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 1u1x_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMHNYVIIDA FASVPLEGNP VAVFFDADDL PPAQMQRIAR EMNLSESTFV DATA SEQUENCE LKPRNGGDAL IRIFTPVNEL PFAGHPLLGT AIALGAHTDN HRLYLETQMG DATA SEQUENCE TIAFELERQN GSVIAASMDQ PIPTWTALGR DAELLKALGI SDSTFPIEIY DATA SEQUENCE HNGPRHVFVG LPSIDALSAL HPDHRALSNF HDMAINCFAG AGRRWRSRMF DATA SEQUENCE SPAYGVVEDA ATGSAAGPLA IHLARHGQIE FGQPVEILQG VEIGRPSLMF DATA SEQUENCE AKAEGRAEQL TRVEVSGNGV TFGRGTIVL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.367 175.328 0.065 0.000 0.993 0 H CA 0.000 56.078 56.048 0.049 0.000 1.023 0 H CB 0.000 29.830 29.762 0.113 0.000 1.292 1 M N 2.000 121.654 119.600 0.090 0.000 2.520 1 M HA 0.357 4.863 4.480 0.043 0.000 0.283 1 M C -1.262 174.943 176.300 -0.159 0.000 1.237 1 M CA -0.500 54.853 55.300 0.090 0.000 0.885 1 M CB 3.182 35.825 32.600 0.071 0.000 1.727 1 M HN 0.554 nan 8.290 nan 0.000 0.468 2 H N 0.640 119.852 119.070 0.235 0.000 2.689 2 H HA 0.442 5.025 4.556 0.044 0.000 0.346 2 H C -1.040 174.506 175.328 0.364 0.000 1.037 2 H CA -0.812 55.424 56.048 0.314 0.000 1.234 2 H CB 1.211 31.192 29.762 0.366 0.000 1.572 2 H HN 0.451 nan 8.280 nan 0.000 0.524 3 N N 2.134 121.057 118.700 0.372 0.000 2.530 3 N HA 0.174 4.940 4.740 0.043 0.000 0.277 3 N C -0.721 174.977 175.510 0.314 0.000 1.168 3 N CA -0.230 53.007 53.050 0.311 0.000 0.979 3 N CB 1.122 39.771 38.487 0.271 0.000 1.141 3 N HN 0.620 nan 8.380 nan 0.000 0.459 4 Y N -2.300 117.983 120.300 -0.028 0.000 2.609 4 Y HA 0.803 5.379 4.550 0.044 0.000 0.342 4 Y C -1.202 174.550 175.900 -0.246 0.000 1.058 4 Y CA -1.131 56.691 58.100 -0.463 0.000 1.055 4 Y CB 0.934 38.773 38.460 -1.035 0.000 1.292 4 Y HN 0.131 nan 8.280 nan 0.000 0.476 5 V N 3.299 123.051 119.914 -0.269 0.000 2.841 5 V HA 0.399 4.545 4.120 0.043 0.000 0.310 5 V C -0.901 175.166 176.094 -0.044 0.000 1.090 5 V CA -0.836 61.386 62.300 -0.132 0.000 0.930 5 V CB 2.075 33.903 31.823 0.009 0.000 1.014 5 V HN 0.630 nan 8.190 nan 0.000 0.425 6 I N 5.358 125.962 120.570 0.057 0.000 2.307 6 I HA 0.419 4.615 4.170 0.043 0.000 0.289 6 I C -0.433 175.740 176.117 0.093 0.000 1.021 6 I CA -0.350 61.017 61.300 0.111 0.000 1.224 6 I CB 1.209 39.379 38.000 0.283 0.000 1.376 6 I HN 0.310 nan 8.210 nan 0.000 0.470 7 I N 5.322 125.908 120.570 0.026 0.000 2.377 7 I HA 0.263 4.459 4.170 0.043 0.000 0.293 7 I C 0.086 176.228 176.117 0.041 0.000 0.987 7 I CA -0.625 60.688 61.300 0.022 0.000 1.185 7 I CB 1.520 39.493 38.000 -0.046 0.000 1.341 7 I HN 0.362 nan 8.210 nan 0.000 0.455 8 D N 5.792 126.227 120.400 0.057 0.000 2.411 8 D HA 0.394 5.060 4.640 0.043 0.000 0.225 8 D C 0.283 176.607 176.300 0.041 0.000 1.156 8 D CA -0.029 53.999 54.000 0.048 0.000 0.874 8 D CB 1.451 42.276 40.800 0.042 0.000 1.034 8 D HN 0.566 nan 8.370 nan 0.000 0.502 9 A N 1.989 124.848 122.820 0.065 0.000 2.340 9 A HA 0.456 4.802 4.320 0.043 0.000 0.268 9 A C 0.068 177.708 177.584 0.092 0.000 1.100 9 A CA -0.378 51.639 52.037 -0.034 0.000 0.803 9 A CB -0.017 18.979 19.000 -0.008 0.000 1.043 9 A HN 0.532 nan 8.150 nan 0.000 0.488 10 F N -1.441 118.553 119.950 0.074 0.000 3.071 10 F HA -0.087 4.465 4.527 0.043 0.000 0.295 10 F C 0.681 176.504 175.800 0.039 0.000 0.919 10 F CA 1.182 59.217 58.000 0.060 0.000 1.050 10 F CB -1.829 37.183 39.000 0.021 0.000 1.040 10 F HN 1.204 nan 8.300 nan 0.000 0.692 11 A N -1.068 121.854 122.820 0.170 0.000 2.612 11 A HA 0.831 5.177 4.320 0.043 0.000 0.293 11 A C 0.441 178.080 177.584 0.091 0.000 1.075 11 A CA 0.054 52.161 52.037 0.118 0.000 0.680 11 A CB 1.167 20.217 19.000 0.083 0.000 1.279 11 A HN 0.177 nan 8.150 nan 0.000 0.411 12 S N -0.563 115.185 115.700 0.081 0.000 2.730 12 S HA 0.406 4.902 4.470 0.043 0.000 0.244 12 S C -0.092 174.540 174.600 0.053 0.000 1.022 12 S CA 0.553 58.791 58.200 0.064 0.000 1.014 12 S CB 0.070 63.310 63.200 0.067 0.000 0.963 12 S HN 1.784 nan 8.310 nan 0.000 0.540 13 V N -1.192 118.755 119.914 0.055 0.000 2.971 13 V HA 0.702 4.848 4.120 0.043 0.000 0.309 13 V C -3.353 172.782 176.094 0.067 0.000 1.130 13 V CA -2.979 59.355 62.300 0.056 0.000 0.964 13 V CB 1.842 33.694 31.823 0.047 0.000 1.029 13 V HN -0.189 nan 8.190 nan 0.000 0.427 14 P HA 0.438 nan 4.420 nan 0.000 0.269 14 P C 0.639 177.989 177.300 0.084 0.000 1.215 14 P CA 0.269 63.454 63.100 0.142 0.000 0.780 14 P CB 0.537 32.392 31.700 0.258 0.000 0.898 15 L N -2.672 118.549 121.223 -0.002 0.000 5.044 15 L HA -0.222 4.144 4.340 0.043 0.000 0.412 15 L C 0.530 177.365 176.870 -0.059 0.000 0.971 15 L CA 1.007 55.797 54.840 -0.084 0.000 1.411 15 L CB -1.503 40.540 42.059 -0.026 0.000 1.884 15 L HN 0.471 nan 8.230 nan 0.000 0.631 16 E N -0.276 119.911 120.200 -0.022 0.000 2.281 16 E HA 0.652 5.028 4.350 0.043 0.000 0.257 16 E C 0.789 177.386 176.600 -0.004 0.000 0.971 16 E CA -0.167 56.225 56.400 -0.013 0.000 0.839 16 E CB 1.592 31.298 29.700 0.010 0.000 1.238 16 E HN 0.137 nan 8.360 nan 0.000 0.412 17 G N 1.337 110.141 108.800 0.007 0.000 2.642 17 G HA2 -0.250 3.736 3.960 0.043 0.000 0.231 17 G HA3 -0.250 3.736 3.960 0.043 0.000 0.231 17 G C -0.584 174.311 174.900 -0.007 0.000 1.338 17 G CA -0.290 44.836 45.100 0.042 0.000 0.883 17 G HN 0.490 nan 8.290 nan 0.000 0.570 18 N N 1.400 120.110 118.700 0.017 0.000 2.442 18 N HA 0.636 5.402 4.740 0.043 0.000 0.274 18 N C -2.709 172.828 175.510 0.045 0.000 1.002 18 N CA -1.710 51.284 53.050 -0.093 0.000 0.910 18 N CB 2.057 40.326 38.487 -0.363 0.000 1.244 18 N HN 0.306 nan 8.380 nan 0.000 0.492 19 P HA 0.080 nan 4.420 nan 0.000 0.271 19 P C -0.848 176.580 177.300 0.213 0.000 1.216 19 P CA -0.234 62.912 63.100 0.076 0.000 0.776 19 P CB 1.120 32.806 31.700 -0.024 0.000 0.881 20 V N 2.302 122.278 119.914 0.103 0.000 2.709 20 V HA 0.751 4.897 4.120 0.043 0.000 0.308 20 V C -1.019 175.024 176.094 -0.086 0.000 1.062 20 V CA -1.020 61.272 62.300 -0.014 0.000 0.901 20 V CB 1.820 33.509 31.823 -0.223 0.000 1.003 20 V HN 0.628 nan 8.190 nan 0.000 0.425 21 A N 5.981 128.724 122.820 -0.127 0.000 2.260 21 A HA 0.752 5.098 4.320 0.043 0.000 0.308 21 A C -0.748 176.568 177.584 -0.447 0.000 1.254 21 A CA -0.422 51.454 52.037 -0.268 0.000 0.874 21 A CB 1.042 19.883 19.000 -0.264 0.000 1.153 21 A HN 1.046 nan 8.150 nan 0.000 0.527 22 V N 3.748 123.320 119.914 -0.570 0.000 2.334 22 V HA 0.342 4.488 4.120 0.043 0.000 0.281 22 V C -0.927 174.600 176.094 -0.945 0.000 1.016 22 V CA -0.146 61.774 62.300 -0.634 0.000 0.832 22 V CB 0.260 31.759 31.823 -0.540 0.000 0.999 22 V HN 0.699 nan 8.190 nan 0.000 0.439 23 F N 4.828 124.401 119.950 -0.629 0.000 2.405 23 F HA 0.623 5.175 4.527 0.042 0.000 0.355 23 F C 0.155 175.786 175.800 -0.282 0.000 1.121 23 F CA -0.501 57.250 58.000 -0.416 0.000 1.112 23 F CB 0.913 39.749 39.000 -0.274 0.000 1.126 23 F HN 0.301 nan 8.300 nan 0.000 0.481 24 F N 1.373 121.500 119.950 0.295 0.000 2.370 24 F HA 0.216 4.770 4.527 0.044 0.000 0.324 24 F C 0.829 176.817 175.800 0.313 0.000 1.116 24 F CA -1.259 56.890 58.000 0.247 0.000 1.123 24 F CB 0.265 39.378 39.000 0.188 0.000 1.238 24 F HN 0.484 nan 8.300 nan 0.000 0.536 25 D N 0.675 121.349 120.400 0.456 0.000 2.740 25 D HA -0.196 4.470 4.640 0.043 0.000 0.231 25 D C 0.527 177.062 176.300 0.392 0.000 1.194 25 D CA 0.828 55.021 54.000 0.322 0.000 0.673 25 D CB -0.650 40.277 40.800 0.212 0.000 0.995 25 D HN 0.658 nan 8.370 nan 0.000 0.411 26 A N 0.057 123.111 122.820 0.389 0.000 2.379 26 A HA 0.126 4.472 4.320 0.043 0.000 0.236 26 A C 1.520 179.228 177.584 0.206 0.000 1.272 26 A CA 0.075 52.336 52.037 0.373 0.000 0.886 26 A CB 0.255 19.497 19.000 0.404 0.000 0.962 26 A HN 0.148 nan 8.150 nan 0.000 0.504 27 D N 1.136 121.650 120.400 0.190 0.000 2.218 27 D HA -0.167 4.499 4.640 0.043 0.000 0.204 27 D C 1.382 177.718 176.300 0.061 0.000 0.976 27 D CA 1.438 55.505 54.000 0.112 0.000 0.853 27 D CB 0.037 40.902 40.800 0.109 0.000 0.939 27 D HN 0.668 nan 8.370 nan 0.000 0.481 28 D N 0.452 120.904 120.400 0.086 0.000 2.363 28 D HA -0.098 4.568 4.640 0.043 0.000 0.220 28 D C 0.267 176.492 176.300 -0.124 0.000 0.994 28 D CA 0.136 54.130 54.000 -0.010 0.000 0.890 28 D CB -0.115 40.685 40.800 0.000 0.000 0.906 28 D HN 0.243 nan 8.370 nan 0.000 0.530 29 L N 1.594 122.733 121.223 -0.140 0.000 2.260 29 L HA 0.339 4.705 4.340 0.043 0.000 0.289 29 L C -2.203 174.519 176.870 -0.246 0.000 1.057 29 L CA -1.997 52.681 54.840 -0.271 0.000 0.811 29 L CB 1.146 42.942 42.059 -0.438 0.000 1.184 29 L HN -0.303 nan 8.230 nan 0.000 0.429 30 P HA 0.065 nan 4.420 nan 0.000 0.269 30 P C -1.977 175.167 177.300 -0.261 0.000 1.215 30 P CA -1.109 61.881 63.100 -0.182 0.000 0.780 30 P CB 0.091 31.702 31.700 -0.148 0.000 0.898 31 P HA -0.246 nan 4.420 nan 0.000 0.216 31 P C 1.179 178.301 177.300 -0.298 0.000 1.150 31 P CA 1.961 64.957 63.100 -0.174 0.000 0.843 31 P CB -0.465 31.269 31.700 0.057 0.000 0.787 32 A N -0.222 122.479 122.820 -0.197 0.000 1.940 32 A HA -0.242 4.104 4.320 0.043 0.000 0.219 32 A C 2.377 179.790 177.584 -0.285 0.000 1.176 32 A CA 1.560 53.483 52.037 -0.190 0.000 0.631 32 A CB -1.184 17.745 19.000 -0.120 0.000 0.814 32 A HN 0.134 nan 8.150 nan 0.000 0.446 33 Q N -0.978 118.620 119.800 -0.337 0.000 2.096 33 Q HA -0.038 4.328 4.340 0.043 0.000 0.197 33 Q C 2.236 177.889 176.000 -0.579 0.000 0.964 33 Q CA 1.356 56.935 55.803 -0.374 0.000 0.838 33 Q CB -0.325 28.214 28.738 -0.332 0.000 0.906 33 Q HN 0.785 nan 8.270 nan 0.000 0.444 34 M N 0.402 119.475 119.600 -0.877 0.000 2.106 34 M HA -0.270 4.236 4.480 0.043 0.000 0.259 34 M C 2.251 177.804 176.300 -1.246 0.000 1.068 34 M CA 1.820 56.203 55.300 -1.530 0.000 1.100 34 M CB -0.338 30.983 32.600 -2.130 0.000 1.351 34 M