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 1ia1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 4.209 125.432 121.223 -0.000 0.000 2.397 2 L HA 0.451 4.788 4.340 -0.004 0.000 0.271 2 L C -0.281 176.590 176.870 0.001 0.000 1.148 2 L CA -0.053 54.787 54.840 -0.000 0.000 0.825 2 L CB 0.829 42.887 42.059 -0.001 0.000 1.117 2 L HN 0.642 nan 8.230 nan 0.000 0.456 3 K N 2.675 123.076 120.400 0.002 0.000 2.469 3 K HA 0.530 4.848 4.320 -0.004 0.000 0.254 3 K C -2.403 174.199 176.600 0.003 0.000 0.939 3 K CA -1.627 54.662 56.287 0.003 0.000 0.812 3 K CB 1.932 34.435 32.500 0.004 0.000 1.301 3 K HN 0.380 nan 8.250 nan 0.000 0.433 4 P HA 0.166 nan 4.420 nan 0.000 0.274 4 P C -1.159 176.144 177.300 0.004 0.000 1.246 4 P CA -0.559 62.541 63.100 -0.000 0.000 0.795 4 P CB 0.476 32.175 31.700 -0.000 0.000 1.006 5 N N -0.291 118.405 118.700 -0.007 0.000 2.457 5 N HA 0.380 5.117 4.740 -0.004 0.000 0.250 5 N C -1.184 174.312 175.510 -0.022 0.000 0.982 5 N CA -0.428 52.627 53.050 0.008 0.000 0.941 5 N CB 0.574 39.054 38.487 -0.011 0.000 1.120 5 N HN 0.214 nan 8.380 nan 0.000 0.505 6 V N 2.097 122.026 119.914 0.025 0.000 2.680 6 V HA 0.954 5.071 4.120 -0.004 0.000 0.309 6 V C -1.103 175.036 176.094 0.074 0.000 1.052 6 V CA -0.478 61.823 62.300 0.002 0.000 0.908 6 V CB 1.375 33.213 31.823 0.025 0.000 1.001 6 V HN 0.668 nan 8.190 nan 0.000 0.431 7 A N 6.172 129.005 122.820 0.022 0.000 2.515 7 A HA 0.845 5.162 4.320 -0.004 0.000 0.298 7 A C -1.077 176.627 177.584 0.199 0.000 1.059 7 A CA -0.732 51.387 52.037 0.136 0.000 0.698 7 A CB 1.544 20.630 19.000 0.144 0.000 1.289 7 A HN 0.877 nan 8.150 nan 0.000 0.404 8 I N 1.688 122.367 120.570 0.181 0.000 2.385 8 I HA 0.454 4.621 4.170 -0.004 0.000 0.294 8 I C -0.500 175.785 176.117 0.280 0.000 0.988 8 I CA -0.405 61.042 61.300 0.244 0.000 1.265 8 I CB 1.504 39.551 38.000 0.079 0.000 1.388 8 I HN 0.636 nan 8.210 nan 0.000 0.480 9 I N 7.271 128.081 120.570 0.399 0.000 2.466 9 I HA 0.655 4.822 4.170 -0.004 0.000 0.289 9 I C -1.460 174.845 176.117 0.313 0.000 1.026 9 I CA -0.446 61.060 61.300 0.344 0.000 1.078 9 I CB 1.702 39.931 38.000 0.382 0.000 1.249 9 I HN 0.378 nan 8.210 nan 0.000 0.429 10 V N 6.413 126.423 119.914 0.160 0.000 3.204 10 V HA 0.877 4.995 4.120 -0.004 0.000 0.298 10 V C -1.434 174.694 176.094 0.057 0.000 1.328 10 V CA -0.211 62.126 62.300 0.061 0.000 1.035 10 V CB 2.239 33.861 31.823 -0.336 0.000 1.095 10 V HN 0.866 nan 8.190 nan 0.000 0.442 11 A N 3.754 126.615 122.820 0.069 0.000 2.318 11 A HA 1.031 5.348 4.320 -0.004 0.000 0.317 11 A C -0.287 177.339 177.584 0.069 0.000 1.159 11 A CA 0.080 52.139 52.037 0.036 0.000 0.799 11 A CB 1.349 20.390 19.000 0.069 0.000 1.194 11 A HN 2.170 nan 8.150 nan 0.000 0.479 12 A N 1.732 124.506 122.820 -0.077 0.000 2.475 12 A HA 0.712 5.029 4.320 -0.004 0.000 0.301 12 A C -1.316 176.180 177.584 -0.147 0.000 1.059 12 A CA -0.516 51.500 52.037 -0.034 0.000 0.710 12 A CB 1.239 20.179 19.000 -0.100 0.000 1.288 12 A HN 1.486 nan 8.150 nan 0.000 0.408 13 L N 1.592 