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 2v6k_1_B DATA FIRST_RESID -1 DATA SEQUENCE AKMKLYNFWR SGTSHRLRIA LNLKGVPYEY LAVHLGKEEH LKDAFKALNP DATA SEQUENCE QQLVPALDTG AQVLIQSPAI IEWLEEQYPT PALLPADADG RQRVRALAAI DATA SEQUENCE VGCDIHPINN RRILEYLRKT FGADEAAINA WCGTWISAGF DAYEALLAVD DATA SEQUENCE PKRGRYSFGD TPTLADCYLV PQVESARRFQ VDLTPYPLIR AVDAACGELD DATA SEQUENCE AFRRAAPAAQ PDSA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.622 177.584 0.064 0.000 1.274 -1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 -1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 0 K N 1.134 121.575 120.400 0.069 0.000 2.499 0 K HA 0.784 5.105 4.320 0.001 0.000 0.277 0 K C -0.543 176.114 176.600 0.095 0.000 1.025 0 K CA -0.854 55.483 56.287 0.082 0.000 0.900 0 K CB 0.352 32.891 32.500 0.064 0.000 1.494 0 K HN 0.541 nan 8.250 nan 0.000 0.442 1 M N 1.564 121.236 119.600 0.120 0.000 2.238 1 M HA 0.146 4.626 4.480 0.001 0.000 0.350 1 M C -0.588 175.775 176.300 0.105 0.000 1.321 1 M CA 0.588 55.969 55.300 0.134 0.000 1.097 1 M CB -0.349 32.360 32.600 0.183 0.000 1.713 1 M HN 0.455 nan 8.290 nan 0.000 0.455 2 K N 3.380 123.813 120.400 0.056 0.000 2.450 2 K HA 0.482 4.803 4.320 0.001 0.000 0.257 2 K C -1.201 175.331 176.600 -0.113 0.000 0.953 2 K CA -0.795 55.460 56.287 -0.054 0.000 0.844 2 K CB 2.058 34.481 32.500 -0.127 0.000 1.103 2 K HN 0.425 nan 8.250 nan 0.000 0.429 3 L N 4.316 125.455 121.223 -0.140 0.000 2.264 3 L HA 0.318 4.658 4.340 0.001 0.000 0.287 3 L C -1.393 175.306 176.870 -0.285 0.000 1.039 3 L CA -0.309 54.427 54.840 -0.174 0.000 0.829 3 L CB 0.056 41.973 42.059 -0.236 0.000 1.211 3 L HN 0.432 nan 8.230 nan 0.000 0.427 4 Y N 6.461 126.736 120.300 -0.040 0.000 2.486 4 Y HA 0.413 4.964 4.550 0.001 0.000 0.348 4 Y C 0.704 176.554 175.900 -0.083 0.000 1.000 4 Y CA -0.019 58.078 58.100 -0.005 0.000 1.253 4 Y CB 0.241 38.833 38.460 0.219 0.000 1.140 4 Y HN 0.794 nan 8.280 nan 0.000 0.526 5 N N 1.953 120.600 118.700 -0.088 0.000 3.378 5 N HA 0.380 5.121 4.740 0.001 0.000 0.294 5 N C -2.191 173.328 175.510 0.015 0.000 1.544 5 N CA -0.708 52.285 53.050 -0.095 0.000 0.872 5 N CB 1.579 39.953 38.487 -0.189 0.000 1.670 5 N HN 0.345 nan 8.380 nan 0.000 0.551 6 F N 0.702 120.604 119.950 -0.080 0.000 2.619 6 F HA 0.467 4.995 4.527 0.001 0.000 0.308 6 F C 1.031 176.920 175.800 0.149 0.000 1.097 6 F CA -1.034 56.990 58.000 0.040 0.000 0.953 6 F CB 1.079 40.022 39.000 -0.095 0.000 1.287 6 F HN 0.614 nan 8.300 nan 0.000 0.446 7 W N 3.745 124.687 121.300 -0.596 0.000 2.333 7 W HA -0.066 4.595 4.660 0.001 0.000 0.316 7 W C 0.334 176.640 176.519 -0.355 0.000 1.215 7 W CA 1.108 58.210 57.345 -0.404 0.000 1.278 7 W CB -0.790 28.389 29.460 -0.467 0.000 1.154 7 W HN 0.528 nan 8.180 nan 0.000 0.486 8 R N 2.035 121.678 120.500 -1.429 0.000 3.570 8 R HA 0.255 4.595 4.340 0.001 0.000 0.233 8 R C -0.858 175.280 176.300 -0.270 0.000 1.492 8 R CA 0.117 55.598 56.100 -1.031 0.000 1.504 8 R CB -0.134 29.175 30.300 -1.652 0.000 1.314 8 R HN 0.032 nan 8.270 nan 0.000 0.687 9 S N 0.645 116.298 115.700 -0.080 0.000 2.668 9 S HA 0.287 4.757 4.470 0.001 0.000 0.277 9 S C 0.860 175.516 174.600 0.092 0.000 1.170 9 S CA -0.410 57.839 58.200 0.082 0.000 0.994 9 S CB 1.506 64.799 63.200 0.154 0.000 1.051 9 S HN 0.533 nan 8.310 nan 0.000 0.484 10 G N 2.633 111.505 108.800 0.120 0.000 2.421 10 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 10 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 10 G C 1.437 176.299 174.900 -0.063 0.000 1.171 10 G CA 1.663 46.819 45.100 0.094 0.000 0.775 10 G HN 0.982 nan 8.290 nan 0.000 0.543 11 T N -1.382 113.071 114.554 -0.168 0.000 2.904 11 T HA -0.019 4.332 4.350 0.001 0.000 0.267 11 T C 2.510 177.133 174.700 -0.128 0.000 1.059 11 T CA 1.656 63.602 62.100 -0.257 0.000 1.137 11 T CB -0.253 68.444 68.868 -0.286 0.000 0.879 11 T HN 0.147 nan 8.240 nan 0.000 0.467 12 S N 0.707 116.386 115.700 -0.034 0.000 2.355 12 S HA -0.117 4.354 4.470 0.001 0.000 0.222 12 S C 1.785 176.409 174.600 0.040 0.000 1.031 12 S CA 1.245 59.441 58.200 -0.007 0.000 0.993 12 S CB -0.695 62.527 63.200 0.036 0.000 0.859 12 S HN 0.793 nan 8.310 nan 0.000 0.453 13 H N 1.405 120.449 119.070 -0.043 0.000 2.319 13 H HA -0.101 4.456 4.556 0.001 0.000 0.299 13 H C 2.611 177.896 175.328 -0.072 0.000 1.092 13 H CA 1.538 57.572 56.048 -0.024 0.000 1.302 13 H CB -0.018 29.744 29.762 -0.000 0.000 1.373 13 H HN 0.193 nan 8.280 nan 0.000 0.497 14 R N 0.270 120.707 120.500 -0.104 0.000 2.094 14 R HA -0.172 4.169 4.340 0.001 0.000 0.239 14 R C 2.409 178.592 176.300 -0.194 0.000 1.137 14 R CA 1.843 57.797 56.100 -0.244 0.000 0.943 14 R CB -0.336 29.727 30.300 -0.395 0.000 0.850 14 R HN 0.384 nan 8.270 nan 0.000 0.433 15 L N 1.230 122.355 121.223 -0.164 0.000 2.109 15 L HA -0.062 4.278 4.340 0.001 0.000 0.207 15 L C 2.254 179.032 176.870 -0.153 0.000 1.086 15 L CA 1.565 56.315 54.840 -0.151 0.000 0.760 15 L CB -0.398 41.573 42.059 -0.147 0.000 0.910 15 L HN 0.103 nan 8.230 nan 0.000 0.437 16 R N -0.460 119.978 120.500 -0.104 0.000 2.091 16 R HA -0.146 4.194 4.340 0.001 0.000 0.238 16 R C 2.250 178.521 176.300 -0.048 0.000 1.136 16 R CA 1.947 58.012 56.100 -0.058 0.000 0.959 16 R CB -0.563 29.794 30.300 0.094 0.000 0.856 16 R HN 0.409 nan 8.270 nan 0.000 0.437 17 I N 0.542 121.055 120.570 -0.095 0.000 2.179 17 I HA -0.285 3.886 4.170 0.001 0.000 0.242 17 I C 2.661 178.623 176.117 -0.258 0.000 1.088 17 I CA 1.398 62.532 61.300 -0.275 0.000 1.357 17 I CB -0.451 37.268 38.000 -0.469 0.000 1.051 17 I HN 0.187 nan 8.210 nan 0.000 0.409 18 A N 0.910 123.623 122.820 -0.178 0.000 1.877 18 A HA -0.162 4.158 4.320 0.001 0.000 0.216 18 A C 2.307 179.835 177.584 -0.093 0.000 1.186 18 A CA 1.458 53.425 52.037 -0.116 0.000 0.620 18 A CB -0.921 18.041 19.000 -0.064 0.000 0.822 18 A HN 0.370 nan 8.150 nan 0.000 0.443 19 L N -0.220 120.943 121.223 -0.100 0.000 2.042 19 L HA -0.237 4.104 4.340 0.001 0.000 0.210 19 L C 2.326 179.198 176.870 0.004 0.000 1.076 19 L CA 1.439 56.234 54.840 -0.074 0.000 0.749 19 L CB -0.641 41.304 42.059 -0.190 0.000 0.893 19 L HN 0.360 nan 8.230 nan 0.000 0.432 20 N N -0.042 118.671 118.700 0.021 0.000 2.142 20 N HA -0.125 4.616 4.740 0.001 0.000 0.186 20 N C 1.920 177.408 175.510 -0.037 0.000 1.023 20 N CA 1.135 54.198 53.050 0.022 0.000 0.852 20 N CB -0.364 38.130 38.487 0.011 0.000 0.998 20 N HN 0.260 nan 8.380 nan 0.000 0.424 21 L N 0.679 121.849 121.223 -0.087 0.000 2.083 21 L HA -0.098 4.242 4.340 0.001 0.000 0.209 21 L C 1.856 178.700 176.870 -0.044 0.000 1.083 21 L CA 1.006 55.804 54.840 -0.071 0.000 0.752 21 L CB -0.173 41.827 42.059 -0.099 0.000 0.899 21 L HN 0.043 nan 8.230 nan 0.000 0.433 22 K N 0.073 120.437 120.400 -0.059 0.000 2.432 22 K HA 0.090 4.410 4.320 0.001 0.000 0.196 22 K C 1.328 177.873 176.600 -0.090 0.000 1.038 22 K CA 0.852 57.095 56.287 -0.073 0.000 0.986 22 K CB -0.177 32.247 32.500 -0.127 0.000 0.782 22 K HN 0.363 nan 8.250 nan 0.000 0.485 23 G N 1.550 110.311 108.800 -0.065 0.000 2.198 23 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 23 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 23 G C 0.063 174.912 174.900 -0.085 0.000 1.025 23 G CA 0.283 45.352 45.100 -0.052 0.000 0.769 23 G HN 0.123 nan 8.290 nan 0.000 0.507 24 V N 2.713 122.550 119.914 -0.128 0.000 2.455 24 V HA 0.382 4.502 4.120 0.001 0.000 0.273 24 V C -0.873 175.243 176.094 