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 1m7p_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.260 176.300 -0.067 0.000 0.893 3 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 3 R CB 0.000 30.331 30.300 0.051 0.000 0.687 4 K N 2.247 122.657 120.400 0.016 0.000 2.297 4 K HA 0.238 4.560 4.320 0.003 0.000 0.286 4 K C -0.421 176.269 176.600 0.150 0.000 1.053 4 K CA -0.357 55.944 56.287 0.024 0.000 0.940 4 K CB 0.471 33.031 32.500 0.099 0.000 1.019 4 K HN 0.271 nan 8.250 nan 0.000 0.475 5 Y N 1.557 121.905 120.300 0.080 0.000 2.426 5 Y HA 0.056 4.608 4.550 0.003 0.000 0.344 5 Y C 0.046 176.033 175.900 0.145 0.000 1.256 5 Y CA -0.316 57.833 58.100 0.080 0.000 1.451 5 Y CB 0.221 38.695 38.460 0.024 0.000 1.342 5 Y HN 0.402 nan 8.280 nan 0.000 0.600 6 F N 1.363 121.407 119.950 0.156 0.000 2.539 6 F HA 0.590 5.119 4.527 0.003 0.000 0.328 6 F C -1.513 174.327 175.800 0.067 0.000 1.148 6 F CA -0.895 57.155 58.000 0.083 0.000 0.940 6 F CB 0.958 40.006 39.000 0.080 0.000 1.194 6 F HN 0.074 nan 8.300 nan 0.000 0.438 7 V N 5.693 125.451 119.914 -0.261 0.000 2.444 7 V HA 0.819 4.941 4.120 0.003 0.000 0.294 7 V C -0.390 175.664 176.094 -0.066 0.000 1.022 7 V CA -0.602 61.700 62.300 0.003 0.000 0.850 7 V CB 1.312 33.131 31.823 -0.007 0.000 0.992 7 V HN 0.926 nan 8.190 nan 0.000 0.426 8 A N 3.992 126.930 122.820 0.198 0.000 2.342 8 A HA 0.937 5.259 4.320 0.003 0.000 0.323 8 A C -0.069 177.682 177.584 0.279 0.000 1.125 8 A CA -0.443 51.737 52.037 0.238 0.000 0.785 8 A CB 1.567 20.855 19.000 0.481 0.000 1.221 8 A HN 1.276 nan 8.150 nan 0.000 0.463 9 A N 2.385 125.281 122.820 0.126 0.000 2.256 9 A HA 0.569 4.890 4.320 0.003 0.000 0.317 9 A C -0.254 177.275 177.584 -0.092 0.000 1.318 9 A CA -0.590 51.345 52.037 -0.171 0.000 0.894 9 A CB -0.067 18.569 19.000 -0.606 0.000 1.165 9 A HN 0.759 nan 8.150 nan 0.000 0.525 10 N N 2.979 121.676 118.700 -0.005 0.000 2.527 10 N HA 0.157 4.899 4.740 0.003 0.000 0.236 10 N C 0.054 175.634 175.510 0.116 0.000 0.999 10 N CA -0.703 52.349 53.050 0.004 0.000 0.935 10 N CB 0.202 38.650 38.487 -0.067 0.000 1.132 10 N HN 0.656 nan 8.380 nan 0.000 0.511 11 W N 3.575 124.876 121.300 0.002 0.000 2.825 11 W HA 0.111 4.772 4.660 0.002 0.000 0.243 11 W C 1.019 177.515 176.519 -0.040 0.000 1.293 11 W CA -0.270 57.058 57.345 -0.029 0.000 1.403 11 W CB -0.692 28.763 29.460 -0.008 0.000 1.134 11 W HN 0.550 nan 8.180 nan 0.000 0.666 12 K N -1.075 119.407 120.400 0.136 0.000 1.987 12 K HA -0.354 3.968 4.320 0.003 0.000 0.206 12 K C 0.300 176.926 176.600 0.043 0.000 1.587 12 K CA 1.387 57.678 56.287 0.007 0.000 0.589 12 K CB -1.628 30.848 32.500 -0.040 0.000 0.682 12 K HN 0.028 nan 8.250 nan 0.000 0.876 13 C N 3.604 122.899 119.300 -0.008 0.000 2.484 13 C HA 0.302 4.763 4.460 0.003 0.000 0.494 13 C C -0.607 174.385 174.990 0.003 0.000 1.052 13 C CA -0.336 58.677 59.018 -0.009 0.000 1.307 13 C CB -2.232 25.480 27.740 -0.048 0.000 1.464 13 C HN 0.359 nan 8.230 nan 0.000 0.564 14 N N 1.198 119.923 118.700 0.042 0.000 2.647 14 N HA 0.714 5.456 4.740 0.003 0.000 0.266 14 N C -0.444 175.072 175.510 0.011 0.000 1.373 14 N CA 0.370 53.417 53.050 -0.004 0.000 0.807 14 N CB 2.005 40.455 38.487 -0.061 0.000 1.513 14 N HN 0.769 nan 8.380 nan 0.000 0.505 15 G N -0.133 108.618 108.800 -0.081 0.000 2.629 15 G HA2 0.092 4.053 3.960 0.003 0.000 0.686 15 G HA3 0.092 4.053 3.960 0.003 0.000 0.686 15 G C -0.767 174.087 174.900 -0.077 0.000 1.232 15 G CA -0.354 44.653 45.100 -0.156 0.000 0.803 15 G HN 0.853 nan 8.290 nan 0.000 0.638 16 T N -1.211 113.210 114.554 -0.223 0.000 2.883 16 T HA 0.687 5.039 4.350 0.003 0.000 0.296 16 T C 1.601 176.107 174.700 -0.324 0.000 1.117 16 T CA -0.205 61.779 62.100 -0.193 0.000 1.006 16 T CB 1.608 70.399 68.868 -0.128 0.000 1.191 16 T HN 0.912 nan 8.240 nan 0.000 0.508 17 L N 0.374 121.412 121.223 -0.308 0.000 2.043 17 L HA -0.112 4.229 4.340 0.003 0.000 0.212 17 L C 2.765 179.529 176.870 -0.176 0.000 1.075 17 L CA 1.493 56.106 54.840 -0.378 0.000 0.752 17 L CB -0.494 41.333 42.059 -0.387 0.000 0.891 17 L HN 0.713 nan 8.230 nan 0.000 0.432 18 E N -0.163 119.949 120.200 -0.147 0.000 2.107 18 E HA -0.130 4.221 4.350 0.003 0.000 0.191 18 E C 2.403 178.924 176.600 -0.133 0.000 0.982 18 E CA 1.496 57.833 56.400 -0.105 0.000 0.809 18 E CB -0.188 29.458 29.700 -0.090 0.000 0.756 18 E HN 0.556 nan 8.360 nan 0.000 0.459 19 S N 0.552 116.143 115.700 -0.183 0.000 2.406 19 S HA -0.029 4.443 4.470 0.003 0.000 0.228 19 S C 2.181 176.596 174.600 -0.309 0.000 1.020 19 S CA 0.468 58.530 58.200 -0.231 0.000 0.965 19 S CB -0.419 62.628 63.200 -0.256 0.000 0.798 19 S HN 0.137 nan 8.310 nan 0.000 0.488 20 I N 1.796 122.180 120.570 -0.309 0.000 2.286 20 I HA -0.106 4.066 4.170 0.003 0.000 0.245 20 I C 2.766 178.762 176.117 -0.202 0.000 1.104 20 I CA 1.368 62.474 61.300 -0.322 0.000 1.397 20 I CB -0.276 37.610 38.000 -0.189 0.000 1.072 20 I HN 0.327 nan 8.210 nan 0.000 0.417 21 K N 0.621 120.963 120.400 -0.097 0.000 2.063 21 K HA -0.230 4.091 4.320 0.003 0.000 0.208 21 K C 2.322 178.850 176.600 -0.121 0.000 1.048 21 K CA 1.907 58.145 56.287 -0.082 0.000 0.928 21 K CB -0.104 32.387 32.500 -0.015 0.000 0.713 21 K HN 0.174 nan 8.250 nan 0.000 0.442 22 S N 0.118 115.734 115.700 -0.139 0.000 2.406 22 S HA -0.083 4.388 4.470 0.003 0.000 0.228 22 S C 1.838 176.329 174.600 -0.182 0.000 1.020 22 S CA 0.620 58.741 58.200 -0.131 0.000 0.965 22 S CB -0.150 62.978 63.200 -0.120 0.000 0.798 22 S HN 0.352 nan 8.310 nan 0.000 0.488 23 L N 2.099 123.142 121.223 -0.301 0.000 2.131 23 L HA 0.077 4.419 4.340 0.003 0.000 0.206 23 L C 2.673 179.173 176.870 -0.618 0.000 1.087 23 L CA 2.372 56.921 54.840 -0.485 0.000 0.767 23 L CB -1.250 40.403 42.059 -0.676 0.000 0.917 23 L HN 0.596 nan 8.230 nan 0.000 0.441 24 T N -3.677 110.633 114.554 -0.407 0.000 2.867 24 T HA -0.153 4.199 4.350 0.003 0.000 0.268 24 T C 1.938 176.577 174.700 -0.102 0.000 1.057 24 T CA 1.214 63.144 62.100 -0.284 0.000 1.136 24 T CB -0.587 68.176 68.868 -0.174 0.000 0.874 24 T HN 0.278 nan 8.240 nan 0.000 0.466 25 N N 1.354 120.008 118.700 -0.077 0.000 2.084 25 N HA -0.057 4.685 4.740 0.003 0.000 0.190 25 N C 2.191 177.752 175.510 0.085 0.000 1.030 25 N CA 1.502 54.555 53.050 0.006 0.000 0.849 25 N CB -0.448 38.031 38.487 -0.013 0.000 1.012 25 N HN 0.439 nan 8.380 nan 0.000 0.423 26 S N 0.418 116.172 115.700 0.090 0.000 2.368 26 S HA -0.060 4.412 4.470 0.003 0.000 0.225 26 S C 1.736 176.588 174.600 0.421 0.000 1.030 26 S CA 0.755 59.087 58.200 0.220 0.000 0.999 26 S CB -0.284 63.059 63.200 0.238 0.000 0.844 26 S HN 0.259 nan 8.310 nan 0.000 0.459 27 F N 2.468 122.489 119.950 0.118 0.000 2.146 27 F HA 0.013 4.542 4.527 0.002 0.000 0.298 27 F C 2.202 178.225 175.800 0.371 0.000 1.096 27 F CA 0.285 58.399 58.000 0.191 0.000 1.275 27 F CB -1.235 37.712 39.000 -0.089 0.000 1.008 27 F HN 0.182 nan 8.300 nan 0.000 0.480 28 N N 0.466 119.439 118.700 0.455 0.000 2.364 28 N HA -0.153 4.588 4.740 0.003 0.000 0.183 28 N C 1.328 177.008 175.510 0.282 0.000 1.022 28 N CA 0.775 54.074 53.050 0.416 0.000 0.883 28 N CB -0.770 37.857 38.487 0.234 0.000 0.965 28 N HN 0.488 nan 8.380 nan 0.000 0.438 29 N N 0.091 118.938 118.700 0.246 0.000 2.396 29 N HA -0.076 4.665 4.740 0.003 0.000 0.180 29 N C 0.190 175.798 175.510 0.162 0.000 1.028 29 N CA -0.115 53.034 53.050 0.165 0.000 0.893 29 N CB 0.127 38.699 38.487 0.141 0.000 0.967 29 N HN 0.071 nan 8.380 nan 0.000 0.440 30 L N 1.816 123.183 121.223 0.241 0.000 2.361 30 L HA 0.087 4.429 4.340 0.003 0.000 0.278 30 L C -0.324 176.664 176.870 0.197 0.000 1.113 30 L CA 0.215 55.191 54.840 0.226 0.000 0.849 30 L CB 0.469 42.692 42.059 0.274 0.000 1.155 30 L HN -0.056 nan 8.230 nan 0.000 0.452 31 D N 5.539 126.007 120.400 0.114 0.000 2.295 31 D HA 0.345 4.987 4.640 0.003 0.000 0.248 31 D C -1.007 175.355 176.300 0.103 0.000 1.154 31 D CA 0.203 54.213 54.000 0.017 0.000 0.857 31 D CB 0.346 41.152 40.800 0.009 0.000 1.117 31 D HN 0.354 nan 8.370 nan 0.000 0.468 32 F N 0.797 120.685 119.950 -0.105 0.000 2.678 32 F HA 0.328 4.857 4.527 0.003 0.000 0.308 32 F C -1.257 174.472 175.800 -0.119 0.000 1.118 32 F CA -1.251 56.682 58.000 -0.111 0.000 0.959 32 F CB 1.071 39.986 39.000 -0.142 0.000 1.305 32 F HN -0.051 nan 8.300 nan 0.000 0.443 33 D N 4.190 124.649 120.400 0.098 0.000 2.396 33 D HA 0.342 4.983 4.640 0.003 0.000 0.225 33 D C -1.659 174.704 176.300 0.105 0.000 1.121 33 D CA -2.508 51.492 54.000 0.001 0.000 0.853 33 D CB 1.786 42.593 40.800 0.013 0.000 1.043 33 D HN 0.370 nan 8.370 nan 0.000 0.500 34 P HA -0.142 nan 4.420 nan 0.000 0.226 34 P C 0.989 