HN 0.083 nan 8.290 nan 0.000 0.404 35 Q N 0.714 119.870 119.800 -1.072 0.000 2.084 35 Q HA -0.131 4.235 4.340 0.043 0.000 0.202 35 Q C 1.837 177.673 176.000 -0.273 0.000 0.978 35 Q CA 1.806 57.276 55.803 -0.555 0.000 0.844 35 Q CB -0.091 28.518 28.738 -0.216 0.000 0.898 35 Q HN 0.382 nan 8.270 nan 0.000 0.426 36 R N -0.437 119.899 120.500 -0.273 0.000 2.096 36 R HA -0.033 4.333 4.340 0.043 0.000 0.235 36 R C 2.316 178.522 176.300 -0.155 0.000 1.127 36 R CA 1.543 57.539 56.100 -0.172 0.000 0.968 36 R CB -0.339 29.864 30.300 -0.160 0.000 0.861 36 R HN 0.346 nan 8.270 nan 0.000 0.440 37 I N 0.394 120.828 120.570 -0.225 0.000 2.315 37 I HA -0.231 3.965 4.170 0.043 0.000 0.248 37 I C 2.498 178.579 176.117 -0.060 0.000 1.117 37 I CA 1.073 62.260 61.300 -0.189 0.000 1.404 37 I CB -0.283 37.518 38.000 -0.332 0.000 1.071 37 I HN 0.197 nan 8.210 nan 0.000 0.419 38 A N 0.615 123.432 122.820 -0.005 0.000 1.930 38 A HA -0.227 4.119 4.320 0.043 0.000 0.217 38 A C 2.318 179.940 177.584 0.063 0.000 1.175 38 A CA 1.577 53.675 52.037 0.101 0.000 0.627 38 A CB -0.433 18.676 19.000 0.181 0.000 0.815 38 A HN 0.250 nan 8.150 nan 0.000 0.443 39 R N 0.429 120.943 120.500 0.023 0.000 2.075 39 R HA -0.127 4.239 4.340 0.043 0.000 0.232 39 R C 1.934 178.242 176.300 0.014 0.000 1.126 39 R CA 2.004 58.118 56.100 0.024 0.000 0.963 39 R CB -0.665 29.642 30.300 0.012 0.000 0.858 39 R HN 0.556 nan 8.270 nan 0.000 0.435 40 E N -0.391 119.805 120.200 -0.007 0.000 2.085 40 E HA -0.164 4.212 4.350 0.043 0.000 0.194 40 E C 1.603 178.209 176.600 0.010 0.000 0.994 40 E CA 1.785 58.181 56.400 -0.006 0.000 0.801 40 E CB -0.093 29.591 29.700 -0.028 0.000 0.743 40 E HN 0.231 nan 8.360 nan 0.000 0.453 41 M N -0.056 119.558 119.600 0.023 0.000 2.254 41 M HA 0.021 4.526 4.480 0.043 0.000 0.265 41 M C 1.084 177.403 176.300 0.031 0.000 1.066 41 M CA 1.037 56.354 55.300 0.028 0.000 1.123 41 M CB -1.171 31.463 32.600 0.057 0.000 1.388 41 M HN 0.175 nan 8.290 nan 0.000 0.425 42 N N 0.447 119.172 118.700 0.042 0.000 2.741 42 N HA -0.152 4.614 4.740 0.043 0.000 0.251 42 N C -0.825 174.712 175.510 0.044 0.000 1.112 42 N CA 0.376 53.452 53.050 0.043 0.000 0.750 42 N CB -1.275 37.231 38.487 0.031 0.000 1.119 42 N HN 0.336 nan 8.380 nan 0.000 0.561 43 L N -0.707 120.548 121.223 0.054 0.000 2.439 43 L HA 0.271 4.637 4.340 0.043 0.000 0.259 43 L C 1.814 178.738 176.870 0.091 0.000 1.129 43 L CA -0.494 54.381 54.840 0.060 0.000 0.803 43 L CB 0.646 42.742 42.059 0.061 0.000 1.161 43 L HN -0.044 nan 8.230 nan 0.000 0.462 44 S N -0.316 115.446 115.700 0.104 0.000 2.400 44 S HA -0.118 4.378 4.470 0.043 0.000 0.232 44 S C 0.151 174.853 174.600 0.170 0.000 1.025 44 S CA 1.371 59.650 58.200 0.131 0.000 0.993 44 S CB -0.117 63.148 63.200 0.109 0.000 0.808 44 S HN 0.581 nan 8.310 nan 0.000 0.478 45 E N -0.789 119.523 120.200 0.186 0.000 2.390 45 E HA 0.565 4.941 4.350 0.043 0.000 0.277 45 E C -1.355 175.280 176.600 0.059 0.000 0.939 45 E CA -0.304 56.162 56.400 0.109 0.000 0.769 45 E CB 2.211 31.925 29.700 0.024 0.000 1.251 45 E HN -0.062 nan 8.360 nan 0.000 0.450 46 S N 0.365 116.119 115.700 0.089 0.000 2.568 46 S HA 0.778 5.274 4.470 0.043 0.000 0.302 46 S C -0.754 173.815 174.600 -0.051 0.000 1.082 46 S CA -0.887 57.313 58.200 0.000 0.000 1.009 46 S CB 1.529 64.776 63.200 0.078 0.000 1.069 46 S HN 0.570 nan 8.310 nan 0.000 0.500 47 T N -0.542 113.845 114.554 -0.279 0.000 2.924 47 T HA 0.821 5.197 4.350 0.043 0.000 0.291 47 T C -1.195 173.135 174.700 -0.617 0.000 1.045 47 T CA -0.659 61.302 62.100 -0.232 0.000 1.015 47 T CB 0.677 69.459 68.868 -0.143 0.000 1.103 47 T HN 0.319 nan 8.240 nan 0.000 0.496 48 F N 0.378 120.412 119.950 0.139 0.000 2.536 48 F HA 0.552 5.104 4.527 0.042 0.000 0.322 48 F C -0.490 175.380 175.800 0.118 0.000 1.144 48 F CA -1.160 56.920 58.000 0.133 0.000 0.924 48 F CB 2.314 41.371 39.000 0.095 0.000 1.181 48 F HN 0.395 nan 8.300 nan 0.000 0.438 49 V N 5.440 125.504 119.914 0.250 0.000 2.348 49 V HA 0.421 4.567 4.120 0.043 0.000 0.270 49 V C -0.005 176.234 176.094 0.242 0.000 1.037 49 V CA -0.458 61.973 62.300 0.219 0.000 0.872 49 V CB 0.854 32.833 31.823 0.260 0.000 1.002 49 V HN 0.571 nan 8.190 nan 0.000 0.464 50 L N 4.237 125.578 121.223 0.197 0.000 2.313 50 L HA 0.637 5.003 4.340 0.043 0.000 0.268 50 L C 0.303 177.257 176.870 0.140 0.000 1.010 50 L CA -1.248 53.693 54.840 0.168 0.000 0.814 50 L CB 1.423 43.570 42.059 0.147 0.000 1.304 50 L HN 0.370 nan 8.230 nan 0.000 0.441 51 K N 2.112 122.585 120.400 0.121 0.000 2.485 51 K HA 0.156 4.502 4.320 0.043 0.000 0.277 51 K C -2.266 174.388 176.600 0.090 0.000 0.990 51 K CA -1.234 55.112 56.287 0.100 0.000 0.994 51 K CB 0.123 32.673 32.500 0.084 0.000 0.906 51 K HN 0.296 nan 8.250 nan 0.000 0.488 52 P HA 0.223 nan 4.420 nan 0.000 0.274 52 P C 0.025 177.362 177.300 0.063 0.000 1.231 52 P CA -0.283 62.864 63.100 0.078 0.000 0.790 52 P CB 0.844 32.592 31.700 0.079 0.000 0.951 53 R N 1.438 121.973 120.500 0.059 0.000 2.446 53 R HA 0.203 4.569 4.340 0.043 0.000 0.254 53 R C 0.059 176.382 176.300 0.038 0.000 0.918 53 R CA 0.179 56.307 56.100 0.047 0.000 1.069 53 R CB -0.123 30.205 30.300 0.047 0.000 1.194 53 R HN 0.551 nan 8.270 nan 0.000 0.534 54 N N -0.765 117.959 118.700 0.040 0.000 2.471 54 N HA 0.154 4.920 4.740 0.043 0.000 0.270 54 N C 0.200 175.723 175.510 0.021 0.000 1.490 54 N CA 0.485 53.553 53.050 0.030 0.000 0.850 54 N CB 1.827 40.335 38.487 0.035 0.000 1.411 54 N HN 0.188 nan 8.380 nan 0.000 0.488 55 G N -0.352 108.460 108.800 0.020 0.000 2.179 55 G HA2 -0.251 3.735 3.960 0.043 0.000 0.260 55 G HA3 -0.251 3.735 3.960 0.043 0.000 0.260 55 G C 0.596 175.498 174.900 0.004 0.000 0.977 55 G CA -0.060 45.042 45.100 0.002 0.000 0.641 55 G HN 0.530 nan 8.290 nan 0.000 0.533 56 G N -0.767 108.063 108.800 0.050 0.000 2.653 56 G HA2 0.438 4.424 3.960 0.043 0.000 0.265 56 G HA3 0.438 4.424 3.960 0.043 0.000 0.265 56 G C 0.661 175.635 174.900 0.123 0.000 1.237 56 G CA 0.524 45.691 45.100 0.113 0.000 0.946 56 G HN 0.125 nan 8.290 nan 0.000 0.522 57 D N -0.235 120.270 120.400 0.175 0.000 2.194 57 D HA 0.219 4.885 4.640 0.043 0.000 0.204 57 D C 1.074 177.443 176.300 0.115 0.000 0.964 57 D CA 1.582 55.666 54.000 0.140 0.000 0.846 57 D CB 0.387 41.275 40.800 0.147 0.000 0.962 57 D HN 0.483 nan 8.370 nan 0.000 0.490 58 A N 0.059 122.951 122.820 0.120 0.000 2.608 58 A HA 0.492 4.838 4.320 0.043 0.000 0.292 58 A C -1.930 175.725 177.584 0.118 0.000 1.066 58 A CA -0.679 51.427 52.037 0.115 0.000 0.676 58 A CB 1.253 20.321 19.000 0.114 0.000 1.277 58 A HN 0.059 nan 8.150 nan 0.000 0.413 59 L N 1.915 123.209 121.223 0.118 0.000 2.307 59 L HA 0.749 5.115 4.340 0.043 0.000 0.284 59 L C -1.175 175.772 176.870 0.128 0.000 1.023 59 L CA -0.373 54.538 54.840 0.117 0.000 0.810 59 L CB 1.001 43.124 42.059 0.106 0.000 1.231 59 L HN 0.523 nan 8.230 nan 0.000 0.423 60 I N 5.262 125.906 120.570 0.122 0.000 2.378 60 I HA 0.464 4.660 4.170 0.043 0.000 0.291 60 I C 0.075 176.271 176.117 0.131 0.000 0.992 60 I CA -0.417 60.958 61.300 0.126 0.000 1.154 60 I CB 1.379 39.429 38.000 0.083 0.000 1.315 60 I HN 0.677 nan 8.210 nan 0.000 0.448 61 R N 6.070 126.692 120.500 0.203 0.000 2.540 61 R HA 0.796 5.162 4.340 0.043 0.000 0.287 61 R C -0.778 175.675 176.300 0.254 0.000 0.980 61 R CA -0.739 55.475 56.100 0.190 0.000 0.966 61 R CB 2.192 32.655 30.300 0.271 0.000 1.106 61 R HN 0.487 nan 8.270 nan 0.000 0.480 62 I N 2.487 123.042 120.570 -0.024 0.000 2.499 62 I HA 0.395 4.591 4.170 0.043 0.000 0.288 62 I C -1.073 174.901 176.117 -0.237 0.000 1.048 62 I CA -0.547 60.742 61.300 -0.018 0.000 1.062 62 I CB 1.462 39.398 38.000 -0.107 0.000 1.238 62 I HN 0.393 nan 8.210 nan 0.000 0.426 63 F N 2.838 122.858 119.950 0.115 0.000 2.547 63 F HA 0.425 4.980 4.527 0.047 0.000 0.316 63 F C 0.726 176.569 175.800 0.072 0.000 1.121 63 F CA -0.675 57.383 58.000 0.097 0.000 0.911 63 F CB 2.380 41.476 39.000 0.161 0.000 1.179 63 F HN 0.448 nan 8.300 nan 0.000 0.443 64 T N -0.496 114.170 114.554 0.187 0.000 2.732 64 T HA 0.274 4.650 4.350 0.043 0.000 0.287 64 T C -2.033 172.782 174.700 0.193 0.000 0.993 64 T CA -1.651 60.546 62.100 0.162 0.000 0.966 64 T CB 1.184 70.136 68.868 0.140 0.000 1.047 64 T HN 0.300 nan 8.240 nan 0.000 0.527 65 P HA -0.015 nan 4.420 nan 0.000 0.221 65 P C 1.188 178.560 177.300 0.121 0.000 1.145 65 P CA 0.948 64.122 63.100 0.123 0.000 0.795 65 P CB -0.105 31.657 31.700 0.103 0.000 0.775 66 V N -6.052 113.948 119.914 0.143 0.000 3.485 66 V HA 0.325 4.471 4.120 0.043 0.000 0.280 66 V C 0.083 176.262 176.094 0.143 0.000 1.495 66 V CA -0.107 62.268 62.300 0.126 0.000 1.018 66 V CB -0.283 31.607 31.823 0.112 0.000 0.818 66 V HN 0.099 nan 8.190 nan 0.000 0.436 67 N N -0.156 118.647 118.700 0.173 0.000 2.591 67 N HA 0.312 5.078 4.740 0.043 0.000 0.263 67 N C -1.227 174.334 175.510 0.086 0.000 1.308 67 N CA -0.404 52.733 53.050 0.145 0.000 0.837 67 N CB 2.536 41.105 38.487 0.135 0.000 1.548 67 N HN 0.321 nan 8.380 nan 0.000 0.493 68 E N 0.580 120.744 120.200 -0.060 0.000 2.343 68 E HA 0.429 4.805 4.350 0.043 0.000 0.269 68 E C -0.837 175.597 176.600 -0.277 0.000 1.047 68 E CA -0.500 55.631 56.400 -0.449 0.000 0.874 68 E CB 0.834 30.131 29.700 -0.672 0.000 1.033 68 E HN 0.445 nan 8.360 nan 0.000 0.409 69 L N 5.189 126.213 121.223 -0.330 0.000 2.386 69 L HA 0.363 4.729 4.340 0.043 0.000 0.271 69 L C -1.748 175.022 176.870 -0.167 0.000 0.993 69 L CA -1.878 52.822 54.840 -0.233 0.000 0.819 69 L CB 2.183 44.074 42.059 -0.280 0.000 1.294 69 L HN 0.571 nan 8.230 nan 0.000 0.414 70 P HA -0.023 nan 4.420 nan 0.000 0.231 70 P C -0.284 177.088 177.300 0.120 0.000 1.168 70 P CA 0.850 