0.036 0.000 1.045 24 V CA -1.161 61.035 62.300 -0.173 0.000 0.976 24 V CB 1.228 32.809 31.823 -0.402 0.000 0.993 24 V HN 0.312 nan 8.190 nan 0.000 0.475 25 P HA 0.337 nan 4.420 nan 0.000 0.275 25 P C -1.401 175.969 177.300 0.115 0.000 1.228 25 P CA 0.005 63.097 63.100 -0.014 0.000 0.786 25 P CB 0.563 32.245 31.700 -0.031 0.000 0.927 26 Y N -2.506 117.791 120.300 -0.006 0.000 2.581 26 Y HA 0.493 5.044 4.550 0.001 0.000 0.337 26 Y C -0.634 175.273 175.900 0.012 0.000 1.108 26 Y CA -1.462 56.639 58.100 0.003 0.000 1.033 26 Y CB 1.104 39.563 38.460 -0.001 0.000 1.318 26 Y HN 0.337 nan 8.280 nan 0.000 0.459 27 E N 2.005 122.283 120.200 0.131 0.000 2.259 27 E HA 0.161 4.511 4.350 0.001 0.000 0.281 27 E C -1.733 174.961 176.600 0.157 0.000 1.027 27 E CA -0.786 55.658 56.400 0.074 0.000 0.838 27 E CB 0.741 30.455 29.700 0.023 0.000 1.066 27 E HN 0.771 nan 8.360 nan 0.000 0.401 28 Y N 5.655 125.978 120.300 0.037 0.000 2.452 28 Y HA 0.241 4.792 4.550 0.001 0.000 0.348 28 Y C -0.837 175.052 175.900 -0.017 0.000 0.985 28 Y CA -0.381 57.759 58.100 0.067 0.000 1.214 28 Y CB 0.379 38.872 38.460 0.055 0.000 1.136 28 Y HN 0.457 nan 8.280 nan 0.000 0.523 29 L N 7.142 128.256 121.223 -0.182 0.000 2.301 29 L HA 0.525 4.866 4.340 0.001 0.000 0.278 29 L C 0.024 176.842 176.870 -0.086 0.000 1.022 29 L CA -0.880 53.873 54.840 -0.144 0.000 0.854 29 L CB 1.023 42.808 42.059 -0.456 0.000 1.226 29 L HN 0.735 nan 8.230 nan 0.000 0.429 30 A N 3.965 126.868 122.820 0.138 0.000 2.488 30 A HA 0.480 4.800 4.320 0.001 0.000 0.249 30 A C -0.100 177.597 177.584 0.188 0.000 1.083 30 A CA -0.135 52.037 52.037 0.224 0.000 0.768 30 A CB 0.402 19.612 19.000 0.349 0.000 1.017 30 A HN 0.435 nan 8.150 nan 0.000 0.496 31 V N 4.310 124.316 119.914 0.154 0.000 2.326 31 V HA 0.144 4.265 4.120 0.001 0.000 0.281 31 V C 0.019 176.159 176.094 0.078 0.000 1.015 31 V CA -0.330 61.992 62.300 0.037 0.000 0.823 31 V CB 0.830 32.495 31.823 -0.263 0.000 1.009 31 V HN 0.986 nan 8.190 nan 0.000 0.436 32 H N 4.796 123.906 119.070 0.066 0.000 3.089 32 H HA 0.288 4.845 4.556 0.001 0.000 0.262 32 H C 0.986 176.158 175.328 -0.258 0.000 1.160 32 H CA -0.298 55.783 56.048 0.056 0.000 1.482 32 H CB 0.655 30.526 29.762 0.181 0.000 1.511 32 H HN 0.661 nan 8.280 nan 0.000 0.483 33 L N 3.411 124.181 121.223 -0.754 0.000 2.141 33 L HA -0.050 4.291 4.340 0.001 0.000 0.209 33 L C 2.608 179.387 176.870 -0.153 0.000 1.094 33 L CA 0.997 55.455 54.840 -0.636 0.000 0.763 33 L CB -0.370 40.996 42.059 -1.156 0.000 0.908 33 L HN 0.772 nan 8.230 nan 0.000 0.437 34 G N 0.378 109.214 108.800 0.060 0.000 2.422 34 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 34 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 34 G C 1.600 176.559 174.900 0.099 0.000 1.146 34 G CA 0.348 45.568 45.100 0.200 0.000 0.769 34 G HN 0.328 nan 8.290 nan 0.000 0.547 35 K N 0.397 120.818 120.400 0.036 0.000 2.487 35 K HA 0.121 4.442 4.320 0.001 0.000 0.192 35 K C 0.377 176.982 176.600 0.008 0.000 1.027 35 K CA 0.211 56.450 56.287 -0.080 0.000 1.054 35 K CB 0.174 32.539 32.500 -0.224 0.000 0.824 35 K HN 0.363 nan 8.250 nan 0.000 0.510 36 E N 0.137 120.386 120.200 0.081 0.000 2.476 36 E HA -0.265 4.086 4.350 0.001 0.000 0.251 36 E C 0.072 176.681 176.600 0.015 0.000 1.130 36 E CA 0.390 56.828 56.400 0.063 0.000 0.736 36 E CB -1.233 28.443 29.700 -0.041 0.000 1.298 36 E HN 0.444 nan 8.360 nan 0.000 0.400 37 E N -0.223 120.039 120.200 0.103 0.000 2.204 37 E HA -0.203 4.147 4.350 0.001 0.000 0.195 37 E C 1.877 178.491 176.600 0.023 0.000 0.990 37 E CA 1.292 57.724 56.400 0.055 0.000 0.821 37 E CB -0.174 29.568 29.700 0.070 0.000 0.750 37 E HN 0.586 nan 8.360 nan 0.000 0.477 38 H N 0.073 119.034 119.070 -0.182 0.000 2.524 38 H HA -0.023 4.534 4.556 0.001 0.000 0.282 38 H C 1.622 177.007 175.328 0.096 0.000 1.016 38 H CA 0.655 56.580 56.048 -0.205 0.000 1.270 38 H CB -0.313 29.270 29.762 -0.299 0.000 1.394 38 H HN 0.191 nan 8.280 nan 0.000 0.568 39 L N 0.332 121.339 121.223 -0.361 0.000 2.592 39 L HA 0.179 4.520 4.340 0.001 0.000 0.227 39 L C 0.520 177.343 176.870 -0.078 0.000 1.127 39 L CA -0.025 54.660 54.840 -0.257 0.000 0.884 39 L CB 0.095 41.933 42.059 -0.367 0.000 1.065 39 L HN -0.001 nan 8.230 nan 0.000 0.457 40 K N 0.145 120.540 120.400 -0.008 0.000 2.098 40 K HA 0.090 4.411 4.320 0.001 0.000 0.257 40 K C 0.330 176.959 176.600 0.048 0.000 0.999 40 K CA -0.690 55.610 56.287 0.022 0.000 0.924 40 K CB 1.146 33.669 32.500 0.039 0.000 1.028 40 K HN -0.183 nan 8.250 nan 0.000 0.466 41 D N 1.232 121.646 120.400 0.023 0.000 2.178 41 D HA -0.152 4.488 4.640 0.001 0.000 0.201 41 D C 1.664 177.973 176.300 0.014 0.000 0.980 41 D CA 1.251 55.257 54.000 0.009 0.000 0.842 41 D CB -0.136 40.663 40.800 -0.002 0.000 0.948 41 D HN 0.638 nan 8.370 nan 0.000 0.472 42 A N 0.176 123.022 122.820 0.043 0.000 1.908 42 A HA -0.193 4.128 4.320 0.001 0.000 0.218 42 A C 2.070 179.689 177.584 0.059 0.000 1.181 42 A CA 1.019 53.085 52.037 0.049 0.000 0.627 42 A CB -0.886 18.161 19.000 0.078 0.000 0.818 42 A HN 0.258 nan 8.150 nan 0.000 0.445 43 F N 0.311 120.230 119.950 -0.052 0.000 2.293 43 F HA 0.023 4.550 4.527 0.001 0.000 0.297 43 F C 2.083 177.827 175.800 -0.095 0.000 1.089 43 F CA 1.616 59.564 58.000 -0.088 0.000 1.377 43 F CB -0.145 38.835 39.000 -0.034 0.000 1.051 43 F HN 0.188 nan 8.300 nan 0.000 0.511 44 K N 0.263 120.608 120.400 -0.092 0.000 2.103 44 K HA -0.180 4.141 4.320 0.001 0.000 0.207 44 K C 2.176 178.646 176.600 -0.216 0.000 1.048 44 K CA 1.188 57.378 56.287 -0.162 0.000 0.930 44 K CB -0.344 32.117 32.500 -0.064 0.000 0.716 44 K HN 0.291 nan 8.250 nan 0.000 0.444 45 A N 0.795 123.511 122.820 -0.174 0.000 2.019 45 A HA -0.109 4.212 4.320 0.001 0.000 0.219 45 A C 1.975 179.421 177.584 -0.230 0.000 1.164 45 A CA 1.192 53.134 52.037 -0.159 0.000 0.644 45 A CB -0.336 18.604 19.000 -0.101 0.000 0.805 45 A HN 0.292 nan 8.150 nan 0.000 0.449 46 L N -1.376 119.623 121.223 -0.373 0.000 2.145 46 L HA 0.080 4.420 4.340 0.001 0.000 0.201 46 L C 0.711 177.277 176.870 -0.505 0.000 1.075 46 L CA 0.695 55.253 54.840 -0.470 0.000 0.773 46 L CB -0.074 41.567 42.059 -0.697 0.000 0.936 46 L HN 0.409 nan 8.230 nan 0.000 0.451 47 N N -0.453 117.838 118.700 -0.681 0.000 2.549 47 N HA 0.184 4.925 4.740 0.001 0.000 0.281 47 N C -2.182 173.118 175.510 -0.349 0.000 1.084 47 N CA -2.087 50.651 53.050 -0.519 0.000 0.862 47 N CB 1.724 39.822 38.487 -0.648 0.000 1.333 47 N HN -0.244 nan 8.380 nan 0.000 0.523 48 P HA -0.146 nan 4.420 nan 0.000 0.222 48 P C 0.821 178.074 177.300 -0.078 0.000 1.147 48 P CA 1.024 64.048 63.100 -0.127 0.000 0.790 48 P CB 0.592 32.234 31.700 -0.096 0.000 0.780 49 Q N -0.295 119.465 119.800 -0.067 0.000 2.378 49 Q HA -0.051 4.290 4.340 0.001 0.000 0.205 49 Q C 0.336 176.372 176.000 0.060 0.000 0.954 49 Q CA 0.285 56.086 55.803 -0.004 0.000 0.901 49 Q CB -0.248 28.492 28.738 0.005 0.000 0.981 49 Q HN 0.155 nan 8.270 nan 0.000 0.483 50 Q N -0.124 119.721 119.800 0.075 0.000 2.463 50 Q HA -0.196 4.145 4.340 0.001 0.000 0.299 50 Q C -1.272 174.982 176.000 0.423 0.000 1.353 50 Q CA 0.396 56.376 55.803 0.295 0.000 0.828 50 Q CB -1.516 27.328 28.738 0.177 0.000 1.157 50 Q HN 0.339 nan 8.270 nan 0.000 0.436 51 L N -0.776 120.688 121.223 0.401 0.000 2.327 51 L HA 0.809 5.150 4.340 0.001 0.000 0.258 51 L C 0.214 177.264 176.870 0.300 0.000 1.024 51 L CA -1.351 53.659 