178.336 177.300 0.078 0.000 1.146 34 P CA 0.658 63.821 63.100 0.105 0.000 0.773 34 P CB 0.233 31.932 31.700 -0.002 0.000 0.772 35 S N -0.533 115.194 115.700 0.044 0.000 2.470 35 S HA 0.053 4.525 4.470 0.003 0.000 0.225 35 S C 1.698 176.326 174.600 0.046 0.000 1.006 35 S CA 0.374 58.598 58.200 0.040 0.000 0.934 35 S CB -0.462 62.749 63.200 0.019 0.000 0.778 35 S HN 0.200 nan 8.310 nan 0.000 0.517 36 K N -0.058 120.373 120.400 0.051 0.000 2.355 36 K HA 0.427 4.749 4.320 0.003 0.000 0.198 36 K C -0.701 175.927 176.600 0.047 0.000 1.039 36 K CA -0.055 56.254 56.287 0.036 0.000 1.075 36 K CB 0.517 33.032 32.500 0.026 0.000 0.870 36 K HN 0.295 nan 8.250 nan 0.000 0.540 37 L N 1.035 122.306 121.223 0.079 0.000 2.543 37 L HA 0.324 4.665 4.340 0.003 0.000 0.265 37 L C -2.116 174.773 176.870 0.032 0.000 0.945 37 L CA -0.509 54.365 54.840 0.056 0.000 0.869 37 L CB 1.988 44.053 42.059 0.010 0.000 1.294 37 L HN -0.132 nan 8.230 nan 0.000 0.405 38 D N 4.011 124.409 120.400 -0.003 0.000 2.249 38 D HA 0.499 5.141 4.640 0.003 0.000 0.246 38 D C -0.854 175.227 176.300 -0.365 0.000 1.114 38 D CA 0.152 54.087 54.000 -0.109 0.000 0.854 38 D CB 2.305 43.087 40.800 -0.029 0.000 1.132 38 D HN 0.300 nan 8.370 nan 0.000 0.461 39 V N 3.224 122.951 119.914 -0.311 0.000 2.447 39 V HA 0.257 4.379 4.120 0.003 0.000 0.292 39 V C -0.001 175.989 176.094 -0.172 0.000 1.021 39 V CA -0.767 61.346 62.300 -0.312 0.000 0.850 39 V CB 1.885 33.460 31.823 -0.414 0.000 1.005 39 V HN 0.236 nan 8.190 nan 0.000 0.426 40 V N 5.364 125.069 119.914 -0.348 0.000 2.555 40 V HA 0.594 4.716 4.120 0.003 0.000 0.302 40 V C -0.183 175.766 176.094 -0.242 0.000 1.038 40 V CA -0.730 61.359 62.300 -0.350 0.000 0.887 40 V CB 2.145 33.568 31.823 -0.665 0.000 0.991 40 V HN 0.550 nan 8.190 nan 0.000 0.434 41 V N 4.461 124.162 119.914 -0.355 0.000 2.513 41 V HA 0.529 4.650 4.120 0.003 0.000 0.299 41 V C -0.904 174.837 176.094 -0.588 0.000 1.035 41 V CA -0.386 61.633 62.300 -0.469 0.000 0.889 41 V CB 1.609 33.089 31.823 -0.571 0.000 0.988 41 V HN 0.719 nan 8.190 nan 0.000 0.440 42 F N 6.477 126.159 119.950 -0.446 0.000 2.443 42 F HA 0.477 5.006 4.527 0.004 0.000 0.369 42 F C -2.081 173.580 175.800 -0.231 0.000 1.090 42 F CA -2.102 55.765 58.000 -0.221 0.000 1.129 42 F CB 1.639 40.577 39.000 -0.102 0.000 1.367 42 F HN 0.330 nan 8.300 nan 0.000 0.465 43 P HA 0.264 nan 4.420 nan 0.000 0.281 43 P C -0.284 177.180 177.300 0.274 0.000 1.281 43 P CA -0.345 62.903 63.100 0.246 0.000 0.811 43 P CB 1.794 33.663 31.700 0.281 0.000 1.154 44 V N 1.049 121.137 119.914 0.291 0.000 2.872 44 V HA -0.074 4.047 4.120 0.003 0.000 0.307 44 V C 2.315 178.465 176.094 0.092 0.000 1.072 44 V CA 1.033 63.394 62.300 0.102 0.000 1.148 44 V CB 0.030 31.812 31.823 -0.068 0.000 0.954 44 V HN 0.799 nan 8.190 nan 0.000 0.490 45 S N 3.272 118.994 115.700 0.037 0.000 2.374 45 S HA -0.184 4.287 4.470 0.003 0.000 0.227 45 S C 1.600 176.243 174.600 0.071 0.000 1.037 45 S CA 1.625 59.860 58.200 0.058 0.000 1.024 45 S CB -0.846 62.353 63.200 -0.002 0.000 0.861 45 S HN 1.085 nan 8.310 nan 0.000 0.456 46 V N -1.000 118.892 119.914 -0.038 0.000 3.305 46 V HA 0.091 4.212 4.120 0.003 0.000 0.269 46 V C 1.620 177.770 176.094 0.093 0.000 1.157 46 V CA 1.389 63.674 62.300 -0.024 0.000 1.157 46 V CB -1.550 30.200 31.823 -0.121 0.000 0.772 46 V HN 0.654 nan 8.190 nan 0.000 0.498 47 H N -2.704 116.445 119.070 0.133 0.000 2.705 47 H HA 0.195 4.753 4.556 0.003 0.000 0.269 47 H C 1.709 177.143 175.328 0.177 0.000 0.998 47 H CA 0.406 56.547 56.048 0.154 0.000 1.193 47 H CB 0.294 30.160 29.762 0.173 0.000 1.485 47 H HN 0.459 nan 8.280 nan 0.000 0.521 48 Y N 2.280 122.693 120.300 0.188 0.000 2.014 48 Y HA -0.355 4.198 4.550 0.003 0.000 0.272 48 Y C 1.993 177.956 175.900 0.105 0.000 1.164 48 Y CA 2.223 60.392 58.100 0.116 0.000 1.114 48 Y CB -0.313 38.187 38.460 0.067 0.000 0.961 48 Y HN 0.100 nan 8.280 nan 0.000 0.489 49 D N -1.410 119.076 120.400 0.143 0.000 2.123 49 D HA -0.229 4.413 4.640 0.003 0.000 0.196 49 D C 2.328 178.635 176.300 0.011 0.000 0.992 49 D CA 1.692 55.724 54.000 0.054 0.000 0.833 49 D CB -0.488 40.407 40.800 0.158 0.000 0.954 49 D HN 0.568 nan 8.370 nan 0.000 0.455 50 H N -0.557 118.513 119.070 -0.001 0.000 2.319 50 H HA -0.104 4.454 4.556 0.003 0.000 0.299 50 H C 1.603 176.893 175.328 -0.063 0.000 1.092 50 H CA 1.893 57.930 56.048 -0.019 0.000 1.302 50 H CB 0.076 29.839 29.762 0.003 0.000 1.373 50 H HN 0.138 nan 8.280 nan 0.000 0.497 51 T N 0.629 115.147 114.554 -0.060 0.000 2.746 51 T HA -0.155 4.197 4.350 0.003 0.000 0.267 51 T C 2.101 176.656 174.700 -0.241 0.000 1.039 51 T CA 1.510 63.528 62.100 -0.136 0.000 1.142 51 T CB -0.227 68.617 68.868 -0.040 0.000 0.866 51 T HN 0.220 nan 8.240 nan 0.000 0.444 52 R N 1.598 121.889 120.500 -0.349 0.000 2.096 52 R HA 0.021 4.363 4.340 0.003 0.000 0.235 52 R C 2.039 178.235 176.300 -0.175 0.000 1.127 52 R CA 1.514 57.419 56.100 -0.325 0.000 0.968 52 R CB -0.249 29.766 30.300 -0.474 0.000 0.861 52 R HN 0.329 nan 8.270 nan 0.000 0.440 53 K N -0.693 119.608 120.400 -0.165 0.000 2.228 53 K HA -0.018 4.303 4.320 0.003 0.000 0.202 53 K C 1.464 177.987 176.600 -0.129 0.000 1.051 53 K CA 0.736 56.952 56.287 -0.118 0.000 0.960 53 K CB 0.033 32.471 32.500 -0.103 0.000 0.743 53 K HN 0.076 nan 8.250 nan 0.000 0.458 54 L N 0.721 121.830 121.223 -0.190 0.000 2.341 54 L HA 0.086 4.427 4.340 0.003 0.000 0.214 54 L C 0.584 177.402 176.870 -0.088 0.000 1.115 54 L CA 0.976 55.714 54.840 -0.170 0.000 0.820 54 L CB -0.128 41.770 42.059 -0.269 0.000 0.944 54 L HN 0.043 nan 8.230 nan 0.000 0.452 55 L N -0.395 120.785 121.223 -0.071 0.000 2.334 55 L HA 0.231 4.573 4.340 0.003 0.000 0.277 55 L C 0.426 177.368 176.870 0.119 0.000 1.075 55 L CA -0.299 54.553 54.840 0.020 0.000 0.804 55 L CB 0.934 42.972 42.059 -0.035 0.000 1.174 55 L HN 0.083 nan 8.230 nan 0.000 0.438 56 Q N 0.524 120.471 119.800 0.245 0.000 2.373 56 Q HA 0.023 4.365 4.340 0.003 0.000 0.255 56 Q C 1.199 177.292 176.000 0.155 0.000 0.980 56 Q CA 0.082 55.981 55.803 0.161 0.000 0.882 56 Q CB 1.049 29.862 28.738 0.126 0.000 1.249 56 Q HN 0.799 nan 8.270 nan 0.000 0.438 57 S N 1.519 117.253 115.700 0.056 0.000 2.488 57 S HA -0.237 4.234 4.470 0.003 0.000 0.246 57 S C 1.357 175.961 174.600 0.007 0.000 0.992 57 S CA 1.489 59.712 58.200 0.038 0.000 0.963 57 S CB -0.273 62.932 63.200 0.009 0.000 0.754 57 S HN 0.707 nan 8.310 nan 0.000 0.519 58 K N 0.014 120.357 120.400 -0.095 0.000 2.283 58 K HA 0.035 4.357 4.320 0.003 0.000 0.202 58 K C -0.259 176.243 176.600 -0.163 0.000 1.048 58 K CA 0.386 56.508 56.287 -0.275 0.000 0.948 58 K CB -0.337 31.743 32.500 -0.700 0.000 0.742 58 K HN 0.382 nan 8.250 nan 0.000 0.458 59 F N 1.994 122.010 119.950 0.110 0.000 2.385 59 F HA 0.252 4.780 4.527 0.003 0.000 0.336 59 F C 0.458 176.297 175.800 0.064 0.000 1.100 59 F CA -0.725 57.371 58.000 0.160 0.000 1.116 59 F CB 1.702 40.790 39.000 0.146 0.000 1.166 59 F HN -0.135 nan 8.300 nan 0.000 0.511 60 S N 0.465 116.301 115.700 0.226 0.000 2.654 60 S HA 0.728 5.200 4.470 0.003 0.000 0.283 60 S C -0.170 174.444 174.600 0.023 0.000 1.180 60 S CA -0.762 57.525 58.200 0.146 0.000 1.021 60 S CB 1.559 64.875 63.200 0.194 0.000 1.018 60 S HN 0.695 nan 8.310 nan 0.000 0.532 61 T N -1.326 113.249 114.554 0.035 0.000 2.906 61 T HA 0.907 5.259 4.350 0.003 0.000 0.295 61 T C -0.180 174.517 174.700 -0.006 0.000 1.075 61 T CA -0.791 61.260 62.100 -0.082 0.000 1.005 61 T CB 1.848 70.677 68.868 -0.066 0.000 1.136 61 T HN 0.865 nan 8.240 nan 0.000 0.498 62 G N 0.222 108.920 108.800 -0.171 0.000 2.550 62 G HA2 0.626 4.587 3.960 0.003 0.000 0.293 62 G HA3 0.626 4.587 3.960 0.003 0.000 0.293 62 G C -1.381 173.616 174.900 0.162 0.000 1.402 62 G CA -0.880 44.181 45.100 -0.066 0.000 0.784 62 G HN 1.225 nan 8.290 nan 0.000 0.482 63 I N -2.383 118.356 120.570 0.282 0.000 2.750 63 I HA 0.519 4.691 4.170 0.003 0.000 0.308 63 I C 0.713 177.024 176.117 0.323 0.000 1.016 63 I CA -1.078 60.379 61.300 0.262 0.000 1.098 63 I CB 2.288 40.312 38.000 0.041 0.000 1.279 63 I HN 0.531 nan 8.210 nan 0.000 0.454 64 Q N 1.866 121.766 119.800 0.166 0.000 2.488 64 Q HA 0.136 4.477 4.340 0.003 0.000 0.211 64 Q C -0.068 175.907 176.000 -0.042 0.000 0.967 64 Q CA 0.587 56.396 55.803 0.009 0.000 0.926 64 Q CB -0.020 28.694 28.738 -0.041 0.000 0.992 64 Q HN 0.695 nan 8.270 nan 0.000 0.506 65 N N -0.645 118.046 118.700 -0.015 0.000 3.049 65 N HA 0.212 4.954 4.740 0.003 0.000 0.244 65 N C -1.818 173.671 175.510 -0.034 0.000 1.203 65 N CA -0.250 52.775 53.050 -0.042 0.000 0.945 65 N CB 2.076 40.515 38.487 -0.081 0.000 