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 3n99_1_a DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.559 174.900 -0.568 0.000 0.946 -1 G CA 0.000 44.873 45.100 -0.379 0.000 0.502 0 H N -0.860 118.219 119.070 0.016 0.000 2.865 0 H HA 0.605 5.161 4.556 0.000 0.000 0.372 0 H C 0.167 175.530 175.328 0.057 0.000 1.173 0 H CA -0.883 55.181 56.048 0.027 0.000 1.147 0 H CB 1.881 31.661 29.762 0.031 0.000 1.805 0 H HN 0.413 nan 8.280 nan 0.000 0.553 1 M N 1.590 121.340 119.600 0.250 0.000 2.248 1 M HA 0.067 4.547 4.480 0.000 0.000 0.345 1 M C 0.321 176.722 176.300 0.169 0.000 1.243 1 M CA 0.592 56.018 55.300 0.209 0.000 1.090 1 M CB 0.383 33.140 32.600 0.262 0.000 1.683 1 M HN 0.334 nan 8.290 nan 0.000 0.450 2 R N 1.997 122.568 120.500 0.117 0.000 2.449 2 R HA 0.113 4.454 4.340 0.000 0.000 0.296 2 R C 0.065 176.399 176.300 0.058 0.000 1.047 2 R CA 0.401 56.546 56.100 0.074 0.000 1.018 2 R CB 0.222 30.543 30.300 0.035 0.000 0.962 2 R HN 0.763 nan 8.270 nan 0.000 0.428 3 T N -0.920 113.658 114.554 0.040 0.000 2.887 3 T HA 0.167 4.518 4.350 0.000 0.000 0.292 3 T C 0.464 175.163 174.700 -0.002 0.000 1.087 3 T CA -1.108 60.992 62.100 0.000 0.000 1.009 3 T CB 1.386 70.233 68.868 -0.036 0.000 1.203 3 T HN 0.576 nan 8.240 nan 0.000 0.518 4 N N 0.384 119.070 118.700 -0.023 0.000 2.375 4 N HA 0.006 4.746 4.740 0.000 0.000 0.220 4 N C 1.074 176.587 175.510 0.006 0.000 1.170 4 N CA -0.365 52.681 53.050 -0.006 0.000 0.833 4 N CB -0.253 38.225 38.487 -0.016 0.000 1.069 4 N HN 0.932 nan 8.380 nan 0.000 0.479 5 K N -0.323 120.082 120.400 0.007 0.000 2.211 5 K HA -0.125 4.195 4.320 0.000 0.000 0.204 5 K C 0.282 176.980 176.600 0.163 0.000 1.047 5 K CA 1.340 57.651 56.287 0.040 0.000 0.935 5 K CB 0.021 32.535 32.500 0.023 0.000 0.728 5 K HN -0.106 nan 8.250 nan 0.000 0.452 6 D N 0.957 121.431 120.400 0.124 0.000 2.312 6 D HA -0.031 4.609 4.640 0.000 0.000 0.211 6 D C 1.320 177.684 176.300 0.106 0.000 0.964 6 D CA 0.702 54.778 54.000 0.126 0.000 0.877 6 D CB 0.135 40.985 40.800 0.084 0.000 0.924 6 D HN 0.340 nan 8.370 nan 0.000 0.515 7 R N -0.225 120.327 120.500 0.086 0.000 2.317 7 R HA 0.218 4.558 4.340 0.000 0.000 0.208 7 R C 0.496 176.851 176.300 0.092 0.000 0.914 7 R CA -0.130 56.013 56.100 0.071 0.000 1.060 7 R CB 0.453 30.779 30.300 0.042 0.000 1.015 7 R HN 0.105 nan 8.270 nan 0.000 0.498 8 L N 1.237 122.548 121.223 0.146 0.000 2.439 8 L HA 0.161 4.501 4.340 0.000 0.000 0.269 8 L C 0.175 177.184 176.870 0.232 0.000 1.179 8 L CA -0.397 54.550 54.840 0.179 0.000 0.828 8 L CB 0.929 43.097 42.059 0.181 0.000 1.106 8 L HN -0.192 nan 8.230 nan 0.000 0.467 9 V N 3.101 123.128 119.914 0.187 0.000 2.439 9 V HA 0.332 4.452 4.120 0.000 0.000 0.282 9 V C 0.226 176.442 176.094 0.203 0.000 1.039 9 V CA -0.535 61.852 62.300 0.145 0.000 0.913 9 V CB 1.414 33.290 31.823 0.088 0.000 0.983 9 V HN 0.648 nan 8.190 nan 0.000 0.460 10 R N 4.667 125.231 120.500 0.106 0.000 2.265 10 R HA 0.714 5.054 4.340 0.000 0.000 0.328 10 R C -1.215 175.101 176.300 0.026 0.000 0.969 10 R CA -0.373 55.752 56.100 0.042 0.000 0.832 10 R CB 1.011 31.179 30.300 -0.220 0.000 1.139 10 R HN 0.771 nan 8.270 nan 0.000 0.457 11 I N 2.643 123.247 120.570 0.056 0.000 2.722 11 I HA 0.216 4.386 4.170 0.000 0.000 0.295 11 I C -0.545 175.595 176.117 0.038 0.000 1.161 11 I CA -0.658 60.666 61.300 0.039 0.000 1.032 11 I CB 2.430 40.459 38.000 0.048 0.000 1.244 11 I HN 0.755 nan 8.210 nan 0.000 0.421 12 S N 6.213 121.927 115.700 0.023 0.000 2.465 12 S HA 0.398 4.868 4.470 0.000 0.000 0.280 12 S C -0.638 173.979 174.600 0.028 0.000 1.232 12 S CA -0.506 57.707 58.200 0.022 0.000 1.066 12 S CB 0.617 63.824 63.200 0.012 0.000 0.929 12 S HN 0.350 nan 8.310 nan 0.000 0.494 13 V N 5.049 124.984 119.914 0.034 0.000 2.409 13 V HA 0.551 4.671 4.120 0.000 0.000 0.291 13 V C -0.082 176.031 176.094 0.032 0.000 1.020 13 V CA -0.739 61.582 62.300 0.036 0.000 0.848 13 V CB 1.610 33.460 31.823 0.045 0.000 0.990 13 V HN 0.863 nan 8.190 nan 0.000 0.430 14 V N 5.187 125.117 119.914 0.027 0.000 2.667 14 V HA 1.047 5.167 4.120 0.000 0.000 0.308 14 V C 0.287 176.395 176.094 0.023 0.000 1.048 14 V CA 0.624 62.938 62.300 0.022 0.000 0.928 14 V CB 1.595 33.427 31.823 0.016 0.000 1.004 14 V HN 1.008 nan 8.190 nan 0.000 0.444 15 G N 4.655 113.467 108.800 0.020 0.000 2.706 15 G HA2 0.696 4.656 3.960 0.000 0.000 0.307 15 G HA3 0.696 4.656 3.960 0.000 0.000 0.307 15 G C -1.392 173.511 174.900 0.005 0.000 1.307 15 G CA -0.195 44.914 45.100 0.015 0.000 0.790 15 G HN 1.004 nan 8.290 nan 0.000 0.503 16 E N -1.108 119.087 120.200 -0.008 0.000 2.408 16 E HA 0.554 4.904 4.350 0.000 0.000 0.275 16 E C -0.938 175.637 176.600 -0.043 0.000 0.935 16 E CA -1.013 55.375 56.400 -0.020 0.000 0.775 16 E CB 2.233 31.921 29.700 -0.021 0.000 1.277 16 E HN 0.411 nan 8.360 nan 0.000 0.455 17 I N 1.744 122.285 120.570 -0.048 0.000 2.668 17 I HA 0.094 4.264 4.170 0.000 0.000 0.285 17 I C 0.488 176.545 176.117 -0.100 0.000 1.168 17 I CA 0.102 61.358 61.300 -0.074 0.000 1.424 17 I CB 0.441 38.399 38.000 -0.071 0.000 1.377 17 I HN 0.611 nan 8.210 nan 0.000 0.560 18 A N 9.868 132.585 122.820 -0.171 0.000 2.340 18 A HA 0.549 4.870 4.320 0.000 0.000 0.268 18 A C -2.165 175.347 177.584 -0.121 0.000 1.100 18 A CA -1.323 50.599 52.037 -0.192 0.000 0.803 18 A CB -0.077 18.640 19.000 -0.472 0.000 1.043 18 A HN 0.473 nan 8.150 nan 0.000 0.488 19 P HA 0.272 nan 4.420 nan 0.000 0.272 19 P C -0.130 177.160 177.300 -0.016 0.000 1.240 19 P CA -0.044 63.037 63.100 -0.032 0.000 0.791 19 P CB 0.537 32.230 31.700 -0.011 0.000 0.978 20 A N 2.306 125.121 122.820 -0.008 0.000 2.540 20 A HA 0.120 4.441 4.320 0.000 0.000 0.239 20 A C 0.321 177.916 177.584 0.018 0.000 1.061 20 A CA 0.489 52.531 52.037 0.008 0.000 0.758 20 A CB -0.577 18.426 19.000 0.005 0.000 0.991 20 A HN 0.433 nan 8.150 nan 0.000 0.502 21 K N 1.643 122.061 120.400 0.030 0.000 2.371 21 K HA 0.729 5.049 4.320 0.000 0.000 0.251 21 K C -1.153 175.443 176.600 -0.007 0.000 0.934 21 K CA -0.259 56.038 56.287 0.016 0.000 0.798 21 K CB 2.156 34.674 32.500 0.031 0.000 1.204 21 K HN 0.790 nan 8.250 nan 0.000 0.427 22 M N 2.034 121.624 119.600 -0.018 0.000 2.284 22 M HA 0.320 4.800 4.480 0.000 0.000 0.281 22 M C 0.135 176.417 176.300 -0.029 0.000 1.083 22 M CA -0.545 54.739 55.300 -0.027 0.000 0.965 22 M CB 2.441 35.025 32.600 -0.026 0.000 1.717 22 M HN 0.451 nan 8.290 nan 0.000 0.479 23 R N 0.205 120.685 120.500 -0.033 0.000 2.246 23 R HA 0.222 4.562 4.340 0.000 0.000 0.199 23 R C 0.461 176.753 176.300 -0.014 0.000 0.984 23 R CA 0.333 56.417 56.100 -0.026 0.000 1.015 23 R CB 0.627 30.908 30.300 -0.032 0.000 0.930 23 R HN 0.599 nan 8.270 nan 0.000 0.475 24 S N -1.055 114.637 115.700 -0.013 0.000 2.556 24 S HA 0.312 4.782 4.470 0.000 0.000 0.271 24 S C -2.253 172.315 174.600 -0.054 0.000 1.135 24 S CA -1.628 56.566 58.200 -0.009 0.000 0.858 24 S CB 1.724 64.954 63.200 0.050 0.000 1.114 24 S HN -0.163 nan 8.310 nan 0.000 0.468 25 P HA 0.044 nan 4.420 nan 0.000 0.223 25 P C -0.363 176.786 177.300 -0.253 0.000 1.151 25 P CA 0.968 63.912 63.100 -0.260 0.000 0.787 25 P CB -0.148 31.283 31.700 -0.447 0.000 0.788 26 Y N -0.201 120.103 120.300 0.006 0.000 2.352 26 Y HA 0.391 4.941 4.550 0.000 0.000 0.326 26 Y C 0.965 176.869 175.900 0.007 0.000 1.166 26 Y CA -0.663 57.443 58.100 0.009 0.000 1.182 26 Y CB 1.077 39.543 38.460 0.010 0.000 1.216 26 Y HN -0.261 nan 8.280 nan 0.000 0.474 27 S N 1.665 117.483 115.700 0.197 0.000 2.454 27 S HA 0.537 5.007 4.470 0.000 0.000 0.306 27 S C -0.850 173.809 174.600 0.099 0.000 1.100 27 S CA -0.820 57.447 58.200 0.112 0.000 1.087 27 S CB 1.172 64.426 63.200 0.090 0.000 1.019 27 S HN 0.338 nan 8.310 nan 0.000 0.480 28 V N 4.042 123.994 119.914 0.064 0.000 2.406 28 V HA 0.355 4.476 4.120 0.000 0.000 0.272 28 V C 0.974 177.094 176.094 0.044 0.000 1.043 28 V CA -0.650 61.675 62.300 0.040 0.000 0.915 28 V CB 0.968 32.809 31.823 0.030 0.000 0.988 28 V HN 1.030 nan 8.190 nan 0.000 0.466 29 T N 0.908 115.485 114.554 0.039 0.000 2.816 29 T HA 0.131 4.481 4.350 0.000 0.000 0.282 29 T C 1.496 176.223 174.700 0.045 0.000 0.993 29 T CA 0.223 62.350 62.100 0.046 0.000 0.994 29 T CB 1.167 70.059 68.868 0.041 0.000 1.025 29 T HN 0.831 nan 8.240 nan 0.000 0.529 30 T N -1.389 113.197 114.554 0.054 0.000 2.929 30 T HA -0.070 4.280 4.350 0.000 0.000 0.271 30 T C 1.184 175.906 174.700 0.037 0.000 1.085 30 T CA 1.088 63.220 62.100 0.053 0.000 1.125 30 T CB -0.533 68.370 68.868 0.059 0.000 0.874 30 T HN 0.708 nan 8.240 nan 0.000 0.494 31 E N 1.282 121.500 120.200 0.030 0.000 2.502 31 E HA 0.373 4.723 4.350 0.000 0.000 0.194 31 E C 1.452 178.059 176.600 0.012 0.000 1.062 31 E CA 0.444 56.856 56.400 0.020 0.000 0.867 31 E CB -0.588 29.123 29.700 0.017 0.000 0.888 31 E HN 0.643 nan 8.360 nan 0.000 0.510 32 G N 1.224 110.031 108.800 0.012 0.000 2.182 32 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 32 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 32 G C 0.370 175.261 174.900 -0.016 0.000 1.042 32 G CA 0.575 45.675 45.100 0.000 0.000 0.775 32 G HN 0.405 nan 8.290 nan 0.000 0.501 33 T N -3.104 111.442 114.554 -0.013 0.000 2.949 33 T HA 0.850 5.200 4.350 0.000 0.000 0.287 33 T C 0.228 174.905 174.700 -0.039 0.000 1.034 33 T CA -0.309 61.772 62.100 -0.031 0.000 1.018 33 T CB 2.598 71.459 68.868 -0.011 0.000 1.135 33 T HN 1.626 nan 8.240 nan 0.000 0.532 34 V N -0.985 118.883 119.914 -0.078 0.000 2.667 34 V HA 0.859 4.979 4.120 0.000 0.000 0.308 34 V C -0.634 175.497 176.094 0.062 0.000 1.048 34 V CA -1.247 61.015 62.300 -0.063 0.000 0.928 34 V CB 1.307 32.899 31.823 -0.385 0.000 1.004 34 V HN 1.032 nan 8.190 nan 0.000 0.444 35 R N 2.160 122.759 120.500 0.165 0.000 2.673 35 R HA 0.728 5.068 4.340 0.000 0.000 0.281 35 R C -1.657 174.774 176.300 0.219 