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 1mr9_1_X DATA FIRST_RESID 2 DATA SEQUENCE GPNPXKXYPI EGNKSVQFIK PILEKLENVE VGEYSYYDSK NGETFDKQIL DATA SEQUENCE YHYPILNDKL KIGKFCSIGP GVTIIXNGAN HRXDGSTYPF NLFGNGWEKH DATA SEQUENCE XPKLDQLPIK GDTIIGNDVW IGKDVVIXPG VKIGDGAIVA ANSVVVKDIA DATA SEQUENCE PYXLAGGNPA NEIKQRFDQD TINQLLDIKW WNWPIDIINE NIDKILDNSI DATA SEQUENCE IR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.022 174.900 0.203 0.000 0.946 2 G CA 0.000 45.184 45.100 0.140 0.000 0.502 3 P HA 0.225 nan 4.420 nan 0.000 0.268 3 P C -0.914 176.637 177.300 0.419 0.000 1.208 3 P CA -0.379 62.917 63.100 0.327 0.000 0.777 3 P CB 0.630 32.582 31.700 0.420 0.000 0.875 4 N N 2.726 121.620 118.700 0.323 0.000 2.414 4 N HA 0.191 4.931 4.740 -0.000 0.000 0.256 4 N C -2.246 173.417 175.510 0.256 0.000 1.029 4 N CA -2.156 51.034 53.050 0.234 0.000 0.948 4 N CB 0.327 38.902 38.487 0.146 0.000 1.102 4 N HN 0.193 nan 8.380 nan 0.000 0.496 10 P HA -0.079 nan 4.420 nan 0.000 0.216 10 P C 0.030 177.271 177.300 -0.097 0.000 1.150 10 P CA 1.551 64.508 63.100 -0.238 0.000 0.837 10 P CB 0.501 31.776 31.700 -0.709 0.000 0.786 11 I N -0.149 120.366 120.570 -0.092 0.000 2.412 11 I HA 0.164 4.334 4.170 -0.000 0.000 0.279 11 I C 0.488 176.582 176.117 -0.037 0.000 1.063 11 I CA -0.841 60.424 61.300 -0.058 0.000 1.193 11 I CB 0.475 38.426 38.000 -0.082 0.000 1.370 11 I HN -0.124 nan 8.210 nan 0.000 0.479 12 E N 4.809 124.999 120.200 -0.017 0.000 2.529 12 E HA 0.045 4.395 4.350 -0.000 0.000 0.259 12 E C 1.260 177.831 176.600 -0.048 0.000 0.966 12 E CA 1.206 57.591 56.400 -0.025 0.000 0.937 12 E CB 0.458 30.154 29.700 -0.006 0.000 0.923 12 E HN 0.916 nan 8.360 nan 0.000 0.468 13 G N 4.345 113.099 108.800 -0.076 0.000 2.176 13 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 13 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 13 G C 0.396 175.243 174.900 -0.088 0.000 0.979 13 G CA 0.369 45.423 45.100 -0.076 0.000 0.641 13 G HN 0.683 nan 8.290 nan 0.000 0.530 14 N N 0.247 118.885 118.700 -0.104 0.000 2.598 14 N HA 0.415 5.155 4.740 -0.000 0.000 0.309 14 N C 1.594 177.015 175.510 -0.148 0.000 1.645 14 N CA 0.766 53.755 53.050 -0.102 0.000 0.936 14 N CB -0.279 38.163 38.487 -0.074 0.000 1.323 14 N HN 0.446 nan 8.380 nan 0.000 0.497 15 K N 0.066 120.301 120.400 -0.275 0.000 2.678 15 K HA -0.070 4.250 4.320 -0.000 0.000 0.194 15 K C 1.290 177.734 176.600 -0.260 0.000 1.031 15 K CA 1.347 57.279 56.287 -0.592 0.000 0.961 15 K CB -0.880 31.219 32.500 -0.669 0.000 0.793 15 K HN 0.447 nan 8.250 nan 0.000 0.492 16 S N -0.731 114.922 115.700 -0.078 0.000 2.468 16 S HA 0.111 4.581 4.470 -0.000 0.000 0.226 16 S C 0.892 175.545 174.600 0.087 0.000 1.051 16 S CA 0.072 58.281 58.200 0.015 0.000 0.943 16 S CB 0.161 63.350 63.200 -0.018 0.000 0.810 16 S HN 0.274 nan 8.310 nan 0.000 0.509 17 V N 3.049 123.010 119.914 0.078 0.000 2.508 17 V HA 0.229 4.349 4.120 -0.000 0.000 0.281 17 V C -0.136 176.079 176.094 0.202 0.000 1.041 17 V CA 0.020 62.390 62.300 0.117 0.000 1.016 17 V CB 0.711 32.528 31.823 -0.010 0.000 0.984 17 V HN 0.391 nan 8.190 nan 0.000 0.478 18 Q N 3.684 123.637 119.800 0.255 0.000 2.309 18 Q HA 0.531 4.870 4.340 -0.000 0.000 0.264 18 Q C -0.940 175.209 176.000 0.247 0.000 1.008 18 Q CA -0.374 55.557 55.803 0.213 0.000 0.853 18 Q CB 2.476 31.390 28.738 0.295 0.000 1.314 18 Q HN 0.672 nan 8.270 nan 0.000 0.448 19 F N 2.896 122.890 119.950 0.073 0.000 2.410 19 F HA 0.180 4.707 4.527 -0.000 0.000 0.348 19 F C 1.411 177.199 175.800 -0.020 0.000 1.106 19 F CA -0.606 57.411 58.000 0.028 0.000 1.163 19 F CB 0.837 39.822 39.000 -0.025 0.000 1.129 19 F HN 0.604 nan 8.300 nan 0.000 0.516 20 I N -0.003 120.662 120.570 0.157 0.000 3.265 20 I HA -0.006 4.164 4.170 -0.000 0.000 0.282 20 I C 2.108 178.241 176.117 0.026 0.000 1.207 20 I CA 0.309 61.650 61.300 0.069 0.000 1.449 20 I CB -0.264 37.741 38.000 0.008 0.000 1.121 20 I HN 0.568 nan 8.210 nan 0.000 0.442 21 K N 2.145 122.525 120.400 -0.033 0.000 2.063 21 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 21 K C -0.438 176.135 176.600 -0.045 0.000 1.048 21 K CA 1.842 58.089 56.287 -0.066 0.000 0.928 21 K CB -0.950 31.463 32.500 -0.145 0.000 0.713 21 K HN 0.263 nan 8.250 nan 0.000 0.442 22 P HA -0.134 nan 4.420 nan 0.000 0.215 22 P C 1.220 178.507 177.300 -0.022 0.000 1.153 22 P CA 1.347 64.431 63.100 -0.027 0.000 0.853 22 P CB 0.024 31.717 31.700 -0.011 0.000 0.788 23 I N -1.568 118.995 120.570 -0.010 0.000 2.353 23 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 23 I C 1.965 178.079 176.117 -0.004 0.000 1.119 23 I CA 1.193 62.486 61.300 -0.011 0.000 1.417 23 I CB -0.498 37.506 38.000 0.006 0.000 1.078 23 I HN -0.137 nan 8.210 nan 0.000 0.421 24 L N 0.214 121.442 121.223 0.008 0.000 2.591 24 L HA 0.003 4.343 4.340 -0.000 0.000 0.228 24 L C 1.954 178.819 176.870 -0.009 0.000 1.133 24 L CA 0.131 54.975 54.840 0.006 0.000 0.880 24 L CB -0.346 41.732 42.059 0.032 0.000 1.033 24 L HN 0.133 nan 8.230 nan 0.000 0.450 25 E N 1.785 121.975 120.200 -0.016 0.000 2.510 25 E HA -0.190 4.160 4.350 -0.000 0.000 0.202 25 E C 1.855 178.442 176.600 -0.022 0.000 1.072 25 E CA 0.890 57.277 56.400 -0.022 0.000 0.883 25 E CB 0.059 29.742 29.700 -0.027 0.000 0.818 25 E HN 0.558 nan 8.360 nan 0.000 0.548 26 K N -0.735 119.651 120.400 -0.023 0.000 2.308 26 K HA 0.095 4.415 4.320 -0.000 0.000 0.197 26 K C 0.390 176.970 176.600 -0.033 0.000 1.049 26 K CA -0.017 56.255 56.287 -0.026 0.000 0.991 26 K CB -0.015 32.470 32.500 -0.025 0.000 0.836 26 K HN 0.016 nan 8.250 nan 0.000 0.500 27 L N 3.288 124.491 121.223 -0.033 0.000 2.433 27 L HA 0.167 4.507 4.340 -0.000 0.000 0.275 27 L C 0.599 177.435 176.870 -0.057 0.000 1.128 27 L CA -0.061 54.749 54.840 -0.050 0.000 0.875 27 L CB 0.266 42.304 42.059 -0.035 0.000 1.171 27 L HN 0.359 nan 8.230 nan 0.000 0.463 28 E N 3.108 123.257 120.200 -0.084 0.000 2.398 28 E HA 0.043 4.393 4.350 -0.000 0.000 0.263 28 E C 0.765 177.301 176.600 -0.106 0.000 1.046 28 E CA -0.329 56.023 56.400 -0.081 0.000 0.908 28 E CB 0.055 29.706 29.700 -0.082 0.000 0.963 28 E HN 0.779 nan 8.360 nan 0.000 0.431 29 N N -1.245 117.428 118.700 -0.046 0.000 2.714 29 N HA -0.145 4.595 4.740 -0.000 0.000 0.250 29 N C -0.791 174.771 175.510 0.088 0.000 1.117 29 N CA 1.123 54.176 53.050 0.006 0.000 0.719 29 N CB -1.774 36.708 38.487 -0.008 0.000 1.081 29 N HN 0.510 nan 8.380 nan 0.000 0.557 30 V