1.616 65 N HN -0.071 nan 8.380 nan 0.000 0.505 66 V N -0.434 119.456 119.914 -0.040 0.000 3.040 66 V HA 0.700 4.822 4.120 0.003 0.000 0.312 66 V C 0.248 176.308 176.094 -0.057 0.000 1.115 66 V CA -0.706 61.568 62.300 -0.044 0.000 0.998 66 V CB 1.258 33.056 31.823 -0.042 0.000 1.042 66 V HN 0.655 nan 8.190 nan 0.000 0.433 67 S N 1.033 116.702 115.700 -0.052 0.000 2.603 67 S HA 0.332 4.804 4.470 0.003 0.000 0.268 67 S C 0.954 175.459 174.600 -0.159 0.000 1.317 67 S CA 0.126 58.289 58.200 -0.062 0.000 1.012 67 S CB 1.035 64.239 63.200 0.008 0.000 0.926 67 S HN 1.083 nan 8.310 nan 0.000 0.539 68 K N 1.547 121.752 120.400 -0.325 0.000 2.426 68 K HA 0.143 4.465 4.320 0.003 0.000 0.193 68 K C -0.425 175.823 176.600 -0.588 0.000 1.028 68 K CA 0.208 56.219 56.287 -0.461 0.000 1.047 68 K CB -0.107 32.051 32.500 -0.570 0.000 0.821 68 K HN 0.447 nan 8.250 nan 0.000 0.513 69 F N 1.128 120.905 119.950 -0.289 0.000 2.457 69 F HA 0.485 5.011 4.527 -0.002 0.000 0.330 69 F C 1.522 177.133 175.800 -0.315 0.000 1.069 69 F CA -0.763 56.970 58.000 -0.446 0.000 1.009 69 F CB 0.708 39.021 39.000 -1.144 0.000 1.276 69 F HN -0.044 nan 8.300 nan 0.000 0.492 70 G N -0.246 108.544 108.800 -0.017 0.000 2.829 70 G HA2 0.192 4.154 3.960 0.003 0.000 0.173 70 G HA3 0.192 4.154 3.960 0.003 0.000 0.173 70 G C -0.696 174.233 174.900 0.048 0.000 1.476 70 G CA -0.861 44.246 45.100 0.012 0.000 1.072 70 G HN 0.636 nan 8.290 nan 0.000 0.577 71 N N -0.505 118.246 118.700 0.087 0.000 2.503 71 N HA 0.488 5.230 4.740 0.003 0.000 0.267 71 N C 0.312 175.949 175.510 0.211 0.000 1.214 71 N CA 0.737 53.858 53.050 0.119 0.000 0.959 71 N CB 1.061 39.592 38.487 0.073 0.000 1.142 71 N HN 0.907 nan 8.380 nan 0.000 0.455 72 G N -0.593 108.336 108.800 0.215 0.000 2.320 72 G HA2 -0.129 3.832 3.960 0.003 0.000 0.274 72 G HA3 -0.129 3.832 3.960 0.003 0.000 0.274 72 G C -1.197 173.710 174.900 0.011 0.000 1.324 72 G CA -0.862 44.329 45.100 0.151 0.000 0.957 72 G HN 0.375 nan 8.290 nan 0.000 0.481 73 S N 0.953 116.455 115.700 -0.330 0.000 4.051 73 S HA 0.391 4.863 4.470 0.003 0.000 0.215 73 S C -0.935 173.158 174.600 -0.845 0.000 1.289 73 S CA 0.308 58.222 58.200 -0.476 0.000 0.907 73 S CB -0.797 62.143 63.200 -0.433 0.000 1.603 73 S HN 0.431 nan 8.310 nan 0.000 0.453 74 Y N -0.056 120.167 120.300 -0.129 0.000 2.477 74 Y HA 0.200 4.750 4.550 -0.000 0.000 0.340 74 Y C 0.725 176.578 175.900 -0.079 0.000 0.987 74 Y CA -1.064 56.940 58.100 -0.160 0.000 1.127 74 Y CB -0.367 37.969 38.460 -0.205 0.000 1.139 74 Y HN 0.146 nan 8.280 nan 0.000 0.637 75 T N 1.410 115.968 114.554 0.005 0.000 2.777 75 T HA 0.180 4.532 4.350 0.003 0.000 0.273 75 T C 1.325 176.043 174.700 0.030 0.000 1.016 75 T CA 2.170 64.276 62.100 0.009 0.000 1.156 75 T CB 0.064 68.922 68.868 -0.017 0.000 1.019 75 T HN 1.067 nan 8.240 nan 0.000 0.503 76 G N 2.817 111.631 108.800 0.023 0.000 2.217 76 G HA2 -0.200 3.761 3.960 0.003 0.000 0.246 76 G HA3 -0.200 3.761 3.960 0.003 0.000 0.246 76 G C 0.004 174.913 174.900 0.015 0.000 0.990 76 G CA -0.201 44.906 45.100 0.011 0.000 0.627 76 G HN 0.647 nan 8.290 nan 0.000 0.522 77 E N -0.094 120.136 120.200 0.051 0.000 2.283 77 E HA 0.615 4.966 4.350 0.003 0.000 0.271 77 E C -0.113 176.506 176.600 0.032 0.000 1.031 77 E CA -0.538 55.894 56.400 0.052 0.000 0.868 77 E CB 2.131 31.898 29.700 0.112 0.000 1.094 77 E HN 0.249 nan 8.360 nan 0.000 0.401 78 V N 1.983 121.902 119.914 0.007 0.000 2.378 78 V HA 0.210 4.332 4.120 0.003 0.000 0.288 78 V C 0.213 176.299 176.094 -0.013 0.000 1.016 78 V CA -0.736 61.559 62.300 -0.009 0.000 0.840 78 V CB 1.427 33.231 31.823 -0.032 0.000 0.994 78 V HN 0.716 nan 8.190 nan 0.000 0.431 79 S N 3.905 119.600 115.700 -0.008 0.000 2.632 79 S HA 0.630 5.102 4.470 0.003 0.000 0.271 79 S C 1.332 175.914 174.600 -0.031 0.000 1.260 79 S CA 0.051 58.241 58.200 -0.017 0.000 1.010 79 S CB 1.852 65.052 63.200 -0.000 0.000 0.965 79 S HN 1.038 nan 8.310 nan 0.000 0.534 80 A N 1.263 124.061 122.820 -0.037 0.000 1.940 80 A HA -0.083 4.239 4.320 0.003 0.000 0.219 80 A C 1.919 179.483 177.584 -0.034 0.000 1.176 80 A CA 1.809 53.822 52.037 -0.040 0.000 0.631 80 A CB -1.111 17.863 19.000 -0.043 0.000 0.814 80 A HN 0.899 nan 8.150 nan 0.000 0.446 81 E N 0.056 120.242 120.200 -0.023 0.000 2.077 81 E HA -0.107 4.245 4.350 0.003 0.000 0.193 81 E C 1.760 178.350 176.600 -0.017 0.000 0.989 81 E CA 1.164 57.556 56.400 -0.015 0.000 0.800 81 E CB -0.331 29.368 29.700 -0.002 0.000 0.746 81 E HN 0.704 nan 8.360 nan 0.000 0.452 82 I N 0.390 120.948 120.570 -0.019 0.000 2.353 82 I HA -0.212 3.960 4.170 0.003 0.000 0.248 82 I C 2.205 178.294 176.117 -0.047 0.000 1.119 82 I CA 0.830 62.116 61.300 -0.023 0.000 1.417 82 I CB -0.231 37.758 38.000 -0.018 0.000 1.078 82 I HN 0.113 nan 8.210 nan 0.000 0.421 83 A N 0.781 123.564 122.820 -0.062 0.000 1.898 83 A HA -0.245 4.077 4.320 0.003 0.000 0.216 83 A C 2.388 179.927 177.584 -0.076 0.000 1.181 83 A CA 1.699 53.678 52.037 -0.096 0.000 0.620 83 A CB -0.468 18.477 19.000 -0.092 0.000 0.819 83 A HN 0.321 nan 8.150 nan 0.000 0.442 84 K N -0.238 120.132 120.400 -0.050 0.000 2.057 84 K HA -0.252 4.070 4.320 0.003 0.000 0.207 84 K C 1.693 178.278 176.600 -0.024 0.000 1.049 84 K CA 1.963 58.228 56.287 -0.037 0.000 0.931 84 K CB -0.299 32.184 32.500 -0.029 0.000 0.714 84 K HN 0.438 nan 8.250 nan 0.000 0.440 85 D N -0.181 120.207 120.400 -0.020 0.000 2.263 85 D HA -0.141 4.501 4.640 0.003 0.000 0.208 85 D C 1.298 177.598 176.300 -0.001 0.000 0.971 85 D CA 0.677 54.672 54.000 -0.007 0.000 0.867 85 D CB 0.190 40.988 40.800 -0.004 0.000 0.929 85 D HN 0.138 nan 8.370 nan 0.000 0.492 86 L N 0.190 121.406 121.223 -0.013 0.000 2.607 86 L HA 0.283 4.625 4.340 0.003 0.000 0.228 86 L C 0.235 177.124 176.870 0.032 0.000 1.123 86 L CA 0.391 55.236 54.840 0.009 0.000 0.890 86 L CB -1.046 40.995 42.059 -0.030 0.000 1.103 86 L HN 0.084 nan 8.230 nan 0.000 0.468 87 N N -0.494 118.211 118.700 0.009 0.000 2.754 87 N HA -0.215 4.527 4.740 0.003 0.000 0.248 87 N C -0.091 175.440 175.510 0.035 0.000 1.093 87 N CA 0.104 53.167 53.050 0.022 0.000 0.699 87 N CB -1.043 37.471 38.487 0.046 0.000 1.016 87 N HN 0.234 nan 8.380 nan 0.000 0.552 88 I N 0.880 121.429 120.570 -0.035 0.000 2.517 88 I HA -0.047 4.125 4.170 0.003 0.000 0.285 88 I C 1.703 177.801 176.117 -0.033 0.000 1.106 88 I CA 0.424 61.681 61.300 -0.071 0.000 1.402 88 I CB 0.953 38.786 38.000 -0.278 0.000 1.399 88 I HN 0.296 nan 8.210 nan 0.000 0.535 89 E N 5.633 125.842 120.200 0.015 0.000 2.051 89 E HA -0.080 4.271 4.350 0.003 0.000 0.189 89 E C -0.407 176.044 176.600 -0.248 0.000 0.979 89 E CA 1.013 57.342 56.400 -0.118 0.000 0.803 89 E CB 0.349 30.003 29.700 -0.077 0.000 0.761 89 E HN 0.526 nan 8.360 nan 0.000 0.451 90 Y N -0.419 119.911 120.300 0.049 0.000 2.509 90 Y HA 0.411 4.962 4.550 0.002 0.000 0.341 90 Y C -0.367 175.682 175.900 0.249 0.000 1.038 90 Y CA -1.194 56.999 58.100 0.155 0.000 1.089 90 Y CB 2.041 40.639 38.460 0.229 0.000 1.241 90 Y HN -0.166 nan 8.280 nan 0.000 0.468 91 V N 0.552 120.731 119.914 0.442 0.000 2.789 91 V HA 0.628 4.750 4.120 0.003 0.000 0.311 91 V C -0.780 175.450 176.094 0.227 0.000 1.073 91 V CA -1.155 61.331 62.300 0.310 0.000 0.921 91 V CB 1.798 33.687 31.823 0.110 0.000 1.009 91 V HN 0.685 nan 8.190 nan 0.000 0.426 92 I N 4.461 125.070 120.570 0.065 0.000 2.385 92 I HA 0.556 4.728 4.170 0.003 0.000 0.294 92 I C -0.481 175.601 176.117 -0.059 0.000 0.988 92 I CA -0.364 60.865 61.300 -0.118 0.000 1.265 92 I CB 1.510 39.311 38.000 -0.331 0.000 1.388 92 I HN 0.551 nan 8.210 nan 0.000 0.480 93 I N 3.924 124.454 120.570 -0.066 0.000 2.647 93 I HA 0.407 4.578 4.170 0.003 0.000 0.295 93 I C 0.758 176.846 176.117 -0.048 0.000 1.078 93 I CA -0.565 60.695 61.300 -0.066 0.000 1.048 93 I CB 1.990 39.923 38.000 -0.113 0.000 1.239 93 I HN 0.819 nan 8.210 nan 0.000 0.421 94 G N 2.837 111.633 108.800 -0.007 0.000 2.153 94 G HA2 -0.259 3.702 3.960 0.003 0.000 0.252 94 G HA3 -0.259 3.702 3.960 0.003 0.000 0.252 94 G C 0.374 175.316 174.900 0.070 0.000 0.994 94 G CA 0.033 45.155 45.100 0.038 0.000 0.698 94 G HN 0.825 nan 8.290 nan 0.000 0.521 95 H N 0.063 119.125 119.070 -0.015 0.000 3.001 95 H HA 0.136 4.693 4.556 0.002 0.000 0.334 95 H C 1.814 177.163 175.328 0.035 0.000 1.034 95 H CA 0.725 56.770 56.048 -0.005 0.000 1.420 95 H CB 0.062 29.779 29.762 -0.075 0.000 1.405 95 H HN 0.460 nan 8.280 nan 0.000 0.593 96 F N 3.883 123.697 119.950 -0.226 0.000 2.192 96 F HA -0.175 4.353 4.527 0.001 0.000 0.301 96 F C 1.866 177.747 175.800 0.134 0.000 1.079 96 F CA 1.442 59.413 58.000 -0.049 0.000 1.303 96 F CB -0.269 