 0.429 263 E N -1.249 118.963 120.200 0.019 0.000 2.435 263 E HA 0.011 4.360 4.350 -0.002 0.000 0.195 263 E C 1.101 177.714 176.600 0.023 0.000 1.029 263 E CA 0.879 57.291 56.400 0.020 0.000 0.865 263 E CB 0.066 29.781 29.700 0.025 0.000 0.833 263 E HN 0.449 nan 8.360 nan 0.000 0.510 264 G N 2.960 111.776 108.800 0.027 0.000 2.143 264 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.248 264 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.248 264 G C 0.048 174.975 174.900 0.045 0.000 0.991 264 G CA 0.523 45.641 45.100 0.030 0.000 0.689 264 G HN 0.483 nan 8.290 nan 0.000 0.522 265 D N -1.062 119.375 120.400 0.062 0.000 2.623 265 D HA 0.593 5.232 4.640 -0.002 0.000 0.252 265 D C 1.649 178.025 176.300 0.127 0.000 1.294 265 D CA 0.819 54.885 54.000 0.110 0.000 0.824 265 D CB -0.122 40.757 40.800 0.133 0.000 1.070 265 D HN 0.553 nan 8.370 nan 0.000 0.487 266 A N 0.911 123.774 122.820 0.072 0.000 1.908 266 A HA 0.006 4.325 4.320 -0.002 0.000 0.218 266 A C 2.342 179.947 177.584 0.036 0.000 1.181 266 A CA 2.063 54.126 52.037 0.043 0.000 0.627 266 A CB -0.749 18.265 19.000 0.024 0.000 0.818 266 A HN 0.416 nan 8.150 nan 0.000 0.445 267 A N -1.536 121.317 122.820 0.054 0.000 1.873 267 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 267 A C 2.152 179.771 177.584 0.058 0.000 1.186 267 A CA 1.665 53.726 52.037 0.039 0.000 0.616 267 A CB -0.880 18.142 19.000 0.036 0.000 0.823 267 A HN 0.751 nan 8.150 nan 0.000 0.442 268 Y N 0.793 121.090 120.300 -0.005 0.000 2.128 268 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 268 Y C 2.459 178.344 175.900 -0.025 0.000 1.154 268 Y CA 2.110 60.208 58.100 -0.003 0.000 1.149 268 Y CB -0.207 38.260 38.460 0.012 0.000 0.976 268 Y HN 0.170 nan 8.280 nan 0.000 0.505 269 R N 0.578 121.021 120.500 -0.095 0.000 2.091 269 R HA -0.182 4.157 4.340 -0.002 0.000 0.238 269 R C 2.186 178.351 176.300 -0.225 0.000 1.136 269 R CA 1.760 57.746 56.100 -0.190 0.000 0.959 269 R CB -0.781 29.486 30.300 -0.054 0.000 0.856 269 R HN 0.266 nan 8.270 nan 0.000 0.437 270 K N 0.893 121.197 120.400 -0.160 0.000 2.097 270 K HA 0.003 4.322 4.320 -0.002 0.000 0.205 270 K C 1.857 178.319 176.600 -0.230 0.000 1.050 270 K CA 1.595 57.774 56.287 -0.181 0.000 0.938 270 K CB -0.420 31.998 32.500 -0.137 0.000 0.718 270 K HN 0.117 nan 8.250 nan 0.000 0.442 271 A N 0.853 123.543 122.820 -0.218 0.000 1.902 271 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 271 A C 2.274 179.672 177.584 -0.310 0.000 1.181 271 A CA 1.517 53.421 52.037 -0.221 0.000 0.623 271 A CB -0.707 18.212 19.000 -0.134 0.000 0.818 271 A HN 0.384 nan 8.150 nan 0.000 0.443 272 L N -0.723 120.245 121.223 -0.424 0.000 2.093 272 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 