N -0.158 119.787 119.914 0.052 0.000 2.604 30 V HA 0.445 4.565 4.120 -0.000 0.000 0.305 30 V C 0.283 176.394 176.094 0.028 0.000 1.043 30 V CA -0.716 61.629 62.300 0.074 0.000 0.888 30 V CB 2.798 34.666 31.823 0.074 0.000 0.995 30 V HN 0.047 nan 8.190 nan 0.000 0.429 31 E N 2.275 122.486 120.200 0.020 0.000 2.222 31 E HA 0.780 5.130 4.350 -0.000 0.000 0.267 31 E C -1.853 174.737 176.600 -0.017 0.000 0.884 31 E CA -0.533 55.865 56.400 -0.004 0.000 0.764 31 E CB 2.515 32.211 29.700 -0.007 0.000 1.169 31 E HN 0.483 nan 8.360 nan 0.000 0.413 32 V N 2.359 122.250 119.914 -0.038 0.000 2.577 32 V HA 0.353 4.472 4.120 -0.000 0.000 0.294 32 V C 0.390 176.423 176.094 -0.102 0.000 1.052 32 V CA -0.984 61.279 62.300 -0.061 0.000 0.891 32 V CB 1.600 33.395 31.823 -0.046 0.000 1.017 32 V HN 0.805 nan 8.190 nan 0.000 0.436 33 G N 3.271 111.997 108.800 -0.124 0.000 2.636 33 G HA2 0.443 4.403 3.960 -0.000 0.000 0.246 33 G HA3 0.443 4.403 3.960 -0.000 0.000 0.246 33 G C 0.074 174.819 174.900 -0.258 0.000 1.216 33 G CA -0.221 44.784 45.100 -0.158 0.000 0.854 33 G HN 0.775 nan 8.290 nan 0.000 0.572 34 E N -0.563 119.435 120.200 -0.336 0.000 2.342 34 E HA 0.126 4.476 4.350 -0.000 0.000 0.257 34 E C -0.097 176.056 176.600 -0.744 0.000 1.150 34 E CA -0.658 55.394 56.400 -0.579 0.000 0.926 34 E CB 0.576 29.867 29.700 -0.680 0.000 1.074 34 E HN 0.696 nan 8.360 nan 0.000 0.449 35 Y N -1.758 117.994 120.300 -0.914 0.000 4.535 35 Y HA -0.295 4.255 4.550 -0.000 0.000 0.301 35 Y C 0.715 176.324 175.900 -0.485 0.000 1.046 35 Y CA 1.157 58.656 58.100 -1.001 0.000 1.970 35 Y CB -1.580 36.234 38.460 -1.078 0.000 1.093 35 Y HN 0.357 nan 8.280 nan 0.000 0.460 36 S N 1.078 116.622 115.700 -0.259 0.000 2.552 36 S HA 0.291 4.761 4.470 -0.000 0.000 0.289 36 S C -0.452 174.248 174.600 0.167 0.000 1.304 36 S CA 0.329 58.511 58.200 -0.031 0.000 1.063 36 S CB 0.280 63.407 63.200 -0.122 0.000 0.848 36 S HN 0.348 nan 8.310 nan 0.000 0.499 37 Y N 1.089 121.467 120.300 0.129 0.000 2.581 37 Y HA 0.741 5.291 4.550 -0.000 0.000 0.345 37 Y C -1.394 174.571 175.900 0.109 0.000 1.036 37 Y CA -1.681 56.557 58.100 0.230 0.000 1.042 37 Y CB 1.032 39.684 38.460 0.320 0.000 1.289 37 Y HN 0.564 nan 8.280 nan 0.000 0.471 38 Y N 2.041 122.302 120.300 -0.065 0.000 2.442 38 Y HA 0.456 5.006 4.550 -0.000 0.000 0.344 38 Y C -1.678 174.261 175.900 0.066 0.000 0.976 38 Y CA -1.344 56.623 58.100 -0.222 0.000 1.040 38 Y CB 1.954 40.216 38.460 -0.330 0.000 1.228 38 Y HN 0.898 nan 8.280 nan 0.000 0.451 39 D N 3.694 123.735 120.400 -0.598 0.000 2.373 39 D HA 0.248 4.888 4.640 -0.000 0.000 0.227 39 D C -0.836 174.981 176.300 -0.805 0.000 1.091 39 D CA -0.099 53.645 54.000 -0.426 0.000 0.840 39 D CB 1.110 41.827 40.800 -0.138 0.000 1.060 39 D HN 0.476 nan 8.370 nan 0.000 0.502 40 S N 3.534 118.986 115.700 -0.412 0.000 2.531 40 S HA 0.064 4.534 4.470 -0.000 0.000 0.279 40 S C 1.290 175.862 174.600 -0.048 0.000 1.305 40 S CA -0.412 57.716 58.200 -0.119 0.000 1.058 40 S CB 0.923 64.242 63.200 0.198 0.000 0.899 40 S HN 0.548 nan 8.310 nan 0.000 0.493 41 K N 3.957 124.381 120.400 0.039 0.000 2.009 41 K HA -0.049 4.271 4.320 -0.000 0.000 0.210 41 K C 1.100 177.731 176.600 0.052 0.000 1.049 41 K CA 2.145 58.462 56.287 0.050 0.000 0.929 41 K CB 0.057 32.615 32.500 0.096 0.000 0.714 41 K HN 0.685 nan 8.250 nan 0.000 0.440 42 N N -4.016 114.734 118.700 0.082 0.000 2.324 42 N HA 0.169 4.909 4.740 -0.000 0.000 0.235 42 N C 0.738 176.290 175.510 0.071 0.000 1.162 42 N CA 0.875 53.963 53.050 0.063 0.000 0.834 42 N CB 1.872 40.395 38.487 0.060 0.000 1.354 42 N HN 0.334 nan 8.380 nan 0.000 0.471 43 G N 1.033 109.900 108.800 0.111 0.000 3.655 43 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 43 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 43 G C -0.314 174.683 174.900 0.161 0.000 0.933 43 G CA -0.217 44.954 45.100 0.118 0.000 0.856 43 G HN 0.208 nan 8.290 nan 0.000 0.523 44 E N 2.943 123.239 120.200 0.159 0.000 2.708 44 E HA 0.160 4.510 4.350 -0.000 0.000 0.260 44 E C 0.558 177.290 176.600 0.220 0.000 0.937 44 E CA 1.014 57.505 56.400 0.151 0.000 0.953 44 E CB -0.161 29.618 29.700 0.131 0.000 0.915 44 E HN 0.521 nan 8.360 nan 0.000 0.487 45 T N 0.724 115.366 114.554 0.146 0.000 2.766 45 T HA 0.173 4.523 4.350 -0.000 0.000 0.295 45 T C 0.694 175.410 174.700 0.026 0.000 1.024 45 T CA -0.562 61.621 62.100 0.137 0.000 1.018 45 T CB 0.293 69.208 68.868 0.079 0.000 1.002 45 T HN 0.468 nan 8.240 nan 0.000 0.532 46 F N 1.431 121.237 119.950 -0.241 0.000 2.615 46 F HA 0.077 4.604 4.527 -0.000 0.000 0.297 46 F C 1.806 177.443 175.800 -0.273 0.000 1.124 46 F CA 0.260 57.963 58.000 -0.494 0.000 1.451 46 F CB -0.438 38.202 39.000 -0.599 0.000 1.103 46 F HN 0.690 nan 8.300 nan 0.000 0.569 47 D N -0.346 119.942 120.400 -0.187 0.000 2.310 47 D HA -0.170 4.469 4.640 -0.000 0.000 0.212 47 D C 1.333 177.488 176.300 -0.241 0.000 0.965 47 D CA 0.801 54.680 54.000 -0.203 0.000 0.879 47 D CB -0.642 40.105 40.800 -0.088 0.000 0.921 47 D HN 0.266 nan 8.370 nan 0.000 0.510 48 K N -0.019 120.244 120.400 -0.227 0.000 2.459 48 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 48 K C 1.315 177.749 176.600 -0.276 0.000 1.030 48 K CA 0.258 56.428 56.287 -0.195 0.000 1.026 48 K CB 0.220 32.654 32.500 -0.109 0.000 0.809 48 K HN 0.201 nan 8.250 nan 0.000 0.504 49 Q N 0.483 120.001 119.800 -0.471 0.000 2.392 49 Q HA 0.188 4.528 4.340 -0.000 0.000 0.203 49 Q C 0.633 176.305 176.000 -0.547 0.000 0.917 49 Q CA 0.272 55.746 55.803 -0.547 0.000 0.939 49 Q CB 0.573 28.785 28.738 -0.877 0.000 1.063 49 Q HN 0.264 nan 8.270 nan 0.000 0.516 50 I N 2.563 122.838 120.570 -0.493 0.000 2.276 50 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 50 I C -0.066 175.908 176.117 -0.239 0.000 1.109 50 I CA -0.204 60.891 61.300 -0.342 0.000 1.229 50 I CB -0.134 37.714 38.000 -0.254 0.000 1.452 50 I HN -0.098 nan 8.210 nan 0.000 0.497 51 L N 6.312 127.387 121.223 -0.248 0.000 2.357 51 L HA 0.319 4.659 4.340 -0.000 0.000 0.273 51 L C 0.047 176.789 176.870 -0.213 0.000 1.080 51 L CA -0.755 53.875 54.840 -0.350 0.000 0.803 51 L CB 0.331 42.126 42.059 -0.441 0.000 1.174 51 L HN 0.513 nan 8.230 nan 0.000 0.443 52 Y N 0.256 120.466 120.300 -0.149 0.000 3.389 52 Y HA -0.286 4.264 4.550 -0.000 0.000 0.213 52 Y C 0.380 175.912 175.900 -0.613 0.000 1.272 52 Y CA 0.210 58.085 58.100 -0.374 0.000 1.444 52 Y CB -1.931 36.356 38.460 -0.287 