38.636 39.000 -0.159 0.000 1.024 96 F HN 0.554 nan 8.300 nan 0.000 0.494 97 E N 0.323 120.151 120.200 -0.620 0.000 2.153 97 E HA -0.157 4.195 4.350 0.003 0.000 0.194 97 E C 2.255 178.934 176.600 0.131 0.000 0.988 97 E CA 1.250 57.441 56.400 -0.347 0.000 0.811 97 E CB -0.106 29.447 29.700 -0.245 0.000 0.746 97 E HN 0.483 nan 8.360 nan 0.000 0.466 98 R N -0.027 120.570 120.500 0.162 0.000 2.119 98 R HA 0.064 4.405 4.340 0.003 0.000 0.222 98 R C 2.216 178.634 176.300 0.197 0.000 1.088 98 R CA 0.508 56.770 56.100 0.270 0.000 0.984 98 R CB 0.001 30.388 30.300 0.145 0.000 0.884 98 R HN 0.084 nan 8.270 nan 0.000 0.447 99 R N 0.727 121.300 120.500 0.122 0.000 2.090 99 R HA -0.073 4.268 4.340 0.003 0.000 0.228 99 R C 2.249 178.565 176.300 0.027 0.000 1.110 99 R CA 1.078 57.239 56.100 0.100 0.000 0.973 99 R CB -0.073 30.300 30.300 0.123 0.000 0.869 99 R HN 0.116 nan 8.270 nan 0.000 0.440 100 K N 0.256 120.630 120.400 -0.044 0.000 1.995 100 K HA -0.108 4.214 4.320 0.003 0.000 0.207 100 K C 1.755 178.096 176.600 -0.432 0.000 1.041 100 K CA 1.290 57.435 56.287 -0.237 0.000 0.942 100 K CB -0.069 32.219 32.500 -0.354 0.000 0.731 100 K HN 0.069 nan 8.250 nan 0.000 0.439 101 Y N -0.763 119.349 120.300 -0.314 0.000 2.337 101 Y HA 0.004 4.555 4.550 0.003 0.000 0.293 101 Y C 0.952 176.288 175.900 -0.940 0.000 1.123 101 Y CA 0.619 58.312 58.100 -0.678 0.000 1.201 101 Y CB 0.215 38.113 38.460 -0.937 0.000 1.011 101 Y HN -0.002 nan 8.280 nan 0.000 0.545 102 F N -1.066 118.824 119.950 -0.099 0.000 2.908 102 F HA 0.285 4.812 4.527 0.001 0.000 0.328 102 F C -0.247 175.519 175.800 -0.058 0.000 1.211 102 F CA -1.237 56.690 58.000 -0.122 0.000 1.291 102 F CB -1.223 37.781 39.000 0.008 0.000 0.962 102 F HN 0.059 nan 8.300 nan 0.000 0.505 103 H N -0.608 118.542 119.070 0.134 0.000 2.355 103 H HA -0.222 4.344 4.556 0.016 0.000 0.324 103 H C -0.101 175.292 175.328 0.107 0.000 1.015 103 H CA 0.310 56.417 56.048 0.098 0.000 1.101 103 H CB -1.692 28.117 29.762 0.078 0.000 1.555 103 H HN 0.525 nan 8.280 nan 0.000 0.386 104 E N 1.139 121.448 120.200 0.182 0.000 2.283 104 E HA 0.250 4.602 4.350 0.003 0.000 0.278 104 E C 0.918 177.587 176.600 0.116 0.000 1.027 104 E CA 0.118 56.602 56.400 0.140 0.000 0.843 104 E CB 1.117 30.884 29.700 0.113 0.000 1.062 104 E HN 0.543 nan 8.360 nan 0.000 0.401 105 T N -0.887 113.722 114.554 0.093 0.000 2.910 105 T HA 0.165 4.516 4.350 0.003 0.000 0.279 105 T C 0.700 175.444 174.700 0.073 0.000 0.989 105 T CA -0.829 61.320 62.100 0.081 0.000 0.968 105 T CB 1.027 69.935 68.868 0.067 0.000 1.135 105 T HN 0.210 nan 8.240 nan 0.000 0.562 106 D N -0.121 120.325 120.400 0.076 0.000 2.219 106 D HA -0.084 4.558 4.640 0.003 0.000 0.205 106 D C 1.821 178.164 176.300 0.071 0.000 0.970 106 D CA 0.750 54.805 54.000 0.090 0.000 0.851 106 D CB 0.040 40.890 40.800 0.083 0.000 0.943 106 D HN 0.525 nan 8.370 nan 0.000 0.488 107 E N 1.179 121.405 120.200 0.044 0.000 2.072 107 E HA -0.127 4.225 4.350 0.003 0.000 0.191 107 E C 1.492 178.090 176.600 -0.003 0.000 0.985 107 E CA 0.769 57.181 56.400 0.020 0.000 0.801 107 E CB -0.068 29.639 29.700 0.012 0.000 0.750 107 E HN 0.239 nan 8.360 nan 0.000 0.452 108 D N -0.120 120.276 120.400 -0.006 0.000 2.117 108 D HA -0.119 4.523 4.640 0.003 0.000 0.197 108 D C 2.133 178.406 176.300 -0.044 0.000 0.987 108 D CA 0.817 54.791 54.000 -0.044 0.000 0.829 108 D CB -0.290 40.499 40.800 -0.019 0.000 0.961 108 D HN 0.041 nan 8.370 nan 0.000 0.460 109 V N 1.139 121.049 119.914 -0.006 0.000 2.287 109 V HA -0.259 3.863 4.120 0.003 0.000 0.248 109 V C 2.606 178.677 176.094 -0.038 0.000 1.053 109 V CA 1.753 64.037 62.300 -0.028 0.000 1.027 109 V CB -0.459 31.373 31.823 0.016 0.000 0.646 109 V HN 0.157 nan 8.190 nan 0.000 0.447 110 R N -0.172 120.344 120.500 0.028 0.000 2.083 110 R HA -0.239 4.102 4.340 0.003 0.000 0.237 110 R C 2.340 178.631 176.300 -0.014 0.000 1.137 110 R CA 2.203 58.334 56.100 0.051 0.000 0.951 110 R CB -0.211 30.130 30.300 0.068 0.000 0.851 110 R HN 0.535 nan 8.270 nan 0.000 0.434 111 E N 0.259 120.429 120.200 -0.051 0.000 2.077 111 E HA -0.164 4.188 4.350 0.003 0.000 0.193 111 E C 1.919 178.453 176.600 -0.110 0.000 0.989 111 E CA 1.653 57.997 56.400 -0.094 0.000 0.800 111 E CB 0.160 29.767 29.700 -0.155 0.000 0.746 111 E HN 0.287 nan 8.360 nan 0.000 0.452 112 K N -0.176 120.155 120.400 -0.115 0.000 2.097 112 K HA -0.129 4.193 4.320 0.003 0.000 0.205 112 K C 2.087 178.631 176.600 -0.093 0.000 1.050 112 K CA 0.888 57.107 56.287 -0.113 0.000 0.938 112 K CB -0.143 32.293 32.500 -0.106 0.000 0.718 112 K HN 0.093 nan 8.250 nan 0.000 0.442 113 L N 1.632 122.799 121.223 -0.094 0.000 2.093 113 L HA -0.170 4.171 4.340 0.003 0.000 0.208 113 L C 2.434 179.268 176.870 -0.061 0.000 1.085 113 L CA 1.648 56.432 54.840 -0.092 0.000 0.755 113 L CB -0.407 41.584 42.059 -0.114 0.000 0.904 113 L HN 0.156 nan 8.230 nan 0.000 0.435 114 Q N -0.716 119.055 119.800 -0.049 0.000 2.050 114 Q HA -0.190 4.152 4.340 0.003 0.000 0.202 114 Q C 2.168 178.139 176.000 -0.048 0.000 0.980 114 Q CA 1.879 57.659 55.803 -0.039 0.000 0.840 114 Q CB -0.234 28.484 28.738 -0.033 0.000 0.898 114 Q HN 0.636 nan 8.270 nan 0.000 0.424 115 A N -0.163 122.620 122.820 -0.063 0.000 1.933 115 A HA -0.162 4.160 4.320 0.003 0.000 0.218 115 A C 2.235 179.787 177.584 -0.053 0.000 1.175 115 A CA 1.747 53.747 52.037 -0.061 0.000 0.628 115 A CB -0.612 18.338 19.000 -0.083 0.000 0.814 115 A HN 0.423 nan 8.150 nan 0.000 0.444 116 S N -0.063 115.602 115.700 -0.057 0.000 2.356 116 S HA -0.081 4.391 4.470 0.003 0.000 0.223 116 S C 1.850 176.420 174.600 -0.049 0.000 1.032 116 S CA 1.444 59.614 58.200 -0.051 0.000 1.005 116 S CB -0.456 62.714 63.200 -0.050 0.000 0.867 116 S HN 0.513 nan 8.310 nan 0.000 0.449 117 L N 1.389 122.582 121.223 -0.050 0.000 2.046 117 L HA -0.109 4.233 4.340 0.003 0.000 0.208 117 L C 2.548 179.395 176.870 -0.039 0.000 1.077 117 L CA 1.292 56.103 54.840 -0.048 0.000 0.747 117 L CB -0.485 41.544 42.059 -0.050 0.000 0.896 117 L HN 0.293 nan 8.230 nan 0.000 0.432 118 K N 0.255 120.634 120.400 -0.034 0.000 2.211 118 K HA -0.173 4.149 4.320 0.003 0.000 0.204 118 K C 1.188 177.772 176.600 -0.026 0.000 1.047 118 K CA 1.314 57.585 56.287 -0.026 0.000 0.935 118 K CB 0.046 32.531 32.500 -0.024 0.000 0.728 118 K HN 0.343 nan 8.250 nan 0.000 0.452 119 N N 1.133 119.813 118.700 -0.032 0.000 2.279 119 N HA 0.034 4.776 4.740 0.003 0.000 0.226 119 N C -0.928 174.560 175.510 -0.037 0.000 1.126 119 N CA 0.249 53.280 53.050 -0.031 0.000 0.846 119 N CB 0.288 38.756 38.487 -0.032 0.000 1.050 119 N HN 0.269 nan 8.380 nan 0.000 0.502 120 N N 0.044 118.720 118.700 -0.040 0.000 2.714 120 N HA -0.180 4.562 4.740 0.003 0.000 0.250 120 N C -0.843 174.625 175.510 -0.069 0.000 1.117 120 N CA 0.399 53.420 53.050 -0.048 0.000 0.719 120 N CB -1.342 37.121 38.487 -0.039 0.000 1.081 120 N HN 0.295 nan 8.380 nan 0.000 0.557 121 L N 0.108 121.289 121.223 -0.071 0.000 2.357 121 L HA 0.381 4.722 4.340 0.003 0.000 0.273 121 L C 0.694 177.501 176.870 -0.105 0.000 1.080 121 L CA -0.591 54.196 54.840 -0.090 0.000 0.803 121 L CB 1.075 43.100 42.059 -0.057 0.000 1.174 121 L HN 0.050 nan 8.230 nan 0.000 0.443 122 K N 1.599 121.892 120.400 -0.177 0.000 2.156 122 K HA 0.666 4.987 4.320 0.003 0.000 0.271 122 K C -0.618 176.008 176.600 0.045 0.000 0.995 122 K CA -0.452 55.749 56.287 -0.143 0.000 0.890 122 K CB 1.819 34.078 32.500 -0.401 0.000 1.073 122 K HN 0.657 nan 8.250 nan 0.000 0.454 123 A N 2.224 125.083 122.820 0.065 0.000 2.337 123 A HA 0.535 4.857 4.320 0.003 0.000 0.329 123 A C -0.785 176.842 177.584 0.073 0.000 1.146 123 A CA -0.728 51.355 52.037 0.077 0.000 0.800 123 A CB 1.126 20.107 19.000 -0.031 0.000 1.220 123 A HN 0.444 nan 8.150 nan 0.000 0.472 124 V N 3.215 123.170 119.914 0.068 0.000 2.313 124 V HA 0.346 4.468 4.120 0.003 0.000 0.278 124 V C -0.376 175.667 176.094 -0.085 0.000 1.017 124 V CA -0.404 61.882 62.300 -0.025 0.000 0.823 124 V CB 1.074 32.893 31.823 -0.007 0.000 1.010 124 V HN 0.621 nan 8.190 nan 0.000 0.443 125 V N 4.180 124.028 119.914 -0.110 0.000 2.394 125 V HA 0.420 4.542 4.120 0.003 0.000 0.282 125 V C 0.164 176.231 176.094 -0.045 0.000 1.031 125 V CA -0.452 61.758 62.300 -0.151 0.000 0.881 125 V CB 1.405 32.969 31.823 -0.433 0.000 0.982 125 V HN 0.919 nan 8.190 nan 0.000 0.451 126 C N 5.522 124.796 119.300 -0.043 0.000 2.397 126 C HA 0.991 5.452 4.460 0.003 0.000 0.343 126 C C -0.213 174.848 174.990 0.118 0.000 1.188 126 C CA -0.694 58.254 59.018 -0.117 0.000 1.992 126 C CB 0.378 28.018 27.740 -0.168 0.000 2.358 126 C HN 0.930 nan 8.230 nan 0.000 0.518 127 F