122.792 121.223 -0.038 0.000 2.264 13 L HA 0.435 4.772 4.340 -0.004 0.000 0.289 13 L C 0.130 177.016 176.870 0.028 0.000 1.044 13 L CA 0.026 54.833 54.840 -0.055 0.000 0.807 13 L CB 0.620 42.729 42.059 0.084 0.000 1.192 13 L HN 0.668 nan 8.230 nan 0.000 0.425 14 K N 6.466 126.875 120.400 0.015 0.000 2.126 14 K HA 0.316 4.633 4.320 -0.004 0.000 0.257 14 K C -1.734 174.904 176.600 0.064 0.000 1.007 14 K CA -1.314 54.997 56.287 0.040 0.000 0.928 14 K CB 0.758 33.279 32.500 0.035 0.000 1.013 14 K HN 0.498 nan 8.250 nan 0.000 0.473 15 P HA -0.025 nan 4.420 nan 0.000 0.230 15 P C 0.734 178.065 177.300 0.052 0.000 1.168 15 P CA 0.688 63.818 63.100 0.050 0.000 0.793 15 P CB 0.299 32.022 31.700 0.039 0.000 0.851 16 A N 0.658 123.532 122.820 0.089 0.000 2.119 16 A HA 0.060 4.377 4.320 -0.004 0.000 0.217 16 A C 1.269 178.966 177.584 0.188 0.000 1.153 16 A CA 0.437 52.544 52.037 0.117 0.000 0.692 16 A CB -1.140 17.987 19.000 0.212 0.000 0.799 16 A HN 0.200 nan 8.150 nan 0.000 0.458 17 L N -2.163 119.141 121.223 0.135 0.000 3.512 17 L HA -0.173 4.164 4.340 -0.004 0.000 0.446 17 L C 0.759 177.709 176.870 0.133 0.000 1.290 17 L CA -0.264 54.612 54.840 0.060 0.000 0.871 17 L CB -2.467 39.548 42.059 -0.073 0.000 1.767 17 L HN 0.444 nan 8.230 nan 0.000 0.855 18 G N -0.248 108.636 108.800 0.140 0.000 2.432 18 G HA2 0.488 4.445 3.960 -0.004 0.000 0.257 18 G HA3 0.488 4.445 3.960 -0.004 0.000 0.257 18 G C 0.491 175.353 174.900 -0.065 0.000 1.238 18 G CA -0.241 44.727 45.100 -0.221 0.000 0.838 18 G HN 0.257 nan 8.290 nan 0.000 0.547 19 I N 0.541 120.980 120.570 -0.218 0.000 4.456 19 I HA 0.382 4.550 4.170 -0.004 0.000 0.329 19 I C 1.171 177.124 176.117 -0.274 0.000 1.313 19 I CA 0.712 61.939 61.300 -0.121 0.000 1.205 19 I CB 0.765 38.726 38.000 -0.064 0.000 1.179 19 I HN 0.739 nan 8.210 nan 0.000 0.419 20 G N -0.768 107.835 108.800 -0.330 0.000 2.559 20 G HA2 0.465 4.422 3.960 -0.004 0.000 0.291 20 G HA3 0.465 4.422 3.960 -0.004 0.000 0.291 20 G C -2.261 172.535 174.900 -0.174 0.000 1.424 20 G CA -0.430 44.490 45.100 -0.299 0.000 0.786 20 G HN -0.229 nan 8.290 nan 0.000 0.485 21 Y N 0.251 120.379 120.300 -0.287 0.000 2.348 21 Y HA 0.479 5.026 4.550 -0.005 0.000 0.321 21 Y C 0.057 175.859 175.900 -0.163 0.000 1.163 21 Y CA -1.053 56.922 58.100 -0.208 0.000 1.070 21 Y CB 1.737 40.078 38.460 -0.197 0.000 1.250 21 Y HN 0.675 nan 8.280 nan 0.000 0.425 22 K N 4.350 124.369 120.400 -0.635 0.000 3.077 22 K HA -0.155 4.163 4.320 -0.004 0.000 0.264 22 K C 0.814 177.248 176.600 -0.277 0.000 1.008 22 K CA 1.550 57.534 56.287 -0.505 0.000 0.740 22 K CB -1.515 30.598 32.500 -0.644 0.000 1.273 22 K HN 1.643 nan 8.250 nan 0.000 0.477 23 G N -1.088 107.583 108.800 -0.216 0.000 2.159 23 G HA2 -0.404 3.554 3.960 -0.004 0.000 0.256 23 G HA3 -0.404 3.554 3.960 -0.004 0.000 0.256 23 G C -0.049 174.755 174.900 -0.160 0.000 0.977 23 G CA 0.861 45.864 45.100 -0.161 0.000 0.652 23 G HN 0.657 nan 8.290 nan 0.000 0.531 24 K N -1.177 119.114 120.400 -0.182 0.000 2.433 24 K HA 0.838 5.156 