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 3k73_1_O 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 CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELSK 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 A N 1.218 124.019 122.820 -0.033 0.000 2.386 2 A HA 0.619 4.939 4.320 -0.001 0.000 0.246 2 A C -0.278 177.279 177.584 -0.045 0.000 1.089 2 A CA -0.542 51.470 52.037 -0.042 0.000 0.790 2 A CB 0.167 19.137 19.000 -0.049 0.000 1.042 2 A HN 0.762 nan 8.150 nan 0.000 0.497 3 V N 1.743 121.626 119.914 -0.052 0.000 2.557 3 V HA -0.011 4.109 4.120 -0.001 0.000 0.301 3 V C 0.597 176.648 176.094 -0.071 0.000 1.026 3 V CA 0.676 62.940 62.300 -0.060 0.000 1.137 3 V CB -0.267 31.519 31.823 -0.063 0.000 0.917 3 V HN 0.748 nan 8.190 nan 0.000 0.484 4 K N 4.329 124.683 120.400 -0.076 0.000 2.284 4 K HA 0.473 4.792 4.320 -0.001 0.000 0.287 4 K C -0.717 175.804 176.600 -0.131 0.000 1.081 4 K CA -0.333 55.900 56.287 -0.090 0.000 0.910 4 K CB 1.264 33.719 32.500 -0.074 0.000 1.088 4 K HN 0.515 nan 8.250 nan 0.000 0.478 5 V N 2.398 122.233 119.914 -0.131 0.000 2.472 5 V HA 0.529 4.649 4.120 -0.001 0.000 0.290 5 V C -0.083 175.893 176.094 -0.197 0.000 1.037 5 V CA -0.895 61.308 62.300 -0.161 0.000 0.908 5 V CB 1.484 33.241 31.823 -0.111 0.000 0.985 5 V HN 0.834 nan 8.190 nan 0.000 0.454 6 A N 5.577 128.200 122.820 -0.329 0.000 2.331 6 A HA 0.850 5.170 4.320 -0.001 0.000 0.320 6 A C -0.719 176.735 177.584 -0.218 0.000 1.138 6 A CA -0.568 51.237 52.037 -0.387 0.000 0.790 6 A CB 0.738 19.098 19.000 -1.066 0.000 1.206 6 A HN 0.778 nan 8.150 nan 0.000 0.470 7 I N 2.443 123.012 120.570 -0.003 0.000 2.312 7 I HA 0.172 4.341 4.170 -0.001 0.000 0.290 7 I C -0.162 176.077 176.117 0.202 0.000 1.008 7 I CA -0.492 60.885 61.300 0.127 0.000 1.226 7 I CB 1.352 39.536 38.000 0.306 0.000 1.371 7 I HN 0.635 nan 8.210 nan 0.000 0.468 8 N N 5.082 123.890 118.700 0.181 0.000 2.420 8 N HA 0.492 5.232 4.740 -0.001 0.000 0.249 8 N C -0.104 175.580 175.510 0.290 0.000 1.033 8 N CA 0.330 53.549 53.050 0.282 0.000 0.944 8 N CB 1.040 39.700 38.487 0.289 0.000 1.113 8 N HN 0.820 nan 8.380 nan 0.000 0.502 9 G N 3.140 112.131 108.800 0.318 0.000 2.929 9 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.335 9 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.335 9 G C -0.511 174.601 174.900 0.353 0.000 1.054 9 G CA -0.753 44.535 45.100 0.314 0.000 1.067 9 G HN 0.511 nan 8.290 nan 0.000 0.472 10 F N 3.576 123.611 119.950 0.142 0.000 2.833 10 F HA 0.485 5.011 4.527 -0.000 0.000 0.327 10 F C 1.302 177.151 175.800 0.082 0.000 1.184 10 F CA -0.142 57.920 58.000 0.104 0.000 1.328 10 F CB -0.215 38.829 39.000 0.073 0.000 1.440 10 F HN 0.598 nan 8.300 nan 0.000 0.569 11 G N 0.959 109.810 108.800 0.085 0.000 2.582 11 G HA2 0.128 4.088 3.960 -0.001 0.000 0.232 11 G HA3 0.128 4.088 3.960 -0.001 0.000 0.232 11 G C 1.150 176.014 174.900 -0.059 0.000 1.458 11 G CA -0.371 44.746 45.100 0.028 0.000 1.062 11 G HN 0.121 nan 8.290 nan 0.000 0.566 12 R N -0.679 119.816 120.500 -0.007 0.000 2.103 12 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 12 R C 2.496 178.797 176.300 0.002 0.000 1.132 12 R CA 1.040 57.132 56.100 -0.014 0.000 0.925 12 R CB -1.177 29.134 30.300 0.018 0.000 0.842 12 R HN 0.435 nan 8.270 nan 0.000 0.430 13 I N 0.150 120.758 120.570 0.062 0.000 2.226 13 I HA -0.135 4.034 4.170 -0.001 0.000 0.245 13 I C 2.432 178.601 176.117 0.088 0.000 1.100 13 I CA 1.598 62.967 61.300 0.116 0.000 1.374 13 I CB -1.950 36.167 38.000 0.196 0.000 1.057 13 I HN 0.255 nan 8.210 nan 0.000 0.413 14 G N 1.040 109.884 108.800 0.074 0.000 2.446 14 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 14 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 14 G C 1.910 176.799 174.900 -0.019 0.000 1.168 14 G CA 0.455 45.621 45.100 0.110 0.000 0.771 14 G HN 0.329 nan 8.290 nan 0.000 0.551 15 R N -0.309 119.974 120.500 -0.361 0.000 2.090 15 R HA 0.176 4.516 4.340 -0.001 0.000 0.228 15 R C 2.638 178.861 176.300 -0.130 0.000 1.110 15 R CA 0.556 56.278 56.100 -0.631 0.000 0.973 15 R CB -0.398 29.399 30.300 -0.837 0.000 0.869 15 R HN 0.327 nan 8.270 nan 0.000 0.440 16 L N 0.188 121.381 121.223 -0.049 0.000 2.093 16 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 16 L C 2.648 179.567 176.870 0.082 0.000 1.085 16 L CA 0.954 55.816 54.840 0.037 0.000 0.755 16 L CB -0.567 41.513 42.059 0.035 0.000 0.904 16 L HN 0.214 nan 8.230 nan 0.000 0.435 17 A N 0.023 122.899 122.820 0.093 0.000 1.902 17 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 17 A C 2.167 179.826 177.584 0.124 0.000 1.181 17 A CA 1.388 53.480 52.037 0.091 0.000 0.623 17 A CB -0.795 18.266 19.000 0.101 0.000 0.818 17 A HN 0.380 nan 8.150 nan 0.000 0.443 18 F N 0.593 120.592 119.950 0.082 0.000 2.069 18 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 18 F C 2.476 178.342 175.800 0.111 0.000 1.113 18 F CA 2.159 60.243 58.000 0.139 0.000 1.214 18 F CB -0.184 38.984 39.000 0.281 0.000 0.978 18 F HN 0.113 nan 8.300 nan 0.000 0.474 19 R N -0.445 120.249 120.500 0.324 0.000 2.081 19 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 19 R C 2.320 178.694 176.300 0.123 0.000 1.131 19 R CA 1.598 57.883 56.100 0.310 0.000 0.960 19 R CB -0.416 30.062 30.300 0.297 0.000 0.856 19 R HN 0.137 nan 8.270 nan 0.000 0.436 20 R N 1.253 121.786 120.500 0.056 0.000 2.092 20 R HA -0.019 4.321 4.340 -0.001 0.000 0.231 20 R C 1.895 178.162 176.300 -0.054 0.000 1.119 20 R CA 1.349 57.446 56.100 -0.005 0.000 0.970 20 R CB -0.465 29.824 30.300 -0.018 0.000 0.864 20 R HN 0.202 nan 8.270 nan 0.000 0.440 21 I N 0.804 121.318 120.570 -0.092 0.000 2.454 21 I HA -0.269 3.900 4.170 -0.001 0.000 0.254 21 I C 1.672 177.689 176.117 -0.166 0.000 1.156 21 I CA 0.908 62.119 61.300 -0.148 0.000 1.433 21 I CB -0.254 37.631 38.000 -0.191 0.000 1.082 21 I HN 0.221 nan 8.210 nan 0.000 0.432 22 Q N 1.021 120.723 119.800 -0.164 0.000 2.226 22 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 22 Q C 1.388 177.356 176.000 -0.053 0.000 0.975 22 Q CA 1.281 57.030 55.803 -0.090 0.000 0.866 22 Q CB -0.402 28.365 28.738 0.049 0.000 0.915 22 Q HN 0.720 nan 8.270 nan 0.000 0.440 23 E N -0.655 119.513 120.200 -0.053 0.000 2.496 23 E HA 0.238 4.588 4.350 -0.001 0.000 0.200 23 E C -0.554 176.009 176.600 -0.062 0.000 1.016 23 E CA -0.131 56.238 56.400 -0.052 0.000 0.962 23 E CB 0.561 30.232 29.700 -0.048 0.000 1.071 23 E HN -0.137 nan 8.360 nan 0.000 0.457 24 V N 1.958 121.829 119.914 -0.072 0.000 2.409 24 V HA 0.182 4.301 4.120 -0.001 0.000 0.290 24 V C -0.246 175.807 176.094 -0.069 0.000 1.017 24 V CA -0.819 61.436 62.300 -0.075 0.000 0.841 24 V CB 1.392 33.160 31.823 -0.091 0.000 1.003 24 V HN 0.207 nan 8.190 nan 0.000 0.426 25 E N 2.658 122.825 120.200 -0.055 0.000 2.398 25 E HA 0.443 4.792 4.350 -0.001 0.000 0.263 25 E C 1.251 177.822 176.600 -0.049 0.000 1.046 25 E CA 0.873 57.245 56.400 -0.048 0.000 0.908 25 E CB 0.750 30.428 29.700 -0.037 0.000 0.963 25 E HN 1.038 nan 8.360 nan 0.000 0.431 26 G N 2.088 110.860 108.800 -0.047 0.000 2.179 26 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 26 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 26 G C -0.091 174.775 174.900 -0.056 0.000 0.977 26 G CA -0.135 44.938 45.100 -0.046 0.000 0.641 26 G HN 0.342 nan 8.290 nan 0.000 0.533 27 L N 0.222 121.404 121.223 -0.068 0.000 2.381 27 L HA 0.689 5.029 4.340 -0.001 0.000 0.274 27 L C -0.273 176.539 176.870 -0.097 0.000 0.988 27 L CA -0.694 54.097 54.840 -0.082 0.000 0.824 27 L CB 2.096 44.101 42.059 -0.091 0.000 1.263 27 L HN 0.124 nan 8.230 nan 0.000 0.410 28 E N 1.991 122.133 120.200 -0.096 0.000 2.248 28 E HA 0.429 4.778 4.350 -0.001 0.000 0.267 28 E C -1.348 175.187 176.600 -0.109 0.000 0.877 28 E CA -0.751 55.585 56.400 -0.107 0.000 0.759 28 E CB 3.361 33.016 29.700 -0.074 0.000 1.182 28 E HN 0.205 nan 8.360 nan 0.000 0.418 29 V N 4.004 123.839 119.914 -0.131 0.000 2.385 29 V HA 0.040 4.159 4.120 -0.001 0.000 0.269 29 V C 1.080 177.170 176.094 -0.007 0.000 1.043 29 V CA -0.108 62.163 62.300 -0.047 0.000 0.906 29 V CB 0.887 32.741 31.823 0.051 0.000 0.995 29 V HN 0.664 nan 8.190 nan 0.000 0.467 30 V N 2.022 121.918 119.914 -0.031 0.000 3.565 30 V HA 0.707 4.827 4.120 -0.001 0.000 0.260 30 V C 0.661 176.742 176.094 -0.022 0.000 1.231 30 V CA 0.720 63.002 62.300 -0.030 0.000 1.100 30 V CB 0.197 32.005 31.823 -0.024 0.000 0.807 30 V HN 0.834 nan 8.190 nan 0.000 0.454 31 A N -0.411 122.407 122.820 -0.003 0.000 2.520 31 A HA 0.814 5.133 4.320 -0.001 0.000 0.298 31 A C -1.252 176.379 177.584 0.079 0.000 1.051 31 A CA -0.408 51.678 52.037 0.080 0.000 0.690 31 A CB 2.279 21.468 19.000 0.315 0.000 1.281 31 A HN 0.326 nan 8.150 nan 0.000 0.402 32 V N 1.911 121.864 119.914 0.065 0.000 2.656 32 V HA 0.606 4.725 4.120 -0.001 0.000 0.307 32 V C -0.693 175.535 176.094 0.222 0.000 1.051 32 V CA -0.641 61.690 62.300 0.051 0.000 0.893 32 V CB 2.205 33.839 31.823 -0.315 0.000 0.999 32 V HN 0.979 nan 8.190 nan 0.000 0.426 33 N N 3.125 122.010 118.700 0.307 0.000 2.258 33 N HA 0.565 5.304 4.740 -0.001 0.000 0.299 33 N C -1.108 174.556 175.510 0.257 0.000 1.047 33 N CA -0.390 52.856 53.050 0.326 0.000 0.814 33 N CB 2.193 40.920 38.487 0.400 0.000 1.413 33 N HN 0.811 nan 8.380 nan 0.000 0.478 34 D N 1.816 122.340 120.400 0.207 0.000 3.455 34 D HA 0.343 4.982 4.640 -0.001 0.000 0.320 34 D C -0.781 175.602 176.300 0.138 0.000 1.401 34 D CA -0.253 53.863 54.000 0.193 0.000 0.982 34 D CB 0.766 41.696 40.800 0.216 0.000 1.397 34 D HN 0.436 nan 8.370 nan 0.000 0.607 35 L N 1.078 122.369 121.223 0.114 0.000 3.218 35 L HA 0.299 4.639 4.340 -0.001 0.000 0.279 35 L C 0.247 177.154 176.870 0.061 0.000 1.287 35 L CA 0.061 54.945 54.840 0.074 0.000 1.024 35 L CB 1.169 43.259 42.059 0.052 0.000 1.409 35 L HN 0.195 nan 8.230 nan 0.000 0.580 36 T N -1.370 113.225 114.554 0.068 0.000 2.787 36 T HA 0.234 4.583 4.350 -0.001 0.000 0.297 36 T C -1.507 173.218 174.700 0.041 0.000 1.221 36 T CA -0.657 61.474 62.100 0.052 0.000 1.006 36 T CB 1.806 70.712 68.868 0.063 0.000 1.328 36 T HN 0.325 nan 8.240 nan 0.000 0.509 37 D N 1.051 121.467 120.400 0.027 0.000 2.377 37 D HA 0.138 4.778 4.640 -0.001 0.000 0.245 37 D C 0.082 176.392 176.300 0.017 0.000 1.196 37 D CA -0.304 53.706 54.000 0.017 0.000 0.962 37 D CB 0.712 41.516 40.800 0.007 0.000 1.127 37 D HN 0.445 nan 8.370 nan 0.000 0.471 38 D N 0.023 120.431 120.400 0.015 0.000 2.224 38 D HA -0.114 4.525 4.640 -0.001 0.000 0.205 38 D C 1.285 177.577 176.300 -0.014 0.000 0.965 38 D CA 0.864 54.879 54.000 0.025 0.000 0.852 38 D CB -0.172 40.663 40.800 0.059 0.000 0.947 38 D HN 0.511 nan 8.370 nan 0.000 0.494 39 D N -0.458 119.939 120.400 -0.005 0.000 2.117 39 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 39 D C 1.926 178.228 176.300 0.004 0.000 0.982 39 D CA 0.738 54.734 54.000 -0.005 0.000 0.828 39 D CB 0.134 40.929 40.800 -0.008 0.000 0.967 39 D HN -0.039 nan 8.370 nan 0.000 0.464 40 M N -0.130 119.473 119.600 0.005 0.000 2.077 40 M HA -0.055 4.425 4.480 -0.001 0.000 0.261 40 M C 1.662 177.985 176.300 0.038 0.000 1.070 40 M CA 1.428 56.749 55.300 0.035 0.000 1.125 40 M CB -0.313 32.306 32.600 0.032 0.000 1.339 40 M HN 0.064 nan 8.290 nan 0.000 0.409 41 L N -0.312 120.904 121.223 -0.012 0.000 2.013 41 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 41 L C 2.564 179.261 176.870 -0.290 0.000 1.073 41 L CA 1.514 56.315 54.840 -0.065 0.000 0.753 41 L CB -1.349 40.613 42.059 -0.161 0.000 0.890 41 L HN 0.472 nan 8.230 nan 0.000 0.432 42 A N -0.889 121.678 122.820 -0.422 0.000 1.898 42 A HA -0.275 4.045 4.320 -0.001 0.000 0.216 42 A C 2.086 179.545 177.584 -0.209 0.000 1.181 42 A CA 1.805 53.548 52.037 -0.489 0.000 0.620 42 A CB -0.818 17.979 19.000 -0.338 0.000 0.819 42 A HN 0.515 nan 8.150 nan 0.000 0.442 43 H N -0.020 118.977 119.070 -0.122 0.000 2.319 43 H HA -0.012 4.544 4.556 -0.001 0.000 0.299 43 H C 1.685 177.028 