272 L C 2.251 178.945 176.870 -0.293 0.000 1.085 272 L CA 2.253 56.855 54.840 -0.398 0.000 0.755 272 L CB -0.346 41.403 42.059 -0.517 0.000 0.904 272 L HN 0.495 nan 8.230 nan 0.000 0.435 273 D N -0.546 119.689 120.400 -0.277 0.000 2.117 273 D HA -0.212 4.427 4.640 -0.002 0.000 0.198 273 D C 2.075 178.200 176.300 -0.291 0.000 0.982 273 D CA 0.793 54.653 54.000 -0.233 0.000 0.828 273 D CB 0.120 40.800 40.800 -0.200 0.000 0.967 273 D HN 0.109 nan 8.370 nan 0.000 0.464 274 L N 0.419 121.422 121.223 -0.366 0.000 2.046 274 L HA 0.005 4.345 4.340 -0.002 0.000 0.208 274 L C 2.204 178.542 176.870 -0.887 0.000 1.077 274 L CA 1.886 56.402 54.840 -0.541 0.000 0.747 274 L CB -0.946 40.830 42.059 -0.471 0.000 0.896 274 L HN 0.098 nan 8.230 nan 0.000 0.432 275 A N -0.788 121.649 122.820 -0.639 0.000 1.933 275 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 275 A C 2.397 179.800 177.584 -0.302 0.000 1.175 275 A CA 1.675 53.401 52.037 -0.518 0.000 0.628 275 A CB -0.509 18.347 19.000 -0.239 0.000 0.814 275 A HN 0.455 nan 8.150 nan 0.000 0.444 276 R N -0.707 119.652 120.500 -0.234 0.000 2.148 276 R HA -0.097 4.242 4.340 -0.002 0.000 0.227 276 R C 2.051 178.304 176.300 -0.079 0.000 1.103 276 R CA 1.246 57.276 56.100 -0.116 0.000 0.983 276 R CB -0.172 30.065 30.300 -0.104 0.000 0.874 276 R HN 0.771 nan 8.270 nan 0.000 0.451 277 E N 0.143 120.250 120.200 -0.155 0.000 2.347 277 E HA -0.099 4.250 4.350 -0.002 0.000 0.196 277 E C 1.123 177.837 176.600 0.191 0.000 1.008 277 E CA 0.647 57.027 56.400 -0.034 0.000 0.852 277 E CB 0.134 29.780 29.700 -0.090 0.000 0.783 277 E HN 0.393 nan 8.360 nan 0.000 0.505 278 F N -0.110 119.838 119.950 -0.004 0.000 2.374 278 F HA 0.016 4.542 4.527 -0.002 0.000 0.291 278 F C 2.056 177.866 175.800 0.017 0.000 1.084 278 F CA -0.289 57.715 58.000 0.006 0.000 1.413 278 F CB 0.079 39.079 39.000 0.000 0.000 1.099 278 F HN -0.018 nan 8.300 nan 0.000 0.534 279 L N 0.794 122.137 121.223 0.201 0.000 2.054 279 L HA -0.247 4.092 4.340 -0.002 0.000 0.220 279 L C -0.639 176.305 176.870 0.123 0.000 1.081 279 L CA 1.785 56.701 54.840 0.127 0.000 0.780 279 L CB -2.153 39.949 42.059 0.071 0.000 0.893 279 L HN 0.104 nan 8.230 nan 0.000 0.438 280 P HA -0.080 nan 4.420 nan 0.000 0.226 280 P C 0.337 177.770 177.300 0.223 0.000 1.153 280 P CA 0.586 63.762 63.100 0.127 0.000 0.777 280 P CB 0.092 31.844 31.700 0.086 0.000 0.794 281 Q N -0.062 119.851 119.800 0.188 0.000 2.417 281 Q HA 0.445 4.784 4.340 -0.002 0.000 0.241 281 Q C 0.970 177.031 176.000 0.101 0.000 1.008 281 Q CA 0.156 56.055 55.803 0.161 0.000 0.901 281 Q CB -0.284 28.487 28.738 0.054 0.000 1.259 281 Q HN 0.032 nan 8.270 nan 0.000 0.489 282 G N 2.196 110.881 108.800 -0.191 0.000 2.307 282 G HA2 