54.840 0.284 0.000 0.825 51 L CB 1.847 44.006 42.059 0.167 0.000 1.386 51 L HN -0.004 nan 8.230 nan 0.000 0.417 52 V N -1.314 118.668 119.914 0.113 0.000 2.769 52 V HA 0.738 4.858 4.120 0.001 0.000 0.312 52 V C -2.564 173.559 176.094 0.048 0.000 1.058 52 V CA -1.810 60.547 62.300 0.094 0.000 0.952 52 V CB 1.329 33.135 31.823 -0.029 0.000 1.019 52 V HN 0.598 nan 8.190 nan 0.000 0.445 53 P HA 0.681 nan 4.420 nan 0.000 0.281 53 P C -0.918 176.448 177.300 0.111 0.000 1.264 53 P CA -0.484 62.654 63.100 0.064 0.000 0.824 53 P CB 1.950 33.639 31.700 -0.017 0.000 1.092 54 A N 1.259 124.189 122.820 0.182 0.000 2.414 54 A HA 0.644 4.965 4.320 0.001 0.000 0.306 54 A C -1.550 176.128 177.584 0.158 0.000 1.054 54 A CA -0.651 51.464 52.037 0.129 0.000 0.724 54 A CB 1.128 20.183 19.000 0.092 0.000 1.267 54 A HN 0.493 nan 8.150 nan 0.000 0.418 55 L N 1.870 123.123 121.223 0.050 0.000 2.342 55 L HA 0.499 4.840 4.340 0.001 0.000 0.276 55 L C -0.952 175.932 176.870 0.024 0.000 0.997 55 L CA -0.228 54.629 54.840 0.029 0.000 0.838 55 L CB 1.487 43.513 42.059 -0.056 0.000 1.224 55 L HN 0.684 nan 8.230 nan 0.000 0.416 56 D N 2.308 122.782 120.400 0.123 0.000 2.339 56 D HA 0.124 4.764 4.640 0.001 0.000 0.241 56 D C 1.117 177.455 176.300 0.063 0.000 1.183 56 D CA 0.249 54.310 54.000 0.101 0.000 0.859 56 D CB 1.461 42.394 40.800 0.222 0.000 1.067 56 D HN 0.704 nan 8.370 nan 0.000 0.484 57 T N 0.812 115.379 114.554 0.022 0.000 3.118 57 T HA 0.227 4.578 4.350 0.001 0.000 0.260 57 T C 1.459 176.222 174.700 0.105 0.000 1.139 57 T CA 0.579 62.728 62.100 0.081 0.000 1.085 57 T CB 0.087 68.994 68.868 0.065 0.000 0.934 57 T HN 0.586 nan 8.240 nan 0.000 0.518 58 G N 0.360 109.206 108.800 0.077 0.000 2.232 58 G HA2 -0.125 3.836 3.960 0.001 0.000 0.226 58 G HA3 -0.125 3.836 3.960 0.001 0.000 0.226 58 G C 0.963 175.896 174.900 0.056 0.000 0.996 58 G CA 0.181 45.324 45.100 0.073 0.000 0.626 58 G HN 1.096 nan 8.290 nan 0.000 0.509 59 A N -1.318 121.531 122.820 0.048 0.000 2.070 59 A HA 0.711 5.032 4.320 0.001 0.000 0.202 59 A C 0.786 178.373 177.584 0.005 0.000 1.277 59 A CA 2.157 54.213 52.037 0.032 0.000 0.872 59 A CB 0.448 19.475 19.000 0.045 0.000 0.933 59 A HN 1.098 nan 8.150 nan 0.000 0.475 60 Q N -1.647 118.143 119.800 -0.016 0.000 2.575 60 Q HA 0.522 4.863 4.340 0.001 0.000 0.290 60 Q C -1.993 173.961 176.000 -0.075 0.000 0.963 60 Q CA -0.370 55.403 55.803 -0.050 0.000 0.783 60 Q CB 1.859 30.555 28.738 -0.069 0.000 1.467 60 Q HN 0.103 nan 8.270 nan 0.000 0.402 61 V N 3.332 123.193 119.914 -0.089 0.000 2.364 61 V HA 0.432 4.553 4.120 0.001 0.000 0.272 61 V C -0.241 175.764 176.094 -0.149 0.000 1.036 61 V CA -0.503 61.737 62.300 -0.101 0.000 0.880 61 V CB 0.579 32.331 31.823 -0.117 0.000 0.991 61 V HN 0.634 nan 8.190 nan 0.000 0.460 62 L N 6.646 127.761 121.223 -0.180 0.000 2.334 62 L HA 0.670 5.011 4.340 0.001 0.000 0.277 62 L C -0.011 176.774 176.870 -0.142 0.000 1.075 62 L CA -0.358 54.350 54.840 -0.219 0.000 0.804 62 L CB 1.335 43.173 42.059 -0.368 0.000 1.174 62 L HN 0.656 nan 8.230 nan 0.000 0.438 63 I N -0.659 119.839 120.570 -0.121 0.000 3.170 63 I HA 0.520 4.691 4.170 0.001 0.000 0.312 63 I C -1.141 174.943 176.117 -0.055 0.000 1.085 63 I CA -0.826 60.430 61.300 -0.074 0.000 0.999 63 I CB 1.957 39.913 38.000 -0.072 0.000 1.233 63 I HN 0.546 nan 8.210 nan 0.000 0.467 64 Q N 1.892 121.675 119.800 -0.027 0.000 2.344 64 Q HA -0.131 4.210 4.340 0.001 0.000 0.320 64 Q C 0.963 176.953 176.000 -0.017 0.000 1.238 64 Q CA 0.801 56.597 55.803 -0.012 0.000 0.798 64 Q CB -0.899 27.837 28.738 -0.003 0.000 0.929 64 Q HN 1.165 nan 8.270 nan 0.000 0.314 65 S N 1.622 117.299 115.700 -0.039 0.000 2.387 65 S HA -0.116 4.355 4.470 0.001 0.000 0.230 65 S C -0.803 173.785 174.600 -0.021 0.000 1.035 65 S CA 1.471 59.630 58.200 -0.069 0.000 1.014 65 S CB -0.474 62.629 63.200 -0.161 0.000 0.836 65 S HN 0.412 nan 8.310 nan 0.000 0.466 66 P HA 0.081 nan 4.420 nan 0.000 0.216 66 P C 1.758 179.132 177.300 0.123 0.000 1.153 66 P CA 1.720 64.916 63.100 0.161 0.000 0.848 66 P CB -0.301 31.514 31.700 0.191 0.000 0.787 67 A N -0.857 122.010 122.820 0.078 0.000 1.929 67 A HA -0.118 4.202 4.320 0.001 0.000 0.216 67 A C 2.167 179.817 177.584 0.110 0.000 1.176 67 A CA 1.166 53.249 52.037 0.078 0.000 0.628 67 A CB -1.525 17.495 19.000 0.034 0.000 0.816 67 A HN 0.090 nan 8.150 nan 0.000 0.444 68 I N -0.257 120.355 120.570 0.070 0.000 2.226 68 I HA -0.258 3.913 4.170 0.001 0.000 0.245 68 I C 2.248 178.504 176.117 0.232 0.000 1.100 68 I CA 1.330 62.696 61.300 0.110 0.000 1.374 68 I CB -0.334 37.676 38.000 0.017 0.000 1.057 68 I HN 0.284 nan 8.210 nan 0.000 0.413 69 I N 0.333 120.991 120.570 0.146 0.000 2.252 69 I HA -0.234 3.937 4.170 0.001 0.000 0.245 69 I C 2.542 178.758 176.117 0.165 0.000 1.102 69 I CA 1.204 62.590 61.300 0.143 0.000 1.385 69 I CB -0.423 37.639 38.000 0.104 0.000 1.064 69 I HN 0.228 nan 8.210 nan 0.000 0.414 70 E N -0.014 120.285 120.200 0.166 0.000 2.110 70 E HA -0.279 4.071 4.350 0.001 0.000 0.193 70 E C 1.839 178.541 176.600 0.169 0.000 0.988 70 E CA 1.509 57.991 56.400 0.138 0.000 0.804 70 E CB -0.306 29.464 29.700 0.117 0.000 0.745 70 E HN 0.630 nan 8.360 nan 0.000 0.458 71 W N 1.716 123.034 121.300 0.030 0.000 2.355 71 W HA -0.143 4.517 4.660 0.001 0.000 0.309 71 W C 1.991 178.543 176.519 0.054 0.000 1.206 71 W CA 1.200 58.562 57.345 0.028 0.000 1.284 71 W CB -0.383 29.092 29.460 0.026 0.000 1.145 71 W HN -0.055 nan 8.180 nan 0.000 0.502 72 L N 0.590 121.946 121.223 0.222 0.000 2.042 72 L HA -0.247 4.093 4.340 0.001 0.000 0.210 72 L C 2.513 179.394 176.870 0.019 0.000 1.076 72 L CA 2.023 56.924 54.840 0.103 0.000 0.749 72 L CB -1.041 41.144 42.059 0.210 0.000 0.893 72 L HN 0.042 nan 8.230 nan 0.000 0.432 73 E N 0.390 120.604 120.200 0.024 0.000 2.077 73 E HA -0.270 4.081 4.350 0.001 0.000 0.193 73 E C 2.080 178.642 176.600 -0.064 0.000 0.989 73 E CA 1.488 57.889 56.400 0.001 0.000 0.800 73 E CB -0.065 29.645 29.700 0.017 0.000 0.746 73 E HN 0.335 nan 8.360 nan 0.000 0.452 74 E N -0.587 119.538 120.200 -0.125 0.000 2.112 74 E HA -0.137 4.213 4.350 0.001 0.000 0.190 74 E C 1.828 178.245 176.600 -0.304 0.000 0.979 74 E CA 0.738 57.033 56.400 -0.174 0.000 0.814 74 E CB 0.117 29.729 29.700 -0.146 0.000 0.762 74 E HN 0.313 nan 8.360 nan 0.000 0.460 75 Q N -0.663 118.822 119.800 -0.526 0.000 2.187 75 Q HA -0.065 4.275 4.340 0.001 0.000 0.199 75 Q C 0.069 175.573 176.000 -0.826 0.000 0.957 75 Q CA 0.836 56.143 55.803 -0.826 0.000 0.857 75 Q CB 0.197 28.073 28.738 -1.436 0.000 0.929 75 Q HN 0.287 nan 8.270 nan 0.000 0.453 76 Y N -0.245 119.907 120.300 -0.248 0.000 2.749 76 Y HA 0.266 4.817 4.550 0.001 0.000 0.343 76 Y C -1.708 174.130 175.900 -0.103 0.000 1.015 76 Y CA -2.339 55.671 58.100 -0.149 0.000 1.270 76 Y CB 1.351 39.735 38.460 -0.127 0.000 1.097 76 Y HN 0.023 nan 8.280 nan 0.000 0.571 77 P HA -0.084 nan 4.420 nan 0.000 0.218 77 P C 0.089 177.402 177.300 0.020 0.000 1.148 77 P CA 1.442 64.539 63.100 -0.005 0.000 0.822 77 P CB 0.375 32.060 31.700 -0.025 0.000 0.784 78 T N 1.507 116.083 114.554 0.037 0.000 2.797 78 T HA 0.406 4.757 4.350 0.001 0.000 0.279 78 T C -2.522 172.195 174.700 0.029 0.000 0.991 78 T CA -1.553 60.564 62.100 0.029 0.000 0.979 78 T CB 1.401 70.284 68.868 0.025 0.000 0.943 78 T HN -0.040 nan 8.240 nan 0.000 0.444 79 P HA 0.421 nan 4.420 nan 0.000 0.278 79 P C -0.777 176.534 