0.000 0.991 35 R CA -0.853 55.351 56.100 0.174 0.000 0.896 35 R CB 2.723 33.089 30.300 0.111 0.000 1.201 35 R HN 0.657 nan 8.270 nan 0.000 0.457 36 V N 5.194 125.204 119.914 0.160 0.000 2.320 36 V HA 0.398 4.518 4.120 0.000 0.000 0.265 36 V C 0.129 176.255 176.094 0.053 0.000 1.048 36 V CA -0.288 62.051 62.300 0.064 0.000 0.865 36 V CB 0.119 31.934 31.823 -0.012 0.000 1.043 36 V HN 0.579 nan 8.190 nan 0.000 0.474 37 I N 2.692 123.293 120.570 0.052 0.000 2.894 37 I HA 0.737 4.907 4.170 0.000 0.000 0.302 37 I C -2.898 173.245 176.117 0.044 0.000 1.188 37 I CA -2.794 58.540 61.300 0.057 0.000 1.014 37 I CB 2.405 40.452 38.000 0.078 0.000 1.242 37 I HN 0.257 nan 8.210 nan 0.000 0.430 38 P HA 0.258 nan 4.420 nan 0.000 0.269 38 P C -0.254 177.067 177.300 0.036 0.000 1.215 38 P CA -0.170 62.950 63.100 0.032 0.000 0.780 38 P CB 1.124 32.844 31.700 0.032 0.000 0.898 39 V N 0.554 120.483 119.914 0.025 0.000 6.972 39 V HA 0.356 4.476 4.120 0.000 0.000 0.271 39 V C 0.331 176.443 176.094 0.030 0.000 1.690 39 V CA -0.393 61.926 62.300 0.032 0.000 0.593 39 V CB -0.505 31.327 31.823 0.015 0.000 1.625 39 V HN 0.356 nan 8.190 nan 0.000 0.356 40 L N -0.268 120.974 121.223 0.030 0.000 2.421 40 L HA 1.062 5.402 4.340 0.000 0.000 0.267 40 L C 0.425 177.353 176.870 0.097 0.000 1.036 40 L CA 0.150 55.031 54.840 0.068 0.000 0.829 40 L CB 0.050 42.155 42.059 0.076 0.000 1.437 40 L HN 1.149 nan 8.230 nan 0.000 0.488 41 G N -2.000 106.907 108.800 0.178 0.000 2.760 41 G HA2 0.420 4.380 3.960 0.000 0.000 0.246 41 G HA3 0.420 4.380 3.960 0.000 0.000 0.246 41 G C 0.215 175.100 174.900 -0.024 0.000 1.359 41 G CA -0.254 44.904 45.100 0.098 0.000 0.861 41 G HN 2.658 nan 8.290 nan 0.000 0.541 42 G N -1.802 106.947 108.800 -0.085 0.000 2.782 42 G HA2 0.196 4.156 3.960 0.000 0.000 0.228 42 G HA3 0.196 4.156 3.960 0.000 0.000 0.228 42 G C -0.083 174.726 174.900 -0.152 0.000 1.372 42 G CA 0.088 45.127 45.100 -0.103 0.000 0.862 42 G HN 1.765 nan 8.290 nan 0.000 0.547 43 I N 1.205 121.639 120.570 -0.227 0.000 2.301 43 I HA 0.333 4.503 4.170 0.000 0.000 0.292 43 I C 0.680 176.469 176.117 -0.546 0.000 1.046 43 I CA -0.172 60.889 61.300 -0.399 0.000 1.282 43 I CB 1.299 38.976 38.000 -0.539 0.000 1.409 43 I HN 0.417 nan 8.210 nan 0.000 0.484 44 T N 6.236 120.566 114.554 -0.373 0.000 2.727 44 T HA 0.195 4.545 4.350 0.000 0.000 0.298 44 T C 0.752 175.277 174.700 -0.291 0.000 0.942 44 T CA -0.125 61.803 62.100 -0.287 0.000 0.997 44 T CB 0.305 69.059 68.868 -0.190 0.000 0.917 44 T HN 0.325 nan 8.240 nan 0.000 0.487 45 Y N 2.186 122.453 120.300 -0.055 0.000 2.395 45 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 45 Y C 2.192 178.071 175.900 -0.035 0.000 1.123 45 Y CA 0.480 58.559 58.100 -0.035 0.000 1.227 45 Y CB 0.127 38.574 38.460 -0.021 0.000 1.012 45 Y HN 0.594 nan 8.280 nan 0.000 0.552 46 N N -0.937 117.791 118.700 0.048 0.000 2.238 46 N HA 0.130 4.870 4.740 0.000 0.000 0.235 46 N C -1.106 174.319 175.510 -0.141 0.000 1.209 46 N CA 0.194 53.257 53.050 0.023 0.000 0.879 46 N CB 0.131 38.671 38.487 0.087 0.000 1.136 46 N HN -0.017 nan 8.380 nan 0.000 0.517 47 V N 1.258 121.021 119.914 -0.250 0.000 2.525 47 V HA 0.477 4.597 4.120 0.000 0.000 0.299 47 V C -0.464 175.545 176.094 -0.141 0.000 1.034 47 V CA -0.792 61.279 62.300 -0.382 0.000 0.863 47 V CB 1.780 33.144 31.823 -0.764 0.000 0.999 47 V HN 0.378 nan 8.190 nan 0.000 0.423 48 K N 2.697 123.087 120.400 -0.017 0.000 2.509 48 K HA 0.787 5.107 4.320 0.000 0.000 0.266 48 K C -0.953 175.691 176.600 0.073 0.000 0.987 48 K CA -0.939 55.388 56.287 0.067 0.000 0.868 48 K CB 2.368 34.953 32.500 0.143 0.000 1.421 48 K HN 0.303 nan 8.250 nan 0.000 0.444 49 V N 1.316 121.278 119.914 0.080 0.000 2.694 49 V HA 0.255 4.375 4.120 0.000 0.000 0.306 49 V C 1.083 177.179 176.094 0.002 0.000 1.054 49 V CA 2.515 64.828 62.300 0.021 0.000 1.161 49 V CB -0.097 31.713 31.823 -0.022 0.000 0.916 49 V HN 1.126 nan 8.190 nan 0.000 0.490 50 G N 4.418 113.221 108.800 0.004 0.000 2.254 50 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 50 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 50 G C 0.003 174.937 174.900 0.057 0.000 1.003 50 G CA 0.168 45.270 45.100 0.004 0.000 0.622 50 G HN 0.756 nan 8.290 nan 0.000 0.507 51 D N 0.769 121.235 120.400 0.110 0.000 2.358 51 D HA 0.499 5.139 4.640 0.000 0.000 0.244 51 D C 0.791 177.214 176.300 0.205 0.000 1.163 51 D CA 0.508 54.627 54.000 0.198 0.000 0.945 51 D CB 1.248 42.257 40.800 0.348 0.000 1.152 51 D HN 0.209 nan 8.370 nan 0.000 0.451 52 S N -0.316 115.517 115.700 0.222 0.000 2.560 52 S HA 0.196 4.666 4.470 0.000 0.000 0.284 52 S C 1.042 175.820 174.600 0.296 0.000 1.327 52 S CA -0.132 58.183 58.200 0.193 0.000 1.055 52 S CB 0.712 63.968 63.200 0.094 0.000 0.868 52 S HN 0.429 nan 8.310 nan 0.000 0.506 53 A N 4.439 127.357 122.820 0.164 0.000 2.119 53 A HA 0.209 4.529 4.320 0.000 0.000 0.216 53 A C 0.197 177.711 177.584 -0.117 0.000 1.152 53 A CA 0.694 52.740 52.037 0.016 0.000 0.708 53 A CB -0.257 18.635 19.000 -0.180 0.000 0.805 53 A HN 0.817 nan 8.150 nan 0.000 0.460 54 Y N -2.365 117.994 120.300 0.098 0.000 2.568 54 Y HA 0.501 5.051 4.550 0.000 0.000 0.327 54 Y C 1.525 177.346 175.900 -0.132 0.000 1.163 54 Y CA -0.049 58.064 58.100 0.020 0.000 1.219 54 Y CB 1.261 39.708 38.460 -0.020 0.000 1.308 54 Y HN 0.245 nan 8.280 nan 0.000 0.503 55 G N -0.637 108.193 108.800 0.049 0.000 2.179 55 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 55 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 55 G C -0.547 174.177 174.900 -0.294 0.000 0.977 55 G CA -0.334 44.667 45.100 -0.165 0.000 0.641 55 G HN 0.551 nan 8.290 nan 0.000 0.533 56 W N 0.334 121.664 121.300 0.050 0.000 2.365 56 W HA 0.660 5.320 4.660 0.000 0.000 0.316 56 W C 0.703 177.244 176.519 0.037 0.000 1.164 56 W CA -0.465 56.903 57.345 0.037 0.000 1.204 56 W CB 1.317 30.792 29.460 0.024 0.000 1.213 56 W HN 0.424 nan 8.180 nan 0.000 0.539 57 A N 3.392 126.390 122.820 0.295 0.000 3.026 57 A HA 0.577 4.897 4.320 0.000 0.000 0.272 57 A C 0.322 178.012 177.584 0.177 0.000 1.782 57 A CA 0.422 52.570 52.037 0.186 0.000 1.451 57 A CB -1.005 18.080 19.000 0.141 0.000 1.081 57 A HN 0.743 nan 8.150 nan 0.000 0.611 58 G N -0.258 108.645 108.800 0.173 0.000 2.576 58 G HA2 0.482 4.442 3.960 0.000 0.000 0.290 58 G HA3 0.482 4.442 3.960 0.000 0.000 0.290 58 G C -2.081 172.883 174.900 0.107 0.000 1.442 58 G CA -0.487 44.689 45.100 0.126 0.000 0.792 58 G HN 0.358 nan 8.290 nan 0.000 0.491 59 D N -1.790 118.662 120.400 0.087 0.000 2.649 59 D HA 0.526 5.166 4.640 0.000 0.000 0.249 59 D C 0.175 176.552 176.300 0.128 0.000 1.112 59 D CA -0.399 53.656 54.000 0.092 0.000 0.850 59 D CB 0.815 41.688 40.800 0.121 0.000 1.399 59 D HN 0.672 nan 8.370 nan 0.000 0.503 60 H N 0.732 119.780 119.070 -0.037 0.000 2.741 60 H HA -0.149 4.407 4.556 0.000 0.000 0.305 60 H C -0.364 174.885 175.328 -0.131 0.000 1.169 60 H CA 0.609 56.552 56.048 -0.176 0.000 1.144 60 H CB -1.336 28.295 29.762 -0.220 0.000 1.397 60 H HN 0.096 nan 8.280 nan 0.000 0.409 61 V N 0.692 120.619 119.914 0.022 0.000 2.585 61 V HA 0.004 4.124 4.120 0.000 0.000 0.296 61 V C 1.019 177.101 176.094 -0.019 0.000 1.035 61 V CA 0.356 62.641 62.300 -0.026 0.000 1.084 61 V CB 1.121 32.872 31.823 -0.120 0.000 0.953 61 V HN 0.347 nan 8.190 nan 0.000 0.483 62 E N 6.920 127.117 120.200 -0.005 0.000 2.134 62 E HA 0.325 4.676 4.350 0.000 0.000 0.278 62 E C -2.380 174.204 176.600 -0.027 0.000 0.959 62 E CA -1.797 54.622 56.400 0.032 0.000 0.783 62 E CB 1.408 31.172 29.700 0.106 0.000 1.095 62 E HN 0.525 nan 8.360 nan 0.000 0.399 63 P HA 0.021 nan 4.420 nan 0.000 0.272 63 P C 0.731 178.019 177.300 -0.020 0.000 1.230 63 P CA 0.341 63.411 63.100 -0.050 0.000 0.788 63 P CB 0.823 32.517 31.700 -0.010 0.000 0.949 64 G N 0.980 109.758 108.800 -0.036 0.000 2.574 64 G HA2 -0.230 3.730 3.960 0.000 0.000 0.286 64 G HA3 -0.230 3.730 3.960 0.000 0.000 0.286 64 G C -0.727 174.148 174.900 -0.041 0.000 1.212 64 G CA 0.086 45.176 45.100 -0.016 0.000 0.979 64 G HN 0.577 nan 8.290 nan 0.000 0.557 65 V N 1.263 121.191 119.914 0.023 0.000 2.370 65 V HA 0.569 4.689 4.120 0.000 0.000 0.279 65 V C 0.432 176.531 176.094 0.009 0.000 1.029 65 V CA 0.088 62.404 62.300 0.026 0.000 0.870 65 V CB 1.342 33.275 31.823 0.184 0.000 0.984 65 V HN 0.827 nan 8.190 nan 0.000 0.451 66 S N 4.140 119.805 115.700 -0.059 0.000 2.513 66 S HA 0.579 5.049 4.470 0.000 0.000 0.276 66 S C -0.232 174.254 174.600 -0.191 0.000 1.254 66 S CA -0.486 57.642 58.200 -0.120 0.000 1.053 66 S CB 1.493 64.558 63.200 -0.226 0.000 0.958 66 S HN 0.471 nan 8.310 nan 0.000 0.491 67 V N 5.382 125.212 119.914 -0.140 0.000 2.409 67 V HA 0.499 4.619 4.120 0.000 0.000 0.291 67 V C 0.075 176.113 176.094 -0.094 0.000 1.020 67 V CA -0.661 61.586 62.300 -0.089 0.000 0.848 67 V CB 1.193 33.018 31.823 0.003 0.000 0.990 67 V HN 0.964 nan 8.190 nan 0.000 0.430 68 M N 3.703 123.245 119.600 -0.096 0.000 2.811 68 M HA 0.975 5.456 4.480 0.000 0.000 0.303 68 M C 0.002 176.316 176.300 0.024 0.000 1.227 68 M CA -0.664 54.645 55.300 0.015 0.000 0.874 68 M CB 1.867 34.485 32.600 0.030 0.000 1.681 68 M HN 0.522 nan 8.290 nan 0.000 0.500 69 A N 0.885 123.732 122.820 0.045 0.000 2.386 69 A HA 0.333 4.653 4.320 0.000 0.000 0.248 69 A C 0.809 178.404 177.584 0.018 0.000 1.082 69 A CA -0.499 51.556 52.037 0.030 0.000 0.789 69 A CB 0.206 19.224 19.000 0.032 0.000 1.025 69 A HN 0.996 nan 8.150 nan 0.000 0.490 70 R N 0.229 120.736 120.500 0.012 0.000 2.152 70 R HA -0.068 4.272 4.340 0.000 0.000 0.232 70 R C 0.487 176.792 176.300 0.008 0.000 1.117 70 R CA 1.676 57.780 56.100 0.007 0.000 0.981 70 R CB -0.262 30.041 30.300 0.005 0.000 0.870 70 R HN 0.850 nan 8.270 nan 0.000 0.451 71 R N -1.883 118.623 120.500 0.011 0.000 2.741 71 R HA 0.184 4.524 4.340 0.000 