0.138 4.098 3.960 -0.002 0.000 0.271 282 G HA3 0.138 4.098 3.960 -0.002 0.000 0.271 282 G C -1.802 172.976 174.900 -0.203 0.000 1.191 282 G CA -0.904 43.911 45.100 -0.475 0.000 1.024 282 G HN 0.503 nan 8.290 nan 0.000 0.441 283 P HA -0.169 nan 4.420 nan 0.000 0.216 283 P C 2.059 179.310 177.300 -0.081 0.000 1.154 283 P CA 0.673 63.740 63.100 -0.054 0.000 0.865 283 P CB 0.221 31.915 31.700 -0.011 0.000 0.789 284 V N -0.142 119.706 119.914 -0.111 0.000 2.358 284 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 284 V C 2.473 178.491 176.094 -0.126 0.000 1.047 284 V CA 2.123 64.359 62.300 -0.106 0.000 1.035 284 V CB -1.811 29.943 31.823 -0.114 0.000 0.658 284 V HN 0.103 nan 8.190 nan 0.000 0.452 285 A N -0.283 122.435 122.820 -0.171 0.000 1.933 285 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 285 A C 2.252 179.758 177.584 -0.131 0.000 1.175 285 A CA 1.941 53.876 52.037 -0.171 0.000 0.628 285 A CB -0.442 18.429 19.000 -0.215 0.000 0.814 285 A HN 0.397 nan 8.150 nan 0.000 0.444 286 M N -0.521 119.005 119.600 -0.123 0.000 2.086 286 M HA -0.121 4.358 4.480 -0.002 0.000 0.261 286 M C 2.251 178.493 176.300 -0.096 0.000 1.067 286 M CA 1.553 56.783 55.300 -0.116 0.000 1.116 286 M CB -1.241 31.296 32.600 -0.105 0.000 1.348 286 M HN 0.423 nan 8.290 nan 0.000 0.407 287 R N 0.145 120.599 120.500 -0.077 0.000 2.080 287 R HA -0.136 4.203 4.340 -0.002 0.000 0.236 287 R C 2.213 178.479 176.300 -0.057 0.000 1.137 287 R CA 1.994 58.059 56.100 -0.058 0.000 0.943 287 R CB -0.993 29.279 30.300 -0.046 0.000 0.846 287 R HN 0.460 nan 8.270 nan 0.000 0.431 288 V N -1.578 118.298 119.914 -0.063 0.000 2.626 288 V HA -0.068 4.051 4.120 -0.002 0.000 0.252 288 V C 2.227 178.293 176.094 -0.048 0.000 1.067 288 V CA 1.678 63.946 62.300 -0.053 0.000 1.081 288 V CB -0.839 30.948 31.823 -0.061 0.000 0.686 288 V HN 0.282 nan 8.190 nan 0.000 0.468 289 A N 0.810 123.592 122.820 -0.062 0.000 1.873 289 A HA -0.178 4.141 4.320 -0.002 0.000 0.215 289 A C 2.404 179.955 177.584 -0.055 0.000 1.186 289 A CA 2.138 54.141 52.037 -0.057 0.000 0.616 289 A CB -0.614 18.338 19.000 -0.079 0.000 0.823 289 A HN 0.617 nan 8.150 nan 0.000 0.442 290 K N -0.789 119.572 120.400 -0.064 0.000 2.057 290 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 290 K C 1.895 178.472 176.600 -0.038 0.000 1.049 290 K CA 1.467 57.720 56.287 -0.056 0.000 0.931 290 K CB -0.303 32.163 32.500 -0.058 0.000 0.714 290 K HN 0.298 nan 8.250 nan 0.000 0.440 291 L N 1.021 122.224 121.223 -0.034 0.000 1.989 291 L HA -0.158 4.181 4.340 -0.002 0.000 0.211 291 L C 2.307 179.165 176.870 -0.020 0.000 1.071 291 L CA 2.169 56.994 54.840 -0.024 0.000 0.749 291 L CB -0.727 41.318 42.059 -0.023 0.000 0.890 291 L HN 0.283 nan 8.230 nan 