177.300 0.018 0.000 1.238 79 P CA -0.605 62.506 63.100 0.018 0.000 0.794 79 P CB 0.601 32.309 31.700 0.013 0.000 0.955 80 A N 3.034 125.866 122.820 0.020 0.000 2.488 80 A HA 0.162 4.483 4.320 0.001 0.000 0.249 80 A C 1.137 178.734 177.584 0.022 0.000 1.083 80 A CA -0.129 51.920 52.037 0.019 0.000 0.768 80 A CB -0.594 18.419 19.000 0.021 0.000 1.017 80 A HN 0.622 nan 8.150 nan 0.000 0.496 81 L N 2.313 123.548 121.223 0.019 0.000 2.640 81 L HA 0.279 4.619 4.340 0.001 0.000 0.230 81 L C -0.206 176.672 176.870 0.013 0.000 1.123 81 L CA 0.279 55.133 54.840 0.025 0.000 0.900 81 L CB -0.312 41.765 42.059 0.029 0.000 1.146 81 L HN 0.546 nan 8.230 nan 0.000 0.484 82 L N 0.452 121.674 121.223 -0.003 0.000 2.381 82 L HA 0.514 4.855 4.340 0.001 0.000 0.268 82 L C -2.228 174.624 176.870 -0.030 0.000 0.997 82 L CA -1.804 53.010 54.840 -0.043 0.000 0.818 82 L CB 2.522 44.553 42.059 -0.047 0.000 1.310 82 L HN -0.196 nan 8.230 nan 0.000 0.416 83 P HA 0.169 nan 4.420 nan 0.000 0.274 83 P C -0.109 177.186 177.300 -0.008 0.000 1.256 83 P CA -0.433 62.669 63.100 0.003 0.000 0.795 83 P CB 1.004 32.713 31.700 0.014 0.000 1.038 84 A N 0.025 122.859 122.820 0.024 0.000 2.081 84 A HA 0.026 4.347 4.320 0.001 0.000 0.214 84 A C 0.751 178.340 177.584 0.007 0.000 1.158 84 A CA 0.545 52.590 52.037 0.012 0.000 0.724 84 A CB -0.705 18.308 19.000 0.021 0.000 0.826 84 A HN 0.693 nan 8.150 nan 0.000 0.463 85 D N -0.834 119.577 120.400 0.019 0.000 2.225 85 D HA 0.474 5.114 4.640 0.001 0.000 0.249 85 D C 0.967 177.264 176.300 -0.006 0.000 1.052 85 D CA 0.178 54.189 54.000 0.018 0.000 0.909 85 D CB 1.682 42.510 40.800 0.045 0.000 1.186 85 D HN -0.006 nan 8.370 nan 0.000 0.431 86 A N 2.468 125.284 122.820 -0.007 0.000 1.908 86 A HA -0.285 4.036 4.320 0.001 0.000 0.218 86 A C 1.778 179.346 177.584 -0.027 0.000 1.181 86 A CA 2.218 54.243 52.037 -0.020 0.000 0.627 86 A CB -0.766 18.227 19.000 -0.012 0.000 0.818 86 A HN 0.783 nan 8.150 nan 0.000 0.445 87 D N -0.850 119.547 120.400 -0.005 0.000 2.084 87 D HA -0.044 4.597 4.640 0.001 0.000 0.194 87 D C 2.005 178.293 176.300 -0.021 0.000 0.990 87 D CA 1.966 55.968 54.000 0.003 0.000 0.826 87 D CB -0.614 40.209 40.800 0.037 0.000 0.971 87 D HN 0.268 nan 8.370 nan 0.000 0.453 88 G N -0.218 108.576 108.800 -0.008 0.000 2.418 88 G HA2 -0.285 3.675 3.960 0.001 0.000 0.217 88 G HA3 -0.285 3.675 3.960 0.001 0.000 0.217 88 G C 1.849 176.499 174.900 -0.417 0.000 1.158 88 G CA 0.715 45.704 45.100 -0.185 0.000 0.771 88 G HN 0.237 nan 8.290 nan 0.000 0.545 89 R N -0.500 119.863 120.500 -0.228 0.000 2.083 89 R HA -0.099 4.242 4.340 0.001 0.000 0.237 89 R C 2.702 178.890 176.300 -0.187 0.000 1.137 89 R CA 1.514 57.495 56.100 -0.199 0.000 0.951 89 R CB -0.345 29.890 30.300 -0.107 0.000 0.851 89 R HN 0.295 nan 8.270 nan 0.000 0.434 90 Q N 0.522 120.240 119.800 -0.136 0.000 2.084 90 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 90 Q C 1.971 177.890 176.000 -0.134 0.000 0.978 90 Q CA 1.505 57.243 55.803 -0.108 0.000 0.844 90 Q CB 0.090 28.788 28.738 -0.067 0.000 0.898 90 Q HN 0.211 nan 8.270 nan 0.000 0.426 91 R N -0.297 120.108 120.500 -0.159 0.000 2.075 91 R HA -0.054 4.286 4.340 0.001 0.000 0.232 91 R C 2.422 178.593 176.300 -0.215 0.000 1.126 91 R CA 1.046 57.059 56.100 -0.146 0.000 0.963 91 R CB -1.192 29.074 30.300 -0.057 0.000 0.858 91 R HN 0.174 nan 8.270 nan 0.000 0.435 92 V N 1.428 121.128 119.914 -0.357 0.000 2.358 92 V HA -0.194 3.926 4.120 0.001 0.000 0.246 92 V C 2.521 178.484 176.094 -0.218 0.000 1.047 92 V CA 1.617 63.730 62.300 -0.311 0.000 1.035 92 V CB -0.461 31.113 31.823 -0.414 0.000 0.658 92 V HN 0.280 nan 8.190 nan 0.000 0.452 93 R N 0.028 120.409 120.500 -0.199 0.000 2.096 93 R HA -0.111 4.230 4.340 0.001 0.000 0.235 93 R C 2.402 178.600 176.300 -0.169 0.000 1.127 93 R CA 1.404 57.400 56.100 -0.172 0.000 0.968 93 R CB -0.515 29.711 30.300 -0.123 0.000 0.861 93 R HN 0.549 nan 8.270 nan 0.000 0.440 94 A N 1.208 123.941 122.820 -0.146 0.000 1.898 94 A HA -0.104 4.217 4.320 0.001 0.000 0.216 94 A C 2.166 179.669 177.584 -0.136 0.000 1.181 94 A CA 0.978 52.943 52.037 -0.120 0.000 0.620 94 A CB -0.473 18.468 19.000 -0.099 0.000 0.819 94 A HN 0.155 nan 8.150 nan 0.000 0.442 95 L N -0.631 120.481 121.223 -0.185 0.000 2.012 95 L HA -0.240 4.100 4.340 0.001 0.000 0.210 95 L C 3.131 179.970 176.870 -0.051 0.000 1.073 95 L CA 1.230 55.933 54.840 -0.227 0.000 0.748 95 L CB -0.595 41.252 42.059 -0.353 0.000 0.891 95 L HN 0.446 nan 8.230 nan 0.000 0.431 96 A N -0.077 122.611 122.820 -0.219 0.000 1.908 96 A HA -0.199 4.121 4.320 0.001 0.000 0.218 96 A C 2.481 179.791 177.584 -0.457 0.000 1.181 96 A CA 1.887 53.560 52.037 -0.606 0.000 0.627 96 A CB -0.746 17.608 19.000 -1.078 0.000 0.818 96 A HN 0.427 nan 8.150 nan 0.000 0.445 97 A N -0.361 122.311 122.820 -0.247 0.000 2.014 97 A HA 0.022 4.343 4.320 0.001 0.000 0.218 97 A C 2.052 179.644 177.584 0.012 0.000 1.163 97 A CA 1.196 53.178 52.037 -0.092 0.000 0.652 97 A CB -0.573 18.386 19.000 -0.069 0.000 0.808 97 A HN 0.502 nan 8.150 nan 0.000 0.449 98 I N -0.470 120.123 120.570 0.039 0.000 2.151 98 I HA -0.267 3.903 4.170 0.001 0.000 0.243 98 I C 2.339 178.554 176.117 0.165 0.000 1.080 98 I CA 1.474 62.843 61.300 0.115 0.000 1.339 98 I CB -0.334 37.776 38.000 0.183 0.000 1.039 98 I HN 0.179 nan 8.210 nan 0.000 0.409 99 V N 0.642 120.687 119.914 0.218 0.000 2.283 99 V HA -0.148 3.972 4.120 0.001 0.000 0.243 99 V C 2.508 178.770 176.094 0.280 0.000 1.039 99 V CA 2.143 64.602 62.300 0.265 0.000 1.016 99 V CB -1.244 30.780 31.823 0.335 0.000 0.650 99 V HN 0.557 nan 8.190 nan 0.000 0.449 100 G N -1.690 107.301 108.800 0.317 0.000 2.448 100 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 100 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 100 G C 1.540 176.574 174.900 0.223 0.000 1.135 100 G CA 1.324 46.641 45.100 0.361 0.000 0.784 100 G HN 0.548 nan 8.290 nan 0.000 0.543 101 C N -0.156 119.229 119.300 0.142 0.000 2.469 101 C HA 0.209 4.670 4.460 0.001 0.000 0.309 101 C C 1.793 176.810 174.990 0.045 0.000 1.385 101 C CA 0.271 59.337 59.018 0.081 0.000 1.890 101 C CB 0.137 27.902 27.740 0.042 0.000 2.245 101 C HN 0.353 nan 8.230 nan 0.000 0.530 102 D N 0.135 120.565 120.400 0.049 0.000 2.398 102 D HA 0.280 4.921 4.640 0.001 0.000 0.210 102 D C 1.335 177.636 176.300 0.002 0.000 1.094 102 D CA 0.499 54.499 54.000 0.001 0.000 0.839 102 D CB 0.414 41.224 40.800 0.016 0.000 0.963 102 D HN 0.475 nan 8.370 nan 0.000 0.506 103 I N -0.843 119.758 120.570 0.051 0.000 3.664 103 I HA -0.058 4.112 4.170 0.001 0.000 0.251 103 I C 2.230 178.373 176.117 0.044 0.000 1.134 103 I CA -0.329 60.996 61.300 0.042 0.000 1.520 103 I CB -0.033 37.995 38.000 0.046 0.000 1.638 103 I HN -0.042 nan 8.210 nan 0.000 0.431 104 H N 3.503 122.607 119.070 0.058 0.000 2.289 104 H HA -0.140 4.417 4.556 0.001 0.000 0.296 104 H C -0.880 174.483 175.328 0.058 0.000 1.091 104 H CA 2.414 58.504 56.048 0.071 0.000 1.274 104 H CB -1.188 28.624 29.762 0.084 0.000 1.364 104 H HN 0.104 nan 8.280 nan 0.000 0.490 105 P HA -0.100 nan 4.420 nan 0.000 0.220 105 P C 1.679 178.888 177.300 -0.152 0.000 1.148 105 P CA 0.927 63.936 63.100 -0.150 0.000 0.803 105 P CB -0.062 31.651 31.700 0.021 0.000 0.782 106 I N -0.986 119.499 120.570 -0.142 0.000 2.546 106 I HA -0.076 4.095 4.170 0.001 0.000 0.255 106 I C 0.959 177.167 176.117 0.152 0.000 1.163 