4.320 -0.004 0.000 0.252 24 K C -0.025 176.403 176.600 -0.286 0.000 1.015 24 K CA -1.399 54.768 56.287 -0.200 0.000 0.860 24 K CB 1.239 33.639 32.500 -0.167 0.000 1.359 24 K HN 0.060 nan 8.250 nan 0.000 0.452 25 M N 1.583 120.956 119.600 -0.380 0.000 2.211 25 M HA 0.177 4.655 4.480 -0.004 0.000 0.356 25 M C -1.803 174.034 176.300 -0.771 0.000 1.216 25 M CA -1.999 52.889 55.300 -0.687 0.000 1.134 25 M CB 1.020 33.188 32.600 -0.720 0.000 1.564 25 M HN 0.467 nan 8.290 nan 0.000 0.463 26 P HA -0.021 nan 4.420 nan 0.000 0.242 26 P C -1.443 175.592 177.300 -0.441 0.000 1.197 26 P CA 0.806 63.526 63.100 -0.633 0.000 0.765 26 P CB -0.208 31.186 31.700 -0.510 0.000 0.936 27 W N -2.042 119.135 121.300 -0.204 0.000 3.062 27 W HA 0.630 5.287 4.660 -0.005 0.000 0.336 27 W C -0.850 175.532 176.519 -0.230 0.000 1.224 27 W CA -1.286 55.880 57.345 -0.299 0.000 1.159 27 W CB 0.868 29.866 29.460 -0.771 0.000 1.454 27 W HN -0.505 nan 8.180 nan 0.000 0.569 28 R N 2.302 122.848 120.500 0.076 0.000 2.472 28 R HA 0.471 4.808 4.340 -0.004 0.000 0.294 28 R C -1.762 174.576 176.300 0.064 0.000 1.243 28 R CA -0.579 55.546 56.100 0.041 0.000 1.023 28 R CB 0.634 30.942 30.300 0.013 0.000 1.157 28 R HN 0.773 nan 8.270 nan 0.000 0.530 29 L N 5.224 126.479 121.223 0.053 0.000 2.294 29 L HA 0.464 4.801 4.340 -0.004 0.000 0.283 29 L C 1.446 178.355 176.870 0.066 0.000 1.015 29 L CA -0.630 54.220 54.840 0.017 0.000 0.831 29 L CB 1.846 43.772 42.059 -0.222 0.000 1.217 29 L HN 0.481 nan 8.230 nan 0.000 0.420 30 R N 1.666 122.229 120.500 0.105 0.000 2.073 30 R HA -0.117 4.221 4.340 -0.004 0.000 0.234 30 R C 1.600 177.988 176.300 0.147 0.000 1.134 30 R CA 1.355 57.518 56.100 0.105 0.000 0.952 30 R CB -0.066 30.288 30.300 0.090 0.000 0.850 30 R HN 0.514 nan 8.270 nan 0.000 0.433 31 K N 0.362 120.890 120.400 0.214 0.000 2.097 31 K HA -0.114 4.203 4.320 -0.004 0.000 0.205 31 K C 2.131 178.940 176.600 0.349 0.000 1.050 31 K CA 0.750 57.200 56.287 0.272 0.000 0.938 31 K CB 0.029 32.699 32.500 0.284 0.000 0.718 31 K HN 0.090 nan 8.250 nan 0.000 0.442 32 E N 1.442 121.830 120.200 0.313 0.000 2.072 32 E HA -0.141 4.207 4.350 -0.004 0.000 0.191 32 E C 1.902 178.662 176.600 0.268 0.000 0.985 32 E CA 1.065 57.614 56.400 0.249 0.000 0.801 32 E CB -0.036 29.544 29.700 -0.199 0.000 0.750 32 E HN 0.280 nan 8.360 nan 0.000 0.452 33 I N 0.639 121.315 120.570 0.177 0.000 2.226 33 I HA -0.278 3.889 4.170 -0.004 0.000 0.245 33 I C 2.681 178.936 176.117 0.230 0.000 1.100 33 I CA 1.010 62.420 61.300 0.184 0.000 1.374 33 I CB -0.290 37.762 38.000 0.088 0.000 1.057 33 I HN 0.016 nan 8.210 nan 0.000 0.413 34 R N 0.963 121.576 120.500 0.188 0.000 2.073 34 R HA -0.258 4.079 4.340 -0.004 0.000 0.234 34 R C 2.337 178.724 176.300 0.144 0.000 1.134 34 R CA 1.878 58.064 56.100 0.144 0.000 0.952 34 R CB -1.277 29.097 30.300 0.122 0.000 0.850 34 R HN 0.445 nan 8.270 nan 0.000 0.433 35 Y N -0.081 120.251 120.300 0.055 0.000 2.128 35 Y HA -0.264 4.283 4.550 -0.005 0.000 0.284 35 Y C 1.963 177.829 175.900 -0.057 0.000 