N -0.946 119.027 119.950 0.037 0.000 2.900 127 F HA 0.852 5.381 4.527 0.002 0.000 0.321 127 F C -0.288 175.568 175.800 0.092 0.000 1.160 127 F CA -0.198 57.860 58.000 0.096 0.000 0.890 127 F CB 0.868 39.980 39.000 0.186 0.000 1.334 127 F HN 1.121 nan 8.300 nan 0.000 0.459 128 G N 0.341 109.376 108.800 0.392 0.000 2.347 128 G HA2 0.449 4.411 3.960 0.003 0.000 0.303 128 G HA3 0.449 4.411 3.960 0.003 0.000 0.303 128 G C -2.297 172.759 174.900 0.260 0.000 1.481 128 G CA -0.537 44.752 45.100 0.316 0.000 0.914 128 G HN 1.082 nan 8.290 nan 0.000 0.638 129 E N -0.075 120.322 120.200 0.328 0.000 2.250 129 E HA 0.731 5.083 4.350 0.003 0.000 0.265 129 E C 0.488 177.224 176.600 0.227 0.000 1.033 129 E CA -0.001 56.545 56.400 0.244 0.000 0.888 129 E CB 1.632 31.468 29.700 0.227 0.000 1.151 129 E HN 0.947 nan 8.360 nan 0.000 0.412 130 S N 1.282 117.075 115.700 0.156 0.000 2.713 130 S HA 0.197 4.669 4.470 0.003 0.000 0.277 130 S C 1.193 175.911 174.600 0.197 0.000 1.168 130 S CA -0.592 57.688 58.200 0.132 0.000 0.994 130 S CB 0.733 63.975 63.200 0.070 0.000 1.054 130 S HN 0.540 nan 8.310 nan 0.000 0.555 131 L N 1.166 122.498 121.223 0.182 0.000 1.961 131 L HA -0.017 4.325 4.340 0.003 0.000 0.210 131 L C 2.686 179.613 176.870 0.095 0.000 1.072 131 L CA 2.492 57.444 54.840 0.186 0.000 0.749 131 L CB -1.339 40.813 42.059 0.155 0.000 0.889 131 L HN 1.031 nan 8.230 nan 0.000 0.432 132 E N -0.909 119.330 120.200 0.066 0.000 2.136 132 E HA -0.346 4.006 4.350 0.003 0.000 0.202 132 E C 2.081 178.700 176.600 0.032 0.000 1.019 132 E CA 2.058 58.483 56.400 0.041 0.000 0.819 132 E CB -0.228 29.493 29.700 0.036 0.000 0.739 132 E HN 0.720 nan 8.360 nan 0.000 0.458 133 Q N -0.433 119.395 119.800 0.046 0.000 2.230 133 Q HA -0.109 4.232 4.340 0.003 0.000 0.202 133 Q C 2.232 178.232 176.000 -0.000 0.000 0.963 133 Q CA 0.974 56.796 55.803 0.032 0.000 0.866 133 Q CB -0.031 28.741 28.738 0.056 0.000 0.931 133 Q HN 0.190 nan 8.270 nan 0.000 0.452 134 R N 0.887 121.375 120.500 -0.020 0.000 2.119 134 R HA -0.077 4.264 4.340 0.003 0.000 0.222 134 R C 1.471 177.704 176.300 -0.112 0.000 1.088 134 R CA 0.876 56.901 56.100 -0.124 0.000 0.984 134 R CB 0.270 30.394 30.300 -0.294 0.000 0.884 134 R HN 0.250 nan 8.270 nan 0.000 0.447 135 E N 0.134 120.301 120.200 -0.056 0.000 2.274 135 E HA -0.147 4.205 4.350 0.003 0.000 0.194 135 E C 1.424 178.003 176.600 -0.035 0.000 0.996 135 E CA 0.669 57.044 56.400 -0.043 0.000 0.840 135 E CB 0.196 29.889 29.700 -0.012 0.000 0.772 135 E HN 0.454 nan 8.360 nan 0.000 0.491 136 Q N 0.424 120.208 119.800 -0.027 0.000 2.403 136 Q HA 0.042 4.383 4.340 0.003 0.000 0.203 136 Q C -0.248 175.734 176.000 -0.029 0.000 0.932 136 Q CA 0.036 55.827 55.803 -0.021 0.000 0.945 136 Q CB 0.241 28.973 28.738 -0.009 0.000 1.045 136 Q HN 0.241 nan 8.270 nan 0.000 0.511 137 N N 1.364 120.036 118.700 -0.047 0.000 2.756 137 N HA -0.152 4.590 4.740 0.003 0.000 0.248 137 N C -0.340 175.146 175.510 -0.040 0.000 1.062 137 N CA 0.740 53.757 53.050 -0.054 0.000 0.696 137 N CB -1.011 37.448 38.487 -0.046 0.000 0.946 137 N HN 0.426 nan 8.380 nan 0.000 0.548 138 K N -0.761 119.620 120.400 -0.032 0.000 2.438 138 K HA 0.150 4.471 4.320 0.003 0.000 0.205 138 K C 1.314 177.910 176.600 -0.006 0.000 1.033 138 K CA -0.037 56.241 56.287 -0.016 0.000 1.089 138 K CB 0.534 33.033 32.500 -0.003 0.000 0.857 138 K HN 0.098 nan 8.250 nan 0.000 0.522 139 T N 2.439 116.980 114.554 -0.021 0.000 2.570 139 T HA -0.195 4.156 4.350 0.003 0.000 0.266 139 T C 1.774 176.480 174.700 0.011 0.000 1.071 139 T CA 1.325 63.426 62.100 0.002 0.000 1.172 139 T CB -0.072 68.768 68.868 -0.047 0.000 0.864 139 T HN 0.087 nan 8.240 nan 0.000 0.421 140 I N 1.270 121.829 120.570 -0.019 0.000 2.151 140 I HA -0.162 4.010 4.170 0.003 0.000 0.243 140 I C 2.631 178.736 176.117 -0.021 0.000 1.080 140 I CA 1.495 62.779 61.300 -0.026 0.000 1.339 140 I CB -1.256 36.723 38.000 -0.035 0.000 1.039 140 I HN 0.458 nan 8.210 nan 0.000 0.409 141 E N 0.878 121.067 120.200 -0.017 0.000 2.058 141 E HA -0.189 4.163 4.350 0.003 0.000 0.194 141 E C 2.328 178.922 176.600 -0.009 0.000 0.997 141 E CA 1.720 58.110 56.400 -0.017 0.000 0.801 141 E CB 0.172 29.864 29.700 -0.013 0.000 0.746 141 E HN 0.265 nan 8.360 nan 0.000 0.450 142 V N 1.727 121.650 119.914 0.015 0.000 2.295 142 V HA -0.262 3.860 4.120 0.003 0.000 0.246 142 V C 2.498 178.614 176.094 0.038 0.000 1.049 142 V CA 1.294 63.617 62.300 0.038 0.000 1.024 142 V CB -0.410 31.458 31.823 0.074 0.000 0.648 142 V HN 0.372 nan 8.190 nan 0.000 0.447 143 I N 0.308 120.911 120.570 0.055 0.000 2.286 143 I HA -0.216 3.956 4.170 0.003 0.000 0.248 143 I C 2.516 178.567 176.117 -0.110 0.000 1.115 143 I CA 1.923 63.248 61.300 0.041 0.000 1.392 143 I CB -1.601 36.446 38.000 0.078 0.000 1.065 143 I HN 0.356 nan 8.210 nan 0.000 0.418 144 T N 0.606 115.105 114.554 -0.091 0.000 2.708 144 T HA -0.219 4.133 4.350 0.003 0.000 0.266 144 T C 1.971 176.578 174.700 -0.154 0.000 1.037 144 T CA 1.520 63.542 62.100 -0.130 0.000 1.146 144 T CB -0.171 68.645 68.868 -0.087 0.000 0.865 144 T HN 0.286 nan 8.240 nan 0.000 0.435 145 K N 0.634 120.974 120.400 -0.101 0.000 2.209 145 K HA -0.079 4.242 4.320 0.003 0.000 0.204 145 K C 2.299 178.833 176.600 -0.110 0.000 1.048 145 K CA 1.072 57.305 56.287 -0.089 0.000 0.940 145 K CB 0.020 32.495 32.500 -0.041 0.000 0.729 145 K HN 0.407 nan 8.250 nan 0.000 0.451 146 Q N -0.336 119.387 119.800 -0.128 0.000 2.163 146 Q HA -0.059 4.283 4.340 0.003 0.000 0.198 146 Q C 2.055 177.868 176.000 -0.311 0.000 0.954 146 Q CA 1.029 56.764 55.803 -0.113 0.000 0.851 146 Q CB 0.326 29.053 28.738 -0.018 0.000 0.928 146 Q HN 0.126 nan 8.270 nan 0.000 0.459 147 V N 1.363 120.925 119.914 -0.586 0.000 2.323 147 V HA -0.207 3.915 4.120 0.003 0.000 0.244 147 V C 1.884 177.431 176.094 -0.910 0.000 1.041 147 V CA 1.561 63.271 62.300 -0.983 0.000 1.025 147 V CB -0.349 31.019 31.823 -0.758 0.000 0.656 147 V HN 0.247 nan 8.190 nan 0.000 0.451 148 K N 0.267 120.376 120.400 -0.485 0.000 2.519 148 K HA -0.070 4.252 4.320 0.003 0.000 0.196 148 K C 1.999 178.436 176.600 -0.272 0.000 1.041 148 K CA 1.024 57.112 56.287 -0.332 0.000 0.954 148 K CB -0.246 32.135 32.500 -0.198 0.000 0.774 148 K HN 0.503 nan 8.250 nan 0.000 0.480 149 A N 0.630 123.287 122.820 -0.273 0.000 2.067 149 A HA -0.079 4.243 4.320 0.003 0.000 0.217 149 A C 1.515 179.100 177.584 0.002 0.000 1.156 149 A CA 0.892 52.880 52.037 -0.082 0.000 0.683 149 A CB -0.235 18.782 19.000 0.028 0.000 0.808 149 A HN 0.474 nan 8.150 nan 0.000 0.455 150 F N -5.016 114.898 119.950 -0.060 0.000 2.925 150 F HA 0.341 4.869 4.527 0.001 0.000 0.359 150 F C 1.054 176.826 175.800 -0.047 0.000 1.038 150 F CA -0.022 57.949 58.000 -0.049 0.000 1.130 150 F CB -0.078 38.897 39.000 -0.041 0.000 1.093 150 F HN -0.134 nan 8.300 nan 0.000 0.561 151 V N 3.087 122.705 119.914 -0.493 0.000 2.867 151 V HA -0.225 3.896 4.120 0.003 0.000 0.260 151 V C 2.062 178.140 176.094 -0.027 0.000 1.099 151 V CA 2.698 64.868 62.300 -0.216 0.000 1.122 151 V CB -0.657 30.976 31.823 -0.317 0.000 0.708 151 V HN 0.634 nan 8.190 nan 0.000 0.490 152 D N -0.871 119.511 120.400 -0.030 0.000 2.312 152 D HA -0.159 4.483 4.640 0.003 0.000 0.211 152 D C 1.862 178.178 176.300 0.027 0.000 0.964 152 D CA 0.818 54.825 54.000 0.011 0.000 0.877 152 D CB -0.119 40.679 40.800 -0.004 0.000 0.924 152 D HN 0.504 nan 8.370 nan 0.000 0.515 153 L N 0.553 121.797 121.223 0.035 0.000 2.313 153 L HA 0.120 4.462 4.340 0.003 0.000 0.214 153 L C 1.263 178.122 176.870 -0.018 0.000 1.119 153 L CA 0.096 54.950 54.840 0.023 0.000 0.809 153 L CB -0.141 41.947 42.059 0.047 0.000 0.933 153 L HN -0.083 nan 8.230 nan 0.000 0.449 154 I N 2.036 122.576 120.570 -0.051 0.000 2.576 154 I HA -0.097 4.075 4.170 0.003 0.000 0.288 154 I C 0.799 176.757 176.117 -0.266 0.000 1.126 154 I CA -0.139 61.011 61.300 -0.250 0.000 1.362 154 I CB 0.380 38.087 38.000 -0.487 0.000 1.419 154 I HN 0.219 nan 8.210 nan 0.000 0.533 155 D N 4.293 124.578 120.400 -0.192 0.000 2.277 155 D HA -0.063 4.579 4.640 0.003 0.000 0.209 155 D C 0.578 176.851 176.300 -0.046 0.000 0.970 155 D CA 0.432 54.395 54.000 -0.061 0.000 0.874 155 D CB 0.021 40.806 40.800 -0.025 0.000 0.982 155 D HN 0.504 nan 8.370 nan 0.000 0.504 156 N N -0.857 117.735 118.700 -0.180 0.000 2.540 156 N HA 0.198 4.939 4.740 0.003 0.000 0.275 156 N C -0.893 174.513 175.510 -0.174 0.000 1.053 156 N CA -0.570 52.446 53.050 -0.057 0.000 0.876 156 N CB 0.668 39.142 38.487 -0.022 0.000 1.284 156 N HN -0.235 nan 8.380 nan 0.000 0.518 157 F N 0.977 120.951 119.950 0.040 0.000 2.805 157 F HA 0.064 4.593 4.527 