0.000 0.431 292 A N -0.621 122.188 122.820 -0.019 0.000 1.902 292 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 292 A C 2.273 179.848 177.584 -0.015 0.000 1.181 292 A CA 2.144 54.173 52.037 -0.012 0.000 0.623 292 A CB -0.848 18.149 19.000 -0.004 0.000 0.818 292 A HN 0.505 nan 8.150 nan 0.000 0.443 293 I N -0.453 120.104 120.570 -0.022 0.000 2.202 293 I HA -0.222 3.947 4.170 -0.002 0.000 0.242 293 I C 2.276 178.381 176.117 -0.020 0.000 1.091 293 I CA 1.228 62.514 61.300 -0.023 0.000 1.368 293 I CB -0.445 37.537 38.000 -0.031 0.000 1.058 293 I HN 0.277 nan 8.210 nan 0.000 0.410 294 N N 0.752 119.439 118.700 -0.021 0.000 2.058 294 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 294 N C 1.859 177.361 175.510 -0.014 0.000 1.037 294 N CA 1.417 54.457 53.050 -0.017 0.000 0.848 294 N CB -0.274 38.203 38.487 -0.017 0.000 1.021 294 N HN 0.420 nan 8.380 nan 0.000 0.422 295 Q N -0.526 119.266 119.800 -0.013 0.000 2.083 295 Q HA 0.050 4.389 4.340 -0.002 0.000 0.198 295 Q C 2.161 178.155 176.000 -0.011 0.000 0.969 295 Q CA 1.176 56.972 55.803 -0.011 0.000 0.838 295 Q CB -0.322 28.410 28.738 -0.010 0.000 0.900 295 Q HN 0.391 nan 8.270 nan 0.000 0.436 296 G N 1.317 110.111 108.800 -0.011 0.000 2.469 296 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 296 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 296 G C 1.394 176.287 174.900 -0.012 0.000 1.136 296 G CA 0.730 45.824 45.100 -0.011 0.000 0.759 296 G HN 0.161 nan 8.290 nan 0.000 0.562 297 M N 0.536 120.128 119.600 -0.013 0.000 2.557 297 M HA 0.100 4.579 4.480 -0.002 0.000 0.259 297 M C 1.739 178.032 176.300 -0.012 0.000 1.086 297 M CA 0.620 55.912 55.300 -0.013 0.000 1.096 297 M CB -0.258 32.334 32.600 -0.014 0.000 1.424 297 M HN 0.152 nan 8.290 nan 0.000 0.488 298 E N 0.448 120.642 120.200 -0.011 0.000 2.447 298 E HA 0.097 4.446 4.350 -0.002 0.000 0.195 298 E C 0.795 177.389 176.600 -0.009 0.000 1.028 298 E CA 0.207 56.601 56.400 -0.010 0.000 0.876 298 E CB 0.317 30.012 29.700 -0.009 0.000 0.885 298 E HN 0.400 nan 8.360 nan 0.000 0.500 299 V N -1.034 118.875 119.914 -0.009 0.000 3.158 299 V HA 0.384 4.503 4.120 -0.002 0.000 0.315 299 V C 0.011 176.100 176.094 -0.009 0.000 1.148 299 V CA -1.306 60.989 62.300 -0.008 0.000 1.042 299 V CB 1.762 33.581 31.823 -0.008 0.000 1.101 299 V HN -0.025 nan 8.190 nan 0.000 0.448 300 D N 0.634 121.029 120.400 -0.008 0.000 2.368 300 D HA -0.013 4.626 4.640 -0.002 0.000 0.240 300 D C 1.102 177.396 176.300 -0.010 0.000 1.169 300 D CA -0.393 53.602 54.000 -0.009 0.000 0.906 300 D CB 1.465 42.260 40.800 -0.008 0.000 1.187 300 D HN 0.529 nan 8.370 nan 0.000 0.435 301 L N 2.459 123.676 121.223 -0.011 0.000 2.013 301 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 