1.154 35 Y CA 2.247 60.302 58.100 -0.075 0.000 1.149 35 Y CB -0.640 37.684 38.460 -0.226 0.000 0.976 35 Y HN 0.175 nan 8.280 nan 0.000 0.505 36 F N 1.324 121.278 119.950 0.006 0.000 2.065 36 F HA -0.288 4.236 4.527 -0.005 0.000 0.298 36 F C 2.554 178.226 175.800 -0.214 0.000 1.112 36 F CA 2.525 60.445 58.000 -0.133 0.000 1.212 36 F CB -0.528 38.477 39.000 0.008 0.000 0.975 36 F HN 0.015 nan 8.300 nan 0.000 0.476 37 K N 0.170 120.440 120.400 -0.216 0.000 2.032 37 K HA -0.223 4.094 4.320 -0.004 0.000 0.209 37 K C 1.798 178.201 176.600 -0.328 0.000 1.048 37 K CA 2.090 58.207 56.287 -0.283 0.000 0.927 37 K CB -0.417 32.054 32.500 -0.049 0.000 0.712 37 K HN 0.266 nan 8.250 nan 0.000 0.441 38 D N 0.305 120.551 120.400 -0.257 0.000 2.092 38 D HA -0.159 4.478 4.640 -0.004 0.000 0.193 38 D C 1.997 178.092 176.300 -0.341 0.000 0.994 38 D CA 1.305 55.159 54.000 -0.245 0.000 0.828 38 D CB -0.365 40.335 40.800 -0.168 0.000 0.963 38 D HN 0.057 nan 8.370 nan 0.000 0.450 39 V N 1.041 120.637 119.914 -0.530 0.000 2.358 39 V HA -0.202 3.915 4.120 -0.004 0.000 0.246 39 V C 2.615 178.328 176.094 -0.636 0.000 1.047 39 V CA 2.164 64.136 62.300 -0.548 0.000 1.035 39 V CB -0.979 30.394 31.823 -0.750 0.000 0.658 39 V HN 0.389 nan 8.190 nan 0.000 0.452 40 T N -3.607 110.415 114.554 -0.886 0.000 3.055 40 T HA -0.098 4.249 4.350 -0.004 0.000 0.265 40 T C 1.606 176.057 174.700 -0.414 0.000 1.111 40 T CA 1.556 63.057 62.100 -1.000 0.000 1.118 40 T CB -0.185 67.997 68.868 -1.144 0.000 0.909 40 T HN 0.446 nan 8.240 nan 0.000 0.501 41 T N 0.693 115.056 114.554 -0.318 0.000 3.010 41 T HA 0.206 4.553 4.350 -0.004 0.000 0.252 41 T C 0.996 175.639 174.700 -0.095 0.000 1.047 41 T CA -0.217 61.787 62.100 -0.161 0.000 1.140 41 T CB -0.043 68.739 68.868 -0.142 0.000 0.885 41 T HN 0.377 nan 8.240 nan 0.000 0.464 42 R N 2.940 123.371 120.500 -0.115 0.000 2.585 42 R HA 0.170 4.507 4.340 -0.004 0.000 0.275 42 R C -0.224 176.049 176.300 -0.045 0.000 1.018 42 R CA 0.575 56.629 56.100 -0.076 0.000 1.072 42 R CB 0.280 30.523 30.300 -0.094 0.000 0.953 42 R HN 0.345 nan 8.270 nan 0.000 0.419 43 T N -0.707 113.821 114.554 -0.042 0.000 2.887 43 T HA 0.206 4.554 4.350 -0.004 0.000 0.292 43 T C 0.993 175.665 174.700 -0.047 0.000 1.087 43 T CA -0.289 61.787 62.100 -0.039 0.000 1.009 43 T CB 1.659 70.513 68.868 -0.024 0.000 1.203 43 T HN 0.626 nan 8.240 nan 0.000 0.518 44 T N -2.074 112.450 114.554 -0.050 0.000 3.067 44 T HA 0.217 4.565 4.350 -0.004 0.000 0.257 44 T C 0.471 175.152 174.700 -0.032 0.000 1.105 44 T CA 0.072 62.145 62.100 -0.046 0.000 1.104 44 T CB -0.527 68.309 68.868 -0.053 0.000 0.925 44 T HN 0.919 nan 8.240 nan 0.000 0.498 45 K N 0.402 120.786 120.400 -0.027 0.000 2.508 45 K HA 0.684 5.002 4.320 -0.004 0.000 0.260 45 K C -3.577 173.013 176.600 -0.017 0.000 0.949 45 K CA -2.559 53.716 56.287 -0.020 0.000 0.834 45 K CB 1.426 33.916 32.500 -0.017 0.000 1.365 45 K HN -0.182 nan 8.250 nan 0.000 0.437 46 P HA 0.119 nan 4.420 nan 0.000 0.272 46 P C -0.787 176.507 177.300 -0.009 0.000 