0.000 1.445 52 Y HN 0.596 nan 8.280 nan 0.000 0.583 53 H N 0.504 119.348 119.070 -0.378 0.000 2.623 53 H HA 0.434 4.990 4.556 -0.000 0.000 0.299 53 H C -0.848 174.448 175.328 -0.053 0.000 1.052 53 H CA -0.958 54.935 56.048 -0.258 0.000 1.231 53 H CB 0.539 30.230 29.762 -0.118 0.000 1.389 53 H HN 0.099 nan 8.280 nan 0.000 0.469 54 Y N 4.962 125.356 120.300 0.157 0.000 2.393 54 Y HA 0.235 4.785 4.550 -0.000 0.000 0.341 54 Y C -1.816 174.068 175.900 -0.027 0.000 0.988 54 Y CA -3.371 54.742 58.100 0.021 0.000 1.078 54 Y CB 1.226 39.711 38.460 0.042 0.000 1.203 54 Y HN 0.628 nan 8.280 nan 0.000 0.453 55 P HA -0.094 nan 4.420 nan 0.000 0.223 55 P C 1.537 178.864 177.300 0.044 0.000 1.151 55 P CA 0.838 63.940 63.100 0.002 0.000 0.787 55 P CB 0.504 32.185 31.700 -0.031 0.000 0.788 56 I N -1.034 119.580 120.570 0.074 0.000 2.676 56 I HA -0.067 4.103 4.170 -0.000 0.000 0.259 56 I C 1.629 177.790 176.117 0.074 0.000 1.194 56 I CA 1.094 62.428 61.300 0.056 0.000 1.473 56 I CB -0.713 37.309 38.000 0.038 0.000 1.096 56 I HN -0.166 nan 8.210 nan 0.000 0.443 57 L N 0.347 121.641 121.223 0.117 0.000 2.599 57 L HA 0.057 4.397 4.340 -0.000 0.000 0.230 57 L C 1.005 177.920 176.870 0.076 0.000 1.141 57 L CA 0.223 55.123 54.840 0.100 0.000 0.877 57 L CB -0.631 41.502 42.059 0.124 0.000 1.009 57 L HN 0.304 nan 8.230 nan 0.000 0.447 58 N N 1.872 120.616 118.700 0.074 0.000 2.693 58 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 58 N C -0.594 174.957 175.510 0.068 0.000 1.033 58 N CA 1.080 54.166 53.050 0.059 0.000 0.747 58 N CB -0.545 37.964 38.487 0.037 0.000 0.964 58 N HN 0.513 nan 8.380 nan 0.000 0.540 59 D N -0.669 119.791 120.400 0.100 0.000 2.210 59 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 59 D C 0.582 176.970 176.300 0.147 0.000 1.078 59 D CA -0.215 53.832 54.000 0.079 0.000 0.875 59 D CB 0.965 41.779 40.800 0.023 0.000 1.175 59 D HN 0.354 nan 8.370 nan 0.000 0.440 60 K N 0.908 121.352 120.400 0.073 0.000 2.098 60 K HA 0.587 4.907 4.320 -0.000 0.000 0.258 60 K C -0.843 175.770 176.600 0.020 0.000 0.973 60 K CA -0.949 55.388 56.287 0.083 0.000 0.898 60 K CB 1.065 33.591 32.500 0.043 0.000 1.057 60 K HN 0.496 nan 8.250 nan 0.000 0.447 61 L N 1.554 122.808 121.223 0.052 0.000 2.372 61 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 61 L C -0.859 176.018 176.870 0.012 0.000 0.988 61 L CA -0.601 54.234 54.840 -0.008 0.000 0.833 61 L CB 1.549 43.586 42.059 -0.037 0.000 1.236 61 L HN 0.735 nan 8.230 nan 0.000 0.410 62 K N 6.966 127.360 120.400 -0.011 0.000 2.244 62 K HA 0.664 4.984 4.320 -0.000 0.000 0.260 62 K C -1.101 175.480 176.600 -0.032 0.000 0.951 62 K CA -0.691 55.585 56.287 -0.017 0.000 0.826 62 K CB 2.401 34.888 32.500 -0.022 0.000 1.108 62 K HN 0.523 nan 8.250 nan 0.000 0.433 63 I N 1.011 121.559 120.570 -0.037 0.000 2.740 63 I HA 0.328 4.498 4.170 -0.000 0.000 0.303 63 I C 0.744 176.803 176.117 -0.097 0.000 1.044 63 I CA -0.900 60.363 61.300 -0.060 0.000 1.064 63 I CB 2.059 40.037 38.000 -0.037 0.000 1.249 63 I HN 0.782 nan 8.210 nan 0.000 0.433 64 G N 3.746 112.461 108.800 -0.141 0.000 2.666 64 G HA2 0.377 4.337 3.960 -0.000 0.000 0.207 64 G HA3 0.377 4.337 3.960 -0.000 0.000 0.207 64 G C -0.427 174.347 174.900 -0.210 0.000 1.481 64 G CA -0.443 44.540 45.100 -0.196 0.000 1.071 64 G HN 0.519 nan 8.290 nan 0.000 0.572 65 K N -1.121 119.112 120.400 -0.277 0.000 2.208 65 K HA 0.431 4.751 4.320 -0.000 0.000 0.247 65 K C -0.801 175.726 176.600 -0.122 0.000 0.953 65 K CA -0.740 55.403 56.287 -0.239 0.000 0.837 65 K CB 1.597 34.033 32.500 -0.107 0.000 1.131 65 K HN 0.268 nan 8.250 nan 0.000 0.431 66 F N -0.612 119.328 119.950 -0.017 0.000 3.079 66 F HA -0.297 4.230 4.527 -0.000 0.000 0.274 66 F C 0.161 175.980 175.800 0.032 0.000 0.940 66 F CA -0.028 58.020 58.000 0.081 0.000 0.932 66 F CB -2.098 36.982 39.000 0.133 0.000 0.891 66 F HN 0.357 nan 8.300 nan 0.000 0.722 67 C N 0.500 119.836 119.300 0.061 0.000 2.459 67 C HA 0.624 5.084 4.460 -0.000 0.000 0.374 67 C C 0.852 175.843 174.990 0.001 0.000 1.241 67 C CA -0.469 58.553 59.018 0.007 0.000 2.352 67 C CB 1.275 28.962 27.740 -0.088 0.000 2.490 67 C HN 0.470 nan 8.230 nan 0.000 0.583 68 S N 3.128 118.810 115.700 -0.030 0.000 2.530 68 S HA 0.591 5.061 4.470 -0.000 0.000 0.322 68 S C -0.725 173.760 174.600 -0.191 0.000 1.085 68 S CA -0.402 57.621 58.200 -0.295 0.000 1.096 68 S CB 0.503 63.700 63.200 -0.005 0.000 0.988 68 S HN 0.485 nan 8.310 nan 0.000 0.466 69 I N 2.933 123.243 120.570 -0.432 0.000 2.382 69 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 69 I C 0.980 177.018 176.117 -0.133 0.000 1.007 69 I CA -0.376 60.812 61.300 -0.187 0.000 1.142 69 I CB 0.610 38.444 38.000 -0.278 0.000 1.289 69 I HN 0.724 nan 8.210 nan 0.000 0.453 70 G N 7.297 116.097 108.800 0.001 0.000 2.651 70 G HA2 0.453 4.413 3.960 -0.000 0.000 0.260 70 G HA3 0.453 4.413 3.960 -0.000 0.000 0.260 70 G C -2.710 172.157 174.900 -0.054 0.000 1.216 70 G CA -0.906 44.191 45.100 -0.005 0.000 0.913 70 G HN 0.326 nan 8.290 nan 0.000 0.535 71 P HA 0.200 nan 4.420 nan 0.000 0.269 71 P C 0.885 178.251 177.300 0.110 0.000 1.209 71 P CA 1.260 64.316 63.100 -0.074 0.000 0.776 71 P CB 0.893 32.564 31.700 -0.048 0.000 0.876 72 G N 0.612 109.549 108.800 0.228 0.000 2.168 72 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 72 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 72 G C 0.168 175.185 174.900 0.196 0.000 0.977 72 G CA 0.003 45.218 45.100 0.191 0.000 0.659 72 G HN 0.524 nan 8.290 nan 0.000 0.533 73 V N 1.535 121.631 119.914 0.303 0.000 2.715 73 V HA 0.591 4.711 4.120 -0.000 0.000 0.299 73 V C 0.907 177.124 176.094 0.206 0.000 1.054 73 V CA 0.851 63.303 62.300 0.252 0.000 1.077 73 V CB 1.333 33.341 31.823 0.308 0.000 0.972 73 V HN 0.873 nan 8.190 nan 0.000 0.484 74 T N 2.441 117.045 114.554 0.083 0.000 2.952 74 T HA 0.714 5.064 4.350 -0.000 0.000 0.305 74 T C -0.921 173.758 174.700 -0.036 0.000 1.064 74 T CA -0.592 61.485 62.100 -0.038 0.000 1.008 74 T CB 1.444 70.279 68.868 -0.055 0.000 1.078 74 T HN 0.331 nan 8.240 nan 0.000 0.459 75 I N 3.638 124.146 120.570 -0.103 0.000 2.362 75 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 75 I C -0.159 175.897 176.117 -0.102 0.000 0.994 75 I CA -1.182 60.069 61.300 -0.082 0.000 1.158 75 I CB 1.076 39.027 38.000 -0.083 0.000 1.315 75 I HN 0.465 nan 8.210 nan 0.000 0.451 79 G N 0.720 109.366 108.800 -0.256 0.000 2.559 79 G