106 I CA 1.357 62.589 61.300 -0.113 0.000 1.457 106 I CB -1.338 36.378 38.000 -0.473 0.000 1.092 106 I HN 0.023 nan 8.210 nan 0.000 0.434 107 N N 1.034 119.760 118.700 0.043 0.000 2.203 107 N HA 0.020 4.760 4.740 0.001 0.000 0.207 107 N C 0.477 176.001 175.510 0.022 0.000 1.130 107 N CA -0.057 53.055 53.050 0.103 0.000 0.861 107 N CB -0.203 38.291 38.487 0.012 0.000 1.005 107 N HN 0.270 nan 8.380 nan 0.000 0.507 108 N N 1.571 120.221 118.700 -0.083 0.000 2.416 108 N HA -0.019 4.722 4.740 0.001 0.000 0.246 108 N C 1.365 176.891 175.510 0.027 0.000 1.260 108 N CA 0.026 53.029 53.050 -0.078 0.000 0.897 108 N CB 0.863 39.267 38.487 -0.138 0.000 1.110 108 N HN 0.026 nan 8.380 nan 0.000 0.439 109 R N 2.292 122.824 120.500 0.053 0.000 2.112 109 R HA -0.254 4.086 4.340 0.001 0.000 0.242 109 R C 1.904 178.240 176.300 0.060 0.000 1.137 109 R CA 2.239 58.378 56.100 0.066 0.000 0.944 109 R CB -0.203 30.122 30.300 0.042 0.000 0.857 109 R HN 0.794 nan 8.270 nan 0.000 0.435 110 R N 0.027 120.567 120.500 0.066 0.000 2.120 110 R HA -0.104 4.237 4.340 0.001 0.000 0.234 110 R C 2.038 178.377 176.300 0.065 0.000 1.123 110 R CA 1.504 57.649 56.100 0.075 0.000 0.975 110 R CB -0.473 29.875 30.300 0.081 0.000 0.866 110 R HN 0.243 nan 8.270 nan 0.000 0.446 111 I N 1.904 122.493 120.570 0.032 0.000 2.233 111 I HA -0.168 4.002 4.170 0.001 0.000 0.243 111 I C 2.528 178.610 176.117 -0.058 0.000 1.093 111 I CA 1.091 62.389 61.300 -0.004 0.000 1.380 111 I CB -1.060 36.955 38.000 0.024 0.000 1.067 111 I HN 0.179 nan 8.210 nan 0.000 0.413 112 L N 0.197 121.384 121.223 -0.060 0.000 2.083 112 L HA -0.169 4.172 4.340 0.001 0.000 0.209 112 L C 2.602 179.448 176.870 -0.040 0.000 1.083 112 L CA 1.147 55.923 54.840 -0.106 0.000 0.752 112 L CB -0.693 41.351 42.059 -0.025 0.000 0.899 112 L HN 0.228 nan 8.230 nan 0.000 0.433 113 E N -0.210 120.000 120.200 0.015 0.000 2.077 113 E HA -0.255 4.095 4.350 0.001 0.000 0.193 113 E C 2.021 178.630 176.600 0.016 0.000 0.989 113 E CA 1.468 57.880 56.400 0.019 0.000 0.800 113 E CB -0.328 29.393 29.700 0.034 0.000 0.746 113 E HN 0.523 nan 8.360 nan 0.000 0.452 114 Y N 1.178 121.431 120.300 -0.078 0.000 2.200 114 Y HA -0.167 4.384 4.550 0.001 0.000 0.290 114 Y C 2.323 178.170 175.900 -0.089 0.000 1.137 114 Y CA 1.186 59.231 58.100 -0.091 0.000 1.163 114 Y CB -0.125 38.294 38.460 -0.069 0.000 0.988 114 Y HN -0.050 nan 8.280 nan 0.000 0.518 115 L N -0.300 121.001 121.223 0.129 0.000 2.042 115 L HA -0.278 4.063 4.340 0.001 0.000 0.210 115 L C 2.534 179.422 176.870 0.031 0.000 1.076 115 L CA 1.616 56.505 54.840 0.081 0.000 0.749 115 L CB -0.568 41.349 42.059 -0.236 0.000 0.893 115 L HN 0.191 nan 8.230 nan 0.000 0.432 116 R N 0.190 120.673 120.500 -0.029 0.000 2.066 116 R HA -0.133 4.208 4.340 0.001 0.000 0.232 116 R C 2.291 178.547 176.300 -0.072 0.000 1.131 116 R CA 1.347 57.427 56.100 -0.034 0.000 0.955 116 R CB -0.167 30.117 30.300 -0.026 0.000 0.851 116 R HN 0.335 nan 8.270 nan 0.000 0.432 117 K N -0.836 119.482 120.400 -0.135 0.000 2.262 117 K HA 0.052 4.373 4.320 0.001 0.000 0.200 117 K C 1.692 178.111 176.600 -0.301 0.000 1.049 117 K CA 1.093 57.265 56.287 -0.192 0.000 0.979 117 K CB 0.392 32.775 32.500 -0.195 0.000 0.773 117 K HN 0.090 nan 8.250 nan 0.000 0.474 118 T N -0.209 114.070 114.554 -0.459 0.000 3.046 118 T HA 0.090 4.440 4.350 0.001 0.000 0.242 118 T C 0.871 175.221 174.700 -0.584 0.000 1.018 118 T CA 0.540 62.231 62.100 -0.681 0.000 1.131 118 T CB 0.074 68.200 68.868 -1.236 0.000 0.904 118 T HN 0.002 nan 8.240 nan 0.000 0.459 119 F N 0.888 120.782 119.950 -0.093 0.000 2.695 119 F HA 0.441 4.968 4.527 0.001 0.000 0.303 119 F C 1.800 177.574 175.800 -0.043 0.000 1.091 119 F CA -0.519 57.457 58.000 -0.041 0.000 1.300 119 F CB -0.175 38.816 39.000 -0.014 0.000 1.071 119 F HN 0.271 nan 8.300 nan 0.000 0.578 120 G N 0.958 109.793 108.800 0.058 0.000 2.179 120 G HA2 -0.186 3.775 3.960 0.001 0.000 0.257 120 G HA3 -0.186 3.775 3.960 0.001 0.000 0.257 120 G C 0.480 175.405 174.900 0.041 0.000 1.010 120 G CA 0.002 45.120 45.100 0.030 0.000 0.736 120 G HN 0.661 nan 8.290 nan 0.000 0.513 121 A N 0.490 123.339 122.820 0.049 0.000 2.548 121 A HA 0.487 4.807 4.320 0.001 0.000 0.247 121 A C 0.859 178.455 177.584 0.019 0.000 1.067 121 A CA 0.778 52.832 52.037 0.029 0.000 0.757 121 A CB 0.212 19.210 19.000 -0.004 0.000 0.996 121 A HN 0.939 nan 8.150 nan 0.000 0.504 122 D N 1.737 122.153 120.400 0.025 0.000 2.451 122 D HA 0.196 4.836 4.640 0.001 0.000 0.259 122 D C 0.616 176.939 176.300 0.038 0.000 1.201 122 D CA -0.471 53.546 54.000 0.028 0.000 1.028 122 D CB 0.366 41.183 40.800 0.028 0.000 1.095 122 D HN 0.375 nan 8.370 nan 0.000 0.539 123 E N -0.372 119.856 120.200 0.048 0.000 2.150 123 E HA -0.062 4.289 4.350 0.001 0.000 0.193 123 E C 1.903 178.549 176.600 0.076 0.000 0.985 123 E CA 1.221 57.663 56.400 0.070 0.000 0.814 123 E CB -0.653 29.093 29.700 0.077 0.000 0.752 123 E HN 0.600 nan 8.360 nan 0.000 0.466 124 A N 1.491 124.347 122.820 0.059 0.000 1.902 124 A HA -0.109 4.212 4.320 0.001 0.000 0.217 124 A C 2.415 180.031 177.584 0.053 0.000 1.181 124 A CA 2.076 54.147 52.037 0.056 0.000 0.623 124 A CB -0.565 18.460 19.000 0.041 0.000 0.818 124 A HN 0.268 nan 8.150 nan 0.000 0.443 125 A N -0.148 122.701 122.820 0.047 0.000 1.930 125 A HA -0.028 4.293 4.320 0.001 0.000 0.217 125 A C 2.002 179.626 177.584 0.065 0.000 1.175 125 A CA 1.510 53.577 52.037 0.050 0.000 0.627 125 A CB -0.460 18.564 19.000 0.039 0.000 0.815 125 A HN 0.403 nan 8.150 nan 0.000 0.443 126 I N 0.790 121.386 120.570 0.044 0.000 2.179 126 I HA -0.219 3.951 4.170 0.001 0.000 0.242 126 I C 1.890 178.031 176.117 0.041 0.000 1.088 126 I CA 1.520 62.835 61.300 0.024 0.000 1.357 126 I CB -1.707 36.314 38.000 0.035 0.000 1.051 126 I HN 0.295 nan 8.210 nan 0.000 0.409 127 N N 1.193 119.943 118.700 0.083 0.000 2.166 127 N HA -0.089 4.652 4.740 0.001 0.000 0.186 127 N C 1.907 177.434 175.510 0.029 0.000 1.019 127 N CA 1.547 54.653 53.050 0.094 0.000 0.856 127 N CB -0.307 38.272 38.487 0.154 0.000 0.993 127 N HN 0.370 nan 8.380 nan 0.000 0.426 128 A N 0.738 123.578 122.820 0.034 0.000 1.930 128 A HA -0.142 4.178 4.320 0.001 0.000 0.217 128 A C 2.050 179.595 177.584 -0.065 0.000 1.175 128 A CA 0.985 53.012 52.037 -0.017 0.000 0.627 128 A CB -0.988 18.010 19.000 -0.002 0.000 0.815 128 A HN 0.576 nan 8.150 nan 0.000 0.443 129 W N 0.633 121.820 121.300 -0.188 0.000 2.333 129 W HA -0.248 4.413 4.660 0.001 0.000 0.316 129 W C 2.041 178.371 176.519 -0.314 0.000 1.215 129 W CA 2.060 59.279 57.345 -0.209 0.000 1.278 129 W CB -0.907 28.536 29.460 -0.029 0.000 1.154 129 W HN 0.394 nan 8.180 nan 0.000 0.486 130 C N 1.062 120.354 119.300 -0.013 0.000 2.413 130 C HA -0.126 4.335 4.460 0.001 0.000 0.276 130 C C 3.075 177.907 174.990 -0.264 0.000 1.248 130 C CA 1.693 60.580 59.018 -0.219 0.000 1.742 130 C CB -1.835 25.477 27.740 -0.713 0.000 2.017 130 C HN 0.588 nan 8.230 nan 0.000 0.481 131 G N -0.009 108.658 108.800 -0.221 0.000 2.432 131 G HA2 -0.175 3.785 3.960 0.001 0.000 0.219 131 G HA3 -0.175 3.785 3.960 0.001 0.000 0.219 131 G C 1.635 176.337 174.900 -0.330 0.000 1.135 131 G CA 1.592 46.576 45.100 -0.194 0.000 0.767 131 G HN 0.513 nan 8.290 nan 0.000 0.550 132 T N 0.510 114.718 114.554 -0.576 0.000 2.652 132 T HA -0.182 4.169 4.350 0.001 0.000 0.267 132 T C 2.038 176.258 174.700 -0.800 0.000 1.039 132 T