1.230 46 P CA -0.232 62.861 63.100 -0.011 0.000 0.788 46 P CB 0.231 31.925 31.700 -0.009 0.000 0.949 47 N N -2.161 116.535 118.700 -0.007 0.000 2.747 47 N HA -0.117 4.620 4.740 -0.004 0.000 0.249 47 N C -0.258 175.249 175.510 -0.005 0.000 1.107 47 N CA 1.510 54.557 53.050 -0.005 0.000 0.707 47 N CB -2.040 36.444 38.487 -0.004 0.000 1.054 47 N HN 0.693 nan 8.380 nan 0.000 0.555 48 T N -2.559 111.991 114.554 -0.006 0.000 2.901 48 T HA 0.816 5.163 4.350 -0.004 0.000 0.293 48 T C -0.015 174.684 174.700 -0.002 0.000 1.084 48 T CA -0.978 61.119 62.100 -0.005 0.000 1.008 48 T CB 3.266 72.128 68.868 -0.010 0.000 1.170 48 T HN 0.469 nan 8.240 nan 0.000 0.509 49 R N 0.606 121.109 120.500 0.004 0.000 2.795 49 R HA 0.680 5.017 4.340 -0.004 0.000 0.268 49 R C -1.317 174.999 176.300 0.027 0.000 1.041 49 R CA -1.061 55.047 56.100 0.013 0.000 0.927 49 R CB 0.936 31.245 30.300 0.016 0.000 1.235 49 R HN 0.540 nan 8.270 nan 0.000 0.463 50 N N -0.842 117.890 118.700 0.053 0.000 2.525 50 N HA 0.638 5.376 4.740 -0.004 0.000 0.288 50 N C -1.174 174.396 175.510 0.101 0.000 1.242 50 N CA -0.548 52.559 53.050 0.096 0.000 0.905 50 N CB 2.008 40.622 38.487 0.211 0.000 1.258 50 N HN 0.724 nan 8.380 nan 0.000 0.551 51 A N -0.112 122.781 122.820 0.122 0.000 2.356 51 A HA 0.706 5.023 4.320 -0.004 0.000 0.323 51 A C -0.546 177.152 177.584 0.190 0.000 1.119 51 A CA -0.641 51.466 52.037 0.118 0.000 0.790 51 A CB 0.842 19.888 19.000 0.076 0.000 1.273 51 A HN 0.412 nan 8.150 nan 0.000 0.452 52 V N -0.352 119.663 119.914 0.169 0.000 2.540 52 V HA 0.764 4.882 4.120 -0.004 0.000 0.302 52 V C -0.605 175.586 176.094 0.162 0.000 1.035 52 V CA -0.543 61.883 62.300 0.209 0.000 0.873 52 V CB 0.981 32.929 31.823 0.210 0.000 0.992 52 V HN 0.671 nan 8.190 nan 0.000 0.428 53 I N 6.379 127.045 120.570 0.161 0.000 2.404 53 I HA 0.696 4.863 4.170 -0.004 0.000 0.293 53 I C 0.026 176.200 176.117 0.095 0.000 0.992 53 I CA -0.530 60.832 61.300 0.104 0.000 1.149 53 I CB 1.867 39.917 38.000 0.084 0.000 1.315 53 I HN 0.890 nan 8.210 nan 0.000 0.446 54 M N 4.051 123.693 119.600 0.070 0.000 2.618 54 M HA 0.736 5.213 4.480 -0.004 0.000 0.281 54 M C -0.489 175.822 176.300 0.019 0.000 1.267 54 M CA -0.726 54.603 55.300 0.049 0.000 0.845 54 M CB 1.927 34.601 32.600 0.123 0.000 1.732 54 M HN 0.474 nan 8.290 nan 0.000 0.461 55 G N 0.682 109.474 108.800 -0.014 0.000 2.539 55 G HA2 0.283 4.240 3.960 -0.004 0.000 0.258 55 G HA3 0.283 4.240 3.960 -0.004 0.000 0.258 55 G C 0.282 175.195 174.900 0.023 0.000 1.202 55 G CA -0.571 44.511 45.100 -0.029 0.000 0.851 55 G HN 0.998 nan 8.290 nan 0.000 0.556 56 R N 0.519 121.003 120.500 -0.027 0.000 2.105 56 R HA -0.102 4.235 4.340 -0.004 0.000 0.239 56 R C 2.246 178.606 176.300 0.099 0.000 1.135 56 R CA 1.655 57.767 56.100 0.021 0.000 0.967 56 R CB -0.198 30.026 30.300 -0.127 0.000 0.861 56 R HN 0.617 nan 8.270 nan 0.000 0.442 57 K N -0.742 119.672 120.400 0.023 0.000 2.026 57 K HA -0.083 4.234 4.320 -0.004 0.000 0.208 57 K C 2.081 178.696 176.600 0.025 0.000 1.048 57 K CA 