63.957 63.100 0.011 0.000 0.779 70 P CB 0.405 32.128 31.700 0.038 0.000 0.844 71 F N -0.227 119.678 119.950 -0.075 0.000 2.719 71 F HA 0.607 5.157 4.527 0.038 0.000 0.309 71 F C -2.149 173.630 175.800 -0.034 0.000 1.138 71 F CA -0.888 57.093 58.000 -0.030 0.000 0.943 71 F CB 1.444 40.436 39.000 -0.013 0.000 1.304 71 F HN -0.018 nan 8.300 nan 0.000 0.445 72 A N 1.865 124.006 122.820 -1.131 0.000 2.590 72 A HA 0.567 4.913 4.320 0.043 0.000 0.296 72 A C -0.317 176.813 177.584 -0.757 0.000 1.050 72 A CA -0.172 51.404 52.037 -0.768 0.000 0.697 72 A CB 0.777 19.584 19.000 -0.321 0.000 1.277 72 A HN 1.549 nan 8.150 nan 0.000 0.411 73 G N -0.005 108.580 108.800 -0.359 0.000 2.437 73 G HA2 0.053 4.039 3.960 0.043 0.000 0.212 73 G HA3 0.053 4.039 3.960 0.043 0.000 0.212 73 G C 1.316 176.276 174.900 0.100 0.000 1.174 73 G CA 1.261 46.311 45.100 -0.082 0.000 0.811 73 G HN 1.165 nan 8.290 nan 0.000 0.537 74 H N 2.068 121.221 119.070 0.138 0.000 2.353 74 H HA 0.018 4.599 4.556 0.042 0.000 0.300 74 H C -0.475 174.827 175.328 -0.044 0.000 1.090 74 H CA 1.457 57.577 56.048 0.120 0.000 1.327 74 H CB -1.234 28.684 29.762 0.261 0.000 1.383 74 H HN 0.254 nan 8.280 nan 0.000 0.508 75 P HA -0.081 nan 4.420 nan 0.000 0.216 75 P C 2.132 179.253 177.300 -0.299 0.000 1.153 75 P CA 1.136 63.910 63.100 -0.543 0.000 0.848 75 P CB -0.158 31.306 31.700 -0.393 0.000 0.787 76 L N -1.674 119.437 121.223 -0.187 0.000 2.109 76 L HA -0.120 4.246 4.340 0.043 0.000 0.207 76 L C 2.357 179.150 176.870 -0.128 0.000 1.086 76 L CA 0.714 55.511 54.840 -0.072 0.000 0.760 76 L CB -0.954 41.204 42.059 0.165 0.000 0.910 76 L HN -0.014 nan 8.230 nan 0.000 0.437 77 L N 0.395 121.593 121.223 -0.042 0.000 2.017 77 L HA -0.093 4.272 4.340 0.043 0.000 0.208 77 L C 2.357 179.080 176.870 -0.246 0.000 1.073 77 L CA 2.269 57.047 54.840 -0.102 0.000 0.745 77 L CB -1.185 40.719 42.059 -0.258 0.000 0.894 77 L HN 0.131 nan 8.230 nan 0.000 0.432 78 G N -2.092 106.561 108.800 -0.246 0.000 2.422 78 G HA2 -0.236 3.750 3.960 0.043 0.000 0.218 78 G HA3 -0.236 3.750 3.960 0.043 0.000 0.218 78 G C 1.437 176.202 174.900 -0.225 0.000 1.146 78 G CA 1.143 46.115 45.100 -0.213 0.000 0.769 78 G HN 0.444 nan 8.290 nan 0.000 0.547 79 T N 1.654 116.054 114.554 -0.256 0.000 2.746 79 T HA -0.008 4.368 4.350 0.043 0.000 0.267 79 T C 2.820 177.350 174.700 -0.284 0.000 1.039 79 T CA 1.527 63.483 62.100 -0.241 0.000 1.142 79 T CB -0.364 68.376 68.868 -0.212 0.000 0.866 79 T HN 0.373 nan 8.240 nan 0.000 0.444 80 A N 0.996 123.540 122.820 -0.459 0.000 1.902 80 A HA -0.027 4.319 4.320 0.043 0.000 0.217 80 A C 2.280 179.670 177.584 -0.322 0.000 1.181 80 A CA 1.260 52.967 52.037 -0.550 0.000 0.623 80 A CB -0.764 17.551 19.000 -1.142 0.000 0.818 80 A HN 0.521 nan 8.150 nan 0.000 0.443 81 I N -0.419 120.001 120.570 -0.250 0.000 2.252 81 I HA -0.247 3.948 4.170 0.043 0.000 0.245 81 I C 2.953 178.985 176.117 -0.142 0.000 1.102 81 I CA 0.938 62.141 61.300 -0.162 0.000 1.385 81 I CB -0.266 37.658 38.000 -0.127 0.000 1.064 81 I HN 0.362 nan 8.210 nan 0.000 0.414 82 A N 0.873 123.611 122.820 -0.137 0.000 1.858 82 A HA -0.159 4.187 4.320 0.043 0.000 0.216 82 A C 2.258 179.706 177.584 -0.227 0.000 1.190 82 A CA 1.436 53.425 52.037 -0.080 0.000 0.617 82 A CB -0.927 18.072 19.000 -0.000 0.000 0.827 82 A HN 0.371 nan 8.150 nan 0.000 0.443 83 L N -0.511 120.568 121.223 -0.239 0.000 2.201 83 L HA -0.090 4.276 4.340 0.043 0.000 0.212 83 L C 2.712 179.394 176.870 -0.313 0.000 1.105 83 L CA 0.748 55.362 54.840 -0.376 0.000 0.775 83 L CB -0.616 41.340 42.059 -0.171 0.000 0.913 83 L HN 0.510 nan 8.230 nan 0.000 0.440 84 G N -0.313 108.362 108.800 -0.209 0.000 2.448 84 G HA2 -0.246 3.740 3.960 0.043 0.000 0.219 84 G HA3 -0.246 3.740 3.960 0.043 0.000 0.219 84 G C 1.759 176.605 174.900 -0.089 0.000 1.127 84 G CA 0.722 45.745 45.100 -0.128 0.000 0.766 84 G HN 0.465 nan 8.290 nan 0.000 0.552 85 A N 0.239 122.994 122.820 -0.107 0.000 2.024 85 A HA -0.066 4.280 4.320 0.043 0.000 0.220 85 A C 1.866 179.512 177.584 0.104 0.000 1.164 85 A CA 1.360 53.394 52.037 -0.005 0.000 0.643 85 A CB -0.599 18.419 19.000 0.030 0.000 0.806 85 A HN 0.648 nan 8.150 nan 0.000 0.451 86 H N -2.066 116.953 119.070 -0.084 0.000 2.529 86 H HA 0.195 4.777 4.556 0.044 0.000 0.277 86 H C 0.068 175.362 175.328 -0.057 0.000 1.004 86 H CA 0.336 56.325 56.048 -0.097 0.000 1.167 86 H CB 0.366 30.043 29.762 -0.141 0.000 1.445 86 H HN 0.362 nan 8.280 nan 0.000 0.554 87 T N -0.587 114.010 114.554 0.072 0.000 2.894 87 T HA 0.051 4.427 4.350 0.043 0.000 0.309 87 T C -0.150 174.572 174.700 0.036 0.000 1.208 87 T CA -0.760 61.369 62.100 0.048 0.000 1.016 87 T CB 1.862 70.758 68.868 0.046 0.000 1.192 87 T HN 0.048 nan 8.240 nan 0.000 0.491 88 D N 1.660 122.089 120.400 0.048 0.000 2.348 88 D HA 0.071 4.737 4.640 0.043 0.000 0.211 88 D C 0.337 176.707 176.300 0.118 0.000 0.998 88 D CA 0.251 54.289 54.000 0.062 0.000 0.873 88 D CB 0.201 41.039 40.800 0.062 0.000 0.925 88 D HN 0.412 nan 8.370 nan 0.000 0.524 89 N N 0.562 119.330 118.700 0.115 0.000 2.416 89 N HA -0.026 4.740 4.740 0.043 0.000 0.246 89 N C 1.124 176.763 175.510 0.214 0.000 1.260 89 N CA 0.373 53.523 53.050 0.167 0.000 0.897 89 N CB 0.478 39.035 38.487 0.116 0.000 1.110 89 N HN 0.310 nan 8.380 nan 0.000 0.439 90 H N 0.240 119.321 119.070 0.020 0.000 2.486 90 H HA 0.167 4.749 4.556 0.043 0.000 0.287 90 H C 0.080 175.406 175.328 -0.004 0.000 1.010 90 H CA 0.369 56.423 56.048 0.009 0.000 1.324 90 H CB 0.788 30.559 29.762 0.016 0.000 1.446 90 H HN 0.230 nan 8.280 nan 0.000 0.537 91 R N 0.852 121.426 120.500 0.123 0.000 2.732 91 R HA 0.496 4.862 4.340 0.043 0.000 0.278 91 R C -1.446 174.800 176.300 -0.090 0.000 0.976 91 R CA -0.949 55.134 56.100 -0.028 0.000 0.963 91 R CB 2.371 32.639 30.300 -0.053 0.000 1.150 91 R HN -0.084 nan 8.270 nan 0.000 0.478 92 L N 1.935 123.023 121.223 -0.224 0.000 2.401 92 L HA 0.448 4.814 4.340 0.043 0.000 0.266 92 L C -1.633 175.050 176.870 -0.313 0.000 0.991 92 L CA -0.702 54.051 54.840 -0.145 0.000 0.818 92 L CB 1.763 43.767 42.059 -0.092 0.000 1.321 92 L HN 0.494 nan 8.230 nan 0.000 0.413 93 Y N 4.786 125.164 120.300 0.129 0.000 2.345 93 Y HA 0.570 5.146 4.550 0.042 0.000 0.331 93 Y C -0.606 175.376 175.900 0.137 0.000 0.959 93 Y CA -0.595 57.594 58.100 0.148 0.000 1.204 93 Y CB 1.309 39.829 38.460 0.100 0.000 1.135 93 Y HN 0.266 nan 8.280 nan 0.000 0.477 94 L N 4.424 125.812 121.223 0.275 0.000 2.276 94 L HA 0.411 4.777 4.340 0.043 0.000 0.286 94 L C -0.144 176.854 176.870 0.214 0.000 1.024 94 L CA -0.667 54.300 54.840 0.210 0.000 0.826 94 L CB 1.055 43.225 42.059 0.186 0.000 1.211 94 L HN 0.599 nan 8.230 nan 0.000 0.422 95 E N 2.382 122.684 120.200 0.171 0.000 2.384 95 E HA 0.236 4.612 4.350 0.043 0.000 0.266 95 E C 0.073 176.757 176.600 0.140 0.000 1.012 95 E CA 0.085 56.570 56.400 0.143 0.000 0.901 95 E CB 0.937 30.706 29.700 0.115 0.000 0.967 95 E HN 0.629 nan 8.360 nan 0.000 0.435 96 T N -0.858 113.777 114.554 0.135 0.000 2.838 96 T HA 0.147 4.523 4.350 0.043 0.000 0.292 96 T C 0.741 175.499 174.700 0.097 0.000 1.113 96 T CA -0.836 61.340 62.100 0.127 0.000 1.008 96 T CB 1.267 70.247 68.868 0.186 0.000 1.259 96 T HN 0.400 nan 8.240 nan 0.000 0.520 97 Q N -0.571 119.276 119.800 0.078 0.000 2.297 97 Q HA 0.015 4.381 4.340 0.043 0.000 0.208 97 Q C 1.228 177.266 176.000 0.064 0.000 0.981 97 Q CA 1.054 56.893 55.803 0.059 0.000 0.876 97 Q CB -0.214 28.546 28.738 0.037 0.000 0.921 97 Q HN 0.441 nan 8.270 nan 0.000 0.446 98 M N -0.467 119.181 119.600 0.079 0.000 2.505 98 M HA 0.189 4.695 4.480 0.043 0.000 0.230 98 M C 0.456 176.771 176.300 0.024 0.000 1.153 98 M CA 0.411 55.737 55.300 0.044 0.000 0.997 98 M CB -0.346 32.257 32.600 0.006 0.000 1.606 98 M HN 0.220 nan 8.290 nan 0.000 0.481 99 G N -0.087 108.743 108.800 0.050 0.000 2.566 99 G HA2 -0.159 3.827 3.960 0.043 0.000 0.599 99 G HA3 -0.159 3.827 3.960 0.043 0.000 0.599 99 G C -0.578 174.371 174.900 0.083 0.000 1.292 99 G CA -0.915 44.216 45.100 0.051 0.000 0.922 99 G HN 0.159 nan 8.290 nan 0.000 0.514 100 T N 1.670 116.278 114.554 0.090 0.000 2.749 100 T HA 0.498 4.874 4.350 0.043 0.000 0.295 100 T C 0.732 175.524 174.700 0.154 0.000 0.936 100 T CA -0.172 62.014 62.100 0.142 0.000 1.060 100 T CB 0.458 69.414 68.868 0.146 0.000 0.904 100 T HN 0.520 nan 8.240 nan 0.000 0.500 101 I N 3.290 123.977 120.570 0.196 0.000 2.325 101 I HA 0.425 4.621 4.170 0.043 0.000 0.291 101 I C 0.725 176.943 176.117 0.168 0.000 1.019 101 I CA -1.173 60.220 61.300 0.155 0.000 1.302 101 I CB 0.258 38.401 38.000 0.239 0.000 1.401 101 I HN 0.602 nan 8.210 nan 0.000 0.485 102 A N 7.236 130.073 122.820 0.028 0.000 2.331 102 A HA 0.730 5.076 4.320 0.043 0.000 0.283 102 A C -0.876 176.582 177.584 -0.210 0.000 1.142 102 A CA -0.175 51.808 52.037 -0.091 0.000 0.812 102 A CB 0.279 19.267 19.000 -0.021 0.000 1.074 102 A HN 0.535 nan 8.150 nan 0.000 0.497 103 F N 0.102 119.902 119.950 -0.249 0.000 2.563 103 F HA 0.530 5.083 4.527 0.043 0.000 0.316 103 F C 0.257 175.960 175.800 -0.162 0.000 1.076 103 F CA -0.462 57.450 58.000 -0.146 0.000 0.921 103 F CB 2.388 41.321 39.000 -0.112 0.000 1.209 103 F HN 0.661 nan 8.300 nan 0.000 0.462 104 E N 2.861 123.118 120.200 0.096 0.000 2.171 104 E HA 0.546 4.922 4.350 0.043 0.000 0.271 104 E C -1.748 174.893 176.600 0.067 0.000 0.916 104 E CA -0.387 56.046 56.400 0.054 0.000 0.774 104 E CB 1.101 30.817 29.700 0.028 0.000 1.128 104 E HN 0.537 nan 8.360 nan 0.000 0.403 105 L N 3.566 124.806 121.223 0.030 0.000 2.307 105 L HA 0.480 4.846 4.340 0.043 0.000 0.282 105 L C 0.213 177.054 176.870 -0.047 0.000 1.051 105 L CA -0.695 54.139 54.840 -0.009 0.000 