301 L C 2.287 179.149 176.870 -0.013 0.000 1.073 301 L CA 1.554 56.387 54.840 -0.012 0.000 0.753 301 L CB -0.690 41.361 42.059 -0.013 0.000 0.890 301 L HN 0.495 nan 8.230 nan 0.000 0.432 302 V N -0.792 119.114 119.914 -0.012 0.000 2.287 302 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 302 V C 2.451 178.538 176.094 -0.012 0.000 1.053 302 V CA 2.327 64.619 62.300 -0.013 0.000 1.027 302 V CB -1.186 30.631 31.823 -0.011 0.000 0.646 302 V HN 0.560 nan 8.190 nan 0.000 0.447 303 T N 0.198 114.746 114.554 -0.010 0.000 2.821 303 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 303 T C 1.898 176.593 174.700 -0.009 0.000 1.046 303 T CA 1.379 63.473 62.100 -0.009 0.000 1.139 303 T CB -0.582 68.282 68.868 -0.008 0.000 0.871 303 T HN 0.633 nan 8.240 nan 0.000 0.454 304 G N 1.389 110.183 108.800 -0.010 0.000 2.422 304 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.218 304 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.218 304 G C 1.466 176.359 174.900 -0.011 0.000 1.146 304 G CA 0.381 45.475 45.100 -0.010 0.000 0.769 304 G HN 0.439 nan 8.290 nan 0.000 0.547 305 L N 0.487 121.701 121.223 -0.014 0.000 2.093 305 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 305 L C 3.372 180.232 176.870 -0.016 0.000 1.085 305 L CA 0.936 55.765 54.840 -0.019 0.000 0.755 305 L CB -0.398 41.647 42.059 -0.023 0.000 0.904 305 L HN 0.310 nan 8.230 nan 0.000 0.435 306 A N 0.275 123.088 122.820 -0.012 0.000 1.930 306 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 306 A C 2.207 179.790 177.584 -0.002 0.000 1.175 306 A CA 1.260 53.291 52.037 -0.009 0.000 0.627 306 A CB -0.543 18.452 19.000 -0.008 0.000 0.815 306 A HN 0.336 nan 8.150 nan 0.000 0.443 307 I N -0.599 119.970 120.570 -0.002 0.000 2.315 307 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 307 I C 2.552 178.675 176.117 0.010 0.000 1.117 307 I CA 1.720 63.021 61.300 0.002 0.000 1.404 307 I CB -0.278 37.721 38.000 -0.002 0.000 1.071 307 I HN 0.556 nan 8.210 nan 0.000 0.419 308 E N 1.237 121.442 120.200 0.008 0.000 2.077 308 E HA -0.305 4.044 4.350 -0.002 0.000 0.193 308 E C 2.100 178.729 176.600 0.049 0.000 0.989 308 E CA 1.495 57.909 56.400 0.023 0.000 0.800 308 E CB -0.039 29.665 29.700 0.005 0.000 0.746 308 E HN 0.474 nan 8.360 nan 0.000 0.452 309 E N 0.097 120.310 120.200 0.022 0.000 2.058 309 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 309 E C 1.975 178.618 176.600 0.072 0.000 0.997 309 E CA 1.250 57.669 56.400 0.032 0.000 0.801 309 E CB -0.230 29.469 29.700 -0.002 0.000 0.746 309 E HN 0.335 nan 8.360 nan 0.000 0.450 310 A N 0.462 123.307 122.820 0.042 0.000 1.940 310 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 310 A C 2.477 180.084 177.584 0.039 0.000 1.176 