1.982 58.275 56.287 0.011 0.000 0.929 57 K CB -0.198 32.283 32.500 -0.031 0.000 0.713 57 K HN 0.182 nan 8.250 nan 0.000 0.439 58 T N 1.058 115.628 114.554 0.028 0.000 2.720 58 T HA -0.201 4.146 4.350 -0.004 0.000 0.268 58 T C 1.242 176.003 174.700 0.101 0.000 1.037 58 T CA 1.177 63.292 62.100 0.026 0.000 1.144 58 T CB -0.310 68.558 68.868 0.001 0.000 0.864 58 T HN 0.464 nan 8.240 nan 0.000 0.444 59 W N 2.199 123.494 121.300 -0.009 0.000 2.333 59 W HA -0.168 4.489 4.660 -0.004 0.000 0.316 59 W C 1.756 178.290 176.519 0.026 0.000 1.215 59 W CA 1.434 58.796 57.345 0.027 0.000 1.278 59 W CB -0.271 29.223 29.460 0.055 0.000 1.154 59 W HN 0.376 nan 8.180 nan 0.000 0.486 60 E N 0.164 120.398 120.200 0.056 0.000 2.265 60 E HA -0.192 4.155 4.350 -0.004 0.000 0.196 60 E C 2.222 178.748 176.600 -0.123 0.000 0.996 60 E CA 1.540 57.894 56.400 -0.076 0.000 0.832 60 E CB -0.227 29.504 29.700 0.052 0.000 0.756 60 E HN 0.237 nan 8.360 nan 0.000 0.491 61 S N 0.295 115.936 115.700 -0.098 0.000 2.561 61 S HA -0.002 4.465 4.470 -0.004 0.000 0.225 61 S C 0.802 175.331 174.600 -0.119 0.000 0.977 61 S CA -0.041 58.100 58.200 -0.099 0.000 0.926 61 S CB -0.261 62.887 63.200 -0.088 0.000 0.769 61 S HN 0.055 nan 8.310 nan 0.000 0.533 62 I N 2.804 123.266 120.570 -0.180 0.000 2.325 62 I HA 0.366 4.533 4.170 -0.004 0.000 0.291 62 I C -2.515 173.512 176.117 -0.150 0.000 1.019 62 I CA -2.779 58.424 61.300 -0.161 0.000 1.302 62 I CB 0.975 38.830 38.000 -0.242 0.000 1.401 62 I HN -0.058 nan 8.210 nan 0.000 0.485 63 P HA -0.075 nan 4.420 nan 0.000 0.264 63 P C 0.500 177.754 177.300 -0.077 0.000 1.183 63 P CA -0.106 63.003 63.100 0.016 0.000 0.763 63 P CB 0.475 32.318 31.700 0.239 0.000 0.807 64 Q N 4.841 124.557 119.800 -0.139 0.000 2.308 64 Q HA -0.241 4.096 4.340 -0.004 0.000 0.209 64 Q C 1.109 176.992 176.000 -0.196 0.000 0.985 64 Q CA 1.394 57.095 55.803 -0.170 0.000 0.881 64 Q CB -0.244 28.425 28.738 -0.115 0.000 0.917 64 Q HN 0.372 nan 8.270 nan 0.000 0.443 65 K N -0.422 119.791 120.400 -0.311 0.000 2.366 65 K HA -0.041 4.276 4.320 -0.004 0.000 0.198 65 K C 0.635 176.901 176.600 -0.557 0.000 1.044 65 K CA 0.540 56.541 56.287 -0.477 0.000 0.973 65 K CB -0.000 32.103 32.500 -0.661 0.000 0.767 65 K HN 0.244 nan 8.250 nan 0.000 0.475 66 F N 2.533 122.434 119.950 -0.081 0.000 2.641 66 F HA 0.236 4.761 4.527 -0.005 0.000 0.302 66 F C 0.650 176.395 175.800 -0.093 0.000 1.098 66 F CA -0.691 57.266 58.000 -0.072 0.000 1.318 66 F CB 0.239 39.198 39.000 -0.068 0.000 1.035 66 F HN -0.005 nan 8.300 nan 0.000 0.551 67 R N 0.691 121.172 120.500 -0.032 0.000 2.740 67 R HA 0.605 4.942 4.340 -0.004 0.000 0.282 67 R C -3.006 173.327 176.300 0.055 0.000 0.969 67 R CA -1.800 54.247 56.100 -0.087 0.000 0.918 67 R CB 0.840 30.808 30.300 -0.552 0.000 1.175 67 R HN -0.179 nan 8.270 nan 0.000 0.464 68 P HA 0.127 nan 4.420 nan 0.000 0.274 68 P C -0.214 177.205 177.300 0.199 0.000 1.256 68 P CA -0.593 62.699 63.100 0.321 0.000 0.795 68 P CB 0.750 32.647 31.700 0.329 0.000 1.038 69 L N 2.000 123.361 