0.000 0.276 71 R C -0.355 175.951 176.300 0.010 0.000 1.028 71 R CA -0.860 55.245 56.100 0.009 0.000 0.865 71 R CB 0.671 30.974 30.300 0.006 0.000 1.268 71 R HN -0.277 nan 8.270 nan 0.000 0.475 72 K N 0.609 121.013 120.400 0.007 0.000 2.063 72 K HA -0.177 4.143 4.320 0.000 0.000 0.208 72 K C 0.772 177.377 176.600 0.007 0.000 1.048 72 K CA 2.412 58.703 56.287 0.006 0.000 0.928 72 K CB 0.004 32.505 32.500 0.002 0.000 0.713 72 K HN 0.598 nan 8.250 nan 0.000 0.442 73 E N 0.526 120.730 120.200 0.007 0.000 2.338 73 E HA -0.138 4.212 4.350 0.000 0.000 0.197 73 E C 1.018 177.624 176.600 0.010 0.000 1.007 73 E CA 1.071 57.476 56.400 0.007 0.000 0.849 73 E CB 0.130 29.833 29.700 0.006 0.000 0.774 73 E HN 0.437 nan 8.360 nan 0.000 0.506 74 E N 0.291 120.499 120.200 0.013 0.000 2.479 74 E HA -0.010 4.340 4.350 0.000 0.000 0.193 74 E C 1.189 177.802 176.600 0.021 0.000 1.049 74 E CA -0.021 56.389 56.400 0.016 0.000 0.870 74 E CB 0.202 29.912 29.700 0.016 0.000 0.944 74 E HN 0.348 nan 8.360 nan 0.000 0.492 75 E N 0.878 121.089 120.200 0.019 0.000 2.047 75 E HA -0.150 4.200 4.350 0.000 0.000 0.191 75 E C 1.980 178.594 176.600 0.023 0.000 0.987 75 E CA 0.812 57.226 56.400 0.023 0.000 0.799 75 E CB 0.035 29.744 29.700 0.015 0.000 0.752 75 E HN 0.274 nan 8.360 nan 0.000 0.449 76 I N 1.509 122.089 120.570 0.018 0.000 2.179 76 I HA -0.188 3.982 4.170 0.000 0.000 0.242 76 I C -0.678 175.453 176.117 0.023 0.000 1.088 76 I CA 0.959 62.270 61.300 0.018 0.000 1.357 76 I CB -1.236 36.773 38.000 0.014 0.000 1.051 76 I HN 0.119 nan 8.210 nan 0.000 0.409 77 P HA -0.153 nan 4.420 nan 0.000 0.219 77 P C 1.913 179.234 177.300 0.034 0.000 1.150 77 P CA 1.125 64.241 63.100 0.027 0.000 0.814 77 P CB -0.030 31.685 31.700 0.025 0.000 0.787 78 L N -0.761 120.483 121.223 0.035 0.000 2.012 78 L HA -0.116 4.224 4.340 0.000 0.000 0.210 78 L C 2.315 179.214 176.870 0.049 0.000 1.073 78 L CA 2.190 57.056 54.840 0.043 0.000 0.748 78 L CB -1.217 40.869 42.059 0.045 0.000 0.891 78 L HN -0.173 nan 8.230 nan 0.000 0.431 79 M N -1.595 118.032 119.600 0.045 0.000 2.349 79 M HA -0.039 4.441 4.480 0.000 0.000 0.266 79 M C 2.059 178.385 176.300 0.042 0.000 1.076 79 M CA 1.393 56.723 55.300 0.049 0.000 1.126 79 M CB -1.346 31.279 32.600 0.042 0.000 1.392 79 M HN 0.276 nan 8.290 nan 0.000 0.440 80 T N 0.806 115.380 114.554 0.034 0.000 2.901 80 T HA 0.123 4.473 4.350 0.000 0.000 0.252 80 T C 2.006 176.722 174.700 0.027 0.000 1.035 80 T CA 0.762 62.878 62.100 0.027 0.000 1.142 80 T CB 0.008 68.889 68.868 0.022 0.000 0.869 80 T HN 0.262 nan 8.240 nan 0.000 0.442 81 L N 0.936 122.180 121.223 0.035 0.000 2.270 81 L HA 0.144 4.484 4.340 0.000 0.000 0.210 81 L C 0.905 177.805 176.870 0.051 0.000 1.104 81 L CA 0.194 55.059 54.840 0.041 0.000 0.804 81 L CB -0.308 41.780 42.059 0.049 0.000 0.937 81 L HN 0.053 nan 8.230 nan 0.000 0.450 82 S N 0.001 115.733 115.700 0.054 0.000 2.498 82 S HA 0.115 4.585 4.470 0.000 0.000 0.281 82 S C -0.066 174.567 174.600 0.056 0.000 1.265 82 S CA -0.398 57.840 58.200 0.064 0.000 1.071 82 S CB 0.219 63.458 63.200 0.065 0.000 0.894 82 S HN 0.201 nan 8.310 nan 0.000 0.491 83 C N 3.762 123.099 119.300 0.060 0.000 2.454 83 C HA 0.512 4.972 4.460 0.000 0.000 0.336 83 C C 0.708 175.735 174.990 0.061 0.000 1.189 83 C CA -1.093 57.949 59.018 0.039 0.000 1.877 83 C CB 0.339 28.077 27.740 -0.002 0.000 2.348 83 C HN 0.763 nan 8.230 nan 0.000 0.508 84 I N 2.547 123.147 120.570 0.049 0.000 2.668 84 I HA 0.341 4.511 4.170 0.000 0.000 0.285 84 I C 1.381 177.539 176.117 0.069 0.000 1.168 84 I CA 1.815 63.151 61.300 0.061 0.000 1.424 84 I CB 0.025 38.053 38.000 0.047 0.000 1.377 84 I HN 1.096 nan 8.210 nan 0.000 0.560 85 G N 4.364 113.226 108.800 0.105 0.000 2.232 85 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 85 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 85 G C 0.245 175.315 174.900 0.283 0.000 0.996 85 G CA -0.336 44.842 45.100 0.130 0.000 0.626 85 G HN 0.657 nan 8.290 nan 0.000 0.509 86 N N 1.253 120.095 118.700 0.237 0.000 2.441 86 N HA 0.337 5.077 4.740 0.000 0.000 0.251 86 N C 0.157 175.811 175.510 0.239 0.000 1.242 86 N CA 0.128 53.330 53.050 0.253 0.000 0.898 86 N CB 0.518 39.116 38.487 0.186 0.000 1.100 86 N HN 0.487 nan 8.380 nan 0.000 0.443 87 E N 1.379 121.682 120.200 0.172 0.000 2.360 87 E HA 0.133 4.483 4.350 0.000 0.000 0.269 87 E C -1.167 175.403 176.600 -0.051 0.000 1.022 87 E CA -0.355 56.039 56.400 -0.009 0.000 0.887 87 E CB 0.663 30.358 29.700 -0.008 0.000 0.990 87 E HN 0.150 nan 8.360 nan 0.000 0.426 88 V N 5.926 125.744 119.914 -0.159 0.000 2.604 88 V HA 0.453 4.573 4.120 0.000 0.000 0.305 88 V C -0.260 175.822 176.094 -0.020 0.000 1.043 88 V CA -0.730 61.522 62.300 -0.081 0.000 0.888 88 V CB 1.586 33.328 31.823 -0.135 0.000 0.995 88 V HN 0.559 nan 8.190 nan 0.000 0.429 89 I N 3.553 124.153 120.570 0.050 0.000 2.498 89 I HA 0.470 4.640 4.170 0.000 0.000 0.290 89 I C -0.377 175.793 176.117 0.090 0.000 1.032 89 I CA -0.907 60.437 61.300 0.074 0.000 1.073 89 I CB 2.217 40.229 38.000 0.019 0.000 1.251 89 I HN 0.275 nan 8.210 nan 0.000 0.426 90 V N 6.534 126.491 119.914 0.073 0.000 2.488 90 V HA 0.200 4.320 4.120 0.000 0.000 0.277 90 V C 0.792 176.873 176.094 -0.021 0.000 1.046 90 V CA -0.053 62.240 62.300 -0.011 0.000 0.986 90 V CB 1.203 32.940 31.823 -0.144 0.000 0.989 90 V HN 0.709 nan 8.190 nan 0.000 0.475 91 M N 3.551 123.140 119.600 -0.019 0.000 2.347 91 M HA 0.244 4.724 4.480 0.000 0.000 0.302 91 M C 0.378 176.663 176.300 -0.025 0.000 1.051 91 M CA 0.228 55.518 55.300 -0.017 0.000 0.988 91 M CB 0.344 32.941 32.600 -0.006 0.000 1.475 91 M HN 0.845 nan 8.290 nan 0.000 0.530 92 S N -1.565 114.113 115.700 -0.036 0.000 2.672 92 S HA 0.868 5.338 4.470 0.000 0.000 0.271 92 S C 0.114 174.684 174.600 -0.051 0.000 1.171 92 S CA -0.023 58.155 58.200 -0.037 0.000 0.817 92 S CB 1.713 64.895 63.200 -0.030 0.000 1.150 92 S HN 0.576 nan 8.310 nan 0.000 0.478 93 G N 0.960 109.732 108.800 -0.046 0.000 2.693 93 G HA2 -0.134 3.827 3.960 0.000 0.000 0.226 93 G HA3 -0.134 3.827 3.960 0.000 0.000 0.226 93 G C -0.215 174.652 174.900 -0.056 0.000 1.354 93 G CA 0.378 45.448 45.100 -0.051 0.000 0.873 93 G HN 0.774 nan 8.290 nan 0.000 0.562 94 D N 0.258 120.623 120.400 -0.059 0.000 2.269 94 D HA 0.188 4.828 4.640 0.000 0.000 0.208 94 D C 2.311 178.570 176.300 -0.068 0.000 0.963 94 D CA 1.533 55.500 54.000 -0.055 0.000 0.864 94 D CB -0.171 40.600 40.800 -0.048 0.000 0.936 94 D HN 0.902 nan 8.370 nan 0.000 0.505 95 A N 0.368 123.129 122.820 -0.099 0.000 2.423 95 A HA 0.046 4.366 4.320 0.000 0.000 0.246 95 A C 0.931 178.445 177.584 -0.116 0.000 1.278 95 A CA -0.340 51.621 52.037 -0.126 0.000 0.903 95 A CB -0.208 18.665 19.000 -0.212 0.000 0.997 95 A HN -0.054 nan 8.150 nan 0.000 0.510 96 K N 0.146 120.495 120.400 -0.084 0.000 2.530 96 K HA 0.194 4.514 4.320 0.000 0.000 0.280 96 K C 1.299 177.871 176.600 -0.048 0.000 1.004 96 K CA 1.275 57.524 56.287 -0.063 0.000 1.071 96 K CB -0.099 32.374 32.500 -0.045 0.000 0.876 96 K HN 0.791 nan 8.250 nan 0.000 0.487 97 G N 2.104 110.883 108.800 -0.035 0.000 2.268 97 G HA2 -0.262 3.698 3.960 0.000 0.000 0.240 97 G HA3 -0.262 3.698 3.960 0.000 0.000 0.240 97 G C 0.002 174.895 174.900 -0.012 0.000 1.010 97 G CA 0.219 45.307 45.100 -0.020 0.000 0.618 97 G HN 0.650 nan 8.290 nan 0.000 0.516 98 S N 0.849 116.533 115.700 -0.026 0.000 2.572 98 S HA 0.574 5.044 4.470 0.000 0.000 0.279 98 S C 0.572 175.235 174.600 0.105 0.000 1.341 98 S CA 0.117 58.320 58.200 0.006 0.000 1.043 98 S CB 0.937 64.093 63.200 -0.074 0.000 0.887 98 S HN 0.567 nan 8.310 nan 0.000 0.516 99 R N 0.453 121.028 120.500 0.125 0.000 2.670 99 R HA 0.697 5.037 4.340 0.000 0.000 0.289 99 R C 0.324 176.596 176.300 -0.046 0.000 0.965 99 R CA -0.557 55.566 56.100 0.038 0.000 0.899 99 R CB 2.050 32.288 30.300 -0.104 0.000 1.173 99 R HN 0.737 nan 8.270 nan 0.000 0.456 100 G N 1.188 109.746 108.800 -0.404 0.000 3.021 100 G HA2 0.693 4.653 3.960 0.000 0.000 0.290 100 G HA3 0.693 4.653 3.960 0.000 0.000 0.290 100 G C -1.641 172.717 174.900 -0.903 0.000 1.291 100 G CA -0.438 44.182 45.100 -0.800 0.000 0.834 100 G HN 0.288 nan 8.290 nan 0.000 0.564 101 F N -0.663 119.146 119.950 -0.235 0.000 2.578 101 F HA 0.496 5.023 4.527 0.000 0.000 0.311 101 F C 0.173 175.915 175.800 -0.097 0.000 1.094 101 F CA -0.832 57.112 58.000 -0.093 0.000 0.923 101 F CB 2.368 41.358 39.000 -0.017 0.000 1.230 101 F HN 0.231 nan 8.300 nan 0.000 0.450 102 V N 1.870 121.882 119.914 0.163 0.000 2.521 102 V HA 0.114 4.234 4.120 0.000 0.000 0.286 102 V C 0.944 177.103 176.094 0.108 0.000 1.034 102 V CA 0.714 63.072 62.300 0.096 0.000 1.045 102 V CB 0.924 32.801 31.823 0.091 0.000 0.974 102 V HN 1.031 nan 8.190 nan 0.000 0.480 103 T N 0.949 115.554 114.554 0.084 0.000 3.037 103 T HA 0.478 4.828 4.350 0.000 0.000 0.252 103 T C 0.686 175.422 174.700 0.060 0.000 1.073 103 T CA 0.482 62.622 62.100 0.067 0.000 1.091 103 T CB 0.526 69.433 68.868 0.064 0.000 0.935 103 T HN 1.123 nan 8.240 nan 0.000 0.488 104 G N 0.710 109.554 108.800 0.074 0.000 2.342 104 G HA2 0.518 4.478 3.960 0.000 0.000 0.297 104 G HA3 0.518 4.478 3.960 0.000 0.000 0.297 104 G C -2.312 172.654 174.900 0.110 0.000 1.313 104 G CA -0.833 44.316 45.100 0.083 0.000 0.830 104 G HN 0.564 nan 8.290 nan 0.000 0.506 105 K N -0.827 119.654 120.400 0.136 0.000 2.551 105 K HA 0.641 4.961 4.320 0.000 0.000 0.269 105 K C -1.914 174.841 176.600 0.258 0.000 0.949 105 K CA -1.055 55.338 56.287 0.176 0.000 0.849 105 K CB 2.442 35.022 32.500 0.133 0.000 1.411 105 K HN 0.746 nan 8.250 nan 0.000 0.432 106 H N 0.458 119.606 119.070 0.129 0.000 2.823 106 H HA 0.343 4.899 4.556 0.000 0.000 0.332 106 H C -0.694 174.669 175.328 0.058 0.000 0.980 106 H CA -0.805 55.321 56.048 0.130 0.000 1.286 106 H CB 1.703 31.541 29.762 