HA2 0.035 3.995 3.960 -0.000 0.000 0.216 79 G HA3 0.035 3.995 3.960 -0.000 0.000 0.216 79 G C 1.404 176.173 174.900 -0.218 0.000 1.126 79 G CA 1.122 46.032 45.100 -0.317 0.000 0.778 79 G HN 0.329 nan 8.290 nan 0.000 0.543 80 A N 0.150 122.765 122.820 -0.342 0.000 2.072 80 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 80 A C 1.152 178.569 177.584 -0.278 0.000 1.156 80 A CA 0.010 51.665 52.037 -0.637 0.000 0.701 80 A CB -0.037 18.564 19.000 -0.664 0.000 0.816 80 A HN 0.263 nan 8.150 nan 0.000 0.458 81 N N 0.882 119.503 118.700 -0.133 0.000 2.488 81 N HA 0.151 4.891 4.740 -0.000 0.000 0.274 81 N C -0.448 175.103 175.510 0.068 0.000 1.111 81 N CA 0.113 53.142 53.050 -0.034 0.000 0.974 81 N CB 0.241 38.706 38.487 -0.037 0.000 1.089 81 N HN 0.479 nan 8.380 nan 0.000 0.465 82 H N 1.005 120.022 119.070 -0.087 0.000 2.597 82 H HA 0.152 4.708 4.556 -0.000 0.000 0.370 82 H C 0.698 176.007 175.328 -0.032 0.000 1.281 82 H CA -0.212 55.800 56.048 -0.059 0.000 1.422 82 H CB 1.656 31.383 29.762 -0.057 0.000 1.524 82 H HN 0.303 nan 8.280 nan 0.000 0.607 86 G N 1.095 109.915 108.800 0.033 0.000 2.825 86 G HA2 0.352 4.312 3.960 -0.000 0.000 0.191 86 G HA3 0.352 4.312 3.960 -0.000 0.000 0.191 86 G C -0.776 174.158 174.900 0.056 0.000 1.708 86 G CA 0.400 45.521 45.100 0.036 0.000 0.813 86 G HN 0.172 nan 8.290 nan 0.000 0.799 87 S N 0.810 116.563 115.700 0.088 0.000 2.438 87 S HA 0.412 4.881 4.470 -0.000 0.000 0.293 87 S C 1.706 176.395 174.600 0.148 0.000 1.141 87 S CA 0.537 58.813 58.200 0.127 0.000 1.080 87 S CB 0.989 64.306 63.200 0.195 0.000 0.978 87 S HN 0.740 nan 8.310 nan 0.000 0.479 88 T N 2.908 117.546 114.554 0.140 0.000 2.822 88 T HA -0.163 4.186 4.350 -0.000 0.000 0.270 88 T C 0.804 175.646 174.700 0.237 0.000 1.064 88 T CA 0.800 63.016 62.100 0.194 0.000 1.131 88 T CB -0.714 68.247 68.868 0.155 0.000 0.858 88 T HN 0.684 nan 8.240 nan 0.000 0.483 89 Y N 4.646 124.953 120.300 0.010 0.000 2.717 89 Y HA 0.254 4.804 4.550 -0.000 0.000 0.330 89 Y C -2.227 173.529 175.900 -0.240 0.000 1.217 89 Y CA -2.178 55.812 58.100 -0.183 0.000 1.506 89 Y CB 0.800 38.933 38.460 -0.544 0.000 1.268 89 Y HN 0.095 nan 8.280 nan 0.000 0.561 90 P HA 0.153 nan 4.420 nan 0.000 0.219 90 P C -0.157 177.053 177.300 -0.150 0.000 1.847 90 P CA -0.078 62.806 63.100 -0.360 0.000 1.110 90 P CB -0.386 31.042 31.700 -0.453 0.000 1.839 91 F N 1.562 121.564 119.950 0.087 0.000 2.154 91 F HA -0.275 4.252 4.527 -0.000 0.000 0.301 91 F C 2.232 178.341 175.800 0.514 0.000 1.087 91 F CA 1.660 59.818 58.000 0.264 0.000 1.274 91 F CB -1.194 37.559 39.000 -0.411 0.000 1.009 91 F HN 0.216 nan 8.300 nan 0.000 0.485 92 N N 0.894 119.853 118.700 0.432 0.000 2.272 92 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 92 N C 1.780 177.400 175.510 0.183 0.000 1.014 92 N CA 0.980 54.218 53.050 0.312 0.000 0.870 92 N CB -0.979 37.605 38.487 0.161 0.000 0.975 92 N HN 0.259 nan 8.380 nan 0.000 0.433 93 L N -0.329 120.901 121.223 0.011 0.000 2.089 93 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 93 L C 1.086 177.727 176.870 -0.382 0.000 1.079 93 L CA 1.707 56.299 54.840 -0.413 0.000 0.758 93 L CB -0.672 40.755 42.059 -1.054 0.000 0.891 93 L HN 0.111 nan 8.230 nan 0.000 0.433 94 F N -1.617 118.450 119.950 0.194 0.000 2.682 94 F HA 0.322 4.849 4.527 -0.000 0.000 0.308 94 F C 1.857 177.734 175.800 0.129 0.000 1.093 94 F CA 0.267 58.362 58.000 0.159 0.000 1.244 94 F CB -0.628 38.497 39.000 0.208 0.000 1.052 94 F HN 0.137 nan 8.300 nan 0.000 0.573 95 G N 1.445 110.447 108.800 0.337 0.000 2.684 95 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.332 95 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.332 95 G C 0.691 175.689 174.900 0.163 0.000 1.306 95 G CA 0.612 45.852 45.100 0.233 0.000 1.002 95 G HN 0.393 nan 8.290 nan 0.000 0.545 96 N N 1.319 120.061 118.700 0.071 0.000 2.701 96 N HA -0.195 4.545 4.740 -0.000 0.000 0.252 96 N C 1.529 177.044 175.510 0.008 0.000 1.002 96 N CA 2.677 55.728 53.050 0.003 0.000 0.758 96 N CB -1.359 37.089 38.487 -0.066 0.000 0.937 96 N HN 2.367 nan 8.380 nan 0.000 0.538 97 G N -1.783 107.075 108.800 0.097 0.000 2.376 97 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.208 97 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.208 97 G C 0.499 175.607 174.900 0.346 0.000 1.032 97 G CA 0.186 45.382 45.100 0.160 0.000 0.641 97 G HN 0.287 nan 8.290 nan 0.000 0.503 98 W N 3.007 124.434 121.300 0.211 0.000 2.937 98 W HA 0.263 4.923 4.660 -0.000 0.000 0.245 98 W C 2.357 179.067 176.519 0.319 0.000 1.306 98 W CA 1.030 58.614 57.345 0.399 0.000 1.470 98 W CB 0.029 29.764 29.460 0.458 0.000 1.132 98 W HN 0.657 nan 8.180 nan 0.000 0.675 99 E N 1.491 121.898 120.200 0.344 0.000 2.208 99 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 99 E C 1.533 178.185 176.600 0.087 0.000 0.988 99 E CA 1.446 57.965 56.400 0.199 0.000 0.828 99 E CB -0.628 29.144 29.700 0.122 0.000 0.763 99 E HN 0.391 nan 8.360 nan 0.000 0.478 100 K N 0.504 120.891 120.400 -0.022 0.000 2.103 100 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 100 K C 1.203 177.717 176.600 -0.143 0.000 1.048 100 K CA 1.000 57.210 56.287 -0.128 0.000 0.930 100 K CB -0.706 31.661 32.500 -0.222 0.000 0.716 100 K HN 0.182 nan 8.250 nan 0.000 0.444 104 K N 0.750 121.161 120.400 0.017 0.000 2.336 104 K HA 0.172 4.492 4.320 -0.000 0.000 0.262 104 K C 1.468 178.077 176.600 0.014 0.000 0.992 104 K CA -0.477 55.818 56.287 0.013 0.000 0.927 104 K CB 0.443 32.950 32.500 0.011 0.000 0.956 104 K HN 0.335 nan 8.250 nan 0.000 0.495 105 L N 1.935 123.167 121.223 0.014 0.000 1.994 105 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 105 L C 1.247 178.127 176.870 0.015 0.000 1.071 105 L CA 1.848 56.698 54.840 0.017 0.000 0.745 105 L CB -0.809 41.260 42.059 0.017 0.000 0.892 105 L HN 0.779 nan 8.230 nan 0.000 0.431 106 D N -0.175 120.232 120.400 0.012 0.000 2.248 106 D HA -0.303 4.337 4.640 -0.000 0.000 0.189 106 D C 2.035 178.342 176.300 0.011 0.000 1.011 106 D CA 1.494 55.500 54.000 0.010 0.000 0.868 106 D CB -0.182 40.623 40.800 0.009 0.000 0.931 106 D HN 0.359 nan 8.370 nan 0.000 0.449 107 Q N -0.699 119.109 119.800 0.012 0.000 2.466 107 Q HA 0.167 4.507 4.340 -0.000 0.000 0.210 107 Q C 0.183 176.192 176.000 0.014 0.000 0.961 107 Q CA -0.083 55.727 55.803 0.013 0.000 0.953 107 Q CB 0.240 28.988 28.738 0.015 0.000 1.011 107 Q HN 0.314 nan 8.270 nan 0.000 0.516 108 L N 