121.223 0.229 0.000 2.513 69 L HA 0.126 4.463 4.340 -0.004 0.000 0.272 69 L C -1.699 175.247 176.870 0.127 0.000 1.187 69 L CA -1.536 53.405 54.840 0.169 0.000 0.895 69 L CB -0.296 41.883 42.059 0.200 0.000 1.147 69 L HN 0.272 nan 8.230 nan 0.000 0.483 70 P HA 0.073 nan 4.420 nan 0.000 0.274 70 P C -0.326 176.999 177.300 0.041 0.000 1.231 70 P CA -0.074 63.068 63.100 0.069 0.000 0.790 70 P CB 0.627 32.365 31.700 0.062 0.000 0.951 71 D N -1.498 118.922 120.400 0.033 0.000 3.079 71 D HA -0.172 4.465 4.640 -0.004 0.000 0.214 71 D C 0.007 176.316 176.300 0.015 0.000 1.145 71 D CA 1.209 55.218 54.000 0.016 0.000 0.958 71 D CB -0.983 39.816 40.800 -0.002 0.000 1.117 71 D HN 0.554 nan 8.370 nan 0.000 0.416 72 R N -0.579 119.942 120.500 0.035 0.000 2.774 72 R HA 0.580 4.918 4.340 -0.004 0.000 0.272 72 R C -0.743 175.595 176.300 0.063 0.000 1.000 72 R CA -0.971 55.156 56.100 0.045 0.000 0.906 72 R CB 1.651 31.977 30.300 0.043 0.000 1.227 72 R HN -0.030 nan 8.270 nan 0.000 0.468 73 L N 1.816 123.076 121.223 0.061 0.000 2.319 73 L HA 0.282 4.620 4.340 -0.004 0.000 0.280 73 L C -0.744 176.170 176.870 0.073 0.000 1.099 73 L CA 0.388 55.261 54.840 0.055 0.000 0.828 73 L CB 0.480 42.563 42.059 0.040 0.000 1.150 73 L HN 0.501 nan 8.230 nan 0.000 0.442 74 N N 6.675 125.418 118.700 0.071 0.000 2.425 74 N HA 0.423 5.161 4.740 -0.004 0.000 0.268 74 N C -1.055 174.454 175.510 -0.001 0.000 0.991 74 N CA -0.464 52.636 53.050 0.083 0.000 0.931 74 N CB 1.521 40.103 38.487 0.160 0.000 1.130 74 N HN 0.522 nan 8.380 nan 0.000 0.493 75 I N 3.501 124.076 120.570 0.010 0.000 2.406 75 I HA 0.398 4.566 4.170 -0.004 0.000 0.290 75 I C -0.699 175.398 176.117 -0.033 0.000 0.999 75 I CA -0.758 60.531 61.300 -0.017 0.000 1.124 75 I CB 1.382 39.393 38.000 0.018 0.000 1.289 75 I HN 0.278 nan 8.210 nan 0.000 0.441 76 I N 6.951 127.472 120.570 -0.081 0.000 2.433 76 I HA 0.411 4.578 4.170 -0.004 0.000 0.292 76 I C -0.399 175.743 176.117 0.042 0.000 1.001 76 I CA -0.252 60.998 61.300 -0.082 0.000 1.119 76 I CB 1.638 39.435 38.000 -0.337 0.000 1.289 76 I HN 0.320 nan 8.210 nan 0.000 0.438 77 L N 4.666 125.888 121.223 -0.001 0.000 2.322 77 L HA 0.752 5.089 4.340 -0.004 0.000 0.279 77 L C 0.048 176.776 176.870 -0.238 0.000 1.036 77 L CA -0.289 54.529 54.840 -0.037 0.000 0.807 77 L CB 1.716 43.752 42.059 -0.038 0.000 1.226 77 L HN 0.691 nan 8.230 nan 0.000 0.433 78 S N 1.488 116.954 115.700 -0.390 0.000 2.543 78 S HA 0.353 4.820 4.470 -0.004 0.000 0.273 78 S C 0.298 174.676 174.600 -0.370 0.000 1.152 78 S CA -0.787 57.032 58.200 -0.634 0.000 0.910 78 S CB 1.463 63.761 63.200 -1.503 0.000 1.105 78 S HN 0.687 nan 8.310 nan 0.000 0.465 79 R N 1.999 122.354 120.500 -0.241 0.000 2.285 79 R HA 0.059 4.396 4.340 -0.004 0.000 0.213 79 R C 1.147 177.378 176.300 -0.115 0.000 1.068 79 R CA 1.002 57.024 56.100 -0.130 0.000 1.004 79 R CB -0.153 30.095 30.300 -0.087 0.000 0.873 79 R HN 0.459 nan 8.270 nan 0.000 0.467 80 S N -0.442 115.149 115.700 -0.181 0.000 2.556 80 S HA 0.113 4.581 4.470 -0.004 