CA 1.620 63.209 62.100 -0.852 0.000 1.153 132 T CB -0.331 67.689 68.868 -1.413 0.000 0.863 132 T HN 0.655 nan 8.240 nan 0.000 0.428 133 W N 0.716 121.811 121.300 -0.341 0.000 2.453 133 W HA 0.266 4.927 4.660 0.001 0.000 0.289 133 W C 2.098 178.447 176.519 -0.284 0.000 1.215 133 W CA -0.377 56.775 57.345 -0.322 0.000 1.297 133 W CB -0.528 28.688 29.460 -0.406 0.000 1.113 133 W HN 0.161 nan 8.180 nan 0.000 0.551 134 I N 0.238 120.690 120.570 -0.197 0.000 2.179 134 I HA -0.298 3.873 4.170 0.001 0.000 0.242 134 I C 2.362 178.198 176.117 -0.469 0.000 1.088 134 I CA 1.406 62.438 61.300 -0.446 0.000 1.357 134 I CB -0.641 37.067 38.000 -0.487 0.000 1.051 134 I HN -0.140 nan 8.210 nan 0.000 0.409 135 S N 0.688 116.245 115.700 -0.238 0.000 2.368 135 S HA -0.138 4.333 4.470 0.001 0.000 0.225 135 S C 2.249 176.863 174.600 0.023 0.000 1.030 135 S CA 1.241 59.422 58.200 -0.031 0.000 0.999 135 S CB -0.361 62.868 63.200 0.049 0.000 0.844 135 S HN 0.534 nan 8.310 nan 0.000 0.459 136 A N 1.571 124.376 122.820 -0.024 0.000 1.877 136 A HA 0.053 4.374 4.320 0.001 0.000 0.216 136 A C 2.332 179.965 177.584 0.081 0.000 1.186 136 A CA 1.771 53.835 52.037 0.045 0.000 0.620 136 A CB -1.410 17.629 19.000 0.064 0.000 0.822 136 A HN 0.518 nan 8.150 nan 0.000 0.443 137 G N -1.467 107.365 108.800 0.053 0.000 2.402 137 G HA2 -0.095 3.866 3.960 0.001 0.000 0.216 137 G HA3 -0.095 3.866 3.960 0.001 0.000 0.216 137 G C 1.298 176.349 174.900 0.251 0.000 1.162 137 G CA 0.950 46.126 45.100 0.126 0.000 0.777 137 G HN 0.359 nan 8.290 nan 0.000 0.539 138 F N 1.810 121.663 119.950 -0.162 0.000 2.234 138 F HA 0.048 4.575 4.527 0.001 0.000 0.299 138 F C 2.294 177.980 175.800 -0.191 0.000 1.087 138 F CA 0.264 58.026 58.000 -0.397 0.000 1.340 138 F CB -0.546 37.797 39.000 -1.097 0.000 1.031 138 F HN 0.104 nan 8.300 nan 0.000 0.500 139 D N 0.187 120.717 120.400 0.217 0.000 2.104 139 D HA -0.177 4.464 4.640 0.001 0.000 0.194 139 D C 2.384 178.814 176.300 0.215 0.000 0.994 139 D CA 1.640 55.829 54.000 0.315 0.000 0.830 139 D CB -0.501 40.440 40.800 0.236 0.000 0.959 139 D HN 0.210 nan 8.370 nan 0.000 0.452 140 A N -0.235 122.691 122.820 0.177 0.000 1.873 140 A HA -0.187 4.134 4.320 0.001 0.000 0.215 140 A C 2.236 179.906 177.584 0.144 0.000 1.186 140 A CA 1.133 53.252 52.037 0.137 0.000 0.616 140 A CB -1.089 17.979 19.000 0.114 0.000 0.823 140 A HN 0.317 nan 8.150 nan 0.000 0.442 141 Y N 0.232 120.567 120.300 0.058 0.000 2.145 141 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 141 Y C 2.527 178.429 175.900 0.003 0.000 1.145 141 Y CA 2.271 60.382 58.100 0.018 0.000 1.148 141 Y CB -0.092 38.360 38.460 -0.014 0.000 0.981 141 Y HN 0.460 nan 8.280 nan 0.000 0.507 142 E N 0.244 120.596 120.200 0.252 0.000 2.058 142 E HA -0.247 4.103 4.350 0.001 0.000 0.194 142 E C 2.155 178.833 176.600 0.130 0.000 0.997 142 E CA 1.612 58.131 56.400 0.198 0.000 0.801 142 E CB -0.482 29.393 29.700 0.292 0.000 0.746 142 E HN 0.480 nan 8.360 nan 0.000 0.450 143 A N 0.183 123.074 122.820 0.118 0.000 1.933 143 A HA -0.122 4.199 4.320 0.001 0.000 0.218 143 A C 2.270 179.874 177.584 0.032 0.000 1.175 143 A CA 1.381 53.461 52.037 0.071 0.000 0.628 143 A CB -0.641 18.401 19.000 0.070 0.000 0.814 143 A HN 0.344 nan 8.150 nan 0.000 0.444 144 L N -0.672 120.553 121.223 0.004 0.000 2.109 144 L HA -0.121 4.220 4.340 0.001 0.000 0.207 144 L C 2.480 179.326 176.870 -0.040 0.000 1.086 144 L CA 0.778 55.592 54.840 -0.044 0.000 0.760 144 L CB -0.458 41.528 42.059 -0.122 0.000 0.910 144 L HN 0.364 nan 8.230 nan 0.000 0.437 145 L N -0.336 120.870 121.223 -0.028 0.000 2.079 145 L HA -0.215 4.126 4.340 0.001 0.000 0.210 145 L C 2.820 179.694 176.870 0.007 0.000 1.081 145 L CA 1.190 56.032 54.840 0.003 0.000 0.752 145 L CB -0.758 41.337 42.059 0.060 0.000 0.896 145 L HN 0.266 nan 8.230 nan 0.000 0.433 146 A N -0.080 122.750 122.820 0.017 0.000 2.015 146 A HA -0.103 4.218 4.320 0.001 0.000 0.219 146 A C 2.057 179.642 177.584 0.000 0.000 1.163 146 A CA 1.621 53.666 52.037 0.012 0.000 0.646 146 A CB -0.545 18.469 19.000 0.023 0.000 0.806 146 A HN 0.359 nan 8.150 nan 0.000 0.448 147 V N -2.827 117.086 119.914 -0.001 0.000 3.647 147 V HA 0.170 4.291 4.120 0.001 0.000 0.279 147 V C 0.195 176.283 176.094 -0.011 0.000 1.314 147 V CA 0.397 62.695 62.300 -0.004 0.000 1.125 147 V CB -0.313 31.511 31.823 0.000 0.000 0.907 147 V HN 0.319 nan 8.190 nan 0.000 0.434 148 D N 2.788 123.178 120.400 -0.017 0.000 2.380 148 D HA 0.306 4.947 4.640 0.001 0.000 0.230 148 D C -1.211 175.055 176.300 -0.056 0.000 1.154 148 D CA -2.122 51.858 54.000 -0.034 0.000 0.859 148 D CB 1.908 42.687 40.800 -0.036 0.000 1.045 148 D HN 0.252 nan 8.370 nan 0.000 0.495 149 P HA 0.005 nan 4.420 nan 0.000 0.236 149 P C 0.655 177.908 177.300 -0.078 0.000 1.177 149 P CA 0.273 63.341 63.100 -0.054 0.000 0.773 149 P CB 0.537 32.214 31.700 -0.038 0.000 0.878 150 K N -0.154 120.176 120.400 -0.117 0.000 2.404 150 K HA 0.093 4.414 4.320 0.001 0.000 0.194 150 K C 1.024 177.504 176.600 -0.200 0.000 1.023 150 K CA -0.202 55.992 56.287 -0.154 0.000 1.094 150 K CB 0.227 32.613 32.500 -0.190 0.000 0.841 150 K HN 0.178 nan 8.250 nan 0.000 0.523 151 R N 0.609 121.000 120.500 -0.181 0.000 2.491 151 R HA 0.112 4.453 4.340 0.001 0.000 0.283 151 R C 0.726 176.962 176.300 -0.107 0.000 1.072 151 R CA 0.088 56.089 56.100 -0.166 0.000 1.048 151 R CB 0.607 30.841 30.300 -0.111 0.000 0.983 151 R HN 0.134 nan 8.270 nan 0.000 0.450 152 G N 2.042 110.791 108.800 -0.085 0.000 3.182 152 G HA2 0.062 4.023 3.960 0.001 0.000 0.167 152 G HA3 0.062 4.023 3.960 0.001 0.000 0.167 152 G C 0.299 175.112 174.900 -0.146 0.000 1.537 152 G CA -0.355 44.694 45.100 -0.084 0.000 1.046 152 G HN 0.597 nan 8.290 nan 0.000 0.580 153 R N -1.021 119.300 120.500 -0.298 0.000 2.275 153 R HA 0.156 4.497 4.340 0.001 0.000 0.199 153 R C -0.035 175.907 176.300 -0.596 0.000 0.989 153 R CA 0.363 56.151 56.100 -0.521 0.000 1.016 153 R CB -0.036 29.804 30.300 -0.766 0.000 0.918 153 R HN 0.429 nan 8.270 nan 0.000 0.473 154 Y N -1.305 118.995 120.300 -0.000 0.000 2.654 154 Y HA 0.218 4.768 4.550 0.001 0.000 0.328 154 Y C 1.839 177.779 175.900 0.067 0.000 1.174 154 Y CA -0.911 57.206 58.100 0.029 0.000 1.293 154 Y CB 0.450 38.945 38.460 0.058 0.000 1.464 154 Y HN -0.291 nan 8.280 nan 0.000 0.559 155 S N -0.064 115.823 115.700 0.313 0.000 2.382 155 S HA -0.106 4.364 4.470 0.001 0.000 0.228 155 S C -0.348 174.407 174.600 0.258 0.000 1.027 155 S CA 1.250 59.611 58.200 0.268 0.000 0.991 155 S CB -0.231 63.162 63.200 0.322 0.000 0.823 155 S HN 0.440 nan 8.310 nan 0.000 0.469 156 F N 0.007 120.027 119.950 0.116 0.000 2.574 156 F HA 0.532 5.059 4.527 0.001 0.000 0.313 156 F C 0.363 176.223 175.800 0.100 0.000 1.130 156 F CA 0.248 58.290 58.000 0.070 0.000 0.936 156 F CB 0.825 39.847 39.000 0.037 0.000 1.219 156 F HN 0.321 nan 8.300 nan 0.000 0.445 157 G N 4.996 113.513 108.800 -0.472 0.000 2.601 157 G HA2 -0.362 3.599 3.960 0.001 0.000 0.252 157 G HA3 -0.362 3.599 3.960 0.001 0.000 0.252 157 G C -0.046 174.875 174.900 0.034 0.000 1.294 157 G CA 0.535 45.495 45.100 -0.234 0.000 0.912 157 G HN 0.961 nan 8.290 nan 0.000 0.574 158 D N -0.172 120.290 120.400 0.104 0.000 2.398 158 D HA 0.361 5.001 4.640 0.001 0.000 0.210 158 D C 1.210 177.713 176.300 0.338 0.000 1.094 158 D CA 1.377 55.489 54.000 0.186 0.000 0.839 158 D CB 0.238 41.093 40.800 0.091 0.000 