175.328 0.026 0.000 1.092 43 H CA 2.031 58.090 56.048 0.018 0.000 1.302 43 H CB -0.208 29.589 29.762 0.059 0.000 1.373 43 H HN 0.359 nan 8.280 nan 0.000 0.497 44 L N -0.310 120.928 121.223 0.024 0.000 2.291 44 L HA -0.084 4.256 4.340 -0.001 0.000 0.214 44 L C 2.199 178.964 176.870 -0.175 0.000 1.120 44 L CA 0.381 55.196 54.840 -0.043 0.000 0.799 44 L CB -0.214 41.843 42.059 -0.002 0.000 0.925 44 L HN 0.320 nan 8.230 nan 0.000 0.446 45 L N -0.105 120.969 121.223 -0.248 0.000 2.044 45 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 45 L C 2.449 179.131 176.870 -0.313 0.000 1.075 45 L CA 1.745 56.372 54.840 -0.356 0.000 0.747 45 L CB -0.384 41.384 42.059 -0.485 0.000 0.903 45 L HN 0.020 nan 8.230 nan 0.000 0.435 46 K N -1.319 118.869 120.400 -0.353 0.000 2.026 46 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 46 K C -0.307 175.958 176.600 -0.558 0.000 1.048 46 K CA 1.294 57.297 56.287 -0.473 0.000 0.929 46 K CB -0.158 31.862 32.500 -0.800 0.000 0.713 46 K HN 0.184 nan 8.250 nan 0.000 0.439 47 Y N 0.080 120.262 120.300 -0.196 0.000 2.352 47 Y HA 0.295 4.845 4.550 -0.000 0.000 0.339 47 Y C -0.568 175.261 175.900 -0.119 0.000 0.992 47 Y CA -1.424 56.574 58.100 -0.169 0.000 1.100 47 Y CB 1.578 39.862 38.460 -0.294 0.000 1.192 47 Y HN -0.091 nan 8.280 nan 0.000 0.458 48 D N 1.556 122.010 120.400 0.090 0.000 2.616 48 D HA 0.159 4.799 4.640 -0.001 0.000 0.238 48 D C 0.318 176.643 176.300 0.041 0.000 1.354 48 D CA -0.145 53.877 54.000 0.037 0.000 0.970 48 D CB 1.964 42.770 40.800 0.010 0.000 1.369 48 D HN 0.605 nan 8.370 nan 0.000 0.585 49 T N 2.915 117.489 114.554 0.033 0.000 2.597 49 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 49 T C 1.830 176.537 174.700 0.012 0.000 1.053 49 T CA 1.341 63.457 62.100 0.026 0.000 1.165 49 T CB 0.061 68.945 68.868 0.027 0.000 0.863 49 T HN 0.467 nan 8.240 nan 0.000 0.427 50 M N 0.399 119.997 119.600 -0.004 0.000 2.486 50 M HA 0.173 4.652 4.480 -0.001 0.000 0.264 50 M C 1.884 178.176 176.300 -0.014 0.000 1.125 50 M CA 0.978 56.267 55.300 -0.019 0.000 1.144 50 M CB -0.616 31.958 32.600 -0.043 0.000 1.353 50 M HN 0.173 nan 8.290 nan 0.000 0.466 51 Q N 0.370 120.168 119.800 -0.004 0.000 2.319 51 Q HA 0.355 4.695 4.340 -0.001 0.000 0.202 51 Q C 0.715 176.721 176.000 0.010 0.000 0.896 51 Q CA 0.465 56.269 55.803 0.001 0.000 0.942 51 Q CB 0.633 29.375 28.738 0.006 0.000 1.083 51 Q HN 0.567 nan 8.270 nan 0.000 0.510 52 G N 1.808 110.619 108.800 0.018 0.000 2.781 52 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.683 52 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.683 52 G C -0.861 174.059 174.900 0.034 0.000 1.390 52 G CA -0.818 44.296 45.100 0.024 0.000 0.850 52 G HN 0.249 nan 8.290 nan 0.000 0.557 53 R N -0.680 119.839 120.500 0.031 0.000 2.585 53 R HA 0.239 4.578 4.340 -0.001 0.000 0.275 53 R C 0.675 176.972 176.300 -0.006 0.000 1.018 53 R CA -0.120 55.976 56.100 -0.007 0.000 1.072 53 R CB 0.197 30.489 30.300 -0.015 0.000 0.953 53 R HN 0.512 nan 8.270 nan 0.000 0.419 54 F N 2.866 122.725 119.950 -0.150 0.000 2.578 54 F HA -0.080 4.447 4.527 -0.001 0.000 0.381 54 F C 1.455 177.207 175.800 -0.082 0.000 1.069 54 F CA 0.452 58.393 58.000 -0.098 0.000 1.231 54 F CB 0.741 39.677 39.000 -0.105 0.000 1.086 54 F HN 0.635 nan 8.300 nan 0.000 0.564 55 T N 2.358 116.463 114.554 -0.749 0.000 2.812 55 T HA 0.120 4.469 4.350 -0.001 0.000 0.264 55 T C 1.408 175.830 174.700 -0.464 0.000 1.042 55 T CA 0.603 62.410 62.100 -0.489 0.000 1.140 55 T CB -0.934 67.717 68.868 -0.363 0.000 0.870 55 T HN 0.658 nan 8.240 nan 0.000 0.445 56 G N 0.859 109.185 108.800 -0.789 0.000 2.486 56 G HA2 0.415 4.375 3.960 -0.001 0.000 0.272 56 G HA3 0.415 4.375 3.960 -0.001 0.000 0.272 56 G C -0.613 174.347 174.900 0.100 0.000 1.426 56 G CA -0.726 44.239 45.100 -0.225 0.000 1.058 56 G HN 0.488 nan 8.290 nan 0.000 0.531 57 E N -1.279 119.041 120.200 0.200 0.000 2.179 57 E HA 0.465 4.815 4.350 -0.001 0.000 0.275 57 E C -1.059 175.673 176.600 0.219 0.000 0.945 57 E CA -0.497 56.007 56.400 0.173 0.000 0.792 57 E CB 2.337 32.098 29.700 0.103 0.000 1.125 57 E HN 0.092 nan 8.360 nan 0.000 0.397 58 V N 2.687 122.685 119.914 0.139 0.000 2.540 58 V HA 0.359 4.479 4.120 -0.001 0.000 0.302 58 V C -0.325 175.807 176.094 0.062 0.000 1.035 58 V CA -0.648 61.700 62.300 0.079 0.000 0.873 58 V CB 1.763 33.552 31.823 -0.058 0.000 0.992 58 V HN 0.677 nan 8.190 nan 0.000 0.428 59 E N 2.610 122.866 120.200 0.093 0.000 2.275 59 E HA 0.543 4.893 4.350 -0.001 0.000 0.270 59 E C -1.517 175.147 176.600 0.106 0.000 0.882 59 E CA -0.619 55.829 56.400 0.081 0.000 0.758 59 E CB 2.628 32.373 29.700 0.076 0.000 1.195 59 E HN 0.472 nan 8.360 nan 0.000 0.419 60 V N 4.475 124.435 119.914 0.077 0.000 2.508 60 V HA 0.181 4.301 4.120 -0.001 0.000 0.281 60 V C 0.459 176.590 176.094 0.061 0.000 1.041 60 V CA -0.085 62.266 62.300 0.086 0.000 1.016 60 V CB 0.569 32.423 31.823 0.051 0.000 0.984 60 V HN 0.471 nan 8.190 nan 0.000 0.478 61 V N 1.506 121.453 119.914 0.054 0.000 3.155 61 V HA 0.655 4.774 4.120 -0.001 0.000 0.313 61 V C -0.289 175.801 176.094 -0.006 0.000 1.162 61 V CA -1.223 61.087 62.300 0.017 0.000 1.048 61 V CB 1.894 33.719 31.823 0.003 0.000 1.092 61 V HN 0.640 nan 8.190 nan 0.000 0.447 62 D N 0.710 121.100 120.400 -0.017 0.000 2.450 62 D HA 0.441 5.081 4.640 -0.001 0.000 0.247 62 D C 1.258 177.521 176.300 -0.061 0.000 1.162 62 D CA 2.101 56.083 54.000 -0.029 0.000 0.879 62 D CB 0.543 41.331 40.800 -0.021 0.000 1.163 62 D HN 1.567 nan 8.370 nan 0.000 0.472 63 G N 2.003 110.754 108.800 -0.082 0.000 2.162 63 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.260 63 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.260 63 G C 0.720 175.479 174.900 -0.233 0.000 0.976 63 G CA 0.237 45.247 45.100 -0.150 0.000 0.655 63 G HN 1.186 nan 8.290 nan 0.000 0.533 64 G N -1.138 107.562 108.800 -0.166 0.000 2.566 64 G HA2 0.678 4.637 3.960 -0.001 0.000 0.138 64 G HA3 0.678 4.637 3.960 -0.001 0.000 0.138 64 G C -0.692 174.194 174.900 -0.023 0.000 1.133 64 G CA 0.080 45.054 45.100 -0.210 0.000 1.037 64 G HN 1.626 nan 8.290 nan 0.000 0.491 65 F N -1.051 118.815 119.950 -0.140 0.000 2.645 65 F HA 0.900 5.427 4.527 -0.000 0.000 0.310 65 F C -0.582 175.176 175.800 -0.070 0.000 1.102 65 F CA -1.408 56.528 58.000 -0.107 0.000 0.952 65 F CB 1.888 40.804 39.000 -0.140 0.000 1.326 65 F HN 0.511 nan 8.300 nan 0.000 0.456 66 R N 1.685 122.282 120.500 0.162 0.000 2.387 66 R HA 0.744 5.084 4.340 -0.001 0.000 0.314 66 R C -1.926 174.487 176.300 0.189 0.000 0.958 66 R CA -0.794 55.368 56.100 0.103 0.000 0.846 66 R CB 2.017 32.358 30.300 0.068 0.000 1.147 66 R HN 0.736 nan 8.270 nan 0.000 0.447 67 V N 4.938 124.977 119.914 0.209 0.000 2.378 67 V HA 0.182 4.301 4.120 -0.001 0.000 0.288 67 V C 0.081 176.316 176.094 0.234 0.000 1.016 67 V CA -0.814 61.654 62.300 0.281 0.000 0.840 67 V CB 1.206 33.286 31.823 0.429 0.000 0.994 67 V HN 1.001 nan 8.190 nan 0.000 0.431 68 N N 4.194 123.022 118.700 0.215 0.000 2.714 68 N HA -0.241 4.498 4.740 -0.001 0.000 0.252 68 N C 1.197 176.765 175.510 0.096 0.000 1.014 68 N CA 0.655 53.791 53.050 0.144 0.000 0.735 68 N CB -0.749 37.825 38.487 0.145 0.000 0.924 68 N HN 1.367 nan 8.380 nan 0.000 0.540 69 G N -0.970 107.881 108.800 0.085 0.000 2.234 69 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.260 69 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.260 69 G C 0.131 175.060 174.900 0.048 0.000 0.987 69 G CA 0.845 45.979 45.100 0.056 0.000 0.625 69 G HN 0.455 nan 8.290 nan 0.000 0.532 70 K N 1.195 121.633 120.400 0.064 0.000 2.234 70 K HA 0.445 4.765 4.320 -0.001 0.000 0.277 70 K C 0.147 176.759 176.600 0.020 0.000 1.038 70 K CA -0.410 55.901 56.287 0.041 0.000 0.888 70 K CB 1.187 33.714 32.500 0.045 0.000 1.091 70 K HN 0.341 nan 8.250 nan 0.000 0.467 71 E N 2.971 123.158 120.200 -0.022 0.000 2.290 71 E HA 0.096 4.446 4.350 -0.001 0.000 0.277 71 E C -1.071 175.440 176.600 -0.148 0.000 1.035 71 E CA -0.438 55.914 56.400 -0.080 0.000 0.873 71 E CB 0.771 30.430 29.700 -0.069 0.000 1.029 71 E HN 0.183 nan 8.360 nan 0.000 0.419 72 V N 6.353 126.071 119.914 -0.326 0.000 2.357 72 V HA 0.203 4.323 4.120 -0.001 0.000 0.284 72 V C 0.122 175.879 176.094 -0.561 0.000 1.018 72 V CA -0.884 61.128 62.300 -0.481 0.000 0.841 72 V CB 1.427 32.718 31.823 -0.887 0.000 0.991 72 V HN 0.602 nan 8.190 nan 0.000 0.437 73 K N 3.249 123.447 120.400 -0.337 0.000 2.298 73 K HA 0.410 4.730 4.320 -0.001 0.000 0.280 73 K C 0.321 176.611 176.600 -0.517 0.000 1.032 73 K CA 0.101 56.166 56.287 -0.371 0.000 0.958 73 K CB 1.540 33.951 32.500 -0.148 0.000 0.978 73 K HN 0.861 nan 8.250 nan 0.000 0.472 74 S N 2.218 117.491 115.700 -0.711 0.000 2.566 74 S HA 0.797 5.266 4.470 -0.001 0.000 0.298 74 S C -0.687 173.369 174.600 -0.907 0.000 1.083 74 S CA -0.805 57.044 58.200 -0.584 0.000 0.978 74 S CB 0.971 64.020 63.200 -0.252 0.000 1.073 74 S HN 0.377 nan 8.310 nan 0.000 0.491 75 F N 0.021 119.984 119.950 0.022 0.000 2.629 75 F HA 0.680 5.207 4.527 -0.001 0.000 0.316 75 F C 0.652 176.465 175.800 0.023 0.000 1.081 75 F CA -0.908 57.098 58.000 0.011 0.000 0.954 75 F CB 2.530 41.522 39.000 -0.014 0.000 1.337 75 F HN 0.597 nan 8.300 nan 0.000 0.474 76 S N 1.068 116.894 115.700 0.210 0.000 2.327 76 S HA 0.248 4.717 4.470 -0.001 0.000 0.203 76 S C -1.153 173.500 174.600 0.089 0.000 1.326 76 S CA -0.177 58.095 58.200 0.119 0.000 1.248 76 S CB -0.345 62.900 63.200 0.074 0.000 1.199 76 S HN 0.529 nan 8.310 nan 0.000 0.422 77 E N 2.590 122.840 120.200 0.084 0.000 2.207 77 E HA 0.435 4.784 4.350 -0.001 0.000 0.250 77 E C -1.850 174.763 176.600 0.022 0.000 0.890 77 E CA -2.170 54.241 56.400 0.017 0.000 0.749 77 E CB 1.271 30.935 29.700 -0.060 0.000 1.193 77 E HN 0.141 nan 8.360 nan 0.000 0.423 78 P HA -0.064 nan 4.420 nan 0.000 0.220 78 P C -0.149 177.194 177.300 0.071 0.000 1.148 78 P CA 0.600 63.719 63.100 0.032 0.000 0.803 78 P CB 0.322 32.008 31.700 -0.023 0.000 0.782 79 D N -0.207 120.206 120.400 0.022 0.000 2.396 79 D HA 0.352 4.991 4.640 -0.001 0.000 0.225 79 D C 1.250 177.514 176.300 -0.060 0.000 1.121 79 D CA -0.451 53.570 54.000 0.034 0.000 0.853 79 D CB 0.997 41.791 40.800 -0.011 0.000 1.043 79 D HN -0.108 nan 8.370 nan 0.000 0.500 80 A N 3.080 125.852 122.820 -0.080 0.000 1.940 80 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 80 A C 2.118 179.457 177.584 -0.407 0.000 1.176 80 A CA 1.947 53.738 52.037 -0.411 0.000 0.631 80 A CB -0.693 17.671 19.000 -1.061 0.000 0.814 80 A HN 0.636 nan 8.150 nan 0.000 0.446 81 S N -0.538 115.016 115.700 -0.244 0.000 2.465 81 S HA -0.124 4.345 4.470 -0.001 0.000 0.241 81 S C 1.465 175.933 174.600 -0.219 0.000 1.000 81 S CA 1.566 59.652 58.200 -0.190 0.000 0.964 81 S CB -0.299 62.849 63.200 -0.087 0.000 0.763 81 S HN 0.620 nan 8.310 nan 0.000 0.512 82 K N 0.174 120.423 120.400 -0.252 0.000 2.374 82 K HA 0.347 4.667 4.320 -0.001 0.000 0.196 82 K C -0.206 176.147 176.600 -0.410 0.000 1.023 82 K CA -0.215 55.917 56.287 -0.258 0.000 1.103 82 K CB 0.075 32.467 32.500 -0.180 0.000 0.848 82 K HN 0.398 nan 8.250 nan 0.000 0.528 83 L N 2.827 123.669 121.223 -0.635 0.000 2.426 83 L HA 0.107 4.446 4.340 -0.001 0.000 0.271 83 L C -1.809 174.473 176.870 -0.979 0.000 1.169 83 L CA -1.618 52.574 54.840 -1.080 0.000 0.836 83 L CB 0.342 41.331 42.059 -1.784 0.000 1.112 83 L HN -0.106 nan 8.230 nan 0.000 0.465 84 P HA 0.002 nan 4.420 nan 0.000 0.220 84 P C 0.402 177.671 177.300 -0.051 0.000 1.778 84 P CA 0.090 62.941 63.100 -0.414 0.000 0.912 84 P CB -0.286 31.182 31.700 -0.387 0.000 1.861 85 W N 0.396 121.619 121.300 -0.127 0.000 2.388 85 W HA -0.048 4.611 4.660 -0.001 0.000 0.294 85 W C 2.312 178.807 176.519 -0.040 0.000 1.212 85 W CA -0.065 57.242 57.345 -0.063 0.000 1.271 85 W CB -0.324 29.121 29.460 -0.025 0.000 1.126 85 W HN 0.113 nan 8.180 nan 0.000 0.535 86 K N 0.844 121.351 120.400 0.179 0.000 2.009 86 K HA -0.215 4.104 4.320 -0.001 0.000 0.210 86 K C 1.474 178.121 176.600 0.078 0.000 1.049 86 K CA 2.063 58.409 56.287 0.097 0.000 0.929 86 K CB -0.366 32.164 32.500 0.049 0.000 0.714 86 K HN -0.053 nan 8.250 nan 0.000 0.440 87 D N 0.650 121.086 120.400 0.061 0.000 2.149 87 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 87 D C 1.708 178.055 176.300 0.078 0.000 0.990 87 D CA 1.028 55.060 54.000 0.054 0.000 0.839 87 D CB 0.010 40.831 40.800 0.034 0.000 0.948 87 D HN 0.252 nan 8.370 nan 0.000 0.460 88 L N -0.571 120.725 121.223 0.121 0.000 2.567 88 L HA 0.083 4.423 4.340 -0.001 0.000 0.225 88 L C -0.096 176.817 176.870 0.071 0.000 1.119 88 L CA 0.019 54.933 54.840 0.124 0.000 0.871 88 L CB -0.265 41.920 42.059 0.211 0.000 1.036 88 L HN -0.034 nan 8.230 nan 0.000 0.459 89 N N -0.035 118.703 118.700 0.063 0.000 2.780 89 N HA -0.160 4.580 4.740 -0.001 0.000 0.248 89 N C -0.398 175.103 175.510 -0.014 0.000 1.102 89 N CA 0.134 53.199 53.050 0.025 0.000 0.697 89 N CB -0.872 37.621 38.487 0.011 0.000 1.028 89 N HN 0.041 nan 8.380 nan 0.000 0.554 90 I N 0.885 121.436 120.570 -0.032 0.000 2.664 90 I HA -0.066 4.104 4.170 -0.001 0.000 0.284 90 I C 1.482 177.521 176.117 -0.130 0.000 1.154 90 I CA 0.469 61.672 61.300 -0.162 0.000 1.402 90 I CB 0.302 38.053 38.000 -0.415 0.000 1.395 90 I HN 0.221 nan 8.210 nan 0.000 0.545 91 D N 5.460 125.784 120.400 -0.127 0.000 2.149 91 D HA 0.025 4.665 4.640 -0.001 0.000 0.206 91 D C 0.323 176.551 176.300 -0.120 0.000 0.967 91 D CA 1.325 55.267 54.000 -0.097 0.000 0.848 91 D CB 0.602 41.355 40.800 -0.077 0.000 0.998 91 D HN 0.279 nan 8.370 nan 0.000 0.474 92 V N 1.309 121.121 119.914 -0.169 0.000 2.733 92 V HA 0.235 4.354 4.120 -0.001 0.000 0.306 92 V C -0.187 175.744 176.094 -0.272 0.000 1.084 92 V CA -0.897 61.299 62.300 -0.174 0.000 0.905 92 V CB 2.775 34.530 31.823 -0.113 0.000 1.010 92 V HN -0.258 nan 8.190 nan 0.000 0.424 93 V N 5.466 125.187 119.914 -0.323 0.000 2.432 93 V HA 0.334 4.454 4.120 -0.001 0.000 0.275 93 V C 0.188 176.135 176.094 -0.245 0.000 1.043 93 V CA -0.369 61.678 62.300 -0.422 0.000 0.925 93 V CB 1.511 32.925 31.823 -0.683 0.000 0.985 93 V HN 0.652 nan 8.190 nan 0.000 0.466 94 L N 4.523 125.650 121.223 -0.160 0.000 2.363 94 L HA 0.292 4.632 4.340 -0.001 0.000 0.286 94 L C 0.489 177.352 176.870 -0.012 0.000 1.106 94 L CA -0.268 54.545 54.840 -0.046 0.000 0.859 94 L CB 0.692 42.760 42.059 0.016 0.000 1.223 94 L HN 0.670 nan 8.230 nan 0.000 0.446 95 E N 2.835 123.036 120.200 0.002 0.000 2.003 95 E HA 0.093 4.442 4.350 -0.001 0.000 0.279 95 E C -0.343 176.361 176.600 0.173 0.000 1.132 95 E CA -0.160 56.289 56.400 0.081 0.000 0.888 95 E CB 0.411 30.181 29.700 0.118 0.000 1.056 95 E HN 0.517 nan 8.360 nan 0.000 0.399 96 C N 3.438 122.861 119.300 0.206 0.000 2.976 96 C HA 0.150 4.609 4.460 -0.001 0.000 0.274 96 C C 1.635 176.772 174.990 0.244 0.000 1.487 96 C CA 0.290 59.435 59.018 0.213 0.000 1.789 96 C CB -1.070 26.789 27.740 0.199 0.000 2.771 96 C HN 0.839 nan 8.230 nan 0.000 0.551 97 T N -2.699 112.045 114.554 0.318 0.000 3.035 97 T HA 0.276 4.625 4.350 -0.001 0.000 0.259 97 T C 1.812 176.725 174.700 0.354 0.000 1.078 97 T CA 1.449 63.788 62.100 0.398 0.000 1.132 97 T CB -0.063 69.143 68.868 0.562 0.000 0.900 97 T HN 0.944 nan 8.240 nan 0.000 0.480 98 G N 0.574 109.506 108.800 0.220 0.000 2.176 98 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.253 98 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.253 98 G C 0.386 175.156 174.900 -0.215 0.000 0.979 98 G CA 0.187 45.269 45.100 -0.030 0.000 0.641 98 G HN 0.544 nan 8.290 nan 0.000 0.530 99 F N -0.732 119.304 119.950 0.143 0.000 2.682 99 F HA 0.484 5.011 4.527 -0.001 0.000 0.308 99 F C 1.047 176.728 175.800 -0.199 0.000 1.093 99 F CA -0.245 57.743 58.000 -0.021 0.000 1.244 99 F CB 0.607 39.566 39.000 -0.067 0.000 1.052 99 F HN 0.194 nan 8.300 nan 0.000 0.573 100 Y N -0.482 119.950 120.300 0.220 0.000 2.698 100 Y HA 0.139 4.688 4.550 -0.001 0.000 0.261 100 Y C 1.064 177.046 175.900 0.136 0.000 1.104 100 Y CA -0.715 57.494 58.100 0.182 0.000 1.145 100 Y CB 0.029 38.626 38.460 0.228 0.000 1.191 100 Y HN -0.110 nan 8.280 nan 0.000 0.564 101 T N -2.209 112.448 114.554 0.172 0.000 4.058 101 T HA 0.328 4.678 4.350 -0.001 0.000 0.252 101 T C -0.531 174.230 174.700 0.101 0.000 1.264 101 T CA -0.125 62.051 62.100 0.126 0.000 1.094 101 T CB -0.393 68.513 68.868 0.062 0.000 1.316 101 T HN 0.363 nan 8.240 nan 0.000 0.872 102 D N -0.373 120.105 120.400 0.131 0.000 2.747 102 D HA 0.176 4.816 4.640 -0.001 0.000 0.218 102 D C 0.682 177.057 176.300 0.124 0.000 1.230 102 D CA -0.778 53.284 54.000 0.103 0.000 0.774 102 D CB 1.420 42.267 40.800 0.078 0.000 1.667 102 D HN 0.042 nan 8.370 nan 0.000 0.499 103 K N 1.905 122.366 120.400 0.101 0.000 2.020 103 K HA -0.221 4.099 4.320 -0.001 0.000 0.212 103 K C 0.728 177.394 176.600 0.110 0.000 1.050 103 K CA 2.017 58.365 56.287 0.102 0.000 0.929 103 K CB -0.042 32.505 32.500 0.078 0.000 0.714 103 K HN 0.474 nan 8.250 nan 0.000 0.443 104 D N 0.489 120.945 120.400 0.092 0.000 2.104 104 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 104 D C 1.876 178.245 176.300 0.117 0.000 0.994 104 D CA 1.336 55.389 54.000 0.087 0.000 0.830 104 D CB -0.055 40.784 40.800 0.064 0.000 0.959 104 D HN 0.275 nan 8.370 nan 0.000 0.452 105 K N 0.366 120.852 120.400 0.142 0.000 2.026 105 K HA -0.039 4.281 4.320 -0.001 0.000 0.208 105 K C 2.105 178.913 176.600 0.347 0.000 1.048 105 K CA 1.162 57.581 56.287 0.218 0.000 0.929 105 K CB -0.137 32.464 32.500 0.168 0.000 0.713 105 K HN 0.028 nan 8.250 nan 0.000 0.439 106 A N 1.033 124.042 122.820 0.316 0.000 2.070 106 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 106 A C 2.001 179.719 177.584 0.223 0.000 1.159 106 A CA 1.423 53.645 52.037 0.309 0.000 0.656 106 A CB -0.427 18.737 19.000 0.273 0.000 0.800 106 A HN 0.273 nan 8.150 nan 0.000 0.453 107 Q N -0.022 119.877 119.800 0.166 0.000 2.297 107 Q HA -0.097 4.242 4.340 -0.001 0.000 0.208 107 Q C 1.895 177.951 176.000 0.093 0.000 0.981 107 Q CA 1.602 57.478 55.803 0.123 0.000 0.876 107 Q CB -0.630 28.165 28.738 0.095 0.000 0.921 107 Q HN 0.622 nan 8.270 nan 0.000 0.446 108 A N -0.296 122.557 122.820 0.055 0.000 1.986 108 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 108 A C 1.705 179.240 177.584 -0.083 0.000 1.171 108 A CA 1.777 53.786 52.037 -0.046 0.000 0.640 108 A CB -0.844 18.103 19.000 -0.088 0.000 0.811 108 A HN 0.558 nan 8.150 nan 0.000 0.451 109 H N -0.653 118.461 119.070 0.073 0.000 2.428 109 H HA -0.019 4.536 4.556 -0.001 0.000 0.296 109 H C 2.091 177.548 175.328 0.214 0.000 1.062 109 H CA 1.413 57.585 56.048 0.208 0.000 1.350 109 H CB -0.124 29.768 29.762 0.215 0.000 1.403 109 H HN 0.388 nan 8.280 nan 0.000 0.533 110 I N 0.994 121.706 120.570 0.236 0.000 2.252 110 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 110 I C 2.081 178.266 176.117 0.114 0.000 1.102 110 I CA 0.967 62.359 61.300 0.154 0.000 1.385 110 I CB -0.910 37.155 38.000 0.109 0.000 1.064 110 I HN 0.209 nan 8.210 nan 0.000 0.414 111 E N 1.140 121.389 120.200 0.081 0.000 2.110 111 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 111 E C 2.214 178.828 176.600 0.023 0.000 0.988 111 E CA 1.346 57.769 56.400 0.039 0.000 0.804 111 E CB -0.141 29.568 29.700 0.014 0.000 0.745 111 E HN 0.471 nan 8.360 nan 0.000 0.458 112 A N -0.239 122.593 122.820 0.021 0.000 2.209 112 A HA 0.144 4.464 4.320 -0.001 0.000 0.212 112 A C 1.746 179.377 177.584 0.077 0.000 1.158 112 A CA 1.140 53.149 52.037 -0.047 0.000 0.742 112 A CB -0.236 18.614 19.000 -0.249 0.000 0.790 112 A HN 0.381 nan 8.150 nan 0.000 0.472 113 G N -2.725 106.172 108.800 0.161 0.000 2.192 113 G HA2 0.191 4.150 3.960 -0.001 0.000 0.193 113 G HA3 0.191 4.150 3.960 -0.001 0.000 0.193 113 G C 0.351 175.369 174.900 0.197 0.000 0.999 113 G CA 0.042 45.242 45.100 0.167 0.000 0.659 113 G HN 1.467 nan 8.290 nan 0.000 0.503 114 A N 0.433 123.412 122.820 0.264 0.000 2.440 114 A HA 0.653 4.973 4.320 -0.001 0.000 0.251 114 A C 1.339 178.955 177.584 0.053 0.000 1.089 114 A CA 1.043 53.132 52.037 0.087 0.000 0.779 114 A CB 0.345 19.343 19.000 -0.003 0.000 1.022 114 A HN 0.364 nan 8.150 nan 0.000 0.492 115 K N 0.717 121.118 120.400 0.001 0.000 2.097 115 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 115 K C 0.119 176.722 176.600 0.004 0.000 1.050 115 K CA 1.320 57.609 56.287 0.004 0.000 0.938 115 K CB -0.066 32.426 32.500 -0.013 0.000 0.718 115 K HN 0.686 nan 8.250 nan 0.000 0.442 116 K N 0.006 120.394 120.400 -0.019 0.000 2.536 116 K HA 0.403 4.723 4.320 -0.001 0.000 0.269 116 K C -1.533 175.046 176.600 -0.034 0.000 0.965 116 K CA -0.725 55.555 56.287 -0.010 0.000 0.860 116 K CB 3.056 35.547 32.500 -0.015 0.000 1.423 116 K HN -0.283 nan 8.250 nan 0.000 0.438 117 V N 2.257 122.171 119.914 -0.001 0.000 2.531 117 V HA 0.393 4.512 4.120 -0.001 0.000 0.301 117 V C -1.279 174.821 176.094 0.010 0.000 1.034 117 V CA -0.891 61.397 62.300 -0.019 0.000 0.865 117 V CB 1.569 33.423 31.823 0.052 0.000 0.995 117 V HN 0.528 nan 8.190 nan 0.000 0.424 118 L N 6.644 127.861 121.223 -0.009 0.000 2.305 118 L HA 0.665 5.005 4.340 -0.001 0.000 0.284 118 L C -0.566 176.340 176.870 0.059 0.000 1.013 118 L CA 0.050 54.910 54.840 0.033 0.000 0.819 118 L CB 1.214 43.286 42.059 0.021 0.000 1.227 118 L HN 0.550 nan 8.230 nan 0.000 0.417 119 I N 3.766 124.398 120.570 0.103 0.000 2.353 119 I HA 0.248 4.418 4.170 -0.001 0.000 0.293 119 I C 0.901 177.129 176.117 0.186 0.000 0.992 119 I CA -0.314 61.071 61.300 0.143 0.000 1.268 119 I CB 1.767 39.859 38.000 0.153 0.000 1.387 119 I HN 0.784 nan 8.210 nan 0.000 0.478 120 S N 4.687 120.515 115.700 0.214 0.000 2.942 120 S HA 0.560 5.030 4.470 -0.001 0.000 0.244 120 S C 0.181 174.928 174.600 0.246 0.000 1.011 120 S CA -0.210 58.187 58.200 0.329 0.000 1.102 120 S CB -0.406 62.978 63.200 0.307 0.000 0.812 120 S HN 0.754 nan 8.310 nan 0.000 0.486 121 A N 0.658 123.593 122.820 0.192 0.000 2.586 121 A HA 0.764 5.083 4.320 -0.001 0.000 0.290 121 A C -3.324 174.319 177.584 0.098 0.000 1.086 121 A CA -1.690 50.395 52.037 0.079 0.000 0.665 121 A CB 0.106 19.128 19.000 0.036 0.000 1.279 121 A HN 0.262 nan 8.150 nan 0.000 0.423 122 P HA 0.433 nan 4.420 nan 0.000 0.267 122 P C -0.565 176.770 177.300 0.058 0.000 1.200 122 P CA 0.456 63.591 63.100 0.057 0.000 0.772 122 P CB 0.904 32.622 31.700 0.030 0.000 0.855 123 A N 1.545 124.404 122.820 0.064 0.000 2.449 123 A HA 0.657 4.976 4.320 -0.001 0.000 0.302 123 A C -0.003 177.615 177.584 0.056 0.000 1.048 123 A CA -0.438 51.640 52.037 0.068 0.000 0.708 123 A CB 0.796 19.851 19.000 0.092 0.000 1.274 123 A HN 0.530 nan 8.150 nan 0.000 0.410 124 T N -0.279 114.305 114.554 0.050 0.000 2.788 124 T HA 0.720 5.069 4.350 -0.001 0.000 0.287 124 T C 0.768 175.498 174.700 0.050 0.000 1.007 124 T CA 0.359 62.484 62.100 0.042 0.000 1.005 124 T CB 1.029 69.918 68.868 0.033 0.000 1.012 124 T HN 2.665 nan 8.240 nan 0.000 0.530 125 G N 0.535 109.360 108.800 0.042 0.000 2.661 125 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.685 125 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.685 125 G C -0.754 174.172 174.900 0.043 0.000 1.298 125 G CA -0.320 44.806 45.100 0.044 0.000 0.855 125 G HN 1.050 nan 8.290 nan 0.000 0.560 126 D N 0.409 120.834 120.400 0.041 0.000 2.545 126 D HA 0.467 5.107 4.640 -0.001 0.000 0.227 126 D C 0.455 176.781 176.300 0.044 0.000 1.150 126 D CA 0.225 54.247 54.000 0.038 0.000 1.046 126 D CB -0.638 40.182 40.800 0.033 0.000 1.098 126 D HN 0.918 nan 8.370 nan 0.000 0.502 127 L N -0.564 120.687 121.223 0.047 0.000 2.409 127 L HA 0.650 4.990 4.340 -0.001 0.000 0.255 127 L C -0.573 176.327 176.870 0.050 0.000 1.027 127 L CA -1.205 53.666 54.840 0.053 0.000 0.834 127 L CB 1.015 43.112 42.059 0.064 0.000 1.426 127 L HN -0.246 nan 8.230 nan 0.000 0.411 128 K N -0.111 120.322 120.400 0.055 0.000 2.143 128 K HA 0.687 5.006 4.320 -0.001 0.000 0.272 