0.804 105 L CB 1.500 43.539 42.059 -0.033 0.000 1.197 105 L HN 0.618 nan 8.230 nan 0.000 0.431 106 E N 3.818 123.988 120.200 -0.050 0.000 2.151 106 E HA 0.411 4.787 4.350 0.043 0.000 0.275 106 E C -0.965 175.590 176.600 -0.075 0.000 0.936 106 E CA -0.686 55.672 56.400 -0.070 0.000 0.777 106 E CB 1.265 30.933 29.700 -0.053 0.000 1.108 106 E HN 0.518 nan 8.360 nan 0.000 0.401 107 R N 2.833 123.275 120.500 -0.097 0.000 2.758 107 R HA 0.414 4.780 4.340 0.043 0.000 0.265 107 R C -0.642 175.619 176.300 -0.065 0.000 1.016 107 R CA -0.796 55.254 56.100 -0.082 0.000 1.040 107 R CB 1.741 31.980 30.300 -0.102 0.000 1.152 107 R HN 0.486 nan 8.270 nan 0.000 0.503 108 Q N 1.719 121.490 119.800 -0.049 0.000 2.331 108 Q HA 0.185 4.551 4.340 0.043 0.000 0.249 108 Q C -1.130 174.853 176.000 -0.030 0.000 0.913 108 Q CA -0.451 55.330 55.803 -0.037 0.000 0.874 108 Q CB 1.029 29.749 28.738 -0.030 0.000 1.384 108 Q HN 0.763 nan 8.270 nan 0.000 0.427 109 N N 1.242 119.926 118.700 -0.027 0.000 1.232 109 N HA -0.216 4.550 4.740 0.043 0.000 0.136 109 N C 0.130 175.624 175.510 -0.026 0.000 0.858 109 N CA 1.324 54.361 53.050 -0.022 0.000 0.928 109 N CB -1.273 37.204 38.487 -0.017 0.000 1.138 109 N HN 0.728 nan 8.380 nan 0.000 0.571 110 G N -0.429 108.358 108.800 -0.022 0.000 4.178 110 G HA2 0.456 4.442 3.960 0.043 0.000 0.287 110 G HA3 0.456 4.442 3.960 0.043 0.000 0.287 110 G C -0.522 174.362 174.900 -0.025 0.000 1.293 110 G CA 0.757 45.843 45.100 -0.023 0.000 1.393 110 G HN 0.539 nan 8.290 nan 0.000 0.623 111 S N -0.154 115.527 115.700 -0.032 0.000 2.603 111 S HA 0.358 4.854 4.470 0.043 0.000 0.274 111 S C -0.445 174.132 174.600 -0.039 0.000 1.168 111 S CA -0.437 57.744 58.200 -0.030 0.000 0.963 111 S CB 1.533 64.718 63.200 -0.024 0.000 1.078 111 S HN 0.111 nan 8.310 nan 0.000 0.477 112 V N 6.797 126.685 119.914 -0.043 0.000 2.446 112 V HA 0.187 4.333 4.120 0.043 0.000 0.276 112 V C 1.138 177.206 176.094 -0.042 0.000 1.030 112 V CA 0.392 62.661 62.300 -0.051 0.000 1.033 112 V CB 0.240 32.026 31.823 -0.063 0.000 0.993 112 V HN 0.823 nan 8.190 nan 0.000 0.477 113 I N 2.300 122.847 120.570 -0.038 0.000 4.181 113 I HA 0.784 4.980 4.170 0.043 0.000 0.331 113 I C 0.651 176.755 176.117 -0.023 0.000 1.312 113 I CA 0.332 61.617 61.300 -0.026 0.000 1.146 113 I CB 0.355 38.343 38.000 -0.019 0.000 1.074 113 I HN 0.533 nan 8.210 nan 0.000 0.402 114 A N 0.789 123.591 122.820 -0.030 0.000 2.566 114 A HA 0.927 5.273 4.320 0.043 0.000 0.290 114 A C -1.488 176.088 177.584 -0.013 0.000 1.071 114 A CA -0.123 51.901 52.037 -0.020 0.000 0.658 114 A CB 0.819 19.809 19.000 -0.016 0.000 1.285 114 A HN 0.578 nan 8.150 nan 0.000 0.427 115 A N -0.391 122.440 122.820 0.018 0.000 2.609 115 A HA 0.912 5.258 4.320 0.043 0.000 0.291 115 A C -0.560 177.095 177.584 0.119 0.000 1.096 115 A CA 0.200 52.286 52.037 0.083 0.000 0.684 115 A CB 1.234 20.319 19.000 0.142 0.000 1.282 115 A HN 2.129 nan 8.150 nan 0.000 0.412 116 S N 0.408 116.181 115.700 0.121 0.000 2.513 116 S HA 0.778 5.274 4.470 0.043 0.000 0.299 116 S C -0.387 174.157 174.600 -0.095 0.000 1.087 116 S CA -0.506 57.724 58.200 0.049 0.000 1.012 116 S CB 0.650 63.859 63.200 0.015 0.000 1.044 116 S HN 1.165 nan 8.310 nan 0.000 0.485 117 M N 2.125 121.574 119.600 -0.251 0.000 2.662 117 M HA 0.694 5.200 4.480 0.043 0.000 0.310 117 M C -1.675 174.469 176.300 -0.260 0.000 1.204 117 M CA -0.721 54.229 55.300 -0.582 0.000 0.891 117 M CB 1.682 33.719 32.600 -0.939 0.000 1.732 117 M HN 0.261 nan 8.290 nan 0.000 0.467 118 D N 3.083 123.332 120.400 -0.252 0.000 2.412 118 D HA 0.301 4.967 4.640 0.043 0.000 0.224 118 D C -0.481 175.748 176.300 -0.119 0.000 1.093 118 D CA 0.009 53.935 54.000 -0.124 0.000 0.850 118 D CB 1.044 41.797 40.800 -0.078 0.000 1.046 118 D HN 0.555 nan 8.370 nan 0.000 0.507 119 Q N 2.048 121.804 119.800 -0.074 0.000 2.382 119 Q HA 0.324 4.690 4.340 0.043 0.000 0.229 119 Q C -2.040 173.844 176.000 -0.194 0.000 1.006 119 Q CA -1.586 54.141 55.803 -0.128 0.000 0.916 119 Q CB 0.196 28.939 28.738 0.007 0.000 1.235 119 Q HN 0.168 nan 8.270 nan 0.000 0.512 120 P HA -0.004 nan 4.420 nan 0.000 0.267 120 P C -0.754 176.500 177.300 -0.077 0.000 1.200 120 P CA 0.053 63.011 63.100 -0.237 0.000 0.772 120 P CB 0.393 31.878 31.700 -0.359 0.000 0.855 121 I N 4.808 125.376 120.570 -0.002 0.000 2.436 121 I HA 0.143 4.339 4.170 0.043 0.000 0.289 121 I C -1.657 174.547 176.117 0.145 0.000 1.083 121 I CA -2.427 58.924 61.300 0.085 0.000 1.372 121 I CB -0.175 37.868 38.000 0.071 0.000 1.408 121 I HN 0.239 nan 8.210 nan 0.000 0.516 122 P HA 0.239 nan 4.420 nan 0.000 0.276 122 P C -0.238 177.273 177.300 0.351 0.000 1.244 122 P CA -0.245 63.069 63.100 0.356 0.000 0.801 122 P CB 0.741 32.762 31.700 0.535 0.000 1.006 123 T N -1.345 113.347 114.554 0.231 0.000 2.927 123 T HA 0.745 5.121 4.350 0.043 0.000 0.281 123 T C -0.844 173.923 174.700 0.111 0.000 0.998 123 T CA -0.577 61.498 62.100 -0.042 0.000 1.019 123 T CB 0.752 69.546 68.868 -0.123 0.000 1.061 123 T HN 0.699 nan 8.240 nan 0.000 0.518 124 W N -0.828 120.395 121.300 -0.130 0.000 3.146 124 W HA 0.730 5.410 4.660 0.034 0.000 0.319 124 W C -1.217 175.188 176.519 -0.191 0.000 1.258 124 W CA -0.856 56.296 57.345 -0.320 0.000 1.189 124 W CB 0.923 29.821 29.460 -0.937 0.000 1.412 124 W HN 0.888 nan 8.180 nan 0.000 0.567 125 T N 0.363 114.977 114.554 0.100 0.000 2.739 125 T HA 0.660 5.036 4.350 0.043 0.000 0.303 125 T C -0.592 174.200 174.700 0.153 0.000 1.389 125 T CA -0.026 62.142 62.100 0.113 0.000 1.001 125 T CB 0.915 69.800 68.868 0.028 0.000 1.436 125 T HN 1.216 nan 8.240 nan 0.000 0.500 126 A N 1.122 124.035 122.820 0.154 0.000 2.429 126 A HA 0.471 4.817 4.320 0.043 0.000 0.242 126 A C 1.173 178.833 177.584 0.127 0.000 1.088 126 A CA -0.091 52.038 52.037 0.154 0.000 0.784 126 A CB -0.106 18.979 19.000 0.142 0.000 1.038 126 A HN 0.835 nan 8.150 nan 0.000 0.501 127 L N 1.068 122.370 121.223 0.133 0.000 2.168 127 L HA 0.366 4.732 4.340 0.043 0.000 0.203 127 L C 1.675 178.613 176.870 0.113 0.000 1.078 127 L CA 2.456 57.372 54.840 0.127 0.000 0.780 127 L CB -0.618 41.523 42.059 0.137 0.000 0.939 127 L HN 1.554 nan 8.230 nan 0.000 0.451 128 G N 0.320 109.185 108.800 0.108 0.000 2.132 128 G HA2 -0.282 3.704 3.960 0.043 0.000 0.228 128 G HA3 -0.282 3.704 3.960 0.043 0.000 0.228 128 G C 0.573 175.524 174.900 0.084 0.000 1.000 128 G CA 0.302 45.453 45.100 0.085 0.000 0.693 128 G HN 0.407 nan 8.290 nan 0.000 0.515 129 R N -0.536 120.034 120.500 0.116 0.000 2.579 129 R HA 0.204 4.570 4.340 0.043 0.000 0.386 129 R C 0.355 176.750 176.300 0.158 0.000 1.065 129 R CA -0.309 55.873 56.100 0.137 0.000 1.143 129 R CB 0.274 30.700 30.300 0.210 0.000 1.357 129 R HN 0.118 nan 8.270 nan 0.000 0.644 130 D N 1.279 121.742 120.400 0.105 0.000 2.117 130 D HA -0.094 4.572 4.640 0.043 0.000 0.198 130 D C 1.887 178.232 176.300 0.075 0.000 0.982 130 D CA 1.518 55.568 54.000 0.083 0.000 0.828 130 D CB 0.193 41.032 40.800 0.064 0.000 0.967 130 D HN 0.366 nan 8.370 nan 0.000 0.464 131 A N 0.645 123.506 122.820 0.069 0.000 1.930 131 A HA -0.178 4.168 4.320 0.043 0.000 0.217 131 A C 2.098 179.725 177.584 0.072 0.000 1.175 131 A CA 1.582 53.651 52.037 0.052 0.000 0.627 131 A CB -0.499 18.523 19.000 0.037 0.000 0.815 131 A HN 0.252 nan 8.150 nan 0.000 0.443 132 E N -0.466 119.800 120.200 0.111 0.000 2.051 132 E HA -0.200 4.176 4.350 0.043 0.000 0.192 132 E C 1.943 178.691 176.600 0.247 0.000 0.991 132 E CA 1.429 57.923 56.400 0.157 0.000 0.799 132 E CB -0.209 29.581 29.700 0.150 0.000 0.748 132 E HN 0.431 nan 8.360 nan 0.000 0.449 133 L N 1.038 122.435 121.223 0.289 0.000 2.046 133 L HA -0.142 4.224 4.340 0.043 0.000 0.208 133 L C 2.186 179.042 176.870 -0.024 0.000 1.077 133 L CA 1.555 56.406 54.840 0.018 0.000 0.747 133 L CB -0.453 41.469 42.059 -0.227 0.000 0.896 133 L HN 0.221 nan 8.230 nan 0.000 0.432 134 L N -0.544 120.685 121.223 0.009 0.000 2.141 134 L HA -0.202 4.164 4.340 0.043 0.000 0.209 134 L C 2.652 179.518 176.870 -0.006 0.000 1.094 134 L CA 1.374 56.209 54.840 -0.008 0.000 0.763 134 L CB -0.627 41.434 42.059 0.002 0.000 0.908 134 L HN 0.322 nan 8.230 nan 0.000 0.437 135 K N 0.347 120.757 120.400 0.017 0.000 2.097 135 K HA -0.137 4.209 4.320 0.043 0.000 0.205 135 K C 2.166 178.770 176.600 0.006 0.000 1.050 135 K CA 1.135 57.429 56.287 0.012 0.000 0.938 135 K CB -0.008 32.506 32.500 0.023 0.000 0.718 135 K HN 0.267 nan 8.250 nan 0.000 0.442 136 A N 1.213 124.047 122.820 0.022 0.000 1.933 136 A HA -0.122 4.224 4.320 0.043 0.000 0.218 136 A C 2.023 179.571 177.584 -0.060 0.000 1.175 136 A CA 1.190 53.231 52.037 0.006 0.000 0.628 136 A CB -0.463 18.572 19.000 0.058 0.000 0.814 136 A HN 0.289 nan 8.150 nan 0.000 0.444 137 L N -1.692 119.483 121.223 -0.081 0.000 2.313 137 L HA 0.129 4.495 4.340 0.043 0.000 0.214 137 L C 1.724 178.545 176.870 -0.082 0.000 1.119 137 L CA 0.703 55.472 54.840 -0.119 0.000 0.809 137 L CB -0.253 41.745 42.059 -0.101 0.000 0.933 137 L HN 0.611 nan 8.230 nan 0.000 0.449 138 G N 0.970 109.741 108.800 -0.048 0.000 2.130 138 G HA2 -0.223 3.763 3.960 0.043 0.000 0.216 138 G HA3 -0.223 3.763 3.960 0.043 0.000 0.216 138 G C 0.107 174.991 174.900 -0.026 0.000 0.999 138 G CA 0.276 45.356 45.100 -0.033 0.000 0.686 138 G HN 0.404 nan 8.290 nan 0.000 0.515 139 I N -3.934 116.621 120.570 -0.026 0.000 3.145 139 I HA 0.820 5.016 4.170 0.043 0.000 0.313 139 I C 0.862 176.967 176.117 -0.019 0.000 1.122 139 I CA -0.611 60.675 61.300 -0.023 0.000 0.987 139 I CB 1.609 39.594 38.000 -0.025 0.000 1.236 139 I HN -0.100 nan 8.210 nan 0.000 0.453 140 S N 0.420 116.107 115.700 -0.021 0.000 2.483 140 S HA 0.159 4.655 4.470 0.043 