310 A CA 1.523 53.581 52.037 0.034 0.000 0.631 310 A CB -0.897 18.112 19.000 0.016 0.000 0.814 310 A HN 0.549 nan 8.150 nan 0.000 0.446 311 C N -2.702 116.624 119.300 0.042 0.000 2.457 311 C HA -0.024 4.435 4.460 -0.002 0.000 0.278 311 C C 2.457 177.468 174.990 0.034 0.000 1.309 311 C CA 0.887 59.920 59.018 0.024 0.000 1.735 311 C CB -1.524 26.226 27.740 0.016 0.000 1.992 311 C HN 0.721 nan 8.230 nan 0.000 0.493 312 Y N 2.042 122.321 120.300 -0.035 0.000 2.224 312 Y HA -0.095 4.454 4.550 -0.001 0.000 0.289 312 Y C 2.489 178.368 175.900 -0.035 0.000 1.146 312 Y CA 1.493 59.569 58.100 -0.038 0.000 1.182 312 Y CB -0.413 38.026 38.460 -0.035 0.000 0.983 312 Y HN 0.238 nan 8.280 nan 0.000 0.524 313 A N 0.001 122.903 122.820 0.138 0.000 1.978 313 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 313 A C 2.083 179.651 177.584 -0.026 0.000 1.170 313 A CA 1.856 53.932 52.037 0.066 0.000 0.636 313 A CB -0.647 18.389 19.000 0.060 0.000 0.810 313 A HN 0.648 nan 8.150 nan 0.000 0.448 314 Q N -0.782 118.990 119.800 -0.047 0.000 2.226 314 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 314 Q C 2.253 178.183 176.000 -0.116 0.000 0.975 314 Q CA 1.882 57.644 55.803 -0.068 0.000 0.866 314 Q CB -0.326 28.376 28.738 -0.061 0.000 0.915 314 Q HN 0.934 nan 8.270 nan 0.000 0.440 315 T N -1.798 112.637 114.554 -0.198 0.000 3.014 315 T HA 0.013 4.362 4.350 -0.002 0.000 0.263 315 T C 1.882 176.451 174.700 -0.218 0.000 1.078 315 T CA 0.198 62.146 62.100 -0.254 0.000 1.135 315 T CB -0.249 68.375 68.868 -0.406 0.000 0.895 315 T HN 0.120 nan 8.240 nan 0.000 0.480 316 I N 2.529 122.983 120.570 -0.194 0.000 2.118 316 I HA -0.068 4.101 4.170 -0.002 0.000 0.241 316 I C -0.507 175.573 176.117 -0.062 0.000 1.070 316 I CA 1.280 62.517 61.300 -0.105 0.000 1.327 316 I CB -1.092 36.892 38.000 -0.027 0.000 1.034 316 I HN 0.285 nan 8.210 nan 0.000 0.405 317 P HA 0.062 nan 4.420 nan 0.000 0.249 317 P C -0.172 177.106 177.300 -0.036 0.000 1.544 317 P CA 0.330 63.410 63.100 -0.032 0.000 0.932 317 P CB -0.636 31.051 31.700 -0.021 0.000 1.524 318 T N -3.229 111.292 114.554 -0.054 0.000 2.928 318 T HA 0.347 4.696 4.350 -0.002 0.000 0.284 318 T C 1.228 175.913 174.700 -0.026 0.000 1.008 318 T CA -0.718 61.353 62.100 -0.049 0.000 1.057 318 T CB 2.037 70.856 68.868 -0.083 0.000 1.018 318 T HN -0.126 nan 8.240 nan 0.000 0.493 319 K N 0.588 120.985 120.400 -0.005 0.000 2.097 319 K HA -0.092 4.228 4.320 -0.002 0.000 0.205 319 K C 1.612 178.240 176.600 0.047 0.000 1.050 319 K CA 1.254 57.553 56.287 0.022 0.000 0.938 319 K CB -0.158 32.360 32.500 0.031 0.000 0.718 319 K HN 0.570 nan 8.250 nan 0.000 0.442 320 D N 0.829 121.252 120.400 0.038 0.000 2.133 320 D HA -0.201 4.438 4.640 -0.002 0.000 0.195 