0.963 158 D HN 0.831 nan 8.370 nan 0.000 0.506 159 T N -2.682 112.013 114.554 0.234 0.000 2.907 159 T HA 0.629 4.980 4.350 0.001 0.000 0.292 159 T C -2.884 171.665 174.700 -0.251 0.000 1.043 159 T CA -2.187 59.904 62.100 -0.015 0.000 1.003 159 T CB 1.771 70.650 68.868 0.018 0.000 1.084 159 T HN -0.296 nan 8.240 nan 0.000 0.483 160 P HA 0.275 nan 4.420 nan 0.000 0.266 160 P C 0.037 177.322 177.300 -0.024 0.000 1.195 160 P CA 0.044 62.944 63.100 -0.334 0.000 0.768 160 P CB 0.416 32.021 31.700 -0.159 0.000 0.838 161 T N -0.919 113.686 114.554 0.085 0.000 2.858 161 T HA 0.384 4.734 4.350 0.001 0.000 0.285 161 T C 1.105 175.879 174.700 0.124 0.000 1.052 161 T CA -0.824 61.334 62.100 0.097 0.000 1.009 161 T CB 0.402 69.334 68.868 0.106 0.000 1.241 161 T HN 0.148 nan 8.240 nan 0.000 0.542 162 L N -0.198 121.084 121.223 0.099 0.000 2.265 162 L HA 0.241 4.582 4.340 0.001 0.000 0.215 162 L C 2.697 179.709 176.870 0.237 0.000 1.117 162 L CA 1.789 56.728 54.840 0.164 0.000 0.782 162 L CB -1.862 40.294 42.059 0.163 0.000 0.914 162 L HN 0.795 nan 8.230 nan 0.000 0.441 163 A N 0.372 123.278 122.820 0.142 0.000 1.908 163 A HA -0.222 4.099 4.320 0.001 0.000 0.218 163 A C 2.018 179.783 177.584 0.301 0.000 1.181 163 A CA 1.997 54.138 52.037 0.173 0.000 0.627 163 A CB -0.834 18.253 19.000 0.145 0.000 0.818 163 A HN 0.591 nan 8.150 nan 0.000 0.445 164 D N -0.410 120.166 120.400 0.293 0.000 2.178 164 D HA -0.109 4.531 4.640 0.001 0.000 0.202 164 D C 1.983 178.503 176.300 0.367 0.000 0.974 164 D CA 1.344 55.539 54.000 0.326 0.000 0.841 164 D CB -0.529 40.489 40.800 0.363 0.000 0.953 164 D HN 0.478 nan 8.370 nan 0.000 0.478 165 C N 0.321 119.801 119.300 0.301 0.000 2.422 165 C HA -0.139 4.321 4.460 0.001 0.000 0.279 165 C C 2.550 177.598 174.990 0.096 0.000 1.305 165 C CA 0.272 59.373 59.018 0.138 0.000 1.757 165 C CB -1.366 26.406 27.740 0.054 0.000 1.962 165 C HN 0.385 nan 8.230 nan 0.000 0.499 166 Y N -0.284 120.044 120.300 0.046 0.000 2.314 166 Y HA -0.008 4.543 4.550 0.001 0.000 0.294 166 Y C 2.344 178.257 175.900 0.023 0.000 1.119 166 Y CA 0.538 58.656 58.100 0.029 0.000 1.179 166 Y CB -0.338 38.168 38.460 0.076 0.000 1.025 166 Y HN 0.157 nan 8.280 nan 0.000 0.541 167 L N -0.597 120.743 121.223 0.195 0.000 2.027 167 L HA -0.137 4.204 4.340 0.001 0.000 0.206 167 L C 2.114 178.991 176.870 0.010 0.000 1.074 167 L CA 1.370 56.209 54.840 -0.001 0.000 0.745 167 L CB -0.760 41.205 42.059 -0.156 0.000 0.898 167 L HN 0.001 nan 8.230 nan 0.000 0.433 168 V N 0.560 120.503 119.914 0.048 0.000 2.287 168 V HA -0.195 3.926 4.120 0.001 0.000 0.248 168 V C -0.129 175.950 176.094 -0.024 0.000 1.053 168 V CA 2.346 64.671 62.300 0.041 0.000 1.027 168 V CB -1.765 30.161 31.823 0.172 0.000 0.646 168 V HN 0.378 nan 8.190 nan 0.000 0.447 169 P HA -0.160 nan 4.420 nan 0.000 0.218 169 P C 1.628 178.976 177.300 0.080 0.000 1.149 169 P CA 1.143 64.143 63.100 -0.166 0.000 0.817 169 P CB 0.030 31.551 31.700 -0.298 0.000 0.785 170 Q N -0.155 119.712 119.800 0.113 0.000 2.119 170 Q HA -0.087 4.253 4.340 0.001 0.000 0.201 170 Q C 1.877 178.046 176.000 0.282 0.000 0.972 170 Q CA 1.415 57.342 55.803 0.207 0.000 0.847 170 Q CB -1.250 27.645 28.738 0.262 0.000 0.903 170 Q HN 0.006 nan 8.270 nan 0.000 0.433 171 V N 0.701 120.786 119.914 0.284 0.000 2.427 171 V HA -0.210 3.911 4.120 0.001 0.000 0.248 171 V C 2.233 178.445 176.094 0.197 0.000 1.051 171 V CA 1.946 64.415 62.300 0.282 0.000 1.048 171 V CB -0.655 31.246 31.823 0.129 0.000 0.666 171 V HN 0.415 nan 8.190 nan 0.000 0.456 172 E N 0.590 120.891 120.200 0.169 0.000 2.077 172 E HA -0.217 4.134 4.350 0.001 0.000 0.193 172 E C 2.407 179.068 176.600 0.101 0.000 0.989 172 E CA 1.828 58.315 56.400 0.144 0.000 0.800 172 E CB -0.559 29.262 29.700 0.202 0.000 0.746 172 E HN 0.462 nan 8.360 nan 0.000 0.452 173 S N -0.754 115.023 115.700 0.128 0.000 2.368 173 S HA -0.115 4.356 4.470 0.001 0.000 0.225 173 S C 2.050 176.751 174.600 0.167 0.000 1.030 173 S CA 1.390 59.664 58.200 0.124 0.000 0.999 173 S CB -0.613 62.722 63.200 0.225 0.000 0.844 173 S HN 0.462 nan 8.310 nan 0.000 0.459 174 A N 1.819 124.738 122.820 0.165 0.000 1.917 174 A HA -0.143 4.178 4.320 0.001 0.000 0.219 174 A C 2.273 179.944 177.584 0.144 0.000 1.182 174 A CA 1.639 53.767 52.037 0.152 0.000 0.633 174 A CB -0.682 18.406 19.000 0.146 0.000 0.819 174 A HN 0.622 nan 8.150 nan 0.000 0.448 175 R N -1.325 119.241 120.500 0.110 0.000 2.081 175 R HA -0.099 4.242 4.340 0.001 0.000 0.235 175 R C 2.519 178.825 176.300 0.010 0.000 1.131 175 R CA 1.178 57.320 56.100 0.071 0.000 0.960 175 R CB -0.332 30.008 30.300 0.066 0.000 0.856 175 R HN 0.450 nan 8.270 nan 0.000 0.436 176 R N 0.596 121.050 120.500 -0.077 0.000 2.091 176 R HA -0.134 4.207 4.340 0.001 0.000 0.238 176 R C 1.078 177.193 176.300 -0.309 0.000 1.136 176 R CA 1.563 57.507 56.100 -0.260 0.000 0.959 176 R CB -0.160 29.862 30.300 -0.463 0.000 0.856 176 R HN 0.160 nan 8.270 nan 0.000 0.437 177 F N 1.492 121.468 119.950 0.043 0.000 2.692 177 F HA 0.222 4.750 4.527 0.001 0.000 0.303 177 F C 0.556 176.378 175.800 0.037 0.000 1.114 177 F CA 0.044 58.069 58.000 0.042 0.000 1.361 177 F CB -0.058 38.969 39.000 0.044 0.000 1.063 177 F HN 0.082 nan 8.300 nan 0.000 0.550 178 Q N -0.374 119.516 119.800 0.151 0.000 2.468 178 Q HA -0.167 4.174 4.340 0.001 0.000 0.289 178 Q C -0.494 175.574 176.000 0.114 0.000 1.299 178 Q CA 0.046 55.915 55.803 0.111 0.000 0.838 178 Q CB -2.060 26.734 28.738 0.093 0.000 1.195 178 Q HN 0.137 nan 8.270 nan 0.000 0.456 179 V N 1.053 121.046 119.914 0.130 0.000 2.530 179 V HA 0.079 4.199 4.120 0.001 0.000 0.282 179 V C 0.628 176.800 176.094 0.130 0.000 1.048 179 V CA -0.184 62.185 62.300 0.114 0.000 0.997 179 V CB 1.322 33.205 31.823 0.099 0.000 0.987 179 V HN 0.195 nan 8.190 nan 0.000 0.477 180 D N 4.006 124.473 120.400 0.112 0.000 2.412 180 D HA 0.067 4.708 4.640 0.001 0.000 0.257 180 D C 0.613 177.022 176.300 0.181 0.000 1.217 180 D CA 0.395 54.458 54.000 0.105 0.000 0.897 180 D CB 0.735 41.566 40.800 0.052 0.000 1.132 180 D HN 0.480 nan 8.370 nan 0.000 0.493 181 L N 3.112 124.446 121.223 0.186 0.000 2.640 181 L HA 0.035 4.376 4.340 0.001 0.000 0.230 181 L C 2.042 178.984 176.870 0.120 0.000 1.123 181 L CA -0.054 54.964 54.840 0.296 0.000 0.900 181 L CB 0.002 42.226 42.059 0.275 0.000 1.146 181 L HN 0.383 nan 8.230 nan 0.000 0.484 182 T N 0.735 115.295 114.554 0.011 0.000 2.699 182 T HA -0.123 4.228 4.350 0.001 0.000 0.268 182 T C -0.588 174.010 174.700 -0.170 0.000 1.036 182 T CA 1.367 63.434 62.100 -0.055 0.000 1.147 182 T CB -1.007 67.832 68.868 -0.048 0.000 0.862 182 T HN 0.242 nan 8.240 nan 0.000 0.446 183 P HA 0.007 nan 4.420 nan 0.000 0.239 183 P C -0.408 176.498 177.300 -0.657 0.000 1.184 183 P CA 0.783 63.517 63.100 -0.610 0.000 0.760 183 P CB -0.216 30.944 31.700 -0.900 0.000 0.884 184 Y N -1.189 119.135 120.300 0.039 0.000 2.553 184 Y HA 0.277 4.827 4.550 0.001 0.000 0.369 184 Y C -1.481 174.406 175.900 -0.021 0.000 0.964 184 Y CA -2.980 55.126 58.100 0.010 0.000 1.156 184 Y CB 0.108 38.568 38.460 -0.001 0.000 1.218 184 Y HN 0.049 nan 8.280 nan 0.000 0.630 185 P HA -0.149 nan 4.420 nan 0.000 0.218 185 P C 1.384 178.698 177.300 0.023 0.000 1.149 185 P CA 1.334 64.451 63.100 0.029 0.000 0.817 185 P CB 0.664 32.367 31.700 0.004 0.000 0.785 186 L N -0.982 120.263 121.223 0.037 0.000 2.056 186 L HA -0.108 4.233 4.340 