0.003 0.000 0.301 157 F C 1.266 177.099 175.800 0.055 0.000 1.196 157 F CA 0.240 58.269 58.000 0.049 0.000 1.439 157 F CB 0.182 39.208 39.000 0.043 0.000 1.117 157 F HN 0.549 nan 8.300 nan 0.000 0.581 158 D N -0.969 119.512 120.400 0.135 0.000 2.392 158 D HA 0.011 4.653 4.640 0.003 0.000 0.206 158 D C 1.403 177.758 176.300 0.092 0.000 1.046 158 D CA 0.408 54.483 54.000 0.124 0.000 0.865 158 D CB 0.036 40.905 40.800 0.115 0.000 0.969 158 D HN 0.196 nan 8.370 nan 0.000 0.509 159 N N 0.034 118.752 118.700 0.030 0.000 2.373 159 N HA 0.024 4.765 4.740 0.003 0.000 0.181 159 N C -0.012 175.494 175.510 -0.006 0.000 1.082 159 N CA 0.217 53.270 53.050 0.005 0.000 0.885 159 N CB 1.521 39.984 38.487 -0.039 0.000 0.977 159 N HN -0.028 nan 8.380 nan 0.000 0.462 160 V N 1.835 121.727 119.914 -0.037 0.000 2.448 160 V HA 0.418 4.540 4.120 0.003 0.000 0.295 160 V C -0.495 175.589 176.094 -0.016 0.000 1.025 160 V CA -0.787 61.489 62.300 -0.040 0.000 0.859 160 V CB 1.843 33.612 31.823 -0.089 0.000 0.988 160 V HN -0.126 nan 8.190 nan 0.000 0.431 161 I N 5.672 126.210 120.570 -0.053 0.000 2.404 161 I HA 0.456 4.627 4.170 0.003 0.000 0.293 161 I C -0.161 175.923 176.117 -0.055 0.000 0.992 161 I CA -0.092 61.129 61.300 -0.131 0.000 1.149 161 I CB 1.645 39.361 38.000 -0.473 0.000 1.315 161 I HN 0.360 nan 8.210 nan 0.000 0.446 162 L N 6.094 127.336 121.223 0.031 0.000 2.343 162 L HA 0.688 5.030 4.340 0.003 0.000 0.275 162 L C -0.700 176.138 176.870 -0.052 0.000 1.056 162 L CA -0.944 53.975 54.840 0.131 0.000 0.804 162 L CB 1.498 43.767 42.059 0.351 0.000 1.203 162 L HN 0.230 nan 8.230 nan 0.000 0.440 163 V N 2.252 122.027 119.914 -0.231 0.000 2.525 163 V HA 0.211 4.333 4.120 0.003 0.000 0.299 163 V C -1.041 174.671 176.094 -0.638 0.000 1.034 163 V CA -0.655 61.458 62.300 -0.311 0.000 0.863 163 V CB 1.702 33.389 31.823 -0.227 0.000 0.999 163 V HN 0.455 nan 8.190 nan 0.000 0.423 164 Y N 4.218 124.187 120.300 -0.552 0.000 2.383 164 Y HA 0.485 5.036 4.550 0.002 0.000 0.344 164 Y C 0.300 176.006 175.900 -0.324 0.000 0.986 164 Y CA -0.799 56.989 58.100 -0.520 0.000 1.175 164 Y CB 0.943 39.250 38.460 -0.255 0.000 1.152 164 Y HN 0.687 nan 8.280 nan 0.000 0.511 165 E N 8.941 128.634 120.200 -0.844 0.000 2.102 165 E HA 0.224 4.576 4.350 0.003 0.000 0.263 165 E C -2.567 173.478 176.600 -0.926 0.000 0.894 165 E CA -2.273 53.644 56.400 -0.804 0.000 0.746 165 E CB 1.080 30.451 29.700 -0.548 0.000 1.129 165 E HN 0.460 nan 8.360 nan 0.000 0.416 166 P HA 0.044 nan 4.420 nan 0.000 0.244 166 P C 0.663 177.453 177.300 -0.850 0.000 1.769 166 P CA 0.028 62.634 63.100 -0.824 0.000 1.102 166 P CB 0.115 31.334 31.700 -0.803 0.000 1.937 167 L N 1.593 122.488 121.223 -0.546 0.000 2.081 167 L HA -0.157 4.184 4.340 0.003 0.000 0.212 167 L C 2.553 179.213 176.870 -0.349 0.000 1.080 167 L CA 1.599 56.121 54.840 -0.529 0.000 0.754 167 L CB -1.242 40.605 42.059 -0.355 0.000 0.893 167 L HN 0.400 nan 8.230 nan 0.000 0.433 168 W N 0.487 121.703 121.300 -0.140 0.000 2.436 168 W HA -0.057 4.604 4.660 0.001 0.000 0.261 168 W C 1.249 177.735 176.519 -0.056 0.000 1.222 168 W CA 0.716 58.021 57.345 -0.066 0.000 1.191 168 W CB -0.658 28.795 29.460 -0.011 0.000 1.132 168 W HN 0.211 nan 8.180 nan 0.000 0.596 169 A N 0.665 122.956 122.820 -0.882 0.000 2.589 169 A HA 0.333 4.655 4.320 0.003 0.000 0.283 169 A C 0.085 177.389 177.584 -0.468 0.000 1.187 169 A CA -0.307 51.265 52.037 -0.775 0.000 0.957 169 A CB -0.183 18.002 19.000 -1.358 0.000 1.175 169 A HN 0.074 nan 8.150 nan 0.000 0.532 170 I N 0.936 121.261 120.570 -0.408 0.000 2.307 170 I HA 0.404 4.575 4.170 0.003 0.000 0.287 170 I C 1.305 177.331 176.117 -0.152 0.000 1.054 170 I CA 0.546 61.667 61.300 -0.300 0.000 1.218 170 I CB -0.246 37.488 38.000 -0.443 0.000 1.398 170 I HN 0.441 nan 8.210 nan 0.000 0.475 171 G N 4.826 113.573 108.800 -0.087 0.000 2.168 171 G HA2 -0.327 3.635 3.960 0.003 0.000 0.257 171 G HA3 -0.327 3.635 3.960 0.003 0.000 0.257 171 G C 0.760 175.648 174.900 -0.021 0.000 0.997 171 G CA 0.897 45.980 45.100 -0.028 0.000 0.708 171 G HN 0.669 nan 8.290 nan 0.000 0.520 172 T N -3.524 111.008 114.554 -0.036 0.000 3.040 172 T HA 0.469 4.821 4.350 0.003 0.000 0.250 172 T C 2.289 176.998 174.700 0.016 0.000 1.058 172 T CA 1.489 63.589 62.100 0.001 0.000 0.988 172 T CB 0.642 69.525 68.868 0.025 0.000 0.993 172 T HN 2.087 nan 8.240 nan 0.000 0.519 173 G N 1.569 110.369 108.800 0.001 0.000 2.199 173 G HA2 -0.238 3.724 3.960 0.003 0.000 0.254 173 G HA3 -0.238 3.724 3.960 0.003 0.000 0.254 173 G C -0.012 174.907 174.900 0.032 0.000 0.982 173 G CA 0.096 45.205 45.100 0.014 0.000 0.632 173 G HN 0.660 nan 8.290 nan 0.000 0.529 174 K N 0.895 121.325 120.400 0.050 0.000 2.118 174 K HA 0.592 4.913 4.320 0.003 0.000 0.267 174 K C -0.262 176.371 176.600 0.055 0.000 0.991 174 K CA -0.120 56.232 56.287 0.109 0.000 0.916 174 K CB 1.220 33.861 32.500 0.236 0.000 1.041 174 K HN 0.097 nan 8.250 nan 0.000 0.455 175 T N 0.995 115.606 114.554 0.095 0.000 2.855 175 T HA 0.434 4.786 4.350 0.003 0.000 0.281 175 T C -0.616 174.163 174.700 0.132 0.000 1.007 175 T CA -0.758 61.370 62.100 0.046 0.000 1.009 175 T CB 1.610 70.505 68.868 0.046 0.000 0.983 175 T HN 0.634 nan 8.240 nan 0.000 0.455 176 A N 2.754 125.602 122.820 0.047 0.000 2.301 176 A HA 0.652 4.973 4.320 0.003 0.000 0.298 176 A C 0.763 178.432 177.584 0.142 0.000 1.185 176 A CA -0.727 51.441 52.037 0.218 0.000 0.830 176 A CB 0.027 19.087 19.000 0.099 0.000 1.112 176 A HN 0.859 nan 8.150 nan 0.000 0.508 177 T N 0.899 115.549 114.554 0.160 0.000 2.918 177 T HA 0.473 4.825 4.350 0.003 0.000 0.283 177 T C -2.100 172.598 174.700 -0.002 0.000 1.001 177 T CA -1.633 60.504 62.100 0.061 0.000 1.041 177 T CB 1.106 70.010 68.868 0.060 0.000 1.028 177 T HN 0.271 nan 8.240 nan 0.000 0.511 178 P HA -0.148 nan 4.420 nan 0.000 0.215 178 P C 1.670 178.926 177.300 -0.074 0.000 1.153 178 P CA 1.008 64.042 63.100 -0.111 0.000 0.853 178 P CB 0.088 31.740 31.700 -0.080 0.000 0.788 179 E N 0.264 120.448 120.200 -0.026 0.000 2.085 179 E HA -0.232 4.120 4.350 0.003 0.000 0.194 179 E C 1.968 178.576 176.600 0.013 0.000 0.994 179 E CA 1.369 57.763 56.400 -0.010 0.000 0.801 179 E CB -1.221 28.480 29.700 0.002 0.000 0.743 179 E HN 0.438 nan 8.360 nan 0.000 0.453 180 Q N 0.634 120.464 119.800 0.050 0.000 2.124 180 Q HA -0.032 4.309 4.340 0.003 0.000 0.202 180 Q C 2.252 178.344 176.000 0.153 0.000 0.977 180 Q CA 1.527 57.393 55.803 0.105 0.000 0.850 180 Q CB -0.231 28.618 28.738 0.185 0.000 0.901 180 Q HN 0.384 nan 8.270 nan 0.000 0.429 181 A N 0.881 123.765 122.820 0.107 0.000 1.873 181 A HA -0.267 4.054 4.320 0.003 0.000 0.215 181 A C 2.065 179.698 177.584 0.080 0.000 1.186 181 A CA 1.656 53.773 52.037 0.133 0.000 0.616 181 A CB -0.601 18.247 19.000 -0.253 0.000 0.823 181 A HN 0.280 nan 8.150 nan 0.000 0.442 182 Q N 0.124 119.899 119.800 -0.043 0.000 2.112 182 Q HA -0.154 4.187 4.340 0.003 0.000 0.206 182 Q C 1.784 177.807 176.000 0.039 0.000 0.987 182 Q CA 2.025 57.808 55.803 -0.033 0.000 0.858 182 Q CB -0.685 28.024 28.738 -0.049 0.000 0.905 182 Q HN 0.619 nan 8.270 nan 0.000 0.420 183 L N -0.936 120.305 121.223 0.031 0.000 2.012 183 L HA -0.210 4.132 4.340 0.003 0.000 0.210 183 L C 2.349 179.224 176.870 0.009 0.000 1.073 183 L CA 1.337 56.187 54.840 0.017 0.000 0.748 183 L CB -0.514 41.549 42.059 0.005 0.000 0.891 183 L HN 0.143 nan 8.230 nan 0.000 0.431 184 V N -1.234 118.680 119.914 -0.000 0.000 2.358 184 V HA -0.307 3.815 4.120 0.003 0.000 0.246 184 V C 2.342 178.381 176.094 -0.092 0.000 1.047 184 V CA 1.774 63.995 62.300 -0.132 0.000 1.035 184 V CB -0.752 30.817 31.823 -0.423 0.000 0.658 184 V HN 0.435 nan 8.190 nan 0.000 0.452 185 H N 0.212 119.222 119.070 -0.100 0.000 2.387 185 H HA -0.139 4.419 4.556 0.003 0.000 0.299 185 H C 2.292 177.618 175.328 -0.004 0.000 1.090 185 H CA 1.948 57.984 56.048 -0.019 0.000 1.332 185 H CB -0.133 29.645 29.762 0.028 0.000 1.386 185 H HN 0.345 nan 8.280 nan 0.000 0.516 186 K N 0.491 120.957 120.400 0.110 0.000 2.057 186 K HA -0.175 4.146 4.320 0.003 0.000 0.207 186 K C 1.743 178.355 176.600 0.020 0.000 1.049 186 K CA 1.433 57.753 56.287 0.056 0.000 0.931 186 K CB 0.201 32.721 32.500 0.033 0.000 0.714 186 K HN 0.124 nan 8.250 nan 0.000 0.440 187 E N 1.068 121.266 120.200 -0.004 0.000 2.077 187 E HA -0.134 4.218 4.350 0.003 0.000 0.193 187 E C 1.991 178.574 176.600 -0.028 0.000 0.989 187 E CA 0.972 57.357 56.400 -0.025 0.000 0.800 187 E CB -0.210 29.463 29.700 -0.045 0.000 0.746 187 E HN 0.416 nan 8.360 nan 0.000 0.452 188 I N 0.309 120.863 120.570 -0.028 0.000 2.226 188 I HA -0.275 