0.127 0.000 1.541 106 H HN 0.913 nan 8.280 nan 0.000 0.521 107 G N 1.926 110.821 108.800 0.158 0.000 2.539 107 G HA2 0.445 4.405 3.960 0.000 0.000 0.258 107 G HA3 0.445 4.405 3.960 0.000 0.000 0.258 107 G C 0.649 175.442 174.900 -0.179 0.000 1.202 107 G CA 0.425 45.523 45.100 -0.003 0.000 0.851 107 G HN 1.035 nan 8.290 nan 0.000 0.556 108 G N -0.431 108.274 108.800 -0.158 0.000 3.662 108 G HA2 -0.204 3.756 3.960 0.000 0.000 0.251 108 G HA3 -0.204 3.756 3.960 0.000 0.000 0.251 108 G C 1.600 176.345 174.900 -0.258 0.000 1.815 108 G CA 1.287 46.267 45.100 -0.200 0.000 1.373 108 G HN 1.942 nan 8.290 nan 0.000 0.571 109 V N -0.828 118.829 119.914 -0.428 0.000 2.688 109 V HA 0.076 4.196 4.120 0.000 0.000 0.256 109 V C 1.037 176.902 176.094 -0.382 0.000 1.084 109 V CA 2.043 64.061 62.300 -0.470 0.000 1.103 109 V CB -1.143 30.197 31.823 -0.805 0.000 0.688 109 V HN 1.453 nan 8.190 nan 0.000 0.480 110 N N 0.939 119.451 118.700 -0.313 0.000 2.663 110 N HA -0.183 4.557 4.740 0.000 0.000 0.263 110 N C -0.324 175.232 175.510 0.077 0.000 1.109 110 N CA 1.167 54.161 53.050 -0.094 0.000 0.701 110 N CB -2.024 36.445 38.487 -0.031 0.000 0.879 110 N HN 0.917 nan 8.380 nan 0.000 0.550 111 H N -1.243 117.819 119.070 -0.013 0.000 2.492 111 H HA 0.588 5.145 4.556 0.000 0.000 0.345 111 H C -0.046 175.324 175.328 0.069 0.000 1.136 111 H CA -1.096 54.969 56.048 0.029 0.000 1.202 111 H CB 1.663 31.449 29.762 0.041 0.000 1.524 111 H HN -0.056 nan 8.280 nan 0.000 0.506 112 V N 4.795 124.815 119.914 0.176 0.000 2.472 112 V HA 0.223 4.343 4.120 0.000 0.000 0.290 112 V C -0.124 176.031 176.094 0.102 0.000 1.037 112 V CA -0.640 61.735 62.300 0.125 0.000 0.908 112 V CB 1.443 33.318 31.823 0.087 0.000 0.985 112 V HN 0.476 nan 8.190 nan 0.000 0.454 113 L N 5.256 126.540 121.223 0.102 0.000 2.307 113 L HA 0.760 5.100 4.340 0.000 0.000 0.284 113 L C -0.813 176.087 176.870 0.050 0.000 1.023 113 L CA -0.724 54.165 54.840 0.082 0.000 0.810 113 L CB 1.851 43.972 42.059 0.104 0.000 1.231 113 L HN 0.329 nan 8.230 nan 0.000 0.423 114 V N 1.010 120.936 119.914 0.020 0.000 2.760 114 V HA 0.269 4.389 4.120 0.000 0.000 0.309 114 V C -0.965 175.076 176.094 -0.089 0.000 1.077 114 V CA -0.705 61.549 62.300 -0.076 0.000 0.910 114 V CB 2.056 33.774 31.823 -0.175 0.000 1.008 114 V HN 0.722 nan 8.190 nan 0.000 0.424 115 H N 3.987 122.937 119.070 -0.201 0.000 2.552 115 H HA 0.695 5.251 4.556 0.000 0.000 0.311 115 H C -1.379 173.760 175.328 -0.316 0.000 1.071 115 H CA -0.230 55.746 56.048 -0.120 0.000 1.307 115 H CB 0.724 30.493 29.762 0.011 0.000 1.416 115 H HN 0.435 nan 8.280 nan 0.000 0.464 116 F N 1.665 121.325 119.950 -0.483 0.000 2.575 116 F HA 0.286 4.813 4.527 0.000 0.000 0.330 116 F C 0.544 176.011 175.800 -0.556 0.000 1.056 116 F CA -1.062 56.716 58.000 -0.369 0.000 0.964 116 F CB 1.211 40.092 39.000 -0.197 0.000 1.258 116 F HN 0.510 nan 8.300 nan 0.000 0.484 117 E N 0.779 120.969 120.200 -0.018 0.000 2.437 117 E HA -0.077 4.273 4.350 0.000 0.000 0.263 117 E C 0.766 177.376 176.600 0.018 0.000 1.030 117 E CA 0.102 56.519 56.400 0.027 0.000 0.934 117 E CB 0.677 30.434 29.700 0.096 0.000 0.943 117 E HN 0.746 nan 8.360 nan 0.000 0.444 118 E N 2.251 122.474 120.200 0.038 0.000 2.130 118 E HA -0.274 4.076 4.350 0.000 0.000 0.196 118 E C 1.125 177.749 176.600 0.041 0.000 0.998 118 E CA 1.719 58.147 56.400 0.046 0.000 0.806 118 E CB 0.197 29.937 29.700 0.068 0.000 0.738 118 E HN 0.439 nan 8.360 nan 0.000 0.459 119 E N -0.098 120.123 120.200 0.035 0.000 2.118 119 E HA -0.177 4.174 4.350 0.000 0.000 0.195 119 E C 2.052 178.652 176.600 0.000 0.000 0.992 119 E CA 1.192 57.604 56.400 0.020 0.000 0.804 119 E CB -0.195 29.517 29.700 0.019 0.000 0.741 119 E HN 0.137 nan 8.360 nan 0.000 0.458 120 V N 0.879 120.783 119.914 -0.015 0.000 2.515 120 V HA -0.210 3.910 4.120 0.000 0.000 0.250 120 V C 2.116 178.153 176.094 -0.094 0.000 1.058 120 V CA 1.300 63.550 62.300 -0.082 0.000 1.064 120 V CB -0.425 31.320 31.823 -0.131 0.000 0.675 120 V HN 0.287 nan 8.190 nan 0.000 0.461 121 L N 0.361 121.568 121.223 -0.028 0.000 2.083 121 L HA -0.116 4.225 4.340 0.000 0.000 0.209 121 L C 2.607 179.549 176.870 0.120 0.000 1.083 121 L CA 1.743 56.592 54.840 0.015 0.000 0.752 121 L CB -1.151 40.956 42.059 0.081 0.000 0.899 121 L HN 0.485 nan 8.230 nan 0.000 0.433 122 G N 0.088 108.945 108.800 0.096 0.000 2.448 122 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 122 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 122 G C 1.614 176.530 174.900 0.027 0.000 1.127 122 G CA 0.365 45.507 45.100 0.070 0.000 0.766 122 G HN 0.367 nan 8.290 nan 0.000 0.552 123 K N -0.413 119.979 120.400 -0.014 0.000 2.426 123 K HA 0.275 4.595 4.320 0.000 0.000 0.193 123 K C 0.484 177.048 176.600 -0.061 0.000 1.028 123 K CA -0.277 55.986 56.287 -0.041 0.000 1.047 123 K CB 0.242 32.704 32.500 -0.063 0.000 0.821 123 K HN 0.243 nan 8.250 nan 0.000 0.513 124 L N 1.196 122.377 121.223 -0.069 0.000 2.418 124 L HA 0.274 4.614 4.340 0.000 0.000 0.265 124 L C -0.206 176.637 176.870 -0.045 0.000 1.143 124 L CA -0.590 54.187 54.840 -0.105 0.000 0.809 124 L CB 0.660 42.615 42.059 -0.173 0.000 1.124 124 L HN 0.030 nan 8.230 nan 0.000 0.456 125 M N 1.601 121.166 119.600 -0.058 0.000 2.446 125 M HA 0.396 4.877 4.480 0.000 0.000 0.294 125 M C -1.015 175.258 176.300 -0.045 0.000 1.158 125 M CA -0.572 54.708 55.300 -0.033 0.000 0.899 125 M CB 1.916 34.498 32.600 -0.030 0.000 1.687 125 M HN 0.115 nan 8.290 nan 0.000 0.455 126 V N 4.953 124.846 119.914 -0.034 0.000 2.694 126 V HA 0.392 4.512 4.120 0.000 0.000 0.306 126 V C 1.321 177.393 176.094 -0.037 0.000 1.054 126 V CA 1.803 64.078 62.300 -0.042 0.000 1.161 126 V CB 0.179 31.983 31.823 -0.032 0.000 0.916 126 V HN 1.184 nan 8.190 nan 0.000 0.490 127 G N 3.632 112.408 108.800 -0.041 0.000 2.217 127 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 127 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 127 G C -0.034 174.846 174.900 -0.034 0.000 0.990 127 G CA 0.028 45.108 45.100 -0.033 0.000 0.627 127 G HN 0.692 nan 8.290 nan 0.000 0.522 128 D N 1.643 122.017 120.400 -0.044 0.000 2.472 128 D HA 0.341 4.982 4.640 0.000 0.000 0.237 128 D C 0.924 177.202 176.300 -0.036 0.000 1.141 128 D CA 0.484 54.456 54.000 -0.048 0.000 0.875 128 D CB 0.561 41.317 40.800 -0.073 0.000 1.192 128 D HN 0.429 nan 8.370 nan 0.000 0.450 129 K N 1.828 122.211 120.400 -0.029 0.000 2.350 129 K HA 0.296 4.616 4.320 0.000 0.000 0.279 129 K C -0.174 176.424 176.600 -0.004 0.000 1.027 129 K CA -0.260 56.018 56.287 -0.015 0.000 0.969 129 K CB 1.001 33.493 32.500 -0.012 0.000 0.954 129 K HN 0.281 nan 8.250 nan 0.000 0.474 130 I N 3.830 124.408 120.570 0.013 0.000 2.499 130 I HA 0.226 4.396 4.170 0.000 0.000 0.288 130 I C -0.974 175.164 176.117 0.036 0.000 1.048 130 I CA -0.906 60.419 61.300 0.041 0.000 1.062 130 I CB 1.451 39.489 38.000 0.063 0.000 1.238 130 I HN 0.454 nan 8.210 nan 0.000 0.426 131 L N 7.987 129.234 121.223 0.040 0.000 2.298 131 L HA 0.607 4.947 4.340 0.000 0.000 0.284 131 L C -0.853 176.037 176.870 0.033 0.000 1.013 131 L CA 0.001 54.859 54.840 0.029 0.000 0.824 131 L CB 0.958 43.028 42.059 0.018 0.000 1.221 131 L HN 0.389 nan 8.230 nan 0.000 0.418 132 I N 4.939 125.531 120.570 0.036 0.000 2.336 132 I HA 0.293 4.463 4.170 0.000 0.000 0.292 132 I C 0.198 176.342 176.117 0.046 0.000 0.991 132 I CA -0.495 60.830 61.300 0.041 0.000 1.227 132 I CB 1.050 39.080 38.000 0.050 0.000 1.366 132 I HN 0.521 nan 8.210 nan 0.000 0.466 133 K N 6.158 126.587 120.400 0.049 0.000 2.142 133 K HA 0.401 4.721 4.320 0.000 0.000 0.250 133 K C -0.006 176.663 176.600 0.115 0.000 1.148 133 K CA -0.322 55.997 56.287 0.053 0.000 1.040 133 K CB 0.508 33.020 32.500 0.019 0.000 1.569 133 K HN 0.701 nan 8.250 nan 0.000 0.361 134 A N 2.395 125.284 122.820 0.116 0.000 2.450 134 A HA 0.258 4.578 4.320 0.000 0.000 0.255 134 A C -1.124 176.621 177.584 0.269 0.000 1.096 134 A CA 0.020 52.151 52.037 0.157 0.000 0.778 134 A CB 0.025 19.090 19.000 0.107 0.000 1.031 134 A HN 0.746 nan 8.150 nan 0.000 0.494 135 W N 1.647 122.958 121.300 0.017 0.000 3.651 135 W HA 0.503 5.164 4.660 0.000 0.000 0.322 135 W C 0.256 176.777 176.519 0.003 0.000 1.132 135 W CA -0.020 57.331 57.345 0.010 0.000 1.277 135 W CB 0.956 30.427 29.460 0.018 0.000 1.249 135 W HN 1.508 nan 8.180 nan 0.000 0.448 136 G N 2.995 111.641 108.800 -0.256 0.000 3.259 136 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 136 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 136 G C -0.083 174.675 174.900 -0.236 0.000 0.993 136 G CA -0.671 44.180 45.100 -0.414 0.000 0.836 136 G HN 0.269 nan 8.290 nan 0.000 0.514 137 Q N 0.631 120.363 119.800 -0.114 0.000 2.313 137 Q HA 0.462 4.802 4.340 0.000 0.000 0.266 137 Q C 1.259 177.214 176.000 -0.076 0.000 0.989 137 Q CA 1.210 56.962 55.803 -0.084 0.000 0.890 137 Q CB 1.083 29.801 28.738 -0.035 0.000 1.200 137 Q HN 1.437 nan 8.270 nan 0.000 0.396 138 G N 1.452 110.200 108.800 -0.085 0.000 2.195 138 G HA2 -0.263 3.697 3.960 0.000 0.000 0.224 138 G HA3 -0.263 3.697 3.960 0.000 0.000 0.224 138 G C -0.126 174.711 174.900 -0.105 0.000 0.990 138 G CA 0.004 45.062 45.100 -0.071 0.000 0.639 138 G HN 0.481 nan 8.290 nan 0.000 0.514 139 L N 1.298 122.419 121.223 -0.170 0.000 2.525 139 L HA 0.593 4.933 4.340 0.000 0.000 0.278 139 L C 0.344 177.102 176.870 -0.186 0.000 1.218 139 L CA 0.646 55.355 54.840 -0.218 0.000 0.878 139 L CB 0.400 42.252 42.059 -0.344 0.000 1.127 139 L HN 0.236 nan 8.230 nan 0.000 0.492 140 K N 5.418 125.728 120.400 -0.150 0.000 2.422 140 K HA 0.489 4.809 4.320 0.000 0.000 0.251 140 K C -1.371 175.177 176.600 -0.087 0.000 0.933 140 K CA -0.712 55.511 56.287 -0.106 0.000 0.798 140 K CB 1.739 34.203 32.500 -0.060 0.000 1.238 140 K HN 0.512 nan 8.250 nan 0.000 0.428 141 L N 5.173 