0.001 0.000 0.207 186 L C 2.828 179.699 176.870 0.001 0.000 1.078 186 L CA 1.212 56.065 54.840 0.021 0.000 0.749 186 L CB -0.817 41.267 42.059 0.042 0.000 0.901 186 L HN -0.154 nan 8.230 nan 0.000 0.433 187 I N -0.404 120.157 120.570 -0.015 0.000 2.226 187 I HA -0.301 3.870 4.170 0.001 0.000 0.245 187 I C 2.792 178.841 176.117 -0.113 0.000 1.100 187 I CA 1.327 62.542 61.300 -0.142 0.000 1.374 187 I CB -0.267 37.495 38.000 -0.395 0.000 1.057 187 I HN 0.200 nan 8.210 nan 0.000 0.413 188 R N 0.494 120.968 120.500 -0.043 0.000 2.096 188 R HA -0.132 4.208 4.340 0.001 0.000 0.235 188 R C 2.402 178.681 176.300 -0.035 0.000 1.127 188 R CA 1.419 57.506 56.100 -0.022 0.000 0.968 188 R CB -0.400 29.911 30.300 0.018 0.000 0.861 188 R HN 0.378 nan 8.270 nan 0.000 0.440 189 A N 0.551 123.348 122.820 -0.039 0.000 1.930 189 A HA -0.085 4.236 4.320 0.001 0.000 0.217 189 A C 2.318 179.851 177.584 -0.085 0.000 1.175 189 A CA 1.119 53.121 52.037 -0.057 0.000 0.627 189 A CB -0.377 18.590 19.000 -0.056 0.000 0.815 189 A HN 0.102 nan 8.150 nan 0.000 0.443 190 V N 0.556 120.425 119.914 -0.074 0.000 2.295 190 V HA -0.270 3.851 4.120 0.001 0.000 0.246 190 V C 2.354 178.400 176.094 -0.081 0.000 1.049 190 V CA 2.516 64.774 62.300 -0.069 0.000 1.024 190 V CB -0.808 31.013 31.823 -0.002 0.000 0.648 190 V HN 0.739 nan 8.190 nan 0.000 0.447 191 D N 0.231 120.582 120.400 -0.081 0.000 2.104 191 D HA -0.171 4.470 4.640 0.001 0.000 0.194 191 D C 2.106 178.359 176.300 -0.078 0.000 0.994 191 D CA 1.625 55.579 54.000 -0.076 0.000 0.830 191 D CB -0.172 40.600 40.800 -0.047 0.000 0.959 191 D HN 0.372 nan 8.370 nan 0.000 0.452 192 A N 0.433 123.216 122.820 -0.062 0.000 1.902 192 A HA 0.021 4.342 4.320 0.001 0.000 0.217 192 A C 2.394 179.934 177.584 -0.074 0.000 1.181 192 A CA 2.287 54.292 52.037 -0.052 0.000 0.623 192 A CB -1.154 17.821 19.000 -0.042 0.000 0.818 192 A HN 0.342 nan 8.150 nan 0.000 0.443 193 A N -0.935 121.819 122.820 -0.110 0.000 1.877 193 A HA -0.184 4.136 4.320 0.001 0.000 0.216 193 A C 2.311 179.854 177.584 -0.067 0.000 1.186 193 A CA 1.722 53.682 52.037 -0.129 0.000 0.620 193 A CB -1.325 17.491 19.000 -0.307 0.000 0.822 193 A HN 0.613 nan 8.150 nan 0.000 0.443 194 C N -0.924 118.271 119.300 -0.175 0.000 2.425 194 C HA 0.011 4.471 4.460 0.001 0.000 0.277 194 C C 2.879 177.621 174.990 -0.413 0.000 1.280 194 C CA 0.538 59.194 59.018 -0.603 0.000 1.744 194 C CB -1.641 25.381 27.740 -1.198 0.000 1.989 194 C HN 0.714 nan 8.230 nan 0.000 0.491 195 G N 0.068 108.766 108.800 -0.170 0.000 2.535 195 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 195 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 195 G C 1.433 176.351 174.900 0.030 0.000 1.122 195 G CA 0.391 45.484 45.100 -0.012 0.000 0.769 195 G HN 0.716 nan 8.290 nan 0.000 0.549 196 E N -0.599 119.609 120.200 0.013 0.000 2.435 196 E HA 0.143 4.494 4.350 0.001 0.000 0.195 196 E C 0.360 177.009 176.600 0.082 0.000 1.029 196 E CA -0.182 56.243 56.400 0.043 0.000 0.865 196 E CB 0.140 29.858 29.700 0.030 0.000 0.833 196 E HN 0.352 nan 8.360 nan 0.000 0.510 197 L N 1.017 122.312 121.223 0.120 0.000 2.307 197 L HA 0.132 4.473 4.340 0.001 0.000 0.282 197 L C 0.988 177.984 176.870 0.210 0.000 1.051 197 L CA -0.492 54.460 54.840 0.187 0.000 0.804 197 L CB 1.169 43.398 42.059 0.284 0.000 1.197 197 L HN -0.111 nan 8.230 nan 0.000 0.431 198 D N 2.340 122.828 120.400 0.147 0.000 2.123 198 D HA -0.207 4.433 4.640 0.001 0.000 0.196 198 D C 1.946 178.320 176.300 0.123 0.000 0.992 198 D CA 1.900 55.967 54.000 0.112 0.000 0.833 198 D CB 0.424 41.266 40.800 0.070 0.000 0.954 198 D HN 0.690 nan 8.370 nan 0.000 0.455 199 A N -0.871 122.028 122.820 0.131 0.000 1.933 199 A HA -0.103 4.218 4.320 0.001 0.000 0.218 199 A C 2.082 179.682 177.584 0.026 0.000 1.175 199 A CA 1.075 53.141 52.037 0.048 0.000 0.628 199 A CB -0.999 17.989 19.000 -0.019 0.000 0.814 199 A HN 0.343 nan 8.150 nan 0.000 0.444 200 F N -0.450 119.546 119.950 0.078 0.000 2.163 200 F HA -0.043 4.485 4.527 0.001 0.000 0.297 200 F C 2.588 178.455 175.800 0.112 0.000 1.094 200 F CA 1.414 59.481 58.000 0.111 0.000 1.290 200 F CB -0.246 38.820 39.000 0.110 0.000 1.017 200 F HN 0.060 nan 8.300 nan 0.000 0.483 201 R N 0.183 120.844 120.500 0.267 0.000 2.091 201 R HA -0.151 4.190 4.340 0.001 0.000 0.238 201 R C 2.194 178.554 176.300 0.099 0.000 1.136 201 R CA 1.498 57.692 56.100 0.157 0.000 0.959 201 R CB -0.408 29.959 30.300 0.112 0.000 0.856 201 R HN 0.247 nan 8.270 nan 0.000 0.437 202 R N -0.139 120.411 120.500 0.084 0.000 2.189 202 R HA -0.015 4.326 4.340 0.001 0.000 0.223 202 R C 1.940 178.273 176.300 0.055 0.000 1.092 202 R CA 1.063 57.190 56.100 0.046 0.000 0.989 202 R CB -0.019 30.301 30.300 0.034 0.000 0.876 202 R HN 0.205 nan 8.270 nan 0.000 0.457 203 A N 0.953 123.823 122.820 0.084 0.000 2.178 203 A HA 0.295 4.616 4.320 0.001 0.000 0.211 203 A C 0.985 178.556 177.584 -0.022 0.000 1.157 203 A CA 0.171 52.267 52.037 0.100 0.000 0.780 203 A CB 0.146 19.226 19.000 0.133 0.000 0.828 203 A HN 0.273 nan 8.150 nan 0.000 0.476 204 A N 0.663 123.447 122.820 -0.060 0.000 2.498 204 A HA 0.449 4.770 4.320 0.001 0.000 0.239 204 A C -0.942 176.502 177.584 -0.233 0.000 1.068 204 A CA -0.775 51.097 52.037 -0.275 0.000 0.766 204 A CB -0.045 18.930 19.000 -0.041 0.000 1.003 204 A HN 0.173 nan 8.150 nan 0.000 0.497 205 P HA -0.258 nan 4.420 nan 0.000 0.216 205 P C 1.534 178.951 177.300 0.194 0.000 1.157 205 P CA 2.676 65.767 63.100 -0.015 0.000 0.880 205 P CB 0.099 31.754 31.700 -0.075 0.000 0.791 206 A N -0.790 122.102 122.820 0.119 0.000 2.172 206 A HA 0.041 4.361 4.320 0.001 0.000 0.216 206 A C 2.071 179.627 177.584 -0.047 0.000 1.154 206 A CA 1.585 53.662 52.037 0.065 0.000 0.701 206 A CB -1.226 17.805 19.000 0.051 0.000 0.789 206 A HN 0.226 nan 8.150 nan 0.000 0.465 207 A N -1.273 121.519 122.820 -0.047 0.000 2.275 207 A HA 0.261 4.582 4.320 0.001 0.000 0.212 207 A C 0.760 178.261 177.584 -0.138 0.000 1.201 207 A CA -0.083 51.906 52.037 -0.080 0.000 0.843 207 A CB 0.017 18.990 19.000 -0.045 0.000 0.873 207 A HN 0.414 nan 8.150 nan 0.000 0.492 208 Q N -0.283 119.421 119.800 -0.160 0.000 2.260 208 Q HA 0.269 4.609 4.340 0.001 0.000 0.242 208 Q C -1.872 173.874 176.000 -0.422 0.000 0.932 208 Q CA -2.452 53.170 55.803 -0.300 0.000 0.891 208 Q CB 0.375 29.016 28.738 -0.161 0.000 1.222 208 Q HN 0.061 nan 8.270 nan 0.000 0.453 209 P HA -0.161 nan 4.420 nan 0.000 0.218 209 P C 0.397 177.481 177.300 -0.361 0.000 1.148 209 P CA 1.419 64.257 63.100 -0.438 0.000 0.822 209 P CB 0.257 31.673 31.700 -0.474 0.000 0.784 210 D N -1.304 118.871 120.400 -0.375 0.000 2.328 210 D HA -0.005 4.636 4.640 0.001 0.000 0.221 210 D C 0.277 176.089 176.300 -0.812 0.000 1.072 210 D CA 0.028 53.830 54.000 -0.331 0.000 0.850 210 D CB -0.588 40.184 40.800 -0.046 0.000 0.922 210 D HN 0.148 nan 8.370 nan 0.000 0.516 211 S N -0.176 114.936 115.700 -0.979 0.000 2.589 211 S HA 0.506 4.977 4.470 0.001 0.000 0.265 211 S C 0.771 174.657 174.600 -1.190 0.000 1.342 211 S CA -0.461 56.709 58.200 -1.716 0.000 1.005 211 S CB 1.297 63.916 63.200 -0.969 0.000 0.909 211 S HN 0.366 nan 8.310 nan 0.000 0.555 212 A N 0.000 122.052 122.820 -1.279 0.000 2.254 212 A HA 0.000 4.321 4.320 0.001 0.000 0.244 212 A CA 0.000 51.705 52.037 -0.554 0.000 0.836 212 A CB 0.000 18.821 19.000 -0.298 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486