3.896 4.170 0.003 0.000 0.245 188 I C 2.656 178.778 176.117 0.009 0.000 1.100 188 I CA 1.152 62.448 61.300 -0.007 0.000 1.374 188 I CB -0.232 37.787 38.000 0.031 0.000 1.057 188 I HN 0.028 nan 8.210 nan 0.000 0.413 189 R N 1.325 121.840 120.500 0.025 0.000 2.152 189 R HA -0.195 4.147 4.340 0.003 0.000 0.232 189 R C 2.317 178.620 176.300 0.004 0.000 1.117 189 R CA 1.322 57.442 56.100 0.032 0.000 0.981 189 R CB -0.089 30.240 30.300 0.048 0.000 0.870 189 R HN 0.234 nan 8.270 nan 0.000 0.451 190 K N 0.628 121.024 120.400 -0.007 0.000 2.025 190 K HA -0.118 4.204 4.320 0.003 0.000 0.207 190 K C 1.972 178.553 176.600 -0.033 0.000 1.049 190 K CA 1.505 57.780 56.287 -0.020 0.000 0.933 190 K CB -0.087 32.400 32.500 -0.022 0.000 0.714 190 K HN 0.201 nan 8.250 nan 0.000 0.438 191 I N 0.977 121.522 120.570 -0.041 0.000 2.163 191 I HA -0.299 3.873 4.170 0.003 0.000 0.243 191 I C 2.291 178.375 176.117 -0.055 0.000 1.085 191 I CA 1.118 62.380 61.300 -0.062 0.000 1.347 191 I CB -0.301 37.642 38.000 -0.094 0.000 1.044 191 I HN -0.021 nan 8.210 nan 0.000 0.408 192 V N 0.973 120.868 119.914 -0.032 0.000 2.407 192 V HA -0.304 3.818 4.120 0.003 0.000 0.248 192 V C 2.535 178.607 176.094 -0.036 0.000 1.055 192 V CA 1.909 64.209 62.300 -0.001 0.000 1.049 192 V CB -0.762 31.096 31.823 0.058 0.000 0.662 192 V HN 0.430 nan 8.190 nan 0.000 0.455 193 K N 1.190 121.564 120.400 -0.044 0.000 1.985 193 K HA -0.216 4.106 4.320 0.003 0.000 0.210 193 K C 1.317 177.883 176.600 -0.057 0.000 1.047 193 K CA 2.146 58.397 56.287 -0.061 0.000 0.932 193 K CB -0.322 32.151 32.500 -0.045 0.000 0.716 193 K HN 0.690 nan 8.250 nan 0.000 0.439 194 D N -0.463 119.909 120.400 -0.047 0.000 2.344 194 D HA -0.029 4.613 4.640 0.003 0.000 0.242 194 D C 0.535 176.809 176.300 -0.044 0.000 1.159 194 D CA 0.402 54.375 54.000 -0.044 0.000 0.859 194 D CB 0.583 41.360 40.800 -0.039 0.000 0.925 194 D HN 0.287 nan 8.370 nan 0.000 0.510 195 T N -4.036 110.492 114.554 -0.043 0.000 3.048 195 T HA 0.087 4.439 4.350 0.003 0.000 0.254 195 T C 1.490 176.181 174.700 -0.016 0.000 0.942 195 T CA -0.056 62.023 62.100 -0.034 0.000 0.931 195 T CB -0.137 68.704 68.868 -0.046 0.000 1.220 195 T HN 0.293 nan 8.240 nan 0.000 0.503 196 C N 1.401 120.685 119.300 -0.027 0.000 3.097 196 C HA 0.751 5.213 4.460 0.003 0.000 0.335 196 C C 1.384 176.291 174.990 -0.138 0.000 1.283 196 C CA 0.044 59.039 59.018 -0.038 0.000 1.778 196 C CB -0.113 27.632 27.740 0.009 0.000 2.365 196 C HN 1.004 nan 8.230 nan 0.000 0.627 197 G N 0.558 109.274 108.800 -0.140 0.000 2.402 197 G HA2 0.023 3.984 3.960 0.003 0.000 0.666 197 G HA3 0.023 3.984 3.960 0.003 0.000 0.666 197 G C -0.051 174.757 174.900 -0.154 0.000 1.402 197 G CA 0.127 45.142 45.100 -0.141 0.000 0.920 197 G HN 0.169 nan 8.290 nan 0.000 0.651 198 E N 0.042 120.177 120.200 -0.108 0.000 2.106 198 E HA -0.121 4.231 4.350 0.003 0.000 0.192 198 E C 2.255 178.791 176.600 -0.107 0.000 0.984 198 E CA 1.557 57.903 56.400 -0.090 0.000 0.806 198 E CB -0.005 29.659 29.700 -0.060 0.000 0.750 198 E HN 0.343 nan 8.360 nan 0.000 0.458 199 K N 0.571 120.898 120.400 -0.121 0.000 2.057 199 K HA -0.151 4.171 4.320 0.003 0.000 0.206 199 K C 2.053 178.541 176.600 -0.187 0.000 1.050 199 K CA 1.470 57.686 56.287 -0.118 0.000 0.935 199 K CB -0.031 32.412 32.500 -0.096 0.000 0.715 199 K HN 0.020 nan 8.250 nan 0.000 0.439 200 Q N -0.108 119.483 119.800 -0.349 0.000 2.050 200 Q HA 0.038 4.380 4.340 0.003 0.000 0.202 200 Q C 2.063 177.791 176.000 -0.454 0.000 0.980 200 Q CA 1.955 57.328 55.803 -0.716 0.000 0.840 200 Q CB -0.617 27.277 28.738 -1.407 0.000 0.898 200 Q HN 0.397 nan 8.270 nan 0.000 0.424 201 A N 0.842 123.494 122.820 -0.280 0.000 1.978 201 A HA -0.194 4.128 4.320 0.003 0.000 0.220 201 A C 1.758 179.325 177.584 -0.027 0.000 1.170 201 A CA 1.550 53.527 52.037 -0.100 0.000 0.636 201 A CB -0.503 18.453 19.000 -0.073 0.000 0.810 201 A HN 0.350 nan 8.150 nan 0.000 0.448 202 N N -0.706 117.969 118.700 -0.043 0.000 2.515 202 N HA -0.092 4.650 4.740 0.003 0.000 0.185 202 N C 1.679 177.204 175.510 0.025 0.000 1.109 202 N CA 1.150 54.199 53.050 -0.002 0.000 0.903 202 N CB 0.075 38.553 38.487 -0.014 0.000 0.969 202 N HN 0.897 nan 8.380 nan 0.000 0.450 203 Q N 0.198 120.016 119.800 0.030 0.000 2.281 203 Q HA 0.182 4.524 4.340 0.003 0.000 0.215 203 Q C 0.473 176.561 176.000 0.147 0.000 0.867 203 Q CA -0.124 55.727 55.803 0.079 0.000 0.940 203 Q CB 0.645 29.425 28.738 0.070 0.000 1.111 203 Q HN 0.180 nan 8.270 nan 0.000 0.513 204 I N 2.436 123.112 120.570 0.177 0.000 2.428 204 I HA 0.265 4.437 4.170 0.003 0.000 0.289 204 I C -0.597 175.614 176.117 0.156 0.000 1.019 204 I CA -0.715 60.719 61.300 0.225 0.000 1.351 204 I CB 0.753 38.956 38.000 0.338 0.000 1.412 204 I HN 0.102 nan 8.210 nan 0.000 0.513 205 R N 7.177 127.751 120.500 0.123 0.000 2.357 205 R HA 0.536 4.878 4.340 0.003 0.000 0.296 205 R C -0.962 175.385 176.300 0.079 0.000 1.052 205 R CA -0.005 56.156 56.100 0.102 0.000 0.988 205 R CB 0.739 31.081 30.300 0.070 0.000 1.025 205 R HN 0.522 nan 8.270 nan 0.000 0.469 206 I N 5.093 125.734 120.570 0.118 0.000 2.411 206 I HA 0.275 4.447 4.170 0.003 0.000 0.284 206 I C -0.561 175.668 176.117 0.186 0.000 1.012 206 I CA -0.532 60.834 61.300 0.110 0.000 1.119 206 I CB 0.980 39.042 38.000 0.104 0.000 1.261 206 I HN 0.277 nan 8.210 nan 0.000 0.448 207 L N 5.278 126.572 121.223 0.118 0.000 2.360 207 L HA 0.433 4.775 4.340 0.003 0.000 0.271 207 L C -0.610 176.462 176.870 0.336 0.000 1.057 207 L CA -0.963 53.975 54.840 0.163 0.000 0.803 207 L CB 0.972 43.082 42.059 0.085 0.000 1.207 207 L HN 0.427 nan 8.230 nan 0.000 0.445 208 Y N 0.268 120.687 120.300 0.198 0.000 2.313 208 Y HA 0.497 5.049 4.550 0.003 0.000 0.332 208 Y C 0.660 176.660 175.900 0.166 0.000 1.071 208 Y CA -0.879 57.377 58.100 0.259 0.000 1.169 208 Y CB 1.709 40.263 38.460 0.157 0.000 1.192 208 Y HN 0.564 nan 8.280 nan 0.000 0.487 209 G N 3.807 112.257 108.800 -0.584 0.000 3.863 209 G HA2 0.346 4.307 3.960 0.003 0.000 0.290 209 G HA3 0.346 4.307 3.960 0.003 0.000 0.290 209 G C 0.370 174.859 174.900 -0.686 0.000 1.018 209 G CA 0.111 44.919 45.100 -0.486 0.000 0.824 209 G HN 1.039 nan 8.290 nan 0.000 0.507 210 G N 0.350 108.365 108.800 -1.308 0.000 2.509 210 G HA2 0.392 4.353 3.960 0.003 0.000 0.269 210 G HA3 0.392 4.353 3.960 0.003 0.000 0.269 210 G C 0.125 174.837 174.900 -0.313 0.000 1.416 210 G CA -0.264 44.378 45.100 -0.763 0.000 1.052 210 G HN 0.192 nan 8.290 nan 0.000 0.542 211 S N -0.379 115.254 115.700 -0.112 0.000 2.443 211 S HA 0.343 4.814 4.470 0.003 0.000 0.284 211 S C -0.119 174.524 174.600 0.073 0.000 1.206 211 S CA -0.301 57.890 58.200 -0.014 0.000 1.074 211 S CB 0.632 63.822 63.200 -0.018 0.000 0.963 211 S HN 0.409 nan 8.310 nan 0.000 0.501 212 V N 4.979 124.919 119.914 0.044 0.000 2.495 212 V HA 0.543 4.664 4.120 0.003 0.000 0.298 212 V C -0.094 175.972 176.094 -0.045 0.000 1.031 212 V CA -0.874 61.429 62.300 0.005 0.000 0.871 212 V CB 1.556 33.336 31.823 -0.072 0.000 0.988 212 V HN 0.984 nan 8.190 nan 0.000 0.432 213 N N 1.107 119.764 118.700 -0.072 0.000 3.102 213 N HA 0.350 5.092 4.740 0.003 0.000 0.299 213 N C 0.756 176.210 175.510 -0.094 0.000 1.482 213 N CA -0.168 52.850 53.050 -0.053 0.000 0.785 213 N CB 0.776 39.253 38.487 -0.017 0.000 1.680 213 N HN 0.445 nan 8.380 nan 0.000 0.594 214 T N -3.947 110.571 114.554 -0.060 0.000 3.035 214 T HA -0.061 4.290 4.350 0.003 0.000 0.268 214 T C 1.077 175.743 174.700 -0.057 0.000 1.109 214 T CA 1.267 63.325 62.100 -0.069 0.000 1.119 214 T CB -0.276 68.569 68.868 -0.038 0.000 0.900 214 T HN 0.648 nan 8.240 nan 0.000 0.503 215 E N 2.092 122.267 120.200 -0.041 0.000 2.102 215 E HA -0.083 4.269 4.350 0.003 0.000 0.190 215 E C 1.900 178.482 176.600 -0.031 0.000 0.971 215 E CA 0.912 57.295 56.400 -0.029 0.000 0.821 215 E CB 0.066 29.756 29.700 -0.015 0.000 0.777 215 E HN 0.654 nan 8.360 nan 0.000 0.460 216 N N 0.361 119.039 118.700 -0.037 0.000 2.299 216 N HA -0.072 4.670 4.740 0.003 0.000 0.187 216 N C 1.841 177.330 175.510 -0.035 0.000 1.099 216 N CA 0.738 53.772 53.050 -0.027 0.000 0.867 216 N CB -0.719 37.763 38.487 -0.008 0.000 0.974 216 N HN 0.330 nan 8.380 nan 0.000 0.477 217 C N 0.010 119.249 119.300 -0.103 0.000 2.432 217 C HA -0.051 4.411 4.460 0.003 0.000 0.277 217 C C 2.925 177.940 174.990 0.042 0.000 1.249 217 C CA 0.951 59.875 59.018 -0.156 0.000 1.725 217 C CB -1.397 26.085 27.740 -0.429 0.000 2.028 217 C HN 0.561 nan 8.230 nan 0.000 0.477 218 S N 3.209 118.909 115.700 0.000 0.000 2.370 218 S HA -0.210 4.261 4.470 0.003 0.000 0.226 218 S C 1.876 176.491 174.600 0.026 0.000 