128 K C -0.765 175.874 176.600 0.064 0.000 1.001 128 K CA -0.476 55.844 56.287 0.054 0.000 0.915 128 K CB 1.335 33.868 32.500 0.055 0.000 1.047 128 K HN 0.712 nan 8.250 nan 0.000 0.458 129 T N 3.606 118.195 114.554 0.058 0.000 2.758 129 T HA 0.409 4.758 4.350 -0.001 0.000 0.285 129 T C -0.408 174.332 174.700 0.066 0.000 0.981 129 T CA -0.608 61.533 62.100 0.068 0.000 0.965 129 T CB 0.372 69.275 68.868 0.059 0.000 0.927 129 T HN 0.246 nan 8.240 nan 0.000 0.448 130 I N 3.883 124.505 120.570 0.086 0.000 2.436 130 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 130 I C -0.332 175.844 176.117 0.097 0.000 1.010 130 I CA -0.995 60.358 61.300 0.088 0.000 1.098 130 I CB 1.825 39.897 38.000 0.120 0.000 1.266 130 I HN 0.303 nan 8.210 nan 0.000 0.434 131 V N 6.866 126.826 119.914 0.076 0.000 2.334 131 V HA 0.288 4.408 4.120 -0.001 0.000 0.281 131 V C -0.012 176.143 176.094 0.102 0.000 1.016 131 V CA -0.768 61.582 62.300 0.083 0.000 0.832 131 V CB 1.431 33.278 31.823 0.041 0.000 0.999 131 V HN 0.496 nan 8.190 nan 0.000 0.439 132 F N 5.782 125.730 119.950 -0.003 0.000 2.607 132 F HA 0.132 4.659 4.527 -0.001 0.000 0.374 132 F C 1.493 177.324 175.800 0.052 0.000 1.104 132 F CA 0.909 58.892 58.000 -0.028 0.000 1.296 132 F CB 0.232 39.133 39.000 -0.166 0.000 1.085 132 F HN 0.740 nan 8.300 nan 0.000 0.584 133 N N 2.182 120.662 118.700 -0.367 0.000 2.863 133 N HA -0.225 4.515 4.740 -0.001 0.000 0.245 133 N C 0.700 176.158 175.510 -0.086 0.000 1.001 133 N CA 1.553 54.521 53.050 -0.138 0.000 0.901 133 N CB -1.106 37.393 38.487 0.020 0.000 1.124 133 N HN 0.730 nan 8.380 nan 0.000 0.582 134 T N -0.783 113.717 114.554 -0.091 0.000 3.085 134 T HA 0.082 4.431 4.350 -0.001 0.000 0.241 134 T C 1.203 175.807 174.700 -0.160 0.000 0.988 134 T CA 0.933 62.962 62.100 -0.118 0.000 1.117 134 T CB 0.204 69.015 68.868 -0.094 0.000 0.978 134 T HN 0.458 nan 8.240 nan 0.000 0.454 135 N N 1.085 119.691 118.700 -0.156 0.000 2.217 135 N HA -0.029 4.711 4.740 -0.001 0.000 0.239 135 N C 0.996 176.384 175.510 -0.203 0.000 1.330 135 N CA -0.140 52.804 53.050 -0.177 0.000 0.838 135 N CB -0.743 37.691 38.487 -0.087 0.000 1.287 135 N HN 0.544 nan 8.380 nan 0.000 0.498 136 H N 0.006 118.908 119.070 -0.280 0.000 2.518 136 H HA 0.003 4.558 4.556 -0.001 0.000 0.292 136 H C 0.454 175.663 175.328 -0.197 0.000 1.068 136 H CA 0.840 56.713 56.048 -0.291 0.000 1.275 136 H CB 0.014 29.406 29.762 -0.616 0.000 1.375 136 H HN 0.334 nan 8.280 nan 0.000 0.563 137 Q N 0.347 119.809 119.800 -0.563 0.000 2.482 137 Q HA -0.046 4.293 4.340 -0.001 0.000 0.209 137 Q C 1.327 177.293 176.000 -0.056 0.000 0.961 137 Q CA 0.362 56.015 55.803 -0.251 0.000 0.945 137 Q CB 0.285 28.815 28.738 -0.346 0.000 1.012 137 Q HN 0.426 nan 8.270 nan 0.000 0.515 138 E N 0.263 120.428 120.200 -0.057 0.000 2.418 138 E HA -0.010 4.339 4.350 -0.001 0.000 0.197 138 E C -0.278 176.355 176.600 0.054 0.000 1.026 138 E CA 0.248 56.645 56.400 -0.005 0.000 0.862 138 E CB 0.254 29.945 29.700 -0.015 0.000 0.799 138 E HN 0.233 nan 8.360 nan 0.000 0.518 139 L N 0.920 122.217 121.223 0.125 0.000 2.349 139 L HA 0.163 4.503 4.340 -0.001 0.000 0.275 139 L C 0.552 177.498 176.870 0.128 0.000 1.115 139 L CA -0.174 54.761 54.840 0.158 0.000 0.820 139 L CB 0.986 43.202 42.059 0.263 0.000 1.135 139 L HN 0.057 nan 8.230 nan 0.000 0.445 140 D N -0.372 120.067 120.400 0.067 0.000 2.469 140 D HA 0.181 4.821 4.640 -0.001 0.000 0.213 140 D C 1.129 177.427 176.300 -0.003 0.000 1.135 140 D CA 0.444 54.462 54.000 0.029 0.000 0.834 140 D CB 0.983 41.797 40.800 0.022 0.000 1.009 140 D HN 0.669 nan 8.370 nan 0.000 0.507 141 G N 0.461 109.261 108.800 0.000 0.000 2.234 141 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.235 141 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.235 141 G C 1.179 176.076 174.900 -0.005 0.000 0.997 141 G CA 0.537 45.625 45.100 -0.021 0.000 0.623 141 G HN 0.761 nan 8.290 nan 0.000 0.514 142 S N 0.133 115.837 115.700 0.007 0.000 2.593 142 S HA 0.394 4.864 4.470 -0.001 0.000 0.217 142 S C 0.523 175.136 174.600 0.021 0.000 0.966 142 S CA 0.830 59.036 58.200 0.011 0.000 0.914 142 S CB 0.333 63.541 63.200 0.012 0.000 0.776 142 S HN 0.500 nan 8.310 nan 0.000 0.523 143 E N 2.004 122.220 120.200 0.028 0.000 2.354 143 E HA 0.323 4.672 4.350 -0.001 0.000 0.269 143 E C 1.192 177.813 176.600 0.035 0.000 1.036 143 E CA 0.368 56.791 56.400 0.037 0.000 0.876 143 E CB 1.106 30.836 29.700 0.049 0.000 1.009 143 E HN 0.435 nan 8.360 nan 0.000 0.416 144 T N -1.859 112.719 114.554 0.040 0.000 3.023 144 T HA 0.198 4.548 4.350 -0.001 0.000 0.249 144 T C 0.496 175.227 174.700 0.052 0.000 1.050 144 T CA -0.176 61.949 62.100 0.041 0.000 1.088 144 T CB 0.326 69.222 68.868 0.045 0.000 0.946 144 T HN 0.149 nan 8.240 nan 0.000 0.480 145 V N 1.891 121.842 119.914 0.060 0.000 2.638 145 V HA 0.718 4.838 4.120 -0.001 0.000 0.306 145 V C -0.875 175.262 176.094 0.072 0.000 1.052 145 V CA -0.894 61.450 62.300 0.073 0.000 0.885 145 V CB 2.033 33.910 31.823 0.089 0.000 0.999 145 V HN 0.237 nan 8.190 nan 0.000 0.424 146 V N 2.557 122.516 119.914 0.076 0.000 2.876 146 V HA 0.671 4.791 4.120 -0.001 0.000 0.312 146 V C -0.120 176.030 176.094 0.093 0.000 1.085 146 V CA -0.553 61.796 62.300 0.082 0.000 0.945 146 V CB 2.407 34.279 31.823 0.083 0.000 1.017 146 V HN 0.896 nan 8.190 nan 0.000 0.428 147 S N 1.712 117.471 115.700 0.098 0.000 2.509 147 S HA 0.587 5.057 4.470 -0.001 0.000 0.297 147 S C 0.926 175.602 174.600 0.127 0.000 1.118 147 S CA 0.190 58.460 58.200 0.116 0.000 1.074 147 S CB 1.551 64.816 63.200 0.109 0.000 1.038 147 S HN 1.162 nan 8.310 nan 0.000 0.498 148 G N 2.204 111.101 108.800 0.161 0.000 3.233 148 G HA2 0.509 4.469 3.960 -0.001 0.000 0.227 148 G HA3 0.509 4.469 3.960 -0.001 0.000 0.227 148 G C 0.806 175.865 174.900 0.264 0.000 1.175 148 G CA 0.366 45.562 45.100 0.160 0.000 0.781 148 G HN 1.653 nan 8.290 nan 0.000 0.542 149 A N -0.451 122.508 122.820 0.230 0.000 6.226 149 A HA 0.085 4.405 4.320 -0.001 0.000 0.254 149 A C 0.844 178.584 177.584 0.259 0.000 2.160 149 A CA 0.798 52.958 52.037 0.205 0.000 0.705 149 A CB -1.618 17.482 19.000 0.166 0.000 1.036 149 A HN 1.968 nan 8.150 nan 0.000 0.366 150 S N -1.689 114.097 115.700 0.144 0.000 2.739 150 S HA 0.555 5.025 4.470 -0.001 0.000 0.306 150 S C 1.424 176.039 174.600 0.025 0.000 1.115 150 S CA 0.218 58.385 58.200 -0.055 0.000 0.985 150 S CB 0.980 64.153 63.200 -0.045 0.000 1.133 150 S HN 2.395 nan 8.310 nan 0.000 0.541 151 C N -0.073 119.149 119.300 -0.129 0.000 2.432 151 C HA -0.011 4.448 4.460 -0.001 0.000 0.277 151 C C 2.549 177.558 174.990 0.032 0.000 1.249 151 C CA 1.315 60.438 59.018 0.176 0.000 1.725 151 C CB -2.298 25.614 27.740 0.286 0.000 2.028 151 C HN 0.900 nan 8.230 nan 0.000 0.477 152 T N 1.586 116.159 114.554 0.032 0.000 2.746 152 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 152 T C 1.862 176.449 174.700 -0.188 0.000 1.039 152 T CA 2.437 64.436 62.100 -0.170 0.000 1.142 152 T CB -0.774 68.140 68.868 0.077 0.000 0.866 152 T HN 0.723 nan 8.240 nan 0.000 0.444 153 T N 2.578 117.100 114.554 -0.053 0.000 2.720 153 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 153 T C 1.966 176.643 174.700 -0.038 0.000 1.037 153 T CA 0.970 63.054 62.100 -0.027 0.000 1.144 153 T CB -0.373 68.511 68.868 0.027 0.000 0.864 153 T HN 0.399 nan 8.240 nan 0.000 0.444 154 N N 1.194 119.899 118.700 0.009 0.000 2.223 154 N HA -0.096 4.644 4.740 -0.001 0.000 0.185 154 N C 2.251 177.720 175.510 -0.069 0.000 1.016 154 N CA 1.593 54.658 53.050 0.025 0.000 0.863 154 N CB -0.203 38.374 38.487 0.149 0.000 0.983 154 N HN 0.551 nan 8.380 nan 0.000 0.429 155 S N 0.592 116.133 115.700 -0.265 0.000 2.428 155 S HA -0.058 4.412 4.470 -0.001 0.000 0.230 155 S C 1.931 176.433 174.600 -0.163 0.000 1.014 155 S CA 0.390 58.410 58.200 -0.299 0.000 0.957 155 S CB -0.196 62.463 63.200 -0.902 0.000 0.784 155 S HN 0.230 nan 8.310 nan 0.000 0.499 156 L N 1.489 122.612 121.223 -0.167 0.000 2.202 156 L HA 0.500 4.839 4.340 -0.001 0.000 0.205 156 L C 2.545 179.346 176.870 -0.115 0.000 1.083 156 L CA 1.248 56.025 54.840 -0.106 0.000 0.790 156 L CB -1.096 40.912 42.059 -0.085 0.000 0.942 156 L HN 0.259 nan 8.230 nan 0.000 0.452 157 A N 0.878 123.625 122.820 -0.122 0.000 1.892 157 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 157 A C -0.087 177.367 177.584 -0.216 0.000 1.188 157 A CA 2.201 54.161 52.037 -0.128 0.000 0.631 157 A CB -2.143 16.804 19.000 -0.089 0.000 0.822 157 A HN 0.494 nan 8.150 nan 0.000 0.447 158 P HA -0.003 nan 4.420 nan 0.000 0.225 158 P C 1.467 178.352 177.300 -0.693 0.000 1.156 158 P CA 0.770 63.481 63.100 -0.649 0.000 0.787 158 P CB -0.057 30.927 31.700 -1.194 0.000 0.802 159 V N 0.547 120.178 119.914 -0.472 0.000 2.283 159 V HA -0.172 3.947 4.120 -0.001 0.000 0.243 159 V C 2.558 178.614 176.094 -0.063 0.000 1.039 159 V CA 2.240 64.455 62.300 -0.142 0.000 1.016 159 V CB -1.722 30.151 31.823 0.084 0.000 0.650 159 V HN 0.082 nan 8.190 nan 0.000 0.449 160 A N -0.070 122.708 122.820 -0.070 0.000 1.933 160 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 160 A C 2.318 179.881 177.584 -0.035 0.000 1.175 160 A CA 2.172 54.190 52.037 -0.031 0.000 0.628 160 A CB -0.492 18.487 19.000 -0.035 0.000 0.814 160 A HN 0.538 nan 8.150 nan 0.000 0.444 161 K N -0.286 120.066 120.400 -0.079 0.000 2.057 161 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 161 K C 1.769 178.344 176.600 -0.041 0.000 1.049 161 K CA 1.685 57.930 56.287 -0.070 0.000 0.931 161 K CB -0.274 32.162 32.500 -0.106 0.000 0.714 161 K HN 0.207 nan 8.250 nan 0.000 0.440 162 V N 1.634 121.524 119.914 -0.041 0.000 2.358 162 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 162 V C 2.313 178.470 176.094 0.105 0.000 1.047 162 V CA 1.599 63.910 62.300 0.018 0.000 1.035 162 V CB -0.342 31.508 31.823 0.044 0.000 0.658 162 V HN 0.324 nan 8.190 nan 0.000 0.452 163 L N 0.109 121.410 121.223 0.131 0.000 2.012 163 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 163 L C 2.448 179.440 176.870 0.204 0.000 1.073 163 L CA 2.143 57.126 54.840 0.238 0.000 0.748 163 L CB -0.734 41.395 42.059 0.118 0.000 0.891 163 L HN 0.416 nan 8.230 nan 0.000 0.431 164 N N 0.044 118.796 118.700 0.086 0.000 2.039 164 N HA -0.209 4.531 4.740 -0.001 0.000 0.193 164 N C 1.516 177.036 175.510 0.017 0.000 1.044 164 N CA 1.735 54.814 53.050 0.049 0.000 0.847 164 N CB -0.096 38.398 38.487 0.012 0.000 1.030 164 N HN 0.167 nan 8.380 nan 0.000 0.422 165 D N -0.179 120.211 120.400 -0.017 0.000 2.123 165 D HA -0.127 4.513 4.640 -0.001 0.000 0.196 165 D C 1.032 177.260 176.300 -0.121 0.000 0.992 165 D CA 1.275 55.238 54.000 -0.061 0.000 0.833 165 D CB -0.378 40.382 40.800 -0.067 0.000 0.954 165 D HN 0.430 nan 8.370 nan 0.000 0.455 166 D N -1.831 118.457 120.400 -0.186 0.000 2.301 166 D HA 0.061 4.701 4.640 -0.001 0.000 0.206 166 D C 1.101 176.937 176.300 -0.774 0.000 0.979 166 D CA 0.395 54.089 54.000 -0.510 0.000 0.874 166 D CB 0.171 40.561 40.800 -0.682 0.000 0.968 166 D HN 0.194 nan 8.370 nan 0.000 0.510 167 F N -0.593 119.347 119.950 -0.017 0.000 2.789 167 F HA 0.362 4.889 4.527 -0.000 0.000 0.320 167 F C 0.919 176.713 175.800 -0.009 0.000 1.079 167 F CA 0.109 58.103 58.000 -0.010 0.000 1.205 167 F CB 0.786 39.782 39.000 -0.005 0.000 1.046 167 F HN -0.126 nan 8.300 nan 0.000 0.586 168 G N 2.436 111.310 108.800 0.122 0.000 3.450 168 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.668 168 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.668 168 G C -1.056 173.895 174.900 0.086 0.000 0.941 168 G CA -0.747 44.396 45.100 0.073 0.000 0.766 168 G HN 0.232 nan 8.290 nan 0.000 0.451 169 L N 4.496 125.754 121.223 0.059 0.000 2.278 169 L HA 0.597 4.937 4.340 -0.001 0.000 0.287 169 L C 1.248 178.135 176.870 0.028 0.000 1.072 169 L CA -0.029 54.839 54.840 0.046 0.000 0.819 169 L CB 1.369 43.449 42.059 0.034 0.000 1.176 169 L HN 0.447 nan 8.230 nan 0.000 0.435 