0.000 0.221 140 S C -0.025 174.564 174.600 -0.018 0.000 1.030 140 S CA 0.212 58.402 58.200 -0.017 0.000 0.925 140 S CB -0.364 62.825 63.200 -0.019 0.000 0.795 140 S HN 0.902 nan 8.310 nan 0.000 0.511 141 D N -0.038 120.346 120.400 -0.026 0.000 2.792 141 D HA 0.295 4.960 4.640 0.043 0.000 0.335 141 D C -1.268 175.007 176.300 -0.042 0.000 1.353 141 D CA -0.536 53.447 54.000 -0.028 0.000 0.839 141 D CB 1.177 41.957 40.800 -0.034 0.000 1.396 141 D HN -0.061 nan 8.370 nan 0.000 0.479 142 S N -1.574 114.100 115.700 -0.043 0.000 2.537 142 S HA 0.508 5.004 4.470 0.043 0.000 0.301 142 S C 1.158 175.679 174.600 -0.131 0.000 1.092 142 S CA 0.206 58.371 58.200 -0.058 0.000 1.048 142 S CB 1.071 64.278 63.200 0.011 0.000 1.053 142 S HN 0.566 nan 8.310 nan 0.000 0.501 143 T N 1.419 115.849 114.554 -0.206 0.000 2.962 143 T HA 0.182 4.558 4.350 0.043 0.000 0.270 143 T C 0.181 174.314 174.700 -0.945 0.000 1.088 143 T CA 0.805 62.618 62.100 -0.479 0.000 1.127 143 T CB -0.468 68.146 68.868 -0.424 0.000 0.883 143 T HN 0.422 nan 8.240 nan 0.000 0.493 144 F N 0.722 120.639 119.950 -0.056 0.000 2.620 144 F HA 0.584 5.135 4.527 0.040 0.000 0.320 144 F C -2.709 173.058 175.800 -0.054 0.000 1.069 144 F CA -3.128 54.794 58.000 -0.130 0.000 0.953 144 F CB 1.010 39.851 39.000 -0.265 0.000 1.322 144 F HN -0.299 nan 8.300 nan 0.000 0.479 145 P HA 0.082 nan 4.420 nan 0.000 0.262 145 P C -0.398 177.066 177.300 0.274 0.000 1.182 145 P CA 0.363 63.560 63.100 0.161 0.000 0.761 145 P CB 0.271 32.099 31.700 0.214 0.000 0.795 146 I N 3.816 124.520 120.570 0.223 0.000 2.347 146 I HA 0.099 4.295 4.170 0.043 0.000 0.294 146 I C 0.846 177.105 176.117 0.237 0.000 1.090 146 I CA 0.410 61.846 61.300 0.227 0.000 1.314 146 I CB -0.143 37.943 38.000 0.143 0.000 1.423 146 I HN 0.286 nan 8.210 nan 0.000 0.503 147 E N 6.205 126.582 120.200 0.295 0.000 2.288 147 E HA 0.570 4.946 4.350 0.043 0.000 0.268 147 E C -0.945 175.835 176.600 0.300 0.000 0.885 147 E CA -0.909 55.659 56.400 0.280 0.000 0.767 147 E CB 3.463 33.364 29.700 0.336 0.000 1.220 147 E HN 0.461 nan 8.360 nan 0.000 0.427 148 I N 2.463 123.163 120.570 0.216 0.000 2.406 148 I HA 0.344 4.540 4.170 0.043 0.000 0.290 148 I C -1.537 174.723 176.117 0.238 0.000 0.999 148 I CA -0.497 60.951 61.300 0.247 0.000 1.124 148 I CB 0.518 38.615 38.000 0.161 0.000 1.289 148 I HN 0.511 nan 8.210 nan 0.000 0.441 149 Y N 6.095 126.570 120.300 0.292 0.000 2.446 149 Y HA 0.484 5.063 4.550 0.048 0.000 0.338 149 Y C -0.172 175.910 175.900 0.304 0.000 1.055 149 Y CA -0.580 57.746 58.100 0.376 0.000 1.101 149 Y CB 1.411 40.124 38.460 0.422 0.000 1.221 149 Y HN 0.444 nan 8.280 nan 0.000 0.460 150 H N 3.378 122.643 119.070 0.325 0.000 3.013 150 H HA 0.263 4.843 4.556 0.039 0.000 0.326 150 H C -1.281 174.166 175.328 0.198 0.000 0.973 150 H CA -0.801 55.366 56.048 0.198 0.000 1.369 150 H CB 1.083 30.915 29.762 0.117 0.000 1.598 150 H HN 0.893 nan 8.280 nan 0.000 0.518 151 N N 3.100 121.733 118.700 -0.112 0.000 2.299 151 N HA 0.241 5.007 4.740 0.043 0.000 0.246 151 N C 0.943 176.335 175.510 -0.196 0.000 1.254 151 N CA 0.256 53.265 53.050 -0.069 0.000 0.879 151 N CB 1.406 39.939 38.487 0.077 0.000 1.214 151 N HN 0.817 nan 8.380 nan 0.000 0.510 152 G N 0.368 108.819 108.800 -0.582 0.000 2.650 152 G HA2 -0.094 3.892 3.960 0.043 0.000 0.193 152 G HA3 -0.094 3.892 3.960 0.043 0.000 0.193 152 G C -2.639 172.076 174.900 -0.308 0.000 2.403 152 G CA -0.075 44.850 45.100 -0.291 0.000 1.493 152 G HN 0.376 nan 8.290 nan 0.000 0.459 153 P HA 0.489 nan 4.420 nan 0.000 0.277 153 P C -0.728 176.464 177.300 -0.179 0.000 1.276 153 P CA -0.128 62.888 63.100 -0.140 0.000 0.788 153 P CB 0.737 32.297 31.700 -0.233 0.000 1.114 154 R N -0.366 120.075 120.500 -0.097 0.000 2.670 154 R HA 0.541 4.907 4.340 0.043 0.000 0.289 154 R C -0.412 175.669 176.300 -0.365 0.000 0.965 154 R CA -0.637 55.407 56.100 -0.093 0.000 0.899 154 R CB 1.356 31.714 30.300 0.097 0.000 1.173 154 R HN 0.626 nan 8.270 nan 0.000 0.456 155 H N 1.451 120.587 119.070 0.111 0.000 2.744 155 H HA 0.260 4.849 4.556 0.055 0.000 0.339 155 H C -0.605 174.577 175.328 -0.243 0.000 1.004 155 H CA -0.545 55.422 56.048 -0.135 0.000 1.257 155 H CB 1.848 31.471 29.762 -0.232 0.000 1.552 155 H HN 0.198 nan 8.280 nan 0.000 0.522 156 V N 4.041 123.825 119.914 -0.217 0.000 2.644 156 V HA 0.304 4.450 4.120 0.043 0.000 0.295 156 V C -0.192 175.628 176.094 -0.458 0.000 1.053 156 V CA -0.430 61.769 62.300 -0.169 0.000 0.987 156 V CB 0.777 32.538 31.823 -0.103 0.000 1.006 156 V HN 0.442 nan 8.190 nan 0.000 0.472 157 F N 2.223 122.216 119.950 0.071 0.000 2.518 157 F HA 0.634 5.188 4.527 0.046 0.000 0.323 157 F C -0.166 175.800 175.800 0.277 0.000 1.129 157 F CA -0.739 57.338 58.000 0.129 0.000 0.920 157 F CB 2.060 40.944 39.000 -0.193 0.000 1.160 157 F HN 0.143 nan 8.300 nan 0.000 0.440 158 V N 2.758 122.911 119.914 0.398 0.000 2.409 158 V HA 0.665 4.811 4.120 0.043 0.000 0.291 158 V C 0.293 176.322 176.094 -0.108 0.000 1.020 158 V CA -0.902 61.504 62.300 0.177 0.000 0.848 158 V CB 1.520 33.384 31.823 0.068 0.000 0.990 158 V HN 0.881 nan 8.190 nan 0.000 0.430 159 G N 5.123 113.749 108.800 -0.289 0.000 2.372 159 G HA2 0.581 4.567 3.960 0.043 0.000 0.283 159 G HA3 0.581 4.567 3.960 0.043 0.000 0.283 159 G C -0.831 173.864 174.900 -0.342 0.000 1.177 159 G CA -0.375 44.259 45.100 -0.777 0.000 0.842 159 G HN 0.420 nan 8.290 nan 0.000 0.503 160 L N 3.687 124.724 121.223 -0.309 0.000 2.346 160 L HA 0.408 4.774 4.340 0.043 0.000 0.274 160 L C -1.225 175.604 176.870 -0.068 0.000 1.007 160 L CA -1.930 52.833 54.840 -0.128 0.000 0.818 160 L CB 2.416 44.434 42.059 -0.068 0.000 1.284 160 L HN 0.399 nan 8.230 nan 0.000 0.424 161 P HA -0.023 nan 4.420 nan 0.000 0.231 161 P C 0.138 177.428 177.300 -0.017 0.000 1.168 161 P CA 0.530 63.611 63.100 -0.032 0.000 0.779 161 P CB 0.743 32.415 31.700 -0.045 0.000 0.844 162 S N -2.136 113.554 115.700 -0.017 0.000 2.638 162 S HA 0.421 4.917 4.470 0.043 0.000 0.274 162 S C 0.764 175.358 174.600 -0.009 0.000 1.157 162 S CA -0.792 57.398 58.200 -0.017 0.000 0.826 162 S CB 0.566 63.754 63.200 -0.020 0.000 1.139 162 S HN -0.183 nan 8.310 nan 0.000 0.474 163 I N 0.764 121.324 120.570 -0.016 0.000 2.353 163 I HA -0.098 4.098 4.170 0.043 0.000 0.248 163 I C 1.924 178.042 176.117 0.003 0.000 1.119 163 I CA 1.344 62.640 61.300 -0.006 0.000 1.417 163 I CB -0.463 37.523 38.000 -0.023 0.000 1.078 163 I HN 0.741 nan 8.210 nan 0.000 0.421 164 D N 0.968 121.367 120.400 -0.002 0.000 2.123 164 D HA -0.188 4.478 4.640 0.043 0.000 0.196 164 D C 2.267 178.577 176.300 0.016 0.000 0.992 164 D CA 1.597 55.601 54.000 0.006 0.000 0.833 164 D CB 0.005 40.804 40.800 -0.001 0.000 0.954 164 D HN 0.336 nan 8.370 nan 0.000 0.455 165 A N 0.057 122.882 122.820 0.009 0.000 1.902 165 A HA -0.134 4.212 4.320 0.043 0.000 0.217 165 A C 2.042 179.644 177.584 0.030 0.000 1.181 165 A CA 0.991 53.035 52.037 0.012 0.000 0.623 165 A CB -0.792 18.205 19.000 -0.004 0.000 0.818 165 A HN 0.286 nan 8.150 nan 0.000 0.443 166 L N 0.108 121.349 121.223 0.031 0.000 1.989 166 L HA -0.134 4.232 4.340 0.043 0.000 0.211 166 L C 2.488 179.400 176.870 0.071 0.000 1.071 166 L CA 2.685 57.559 54.840 0.055 0.000 0.749 166 L CB -0.692 41.399 42.059 0.053 0.000 0.890 166 L HN 0.281 nan 8.230 nan 0.000 0.431 167 S N -0.401 115.330 115.700 0.051 0.000 2.442 167 S HA -0.079 4.417 4.470 0.043 0.000 0.236 167 S C 1.927 176.572 174.600 0.075 0.000 1.007 167 S CA 0.897 59.126 58.200 0.049 0.000 0.965 167 S CB -0.482 62.736 63.200 0.031 0.000 0.773 167 S HN 0.650 nan 8.310 nan 0.000 0.504 168 A N 0.760 123.636 122.820 0.093 0.000 2.123 168 A HA 0.277 4.623 4.320 0.043 0.000 0.214 168 A C 0.785 178.512 177.584 0.239 0.000 1.152 168 A CA 0.123 52.250 52.037 0.151 0.000 0.728 168 A CB -0.339 18.708 19.000 0.079 0.000 0.814 168 A HN 0.409 nan 8.150 nan 0.000 0.464 169 L N 0.512 121.824 121.223 0.148 0.000 2.485 169 L HA 0.122 4.488 4.340 0.043 0.000 0.275 169 L C -0.241 176.705 176.870 0.126 0.000 1.207 169 L CA 0.213 55.121 54.840 0.113 0.000 0.855 169 L CB 0.057 42.147 42.059 0.052 0.000 1.114 169 L HN 0.342 nan 8.230 nan 0.000 0.485 170 H N 1.550 120.564 119.070 -0.094 0.000 2.651 170 H HA 0.314 4.896 4.556 0.043 0.000 0.252 170 H C -2.241 172.989 175.328 -0.164 0.000 1.365 170 H CA -1.446 54.542 56.048 -0.100 0.000 1.539 170 H CB 0.367 30.098 29.762 -0.052 0.000 1.621 170 H HN 0.372 nan 8.280 nan 0.000 0.526 171 P HA 0.060 nan 4.420 nan 0.000 0.274 171 P C 0.066 177.293 177.300 -0.122 0.000 1.246 171 P CA -0.478 62.455 63.100 -0.279 0.000 0.795 171 P CB 0.933 32.246 31.700 -0.645 0.000 1.006 172 D N 0.138 120.496 120.400 -0.071 0.000 2.453 172 D HA 0.012 4.678 4.640 0.043 0.000 0.223 172 D C 1.099 177.419 176.300 0.034 0.000 1.183 172 D CA -0.112 53.888 54.000 -0.000 0.000 0.933 172 D CB -0.165 40.635 40.800 -0.000 0.000 1.038 172 D HN 0.355 nan 8.370 nan 0.000 0.513 173 H N 4.263 123.311 119.070 -0.037 0.000 2.321 173 H HA -0.178 4.405 4.556 0.045 0.000 0.295 173 H C 1.913 177.257 175.328 0.027 0.000 1.102 173 H CA 2.471 58.518 56.048 -0.001 0.000 1.266 173 H CB 0.261 30.033 29.762 0.017 0.000 1.363 173 H HN 0.404 nan 8.280 nan 0.000 0.492 174 R N -0.206 120.283 120.500 -0.019 0.000 2.081 174 R HA -0.108 4.258 4.340 0.043 0.000 0.235 174 R C 2.389 178.666 176.300 -0.037 0.000 1.131 174 R CA 1.358 57.421 56.100 -0.061 0.000 0.960 174 R CB -0.439 29.858 30.300 -0.005 0.000 0.856 174 R HN 0.402 nan 8.270 nan 0.000 0.436 175 A N 0.869 123.690 122.820 0.002 0.000 1.969 175 A HA -0.073 4.273 4.320 0.043 0.000 0.218 175 A C 2.145 179.789 177.584 0.100 0.000 1.169 175 A CA 0.968 53.024 