126.367 121.223 -0.048 0.000 2.268 141 L HA 0.215 4.555 4.340 0.000 0.000 0.289 141 L C 1.151 178.035 176.870 0.025 0.000 1.064 141 L CA -0.264 54.596 54.840 0.032 0.000 0.824 141 L CB 0.296 42.433 42.059 0.130 0.000 1.202 141 L HN 0.606 nan 8.230 nan 0.000 0.433 142 L N 1.960 123.183 121.223 -0.000 0.000 2.201 142 L HA -0.123 4.217 4.340 0.000 0.000 0.212 142 L C 1.285 178.107 176.870 -0.081 0.000 1.105 142 L CA 0.902 55.724 54.840 -0.029 0.000 0.775 142 L CB -0.139 41.908 42.059 -0.020 0.000 0.913 142 L HN 0.682 nan 8.230 nan 0.000 0.440 143 D N -1.785 118.518 120.400 -0.161 0.000 2.339 143 D HA 0.023 4.664 4.640 0.000 0.000 0.217 143 D C 0.450 176.382 176.300 -0.614 0.000 1.050 143 D CA 0.636 54.403 54.000 -0.388 0.000 0.856 143 D CB 0.272 40.779 40.800 -0.489 0.000 0.922 143 D HN 0.376 nan 8.370 nan 0.000 0.518 144 H N 0.036 119.108 119.070 0.003 0.000 2.439 144 H HA 0.158 4.714 4.556 0.000 0.000 0.228 144 H C -1.749 173.573 175.328 -0.010 0.000 1.423 144 H CA -1.150 54.898 56.048 0.000 0.000 1.386 144 H CB 1.400 31.166 29.762 0.007 0.000 1.641 144 H HN -0.008 nan 8.280 nan 0.000 0.508 145 P HA -0.105 nan 4.420 nan 0.000 0.222 145 P C 0.633 177.951 177.300 0.030 0.000 1.147 145 P CA 1.001 64.116 63.100 0.025 0.000 0.790 145 P CB 0.549 32.253 31.700 0.007 0.000 0.780 146 D N -0.646 119.780 120.400 0.044 0.000 2.339 146 D HA 0.064 4.705 4.640 0.000 0.000 0.217 146 D C 0.279 176.589 176.300 0.017 0.000 1.050 146 D CA 0.235 54.252 54.000 0.029 0.000 0.856 146 D CB 0.530 41.347 40.800 0.028 0.000 0.922 146 D HN 0.076 nan 8.370 nan 0.000 0.518 147 V N 2.552 122.484 119.914 0.031 0.000 2.350 147 V HA 0.156 4.276 4.120 0.000 0.000 0.276 147 V C 0.296 176.373 176.094 -0.028 0.000 1.028 147 V CA -0.729 61.571 62.300 -0.001 0.000 0.860 147 V CB 1.540 33.363 31.823 0.000 0.000 0.990 147 V HN -0.163 nan 8.190 nan 0.000 0.453 148 K N 4.286 124.648 120.400 -0.063 0.000 2.130 148 K HA 0.695 5.015 4.320 0.000 0.000 0.268 148 K C -0.381 176.152 176.600 -0.111 0.000 0.983 148 K CA -0.451 55.775 56.287 -0.102 0.000 0.893 148 K CB 2.255 34.663 32.500 -0.153 0.000 1.066 148 K HN 0.568 nan 8.250 nan 0.000 0.450 149 V N -0.431 119.391 119.914 -0.154 0.000 2.864 149 V HA 0.813 4.933 4.120 0.000 0.000 0.314 149 V C -0.338 175.640 176.094 -0.195 0.000 1.073 149 V CA -1.076 61.106 62.300 -0.196 0.000 0.956 149 V CB 1.678 33.279 31.823 -0.370 0.000 1.023 149 V HN 0.954 nan 8.190 nan 0.000 0.435 150 M N 0.888 120.386 119.600 -0.169 0.000 2.895 150 M HA 0.608 5.088 4.480 0.000 0.000 0.271 150 M C -0.435 175.807 176.300 -0.098 0.000 1.174 150 M CA -0.597 54.622 55.300 -0.135 0.000 0.816 150 M CB 1.819 34.355 32.600 -0.106 0.000 1.647 150 M HN 0.622 nan 8.290 nan 0.000 0.506 151 N N -0.225 118.429 118.700 -0.076 0.000 2.753 151 N HA -0.156 4.584 4.740 0.000 0.000 0.251 151 N C -1.027 174.463 175.510 -0.034 0.000 1.097 151 N CA 1.533 54.562 53.050 -0.035 0.000 0.786 151 N CB -1.210 37.274 38.487 -0.005 0.000 1.137 151 N HN 0.791 nan 8.380 nan 0.000 0.566 152 I N 0.104 120.624 120.570 -0.083 0.000 2.569 152 I HA 0.179 4.349 4.170 0.000 0.000 0.290 152 I C -0.499 175.529 176.117 -0.148 0.000 1.088 152 I CA -0.736 60.524 61.300 -0.067 0.000 1.047 152 I CB 1.648 39.647 38.000 -0.002 0.000 1.237 152 I HN -0.077 nan 8.210 nan 0.000 0.421 153 D N 8.613 128.957 120.400 -0.093 0.000 2.450 153 D HA 0.070 4.710 4.640 0.000 0.000 0.247 153 D C -1.852 174.304 176.300 -0.240 0.000 1.162 153 D CA -1.073 52.832 54.000 -0.157 0.000 0.879 153 D CB 1.851 42.677 40.800 0.043 0.000 1.163 153 D HN 0.302 nan 8.370 nan 0.000 0.472 154 P HA -0.116 nan 4.420 nan 0.000 0.216 154 P C 0.669 177.890 177.300 -0.131 0.000 1.150 154 P CA 0.834 63.690 63.100 -0.406 0.000 0.837 154 P CB 0.334 31.600 31.700 -0.722 0.000 0.786 155 D N -0.900 119.477 120.400 -0.038 0.000 2.144 155 D HA -0.121 4.519 4.640 0.000 0.000 0.199 155 D C 1.855 178.137 176.300 -0.030 0.000 0.984 155 D CA 0.850 54.883 54.000 0.054 0.000 0.834 155 D CB -0.814 40.108 40.800 0.205 0.000 0.955 155 D HN 0.072 nan 8.370 nan 0.000 0.465 156 L N 0.003 121.212 121.223 -0.022 0.000 2.056 156 L HA -0.058 4.282 4.340 0.000 0.000 0.207 156 L C 2.044 178.842 176.870 -0.119 0.000 1.078 156 L CA 1.209 56.001 54.840 -0.081 0.000 0.749 156 L CB -0.745 41.289 42.059 -0.042 0.000 0.901 156 L HN -0.081 nan 8.230 nan 0.000 0.433 157 F N 0.907 120.737 119.950 -0.201 0.000 2.120 157 F HA -0.252 4.275 4.527 0.000 0.000 0.300 157 F C 2.284 177.935 175.800 -0.248 0.000 1.095 157 F CA 2.083 59.961 58.000 -0.203 0.000 1.249 157 F CB -0.222 38.661 39.000 -0.194 0.000 0.995 157 F HN 0.261 nan 8.300 nan 0.000 0.480 158 E N -0.331 119.693 120.200 -0.294 0.000 2.347 158 E HA -0.150 4.200 4.350 0.000 0.000 0.196 158 E C 1.408 177.722 176.600 -0.477 0.000 1.008 158 E CA 0.776 56.835 56.400 -0.569 0.000 0.852 158 E CB -0.069 29.176 29.700 -0.758 0.000 0.783 158 E HN 0.473 nan 8.360 nan 0.000 0.505 159 K N 0.190 120.331 120.400 -0.431 0.000 2.372 159 K HA 0.161 4.481 4.320 0.000 0.000 0.200 159 K C 1.151 177.279 176.600 -0.785 0.000 1.022 159 K CA -0.075 55.905 56.287 -0.511 0.000 1.125 159 K CB 0.515 32.695 32.500 -0.533 0.000 0.855 159 K HN 0.077 nan 8.250 nan 0.000 0.524 160 L N 0.197 121.054 121.223 -0.609 0.000 2.599 160 L HA 0.091 4.431 4.340 0.000 0.000 0.230 160 L C 0.979 177.672 176.870 -0.296 0.000 1.141 160 L CA 0.341 54.871 54.840 -0.517 0.000 0.877 160 L CB -0.165 41.670 42.059 -0.373 0.000 1.009 160 L HN 0.456 nan 8.230 nan 0.000 0.447 161 G N 0.959 109.605 108.800 -0.256 0.000 2.143 161 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 161 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 161 G C 0.213 175.044 174.900 -0.114 0.000 0.991 161 G CA -0.211 44.813 45.100 -0.127 0.000 0.689 161 G HN 0.296 nan 8.290 nan 0.000 0.522 162 I N 0.330 120.790 120.570 -0.182 0.000 2.529 162 I HA 0.320 4.490 4.170 0.000 0.000 0.284 162 I C 0.705 176.778 176.117 -0.074 0.000 1.082 162 I CA 0.285 61.495 61.300 -0.151 0.000 1.406 162 I CB 1.055 38.878 38.000 -0.296 0.000 1.405 162 I HN 0.166 nan 8.210 nan 0.000 0.548 163 Q N 5.239 125.036 119.800 -0.004 0.000 2.304 163 Q HA 0.300 4.641 4.340 0.000 0.000 0.270 163 Q C -0.963 175.089 176.000 0.086 0.000 1.035 163 Q CA -0.678 55.137 55.803 0.020 0.000 0.781 163 Q CB 2.667 31.392 28.738 -0.022 0.000 1.261 163 Q HN 0.508 nan 8.270 nan 0.000 0.444 164 E N 3.204 123.447 120.200 0.070 0.000 2.167 164 E HA 0.290 4.640 4.350 0.000 0.000 0.284 164 E C -1.288 175.375 176.600 0.104 0.000 1.016 164 E CA -0.280 56.178 56.400 0.097 0.000 0.817 164 E CB 0.840 30.617 29.700 0.128 0.000 1.080 164 E HN 0.320 nan 8.360 nan 0.000 0.397 165 K N 4.210 124.698 120.400 0.146 0.000 2.581 165 K HA 0.177 4.497 4.320 0.000 0.000 0.249 165 K C -0.950 175.722 176.600 0.121 0.000 0.966 165 K CA -0.596 55.756 56.287 0.109 0.000 0.811 165 K CB 0.767 33.301 32.500 0.057 0.000 1.223 165 K HN 0.593 nan 8.250 nan 0.000 0.438 166 N N 2.713 121.462 118.700 0.082 0.000 2.727 166 N HA -0.217 4.523 4.740 0.000 0.000 0.249 166 N C 0.468 176.026 175.510 0.081 0.000 1.048 166 N CA 1.658 54.750 53.050 0.070 0.000 0.714 166 N CB -1.133 37.390 38.487 0.061 0.000 0.959 166 N HN 1.123 nan 8.380 nan 0.000 0.544 167 G N -1.538 107.329 108.800 0.111 0.000 2.184 167 G HA2 -0.364 3.596 3.960 0.000 0.000 0.264 167 G HA3 -0.364 3.596 3.960 0.000 0.000 0.264 167 G C 0.067 175.042 174.900 0.125 0.000 0.975 167 G CA 1.049 46.245 45.100 0.158 0.000 0.642 167 G HN 0.547 nan 8.290 nan 0.000 0.536 168 K N -0.294 120.139 120.400 0.055 0.000 2.203 168 K HA 0.714 5.034 4.320 0.000 0.000 0.251 168 K C 0.047 176.583 176.600 -0.107 0.000 0.944 168 K CA -0.898 55.351 56.287 -0.064 0.000 0.829 168 K CB 1.762 34.199 32.500 -0.105 0.000 1.125 168 K HN 0.167 nan 8.250 nan 0.000 0.430 169 I N 3.545 123.983 120.570 -0.221 0.000 2.307 169 I HA 0.156 4.326 4.170 0.000 0.000 0.289 169 I C -0.071 175.923 176.117 -0.206 0.000 1.021 169 I CA -0.584 60.610 61.300 -0.176 0.000 1.224 169 I CB 0.471 38.342 38.000 -0.215 0.000 1.376 169 I HN 0.386 nan 8.210 nan 0.000 0.470 170 H N 6.038 125.067 119.070 -0.068 0.000 2.562 170 H HA 0.408 4.964 4.556 0.000 0.000 0.314 170 H C -0.686 174.603 175.328 -0.065 0.000 1.079 170 H CA -0.450 55.565 56.048 -0.055 0.000 1.349 170 H CB 1.955 31.690 29.762 -0.045 0.000 1.432 170 H HN 0.242 nan 8.280 nan 0.000 0.479 171 V N 6.298 126.226 119.914 0.024 0.000 2.443 171 V HA 0.192 4.313 4.120 0.000 0.000 0.293 171 V C -2.291 173.803 176.094 0.000 0.000 1.021 171 V CA -2.006 60.287 62.300 -0.011 0.000 0.848 171 V CB 1.746 33.549 31.823 -0.033 0.000 0.998 171 V HN 0.621 nan 8.190 nan 0.000 0.424 172 P HA 0.287 nan 4.420 nan 0.000 0.271 172 P C -0.627 176.673 177.300 -0.000 0.000 1.226 172 P CA 0.160 63.262 63.100 0.003 0.000 0.765 172 P CB 1.027 32.730 31.700 0.006 0.000 0.835 173 V N 1.434 121.347 119.914 -0.001 0.000 3.078 173 V HA 0.463 4.583 4.120 0.000 0.000 0.311 173 V C 0.834 176.923 176.094 -0.007 0.000 1.138 173 V CA -0.658 61.638 62.300 -0.006 0.000 1.007 173 V CB 1.856 33.671 31.823 -0.013 0.000 1.045 173 V HN 0.279 nan 8.190 nan 0.000 0.432 174 V N -1.040 118.868 119.914 -0.010 0.000 3.354 174 V HA 0.822 4.942 4.120 0.000 0.000 0.258 174 V C 0.730 176.814 176.094 -0.016 0.000 1.159 174 V CA 0.943 63.236 62.300 -0.011 0.000 1.125 174 V CB -0.339 31.479 31.823 -0.009 0.000 0.774 174 V HN 2.078 nan 8.190 nan 0.000 0.464 175 A N -0.208 122.600 122.820 -0.021 0.000 2.605 175 A HA 0.723 5.043 4.320 0.000 0.000 0.294 175 A C -1.071 176.490 177.584 -0.037 0.000 1.062 175 A CA -0.904 51.116 52.037 -0.029 0.000 0.682 175 A CB 1.377 20.358 19.000 -0.032 0.000 1.278 175 A HN 0.251 nan 8.150 nan 0.000 0.410 176 K N 1.444 121.817 120.400 -0.043 0.000 2.394 176 K HA 0.607 4.927 4.320 0.000 0.000 0.260 176 K C -1.345 175.210 176.600 -0.075 0.000 0.967 176 K CA -0.139 56.117 56.287 -0.053 0.000 0.855 176 K CB 1.721 34.196 32.500 -0.041 0.000 1.101 176 K HN 0.574 nan 8.250 nan 0.000 0.433 177 I N 4.904 125.413 120.570 -0.101 0.000 2.354 177 I HA 0.267 4.437 4.170 0.000 0.000 0.292 177 I C -2.245 173.757 176.117 -0.193 0.000 0.989 177 I CA -2.643 58.569 61.300 -0.146 0.000 1.188 177 I CB 1.545 39.450 38.000 -0.160 0.000 1.342 177 I HN 0.253 nan 8.210 nan 0.000 0.457 178 P HA 0.062 nan 4.420 nan 0.000 0.271 178 P C 0.471 177.556 177.300 -0.359 0.000 1.218 178 P CA -0.095 62.825 63.100 -0.299 0.000 0.780 178 P CB 0.915 32.317 31.700 -0.496 0.000 0.901 179 A N 3.260 125.944 122.820 -0.227 0.000 1.915 179 A HA -0.277 4.043 4.320 0.000 0.000 0.220 179 A C 1.953 179.459 177.584 -0.130 0.000 1.198 179 A CA 2.175 54.062 52.037 -0.251 0.000 0.647 179 A CB -1.958 17.162 19.000 0.199 0.000 0.825 179 A HN 0.824 nan 8.150 nan 0.000 0.456 180 H N -2.421 116.639 119.070 -0.017 0.000 2.491 180 H HA 0.020 4.576 4.556 0.000 0.000 0.290 180 H C 1.288 176.607 175.328 -0.015 0.000 1.050 180 H CA 1.267 57.312 56.048 -0.006 0.000 1.309 180 H CB -0.425 29.326 29.762 -0.018 0.000 1.392 180 H HN 0.371 nan 8.280 nan 0.000 0.554 181 M N 0.859 120.280 119.600 -0.299 0.000 2.618 181 M HA 0.142 4.622 4.480 0.000 0.000 0.240 181 M C 0.186 176.418 176.300 -0.115 0.000 1.123 181 M CA 0.253 55.459 55.300 -0.157 0.000 1.060 181 M CB -0.224 32.241 32.600 -0.224 0.000 1.535 181 M HN 0.196 nan 8.290 nan 0.000 0.507 182 M N -0.692 118.847 119.600 -0.102 0.000 2.318 182 M HA 0.518 4.998 4.480 0.000 0.000 0.347 182 M C 0.977 177.317 176.300 0.065 0.000 1.175 182 M CA -0.110 55.147 55.300 -0.073 0.000 1.075 182 M CB 1.082 33.648 32.600 -0.056 0.000 1.614 182 M HN 0.173 nan 8.290 nan 0.000 0.456 183 G N 0.410 109.241 108.800 0.050 0.000 3.190 183 G HA2 0.165 4.125 3.960 0.000 0.000 0.191 183 G HA3 0.165 4.125 3.960 0.000 0.000 0.191 183 G C -0.600 174.348 174.900 0.080 0.000 1.523 183 G CA -0.242 44.895 45.100 0.063 0.000 0.842 183 G HN 0.596 nan 8.290 nan 0.000 0.782 184 S N 0.488 116.156 115.700 -0.052 0.000 2.626 184 S HA 0.380 4.850 4.470 0.000 0.000 0.303 184 S C 1.357 176.030 174.600 0.121 0.000 1.256 184 S CA 1.786 59.941 58.200 -0.074 0.000 1.069 184 S CB -0.129 62.846 63.200 -0.374 0.000 0.807 184 S HN 2.137 nan 8.310 nan 0.000 0.500 185 G N 4.261 113.135 108.800 0.124 0.000 2.278 185 G HA2 -0.201 3.759 3.960 0.000 0.000 0.210 185 G HA3 -0.201 3.759 3.960 0.000 0.000 0.210 185 G C 0.242 175.182 174.900 0.067 0.000 1.000 185 G CA -0.196 44.992 45.100 0.148 0.000 0.635 185 G HN 0.753 nan 8.290 nan 0.000 0.495 186 I N 1.965 122.607 120.570 0.120 0.000 2.826 186 I HA 0.268 4.438 4.170 0.000 0.000 0.295 186 I C 1.779 177.877 176.117 -0.031 0.000 1.213 186 I CA 2.221 63.526 61.300 0.009 0.000 1.436 186 I CB 0.348 38.408 38.000 0.099 0.000 1.348 186 I HN 1.216 nan 8.210 nan 0.000 0.570 187 G N 4.075 112.822 108.800 -0.087 0.000 2.175 187 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 187 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 187 G C 0.411 175.285 174.900 -0.044 0.000 0.982 187 G CA -0.106 44.963 45.100 -0.053 0.000 0.641 187 G HN 1.038 nan 8.290 nan 0.000 0.527 188 A N 0.604 123.391 122.820 -0.055 0.000 2.483 188 A HA 0.648 4.968 4.320 0.000 0.000 0.238 188 A C 1.758 179.319 177.584 -0.037 0.000 1.070 188 A CA 1.260 53.276 52.037 -0.035 0.000 0.770 188 A CB 0.250 19.233 19.000 -0.029 0.000 1.008 188 A HN 1.105 nan 8.150 nan 0.000 0.497 189 S N 0.504 116.194 115.700 -0.017 0.000 2.370 189 S HA -0.050 4.420 4.470 0.000 0.000 0.226 189 S C 1.024 175.625 174.600 0.002 0.000 1.033 189 S CA 1.694 59.891 58.200 -0.005 0.000 1.011 189 S CB -0.162 63.039 63.200 0.002 0.000 0.852 189 S HN 0.890 nan 8.310 nan 0.000 0.457 190 S N 0.078 115.774 115.700 -0.007 0.000 2.672 190 S HA 0.358 4.829 4.470 0.000 0.000 0.291 190 S C 0.777 175.359 174.600 -0.030 0.000 1.145 190 S CA -0.454 57.743 58.200 -0.005 0.000 1.013 190 S CB 1.465 64.671 63.200 0.011 0.000 1.017 190 S HN 0.303 nan 8.310 nan 0.000 0.487 191 S N 3.573 119.238 115.700 -0.058 0.000 2.537 191 S HA -0.044 4.426 4.470 0.000 0.000 0.240 191 S C 1.605 176.186 174.600 -0.031 0.000 0.981 191 S CA 0.746 58.906 58.200 -0.066 0.000 0.948 191 S CB -0.303 62.838 63.200 -0.098 0.000 0.759 191 S HN 0.871 nan 8.310 nan 0.000 0.531 192 A N 0.803 123.608 122.820 -0.025 0.000 2.169 192 A HA 0.333 4.653 4.320 0.000 0.000 0.212 192 A C 1.959 179.549 177.584 0.010 0.000 1.153 192 A CA 0.731 52.761 52.037 -0.012 0.000 0.756 192 A CB -0.184 18.806 19.000 -0.016 0.000 0.813 192 A HN 0.504 nan 8.150 nan 0.000 0.471 193 S N -1.631 114.079 115.700 0.016 0.000 2.666 193 S HA 0.258 4.728 4.470 0.000 0.000 0.239 193 S C 0.229 174.856 174.600 0.046 0.000 1.031 193 S CA 0.383 58.600 58.200 0.029 0.000 1.015 193 S CB 0.473 63.685 63.200 0.020 0.000 0.981 193 S HN 0.519 nan 8.310 nan 0.000 0.547 194 T N 2.288 116.875 114.554 0.056 0.000 2.802 194 T HA 0.370 4.721 4.350 0.000 0.000 0.311 194 T C -2.262 172.518 174.700 0.133 0.000 1.405 194 T CA -0.757 61.401 62.100 0.096 0.000 1.016 194 T CB 1.451 70.368 68.868 0.082 0.000 1.352 194 T HN 0.169 nan 8.240 nan 0.000 0.498 195 D N 0.994 121.517 120.400 0.206 0.000 2.432 195 D HA 0.499 5.139 4.640 0.000 0.000 0.258 195 D C -0.633 175.868 176.300 0.336 0.000 1.146 195 D CA -0.208 53.940 54.000 0.247 0.000 1.015 195 D CB 0.790 41.726 40.800 0.227 0.000 1.107 195 D HN 0.599 nan 8.370 nan 0.000 0.529 196 Y N -2.591 117.757 120.300 0.079 0.000 2.615 196 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 196 Y C -1.681 174.240 175.900 0.035 0.000 1.089 196 Y CA -1.654 56.492 58.100 0.077 0.000 1.049 196 Y CB 0.674 39.175 38.460 0.069 0.000 1.296 196 Y HN 0.060 nan 8.280 nan 0.000 0.470 197 D N 1.893 122.294 120.400 0.001 0.000 2.177 197 D HA 0.416 5.056 4.640 0.000 0.000 0.247 197 D C -0.397 175.784 176.300 -0.198 0.000 1.063 197 D CA -0.093 53.847 54.000 -0.099 0.000 0.867 197 D CB 1.783 42.585 40.800 0.004 0.000 1.168 197 D HN 0.616 nan 8.370 nan 0.000 0.445 198 I N 2.267 122.716 120.570 -0.201 0.000 2.379 198 I HA 0.093 4.263 4.170 0.000 0.000 0.290 198 I C 1.113 177.189 176.117 -0.068 0.000 1.063 198 I CA -0.253 60.953 61.300 -0.156 0.000 1.351 198 I CB 0.449 38.370 38.000 -0.131 0.000 1.410 198 I HN 0.272 nan 8.210 nan 0.000 0.505 199 M N 5.364 124.940 119.600 -0.039 0.000 3.242 199 M HA 0.547 5.027 4.480 0.000 0.000 0.250 199 M C 0.007 176.334 176.300 0.046 0.000 1.239 199 M CA -0.269 55.040 55.300 0.016 0.000 1.205 199 M CB 0.099 32.713 32.600 0.023 0.000 1.189 199 M HN 0.467 nan 8.290 nan 0.000 0.531 200 A N 0.577 123.436 122.820 0.064 0.000 2.320 200 A HA 0.573 4.893 4.320 0.000 0.000 0.287 200 A C 0.915 178.603 177.584 0.173 0.000 1.181 200 A CA -0.712 51.380 52.037 0.091 0.000 0.831 200 A CB 0.484 19.533 19.000 0.081 0.000 1.102 200 A HN 0.657 nan 8.150 nan 0.000 0.513 201 S N 2.393 118.166 115.700 0.123 0.000 2.428 201 S HA -0.010 4.460 4.470 0.000 0.000 0.230 201 S C 0.672 175.367 174.600 0.159 0.000 1.014 201 S CA 0.607 58.903 58.200 0.159 0.000 0.957 201 S CB -0.175 63.077 63.200 0.088 0.000 0.784 201 S HN 0.803 nan 8.310 nan 0.000 0.499 202 N N 0.531 119.197 118.700 -0.056 0.000 2.242 202 N HA 0.281 5.021 4.740 0.000 0.000 0.292 202 N C -2.669 172.518 175.510 -0.538 0.000 1.125 202 N CA -1.646 51.180 53.050 -0.373 0.000 0.783 202 N CB 1.915 40.279 38.487 -0.206 0.000 1.558 202 N HN -0.143 nan 8.380 nan 0.000 0.472 203 P HA -0.110 nan 4.420 nan 0.000 0.216 203 P C 0.690 177.844 177.300 -0.244 0.000 1.150 203 P CA 1.456 64.235 63.100 -0.535 0.000 0.837 203 P CB 0.529 31.941 31.700 -0.480 0.000 0.786 204 E N 0.068 120.139 120.200 -0.215 0.000 2.171 204 E HA -0.185 4.165 4.350 0.000 0.000 0.197 204 E C 1.671 178.217 176.600 -0.090 0.000 0.997 204 E CA 1.255 57.579 56.400 -0.126 0.000 0.810 204 E CB -0.877 28.756 29.700 -0.111 0.000 0.738 204 E HN 0.304 nan 8.360 nan 0.000 0.467 205 D N -0.098 120.246 120.400 -0.093 0.000 2.265 205 D HA -0.135 4.505 4.640 0.000 0.000 0.208 205 D C 1.228 177.505 176.300 -0.039 0.000 0.977 205 D CA 0.857 54.829 54.000 -0.047 0.000 0.871 205 D CB 0.034 40.817 40.800 -0.029 0.000 0.925 205 D HN 0.271 nan 8.370 nan 0.000 0.485 206 L N -0.721 120.466 121.223 -0.060 0.000 2.628 206 L HA 0.258 4.598 4.340 0.000 0.000 0.229 206 L C 1.314 178.155 176.870 -0.048 0.000 1.137 206 L CA 0.030 54.838 54.840 -0.053 0.000 0.909 206 L CB 0.070 42.098 42.059 -0.051 0.000 1.137 206 L HN -0.016 nan 8.230 nan 0.000 0.470 207 G N 1.265 110.036 108.800 -0.048 0.000 2.198 207 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 207 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 207 G C 0.098 174.971 174.900 -0.044 0.000 1.025 207 G CA 0.400 45.475 45.100 -0.041 0.000 0.769 207 G HN 0.330 nan 8.290 nan 0.000 0.507 208 V N -4.840 115.039 119.914 -0.058 0.000 3.130 208 V HA 0.949 5.069 4.120 0.000 0.000 0.310 208 V C 0.880 176.930 176.094 -0.074 0.000 1.158 208 V CA -0.156 62.112 62.300 -0.054 0.000 1.029 208 V CB 1.311 33.109 31.823 -0.041 0.000 1.057 208 V HN 1.254 nan 8.190 nan 0.000 0.436 209 A N 0.577 123.360 122.820 -0.061 0.000 2.081 209 A HA 0.374 4.694 4.320 0.000 0.000 0.214 209 A C 0.615 178.152 177.584 -0.078 0.000 1.158 209 A CA 1.509 53.504 52.037 -0.070 0.000 0.724 209 A CB -0.432 18.538 19.000 -0.049 0.000 0.826 209 A HN 1.050 nan 8.150 nan 0.000 0.463 210 D N -2.562 117.806 120.400 -0.052 0.000 2.609 210 D HA 0.535 5.175 4.640 0.000 0.000 0.239 210 D C -1.837 174.484 176.300 0.035 0.000 1.229 210 D CA -0.317 53.675 54.000 -0.014 0.000 0.808 210 D CB 1.550 42.353 40.800 0.006 0.000 1.448 210 D HN 0.025 nan 8.370 nan 0.000 0.433 211 L N 1.358 122.662 121.223 0.136 0.000 2.438 211 L HA 0.552 4.892 4.340 0.000 0.000 