320 D C 1.863 178.192 176.300 0.048 0.000 0.997 320 D CA 1.134 55.182 54.000 0.079 0.000 0.840 320 D CB -0.140 40.578 40.800 -0.136 0.000 0.947 320 D HN 0.163 nan 8.370 nan 0.000 0.452 321 R N 0.353 120.821 120.500 -0.052 0.000 2.105 321 R HA -0.094 4.245 4.340 -0.002 0.000 0.239 321 R C 2.423 178.742 176.300 0.032 0.000 1.135 321 R CA 0.798 56.869 56.100 -0.049 0.000 0.967 321 R CB -0.225 30.019 30.300 -0.093 0.000 0.861 321 R HN 0.207 nan 8.270 nan 0.000 0.442 322 L N 0.352 121.600 121.223 0.042 0.000 2.056 322 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 322 L C 2.569 179.494 176.870 0.092 0.000 1.078 322 L CA 1.375 56.249 54.840 0.057 0.000 0.749 322 L CB -0.584 41.500 42.059 0.042 0.000 0.901 322 L HN 0.241 nan 8.230 nan 0.000 0.433 323 E N 1.050 121.325 120.200 0.125 0.000 2.118 323 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 323 E C 2.050 178.750 176.600 0.167 0.000 0.992 323 E CA 1.610 58.091 56.400 0.136 0.000 0.804 323 E CB -0.492 29.310 29.700 0.169 0.000 0.741 323 E HN 0.330 nan 8.360 nan 0.000 0.458 324 G N 0.739 109.708 108.800 0.282 0.000 2.440 324 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 324 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 324 G C 1.661 176.661 174.900 0.167 0.000 1.154 324 G CA 1.055 46.319 45.100 0.274 0.000 0.767 324 G HN 0.335 nan 8.290 nan 0.000 0.552 325 L N -0.541 120.762 121.223 0.134 0.000 2.072 325 L HA 0.042 4.381 4.340 -0.002 0.000 0.205 325 L C 2.682 179.663 176.870 0.186 0.000 1.079 325 L CA 0.322 55.253 54.840 0.152 0.000 0.752 325 L CB -0.412 41.709 42.059 0.103 0.000 0.906 325 L HN 0.203 nan 8.230 nan 0.000 0.436 326 L N 0.392 121.689 121.223 0.123 0.000 2.017 326 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 326 L C 2.652 179.571 176.870 0.081 0.000 1.073 326 L CA 2.025 56.917 54.840 0.087 0.000 0.745 326 L CB -0.713 41.380 42.059 0.057 0.000 0.894 326 L HN 0.152 nan 8.230 nan 0.000 0.432 327 A N -1.268 121.602 122.820 0.082 0.000 1.978 327 A HA -0.266 4.053 4.320 -0.002 0.000 0.220 327 A C 2.230 179.881 177.584 0.112 0.000 1.170 327 A CA 1.817 53.887 52.037 0.056 0.000 0.636 327 A CB -1.091 17.914 19.000 0.009 0.000 0.810 327 A HN 0.548 nan 8.150 nan 0.000 0.448 328 F N 0.669 120.622 119.950 0.005 0.000 2.163 328 F HA -0.062 4.465 4.527 -0.001 0.000 0.297 328 F C 2.133 177.937 175.800 0.007 0.000 1.094 328 F CA 1.935 59.942 58.000 0.010 0.000 1.290 328 F CB -0.238 38.776 39.000 0.023 0.000 1.017 328 F HN 0.232 nan 8.300 nan 0.000 0.483 329 K N 0.511 120.901 120.400 -0.017 0.000 2.097 329 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 329 K C 1.292 177.814 176.600 -0.129 0.000 1.049 329 K CA 1.912 58.128 56.287 -0.119 0.000 0.933 329 K CB -0.267 32.232 