52.037 0.032 0.000 0.635 175 A CB -0.398 18.628 19.000 0.042 0.000 0.810 175 A HN 0.360 nan 8.150 nan 0.000 0.445 176 L N -0.109 121.168 121.223 0.089 0.000 2.275 176 L HA -0.103 4.263 4.340 0.043 0.000 0.215 176 L C 2.429 179.395 176.870 0.159 0.000 1.119 176 L CA 1.007 55.955 54.840 0.181 0.000 0.790 176 L CB -0.314 41.775 42.059 0.050 0.000 0.919 176 L HN 0.312 nan 8.230 nan 0.000 0.443 177 S N -0.081 115.618 115.700 -0.003 0.000 2.442 177 S HA -0.155 4.341 4.470 0.043 0.000 0.236 177 S C 1.611 176.215 174.600 0.006 0.000 1.007 177 S CA 0.984 59.173 58.200 -0.017 0.000 0.965 177 S CB -0.361 62.792 63.200 -0.079 0.000 0.773 177 S HN 0.427 nan 8.310 nan 0.000 0.504 178 N N 0.620 119.267 118.700 -0.089 0.000 2.573 178 N HA 0.029 4.795 4.740 0.043 0.000 0.187 178 N C -0.690 174.407 175.510 -0.688 0.000 1.107 178 N CA 0.351 53.176 53.050 -0.375 0.000 0.918 178 N CB -0.157 38.101 38.487 -0.382 0.000 0.966 178 N HN 0.279 nan 8.380 nan 0.000 0.448 179 F N 0.616 120.410 119.950 -0.259 0.000 2.313 179 F HA 0.293 4.833 4.527 0.021 0.000 0.369 179 F C 0.415 176.134 175.800 -0.136 0.000 1.109 179 F CA -0.799 57.073 58.000 -0.213 0.000 1.132 179 F CB 0.402 39.332 39.000 -0.116 0.000 1.291 179 F HN -0.012 nan 8.300 nan 0.000 0.496 180 H N 1.055 120.138 119.070 0.021 0.000 2.511 180 H HA 0.130 4.704 4.556 0.031 0.000 0.346 180 H C 0.173 175.475 175.328 -0.043 0.000 1.128 180 H CA -0.732 55.299 56.048 -0.029 0.000 1.342 180 H CB 0.836 30.583 29.762 -0.024 0.000 1.470 180 H HN 0.578 nan 8.280 nan 0.000 0.546 181 D N 1.619 122.044 120.400 0.041 0.000 2.689 181 D HA -0.189 4.477 4.640 0.043 0.000 0.237 181 D C -0.856 175.395 176.300 -0.081 0.000 1.148 181 D CA 1.296 55.306 54.000 0.017 0.000 0.656 181 D CB -0.696 40.191 40.800 0.144 0.000 1.050 181 D HN 0.617 nan 8.370 nan 0.000 0.426 182 M N -2.885 116.473 119.600 -0.403 0.000 2.833 182 M HA 0.723 5.229 4.480 0.043 0.000 0.270 182 M C -1.790 174.265 176.300 -0.408 0.000 1.209 182 M CA -0.940 54.179 55.300 -0.302 0.000 0.826 182 M CB 1.608 34.174 32.600 -0.058 0.000 1.657 182 M HN 0.016 nan 8.290 nan 0.000 0.492 183 A N 1.840 124.606 122.820 -0.090 0.000 2.342 183 A HA 0.805 5.151 4.320 0.043 0.000 0.323 183 A C -0.870 176.717 177.584 0.004 0.000 1.125 183 A CA -0.764 51.305 52.037 0.054 0.000 0.785 183 A CB 1.012 20.206 19.000 0.324 0.000 1.221 183 A HN 0.678 nan 8.150 nan 0.000 0.463 184 I N 3.050 123.616 120.570 -0.007 0.000 2.297 184 I HA 0.217 4.413 4.170 0.043 0.000 0.291 184 I C -0.377 175.736 176.117 -0.007 0.000 1.033 184 I CA -0.448 60.832 61.300 -0.034 0.000 1.253 184 I CB 0.110 38.112 38.000 0.003 0.000 1.396 184 I HN 0.522 nan 8.210 nan 0.000 0.476 185 N N 6.057 124.681 118.700 -0.126 0.000 2.444 185 N HA 0.326 5.092 4.740 0.043 0.000 0.262 185 N C -1.038 174.565 175.510 0.156 0.000 0.974 185 N CA -0.284 52.715 53.050 -0.085 0.000 0.933 185 N CB 2.135 40.443 38.487 -0.298 0.000 1.137 185 N HN 0.479 nan 8.380 nan 0.000 0.498 186 C N 3.270 122.686 119.300 0.193 0.000 2.303 186 C HA 0.654 5.140 4.460 0.043 0.000 0.326 186 C C -0.051 175.113 174.990 0.289 0.000 1.285 186 C CA -0.841 58.315 59.018 0.230 0.000 1.675 186 C CB -1.221 26.649 27.740 0.216 0.000 2.289 186 C HN 0.711 nan 8.230 nan 0.000 0.512 187 F N 1.275 121.328 119.950 0.172 0.000 2.603 187 F HA 0.974 5.525 4.527 0.039 0.000 0.317 187 F C -0.307 175.644 175.800 0.253 0.000 1.066 187 F CA -0.876 57.240 58.000 0.195 0.000 0.941 187 F CB 1.275 40.383 39.000 0.179 0.000 1.291 187 F HN 0.710 nan 8.300 nan 0.000 0.472 188 A N 0.938 124.019 122.820 0.435 0.000 2.605 188 A HA 0.927 5.273 4.320 0.043 0.000 0.294 188 A C -0.375 177.359 177.584 0.251 0.000 1.062 188 A CA -0.179 52.031 52.037 0.288 0.000 0.682 188 A CB 1.029 20.086 19.000 0.095 0.000 1.278 188 A HN 2.422 nan 8.150 nan 0.000 0.410 189 G N -0.870 107.858 108.800 -0.120 0.000 2.334 189 G HA2 0.722 4.708 3.960 0.043 0.000 0.249 189 G HA3 0.722 4.708 3.960 0.043 0.000 0.249 189 G C -0.543 173.638 174.900 -1.199 0.000 1.327 189 G CA 0.592 45.280 45.100 -0.688 0.000 0.979 189 G HN 2.732 nan 8.290 nan 0.000 0.471 190 A N -1.905 119.938 122.820 -1.628 0.000 2.583 190 A HA 0.958 5.304 4.320 0.043 0.000 0.298 190 A C 1.035 178.243 177.584 -0.627 0.000 1.055 190 A CA 1.432 52.918 52.037 -0.919 0.000 0.714 190 A CB 0.735 19.490 19.000 -0.409 0.000 1.277 190 A HN 2.895 nan 8.150 nan 0.000 0.406 191 G N 1.988 110.738 108.800 -0.084 0.000 2.574 191 G HA2 -0.327 3.659 3.960 0.043 0.000 0.301 191 G HA3 -0.327 3.659 3.960 0.043 0.000 0.301 191 G C 1.147 176.160 174.900 0.188 0.000 1.166 191 G CA 1.566 46.702 45.100 0.060 0.000 0.971 191 G HN 2.071 nan 8.290 nan 0.000 0.542 192 R N 1.216 121.749 120.500 0.054 0.000 2.317 192 R HA 0.246 4.612 4.340 0.043 0.000 0.208 192 R C 0.276 176.623 176.300 0.078 0.000 0.914 192 R CA 0.260 56.424 56.100 0.106 0.000 1.060 192 R CB 0.142 30.478 30.300 0.060 0.000 1.015 192 R HN 0.379 nan 8.270 nan 0.000 0.498 193 R N 0.625 121.032 120.500 -0.154 0.000 2.473 193 R HA 0.188 4.554 4.340 0.043 0.000 0.303 193 R C -1.897 174.033 176.300 -0.616 0.000 1.002 193 R CA -0.353 55.603 56.100 -0.240 0.000 0.884 193 R CB 0.813 30.984 30.300 -0.215 0.000 1.173 193 R HN 0.047 nan 8.270 nan 0.000 0.464 194 W N 1.799 123.056 121.300 -0.073 0.000 2.844 194 W HA 0.510 5.199 4.660 0.048 0.000 0.340 194 W C 0.463 176.949 176.519 -0.055 0.000 1.093 194 W CA -0.753 56.566 57.345 -0.043 0.000 1.212 194 W CB 1.331 30.752 29.460 -0.065 0.000 1.422 194 W HN 0.014 nan 8.180 nan 0.000 0.515 195 R N 1.440 122.052 120.500 0.185 0.000 2.604 195 R HA 0.724 5.090 4.340 0.043 0.000 0.287 195 R C -0.705 175.694 176.300 0.165 0.000 0.970 195 R CA -0.771 55.388 56.100 0.100 0.000 0.946 195 R CB 2.108 32.437 30.300 0.047 0.000 1.127 195 R HN 0.473 nan 8.270 nan 0.000 0.473 196 S N 1.238 116.979 115.700 0.068 0.000 2.549 196 S HA 0.633 5.129 4.470 0.043 0.000 0.280 196 S C -1.183 173.393 174.600 -0.041 0.000 1.109 196 S CA -0.771 57.468 58.200 0.064 0.000 0.905 196 S CB 1.394 64.603 63.200 0.014 0.000 1.081 196 S HN 0.498 nan 8.310 nan 0.000 0.477 197 R N 2.355 122.810 120.500 -0.075 0.000 2.575 197 R HA 0.502 4.868 4.340 0.043 0.000 0.293 197 R C -1.036 174.980 176.300 -0.473 0.000 0.983 197 R CA -0.737 55.193 56.100 -0.284 0.000 0.887 197 R CB 1.992 32.141 30.300 -0.251 0.000 1.184 197 R HN 0.525 nan 8.270 nan 0.000 0.445 198 M N 3.804 123.024 119.600 -0.634 0.000 2.456 198 M HA 0.514 5.020 4.480 0.043 0.000 0.324 198 M C -1.846 173.975 176.300 -0.799 0.000 1.124 198 M CA -0.552 54.419 55.300 -0.548 0.000 0.959 198 M CB 1.435 33.882 32.600 -0.256 0.000 1.692 198 M HN 0.560 nan 8.290 nan 0.000 0.444 199 F N 1.619 121.573 119.950 0.006 0.000 2.547 199 F HA 0.540 5.090 4.527 0.039 0.000 0.316 199 F C 0.093 175.917 175.800 0.041 0.000 1.121 199 F CA -0.721 57.297 58.000 0.030 0.000 0.911 199 F CB 2.140 41.154 39.000 0.024 0.000 1.179 199 F HN 0.565 nan 8.300 nan 0.000 0.443 200 S N 3.688 119.534 115.700 0.244 0.000 2.548 200 S HA 0.295 4.791 4.470 0.043 0.000 0.168 200 S C -2.244 172.457 174.600 0.168 0.000 1.068 200 S CA -0.937 57.344 58.200 0.136 0.000 1.129 200 S CB 0.713 63.982 63.200 0.115 0.000 1.435 200 S HN 0.285 nan 8.310 nan 0.000 0.410 201 P HA -0.071 nan 4.420 nan 0.000 0.216 201 P C 1.500 178.824 177.300 0.041 0.000 1.150 201 P CA 1.499 64.642 63.100 0.073 0.000 0.837 201 P CB 0.018 31.572 31.700 -0.243 0.000 0.786 202 A N -1.119 121.680 122.820 -0.034 0.000 1.986 202 A HA -0.197 4.149 4.320 0.043 0.000 0.220 202 A C 1.484 179.072 177.584 0.007 0.000 1.171 202 A CA 1.492 53.474 52.037 -0.092 0.000 0.640 202 A CB -1.615 17.222 19.000 -0.270 0.000 0.811 202 A HN 0.161 nan 8.150 nan 0.000 0.451 203 Y N -0.945 119.415 120.300 0.099 0.000 2.524 203 Y HA 0.402 4.976 4.550 0.040 0.000 0.266 203 Y C 1.644 177.605 175.900 0.101 0.000 1.180 203 Y CA -0.713 57.441 58.100 0.089 0.000 1.244 203 Y CB -0.573 37.936 38.460 0.082 0.000 1.125 203 Y HN 0.419 nan 8.280 nan 0.000 0.524 204 G N 0.622 109.562 108.800 0.234 0.000 2.198 204 G HA2 -0.196 3.790 3.960 0.043 0.000 0.257 204 G HA3 -0.196 3.790 3.960 0.043 0.000 0.257 204 G C -0.487 174.522 174.900 0.183 0.000 1.042 204 G CA 0.418 45.633 45.100 0.192 0.000 0.791 204 G HN 0.299 nan 8.290 nan 0.000 0.502 205 V N -0.036 120.002 119.914 0.206 0.000 2.577 205 V HA 0.518 4.664 4.120 0.043 0.000 0.303 205 V C 1.311 177.506 176.094 0.168 0.000 1.042 205 V CA 0.056 62.444 62.300 0.147 0.000 0.872 205 V CB 1.825 33.717 31.823 0.114 0.000 0.998 205 V HN 0.288 nan 8.190 nan 0.000 0.423 206 V N 4.552 124.479 119.914 0.021 0.000 2.255 206 V HA -0.023 4.123 4.120 0.043 0.000 0.247 206 V C 0.941 177.119 176.094 0.140 0.000 1.051 206 V CA 2.108 64.339 62.300 -0.116 0.000 1.018 206 V CB -0.211 31.429 31.823 -0.305 0.000 0.641 206 V HN 0.909 nan 8.190 nan 0.000 0.445 207 E N -0.469 119.758 120.200 0.045 0.000 2.274 207 E HA 0.318 4.694 4.350 0.043 0.000 0.269 207 E C -1.505 175.036 176.600 -0.099 0.000 0.891 207 E CA -0.522 55.846 56.400 -0.054 0.000 0.784 207 E CB 1.704 31.372 29.700 -0.055 0.000 1.225 207 E HN 0.360 nan 8.360 nan 0.000 0.412 208 D N 2.628 122.941 120.400 -0.145 0.000 2.225 208 D HA 0.420 5.086 4.640 0.043 0.000 0.249 208 D C 0.585 176.775 176.300 -0.182 0.000 1.052 208 D CA 0.140 54.059 54.000 -0.134 0.000 0.909 208 D CB 1.669 42.410 40.800 -0.099 0.000 1.186 208 D HN 0.444 nan 8.370 nan 0.000 0.431 209 A N 2.774 125.485 122.820 -0.182 0.000 1.930 209 A HA 0.425 4.771 4.320 0.043 0.000 0.215 209 A C 0.776 178.243 177.584 -0.194 0.000 1.176 209 A CA 1.088 53.019 52.037 -0.176 0.000 0.632 209 A CB -0.094 18.816 19.000 -0.151 0.000 0.819 209 A HN 0.669 nan 