170 V N 4.012 123.942 119.914 0.026 0.000 2.256 170 V HA 0.049 4.169 4.120 -0.001 0.000 0.240 170 V C 0.694 176.794 176.094 0.010 0.000 1.036 170 V CA 1.481 63.791 62.300 0.016 0.000 1.008 170 V CB -0.612 31.220 31.823 0.015 0.000 0.648 170 V HN 0.947 nan 8.190 nan 0.000 0.453 171 E N -1.330 118.875 120.200 0.008 0.000 2.416 171 E HA 0.598 4.948 4.350 -0.001 0.000 0.280 171 E C -0.676 175.926 176.600 0.003 0.000 1.055 171 E CA -0.413 55.990 56.400 0.004 0.000 0.825 171 E CB 1.920 31.621 29.700 0.002 0.000 1.312 171 E HN 0.268 nan 8.360 nan 0.000 0.452 172 G N 0.452 109.253 108.800 0.001 0.000 2.623 172 G HA2 0.559 4.518 3.960 -0.001 0.000 0.290 172 G HA3 0.559 4.518 3.960 -0.001 0.000 0.290 172 G C -1.723 173.176 174.900 -0.002 0.000 1.437 172 G CA -0.883 44.217 45.100 -0.001 0.000 0.798 172 G HN 0.377 nan 8.290 nan 0.000 0.488 173 L N 0.762 121.983 121.223 -0.004 0.000 2.388 173 L HA 0.751 5.090 4.340 -0.001 0.000 0.264 173 L C -0.254 176.613 176.870 -0.005 0.000 0.998 173 L CA -0.866 53.972 54.840 -0.004 0.000 0.817 173 L CB 2.537 44.593 42.059 -0.005 0.000 1.338 173 L HN 0.599 nan 8.230 nan 0.000 0.414 174 M N 1.532 121.130 119.600 -0.003 0.000 2.530 174 M HA 0.571 5.051 4.480 -0.001 0.000 0.307 174 M C -1.642 174.659 176.300 0.002 0.000 1.161 174 M CA -0.098 55.201 55.300 -0.002 0.000 0.903 174 M CB 2.458 35.058 32.600 -0.000 0.000 1.711 174 M HN 0.539 nan 8.290 nan 0.000 0.451 175 T N 2.142 116.697 114.554 0.002 0.000 2.848 175 T HA 0.373 4.723 4.350 -0.001 0.000 0.285 175 T C -0.812 173.905 174.700 0.029 0.000 0.995 175 T CA -0.358 61.749 62.100 0.012 0.000 0.970 175 T CB 1.573 70.441 68.868 0.001 0.000 0.976 175 T HN 0.699 nan 8.240 nan 0.000 0.441 176 T N 3.336 117.933 114.554 0.071 0.000 2.758 176 T HA 0.534 4.883 4.350 -0.001 0.000 0.285 176 T C -0.282 174.491 174.700 0.121 0.000 0.981 176 T CA -0.653 61.526 62.100 0.130 0.000 0.965 176 T CB -0.256 68.774 68.868 0.269 0.000 0.927 176 T HN 0.340 nan 8.240 nan 0.000 0.448 177 I N 6.919 127.527 120.570 0.062 0.000 2.294 177 I HA 0.287 4.457 4.170 -0.001 0.000 0.295 177 I C 0.603 176.753 176.117 0.056 0.000 1.098 177 I CA -0.276 61.054 61.300 0.049 0.000 1.277 177 I CB 0.046 38.044 38.000 -0.004 0.000 1.434 177 I HN 0.561 nan 8.210 nan 0.000 0.498 178 H N 5.424 124.496 119.070 0.002 0.000 2.492 178 H HA 0.707 5.263 4.556 -0.001 0.000 0.345 178 H C -0.484 174.836 175.328 -0.014 0.000 1.136 178 H CA -0.878 55.158 56.048 -0.021 0.000 1.202 178 H CB 1.942 31.722 29.762 0.029 0.000 1.524 178 H HN 0.609 nan 8.280 nan 0.000 0.506 179 A N 4.007 126.801 122.820 -0.044 0.000 2.425 179 A HA 0.205 4.524 4.320 -0.001 0.000 0.242 179 A C -0.524 177.187 177.584 0.213 0.000 1.077 179 A CA -0.306 51.732 52.037 0.002 0.000 0.781 179 A CB -0.389 18.489 19.000 -0.204 0.000 1.020 179 A HN 0.680 nan 8.150 nan 0.000 0.494 180 Y N 0.376 120.747 120.300 0.119 0.000 2.379 180 Y HA 0.543 5.093 4.550 -0.001 0.000 0.337 180 Y C 0.626 176.585 175.900 0.099 0.000 1.238 180 Y CA -0.212 57.947 58.100 0.098 0.000 1.405 180 Y CB 0.191 38.685 38.460 0.056 0.000 1.310 180 Y HN 0.764 nan 8.280 nan 0.000 0.569 181 T N -1.725 112.982 114.554 0.255 0.000 2.831 181 T HA 0.509 4.859 4.350 -0.001 0.000 0.287 181 T C 0.998 175.811 174.700 0.189 0.000 1.070 181 T CA -0.581 61.612 62.100 0.155 0.000 1.010 181 T CB 1.179 70.108 68.868 0.102 0.000 1.264 181 T HN 0.895 nan 8.240 nan 0.000 0.532 182 G N 0.334 109.214 108.800 0.133 0.000 2.498 182 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.219 182 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.219 182 G C 0.928 175.899 174.900 0.118 0.000 1.119 182 G CA 0.887 46.063 45.100 0.127 0.000 0.766 182 G HN 0.957 nan 8.290 nan 0.000 0.552 183 D N -0.120 120.348 120.400 0.114 0.000 2.336 183 D HA 0.031 4.671 4.640 -0.001 0.000 0.228 183 D C 0.478 176.917 176.300 0.232 0.000 1.120 183 D CA -0.108 53.977 54.000 0.142 0.000 0.839 183 D CB -0.059 40.811 40.800 0.117 0.000 0.932 183 D HN 0.271 nan 8.370 nan 0.000 0.509 184 Q N 0.297 120.200 119.800 0.172 0.000 2.222 184 Q HA 0.279 4.619 4.340 -0.001 0.000 0.252 184 Q C -0.366 175.709 176.000 0.126 0.000 0.926 184 Q CA -0.822 55.073 55.803 0.153 0.000 0.899 184 Q CB 1.276 30.084 28.738 0.115 0.000 1.250 184 Q HN 0.025 nan 8.270 nan 0.000 0.441 185 N N 0.447 119.217 118.700 0.118 0.000 2.525 185 N HA 0.069 4.808 4.740 -0.001 0.000 0.271 185 N C 0.535 176.051 175.510 0.009 0.000 1.194 185 N CA 0.158 53.250 53.050 0.070 0.000 0.964 185 N CB 1.158 39.693 38.487 0.080 0.000 1.126 185 N HN 0.523 nan 8.380 nan 0.000 0.452 186 T N 0.780 115.335 114.554 0.002 0.000 2.701 186 T HA -0.062 4.288 4.350 -0.001 0.000 0.263 186 T C 0.603 175.278 174.700 -0.041 0.000 1.040 186 T CA 1.218 63.300 62.100 -0.031 0.000 1.147 186 T CB 0.054 68.917 68.868 -0.008 0.000 0.865 186 T HN 0.400 nan 8.240 nan 0.000 0.426 187 Q N 1.365 121.155 119.800 -0.017 0.000 2.297 187 Q HA 0.286 4.625 4.340 -0.001 0.000 0.268 187 Q C -1.074 174.924 176.000 -0.005 0.000 1.045 187 Q CA -0.663 55.130 55.803 -0.017 0.000 0.861 187 Q CB 1.007 29.738 28.738 -0.010 0.000 1.344 187 Q HN 0.255 nan 8.270 nan 0.000 0.452 188 D N 1.404 121.800 120.400 -0.006 0.000 2.661 188 D HA 0.209 4.848 4.640 -0.001 0.000 0.244 188 D C -0.569 175.738 176.300 0.013 0.000 1.196 188 D CA 0.775 54.777 54.000 0.004 0.000 0.881 188 D CB 0.171 40.971 40.800 -0.000 0.000 1.141 188 D HN 0.536 nan 8.370 nan 0.000 0.530 189 A N 3.692 126.529 122.820 0.028 0.000 2.609 189 A HA 0.661 4.981 4.320 -0.001 0.000 0.291 189 A C -2.765 174.848 177.584 0.049 0.000 1.096 189 A CA -1.467 50.588 52.037 0.030 0.000 0.684 189 A CB 1.125 20.139 19.000 0.023 0.000 1.282 189 A HN 0.225 nan 8.150 nan 0.000 0.412 190 P HA 0.104 nan 4.420 nan 0.000 0.265 190 P C -0.857 176.488 177.300 0.075 0.000 1.187 190 P CA 0.513 63.645 63.100 0.053 0.000 0.766 190 P CB 0.172 31.890 31.700 0.029 0.000 0.820 191 H N 2.970 122.045 119.070 0.009 0.000 2.469 191 H HA 0.215 4.771 4.556 -0.001 0.000 0.342 191 H C 1.180 176.518 175.328 0.017 0.000 1.115 191 H CA -0.599 55.456 56.048 0.012 0.000 1.204 191 H CB 1.201 30.966 29.762 0.005 0.000 1.492 191 H HN 0.378 nan 8.280 nan 0.000 0.499 192 R N 3.156 123.441 120.500 -0.358 0.000 2.105 192 R HA -0.119 4.220 4.340 -0.001 0.000 0.239 192 R C 0.763 177.075 176.300 0.019 0.000 1.135 192 R CA 1.543 57.563 56.100 -0.135 0.000 0.967 192 R CB 0.219 30.422 30.300 -0.162 0.000 0.861 192 R HN 0.494 nan 8.270 nan 0.000 0.442 193 K N -1.157 119.347 120.400 0.173 0.000 2.417 193 K HA 0.122 4.441 4.320 -0.001 0.000 0.196 193 K C 0.547 177.251 176.600 0.172 0.000 1.023 193 K CA 0.496 56.902 56.287 0.199 0.000 1.122 193 K CB 0.798 33.429 32.500 0.218 0.000 0.850 193 K HN 0.467 nan 8.250 nan 0.000 0.521 194 G N 2.028 110.941 108.800 0.188 0.000 2.155 194 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.257 194 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.257 194 G C -0.371 174.553 174.900 0.040 0.000 0.983 194 G CA 0.309 45.467 45.100 0.096 0.000 0.676 194 G HN 0.407 nan 8.290 nan 0.000 0.528 195 D N 0.505 120.898 120.400 -0.012 0.000 2.352 195 D HA 0.276 4.915 4.640 -0.001 0.000 0.245 195 D C 1.575 177.791 176.300 -0.139 0.000 1.224 195 D CA -0.282 53.628 54.000 -0.151 0.000 0.879 195 D CB 0.373 40.966 40.800 -0.344 0.000 1.057 195 D HN 0.377 nan 8.370 nan 0.000 0.491 196 K N 2.588 122.947 120.400 -0.069 0.000 2.442 196 K HA -0.069 4.251 4.320 -0.001 0.000 0.198 196 K C 1.544 178.110 176.600 -0.057 0.000 1.042 196 K CA 0.663 56.926 56.287 -0.041 0.000 0.958 196 K CB 0.630 33.117 32.500 -0.022 0.000 0.766 196 K HN 0.319 nan 8.250 nan 0.000 0.474 197 R N 0.021 120.464 120.500 -0.094 0.000 2.102 197 R HA 0.140 4.480 4.340 -0.001 0.000 0.208 197 R C 1.987 178.219 176.300 -0.113 0.000 1.131 197 R CA 0.184 56.234 56.100 -0.084 0.000 1.054 197 R CB 0.091 30.347 30.300 -0.073 0.000 0.954 197 R HN -0.021 nan 8.270 nan 0.000 0.465 198 R N 0.714 121.082 120.500 -0.219 0.000 2.293 198 R HA -0.020 4.320 4.340 -0.001 0.000 0.219 198 R C 1.769 177.994 176.300 -0.125 0.000 1.091 198 R CA 0.896 56.843 56.100 -0.256 0.000 1.004 198 R CB -0.094 29.891 30.300 -0.525 0.000 0.865 198 R HN 0.184 nan 8.270 nan 0.000 0.469 199 A N 0.930 123.698 122.820 -0.087 0.000 2.168 199 A HA -0.027 4.293 4.320 -0.001 0.000 0.215 199 A C 0.627 178.235 177.584 0.039 0.000 1.152 199 A CA 0.592 52.668 52.037 0.066 0.000 0.716 199 A CB 0.054 19.089 19.000 0.059 0.000 0.794 199 A HN 0.010 nan 8.150 nan 0.000 0.465 200 R N -0.573 119.927 120.500 -0.000 0.000 2.532 200 R HA 0.534 4.874 4.340 -0.001 0.000 0.272 200 R C 0.208 176.493 176.300 -0.024 0.000 1.032 200 R CA -0.035 56.058 56.100 -0.012 0.000 1.089 200 R CB 0.163 30.449 30.300 -0.022 0.000 1.098 200 R HN 0.177 nan 8.270 nan 0.000 0.526 201 A N 1.580 124.378 122.820 -0.037 0.000 2.550 201 A HA 0.132 4.451 4.320 -0.001 0.000 0.263 201 A C 1.446 178.960 177.584 -0.116 0.000 1.065 201 A CA 0.810 52.806 52.037 -0.070 0.000 0.786 201 A CB -0.297 18.664 19.000 -0.065 0.000 0.985 201 A HN 0.843 nan 8.150 nan 0.000 0.518 202 A N 3.289 126.002 122.820 -0.177 0.000 1.908 202 A HA 0.120 4.439 4.320 -0.001 0.000 0.218 202 A C 2.032 179.346 177.584 -0.451 0.000 1.181 202 A CA 1.981 53.848 52.037 -0.283 0.000 0.627 202 A CB -0.413 18.371 19.000 -0.359 0.000 0.818 202 A HN 1.836 nan 8.150 nan 0.000 0.445 203 A N -1.168 121.346 122.820 -0.510 0.000 2.415 203 A HA 0.338 4.657 4.320 -0.001 0.000 0.248 203 A C 0.838 178.332 177.584 -0.149 0.000 1.299 203 A CA 0.186 51.979 52.037 -0.406 0.000 0.899 203 A CB 0.046 18.809 19.000 -0.396 0.000 0.997 203 A HN 0.324 nan 8.150 nan 0.000 0.506 204 E N -0.217 119.915 120.200 -0.114 0.000 2.714 204 E HA 0.163 4.513 4.350 -0.001 0.000 0.219 204 E C -1.061 175.518 176.600 -0.035 0.000 0.979 204 E CA 0.002 56.368 56.400 -0.057 0.000 1.092 204 E CB 0.131 29.800 29.700 -0.051 0.000 1.049 204 E HN 0.673 nan 8.360 nan 0.000 0.487 205 N N 0.116 118.797 118.700 -0.032 0.000 2.331 205 N HA 0.387 5.127 4.740 -0.001 0.000 0.280 205 N C -0.987 174.526 175.510 0.005 0.000 1.155 205 N CA -0.551 52.490 53.050 -0.015 0.000 0.822 205 N CB 2.236 40.709 38.487 -0.023 0.000 1.619 205 N HN -0.135 nan 8.380 nan 0.000 0.476 206 I N 2.126 122.702 120.570 0.010 0.000 2.379 206 I HA 0.267 4.437 4.170 -0.001 0.000 0.290 206 I C -0.430 175.692 176.117 0.009 0.000 1.063 206 I CA 0.083 61.393 61.300 0.018 0.000 1.351 206 I CB 0.242 38.252 38.000 0.016 0.000 1.410 206 I HN 0.336 nan 8.210 nan 0.000 0.505 207 I N 9.073 129.651 120.570 0.014 0.000 2.420 207 I HA 0.310 4.479 4.170 -0.001 0.000 0.282 207 I C -2.358 173.757 176.117 -0.004 0.000 1.019 207 I CA -2.052 59.247 61.300 -0.001 0.000 1.130 207 I CB 1.489 39.486 38.000 -0.006 0.000 1.262 207 I HN 0.239 nan 8.210 nan 0.000 0.454 208 P HA 0.138 nan 4.420 nan 0.000 0.271 208 P C -0.843 176.440 177.300 -0.028 0.000 1.216 208 P CA -0.020 63.071 63.100 -0.013 0.000 0.771 208 P CB 0.581 32.273 31.700 -0.014 0.000 0.864 209 N N 0.023 118.705 118.700 -0.030 0.000 2.708 209 N HA 0.244 4.984 4.740 -0.001 0.000 0.257 209 N C -0.869 174.615 175.510 -0.043 0.000 1.373 209 N CA -0.444 52.576 53.050 -0.049 0.000 0.843 209 N CB 1.759 40.204 38.487 -0.070 0.000 1.503 209 N HN 0.373 nan 8.380 nan 0.000 0.504 210 S N -0.165 115.505 115.700 -0.050 0.000 2.614 210 S HA 0.522 4.992 4.470 -0.001 0.000 0.265 210 S C 0.109 174.682 174.600 -0.045 0.000 1.303 210 S CA -0.110 58.066 58.200 -0.040 0.000 1.000 210 S CB 1.742 64.918 63.200 -0.039 0.000 0.935 210 S HN 0.579 nan 8.310 nan 0.000 0.551 211 T N -1.158 113.378 114.554 -0.031 0.000 2.821 211 T HA 0.585 4.934 4.350 -0.001 0.000 0.306 211 T C 0.835 175.524 174.700 -0.017 0.000 1.313 211 T CA -0.093 61.990 62.100 -0.029 0.000 1.012 211 T CB 0.941 69.796 68.868 -0.023 0.000 1.298 211 T HN 0.831 nan 8.240 nan 0.000 0.502 212 G N 0.733 109.525 108.800 -0.015 0.000 2.662 212 G HA2 0.331 4.290 3.960 -0.001 0.000 0.212 212 G HA3 0.331 4.290 3.960 -0.001 0.000 0.212 212 G C 1.774 176.672 174.900 -0.003 0.000 1.141 212 G CA 1.007 46.102 45.100 -0.007 0.000 0.797 212 G HN 1.141 nan 8.290 nan 0.000 0.531 213 A N 1.514 124.332 122.820 -0.002 0.000 1.916 213 A HA -0.157 4.163 4.320 -0.001 0.000 0.224 213 A C 2.732 180.312 177.584 -0.005 0.000 1.366 213 A CA 3.248 55.284 52.037 -0.002 0.000 0.692 213 A CB -1.048 17.951 19.000 -0.001 0.000 0.841 213 A HN 1.017 nan 8.150 nan 0.000 0.480 214 A N -2.171 120.646 122.820 -0.005 0.000 1.935 214 A HA 0.069 4.389 4.320 -0.001 0.000 0.214 214 A C 2.043 179.624 177.584 -0.005 0.000 1.178 214 A CA 2.029 54.062 52.037 -0.007 0.000 0.640 214 A CB -0.289 18.708 19.000 -0.005 0.000 0.825 214 A HN 0.400 nan 8.150 nan 0.000 0.447 215 K N 0.386 120.784 120.400 -0.003 0.000 2.097 215 K HA 0.104 4.424 4.320 -0.001 0.000 0.205 215 K C 1.274 177.874 176.600 -0.001 0.000 1.050 215 K CA 1.342 57.627 56.287 -0.002 0.000 0.938 215 K CB -0.377 32.121 32.500 -0.003 0.000 0.718 215 K HN 0.334 nan 8.250 nan 0.000 0.442 216 A N 0.010 122.831 122.820 0.001 0.000 2.684 216 A HA 0.217 4.537 4.320 -0.001 0.000 0.288 216 A C 1.194 178.781 177.584 0.004 0.000 1.337 216 A CA -0.251 51.789 52.037 0.004 0.000 0.946 216 A CB -0.487 18.518 19.000 0.009 0.000 1.093 216 A HN 0.265 nan 8.150 nan 0.000 0.543 217 I N -0.401 120.168 120.570 -0.002 0.000 2.761 217 I HA 0.020 4.189 4.170 -0.001 0.000 0.261 217 I C 2.072 178.184 176.117 -0.008 0.000 1.198 217 I CA 1.377 62.672 61.300 -0.008 0.000 1.482 217 I CB -0.138 37.853 38.000 -0.015 0.000 1.100 217 I HN 0.288 nan 8.210 nan 0.000 0.445 218 G N 0.050 108.848 108.800 -0.005 0.000 2.509 218 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.218 218 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.218 218 G C 1.702 176.601 174.900 -0.002 0.000 1.124 218 G CA 0.380 45.477 45.100 -0.005 0.000 0.776 218 G HN 0.368 nan 8.290 nan 0.000 0.547 219 K N -0.267 120.136 120.400 0.004 0.000 2.211 219 K HA 0.061 4.381 4.320 -0.001 0.000 0.203 219 K C 2.232 178.835 176.600 0.006 0.000 1.050 219 K CA 0.702 56.994 56.287 0.009 0.000 0.945 219 K CB 0.109 32.620 32.500 0.019 0.000 0.732 219 K HN 0.264 nan 8.250 nan 0.000 0.451 220 V N 0.780 120.694 119.914 -0.000 0.000 2.672 220 V HA 0.064 4.183 4.120 -0.001 0.000 0.242 220 V C 0.923 177.002 176.094 -0.025 0.000 1.059 220 V CA 0.665 62.960 62.300 -0.009 0.000 1.081 220 V CB 0.235 32.054 31.823 -0.006 0.000 0.752 220 V HN 0.140 nan 8.190 nan 0.000 0.472 221 I N 1.286 121.841 120.570 -0.025 0.000 2.503 221 I HA 0.245 4.414 4.170 -0.001 0.000 0.277 221 I C -2.012 174.091 176.117 -0.023 0.000 1.078 221 I CA -1.502 59.779 61.300 -0.032 0.000 1.184 221 I CB 1.626 39.604 38.000 -0.038 0.000 1.353 221 I HN 0.127 nan 8.210 nan 0.000 0.490 222 P HA -0.193 nan 4.420 nan 0.000 0.218 222 P C 1.383 178.674 177.300 -0.014 0.000 1.149 222 P CA 1.071 64.162 63.100 -0.015 0.000 0.817 222 P CB 0.110 31.801 31.700 -0.014 0.000 0.785 223 E N 0.888 121.077 120.200 -0.018 0.000 2.463 223 E HA -0.145 4.205 4.350 -0.001 0.000 0.201 223 E C 1.332 177.925 176.600 -0.012 0.000 1.045 223 E CA 0.936 57.327 56.400 -0.016 0.000 0.872 223 E CB -0.896 28.792 29.700 -0.020 0.000 0.797 223 E HN 0.432 nan 8.360 nan 0.000 0.538 224 I N -1.500 119.062 120.570 -0.012 0.000 3.833 224 I HA 0.335 4.505 4.170 -0.001 0.000 0.328 224 I C -0.214 175.899 176.117 -0.007 0.000 1.554 224 I CA -0.856 60.440 61.300 -0.008 0.000 1.116 224 I CB 0.194 38.190 38.000 -0.008 0.000 1.182 224 I HN -0.327 nan 8.210 nan 0.000 0.459 225 D N 2.364 122.760 120.400 -0.006 0.000 2.493 225 D HA 0.280 4.920 4.640 -0.001 0.000 0.240 225 D C 1.538 177.836 176.300 -0.003 0.000 1.142 225 D CA 2.027 56.025 54.000 -0.004 0.000 0.872 225 D CB 0.874 41.672 40.800 -0.003 0.000 1.173 225 D HN 0.587 nan 8.370 nan 0.000 0.467 226 G N 3.495 112.294 108.800 -0.002 0.000 2.162 226 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 226 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 226 G C 0.991 175.891 174.900 -0.001 0.000 0.976 226 G CA 0.707 45.806 45.100 -0.001 0.000 0.655 226 G HN 0.594 nan 8.290 nan 0.000 0.533 227 K N -0.865 119.534 120.400 -0.001 0.000 2.354 227 K HA 0.453 4.773 4.320 -0.001 0.000 0.194 227 K C 0.823 177.423 176.600 -0.001 0.000 1.038 227 K CA 0.157 56.444 56.287 -0.000 0.000 1.052 227 K CB 0.555 33.055 32.500 0.001 0.000 0.861 227 K HN 0.387 nan 8.250 nan 0.000 0.535 228 L N 0.444 121.665 121.223 -0.002 0.000 2.341 228 L HA 0.468 4.807 4.340 -0.001 0.000 0.267 228 L C -0.970 175.898 176.870 -0.003 0.000 1.009 228 L CA -0.963 53.875 54.840 -0.003 0.000 0.819 228 L CB 1.814 43.870 42.059 -0.005 0.000 1.323 228 L HN -0.104 nan 8.230 nan 0.000 0.425 229 D N -0.396 120.002 120.400 -0.003 0.000 2.639 229 D HA 0.797 5.436 4.640 -0.001 0.000 0.271 229 D C -0.795 175.503 176.300 -0.003 0.000 1.254 229 D CA 0.377 54.375 54.000 -0.003 0.000 0.810 229 D CB 2.505 43.302 40.800 -0.003 0.000 1.351 229 D HN 0.793 nan 8.370 nan 0.000 0.427 230 G N -1.341 107.457 108.800 -0.003 0.000 2.343 230 G HA2 0.575 4.535 3.960 -0.001 0.000 0.289 230 G HA3 0.575 4.535 3.960 -0.001 0.000 0.289 230 G C -0.731 174.168 174.900 -0.001 0.000 1.295 230 G CA 0.047 45.147 45.100 -0.001 0.000 0.869 230 G HN 0.862 nan 8.290 nan 0.000 0.522 231 G N -1.576 107.226 108.800 0.003 0.000 2.911 231 G HA2 1.019 4.979 3.960 -0.001 0.000 0.299 231 G HA3 1.019 4.979 3.960 -0.001 0.000 0.299 231 G C -0.793 174.116 174.900 0.015 0.000 1.283 231 G CA 0.483 45.584 45.100 0.001 0.000 0.805 231 G HN 2.071 nan 8.290 nan 0.000 0.548 232 A N -0.896 121.929 122.820 0.008 0.000 2.469 232 A HA 0.810 5.130 4.320 -0.001 0.000 0.299 232 A C -1.240 176.358 177.584 0.023 0.000 1.098 232 A CA -0.558 51.496 52.037 0.028 0.000 0.737 232 A CB 2.033 21.031 19.000 -0.002 0.000 1.312 232 A HN 0.369 nan 8.150 nan 0.000 0.414 233 Q N 1.628 121.457 119.800 0.047 0.000 2.327 233 Q HA 0.356 4.696 4.340 -0.001 0.000 0.270 233 Q C -0.981 175.064 176.000 0.075 0.000 1.022 233 Q CA -0.670 55.157 55.803 0.041 0.000 0.773 233 Q CB 1.945 30.703 28.738 0.033 0.000 1.251 233 Q HN 0.617 nan 8.270 nan 0.000 0.457 234 R N 1.430 121.969 120.500 0.065 0.000 2.298 234 R HA 0.430 4.769 4.340 -0.001 0.000 0.310 234 R C 0.315 176.683 176.300 0.113 0.000 1.068 234 R CA -0.205 55.961 56.100 0.110 0.000 0.957 234 R CB 0.533 30.883 30.300 0.083 0.000 1.003 234 R HN 0.512 nan 8.270 nan 0.000 0.454 235 V N 0.553 120.557 119.914 0.150 0.000 3.126 235 V HA 0.649 4.769 4.120 -0.001 0.000 0.314 235 V C -2.475 173.747 176.094 0.214 0.000 1.138 235 V CA -2.621 59.758 62.300 0.132 0.000 1.034 235 V CB 2.539 34.418 31.823 0.092 0.000 1.075 235 V HN 0.443 nan 8.190 nan 0.000 0.442 236 P HA 0.312 nan 4.420 nan 0.000 0.220 236 P C -0.411 177.053 177.300 0.274 0.000 1.806 236 P CA 0.048 63.309 63.100 0.268 0.000 0.976 236 P CB -0.052 31.713 31.700 0.108 0.000 1.952 237 V N -2.158 117.883 119.914 0.211 0.000 2.667 237 V HA 0.788 4.908 4.120 -0.001 0.000 0.308 237 V C 1.116 177.067 176.094 -0.238 0.000 1.048 237 V CA -0.694 61.637 62.300 0.052 0.000 0.928 237 V CB 1.650 33.471 31.823 -0.002 0.000 1.004 237 V HN 0.081 nan 8.190 nan 0.000 0.444 238 A N 2.661 125.289 122.820 -0.319 0.000 2.067 238 A HA 0.375 4.695 4.320 -0.001 0.000 0.217 238 A C 1.179 178.500 177.584 -0.439 0.000 1.156 238 A CA 1.464 53.109 52.037 -0.654 0.000 0.683 238 A CB -0.178 18.657 19.000 -0.276 0.000 0.808 238 A HN 1.154 nan 8.150 nan 0.000 0.455 239 T N -2.448 111.951 114.554 -0.257 0.000 2.830 239 T HA 0.539 4.888 4.350 -0.001 0.000 0.322 239 T C -0.792 173.807 174.700 -0.170 0.000 1.501 239 T CA 0.609 62.587 62.100 -0.202 0.000 1.036 239 T CB 1.313 70.095 68.868 -0.142 0.000 1.379 239 T HN 1.878 nan 8.240 nan 0.000 0.493 240 G N 1.818 110.493 108.800 -0.208 0.000 3.069 240 G HA2 0.334 4.294 3.960 -0.001 0.000 0.686 240 G HA3 0.334 4.294 3.960 -0.001 0.000 0.686 240 G C -0.812 173.940 174.900 -0.245 0.000 1.161 240 G CA -0.171 44.820 45.100 -0.182 0.000 0.804 240 G HN 0.953 nan 8.290 nan 0.000 0.608 241 S N -0.066 115.422 115.700 -0.354 0.000 2.607 241 S HA 0.839 5.309 4.470 -0.001 0.000 0.273 241 S C -1.193 173.218 174.600 -0.314 0.000 1.148 241 S CA -0.783 57.096 58.200 -0.535 0.000 0.833 241 S CB 2.106 64.544 63.200 -1.271 0.000 1.130 241 S HN 1.672 nan 8.310 nan 0.000 0.470 242 L N 1.483 122.584 121.223 -0.203 0.000 2.436 242 L HA 0.683 5.023 4.340 -0.001 0.000 0.268 242 L C -0.944 175.928 176.870 0.003 0.000 0.974 242 L CA 0.178 54.870 54.840 -0.247 0.000 0.826 242 L CB 2.070 43.749 42.059 -0.634 0.000 1.291 242 L HN 0.685 nan 8.230 nan 0.000 0.406 243 T N 3.962 118.556 114.554 0.066 0.000 2.756 243 T HA 0.416 4.766 4.350 -0.001 0.000 0.290 243 T C -0.597 174.062 174.700 -0.070 0.000 0.985 243 T CA -0.359 61.773 62.100 0.052 0.000 0.955 243 T CB 0.530 69.431 68.868 0.055 0.000 0.930 243 T HN 0.538 nan 8.240 nan 0.000 0.451 244 E N 2.366 122.526 120.200 -0.066 0.000 2.197 244 E HA 0.450 4.800 4.350 -0.001 0.000 0.281 244 E C -0.975 175.604 176.600 -0.036 0.000 0.995 244 E CA -0.825 55.528 56.400 -0.079 0.000 0.808 244 E CB 1.606 31.256 29.700 -0.083 0.000 1.093 244 E HN 0.237 nan 8.360 nan 0.000 0.394 245 L N 2.728 123.937 121.223 -0.024 0.000 2.349 245 L HA 0.368 4.708 4.340 -0.001 0.000 0.278 245 L C -0.970 175.897 176.870 -0.006 0.000 0.996 245 L CA -0.126 54.711 54.840 -0.005 0.000 0.825 245 L CB 1.993 44.062 42.059 0.017 0.000 1.243 245 L HN 0.339 nan 8.230 nan 0.000 0.412 246 T N 5.168 119.716 114.554 -0.009 0.000 2.770 246 T HA 0.702 5.052 4.350 -0.001 0.000 0.283 246 T C -0.586 174.108 174.700 -0.010 0.000 0.988 246 T CA -0.379 61.713 62.100 -0.012 0.000 0.957 246 T CB 1.193 70.052 68.868 -0.015 0.000 0.930 246 T HN 0.576 nan 8.240 nan 0.000 0.443 247 V N 0.882 120.788 119.914 -0.014 0.000 2.962 247 V HA 0.866 4.986 4.120 -0.001 0.000 0.313 247 V C -0.708 175.376 176.094 -0.017 0.000 1.099 247 V CA -1.013 61.280 62.300 -0.012 0.000 0.971 247 V CB 1.935 33.753 31.823 -0.007 0.000 1.028 247 V HN 0.541 nan 8.190 nan 0.000 0.430 248 V N 4.197 124.107 119.914 -0.008 0.000 2.398 248 V HA 0.554 4.674 4.120 -0.001 0.000 0.286 248 V C -0.047 176.050 176.094 0.005 0.000 1.026 248 V CA -0.326 61.971 62.300 -0.005 0.000 0.868 248 V CB 1.175 32.998 31.823 -0.000 0.000 0.982 248 V HN 0.790 nan 8.190 nan 0.000 0.443 249 L N 3.124 124.350 121.223 0.006 0.000 2.330 249 L HA 0.530 4.869 4.340 -0.001 0.000 0.271 249 L C 1.140 178.040 176.870 0.051 0.000 1.013 249 L CA -0.534 54.328 54.840 0.038 0.000 0.816 249 L CB 2.108 44.186 42.059 0.033 0.000 1.287 249 L HN 0.549 nan 8.230 nan 0.000 0.435 250 E N 0.563 120.806 120.200 0.071 0.000 2.046 250 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 250 E C 0.131 176.773 176.600 0.070 0.000 0.982 250 E CA 0.943 57.377 56.400 0.058 0.000 0.800 250 E CB 0.255 29.984 29.700 0.048 0.000 0.756 250 E HN 0.347 nan 8.360 nan 0.000 0.449 251 K N 1.753 122.223 120.400 0.117 0.000 2.489 251 K HA -0.025 4.295 4.320 -0.001 0.000 0.278 251 K C -0.071 176.589 176.600 0.100 0.000 1.000 251 K CA 0.120 56.487 56.287 0.133 0.000 1.012 251 K CB 0.507 33.158 32.500 0.251 0.000 0.903 251 K HN 0.027 nan 8.250 nan 0.000 0.485 252 Q N 1.709 121.553 119.800 0.073 0.000 2.212 252 Q HA 0.065 4.405 4.340 -0.001 0.000 0.238 252 Q C -0.356 175.675 176.000 0.051 0.000 0.955 252 Q CA -0.245 55.586 55.803 0.047 0.000 0.906 252 Q CB 0.950 29.708 28.738 0.034 0.000 1.215 252 Q HN 0.674 nan 8.270 nan 0.000 0.478 253 D N -0.297 120.122 120.400 0.032 0.000 2.751 253 D HA -0.144 4.496 4.640 -0.001 0.000 0.233 253 D C -0.478 175.847 176.300 0.041 0.000 1.149 253 D CA 0.438 54.456 54.000 0.030 0.000 0.682 253 D CB -1.492 39.327 40.800 0.031 0.000 1.068 253 D HN 0.169 nan 8.370 nan 0.000 0.429 254 V N 0.621 120.552 119.914 0.028 0.000 2.715 254 V HA 0.291 4.411 4.120 -0.001 0.000 0.299 254 V C 1.363 177.450 176.094 -0.011 0.000 1.054 254 V CA 0.534 62.840 62.300 0.010 0.000 1.077 254 V CB 1.586 33.340 31.823 -0.115 0.000 0.972 254 V HN 0.380 nan 8.190 nan 0.000 0.484 255 T N 0.874 115.433 114.554 0.008 0.000 2.942 255 T HA 0.489 4.838 4.350 -0.001 0.000 0.289 255 T C 0.958 175.658 174.700 0.001 0.000 1.044 255 T CA -0.612 61.493 62.100 0.009 0.000 1.023 255 T CB 1.622 70.509 68.868 0.032 0.000 1.123 255 T HN 0.110 nan 8.240 nan 0.000 0.512 256 V N 1.294 121.216 119.914 0.013 0.000 2.282 256 V HA -0.191 3.929 4.120 -0.001 0.000 0.249 256 V C 2.672 178.809 176.094 0.070 0.000 1.057 256 V CA 2.288 64.610 62.300 0.037 0.000 1.032 256 V CB -1.039 30.809 31.823 0.041 0.000 0.645 256 V HN 0.918 nan 8.190 nan 0.000 0.447 257 E N -0.312 119.929 120.200 0.069 0.000 2.110 257 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 257 E C 2.253 178.909 176.600 0.094 0.000 0.988 257 E CA 1.201 57.650 56.400 0.083 0.000 0.804 257 E CB -0.295 29.443 29.700 0.064 0.000 0.745 257 E HN 0.673 nan 8.360 nan 0.000 0.458 258 Q N -0.114 119.747 119.800 0.102 0.000 2.046 258 Q HA -0.099 4.241 4.340 -0.001 0.000 0.200 258 Q C 2.280 178.420 176.000 0.234 0.000 0.975 258 Q CA 1.381 57.288 55.803 0.174 0.000 0.836 258 Q CB -0.105 28.775 28.738 0.237 0.000 0.896 258 Q HN 0.155 nan 8.270 nan 0.000 0.428 259 V N 1.938 121.918 119.914 0.109 0.000 2.287 259 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 259 V C 1.822 177.967 176.094 0.085 0.000 1.053 259 V CA 1.920 64.249 62.300 0.048 0.000 1.027 259 V CB -0.618 31.157 31.823 -0.079 0.000 0.646 259 V HN 0.404 nan 8.190 nan 0.000 0.447 260 N N -0.233 118.555 118.700 0.146 0.000 2.084 260 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 260 N C 1.871 177.421 175.510 0.067 0.000 1.030 260 N CA 1.264 54.452 53.050 0.231 0.000 0.849 260 N CB -0.380 38.319 38.487 0.353 0.000 1.012 260 N HN 0.485 nan 8.380 nan 0.000 0.423 261 E N 1.074 121.293 120.200 0.032 0.000 2.058 261 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 261 E C 1.907 178.452 176.600 -0.092 0.000 0.997 261 E CA 0.991 57.354 56.400 -0.063 0.000 0.801 261 E CB -0.245 29.447 29.700 -0.015 0.000 0.746 261 E HN 0.320 nan 8.360 nan 0.000 0.450 262 A N 1.453 124.271 122.820 -0.004 0.000 1.892 262 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 262 A C 2.204 179.745 177.584 -0.071 0.000 1.188 262 A CA 1.963 53.997 52.037 -0.005 0.000 0.631 262 A CB -0.442 18.642 19.000 0.140 0.000 0.822 262 A HN 0.155 nan 8.150 nan 0.000 0.447 263 M N -0.496 119.004 119.600 -0.166 0.000 2.086 263 M HA -0.137 4.343 4.480 -0.001 0.000 0.261 263 M C 2.115 178.234 176.300 -0.302 0.000 1.067 263 M CA 1.954 57.089 55.300 -0.276 0.000 1.116 263 M CB -1.284 30.760 32.600 -0.927 0.000 1.348 263 M HN 0.528 nan 8.290 nan 0.000 0.407 264 K N 0.456 120.552 120.400 -0.507 0.000 2.032 264 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 264 K C 1.661 178.047 176.600 -0.357 0.000 1.048 264 K CA 1.569 57.400 56.287 -0.760 0.000 0.927 264 K CB -0.056 31.825 32.500 -1.033 0.000 0.712 264 K HN 0.277 nan 8.250 nan 0.000 0.441 265 N N 0.425 118.986 118.700 -0.232 0.000 2.289 265 N HA -0.142 4.598 4.740 -0.001 0.000 0.184 265 N C 1.195 176.666 175.510 -0.065 0.000 1.016 265 N CA 1.270 54.244 53.050 -0.127 0.000 0.872 265 N CB -0.196 38.233 38.487 -0.097 0.000 0.973 265 N HN 0.259 nan 8.380 nan 0.000 0.433 266 A N 0.334 123.139 122.820 -0.024 0.000 2.307 266 A HA 0.135 4.454 4.320 -0.001 0.000 0.218 266 A C 0.718 178.399 177.584 0.161 0.000 1.228 266 A CA -0.279 51.810 52.037 0.086 0.000 0.857 266 A CB -0.353 18.739 19.000 0.154 0.000 0.897 266 A HN 0.267 nan 8.150 nan 0.000 0.495 267 S N 1.171 116.874 115.700 0.006 0.000 2.576 267 S HA 0.463 4.932 4.470 -0.001 0.000 0.276 267 S C -0.059 174.587 174.600 0.076 0.000 1.339 267 S CA 0.066 58.252 58.200 -0.024 0.000 1.039 267 S CB 0.625 63.717 63.200 -0.181 0.000 0.902 267 S HN 0.743 nan 8.310 nan 0.000 0.516 268 N N -0.334 118.454 118.700 0.147 0.000 3.526 268 N HA 0.190 4.930 4.740 -0.001 0.000 0.328 268 N C 0.268 175.946 175.510 0.280 0.000 1.601 268 N CA -0.427 52.733 53.050 0.183 0.000 0.834 268 N CB 0.048 38.642 38.487 0.179 0.000 1.983 268 N HN 0.566 nan 8.380 nan 0.000 0.579 269 E N -0.291 120.072 120.200 0.271 0.000 2.418 269 E HA 0.036 4.386 4.350 -0.001 0.000 0.197 269 E C 0.205 177.033 176.600 0.381 0.000 1.026 269 E CA 1.113 57.694 56.400 0.303 0.000 0.862 269 E CB -0.277 29.516 29.700 0.154 0.000 0.799 269 E HN 0.457 nan 8.360 nan 0.000 0.518 270 S N -0.251 115.674 115.700 0.375 0.000 2.456 270 S HA 0.117 4.586 4.470 -0.001 0.000 0.224 270 S C -0.057 174.826 174.600 0.472 0.000 1.035 270 S CA -0.156 58.273 58.200 0.382 0.000 0.940 270 S CB 0.025 63.414 63.200 0.316 0.000 0.799 270 S HN 0.292 nan 8.310 nan 0.000 0.508 271 F N 2.701 122.766 119.950 0.191 0.000 2.434 271 F HA 0.653 5.179 4.527 -0.001 0.000 0.367 271 F C 0.347 176.081 175.800 -0.111 0.000 1.093 271 F CA -1.804 56.240 58.000 0.074 0.000 1.085 271 F CB 0.203 39.243 39.000 0.067 0.000 1.322 271 F HN 0.018 nan 8.300 nan 0.000 0.452 272 G N 3.667 112.104 108.800 -0.605 0.000 2.537 272 G HA2 0.292 4.252 3.960 -0.001 0.000 0.273 272 G HA3 0.292 4.252 3.960 -0.001 0.000 0.273 272 G C -2.171 172.384 174.900 -0.575 0.000 1.189 272 G CA -0.297 44.142 45.100 -1.103 0.000 0.881 272 G HN 0.614 nan 8.290 nan 0.000 0.535 273 Y N -0.390 119.625 120.300 -0.475 0.000 2.406 273 Y HA 0.597 5.147 4.550 -0.000 0.000 0.340 273 Y C -0.260 175.580 175.900 -0.100 0.000 0.975 273 Y CA -0.736 57.225 58.100 -0.232 0.000 1.056 273 Y CB 2.469 40.802 38.460 -0.212 0.000 1.210 273 Y HN 0.712 nan 8.280 nan 0.000 0.448 274 T N 4.262 118.513 114.554 -0.506 0.000 2.900 274 T HA 0.362 4.712 4.350 -0.001 0.000 0.295 274 T C -0.396 174.013 174.700 -0.486 0.000 1.044 274 T CA -0.499 61.395 62.100 -0.344 0.000 0.995 274 T CB 1.412 70.190 68.868 -0.151 0.000 1.072 274 T HN 0.850 nan 8.240 nan 0.000 0.473 275 E N 1.696 121.751 120.200 -0.242 0.000 2.548 275 E HA 0.175 4.524 4.350 -0.001 0.000 0.206 275 E C -0.761 175.799 176.600 -0.066 0.000 1.005 275 E CA -0.373 55.945 56.400 -0.137 0.000 0.951 275 E CB 0.547 30.232 29.700 -0.024 0.000 1.035 275 E HN 0.497 nan 8.360 nan 0.000 0.470 276 D N 1.751 122.110 120.400 -0.068 0.000 2.255 276 D HA 0.064 4.704 4.640 -0.001 0.000 0.249 276 D C -0.030 176.246 176.300 -0.040 0.000 1.078 276 D CA -0.027 53.945 54.000 -0.047 0.000 0.896 276 D CB 0.939 41.708 40.800 -0.052 0.000 1.194 276 D HN -0.029 nan 8.370 nan 0.000 0.429 277 E N 1.727 121.910 120.200 -0.029 0.000 2.148 277 E HA 0.115 4.465 4.350 -0.001 0.000 0.308 277 E C 0.363 176.941 176.600 -0.038 0.000 1.278 277 E CA -0.163 56.230 56.400 -0.011 0.000 1.368 277 E CB -0.258 29.440 29.700 -0.004 0.000 1.229 277 E HN 0.435 nan 8.360 nan 0.000 0.494 278 I N -1.593 118.928 120.570 -0.081 0.000 3.156 278 I HA 0.443 4.612 4.170 -0.001 0.000 0.306 278 I C 0.343 176.300 176.117 -0.267 0.000 1.048 278 I CA -0.936 60.231 61.300 -0.222 0.000 1.207 278 I CB 0.825 38.594 38.000 -0.385 0.000 1.456 278 I HN -0.078 nan 8.210 nan 0.000 0.616 279 V N -0.380 119.274 119.914 -0.433 0.000 3.141 279 V HA 0.423 4.543 4.120 -0.001 0.000 0.312 279 V C 1.113 176.766 176.094 -0.735 0.000 1.157 279 V CA -0.002 62.041 62.300 -0.427 0.000 1.041 279 V CB 0.979 32.719 31.823 -0.139 0.000 1.071 279 V HN 1.035 nan 8.190 nan 0.000 0.441 280 S N 0.991 116.401 115.700 -0.484 0.000 2.380 280 S HA -0.236 4.233 4.470 -0.001 0.000 0.229 280 S C 1.893 176.326 174.600 -0.278 0.000 1.043 280 S CA 2.371 60.373 58.200 -0.330 0.000 1.038 280 S CB -1.187 62.043 63.200 0.051 0.000 0.872 280 S HN 2.075 nan 8.310 nan 0.000 0.456 281 S N 1.346 116.925 115.700 -0.201 0.000 2.507 281 S HA -0.039 4.431 4.470 -0.001 0.000 0.235 281 S C 1.093 175.591 174.600 -0.170 0.000 0.988 281 S CA 0.834 58.945 58.200 -0.149 0.000 0.944 281 S CB -0.512 62.627 63.200 -0.101 0.000 0.762 281 S HN 0.547 nan 8.310 nan 0.000 0.526 282 D N 1.576 121.824 120.400 -0.252 0.000 2.355 282 D HA 0.040 4.680 4.640 -0.001 0.000 0.218 282 D C 1.661 177.833 176.300 -0.213 0.000 1.004 282 D CA 0.899 54.760 54.000 -0.231 0.000 0.880 282 D CB 0.535 41.162 40.800 -0.287 0.000 0.911 282 D HN 0.608 nan 8.370 nan 0.000 0.528 283 V N -2.310 117.467 119.914 -0.228 0.000 3.427 283 V HA 0.206 4.326 4.120 -0.001 0.000 0.305 283 V C 0.613 176.669 176.094 -0.063 0.000 1.412 283 V CA -0.397 61.828 62.300 -0.124 0.000 1.086 283 V CB 0.102 31.866 31.823 -0.097 0.000 0.964 283 V HN -0.264 nan 8.190 nan 0.000 0.439 284 V N 2.997 122.861 119.914 -0.083 0.000 2.529 284 V HA 0.560 4.679 4.120 -0.001 0.000 0.292 284 V C 1.714 177.784 176.094 -0.040 0.000 1.028 284 V CA 1.457 63.721 62.300 -0.058 0.000 1.074 284 V CB -0.134 31.649 31.823 -0.066 0.000 0.958 284 V HN 0.943 nan 8.190 nan 0.000 0.481 285 G N 4.160 112.947 108.800 -0.022 0.000 2.199 285 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.254 285 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.254 285 G C 0.237 175.124 174.900 -0.021 0.000 0.982 285 G CA 0.302 45.391 45.100 -0.018 0.000 0.632 285 G HN 0.921 nan 8.290 nan 0.000 0.529 286 M N 0.640 120.235 119.600 -0.008 0.000 2.240 286 M HA 0.613 5.092 4.480 -0.001 0.000 0.333 286 M C 1.299 177.587 176.300 -0.019 0.000 1.110 286 M CA 1.053 56.342 55.300 -0.019 0.000 1.173 286 M CB 0.961 33.592 32.600 0.052 0.000 1.458 286 M HN 0.413 nan 8.290 nan 0.000 0.458 287 T N -1.561 112.917 114.554 -0.128 0.000 3.044 287 T HA 0.281 4.631 4.350 -0.001 0.000 0.260 287 T C -0.060 174.602 174.700 -0.063 0.000 1.019 287 T CA -0.358 61.680 62.100 -0.102 0.000 0.921 287 T CB -0.599 68.182 68.868 -0.146 0.000 1.053 287 T HN 0.668 nan 8.240 nan 0.000 0.533 288 Y N 1.422 121.781 120.300 0.097 0.000 2.497 288 Y HA 0.420 4.970 4.550 -0.001 0.000 0.334 288 Y C 1.975 177.979 175.900 0.173 0.000 1.199 288 Y CA -0.385 57.801 58.100 0.144 0.000 1.425 288 Y CB 0.668 39.230 38.460 0.171 0.000 1.291 288 Y HN 0.199 nan 8.280 nan 0.000 0.562 289 G N 0.988 110.000 108.800 0.354 0.000 2.534 289 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.217 289 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.217 289 G C 0.135 175.220 174.900 0.308 0.000 1.128 289 G CA 0.681 45.947 45.100 0.276 0.000 0.784 289 G HN 0.441 nan 8.290 nan 0.000 0.542 290 S N -1.118 114.822 115.700 0.400 0.000 2.584 290 S HA 0.444 4.913 4.470 -0.001 0.000 0.280 290 S C -1.998 172.864 174.600 0.437 0.000 1.162 290 S CA -0.682 57.771 58.200 0.421 0.000 0.951 290 S CB 1.268 64.713 63.200 0.408 0.000 1.108 290 S HN 0.198 nan 8.310 nan 0.000 0.464 291 L N 5.939 127.385 121.223 0.371 0.000 2.295 291 L HA 0.642 4.981 4.340 -0.001 0.000 0.281 291 L C -0.901 176.097 176.870 0.212 0.000 1.018 291 L CA -0.480 54.479 54.840 0.197 0.000 0.841 291 L CB 0.463 42.669 42.059 0.246 0.000 1.218 291 L HN 0.689 nan 8.230 nan 0.000 0.424 292 F N 4.504 124.416 119.950 -0.064 0.000 2.495 292 F HA 0.290 4.817 4.527 -0.000 0.000 0.365 292 F C 0.236 175.963 175.800 -0.122 0.000 1.090 292 F CA 0.079 58.061 58.000 -0.030 0.000 1.235 292 F CB 0.524 39.461 39.000 -0.107 0.000 1.119 292 F HN 0.582 nan 8.300 nan 0.000 0.562 293 D N 5.301 125.221 120.400 -0.801 0.000 2.460 293 D HA 0.328 4.968 4.640 -0.001 0.000 0.232 293 D C 0.516 176.425 176.300 -0.651 0.000 1.079 293 D CA -0.151 53.558 54.000 -0.485 0.000 0.864 293 D CB 1.495 42.220 40.800 -0.124 0.000 1.048 293 D HN 0.662 nan 8.370 nan 0.000 0.523 294 A N 2.697 125.267 122.820 -0.417 0.000 2.067 294 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 294 A C 1.936 179.471 177.584 -0.082 0.000 1.158 294 A CA 1.688 53.656 52.037 -0.116 0.000 0.661 294 A CB -0.614 18.379 19.000 -0.012 0.000 0.801 294 A HN 0.627 nan 8.150 nan 0.000 0.452 295 T N -2.588 111.899 114.554 -0.110 0.000 3.007 295 T HA -0.096 4.253 4.350 -0.001 0.000 0.270 295 T C 1.435 176.099 174.700 -0.059 0.000 1.107 295 T CA 1.388 63.457 62.100 -0.052 0.000 1.118 