0.270 211 L C -1.203 175.749 176.870 0.137 0.000 0.972 211 L CA -0.339 54.586 54.840 0.140 0.000 0.831 211 L CB 1.633 43.819 42.059 0.210 0.000 1.273 211 L HN 0.320 nan 8.230 nan 0.000 0.405 212 K N 4.879 125.321 120.400 0.069 0.000 2.156 212 K HA 0.573 4.893 4.320 0.000 0.000 0.254 212 K C -0.966 175.651 176.600 0.028 0.000 0.950 212 K CA -0.820 55.502 56.287 0.059 0.000 0.849 212 K CB 1.668 34.191 32.500 0.038 0.000 1.100 212 K HN 0.537 nan 8.250 nan 0.000 0.434 213 L N 1.760 123.004 121.223 0.036 0.000 2.540 213 L HA -0.016 4.324 4.340 0.000 0.000 0.276 213 L C 1.328 178.198 176.870 -0.001 0.000 1.212 213 L CA 0.901 55.747 54.840 0.009 0.000 0.893 213 L CB -0.087 41.989 42.059 0.028 0.000 1.138 213 L HN 1.123 nan 8.230 nan 0.000 0.491 214 G N 1.597 110.389 108.800 -0.014 0.000 2.195 214 G HA2 -0.227 3.733 3.960 0.000 0.000 0.246 214 G HA3 -0.227 3.733 3.960 0.000 0.000 0.246 214 G C 0.113 175.003 174.900 -0.016 0.000 0.984 214 G CA -0.256 44.833 45.100 -0.018 0.000 0.633 214 G HN 0.609 nan 8.290 nan 0.000 0.525 215 D N 0.366 120.757 120.400 -0.014 0.000 2.399 215 D HA 0.441 5.081 4.640 0.000 0.000 0.241 215 D C 0.977 177.272 176.300 -0.007 0.000 1.133 215 D CA 0.216 54.209 54.000 -0.010 0.000 0.890 215 D CB 0.718 41.514 40.800 -0.006 0.000 1.201 215 D HN 0.354 nan 8.370 nan 0.000 0.432 216 I N 1.843 122.413 120.570 0.000 0.000 2.331 216 I HA 0.237 4.407 4.170 0.000 0.000 0.292 216 I C 0.219 176.330 176.117 -0.009 0.000 0.998 216 I CA -0.713 60.588 61.300 0.001 0.000 1.267 216 I CB 1.171 39.179 38.000 0.014 0.000 1.386 216 I HN 0.056 nan 8.210 nan 0.000 0.476 217 V N 2.915 122.819 119.914 -0.017 0.000 3.001 217 V HA 0.954 5.074 4.120 0.000 0.000 0.314 217 V C -0.307 175.771 176.094 -0.027 0.000 1.099 217 V CA -0.788 61.495 62.300 -0.028 0.000 0.989 217 V CB 1.759 33.554 31.823 -0.046 0.000 1.040 217 V HN 0.748 nan 8.190 nan 0.000 0.434 218 A N 3.062 125.861 122.820 -0.034 0.000 2.324 218 A HA 0.903 5.223 4.320 0.000 0.000 0.330 218 A C -0.577 176.975 177.584 -0.053 0.000 1.165 218 A CA -0.718 51.299 52.037 -0.033 0.000 0.813 218 A CB 0.689 19.669 19.000 -0.033 0.000 1.197 218 A HN 0.913 nan 8.150 nan 0.000 0.484 219 I N 2.099 122.644 120.570 -0.042 0.000 2.355 219 I HA 0.206 4.376 4.170 0.000 0.000 0.288 219 I C 0.017 176.097 176.117 -0.062 0.000 0.999 219 I CA -0.153 61.099 61.300 -0.079 0.000 1.163 219 I CB 1.696 39.661 38.000 -0.057 0.000 1.316 219 I HN 0.691 nan 8.210 nan 0.000 0.454 220 Q N 5.352 125.095 119.800 -0.094 0.000 2.286 220 Q HA 0.149 4.490 4.340 0.000 0.000 0.257 220 Q C -0.424 175.548 176.000 -0.045 0.000 0.941 220 Q CA -0.194 55.574 55.803 -0.059 0.000 0.912 220 Q CB 0.753 29.460 28.738 -0.051 0.000 1.192 220 Q HN 0.546 nan 8.270 nan 0.000 0.410 221 D N 0.839 121.225 120.400 -0.024 0.000 3.041 221 D HA -0.181 4.459 4.640 0.000 0.000 0.220 221 D C -0.800 175.546 176.300 0.078 0.000 1.157 221 D CA 1.122 55.081 54.000 -0.069 0.000 0.876 221 D CB -1.319 39.446 40.800 -0.059 0.000 1.107 221 D HN 0.629 nan 8.370 nan 0.000 0.422 222 H N 0.185 119.236 119.070 -0.031 0.000 2.547 222 H HA 0.366 4.922 4.556 0.000 0.000 0.342 222 H C -0.485 174.838 175.328 -0.009 0.000 1.048 222 H CA -0.868 55.191 56.048 0.018 0.000 1.204 222 H CB 1.636 31.477 29.762 0.133 0.000 1.493 222 H HN -0.073 nan 8.280 nan 0.000 0.511 223 D N 1.913 122.328 120.400 0.027 0.000 2.225 223 D HA 0.081 4.721 4.640 0.000 0.000 0.248 223 D C -0.000 176.269 176.300 -0.051 0.000 1.096 223 D CA -0.336 53.654 54.000 -0.017 0.000 0.863 223 D CB 0.811 41.591 40.800 -0.035 0.000 1.156 223 D HN 0.463 nan 8.370 nan 0.000 0.450 224 N N 2.471 121.136 118.700 -0.059 0.000 2.497 224 N HA 0.053 4.793 4.740 0.000 0.000 0.284 224 N C 0.318 175.728 175.510 -0.166 0.000 1.459 224 N CA -0.066 52.920 53.050 -0.105 0.000 0.899 224 N CB 1.017 39.465 38.487 -0.065 0.000 1.316 224 N HN 0.249 nan 8.380 nan 0.000 0.500 225 S N -0.117 115.456 115.700 -0.212 0.000 2.382 225 S HA -0.035 4.435 4.470 0.000 0.000 0.228 225 S C 0.719 174.803 174.600 -0.860 0.000 1.027 225 S CA 1.393 59.303 58.200 -0.483 0.000 0.991 225 S CB 0.158 63.100 63.200 -0.430 0.000 0.823 225 S HN 0.439 nan 8.310 nan 0.000 0.469 226 Y N -0.040 120.229 120.300 -0.053 0.000 3.147 226 Y HA 0.475 5.025 4.550 0.000 0.000 0.153 226 Y C 1.594 177.455 175.900 -0.066 0.000 0.875 226 Y CA -0.484 57.586 58.100 -0.051 0.000 1.849 226 Y CB -0.815 37.619 38.460 -0.042 0.000 1.322 226 Y HN 0.175 nan 8.280 nan 0.000 0.348 227 G N 0.914 109.769 108.800 0.091 0.000 2.572 227 G HA2 0.411 4.371 3.960 0.000 0.000 0.261 227 G HA3 0.411 4.371 3.960 0.000 0.000 0.261 227 G C -0.892 173.944 174.900 -0.106 0.000 1.197 227 G CA -0.314 44.778 45.100 -0.013 0.000 0.870 227 G HN 0.041 nan 8.290 nan 0.000 0.548 228 V N 0.861 120.669 119.914 -0.177 0.000 2.530 228 V HA 0.516 4.636 4.120 0.000 0.000 0.282 228 V C 1.285 177.141 176.094 -0.397 0.000 1.048 228 V CA 1.119 63.201 62.300 -0.363 0.000 0.997 228 V CB 0.587 32.130 31.823 -0.466 0.000 0.987 228 V HN 1.757 nan 8.190 nan 0.000 0.477 229 G N 3.733 112.239 108.800 -0.489 0.000 2.204 229 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 229 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 229 G C 0.014 174.572 174.900 -0.569 0.000 1.062 229 G CA 0.212 44.978 45.100 -0.557 0.000 0.798 229 G HN 0.892 nan 8.290 nan 0.000 0.496 230 K N 0.454 120.645 120.400 -0.348 0.000 2.378 230 K HA 0.383 4.703 4.320 0.000 0.000 0.288 230 K C 0.317 176.816 176.600 -0.169 0.000 1.057 230 K CA -0.868 55.307 56.287 -0.187 0.000 0.971 230 K CB -0.180 32.268 32.500 -0.087 0.000 0.975 230 K HN 0.378 nan 8.250 nan 0.000 0.475 231 Y N 4.679 124.900 120.300 -0.132 0.000 2.569 231 Y HA 0.159 4.709 4.550 0.000 0.000 0.332 231 Y C -0.349 175.585 175.900 0.058 0.000 1.120 231 Y CA 0.345 58.488 58.100 0.072 0.000 1.416 231 Y CB 0.410 38.941 38.460 0.118 0.000 1.210 231 Y HN 0.681 nan 8.280 nan 0.000 0.528 232 R N 5.486 125.619 120.500 -0.610 0.000 2.510 232 R HA 0.258 4.599 4.340 0.000 0.000 0.287 232 R C -1.463 174.481 176.300 -0.593 0.000 1.084 232 R CA -1.068 54.726 56.100 -0.510 0.000 0.934 232 R CB 0.925 31.109 30.300 -0.192 0.000 1.201 232 R HN 0.630 nan 8.270 nan 0.000 0.431 233 K N 2.328 122.406 120.400 -0.536 0.000 2.412 233 K HA 0.240 4.561 4.320 0.000 0.000 0.284 233 K C 0.779 177.293 176.600 -0.145 0.000 1.046 233 K CA 1.718 57.837 56.287 -0.280 0.000 0.999 233 K CB 0.623 33.081 32.500 -0.069 0.000 0.941 233 K HN 0.749 nan 8.250 nan 0.000 0.474 234 G N 2.025 110.761 108.800 -0.106 0.000 2.194 234 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 234 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 234 G C 0.174 175.035 174.900 -0.065 0.000 0.987 234 G CA -0.043 45.018 45.100 -0.066 0.000 0.635 234 G HN 0.936 nan 8.290 nan 0.000 0.520 235 A N -0.352 122.416 122.820 -0.086 0.000 2.322 235 A HA 0.886 5.206 4.320 0.000 0.000 0.269 235 A C 0.438 178.003 177.584 -0.033 0.000 1.094 235 A CA 0.351 52.355 52.037 -0.055 0.000 0.807 235 A CB 1.401 20.368 19.000 -0.056 0.000 1.047 235 A HN 1.978 nan 8.150 nan 0.000 0.487 236 V N -0.061 119.842 119.914 -0.019 0.000 2.841 236 V HA 0.845 4.965 4.120 0.000 0.000 0.310 236 V C -0.476 175.622 176.094 0.007 0.000 1.090 236 V CA -0.240 62.055 62.300 -0.009 0.000 0.930 236 V CB 1.907 33.714 31.823 -0.027 0.000 1.014 236 V HN 0.905 nan 8.190 nan 0.000 0.425 237 S N 5.814 121.531 115.700 0.029 0.000 2.536 237 S HA 0.814 5.284 4.470 0.000 0.000 0.298 237 S C -0.893 173.723 174.600 0.027 0.000 1.083 237 S CA -0.620 57.606 58.200 0.043 0.000 0.995 237 S CB 1.568 64.831 63.200 0.105 0.000 1.058 237 S HN 0.752 nan 8.310 nan 0.000 0.488 238 I N 2.115 122.700 120.570 0.026 0.000 2.441 238 I HA 0.722 4.892 4.170 0.000 0.000 0.295 238 I C 0.669 176.807 176.117 0.034 0.000 0.994 238 I CA -0.220 61.092 61.300 0.020 0.000 1.144 238 I CB 1.116 39.128 38.000 0.019 0.000 1.314 238 I HN 0.805 nan 8.210 nan 0.000 0.445 239 G N 4.417 113.230 108.800 0.022 0.000 2.727 239 G HA2 0.663 4.623 3.960 0.000 0.000 0.289 239 G HA3 0.663 4.623 3.960 0.000 0.000 0.289 239 G C -1.833 173.073 174.900 0.009 0.000 1.418 239 G CA -0.416 44.700 45.100 0.027 0.000 0.818 239 G HN 0.271 nan 8.290 nan 0.000 0.486 240 V N 0.363 120.283 119.914 0.010 0.000 2.487 240 V HA 0.411 4.531 4.120 0.000 0.000 0.298 240 V C 0.139 176.217 176.094 -0.026 0.000 1.028 240 V CA -0.740 61.560 62.300 0.000 0.000 0.860 240 V CB 1.592 33.425 31.823 0.016 0.000 0.991 240 V HN 0.583 nan 8.190 nan 0.000 0.427 241 V N 5.962 125.849 119.914 -0.045 0.000 2.479 241 V HA 0.095 4.215 4.120 0.000 0.000 0.281 241 V C 1.011 177.058 176.094 -0.078 0.000 1.031 241 V CA 0.730 62.978 62.300 -0.087 0.000 1.038 241 V CB 1.241 33.015 31.823 -0.081 0.000 0.981 241 V HN 0.867 nan 8.190 nan 0.000 0.478 242 V N 1.670 121.511 119.914 -0.122 0.000 3.612 242 V HA 0.402 4.522 4.120 0.000 0.000 0.268 242 V C 0.329 176.414 176.094 -0.014 0.000 1.365 242 V CA 0.768 63.039 62.300 -0.048 0.000 1.044 242 V CB -0.379 31.451 31.823 0.012 0.000 0.820 242 V HN 1.020 nan 8.190 nan 0.000 0.444 243 H N -0.550 118.461 119.070 -0.098 0.000 2.966 243 H HA 0.813 5.369 4.556 0.000 0.000 0.330 243 H C -0.096 175.145 175.328 -0.145 0.000 1.292 243 H CA -0.235 55.738 56.048 -0.124 0.000 1.127 243 H CB 0.981 30.625 29.762 -0.196 0.000 1.863 243 H HN 0.223 nan 8.280 nan 0.000 0.543 244 S N 0.811 116.591 115.700 0.133 0.000 2.617 244 S HA 0.596 5.066 4.470 0.000 0.000 0.259 244 S C 0.680 175.246 174.600 -0.056 0.000 1.301 244 S CA -0.431 57.774 58.200 0.007 0.000 0.984 244 S CB 0.274 63.498 63.200 0.041 0.000 0.954 244 S HN 1.094 nan 8.310 nan 0.000 0.572 245 A N 0.148 122.824 122.820 -0.240 0.000 2.475 245 A HA 0.476 4.796 4.320 0.000 0.000 0.239 245 A C 0.319 177.832 177.584 -0.119 0.000 1.087 245 A CA -0.296 51.577 