0.152 121.383 121.223 0.014 0.000 2.376 108 L HA 0.423 4.763 4.340 -0.000 0.000 0.267 108 L C -2.095 174.781 176.870 0.010 0.000 1.035 108 L CA -2.438 52.411 54.840 0.013 0.000 0.800 108 L CB 0.798 42.868 42.059 0.018 0.000 1.290 108 L HN -0.082 nan 8.230 nan 0.000 0.462 109 P HA 0.244 nan 4.420 nan 0.000 0.277 109 P C -0.734 176.564 177.300 -0.003 0.000 1.354 109 P CA -0.012 63.087 63.100 -0.000 0.000 0.891 109 P CB -0.016 31.680 31.700 -0.006 0.000 1.058 110 I N 4.317 124.887 120.570 -0.001 0.000 2.421 110 I HA 0.050 4.220 4.170 -0.000 0.000 0.291 110 I C 1.319 177.430 176.117 -0.009 0.000 1.089 110 I CA 0.235 61.533 61.300 -0.003 0.000 1.354 110 I CB 0.663 38.663 38.000 0.001 0.000 1.413 110 I HN 0.311 nan 8.210 nan 0.000 0.513 111 K N 4.380 124.770 120.400 -0.016 0.000 2.436 111 K HA 0.318 4.638 4.320 -0.000 0.000 0.198 111 K C 0.746 177.331 176.600 -0.024 0.000 1.174 111 K CA 0.305 56.578 56.287 -0.023 0.000 0.951 111 K CB 1.372 33.852 32.500 -0.032 0.000 1.040 111 K HN 0.901 nan 8.250 nan 0.000 0.536 112 G N 2.191 110.977 108.800 -0.023 0.000 2.483 112 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.521 112 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.521 112 G C -1.536 173.345 174.900 -0.032 0.000 1.278 112 G CA -0.799 44.289 45.100 -0.020 0.000 0.965 112 G HN 0.061 nan 8.290 nan 0.000 0.504 113 D N 0.383 120.767 120.400 -0.025 0.000 2.443 113 D HA 0.441 5.081 4.640 -0.000 0.000 0.239 113 D C 0.658 176.927 176.300 -0.052 0.000 1.136 113 D CA 0.619 54.598 54.000 -0.036 0.000 0.879 113 D CB 0.760 41.548 40.800 -0.019 0.000 1.195 113 D HN 0.416 nan 8.370 nan 0.000 0.443 114 T N 2.228 116.736 114.554 -0.077 0.000 2.723 114 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 114 T C 0.428 175.094 174.700 -0.056 0.000 0.925 114 T CA -0.264 61.792 62.100 -0.073 0.000 1.030 114 T CB -0.074 68.734 68.868 -0.100 0.000 0.905 114 T HN 0.151 nan 8.240 nan 0.000 0.502 115 I N 5.208 125.750 120.570 -0.046 0.000 2.355 115 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 115 I C -0.391 175.694 176.117 -0.053 0.000 0.999 115 I CA -0.618 60.656 61.300 -0.043 0.000 1.163 115 I CB 1.310 39.290 38.000 -0.034 0.000 1.316 115 I HN 0.466 nan 8.210 nan 0.000 0.454 116 I N 5.639 126.173 120.570 -0.061 0.000 2.389 116 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 116 I C 0.882 176.931 176.117 -0.114 0.000 0.999 116 I CA -0.285 60.967 61.300 -0.079 0.000 1.129 116 I CB 1.791 39.752 38.000 -0.065 0.000 1.288 116 I HN 0.585 nan 8.210 nan 0.000 0.444 117 G N 4.576 113.287 108.800 -0.147 0.000 2.489 117 G HA2 0.191 4.151 3.960 -0.000 0.000 0.271 117 G HA3 0.191 4.151 3.960 -0.000 0.000 0.271 117 G C -0.185 174.518 174.900 -0.329 0.000 1.427 117 G CA -0.445 44.526 45.100 -0.215 0.000 1.057 117 G HN 0.629 nan 8.290 nan 0.000 0.532 118 N N -0.983 117.377 118.700 -0.568 0.000 2.413 118 N HA 0.310 5.050 4.740 -0.000 0.000 0.266 118 N C -0.099 174.986 175.510 -0.709 0.000 1.238 118 N CA -0.161 52.387 53.050 -0.837 0.000 0.972 118 N CB 0.433 37.809 38.487 -1.852 0.000 1.210 118 N HN 0.580 nan 8.380 nan 0.000 0.547 119 D N -0.948 119.140 120.400 -0.521 0.000 2.720 119 D HA -0.165 4.475 4.640 -0.000 0.000 0.229 119 D C -1.194 175.020 176.300 -0.142 0.000 1.198 119 D CA 0.522 54.401 54.000 -0.202 0.000 0.639 119 D CB -0.487 40.219 40.800 -0.157 0.000 1.003 119 D HN 0.256 nan 8.370 nan 0.000 0.411 120 V N 0.086 119.936 119.914 -0.106 0.000 2.715 120 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 120 V C -1.177 174.982 176.094 0.109 0.000 1.054 120 V CA -0.925 61.352 62.300 -0.038 0.000 0.928 120 V CB 1.881 33.636 31.823 -0.113 0.000 1.007 120 V HN 0.292 nan 8.190 nan 0.000 0.437 121 W N 7.293 128.552 121.300 -0.067 0.000 2.475 121 W HA 0.809 5.469 4.660 -0.000 0.000 0.320 121 W C -1.591 174.898 176.519 -0.050 0.000 1.022 121 W CA -1.804 55.515 57.345 -0.044 0.000 1.240 121 W CB 1.100 30.562 29.460 0.003 0.000 1.328 121 W HN 0.575 nan 8.180 nan 0.000 0.439 122 I N 5.856 126.435 120.570 0.016 0.000 2.474 122 I HA 0.674 4.844 4.170 -0.000 0.000 0.294 122 I C 0.869 176.886 176.117 -0.167 0.000 1.005 122 I CA -0.660 60.537 61.300 -0.171 0.000 1.113 122 I CB 1.891 39.858 38.000 -0.055 0.000 1.289 122 I HN 0.567 nan 8.210 nan 0.000 0.436 123 G N 3.527 112.168 108.800 -0.266 0.000 2.461 123 G HA2 0.332 4.292 3.960 -0.000 0.000 0.329 123 G HA3 0.332 4.292 3.960 -0.000 0.000 0.329 123 G C -0.585 174.291 174.900 -0.040 0.000 1.170 123 G CA -0.739 44.264 45.100 -0.161 0.000 0.935 123 G HN 0.497 nan 8.290 nan 0.000 0.492 124 K N 0.907 121.315 120.400 0.012 0.000 2.454 124 K HA -0.143 4.177 4.320 -0.000 0.000 0.261 124 K C -0.228 176.381 176.600 0.015 0.000 1.053 124 K CA 1.278 57.580 56.287 0.024 0.000 1.159 124 K CB 0.039 32.553 32.500 0.024 0.000 0.786 124 K HN 0.652 nan 8.250 nan 0.000 0.485 125 D N 0.186 120.614 120.400 0.046 0.000 2.870 125 D HA -0.169 4.470 4.640 -0.000 0.000 0.228 125 D C -0.230 176.081 176.300 0.018 0.000 1.147 125 D CA 0.612 54.637 54.000 0.041 0.000 0.757 125 D CB -1.352 39.464 40.800 0.027 0.000 1.091 125 D HN 0.162 nan 8.370 nan 0.000 0.429 126 V N 0.486 120.409 119.914 0.014 0.000 2.715 126 V HA 0.188 4.308 4.120 -0.000 0.000 0.299 126 V C 0.972 177.075 176.094 0.015 0.000 1.054 126 V CA -0.316 61.981 62.300 -0.005 0.000 1.077 126 V CB 1.818 33.623 31.823 -0.029 0.000 0.972 126 V HN 0.001 nan 8.190 nan 0.000 0.484 127 V N 6.132 126.045 119.914 -0.001 0.000 2.398 127 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 127 V C 0.085 176.171 176.094 -0.012 0.000 1.026 127 V CA -0.513 61.786 62.300 -0.001 0.000 0.868 127 V CB 1.439 33.260 31.823 -0.003 0.000 0.982 127 V HN 0.544 nan 8.190 nan 0.000 0.443 131 G N 0.132 108.894 108.800 -0.064 0.000 2.147 131 G HA2 0.005 3.965 3.960 -0.000 0.000 0.244 131 G HA3 0.005 3.965 3.960 -0.000 0.000 0.244 131 G C 0.037 174.912 174.900 -0.041 0.000 1.005 131 G CA 0.054 45.124 45.100 -0.049 0.000 0.713 131 G HN 1.239 nan 8.290 nan 0.000 0.515 132 V N -2.381 117.506 119.914 -0.044 0.000 2.644 132 V HA 0.899 5.019 4.120 -0.000 0.000 0.295 132 V C 0.018 176.088 176.094 -0.039 0.000 1.053 132 V CA -1.185 61.092 62.300 -0.039 0.000 0.987 132 V CB 1.681 33.480 31.823 -0.040 0.000 1.006 132 V HN 0.194 nan 8.190 nan 0.000 0.472 133 K N 5.988 126.367 120.400 -0.034 0.000 2.464 133 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 133 K C -0.735 175.842 