1.033 218 S CA 2.277 60.491 58.200 0.023 0.000 1.011 218 S CB -1.293 61.908 63.200 0.001 0.000 0.852 218 S HN 0.977 nan 8.310 nan 0.000 0.457 219 S N 1.718 117.424 115.700 0.010 0.000 2.447 219 S HA 0.139 4.610 4.470 0.003 0.000 0.233 219 S C 1.818 176.409 174.600 -0.016 0.000 1.006 219 S CA 0.798 58.995 58.200 -0.004 0.000 0.957 219 S CB -0.696 62.497 63.200 -0.013 0.000 0.773 219 S HN 0.520 nan 8.310 nan 0.000 0.507 220 L N -0.084 121.151 121.223 0.021 0.000 2.084 220 L HA 0.218 4.560 4.340 0.003 0.000 0.202 220 L C 2.491 179.330 176.870 -0.052 0.000 1.074 220 L CA 0.657 55.489 54.840 -0.012 0.000 0.757 220 L CB -0.444 41.691 42.059 0.127 0.000 0.918 220 L HN 0.263 nan 8.230 nan 0.000 0.444 221 I N -0.013 120.583 120.570 0.044 0.000 2.423 221 I HA -0.282 3.890 4.170 0.003 0.000 0.254 221 I C 2.416 178.439 176.117 -0.157 0.000 1.151 221 I CA 1.437 62.626 61.300 -0.184 0.000 1.421 221 I CB -0.274 37.665 38.000 -0.102 0.000 1.079 221 I HN 0.283 nan 8.210 nan 0.000 0.431 222 Q N 0.323 120.093 119.800 -0.051 0.000 2.364 222 Q HA -0.052 4.290 4.340 0.003 0.000 0.207 222 Q C 0.587 176.575 176.000 -0.019 0.000 0.970 222 Q CA 0.494 56.290 55.803 -0.011 0.000 0.888 222 Q CB -0.382 28.358 28.738 0.004 0.000 0.951 222 Q HN 0.557 nan 8.270 nan 0.000 0.469 223 Q N 0.834 120.596 119.800 -0.064 0.000 2.364 223 Q HA -0.023 4.319 4.340 0.003 0.000 0.267 223 Q C 1.179 177.160 176.000 -0.032 0.000 0.999 223 Q CA 0.042 55.807 55.803 -0.063 0.000 0.886 223 Q CB 0.711 29.378 28.738 -0.120 0.000 1.243 223 Q HN 0.134 nan 8.270 nan 0.000 0.415 224 E N 1.753 121.952 120.200 -0.003 0.000 2.086 224 E HA -0.207 4.145 4.350 0.003 0.000 0.200 224 E C 0.173 176.802 176.600 0.047 0.000 1.012 224 E CA 1.484 57.901 56.400 0.029 0.000 0.812 224 E CB 0.289 30.004 29.700 0.025 0.000 0.743 224 E HN 0.567 nan 8.360 nan 0.000 0.453 225 D N -0.381 120.039 120.400 0.034 0.000 2.388 225 D HA 0.130 4.771 4.640 0.003 0.000 0.221 225 D C 0.132 176.496 176.300 0.107 0.000 1.133 225 D CA -0.005 54.050 54.000 0.092 0.000 0.831 225 D CB 0.649 41.529 40.800 0.133 0.000 0.962 225 D HN 0.139 nan 8.370 nan 0.000 0.502 226 I N 1.666 122.195 120.570 -0.068 0.000 2.330 226 I HA 0.089 4.261 4.170 0.003 0.000 0.289 226 I C 0.357 176.384 176.117 -0.151 0.000 1.001 226 I CA -0.323 60.853 61.300 -0.206 0.000 1.193 226 I CB 1.464 39.196 38.000 -0.447 0.000 1.345 226 I HN -0.278 nan 8.210 nan 0.000 0.461 227 D N 5.681 126.054 120.400 -0.046 0.000 2.424 227 D HA 0.325 4.966 4.640 0.003 0.000 0.220 227 D C 0.725 176.914 176.300 -0.184 0.000 1.150 227 D CA 0.267 54.273 54.000 0.011 0.000 0.831 227 D CB 1.301 42.239 40.800 0.230 0.000 0.981 227 D HN 0.817 nan 8.370 nan 0.000 0.500 228 G N -0.063 108.415 108.800 -0.535 0.000 2.339 228 G HA2 0.246 4.208 3.960 0.003 0.000 0.275 228 G HA3 0.246 4.208 3.960 0.003 0.000 0.275 228 G C -1.618 172.770 174.900 -0.854 0.000 1.323 228 G CA -1.007 43.702 45.100 -0.651 0.000 0.927 228 G HN 0.053 nan 8.290 nan 0.000 0.486 229 F N -1.463 118.594 119.950 0.179 0.000 2.726 229 F HA 0.840 5.368 4.527 0.002 0.000 0.324 229 F C -0.568 175.341 175.800 0.182 0.000 1.140 229 F CA -0.984 57.118 58.000 0.171 0.000 0.964 229 F CB 2.019 41.104 39.000 0.141 0.000 1.399 229 F HN 0.543 nan 8.300 nan 0.000 0.491 230 L N 2.028 123.447 121.223 0.327 0.000 2.485 230 L HA 0.656 4.997 4.340 0.003 0.000 0.260 230 L C -1.429 175.555 176.870 0.189 0.000 0.998 230 L CA -0.447 54.525 54.840 0.220 0.000 0.883 230 L CB 1.065 43.180 42.059 0.093 0.000 1.196 230 L HN 0.367 nan 8.230 nan 0.000 0.443 231 V N 5.013 125.063 119.914 0.227 0.000 2.530 231 V HA 0.601 4.722 4.120 0.003 0.000 0.282 231 V C 1.138 177.294 176.094 0.103 0.000 1.048 231 V CA 0.405 62.809 62.300 0.172 0.000 0.997 231 V CB 0.701 32.698 31.823 0.289 0.000 0.987 231 V HN 0.843 nan 8.190 nan 0.000 0.477 232 G N 2.708 111.561 108.800 0.089 0.000 3.287 232 G HA2 0.006 3.968 3.960 0.003 0.000 0.172 232 G HA3 0.006 3.968 3.960 0.003 0.000 0.172 232 G C 0.994 175.941 174.900 0.078 0.000 1.922 232 G CA 0.001 45.151 45.100 0.084 0.000 0.952 232 G HN 0.601 nan 8.290 nan 0.000 0.520 233 N N 1.134 119.871 118.700 0.061 0.000 2.192 233 N HA -0.149 4.593 4.740 0.003 0.000 0.188 233 N C 2.264 177.805 175.510 0.051 0.000 1.013 233 N CA 1.209 54.285 53.050 0.043 0.000 0.863 233 N CB -0.316 38.187 38.487 0.027 0.000 0.990 233 N HN 0.350 nan 8.380 nan 0.000 0.430 234 A N 0.793 123.657 122.820 0.073 0.000 2.125 234 A HA -0.094 4.227 4.320 0.003 0.000 0.219 234 A C 2.215 179.899 177.584 0.166 0.000 1.156 234 A CA 1.523 53.629 52.037 0.115 0.000 0.671 234 A CB -0.419 18.652 19.000 0.119 0.000 0.794 234 A HN 0.428 nan 8.150 nan 0.000 0.459 235 S N -0.931 114.794 115.700 0.042 0.000 2.603 235 S HA 0.209 4.681 4.470 0.003 0.000 0.220 235 S C 1.104 175.758 174.600 0.091 0.000 0.967 235 S CA 0.282 58.318 58.200 -0.273 0.000 0.920 235 S CB -0.354 62.551 63.200 -0.492 0.000 0.773 235 S HN 0.430 nan 8.310 nan 0.000 0.529 236 L N 0.189 121.433 121.223 0.035 0.000 2.653 236 L HA 0.397 4.738 4.340 0.003 0.000 0.231 236 L C 0.294 177.120 176.870 -0.074 0.000 1.153 236 L CA 0.027 54.774 54.840 -0.155 0.000 0.933 236 L CB -0.002 41.950 42.059 -0.179 0.000 1.175 236 L HN 0.148 nan 8.230 nan 0.000 0.473 237 K N -0.585 119.874 120.400 0.099 0.000 2.340 237 K HA 0.282 4.604 4.320 0.003 0.000 0.244 237 K C 0.325 177.096 176.600 0.286 0.000 0.973 237 K CA -0.684 55.677 56.287 0.123 0.000 0.828 237 K CB 2.049 34.612 32.500 0.105 0.000 1.226 237 K HN -0.152 nan 8.250 nan 0.000 0.437 238 E N 0.394 120.722 120.200 0.212 0.000 2.153 238 E HA -0.160 4.192 4.350 0.003 0.000 0.194 238 E C 1.313 178.074 176.600 0.268 0.000 0.988 238 E CA 1.552 58.125 56.400 0.289 0.000 0.811 238 E CB 0.061 29.856 29.700 0.157 0.000 0.746 238 E HN 0.600 nan 8.360 nan 0.000 0.466 239 S N 0.377 116.186 115.700 0.182 0.000 2.584 239 S HA -0.139 4.333 4.470 0.003 0.000 0.240 239 S C 1.566 176.238 174.600 0.119 0.000 0.975 239 S CA 0.157 58.427 58.200 0.116 0.000 0.949 239 S CB -0.398 62.848 63.200 0.076 0.000 0.761 239 S HN 0.263 nan 8.310 nan 0.000 0.536 240 F N 3.684 123.656 119.950 0.037 0.000 2.171 240 F HA -0.106 4.423 4.527 0.003 0.000 0.300 240 F C 2.203 177.889 175.800 -0.190 0.000 1.090 240 F CA 1.204 59.161 58.000 -0.071 0.000 1.293 240 F CB -0.696 38.269 39.000 -0.060 0.000 1.013 240 F HN 0.201 nan 8.300 nan 0.000 0.486 241 V N -1.936 117.826 119.914 -0.254 0.000 2.568 241 V HA -0.260 3.861 4.120 0.003 0.000 0.253 241 V C 1.918 177.852 176.094 -0.266 0.000 1.072 241 V CA 2.260 64.376 62.300 -0.306 0.000 1.084 241 V CB -0.993 30.788 31.823 -0.069 0.000 0.676 241 V HN 0.190 nan 8.190 nan 0.000 0.469 242 D N 0.523 120.810 120.400 -0.187 0.000 2.183 242 D HA 0.027 4.669 4.640 0.003 0.000 0.203 242 D C 2.091 178.260 176.300 -0.218 0.000 0.969 242 D CA 1.514 55.426 54.000 -0.148 0.000 0.842 242 D CB -0.126 40.625 40.800 -0.082 0.000 0.957 242 D HN 0.522 nan 8.370 nan 0.000 0.484 243 I N 0.583 120.952 120.570 -0.335 0.000 2.252 243 I HA -0.198 3.973 4.170 0.003 0.000 0.245 243 I C 2.297 178.166 176.117 -0.414 0.000 1.102 243 I CA 0.628 61.687 61.300 -0.403 0.000 1.385 243 I CB -0.070 37.641 38.000 -0.481 0.000 1.064 243 I HN -0.048 nan 8.210 nan 0.000 0.414 244 I N 0.800 121.018 120.570 -0.586 0.000 2.163 244 I HA -0.331 3.841 4.170 0.003 0.000 0.243 244 I C 2.412 178.376 176.117 -0.256 0.000 1.085 244 I CA 1.570 62.586 61.300 -0.472 0.000 1.347 244 I CB -0.474 37.170 38.000 -0.593 0.000 1.044 244 I HN 0.171 nan 8.210 nan 0.000 0.408 245 K N 0.695 120.970 120.400 -0.209 0.000 2.211 245 K HA -0.172 4.150 4.320 0.003 0.000 0.204 245 K C 2.151 178.719 176.600 -0.055 0.000 1.047 245 K CA 1.751 57.977 56.287 -0.103 0.000 0.935 245 K CB -0.248 32.206 32.500 -0.077 0.000 0.728 245 K HN 0.449 nan 8.250 nan 0.000 0.452 246 S N 0.091 115.753 115.700 -0.065 0.000 2.481 246 S HA -0.004 4.468 4.470 0.003 0.000 0.231 246 S C 1.758 176.384 174.600 0.042 0.000 0.996 246 S CA 0.714 58.909 58.200 -0.009 0.000 0.942 246 S CB 0.175 63.362 63.200 -0.021 0.000 0.768 246 S HN 0.257 nan 8.310 nan 0.000 0.520 247 A N 0.245 123.092 122.820 0.045 0.000 2.348 247 A HA 0.582 4.903 4.320 0.003 0.000 0.224 247 A C 0.794 178.502 177.584 0.208 0.000 1.227 247 A CA -0.448 51.662 52.037 0.123 0.000 0.885 247 A CB -0.219 18.828 19.000 0.078 0.000 0.933 247 A HN 0.532 nan 8.150 nan 0.000 0.506 248 M N 0.000 119.655 119.600 0.092 0.000 2.572 248 M HA 0.000 4.482 4.480 0.003 0.000 0.227 248 M CA 0.000 55.343 55.300 0.072 0.000 0.988 248 M CB 0.000 32.618 32.600 0.030 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411