295 T CB -0.249 68.602 68.868 -0.028 0.000 0.889 295 T HN 0.626 nan 8.240 nan 0.000 0.506 296 Q N 0.704 120.433 119.800 -0.119 0.000 2.282 296 Q HA 0.159 4.499 4.340 -0.001 0.000 0.206 296 Q C 0.017 175.957 176.000 -0.100 0.000 0.878 296 Q CA -0.072 55.658 55.803 -0.122 0.000 0.944 296 Q CB 0.455 29.076 28.738 -0.194 0.000 1.100 296 Q HN 0.404 nan 8.270 nan 0.000 0.509 297 T N 2.110 116.627 114.554 -0.062 0.000 2.902 297 T HA 0.193 4.543 4.350 -0.001 0.000 0.301 297 T C -0.002 174.700 174.700 0.002 0.000 1.012 297 T CA 0.471 62.577 62.100 0.010 0.000 1.151 297 T CB 0.509 69.445 68.868 0.115 0.000 0.946 297 T HN 0.109 nan 8.240 nan 0.000 0.542 298 R N 1.559 122.057 120.500 -0.004 0.000 2.673 298 R HA 0.635 4.974 4.340 -0.001 0.000 0.281 298 R C -1.647 174.643 176.300 -0.017 0.000 0.991 298 R CA -0.799 55.294 56.100 -0.011 0.000 0.896 298 R CB 2.292 32.580 30.300 -0.019 0.000 1.201 298 R HN 0.365 nan 8.270 nan 0.000 0.457 299 V N 3.658 123.561 119.914 -0.018 0.000 2.443 299 V HA 0.325 4.445 4.120 -0.001 0.000 0.293 299 V C -0.633 175.450 176.094 -0.019 0.000 1.021 299 V CA -0.746 61.538 62.300 -0.027 0.000 0.848 299 V CB 1.646 33.450 31.823 -0.033 0.000 0.998 299 V HN 0.681 nan 8.190 nan 0.000 0.424 300 M N 5.218 124.806 119.600 -0.020 0.000 2.157 300 M HA 0.610 5.090 4.480 -0.001 0.000 0.354 300 M C -0.374 175.918 176.300 -0.013 0.000 1.170 300 M CA 0.458 55.750 55.300 -0.014 0.000 1.060 300 M CB 1.324 33.916 32.600 -0.014 0.000 1.615 300 M HN 0.494 nan 8.290 nan 0.000 0.460 301 S N 4.238 119.932 115.700 -0.009 0.000 2.552 301 S HA 0.740 5.210 4.470 -0.001 0.000 0.314 301 S C -1.156 173.442 174.600 -0.003 0.000 1.099 301 S CA -0.813 57.384 58.200 -0.006 0.000 1.070 301 S CB 1.380 64.578 63.200 -0.004 0.000 0.998 301 S HN 0.579 nan 8.310 nan 0.000 0.474 302 V N 3.420 123.333 119.914 -0.003 0.000 2.325 302 V HA 0.682 4.802 4.120 -0.001 0.000 0.280 302 V C 1.003 177.097 176.094 -0.000 0.000 1.016 302 V CA 0.238 62.537 62.300 -0.001 0.000 0.818 302 V CB 0.303 32.125 31.823 -0.002 0.000 1.019 302 V HN 1.210 nan 8.190 nan 0.000 0.434 303 G N 5.144 113.945 108.800 0.001 0.000 2.622 303 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.307 303 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.307 303 G C 0.422 175.324 174.900 0.003 0.000 1.226 303 G CA 0.754 45.855 45.100 0.002 0.000 0.997 303 G HN 0.613 nan 8.290 nan 0.000 0.551 304 D N 2.021 122.423 120.400 0.004 0.000 2.340 304 D HA 0.150 4.790 4.640 -0.001 0.000 0.220 304 D C 1.216 177.519 176.300 0.005 0.000 1.039 304 D CA 0.411 54.414 54.000 0.005 0.000 0.866 304 D CB 0.075 40.879 40.800 0.007 0.000 0.913 304 D HN 0.421 nan 8.370 nan 0.000 0.523 305 R N 0.891 121.392 120.500 0.002 0.000 2.338 305 R HA 0.471 4.810 4.340 -0.001 0.000 0.317 305 R C -0.067 176.231 176.300 -0.003 0.000 0.968 305 R CA -0.429 55.671 56.100 0.000 0.000 0.849 305 R CB 1.692 31.992 30.300 -0.000 0.000 1.128 305 R HN -0.001 nan 8.270 nan 0.000 0.448 306 Q N 2.542 122.338 119.800 -0.006 0.000 2.365 306 Q HA 0.483 4.822 4.340 -0.001 0.000 0.269 306 Q C -0.849 175.139 176.000 -0.019 0.000 1.061 306 Q CA -0.758 55.036 55.803 -0.014 0.000 0.816 306 Q CB 2.802 31.528 28.738 -0.020 0.000 1.325 306 Q HN 0.368 nan 8.270 nan 0.000 0.446 307 L N 2.079 123.289 121.223 -0.022 0.000 2.317 307 L HA 0.623 4.962 4.340 -0.001 0.000 0.281 307 L C -0.874 175.975 176.870 -0.036 0.000 1.024 307 L CA -1.013 53.811 54.840 -0.025 0.000 0.810 307 L CB 1.787 43.835 42.059 -0.019 0.000 1.240 307 L HN 0.319 nan 8.230 nan 0.000 0.427 308 V N 3.583 123.469 119.914 -0.045 0.000 2.444 308 V HA 0.390 4.510 4.120 -0.001 0.000 0.294 308 V C -0.213 175.860 176.094 -0.036 0.000 1.022 308 V CA -0.754 61.511 62.300 -0.059 0.000 0.850 308 V CB 1.826 33.581 31.823 -0.112 0.000 0.992 308 V HN 0.633 nan 8.190 nan 0.000 0.426 309 K N 4.342 124.728 120.400 -0.025 0.000 2.207 309 K HA 0.871 5.190 4.320 -0.001 0.000 0.255 309 K C -1.054 175.545 176.600 -0.000 0.000 0.941 309 K CA -0.456 55.821 56.287 -0.017 0.000 0.825 309 K CB 2.208 34.691 32.500 -0.028 0.000 1.119 309 K HN 0.620 nan 8.250 nan 0.000 0.430 310 V N -1.189 118.731 119.914 0.010 0.000 3.181 310 V HA 0.964 5.084 4.120 -0.001 0.000 0.308 310 V C -1.457 174.585 176.094 -0.086 0.000 1.214 310 V CA -0.997 61.315 62.300 0.020 0.000 1.053 310 V CB 1.504 33.494 31.823 0.279 0.000 1.069 310 V HN 0.919 nan 8.190 nan 0.000 0.441 311 A N 0.595 123.259 122.820 -0.259 0.000 2.520 311 A HA 1.048 5.367 4.320 -0.001 0.000 0.298 311 A C -0.480 176.853 177.584 -0.418 0.000 1.051 311 A CA -0.201 51.645 52.037 -0.319 0.000 0.690 311 A CB 1.634 20.392 19.000 -0.403 0.000 1.281 311 A HN 2.565 nan 8.150 nan 0.000 0.402 312 A N 0.873 123.551 122.820 -0.237 0.000 2.393 312 A HA 0.719 5.039 4.320 -0.001 0.000 0.306 312 A C -1.258 176.305 177.584 -0.035 0.000 1.050 312 A CA -0.462 51.533 52.037 -0.070 0.000 0.724 312 A CB 0.581 19.709 19.000 0.214 0.000 1.248 312 A HN 0.860 nan 8.150 nan 0.000 0.424 313 W N 1.077 122.456 121.300 0.132 0.000 2.237 313 W HA 0.574 5.233 4.660 -0.001 0.000 0.335 313 W C -0.256 176.474 176.519 0.351 0.000 1.230 313 W CA 0.571 58.017 57.345 0.167 0.000 1.253 313 W CB 0.863 30.354 29.460 0.052 0.000 1.129 313 W HN 0.682 nan 8.180 nan 0.000 0.590 314 Y N -0.691 119.792 120.300 0.305 0.000 2.519 314 Y HA 0.287 4.837 4.550 -0.000 0.000 0.336 314 Y C -1.039 174.950 175.900 0.147 0.000 1.089 314 Y CA -2.567 55.662 58.100 0.215 0.000 1.025 314 Y CB 0.497 39.057 38.460 0.167 0.000 1.318 314 Y HN 0.309 nan 8.280 nan 0.000 0.452 315 D N 2.590 123.074 120.400 0.141 0.000 2.383 315 D HA 0.061 4.701 4.640 -0.001 0.000 0.245 315 D C 0.678 177.016 176.300 0.063 0.000 1.263 315 D CA 0.250 54.259 54.000 0.014 0.000 0.936 315 D CB 0.129 40.954 40.800 0.041 0.000 1.053 315 D HN 0.828 nan 8.370 nan 0.000 0.507 316 N N 2.824 121.453 118.700 -0.119 0.000 2.258 316 N HA -0.238 4.502 4.740 -0.001 0.000 0.187 316 N C 1.007 176.604 175.510 0.144 0.000 1.012 316 N CA 1.183 54.264 53.050 0.052 0.000 0.870 316 N CB 0.077 38.445 38.487 -0.198 0.000 0.977 316 N HN 0.494 nan 8.380 nan 0.000 0.434 317 E N -0.144 120.100 120.200 0.074 0.000 2.022 317 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 317 E C 1.742 178.429 176.600 0.145 0.000 0.969 317 E CA 1.038 57.500 56.400 0.103 0.000 0.834 317 E CB -0.157 29.566 29.700 0.037 0.000 0.798 317 E HN 0.231 nan 8.360 nan 0.000 0.467 318 M N 0.925 120.581 119.600 0.093 0.000 2.254 318 M HA -0.045 4.434 4.480 -0.001 0.000 0.265 318 M C 2.046 178.407 176.300 0.101 0.000 1.066 318 M CA 1.330 56.678 55.300 0.079 0.000 1.123 318 M CB 0.017 32.640 32.600 0.038 0.000 1.388 318 M HN -0.077 nan 8.290 nan 0.000 0.425 319 S N -0.637 115.157 115.700 0.157 0.000 2.348 319 S HA -0.183 4.287 4.470 -0.001 0.000 0.221 319 S C 1.773 176.488 174.600 0.193 0.000 1.033 319 S CA 1.553 59.872 58.200 0.198 0.000 1.010 319 S CB -0.771 62.613 63.200 0.305 0.000 0.891 319 S HN 0.658 nan 8.310 nan 0.000 0.442 320 Y N 2.591 122.979 120.300 0.146 0.000 2.165 320 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 320 Y C 2.592 178.541 175.900 0.081 0.000 1.155 320 Y CA 1.890 60.063 58.100 0.122 0.000 1.164 320 Y CB -1.008 37.535 38.460 0.138 0.000 0.978 320 Y HN 0.193 nan 8.280 nan 0.000 0.513 321 T N 0.561 115.154 114.554 0.065 0.000 2.746 321 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 321 T C 2.128 176.764 174.700 -0.106 0.000 1.039 321 T CA 1.523 63.609 62.100 -0.023 0.000 1.142 321 T CB -0.827 68.079 68.868 0.064 0.000 0.866 321 T HN 0.489 nan 8.240 nan 0.000 0.444 322 A N 1.412 124.192 122.820 -0.065 0.000 1.902 322 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 322 A C 2.403 179.893 177.584 -0.157 0.000 1.181 322 A CA 1.219 53.200 52.037 -0.094 0.000 0.623 322 A CB -0.500 18.467 19.000 -0.054 0.000 0.818 322 A HN 0.338 nan 8.150 nan 0.000 0.443 323 Q N -0.995 118.714 119.800 -0.151 0.000 2.046 323 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 323 Q C 2.140 177.994 176.000 -0.243 0.000 0.975 323 Q CA 1.297 57.005 55.803 -0.159 0.000 0.836 323 Q CB -0.627 28.052 28.738 -0.097 0.000 0.896 323 Q HN 0.571 nan 8.270 nan 0.000 0.428 324 L N 0.287 121.285 121.223 -0.375 0.000 2.013 324 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 324 L C 2.274 179.031 176.870 -0.188 0.000 1.073 324 L CA 1.389 56.042 54.840 -0.311 0.000 0.753 324 L CB -0.557 41.279 42.059 -0.371 0.000 0.890 324 L HN -0.031 nan 8.230 nan 0.000 0.432 325 V N -0.645 119.156 119.914 -0.188 0.000 2.427 325 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 325 V C 2.625 178.574 176.094 -0.240 0.000 1.051 325 V CA 1.714 63.915 62.300 -0.166 0.000 1.048 325 V CB -0.629 31.112 31.823 -0.136 0.000 0.666 325 V HN 0.434 nan 8.190 nan 0.000 0.456 326 R N -0.216 120.054 120.500 -0.384 0.000 2.083 326 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 326 R C 2.429 178.377 176.300 -0.587 0.000 1.137 326 R CA 2.005 57.660 56.100 -0.742 0.000 0.951 326 R CB -0.769 28.711 30.300 -1.367 0.000 0.851 326 R HN 0.439 nan 8.270 nan 0.000 0.434 327 T N 1.655 116.057 114.554 -0.255 0.000 2.821 327 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 327 T C 1.707 176.454 174.700 0.079 0.000 1.046 327 T CA 0.988 63.144 62.100 0.094 0.000 1.139 327 T CB -0.188 68.759 68.868 0.131 0.000 0.871 327 T HN 0.087 nan 8.240 nan 0.000 0.454 328 L N 1.774 122.984 121.223 -0.021 0.000 1.989 328 L HA -0.045 4.294 4.340 -0.001 0.000 0.211 328 L C 2.618 179.482 176.870 -0.011 0.000 1.071 328 L CA 2.228 57.056 54.840 -0.019 0.000 0.749 328 L CB -1.136 40.889 42.059 -0.056 0.000 0.890 328 L HN 0.214 nan 8.230 nan 0.000 0.431 329 A N -1.465 121.325 122.820 -0.049 0.000 1.917 329 A HA -0.319 4.001 4.320 -0.001 0.000 0.219 329 A C 2.332 179.945 177.584 0.048 0.000 1.182 329 A CA 2.174 54.190 52.037 -0.035 0.000 0.633 329 A CB -1.313 17.633 19.000 -0.090 0.000 0.819 329 A HN 0.693 nan 8.150 nan 0.000 0.448 330 Y N -0.506 119.784 120.300 -0.018 0.000 2.220 330 Y HA -0.054 4.495 4.550 -0.001 0.000 0.291 330 Y C 2.031 177.977 175.900 0.077 0.000 1.129 330 Y CA 1.513 59.664 58.100 0.086 0.000 1.161 330 Y CB -0.311 38.302 38.460 0.255 0.000 0.997 330 Y HN 0.234 nan 8.280 nan 0.000 0.522 331 L N 0.659 121.977 121.223 0.157 0.000 2.042 331 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 331 L C 2.408 179.255 176.870 -0.038 0.000 1.076 331 L CA 2.196 57.066 54.840 0.049 0.000 0.749 331 L CB -1.319 40.793 42.059 0.087 0.000 0.893 331 L HN 0.281 nan 8.230 nan 0.000 0.432 332 A N -1.029 121.771 122.820 -0.033 0.000 1.877 332 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 332 A C 2.301 179.839 177.584 -0.077 0.000 1.186 332 A CA 1.768 53.774 52.037 -0.052 0.000 0.620 332 A CB -0.741 18.231 19.000 -0.047 0.000 0.822 332 A HN 0.556 nan 8.150 nan 0.000 0.443 333 E N -0.465 119.676 120.200 -0.097 0.000 2.153 333 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 333 E C 1.799 178.309 176.600 -0.150 0.000 0.988 333 E CA 0.939 57.273 56.400 -0.111 0.000 0.811 333 E CB -0.155 29.485 29.700 -0.100 0.000 0.746 333 E HN 0.634 nan 8.360 nan 0.000 0.466 334 L N -0.427 120.661 121.223 -0.226 0.000 2.341 334 L HA -0.031 4.309 4.340 -0.001 0.000 0.214 334 L C 2.417 179.220 176.870 -0.113 0.000 1.115 334 L CA 0.459 55.173 54.840 -0.210 0.000 0.820 334 L CB -0.072 41.810 42.059 -0.295 0.000 0.944 334 L HN 0.120 nan 8.230 nan 0.000 0.452 335 S N -0.679 114.967 115.700 -0.091 0.000 2.387 335 S HA -0.008 4.462 4.470 -0.001 0.000 0.221 335 S C 0.809 175.380 174.600 -0.047 0.000 1.041 335 S CA 0.117 58.284 58.200 -0.056 0.000 0.959 335 S CB 0.181 63.354 63.200 -0.044 0.000 0.843 335 S HN 0.217 nan 8.310 nan 0.000 0.488 336 K N 0.000 120.370 120.400 -0.051 0.000 2.780 336 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 336 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 336 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543