176.600 -0.039 0.000 1.000 133 K CA -0.139 56.127 56.287 -0.035 0.000 0.951 133 K CB 1.303 33.788 32.500 -0.025 0.000 1.183 133 K HN 0.744 nan 8.250 nan 0.000 0.445 134 I N 2.195 122.735 120.570 -0.051 0.000 2.365 134 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 134 I C 0.990 177.061 176.117 -0.078 0.000 1.004 134 I CA -0.622 60.641 61.300 -0.062 0.000 1.311 134 I CB 1.449 39.407 38.000 -0.071 0.000 1.401 134 I HN 0.604 nan 8.210 nan 0.000 0.491 135 G N 4.235 112.990 108.800 -0.075 0.000 2.507 135 G HA2 0.137 4.097 3.960 -0.000 0.000 0.271 135 G HA3 0.137 4.097 3.960 -0.000 0.000 0.271 135 G C -0.315 174.485 174.900 -0.166 0.000 1.189 135 G CA -0.529 44.523 45.100 -0.079 0.000 0.859 135 G HN 0.584 nan 8.290 nan 0.000 0.542 136 D N -0.125 120.162 120.400 -0.189 0.000 2.571 136 D HA 0.242 4.882 4.640 -0.000 0.000 0.231 136 D C 1.472 177.393 176.300 -0.632 0.000 1.133 136 D CA 1.964 55.740 54.000 -0.374 0.000 0.862 136 D CB 0.793 41.475 40.800 -0.197 0.000 1.179 136 D HN 0.924 nan 8.370 nan 0.000 0.474 137 G N 0.872 109.238 108.800 -0.723 0.000 2.162 137 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 137 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 137 G C 0.509 175.139 174.900 -0.450 0.000 0.976 137 G CA 0.390 44.902 45.100 -0.980 0.000 0.655 137 G HN 0.865 nan 8.290 nan 0.000 0.533 138 A N -0.452 122.206 122.820 -0.270 0.000 2.366 138 A HA 0.735 5.055 4.320 -0.000 0.000 0.249 138 A C 0.344 177.902 177.584 -0.044 0.000 1.084 138 A CA 0.207 52.173 52.037 -0.118 0.000 0.794 138 A CB 0.430 19.366 19.000 -0.106 0.000 1.034 138 A HN 0.864 nan 8.150 nan 0.000 0.491 139 I N 1.522 122.068 120.570 -0.040 0.000 2.418 139 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 139 I C -0.860 175.150 176.117 -0.177 0.000 1.008 139 I CA -0.707 60.544 61.300 -0.081 0.000 1.104 139 I CB 1.982 39.964 38.000 -0.030 0.000 1.264 139 I HN 0.267 nan 8.210 nan 0.000 0.438 140 V N 5.820 125.591 119.914 -0.239 0.000 2.364 140 V HA 0.455 4.575 4.120 -0.000 0.000 0.272 140 V C 0.828 176.724 176.094 -0.330 0.000 1.036 140 V CA -0.612 61.552 62.300 -0.227 0.000 0.880 140 V CB 1.162 32.884 31.823 -0.168 0.000 0.991 140 V HN 0.855 nan 8.190 nan 0.000 0.460 141 A N 4.523 127.184 122.820 -0.264 0.000 2.448 141 A HA 0.637 4.957 4.320 -0.000 0.000 0.239 141 A C 0.885 178.337 177.584 -0.221 0.000 1.080 141 A CA 0.388 52.263 52.037 -0.269 0.000 0.779 141 A CB 0.171 19.067 19.000 -0.173 0.000 1.026 141 A HN 1.374 nan 8.150 nan 0.000 0.499 142 A N 1.236 123.935 122.820 -0.201 0.000 2.406 142 A HA 0.385 4.705 4.320 -0.000 0.000 0.243 142 A C 0.904 178.439 177.584 -0.081 0.000 1.082 142 A CA 0.227 52.185 52.037 -0.132 0.000 0.786 142 A CB -0.306 18.639 19.000 -0.092 0.000 1.029 142 A HN 1.252 nan 8.150 nan 0.000 0.495 143 N N -0.370 118.298 118.700 -0.052 0.000 2.696 143 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 143 N C -0.230 175.255 175.510 -0.040 0.000 1.090 143 N CA 0.979 54.009 53.050 -0.033 0.000 0.716 143 N CB -1.284 37.188 38.487 -0.024 0.000 1.020 143 N HN 0.524 nan 8.380 nan 0.000 0.548 144 S N 0.228 115.895 115.700 -0.055 0.000 2.601 144 S HA 0.442 4.912 4.470 -0.000 0.000 0.271 144 S C 0.637 175.213 174.600 -0.040 0.000 1.305 144 S CA -0.554 57.614 58.200 -0.055 0.000 1.022 144 S CB 2.408 65.563 63.200 -0.076 0.000 0.940 144 S HN 0.108 nan 8.310 nan 0.000 0.525 145 V N 3.118 123.010 119.914 -0.036 0.000 2.350 145 V HA 0.290 4.410 4.120 -0.000 0.000 0.285 145 V C -0.475 175.599 176.094 -0.034 0.000 1.014 145 V CA -0.645 61.636 62.300 -0.030 0.000 0.831 145 V CB 1.414 33.222 31.823 -0.025 0.000 1.000 145 V HN 0.655 nan 8.190 nan 0.000 0.433 146 V N 6.514 126.407 119.914 -0.035 0.000 2.334 146 V HA 0.174 4.294 4.120 -0.000 0.000 0.267 146 V C 0.776 176.849 176.094 -0.035 0.000 1.040 146 V CA 0.087 62.364 62.300 -0.039 0.000 0.866 146 V CB 1.377 33.174 31.823 -0.043 0.000 1.019 146 V HN 0.804 nan 8.190 nan 0.000 0.468 147 V N 1.289 121.183 119.914 -0.033 0.000 3.380 147 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 147 V C 0.294 176.370 176.094 -0.029 0.000 1.434 147 V CA 0.711 62.993 62.300 -0.031 0.000 1.075 147 V CB -0.236 31.570 31.823 -0.029 0.000 0.954 147 V HN 0.734 nan 8.190 nan 0.000 0.444 148 K N -0.512 119.870 120.400 -0.030 0.000 2.522 148 K HA 0.642 4.962 4.320 -0.000 0.000 0.275 148 K C -1.098 175.485 176.600 -0.028 0.000 1.006 148 K CA -0.304 55.968 56.287 -0.026 0.000 0.890 148 K CB 0.343 32.830 32.500 -0.022 0.000 1.475 148 K HN 0.221 nan 8.250 nan 0.000 0.441 149 D N 0.991 121.377 120.400 -0.024 0.000 2.414 149 D HA 0.284 4.924 4.640 -0.000 0.000 0.242 149 D C -0.034 176.252 176.300 -0.024 0.000 1.129 149 D CA 0.196 54.182 54.000 -0.024 0.000 0.885 149 D CB 0.621 41.411 40.800 -0.017 0.000 1.198 149 D HN 0.482 nan 8.370 nan 0.000 0.437 150 I N 1.506 122.058 120.570 -0.030 0.000 2.339 150 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 150 I C 0.759 176.863 176.117 -0.022 0.000 0.994 150 I CA -0.987 60.295 61.300 -0.030 0.000 1.191 150 I CB 1.483 39.455 38.000 -0.045 0.000 1.343 150 I HN 0.275 nan 8.210 nan 0.000 0.458 151 A N 8.208 131.025 122.820 -0.005 0.000 2.409 151 A HA 0.392 4.712 4.320 -0.000 0.000 0.246 151 A C -2.330 175.266 177.584 0.019 0.000 1.099 151 A CA -0.877 51.169 52.037 0.015 0.000 0.789 151 A CB -0.634 18.385 19.000 0.032 0.000 1.053 151 A HN 0.464 nan 8.150 nan 0.000 0.503 152 P HA 0.251 nan 4.420 nan 0.000 0.265 152 P C -0.523 176.881 177.300 0.173 0.000 1.193 152 P CA 0.872 64.018 63.100 0.077 0.000 0.765 152 P CB -0.119 31.696 31.700 0.190 0.000 0.823 156 A N 2.505 125.274 122.820 -0.085 0.000 2.498 156 A HA 1.077 5.397 4.320 -0.000 0.000 0.298 156 A C -0.385 177.144 177.584 -0.092 0.000 1.075 156 A CA -0.098 51.894 52.037 -0.075 0.000 0.714 156 A CB 1.885 20.846 19.000 -0.065 0.000 1.299 156 A HN 1.816 nan 8.150 nan 0.000 0.407 157 G N -1.034 107.721 108.800 -0.075 0.000 2.667 157 G HA2 0.863 4.823 3.960 -0.000 0.000 0.294 157 G HA3 0.863 4.823 3.960 -0.000 0.000 0.294 157 G C -0.252 174.614 174.900 -0.057 0.000 1.467 157 G CA 0.325 45.379 45.100 -0.077 0.000 0.852 157 G HN 2.550 nan 8.290 nan 0.000 0.521 158 G N -0.657 108.111 108.800 -0.054 0.000 2.381 158 G HA2 0.312 4.272 3.960 -0.000 0.000 0.672 158 G HA3 0.312 4.272 3.960 -0.000 0.000 0.672 158 G C -0.996 173.882 174.900 -0.037 0.000 1.324 158 G CA -0.193 44.883 45.100 -0.041 0.000 0.975 158 G