8.150 nan 0.000 0.445 210 A N -0.824 121.856 122.820 -0.233 0.000 2.550 210 A HA 0.537 4.883 4.320 0.043 0.000 0.282 210 A C -0.498 176.972 177.584 -0.190 0.000 1.071 210 A CA -0.245 51.651 52.037 -0.235 0.000 0.838 210 A CB 0.303 19.235 19.000 -0.113 0.000 1.361 210 A HN 0.044 nan 8.150 nan 0.000 0.408 211 T N 2.300 116.730 114.554 -0.205 0.000 3.145 211 T HA 0.395 4.771 4.350 0.043 0.000 0.348 211 T C 1.525 176.147 174.700 -0.131 0.000 1.299 211 T CA 0.444 62.468 62.100 -0.126 0.000 1.037 211 T CB 0.977 69.741 68.868 -0.173 0.000 1.122 211 T HN 0.920 nan 8.240 nan 0.000 0.600 212 G N 1.985 110.816 108.800 0.051 0.000 2.422 212 G HA2 -0.198 3.788 3.960 0.043 0.000 0.218 212 G HA3 -0.198 3.788 3.960 0.043 0.000 0.218 212 G C 1.746 176.700 174.900 0.089 0.000 1.140 212 G CA 0.921 46.108 45.100 0.145 0.000 0.775 212 G HN 0.693 nan 8.290 nan 0.000 0.545 213 S N 0.400 116.142 115.700 0.069 0.000 2.522 213 S HA 0.369 4.865 4.470 0.043 0.000 0.227 213 S C 2.276 176.909 174.600 0.055 0.000 0.986 213 S CA 1.036 59.353 58.200 0.196 0.000 0.929 213 S CB 0.078 63.468 63.200 0.317 0.000 0.769 213 S HN 0.480 nan 8.310 nan 0.000 0.529 214 A N 1.157 123.777 122.820 -0.333 0.000 2.081 214 A HA 0.647 4.992 4.320 0.043 0.000 0.214 214 A C 2.327 179.842 177.584 -0.115 0.000 1.158 214 A CA 0.807 52.622 52.037 -0.369 0.000 0.724 214 A CB -0.941 17.693 19.000 -0.609 0.000 0.826 214 A HN 0.700 nan 8.150 nan 0.000 0.463 215 A N 0.042 122.774 122.820 -0.147 0.000 1.873 215 A HA 0.160 4.506 4.320 0.043 0.000 0.215 215 A C 2.358 179.825 177.584 -0.194 0.000 1.186 215 A CA 1.833 53.756 52.037 -0.189 0.000 0.616 215 A CB -1.361 17.535 19.000 -0.174 0.000 0.823 215 A HN 0.629 nan 8.150 nan 0.000 0.442 216 G N 0.210 108.955 108.800 -0.091 0.000 2.480 216 G HA2 -0.175 3.811 3.960 0.043 0.000 0.216 216 G HA3 -0.175 3.811 3.960 0.043 0.000 0.216 216 G C -0.252 174.534 174.900 -0.190 0.000 1.200 216 G CA 1.336 46.389 45.100 -0.079 0.000 0.782 216 G HN 0.477 nan 8.290 nan 0.000 0.554 217 P HA -0.093 nan 4.420 nan 0.000 0.217 217 P C 1.948 178.614 177.300 -1.056 0.000 1.148 217 P CA 0.626 63.426 63.100 -0.500 0.000 0.828 217 P CB -0.076 31.514 31.700 -0.183 0.000 0.783 218 L N -0.835 119.783 121.223 -1.009 0.000 2.109 218 L HA 0.037 4.403 4.340 0.043 0.000 0.207 218 L C 2.157 178.456 176.870 -0.952 0.000 1.086 218 L CA 1.720 55.758 54.840 -1.337 0.000 0.760 218 L CB -1.423 39.998 42.059 -1.064 0.000 0.910 218 L HN -0.137 nan 8.230 nan 0.000 0.437 219 A N -0.091 122.338 122.820 -0.652 0.000 1.873 219 A HA -0.147 4.199 4.320 0.043 0.000 0.215 219 A C 2.237 179.496 177.584 -0.542 0.000 1.186 219 A CA 1.922 53.635 52.037 -0.540 0.000 0.616 219 A CB -0.847 17.953 19.000 -0.335 0.000 0.823 219 A HN 0.465 nan 8.150 nan 0.000 0.442 220 I N -1.118 119.187 120.570 -0.441 0.000 2.151 220 I HA -0.340 3.856 4.170 0.043 0.000 0.243 220 I C 2.544 178.361 176.117 -0.501 0.000 1.080 220 I CA 2.026 63.109 61.300 -0.361 0.000 1.339 220 I CB -0.506 37.373 38.000 -0.201 0.000 1.039 220 I HN 0.532 nan 8.210 nan 0.000 0.409 221 H N 1.043 119.669 119.070 -0.740 0.000 2.352 221 H HA -0.135 4.450 4.556 0.048 0.000 0.299 221 H C 2.073 177.060 175.328 -0.569 0.000 1.097 221 H CA 1.779 57.458 56.048 -0.614 0.000 1.311 221 H CB -0.179 29.003 29.762 -0.966 0.000 1.377 221 H HN 0.211 nan 8.280 nan 0.000 0.504 222 L N -0.707 120.036 121.223 -0.801 0.000 2.093 222 L HA -0.080 4.286 4.340 0.043 0.000 0.208 222 L C 2.788 179.255 176.870 -0.671 0.000 1.085 222 L CA 0.934 55.261 54.840 -0.856 0.000 0.755 222 L CB -0.557 40.905 42.059 -0.994 0.000 0.904 222 L HN 0.382 nan 8.230 nan 0.000 0.435 223 A N 0.061 122.430 122.820 -0.752 0.000 1.897 223 A HA -0.158 4.188 4.320 0.043 0.000 0.215 223 A C 2.385 179.523 177.584 -0.743 0.000 1.181 223 A CA 1.126 52.603 52.037 -0.934 0.000 0.620 223 A CB -0.402 17.569 19.000 -1.715 0.000 0.821 223 A HN 0.270 nan 8.150 nan 0.000 0.443 224 R N -0.953 119.164 120.500 -0.638 0.000 2.105 224 R HA -0.103 4.263 4.340 0.043 0.000 0.239 224 R C 1.009 176.978 176.300 -0.551 0.000 1.135 224 R CA 1.385 57.213 56.100 -0.454 0.000 0.967 224 R CB -0.316 29.657 30.300 -0.545 0.000 0.861 224 R HN 0.619 nan 8.270 nan 0.000 0.442 225 H N -1.010 117.835 119.070 -0.375 0.000 2.519 225 H HA 0.164 4.744 4.556 0.040 0.000 0.289 225 H C 1.023 176.221 175.328 -0.216 0.000 1.040 225 H CA 0.693 56.563 56.048 -0.297 0.000 1.165 225 H CB 0.745 30.195 29.762 -0.521 0.000 1.462 225 H HN 0.477 nan 8.280 nan 0.000 0.555 226 G N 1.555 110.264 108.800 -0.152 0.000 2.155 226 G HA2 -0.297 3.689 3.960 0.043 0.000 0.257 226 G HA3 -0.297 3.689 3.960 0.043 0.000 0.257 226 G C 1.146 176.012 174.900 -0.057 0.000 0.983 226 G CA 0.330 45.386 45.100 -0.073 0.000 0.676 226 G HN 0.346 nan 8.290 nan 0.000 0.528 227 Q N -0.629 119.088 119.800 -0.138 0.000 2.376 227 Q HA 0.330 4.696 4.340 0.043 0.000 0.206 227 Q C 1.709 177.702 176.000 -0.011 0.000 0.921 227 Q CA 1.477 57.261 55.803 -0.031 0.000 0.911 227 Q CB 0.351 29.057 28.738 -0.053 0.000 1.032 227 Q HN 1.034 nan 8.270 nan 0.000 0.510 228 I N -3.394 117.092 120.570 -0.142 0.000 3.279 228 I HA 0.487 4.683 4.170 0.043 0.000 0.315 228 I C -0.874 175.126 176.117 -0.195 0.000 1.187 228 I CA -1.324 59.903 61.300 -0.122 0.000 0.953 228 I CB 2.148 40.062 38.000 -0.142 0.000 1.279 228 I HN -0.289 nan 8.210 nan 0.000 0.465 229 E N 1.143 121.261 120.200 -0.138 0.000 2.242 229 E HA 0.412 4.788 4.350 0.043 0.000 0.275 229 E C -1.412 175.089 176.600 -0.165 0.000 1.002 229 E CA -0.820 55.512 56.400 -0.113 0.000 0.841 229 E CB 1.516 31.209 29.700 -0.011 0.000 1.109 229 E HN 0.325 nan 8.360 nan 0.000 0.394 230 F N 0.862 120.776 119.950 -0.060 0.000 2.607 230 F HA 0.096 4.647 4.527 0.040 0.000 0.374 230 F C 1.698 177.474 175.800 -0.040 0.000 1.104 230 F CA 2.027 59.990 58.000 -0.060 0.000 1.296 230 F CB 0.473 39.446 39.000 -0.046 0.000 1.085 230 F HN 0.773 nan 8.300 nan 0.000 0.584 231 G N 2.010 110.892 108.800 0.138 0.000 2.195 231 G HA2 -0.296 3.690 3.960 0.043 0.000 0.246 231 G HA3 -0.296 3.690 3.960 0.043 0.000 0.246 231 G C 0.211 175.132 174.900 0.035 0.000 0.984 231 G CA -0.017 45.135 45.100 0.087 0.000 0.633 231 G HN 0.654 nan 8.290 nan 0.000 0.525 232 Q N 1.829 121.630 119.800 0.002 0.000 2.295 232 Q HA 0.457 4.822 4.340 0.043 0.000 0.259 232 Q C -2.128 173.871 176.000 -0.003 0.000 0.976 232 Q CA -1.819 53.982 55.803 -0.002 0.000 0.923 232 Q CB 1.213 29.939 28.738 -0.021 0.000 1.185 232 Q HN 0.289 nan 8.270 nan 0.000 0.410 233 P HA 0.016 nan 4.420 nan 0.000 0.276 233 P C -0.845 176.496 177.300 0.068 0.000 1.235 233 P CA -0.087 63.046 63.100 0.054 0.000 0.772 233 P CB 0.889 32.638 31.700 0.082 0.000 0.871 234 V N 0.204 120.152 119.914 0.057 0.000 2.919 234 V HA 0.593 4.739 4.120 0.043 0.000 0.316 234 V C -0.271 175.855 176.094 0.054 0.000 1.077 234 V CA -0.968 61.377 62.300 0.075 0.000 0.977 234 V CB 2.129 33.965 31.823 0.020 0.000 1.039 234 V HN 0.390 nan 8.190 nan 0.000 0.441 235 E N 2.631 122.846 120.200 0.024 0.000 2.145 235 E HA 0.613 4.989 4.350 0.043 0.000 0.270 235 E C -1.295 175.234 176.600 -0.118 0.000 0.906 235 E CA -0.468 55.822 56.400 -0.182 0.000 0.761 235 E CB 2.333 31.932 29.700 -0.169 0.000 1.116 235 E HN 0.667 nan 8.360 nan 0.000 0.408 236 I N 3.770 124.205 120.570 -0.226 0.000 2.362 236 I HA 0.214 4.410 4.170 0.043 0.000 0.289 236 I C -0.891 175.093 176.117 -0.221 0.000 0.994 236 I CA -0.879 60.330 61.300 -0.151 0.000 1.158 236 I CB 1.128 39.016 38.000 -0.186 0.000 1.315 236 I HN 0.265 nan 8.210 nan 0.000 0.451 237 L N 7.305 128.447 121.223 -0.134 0.000 2.280 237 L HA 0.504 4.870 4.340 0.043 0.000 0.287 237 L C -0.586 176.217 176.870 -0.111 0.000 1.023 237 L CA 0.201 54.957 54.840 -0.139 0.000 0.819 237 L CB 1.229 43.225 42.059 -0.104 0.000 1.212 237 L HN 0.645 nan 8.230 nan 0.000 0.420 238 Q N 3.299 123.011 119.800 -0.146 0.000 2.387 238 Q HA 0.610 4.976 4.340 0.043 0.000 0.273 238 Q C 0.535 176.457 176.000 -0.129 0.000 1.089 238 Q CA -0.054 55.662 55.803 -0.144 0.000 0.824 238 Q CB 1.840 30.459 28.738 -0.199 0.000 1.367 238 Q HN 0.967 nan 8.270 nan 0.000 0.443 239 G N 1.033 109.757 108.800 -0.127 0.000 2.143 239 G HA2 -0.234 3.752 3.960 0.043 0.000 0.249 239 G HA3 -0.234 3.752 3.960 0.043 0.000 0.249 239 G C 0.426 175.277 174.900 -0.082 0.000 0.981 239 G CA 0.343 45.375 45.100 -0.115 0.000 0.665 239 G HN 0.484 nan 8.290 nan 0.000 0.528 240 V N 0.061 119.934 119.914 -0.069 0.000 2.358 240 V HA -0.083 4.063 4.120 0.043 0.000 0.246 240 V C 2.562 178.630 176.094 -0.042 0.000 1.047 240 V CA 2.777 65.047 62.300 -0.050 0.000 1.035 240 V CB -0.290 31.509 31.823 -0.040 0.000 0.658 240 V HN 0.473 nan 8.190 nan 0.000 0.452 241 E N 0.506 120.681 120.200 -0.042 0.000 2.268 241 E HA -0.078 4.298 4.350 0.043 0.000 0.195 241 E C 1.742 178.318 176.600 -0.039 0.000 0.995 241 E CA 1.058 57.438 56.400 -0.033 0.000 0.836 241 E CB -0.266 29.417 29.700 -0.027 0.000 0.763 241 E HN 0.856 nan 8.360 nan 0.000 0.491 242 I N -4.212 116.328 120.570 -0.051 0.000 3.861 242 I HA 0.403 4.599 4.170 0.043 0.000 0.329 242 I C 1.032 177.119 176.117 -0.049 0.000 1.321 242 I CA 0.312 61.581 61.300 -0.051 0.000 1.126 242 I CB 0.029 37.991 38.000 -0.062 0.000 1.018 242 I HN 0.080 nan 8.210 nan 0.000 0.407 243 G N 2.410 111.184 108.800 -0.045 0.000 2.147 243 G HA2 -0.240 3.746 3.960 0.043 0.000 0.244 243 G HA3 -0.240 3.746 3.960 0.043 0.000 0.244 243 G C 0.142 175.014 174.900 -0.047 0.000 1.005 243 G CA -0.233 44.843 45.100 -0.040 0.000 0.713 243 G HN 0.431 nan 8.290 nan 0.000 0.515 244 R N 0.166 120.632 120.500 -0.057 0.000 2.748 244 R HA 0.269 4.635 4.340 0.043 0.000 0.283 244 R C -2.757 173.507 176.300 -0.060 0.000 1.507 244 R CA -1.690 54.373 56.100 -0.062 0.000 1.666 244 R CB 1.189 31.441 30.300 -0.079 0.000 1.237 244 R HN 0.333 nan 8.270 nan 0.000 0.633 245 P HA 0.051 nan 4.420 nan 0.000 0.267 245 P C -0.590 176.688 177.300 -0.037 0.000 1.209 245 P CA 0.276 63.347 63.100 -0.047 0.000 0.763 245 P CB 0.938 32.618 31.700 -0.033 0.000 0.816 246 S N 3.342 119.005 115.700 -0.061 0.000 2.557 246 S HA 0.478 4.974 4.470 0.043 0.000 0.291 246 S C -0.257 174.268 174.600 -0.125 0.000 1.116 246 S CA -0.657 57.515 58.200 -0.047 0.000 0.992 246 S CB 1.098 64.260 63.200 -0.064 0.000 1.028 246 S HN 0.323 nan 8.310 nan 0.000 0.484 247 L N 3.831 125.005 121.223 -0.081 0.000 2.276 247 L HA 0.526 4.891 4.340 0.043 0.000 0.286 247 L C -0.582 176.096 176.870 -0.319 0.000 1.024 247 L CA -0.162 54.533 54.840 -0.242 0.000 0.826 247 L CB 0.800 42.750 42.059 -0.181 0.000 1.211 247 L HN 0.483 nan 8.230 nan 0.000 0.422 248 M N 3.474 122.737 119.600 -0.562 0.000 2.364 248 M HA 0.489 4.995 4.480 0.043 0.000 0.334 248 M C -1.173 174.817 176.300 -0.517 0.000 1.107 248 M CA -0.362 54.620 55.300 -0.529 0.000 0.988 248 M CB 1.919 34.043 32.600 -0.794 0.000 1.673 248 M HN 0.202 nan 8.290 nan 0.000 0.441 249 F N 1.607 121.581 119.950 0.039 0.000 2.427 249 F HA 0.765 5.318 4.527 0.043 0.000 0.346 249 F C 0.165 175.973 175.800 0.014 0.000 1.120 249 F CA -0.629 57.389 58.000 0.030 0.000 1.033 249 F CB 1.611 40.648 39.000 0.062 0.000 1.126 249 F HN 0.631 nan 8.300 nan 0.000 0.462 250 A N 3.689 126.571 122.820 0.104 0.000 2.475 250 A HA 0.846 5.192 4.320 0.043 0.000 0.301 250 A C -1.285 176.308 177.584 0.014 0.000 1.059 250 A CA -0.861 51.195 52.037 0.032 0.000 0.710 250 A CB 2.036 20.996 19.000 -0.068 0.000 1.288 250 A HN 0.716 nan 8.150 nan 0.000 0.408 251 K N 0.979 121.385 120.400 0.009 0.000 2.588 251 K HA 0.624 4.970 4.320 0.043 0.000 0.250 251 K C -1.288 175.320 176.600 0.013 0.000 0.972 251 K CA -0.292 55.999 56.287 0.005 0.000 0.821 251 K CB 1.787 34.306 32.500 0.031 0.000 1.249 251 K HN 1.112 nan 8.250 nan 0.000 0.442 252 A N 4.287 127.118 122.820 0.018 0.000 2.267 252 A HA 0.403 4.749 4.320 0.043 0.000 0.315 252 A C -0.868 176.831 177.584 0.191 0.000 1.297 252 A CA -0.562 51.529 52.037 0.091 0.000 0.865 252 A CB 0.582 19.635 19.000 0.088 0.000 1.165 252 A HN 0.794 nan 8.150 nan 0.000 0.513 253 E N 1.219 121.494 120.200 0.126 0.000 2.214 253 E HA 0.632 5.008 4.350 0.043 0.000 0.274 253 E C 0.724 177.342 176.600 0.030 0.000 0.977 253 E CA 0.485 56.943 56.400 0.096 0.000 0.827 253 E CB 1.680 31.410 29.700 0.051 0.000 1.130 253 E HN 1.229 nan 8.360 nan 0.000 0.394 254 G N 1.938 110.719 108.800 -0.031 0.000 2.408 254 G HA2 -0.131 3.855 3.960 0.043 0.000 0.204 254 G HA3 -0.131 3.855 3.960 0.043 0.000 0.204 254 G C -0.897 173.760 174.900 -0.405 0.000 1.186 254 G CA -0.820 44.189 45.100 -0.152 0.000 1.139 254 G HN 0.368 nan 8.290 nan 0.000 0.563 255 R N -0.814 119.353 120.500 -0.555 0.000 2.831 255 R HA 0.790 5.156 4.340 0.043 0.000 0.266 255 R C 1.508 177.363 176.300 -0.743 0.000 1.051 255 R CA 0.026 55.546 56.100 -0.966 0.000 0.943 255 R CB 0.812 30.848 30.300 -0.441 0.000 1.228 255 R HN 1.352 nan 8.270 nan 0.000 0.467 256 A N 1.058 123.514 122.820 -0.606 0.000 1.903 256 A HA -0.258 4.088 4.320 0.043 0.000 0.219 256 A C 1.565 179.218 177.584 0.114 0.000 1.191 256 A CA 2.386 54.413 52.037 -0.016 0.000 0.638 256 A CB -0.643 18.469 19.000 0.186 0.000 0.823 256 A HN 0.781 nan 8.150 nan 0.000 0.451 257 E N -1.792 118.407 120.200 -0.001 0.000 2.418 257 E HA -0.081 4.295 4.350 0.043 0.000 0.197 257 E C 0.316 176.898 176.600 -0.030 0.000 1.026 257 E CA 1.099 57.495 56.400 -0.006 0.000 0.862 257 E CB 0.023 29.709 29.700 -0.023 0.000 0.799 257 E HN 0.444 nan 8.360 nan 0.000 0.518 258 Q N 0.868 120.639 119.800 -0.049 0.000 3.068 258 Q HA 0.299 4.665 4.340 0.043 0.000 0.209 258 Q C -1.987 173.974 176.000 -0.065 0.000 0.802 258 Q CA 0.044 55.817 55.803 -0.049 0.000 0.848 258 Q CB 0.727 29.431 28.738 -0.056 0.000 1.459 258 Q HN 0.220 nan 8.270 nan 0.000 0.455 259 L N 2.082 123.299 121.223 -0.011 0.000 2.290 259 L HA 0.449 4.814 4.340 0.043 0.000 0.284 259 L C 1.315 178.188 176.870 0.005 0.000 1.078 259 L CA 0.131 54.972 54.840 0.001 0.000 0.815 259 L CB 1.249 43.363 42.059 0.092 0.000 1.162 259 L HN 0.738 nan 8.230 nan 0.000 0.435 260 T N -0.472 114.079 114.554 -0.004 0.000 3.037 260 T HA 0.166 4.542 4.350 0.043 0.000 0.251 260 T C 0.692 175.399 174.700 0.011 0.000 1.079 260 T CA -0.091 62.010 62.100 0.000 0.000 1.067 260 T CB 0.240 69.104 68.868 -0.007 0.000 0.948 260 T HN 0.513 nan 8.240 nan 0.000 0.496 261 R N 0.119 120.632 120.500 0.022 0.000 2.563 261 R HA 0.520 4.886 4.340 0.043 0.000 0.262 261 R C -2.425 173.895 176.300 0.035 0.000 1.128 261 R CA -0.438 55.675 56.100 0.022 0.000 0.969 261 R CB 2.142 32.452 30.300 0.017 0.000 1.251 261 R HN 0.074 nan 8.270 nan 0.000 0.442 262 V N 3.620 123.550 119.914 0.027 0.000 2.304 262 V HA 0.318 4.463 4.120 0.043 0.000 0.278 262 V C -0.277 175.827 176.094 0.016 0.000 1.018 262 V CA -0.554 61.765 62.300 0.032 0.000 0.814 262 V CB 1.261 33.111 31.823 0.045 0.000 1.021 262 V HN 0.687 nan 8.190 nan 0.000 0.440 263 E N 3.858 124.070 120.200 0.019 0.000 2.174 263 E HA 0.626 5.002 4.350 0.043 0.000 0.282 263 E C -1.468 175.161 176.600 0.047 0.000 0.992 263 E CA -0.371 56.040 56.400 0.017 0.000 0.803 263 E CB 1.857 31.569 29.700 0.020 0.000 1.090 263 E HN 0.461 nan 8.360 nan 0.000 0.396 264 V N 3.761 123.714 119.914 0.066 0.000 2.588 264 V HA 0.433 4.579 4.120 0.043 0.000 0.304 264 V C -0.392 175.818 176.094 0.194 0.000 1.042 264 V CA -0.535 61.852 62.300 0.146 0.000 0.877 264 V CB 1.754 33.680 31.823 0.171 0.000 0.996 264 V HN 0.807 nan 8.190 nan 0.000 0.425 265 S N 2.599 118.479 115.700 0.300 0.000 2.627 265 S HA 1.032 5.528 4.470 0.043 0.000 0.283 265 S C -0.389 174.528 174.600 0.528 0.000 1.127 265 S CA -0.227 58.154 58.200 0.301 0.000 0.863 265 S CB 2.437 65.734 63.200 0.161 0.000 1.121 265 S HN 1.588 nan 8.310 nan 0.000 0.479 266 G N 0.624 109.628 108.800 0.341 0.000 2.489 266 G HA2 0.408 4.394 3.960 0.043 0.000 0.291 266 G HA3 0.408 4.394 3.960 0.043 0.000 0.291 266 G C -1.906 173.077 174.900 0.139 0.000 1.487 266 G CA -0.986 44.361 45.100 0.412 0.000 0.795 266 G HN 0.655 nan 8.290 nan 0.000 0.513 267 N N -0.616 118.197 118.700 0.188 0.000 2.467 267 N HA 0.611 5.377 4.740 0.043 0.000 0.262 267 N C 0.296 175.811 175.510 0.008 0.000 1.234 267 N CA 0.726 53.825 53.050 0.083 0.000 0.952 267 N CB 1.715 40.273 38.487 0.120 0.000 1.158 267 N HN 1.001 nan 8.380 nan 0.000 0.463 268 G N -1.195 107.597 108.800 -0.014 0.000 2.704 268 G HA2 0.577 4.563 3.960 0.043 0.000 0.293 268 G HA3 0.577 4.563 3.960 0.043 0.000 0.293 268 G C -1.140 173.757 174.900 -0.005 0.000 1.421 268 G CA -0.564 44.518 45.100 -0.030 0.000 0.870 268 G HN 0.434 nan 8.290 nan 0.000 0.492 269 V N -2.296 117.625 119.914 0.013 0.000 3.087 269 V HA 0.838 4.984 4.120 0.043 0.000 0.306 269 V C -0.185 175.938 176.094 0.047 0.000 1.187 269 V CA -0.976 61.341 62.300 0.028 0.000 0.999 269 V CB 1.435 33.286 31.823 0.048 0.000 1.049 269 V HN 0.769 nan 8.190 nan 0.000 0.431 270 T N 3.084 117.662 114.554 0.041 0.000 2.794 270 T HA 0.380 4.756 4.350 0.043 0.000 0.296 270 T C 0.157 174.917 174.700 0.100 0.000 0.949 270 T CA 0.319 62.450 62.100 0.052 0.000 1.101 270 T CB 0.897 69.770 68.868 0.009 0.000 0.905 270 T HN 0.784 nan 8.240 nan 0.000 0.516 271 F N 2.543 122.488 119.950 -0.008 0.000 2.437 271 F HA 0.511 5.065 4.527 0.044 0.000 0.288 271 F C 1.019 176.818 175.800 -0.001 0.000 1.085 271 F CA 0.464 58.465 58.000 0.000 0.000 1.430 271 F CB 0.138 39.144 39.000 0.010 0.000 1.120 271 F HN 0.687 nan 8.300 nan 0.000 0.556 272 G N 0.066 108.783 108.800 -0.138 0.000 2.559 272 G HA2 0.564 4.550 3.960 0.043 0.000 0.291 272 G HA3 0.564 4.550 3.960 0.043 0.000 0.291 272 G C -1.817 173.002 174.900 -0.135 0.000 1.424 272 G CA -0.903 44.053 45.100 -0.240 0.000 0.786 272 G HN 0.406 nan 8.290 nan 0.000 0.485 273 R N -1.126 119.242 120.500 -0.221 0.000 2.734 273 R HA 0.880 5.246 4.340 0.043 0.000 0.271 273 R C -0.231 175.740 176.300 -0.549 0.000 1.021 273 R CA -0.454 55.406 56.100 -0.400 0.000 0.893 273 R CB 1.580 31.731 30.300 -0.250 0.000 1.244 273 R HN 1.838 nan 8.270 nan 0.000 0.464 274 G N -0.199 107.995 108.800 -1.010 0.000 2.490 274 G HA2 0.461 4.447 3.960 0.043 0.000 0.308 274 G HA3 0.461 4.447 3.960 0.043 0.000 0.308 274 G C -1.667 172.975 174.900 -0.430 0.000 1.286 274 G CA -0.201 44.523 45.100 -0.625 0.000 0.825 274 G HN 0.587 nan 8.290 nan 0.000 0.479 275 T N -0.377 114.216 114.554 0.065 0.000 2.909 275 T HA 0.652 5.028 4.350 0.043 0.000 0.299 275 T C -0.627 174.307 174.700 0.389 0.000 1.073 275 T CA -0.350 61.900 62.100 0.249 0.000 0.999 275 T CB 1.062 70.007 68.868 0.128 0.000 1.098 275 T HN 1.060 nan 8.240 nan 0.000 0.477 276 I N 2.007 122.823 120.570 0.409 0.000 2.750 276 I HA 0.669 4.865 4.170 0.043 0.000 0.308 276 I C 1.079 177.337 176.117 0.236 0.000 1.016 276 I CA -1.110 60.378 61.300 0.314 0.000 1.098 276 I CB 1.992 40.179 38.000 0.312 0.000 1.279 276 I HN 0.401 nan 8.210 nan 0.000 0.454 277 V N 1.773 121.790 119.914 0.171 0.000 3.646 277 V HA 0.265 4.411 4.120 0.043 0.000 0.277 277 V C 0.201 176.382 176.094 0.145 0.000 1.274 277 V CA 0.400 62.781 62.300 0.135 0.000 1.164 277 V CB -1.669 30.210 31.823 0.095 0.000 0.926 277 V HN 0.696 nan 8.190 nan 0.000 0.442 278 L N 0.000 121.332 121.223 0.182 0.000 2.949 278 L HA 0.000 4.366 4.340 0.043 0.000 0.249 278 L CA 0.000 54.959 54.840 0.199 0.000 0.813 278 L CB 0.000 42.105 42.059 0.078 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502