52.037 -0.274 0.000 0.779 245 A CB -0.882 17.857 19.000 -0.434 0.000 1.036 245 A HN 1.018 nan 8.150 nan 0.000 0.506 246 C N -0.993 118.252 119.300 -0.092 0.000 2.994 246 C HA 0.562 5.022 4.460 0.000 0.000 0.304 246 C C 1.518 176.519 174.990 0.019 0.000 1.273 246 C CA 0.063 59.026 59.018 -0.092 0.000 1.537 246 C CB 1.341 28.936 27.740 -0.242 0.000 2.001 246 C HN 1.073 nan 8.230 nan 0.000 0.471 247 V N -0.834 119.104 119.914 0.041 0.000 3.431 247 V HA 0.195 4.315 4.120 0.000 0.000 0.253 247 V C 0.726 176.864 176.094 0.075 0.000 1.184 247 V CA 0.690 63.029 62.300 0.065 0.000 1.104 247 V CB -0.255 31.608 31.823 0.067 0.000 0.799 247 V HN 0.701 nan 8.190 nan 0.000 0.462 248 S N 1.633 117.380 115.700 0.079 0.000 2.601 248 S HA 0.743 5.213 4.470 0.000 0.000 0.271 248 S C 0.555 175.264 174.600 0.181 0.000 1.305 248 S CA 0.117 58.382 58.200 0.108 0.000 1.022 248 S CB 1.241 64.480 63.200 0.064 0.000 0.940 248 S HN 0.972 nan 8.310 nan 0.000 0.525 249 A N 1.098 124.015 122.820 0.162 0.000 2.566 249 A HA 0.455 4.775 4.320 0.000 0.000 0.245 249 A C 1.500 179.210 177.584 0.210 0.000 1.056 249 A CA 0.405 52.532 52.037 0.150 0.000 0.757 249 A CB -1.227 17.839 19.000 0.110 0.000 0.979 249 A HN 1.817 nan 8.150 nan 0.000 0.508 250 G N 1.673 110.552 108.800 0.132 0.000 2.176 250 G HA2 -0.189 3.771 3.960 0.000 0.000 0.253 250 G HA3 -0.189 3.771 3.960 0.000 0.000 0.253 250 G C 0.222 175.080 174.900 -0.070 0.000 0.979 250 G CA 0.529 45.654 45.100 0.040 0.000 0.641 250 G HN 1.057 nan 8.290 nan 0.000 0.530 251 H N -0.084 119.034 119.070 0.080 0.000 2.676 251 H HA 0.699 5.255 4.556 0.000 0.000 0.352 251 H C 0.646 175.973 175.328 -0.002 0.000 1.193 251 H CA 0.274 56.362 56.048 0.067 0.000 1.243 251 H CB 1.900 31.717 29.762 0.091 0.000 1.751 251 H HN 0.931 nan 8.280 nan 0.000 0.567 252 G N 0.259 109.100 108.800 0.070 0.000 2.323 252 G HA2 0.089 4.049 3.960 0.000 0.000 0.291 252 G HA3 0.089 4.049 3.960 0.000 0.000 0.291 252 G C -3.169 171.652 174.900 -0.130 0.000 1.278 252 G CA -1.014 44.065 45.100 -0.036 0.000 0.860 252 G HN 0.247 nan 8.290 nan 0.000 0.504 253 P HA 0.340 nan 4.420 nan 0.000 0.263 253 P C 0.604 177.575 177.300 -0.549 0.000 1.195 253 P CA 0.610 63.450 63.100 -0.434 0.000 0.762 253 P CB 0.778 32.277 31.700 -0.335 0.000 0.799 254 G N 2.239 110.367 108.800 -1.121 0.000 2.476 254 G HA2 0.465 4.425 3.960 0.000 0.000 0.269 254 G HA3 0.465 4.425 3.960 0.000 0.000 0.269 254 G C -0.981 173.715 174.900 -0.340 0.000 1.195 254 G CA -0.296 44.407 45.100 -0.660 0.000 0.843 254 G HN 0.361 nan 8.290 nan 0.000 0.545 255 V N 1.444 121.266 119.914 -0.154 0.000 2.577 255 V HA 0.309 4.430 4.120 0.000 0.000 0.303 255 V C -0.180 175.951 176.094 0.061 0.000 1.042 255 V CA -0.697 61.557 62.300 -0.077 0.000 0.872 255 V CB 1.797 33.536 31.823 -0.140 0.000 0.998 255 V HN 0.545 nan 8.190 nan 0.000 0.423 256 V N 5.603 125.553 119.914 0.060 0.000 2.407 256 V HA 0.346 4.466 4.120 0.000 0.000 0.278 256 V C 0.154 176.300 176.094 0.087 0.000 1.037 256 V CA -0.498 61.859 62.300 0.095 0.000 0.900 256 V CB 1.875 33.743 31.823 0.075 0.000 0.983 256 V HN 0.630 nan 8.190 nan 0.000 0.459 257 V N 6.872 126.849 119.914 0.105 0.000 2.530 257 V HA 0.189 4.309 4.120 0.000 0.000 0.282 257 V C 1.031 177.147 176.094 0.037 0.000 1.048 257 V CA 0.306 62.657 62.300 0.084 0.000 0.997 257 V CB 1.113 32.988 31.823 0.088 0.000 0.987 257 V HN 0.888 nan 8.190 nan 0.000 0.477 258 I N 1.742 122.332 120.570 0.034 0.000 4.187 258 I HA 0.476 4.646 4.170 0.000 0.000 0.326 258 I C 0.425 176.547 176.117 0.010 0.000 1.302 258 I CA 0.460 61.773 61.300 0.022 0.000 1.196 258 I CB 0.492 38.525 38.000 0.056 0.000 1.095 258 I HN 0.569 nan 8.210 nan 0.000 0.411 259 M N 1.006 120.615 119.600 0.016 0.000 2.413 259 M HA 0.495 4.975 4.480 0.000 0.000 0.287 259 M C -1.594 174.700 176.300 -0.009 0.000 1.186 259 M CA -0.176 55.126 55.300 0.004 0.000 0.927 259 M CB 2.510 35.141 32.600 0.053 0.000 1.715 259 M HN 0.032 nan 8.290 nan 0.000 0.478 260 T N 2.373 116.906 114.554 -0.034 0.000 2.923 260 T HA 0.929 5.279 4.350 0.000 0.000 0.311 260 T C -0.758 173.916 174.700 -0.044 0.000 1.183 260 T CA 0.452 62.532 62.100 -0.034 0.000 1.020 260 T CB 1.922 70.762 68.868 -0.047 0.000 1.165 260 T HN 1.151 nan 8.240 nan 0.000 0.482 261 G N 2.402 111.181 108.800 -0.034 0.000 2.399 261 G HA2 0.391 4.351 3.960 0.000 0.000 0.256 261 G HA3 0.391 4.351 3.960 0.000 0.000 0.256 261 G C -1.867 173.014 174.900 -0.030 0.000 1.236 261 G CA -0.442 44.639 45.100 -0.032 0.000 0.914 261 G HN 0.828 nan 8.290 nan 0.000 0.482 262 D N -0.532 119.850 120.400 -0.030 0.000 2.181 262 D HA 0.433 5.073 4.640 0.000 0.000 0.248 262 D C 1.615 177.891 176.300 -0.040 0.000 1.020 262 D CA 0.039 54.020 54.000 -0.032 0.000 0.891 262 D CB 1.581 42.368 40.800 -0.023 0.000 1.187 262 D HN 0.552 nan 8.370 nan 0.000 0.443 263 E N 0.984 121.160 120.200 -0.041 0.000 2.265 263 E HA -0.210 4.141 4.350 0.000 0.000 0.196 263 E C 1.207 177.777 176.600 -0.050 0.000 0.996 263 E CA 1.070 57.442 56.400 -0.047 0.000 0.832 263 E CB -0.179 29.497 29.700 -0.039 0.000 0.756 263 E HN 0.345 nan 8.360 nan 0.000 0.491 264 S N 0.336 116.012 115.700 -0.040 0.000 2.481 264 S HA -0.011 4.459 4.470 0.000 0.000 0.231 264 S C 1.655 176.226 174.600 -0.048 0.000 0.996 264 S CA 0.370 58.548 58.200 -0.037 0.000 0.942 264 S CB 0.116 63.304 63.200 -0.020 0.000 0.768 264 S HN 0.171 nan 8.310 nan 0.000 0.520 265 K N 0.227 120.592 120.400 -0.058 0.000 2.387 265 K HA 0.411 4.731 4.320 0.000 0.000 0.197 265 K C 0.179 176.701 176.600 -0.131 0.000 1.127 265 K CA 0.179 56.418 56.287 -0.079 0.000 0.950 265 K CB 0.402 32.870 32.500 -0.054 0.000 1.017 265 K HN 0.406 nan 8.250 nan 0.000 0.519 266 I N 2.926 123.428 120.570 -0.114 0.000 2.321 266 I HA 0.219 4.389 4.170 0.000 0.000 0.291 266 I C -0.380 175.655 176.117 -0.137 0.000 0.998 266 I CA -0.468 60.756 61.300 -0.126 0.000 1.227 266 I CB 1.146 39.097 38.000 -0.081 0.000 1.368 266 I HN -0.181 nan 8.210 nan 0.000 0.466 267 L N 8.727 129.830 121.223 -0.199 0.000 2.337 267 L HA 0.427 4.767 4.340 0.000 0.000 0.269 267 L C -2.448 174.350 176.870 -0.120 0.000 1.018 267 L CA -1.787 52.930 54.840 -0.204 0.000 0.876 267 L CB 1.062 42.872 42.059 -0.415 0.000 1.236 267 L HN 0.249 nan 8.230 nan 0.000 0.436 268 P HA 0.203 nan 4.420 nan 0.000 0.276 268 P C -0.841 176.454 177.300 -0.008 0.000 1.230 268 P CA -0.176 62.904 63.100 -0.032 0.000 0.776 268 P CB 0.921 32.602 31.700 -0.031 0.000 0.888 269 E N 1.046 121.253 120.200 0.012 0.000 2.182 269 E HA 0.148 4.498 4.350 0.000 0.000 0.258 269 E C -0.674 175.932 176.600 0.011 0.000 0.879 269 E CA -0.564 55.851 56.400 0.026 0.000 0.754 269 E CB 1.002 30.741 29.700 0.064 0.000 1.162 269 E HN 0.380 nan 8.360 nan 0.000 0.419 270 E N 3.602 123.804 120.200 0.003 0.000 2.217 270 E HA 0.184 4.535 4.350 0.000 0.000 0.279 270 E C -0.452 176.147 176.600 -0.002 0.000 1.068 270 E CA -0.456 55.942 56.400 -0.003 0.000 0.882 270 E CB 0.519 30.215 29.700 -0.008 0.000 1.039 270 E HN 0.308 nan 8.360 nan 0.000 0.418 271 V N 1.322 121.235 119.914 -0.003 0.000 3.181 271 V HA 0.399 4.519 4.120 0.000 0.000 0.314 271 V C 0.581 176.671 176.094 -0.007 0.000 1.173 271 V CA -0.567 61.732 62.300 -0.003 0.000 1.052 271 V CB 1.733 33.556 31.823 0.000 0.000 1.123 271 V HN 0.668 nan 8.190 nan 0.000 0.454 272 E N 0.285 120.480 120.200 -0.008 0.000 2.072 272 E HA 0.076 4.426 4.350 0.000 0.000 0.190 272 E C 0.961 177.553 176.600 -0.013 0.000 0.982 272 E CA 1.284 57.678 56.400 -0.011 0.000 0.803 272 E CB 0.037 29.730 29.700 -0.012 0.000 0.755 272 E HN 0.664 nan 8.360 nan 0.000 0.453 273 R N -0.297 120.196 120.500 -0.012 0.000 2.604 273 R HA 0.660 5.000 4.340 0.000 0.000 0.281 273 R C -1.911 174.383 176.300 -0.009 0.000 1.020 273 R CA -0.414 55.675 56.100 -0.018 0.000 0.899 273 R CB 1.821 32.103 30.300 -0.030 0.000 1.205 273 R HN 0.018 nan 8.270 nan 0.000 0.450 274 A N 4.292 127.105 122.820 -0.011 0.000 2.626 274 A HA 0.350 4.670 4.320 0.000 0.000 0.293 274 A C -1.777 175.807 177.584 -0.000 0.000 1.111 274 A CA -0.720 51.325 52.037 0.014 0.000 0.874 274 A CB 0.853 19.866 19.000 0.023 0.000 1.451 274 A HN 0.667 nan 8.150 nan 0.000 0.396 275 N N 2.524 121.201 118.700 -0.039 0.000 2.425 275 N HA 0.262 5.002 4.740 0.000 0.000 0.289 275 N C 0.717 176.140 175.510 -0.145 0.000 1.074 275 N CA -0.372 52.634 53.050 -0.075 0.000 0.905 275 N CB 1.694 40.124 38.487 -0.096 0.000 1.586 275 N HN 0.672 nan 8.380 nan 0.000 0.490 276 I N 1.163 121.703 120.570 -0.049 0.000 2.614 276 I HA -0.112 4.058 4.170 0.000 0.000 0.258 276 I C 1.912 177.928 176.117 -0.168 0.000 1.189 276 I CA 1.101 62.403 61.300 0.003 0.000 1.462 276 I CB -0.203 37.821 38.000 0.039 0.000 1.092 276 I HN 0.429 nan 8.210 nan 0.000 0.442 277 S N 1.157 116.733 115.700 -0.207 0.000 2.419 277 S HA -0.218 4.252 4.470 0.000 0.000 0.235 277 S C 1.512 175.919 174.600 -0.321 0.000 1.019 277 S CA 1.429 59.480 58.200 -0.249 0.000 0.982 277 S CB -0.712 62.373 63.200 -0.193 0.000 0.789 277 S HN 0.508 nan 8.310 nan 0.000 0.490 278 D N 0.937 121.048 120.400 -0.482 0.000 2.218 278 D HA -0.065 4.575 4.640 0.000 0.000 0.204 278 D C 0.779 176.736 176.300 -0.572 0.000 0.976 278 D CA 1.104 54.749 54.000 -0.591 0.000 0.853 278 D CB -0.315 40.002 40.800 -0.804 0.000 0.939 278 D HN 0.703 nan 8.370 nan 0.000 0.481 279 Y N -0.354 119.858 120.300 -0.146 0.000 2.507 279 Y HA 0.352 4.902 4.550 0.000 0.000 0.254 279 Y C 0.920 176.647 175.900 -0.287 0.000 1.171 279 Y CA -0.239 57.756 58.100 -0.174 0.000 1.238 279 Y CB 0.124 38.489 38.460 -0.158 0.000 1.148 279 Y HN -0.189 nan 8.280 nan 0.000 0.525 280 L N 0.000 121.068 121.223 -0.258 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.545 54.840 -0.491 0.000 0.813 280 L CB 0.000 41.718 42.059 -0.568 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502