HN 1.340 nan 8.290 nan 0.000 0.593 159 N N 0.983 119.665 118.700 -0.030 0.000 2.690 159 N HA 0.510 5.250 4.740 -0.000 0.000 0.255 159 N C -2.273 173.223 175.510 -0.023 0.000 1.195 159 N CA -1.120 51.914 53.050 -0.026 0.000 0.790 159 N CB 1.415 39.888 38.487 -0.023 0.000 1.216 159 N HN 0.593 nan 8.380 nan 0.000 0.528 160 P HA 0.299 nan 4.420 nan 0.000 0.282 160 P C -0.470 176.812 177.300 -0.030 0.000 1.249 160 P CA -0.431 62.653 63.100 -0.027 0.000 0.806 160 P CB 1.414 33.099 31.700 -0.025 0.000 0.984 161 A N 2.983 125.782 122.820 -0.035 0.000 2.483 161 A HA 0.248 4.568 4.320 -0.000 0.000 0.238 161 A C 0.127 177.690 177.584 -0.036 0.000 1.070 161 A CA 0.071 52.083 52.037 -0.041 0.000 0.770 161 A CB -0.638 18.333 19.000 -0.049 0.000 1.008 161 A HN 0.739 nan 8.150 nan 0.000 0.497 162 N N -0.293 118.385 118.700 -0.036 0.000 2.321 162 N HA 0.410 5.150 4.740 -0.000 0.000 0.290 162 N C -1.179 174.310 175.510 -0.034 0.000 1.212 162 N CA -0.654 52.378 53.050 -0.031 0.000 0.767 162 N CB 1.419 39.891 38.487 -0.025 0.000 1.494 162 N HN 0.767 nan 8.380 nan 0.000 0.479 163 E N 0.517 120.700 120.200 -0.028 0.000 2.392 163 E HA 0.154 4.504 4.350 -0.000 0.000 0.264 163 E C 0.233 176.817 176.600 -0.026 0.000 1.024 163 E CA 0.349 56.733 56.400 -0.027 0.000 0.903 163 E CB 0.757 30.446 29.700 -0.018 0.000 0.963 163 E HN 0.435 nan 8.360 nan 0.000 0.432 164 I N 1.422 121.973 120.570 -0.031 0.000 3.345 164 I HA 0.216 4.386 4.170 -0.000 0.000 0.258 164 I C 0.598 176.701 176.117 -0.024 0.000 1.134 164 I CA 0.188 61.471 61.300 -0.029 0.000 1.457 164 I CB 0.353 38.330 38.000 -0.037 0.000 1.425 164 I HN 0.373 nan 8.210 nan 0.000 0.461 165 K N 1.139 121.523 120.400 -0.028 0.000 2.568 165 K HA 0.519 4.839 4.320 -0.000 0.000 0.273 165 K C -0.992 175.588 176.600 -0.033 0.000 0.951 165 K CA -0.676 55.595 56.287 -0.026 0.000 0.854 165 K CB 0.840 33.323 32.500 -0.029 0.000 1.424 165 K HN 0.094 nan 8.250 nan 0.000 0.427 166 Q N 1.184 120.970 119.800 -0.023 0.000 2.313 166 Q HA 0.179 4.519 4.340 -0.000 0.000 0.266 166 Q C 0.736 176.673 176.000 -0.105 0.000 0.989 166 Q CA -0.138 55.649 55.803 -0.027 0.000 0.890 166 Q CB 0.856 29.600 28.738 0.010 0.000 1.200 166 Q HN 0.611 nan 8.270 nan 0.000 0.396 167 R N 1.617 121.983 120.500 -0.223 0.000 2.092 167 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 167 R C -0.084 175.770 176.300 -0.743 0.000 1.119 167 R CA 1.091 56.831 56.100 -0.600 0.000 0.970 167 R CB 0.254 30.001 30.300 -0.922 0.000 0.864 167 R HN 0.373 nan 8.270 nan 0.000 0.440 168 F N -1.249 118.734 119.950 0.054 0.000 2.692 168 F HA 0.221 4.748 4.527 -0.000 0.000 0.320 168 F C 0.108 175.906 175.800 -0.003 0.000 1.123 168 F CA -2.102 55.902 58.000 0.007 0.000 0.961 168 F CB 0.314 39.286 39.000 -0.045 0.000 1.383 168 F HN -0.231 nan 8.300 nan 0.000 0.483 169 D N 0.026 120.545 120.400 0.198 0.000 2.335 169 D HA -0.020 4.620 4.640 -0.000 0.000 0.236 169 D C 0.902 177.249 176.300 0.078 0.000 1.297 169 D CA 0.385 54.444 54.000 0.098 0.000 0.906 169 D CB 0.680 41.518 40.800 0.063 0.000 1.164 169 D HN 0.360 nan 8.370 nan 0.000 0.469 170 Q N 0.083 119.913 119.800 0.051 0.000 2.435 170 Q HA -0.065 4.275 4.340 -0.000 0.000 0.207 170 Q C 0.734 176.751 176.000 0.027 0.000 0.956 170 Q CA 0.625 56.454 55.803 0.043 0.000 0.917 170 Q CB -0.004 28.756 28.738 0.037 0.000 0.997 170 Q HN 0.517 nan 8.270 nan 0.000 0.497 171 D N -0.917 119.494 120.400 0.018 0.000 2.120 171 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 171 D C 1.412 177.699 176.300 -0.022 0.000 0.972 171 D CA 1.164 55.165 54.000 0.001 0.000 0.837 171 D CB 0.346 41.145 40.800 -0.002 0.000 0.989 171 D HN 0.109 nan 8.370 nan 0.000 0.469 172 T N 1.149 115.681 114.554 -0.036 0.000 2.674 172 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 172 T C 2.122 176.729 174.700 -0.156 0.000 1.039 172 T CA 1.035 63.070 62.100 -0.107 0.000 1.150 172 T CB -0.180 68.601 68.868 -0.146 0.000 0.864 172 T HN 0.151 nan 8.240 nan 0.000 0.427 173 I N 1.683 122.173 120.570 -0.133 0.000 2.044 173 I HA -0.327 3.843 4.170 -0.000 0.000 0.234 173 I C 2.488 178.579 176.117 -0.044 0.000 1.031 173 I CA 1.442 62.637 61.300 -0.176 0.000 1.305 173 I CB -0.886 37.118 38.000 0.007 0.000 1.026 173 I HN 0.217 nan 8.210 nan 0.000 0.392 174 N N 0.923 119.629 118.700 0.010 0.000 2.055 174 N HA -0.292 4.448 4.740 -0.000 0.000 0.200 174 N C 1.817 177.335 175.510 0.013 0.000 1.037 174 N CA 1.903 54.969 53.050 0.027 0.000 0.881 174 N CB -0.766 37.734 38.487 0.022 0.000 1.075 174 N HN 0.456 nan 8.380 nan 0.000 0.470 175 Q N 0.123 119.916 119.800 -0.011 0.000 2.133 175 Q HA -0.126 4.213 4.340 -0.000 0.000 0.208 175 Q C 2.324 178.312 176.000 -0.020 0.000 0.991 175 Q CA 1.186 56.980 55.803 -0.015 0.000 0.867 175 Q CB -0.233 28.488 28.738 -0.027 0.000 0.911 175 Q HN 0.406 nan 8.270 nan 0.000 0.417 176 L N -0.002 121.199 121.223 -0.037 0.000 2.093 176 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 176 L C 2.159 179.056 176.870 0.045 0.000 1.085 176 L CA 0.721 55.561 54.840 0.000 0.000 0.755 176 L CB -0.228 41.810 42.059 -0.034 0.000 0.904 176 L HN 0.265 nan 8.230 nan 0.000 0.435 177 L N -0.199 121.094 121.223 0.116 0.000 2.275 177 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 177 L C 2.538 179.424 176.870 0.026 0.000 1.119 177 L CA 1.247 56.176 54.840 0.149 0.000 0.790 177 L CB -1.127 41.040 42.059 0.180 0.000 0.919 177 L HN 0.414 nan 8.230 nan 0.000 0.443 178 D N 0.233 120.628 120.400 -0.008 0.000 2.214 178 D HA -0.007 4.633 4.640 -0.000 0.000 0.217 178 D C 2.038 178.295 176.300 -0.072 0.000 0.973 178 D CA 0.546 54.532 54.000 -0.022 0.000 0.880 178 D CB -0.332 40.471 40.800 0.004 0.000 1.031 178 D HN 0.203 nan 8.370 nan 0.000 0.468 179 I N 0.167 120.692 120.570 -0.074 0.000 2.423 179 I HA -0.152 4.018 4.170 -0.000 0.000 0.254 179 I C 0.409 176.335 176.117 -0.319 0.000 1.151 179 I CA 0.946 62.212 61.300 -0.056 0.000 1.421 179 I CB -0.225 37.788 38.000 0.022 0.000 1.079 179 I HN 0.209 nan 8.210 nan 0.000 0.431 180 K N 1.682 121.720 120.400 -0.603 0.000 4.116 180 K HA -0.216 4.104 4.320 -0.000 0.000 0.277 180 K C 0.843 176.474 176.600 -1.614 0.000 0.835 180 K CA 0.628 56.141 56.287 -1.290 0.000 0.740 180 K CB -1.287 30.720 32.500 -0.821 0.000 1.714 180 K HN 0.673 nan 8.250 nan 0.000 0.433 181 W N 0.373 120.641 121.300 -1.721 0.000 2.342 181 W HA -0.228 4.432 4.660 -0.000 0.000 0.297 181 W C 1.272 177.120 176.519 -1.118 