32.500 -0.002 0.000 0.717 329 K HN 0.410 nan 8.250 nan 0.000 0.442 330 E N 0.698 120.857 120.200 -0.069 0.000 2.437 330 E HA 0.013 4.362 4.350 -0.002 0.000 0.189 330 E C -0.628 175.929 176.600 -0.072 0.000 1.054 330 E CA -0.075 56.289 56.400 -0.060 0.000 0.874 330 E CB 0.270 29.953 29.700 -0.028 0.000 1.011 330 E HN 0.201 nan 8.360 nan 0.000 0.474 331 K N 1.426 121.758 120.400 -0.114 0.000 3.078 331 K HA -0.267 4.052 4.320 -0.002 0.000 0.261 331 K C -0.211 176.366 176.600 -0.039 0.000 0.947 331 K CA 0.754 56.982 56.287 -0.099 0.000 0.702 331 K CB -1.548 30.881 32.500 -0.118 0.000 1.318 331 K HN 0.343 nan 8.250 nan 0.000 0.473 332 R N -1.333 119.155 120.500 -0.019 0.000 2.873 332 R HA 0.604 4.943 4.340 -0.002 0.000 0.264 332 R C -3.024 173.268 176.300 -0.014 0.000 1.026 332 R CA -2.445 53.644 56.100 -0.018 0.000 1.002 332 R CB 0.653 30.938 30.300 -0.025 0.000 1.174 332 R HN -0.263 nan 8.270 nan 0.000 0.488 333 P HA 0.205 nan 4.420 nan 0.000 0.271 333 P C -2.433 174.798 177.300 -0.115 0.000 1.216 333 P CA -1.158 61.912 63.100 -0.051 0.000 0.771 333 P CB 0.256 31.930 31.700 -0.045 0.000 0.864 334 P HA 0.217 nan 4.420 nan 0.000 0.271 334 P C -0.519 176.483 177.300 -0.497 0.000 1.218 334 P CA 0.047 62.878 63.100 -0.448 0.000 0.780 334 P CB 0.651 31.887 31.700 -0.774 0.000 0.901 335 R N 2.508 122.734 120.500 -0.457 0.000 2.494 335 R HA 0.293 4.632 4.340 -0.002 0.000 0.284 335 R C -0.567 175.620 176.300 -0.188 0.000 1.525 335 R CA -0.410 55.535 56.100 -0.259 0.000 1.460 335 R CB 0.285 30.515 30.300 -0.117 0.000 1.134 335 R HN 0.554 nan 8.270 nan 0.000 0.592 336 Y N 1.402 121.707 120.300 0.010 0.000 2.346 336 Y HA 0.098 4.647 4.550 -0.002 0.000 0.330 336 Y C 1.437 177.340 175.900 0.006 0.000 1.178 336 Y CA -0.448 57.655 58.100 0.005 0.000 1.331 336 Y CB 1.005 39.466 38.460 0.001 0.000 1.253 336 Y HN 0.128 nan 8.280 nan 0.000 0.529 337 K N 1.490 122.000 120.400 0.183 0.000 2.391 337 K HA 0.204 4.523 4.320 -0.002 0.000 0.197 337 K C 0.929 177.570 176.600 0.070 0.000 1.087 337 K CA 0.670 57.015 56.287 0.097 0.000 1.012 337 K CB 0.995 33.536 32.500 0.068 0.000 0.925 337 K HN 1.036 nan 8.250 nan 0.000 0.547 338 G N 2.870 111.706 108.800 0.061 0.000 2.164 338 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.212 338 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.212 338 G C -0.278 174.620 174.900 -0.003 0.000 1.031 338 G CA 0.513 45.621 45.100 0.014 0.000 0.730 338 G HN 0.411 nan 8.290 nan 0.000 0.501 339 E N 0.000 120.198 120.200 -0.004 0.000 2.725 339 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 339 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 339 E CB 0.000 29.702 29.700 0.003 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440