0.000 1.213 181 W CA 1.373 57.402 57.345 -2.193 0.000 1.251 181 W CB -1.414 26.974 29.460 -1.786 0.000 1.136 181 W HN 0.606 nan 8.180 nan 0.000 0.526 182 W N 2.120 122.783 121.300 -1.062 0.000 2.538 182 W HA -0.028 4.632 4.660 -0.000 0.000 0.254 182 W C 1.244 177.720 176.519 -0.072 0.000 1.249 182 W CA 1.054 58.042 57.345 -0.595 0.000 1.253 182 W CB -1.812 27.219 29.460 -0.715 0.000 1.130 182 W HN -0.243 nan 8.180 nan 0.000 0.618 183 N N -0.439 118.112 118.700 -0.249 0.000 2.446 183 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 183 N C 0.224 175.868 175.510 0.223 0.000 1.054 183 N CA 0.297 53.367 53.050 0.034 0.000 0.905 183 N CB -0.489 37.960 38.487 -0.064 0.000 0.973 183 N HN 0.022 nan 8.380 nan 0.000 0.448 184 W N 2.246 123.573 121.300 0.045 0.000 2.187 184 W HA 0.132 4.792 4.660 -0.000 0.000 0.348 184 W C -1.862 174.730 176.519 0.122 0.000 1.282 184 W CA -1.906 55.484 57.345 0.075 0.000 1.271 184 W CB -1.010 28.507 29.460 0.095 0.000 1.170 184 W HN -0.047 nan 8.180 nan 0.000 0.583 185 P HA -0.078 nan 4.420 nan 0.000 0.268 185 P C 1.127 178.570 177.300 0.239 0.000 1.204 185 P CA -0.024 63.206 63.100 0.216 0.000 0.768 185 P CB 0.452 32.221 31.700 0.116 0.000 0.842 186 I N 3.690 124.408 120.570 0.247 0.000 2.236 186 I HA -0.310 3.860 4.170 -0.000 0.000 0.249 186 I C 1.629 177.846 176.117 0.168 0.000 1.102 186 I CA 1.993 63.442 61.300 0.248 0.000 1.365 186 I CB -0.480 37.683 38.000 0.271 0.000 1.051 186 I HN 0.435 nan 8.210 nan 0.000 0.420 187 D N 0.001 120.476 120.400 0.126 0.000 2.183 187 D HA -0.191 4.449 4.640 -0.000 0.000 0.203 187 D C 2.182 178.510 176.300 0.048 0.000 0.969 187 D CA 1.493 55.539 54.000 0.076 0.000 0.842 187 D CB -0.660 40.173 40.800 0.055 0.000 0.957 187 D HN 0.485 nan 8.370 nan 0.000 0.484 188 I N 0.650 121.247 120.570 0.044 0.000 2.353 188 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 188 I C 2.716 178.887 176.117 0.089 0.000 1.119 188 I CA 0.377 61.666 61.300 -0.018 0.000 1.417 188 I CB -0.097 37.816 38.000 -0.145 0.000 1.078 188 I HN -0.097 nan 8.210 nan 0.000 0.421 189 I N 1.224 121.933 120.570 0.232 0.000 2.151 189 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 189 I C 2.007 178.189 176.117 0.109 0.000 1.080 189 I CA 1.543 63.010 61.300 0.279 0.000 1.339 189 I CB -0.434 37.732 38.000 0.277 0.000 1.039 189 I HN 0.336 nan 8.210 nan 0.000 0.409 190 N N 0.878 119.622 118.700 0.074 0.000 2.459 190 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 190 N C 1.747 177.260 175.510 0.005 0.000 1.046 190 N CA 1.343 54.410 53.050 0.027 0.000 0.904 190 N CB -0.219 38.291 38.487 0.039 0.000 0.964 190 N HN 0.513 nan 8.380 nan 0.000 0.444 191 E N 0.516 120.720 120.200 0.006 0.000 2.371 191 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 191 E C 1.025 177.609 176.600 -0.027 0.000 1.012 191 E CA 0.610 56.999 56.400 -0.019 0.000 0.860 191 E CB -0.378 29.300 29.700 -0.037 0.000 0.811 191 E HN 0.422 nan 8.360 nan 0.000 0.502 192 N N -0.771 117.920 118.700 -0.015 0.000 2.194 192 N HA 0.244 4.984 4.740 -0.000 0.000 0.231 192 N C 1.254 176.699 175.510 -0.108 0.000 1.247 192 N CA -0.023 53.010 53.050 -0.029 0.000 0.884 192 N CB 0.755 39.282 38.487 0.067 0.000 1.146 192 N HN 0.285 nan 8.380 nan 0.000 0.516 193 I N 1.387 121.887 120.570 -0.118 0.000 2.087 193 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 193 I C 1.836 177.839 176.117 -0.189 0.000 1.054 193 I CA 1.607 62.797 61.300 -0.184 0.000 1.311 193 I CB -0.152 37.774 38.000 -0.123 0.000 1.024 193 I HN 0.063 nan 8.210 nan 0.000 0.402 194 D N 0.906 121.231 120.400 -0.126 0.000 2.218 194 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 194 D C 2.170 178.395 176.300 -0.125 0.000 0.976 194 D CA 1.739 55.673 54.000 -0.110 0.000 0.853 194 D CB 0.125 40.880 40.800 -0.076 0.000 0.939 194 D HN 0.407 nan 8.370 nan 0.000 0.481 195 K N 0.128 120.447 120.400 -0.135 0.000 2.361 195 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 195 K C 1.857 178.334 176.600 -0.206 0.000 1.032 195 K CA -0.038 56.170 56.287 -0.133 0.000 1.048 195 K CB -0.290 32.157 32.500 -0.088 0.000 0.842 195 K HN 0.119 nan 8.250 nan 0.000 0.526 196 I N 0.312 120.690 120.570 -0.320 0.000 2.876 196 I HA 0.030 4.200 4.170 -0.000 0.000 0.264 196 I C 1.806 177.680 176.117 -0.405 0.000 1.204 196 I CA 0.512 61.477 61.300 -0.558 0.000 1.485 196 I CB 0.330 37.703 38.000 -1.045 0.000 1.103 196 I HN 0.176 nan 8.210 nan 0.000 0.446 197 L N 0.504 121.566 121.223 -0.269 0.000 2.492 197 L HA -0.054 4.286 4.340 -0.000 0.000 0.223 197 L C 1.168 177.973 176.870 -0.108 0.000 1.132 197 L CA 0.617 55.358 54.840 -0.165 0.000 0.850 197 L CB -0.283 41.697 42.059 -0.132 0.000 0.966 197 L HN 0.364 nan 8.230 nan 0.000 0.454 198 D N -2.872 117.450 120.400 -0.130 0.000 2.469 198 D HA -0.021 4.619 4.640 -0.000 0.000 0.213 198 D C 0.585 176.792 176.300 -0.155 0.000 1.135 198 D CA -0.336 53.601 54.000 -0.105 0.000 0.834 198 D CB -0.212 40.538 40.800 -0.084 0.000 1.009 198 D HN 0.142 nan 8.370 nan 0.000 0.507 199 N N -1.033 117.547 118.700 -0.200 0.000 2.925 199 N HA -0.217 4.523 4.740 -0.000 0.000 0.244 199 N C -0.078 175.312 175.510 -0.201 0.000 1.000 199 N CA 0.743 53.636 53.050 -0.262 0.000 0.895 199 N CB -1.018 37.199 38.487 -0.449 0.000 1.119 199 N HN 0.321 nan 8.380 nan 0.000 0.569 200 S N -0.467 115.143 115.700 -0.150 0.000 2.583 200 S HA 0.196 4.666 4.470 -0.000 0.000 0.239 200 S C 1.349 175.906 174.600 -0.073 0.000 0.966 200 S CA -0.318 57.820 58.200 -0.104 0.000 0.973 200 S CB -0.436 62.714 63.200 -0.085 0.000 0.794 200 S HN 0.462 nan 8.310 nan 0.000 0.463 201 I N -1.520 119.005 120.570 -0.075 0.000 2.716 201 I HA 0.121 4.291 4.170 -0.000 0.000 0.259 201 I C 2.047 178.182 176.117 0.029 0.000 1.172 201 I CA 0.420 61.724 61.300 0.008 0.000 1.478 201 I CB -0.604 37.419 38.000 0.039 0.000 1.104 201 I HN 0.159 nan 8.210 nan 0.000 0.439 202 I N 1.694 122.248 120.570 -0.026 0.000 2.194 202 I HA -0.264 3.906 4.170 -0.000 0.000 0.246 202 I C 2.282 178.392 176.117 -0.012 0.000 1.093 202 I CA 1.655 62.942 61.300 -0.023 0.000 1.355 202 I CB -0.577 37.379 38.000 -0.073 0.000 1.046 202 I HN 0.402 nan 8.210 nan 0.000 0.413 203 R N 0.000 120.484 120.500 -0.026 0.000 2.786 203 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 203 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 203 R CB 0.000 30.280 30.300 -0.032 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535