0.000 0.216 80 S C -0.323 174.306 174.600 0.047 0.000 0.970 80 S CA -0.004 58.146 58.200 -0.084 0.000 0.912 80 S CB 0.133 63.276 63.200 -0.094 0.000 0.790 80 S HN 0.126 nan 8.310 nan 0.000 0.504 81 Y N 2.337 122.604 120.300 -0.056 0.000 2.316 81 Y HA 0.476 5.023 4.550 -0.005 0.000 0.324 81 Y C 0.879 176.776 175.900 -0.006 0.000 1.267 81 Y CA -1.687 56.389 58.100 -0.040 0.000 1.311 81 Y CB 0.297 38.693 38.460 -0.107 0.000 1.267 81 Y HN -0.031 nan 8.280 nan 0.000 0.516 82 E N 1.002 121.318 120.200 0.194 0.000 2.204 82 E HA 0.179 4.527 4.350 -0.004 0.000 0.276 82 E C -0.908 175.739 176.600 0.078 0.000 0.974 82 E CA -0.778 55.680 56.400 0.097 0.000 0.815 82 E CB 0.802 30.536 29.700 0.057 0.000 1.119 82 E HN 0.676 nan 8.360 nan 0.000 0.393 83 N N 2.371 121.103 118.700 0.053 0.000 2.411 83 N HA -0.026 4.711 4.740 -0.004 0.000 0.265 83 N C -0.168 175.340 175.510 -0.004 0.000 1.266 83 N CA 0.718 53.787 53.050 0.031 0.000 0.889 83 N CB 0.534 39.034 38.487 0.021 0.000 1.069 83 N HN 0.352 nan 8.380 nan 0.000 0.476 84 E N 2.938 123.119 120.200 -0.032 0.000 2.354 84 E HA 0.235 4.582 4.350 -0.004 0.000 0.283 84 E C -1.412 175.112 176.600 -0.128 0.000 0.938 84 E CA -0.610 55.739 56.400 -0.085 0.000 0.777 84 E CB 1.394 31.015 29.700 -0.131 0.000 1.222 84 E HN 0.388 nan 8.360 nan 0.000 0.423 85 I N 6.240 126.745 120.570 -0.108 0.000 2.312 85 I HA 0.169 4.336 4.170 -0.004 0.000 0.291 85 I C 1.162 177.190 176.117 -0.149 0.000 1.031 85 I CA -0.124 61.107 61.300 -0.114 0.000 1.293 85 I CB 0.779 38.737 38.000 -0.070 0.000 1.403 85 I HN 0.674 nan 8.210 nan 0.000 0.484 86 I N 4.676 125.121 120.570 -0.207 0.000 2.162 86 I HA -0.154 4.013 4.170 -0.004 0.000 0.238 86 I C 0.625 176.670 176.117 -0.120 0.000 1.076 86 I CA 1.339 62.513 61.300 -0.209 0.000 1.353 86 I CB 0.007 37.820 38.000 -0.312 0.000 1.063 86 I HN 0.734 nan 8.210 nan 0.000 0.408 87 D N -2.392 117.952 120.400 -0.095 0.000 2.921 87 D HA 0.034 4.672 4.640 -0.004 0.000 0.329 87 D C 0.169 176.445 176.300 -0.039 0.000 1.293 87 D CA -0.529 53.440 54.000 -0.053 0.000 0.964 87 D CB 0.076 40.855 40.800 -0.035 0.000 1.435 87 D HN -0.173 nan 8.370 nan 0.000 0.548 88 D N -1.516 118.872 120.400 -0.021 0.000 2.309 88 D HA -0.036 4.602 4.640 -0.004 0.000 0.212 88 D C 0.555 176.853 176.300 -0.002 0.000 0.968 88 D CA 1.261 55.255 54.000 -0.011 0.000 0.882 88 D CB -0.083 40.715 40.800 -0.004 0.000 0.918 88 D HN 0.421 nan 8.370 nan 0.000 0.503 89 N N -1.479 117.223 118.700 0.004 0.000 2.227 89 N HA 0.253 4.990 4.740 -0.004 0.000 0.196 89 N C -0.399 175.122 175.510 0.018 0.000 1.142 89 N CA -0.083 52.982 53.050 0.026 0.000 0.887 89 N CB 1.450 39.970 38.487 0.055 0.000 1.022 89 N HN 0.079 nan 8.380 nan 0.000 0.500 90 I N 1.423 121.976 120.570 -0.028 0.000 2.498 90 I HA 0.429 4.596 4.170 -0.004 0.000 0.290 90 I C -1.098 174.938 176.117 -0.136 0.000 1.032 90 I CA -0.617 60.628 61.300 -0.091 0.000 1.073 90 I CB 2.304 40.236 38.000 -0.113 0.000 1.251 90 I HN -0.174 nan 8.210 nan 0.000 0.426 91 I N 4.606 125.099 120.570 -0.128 0.000 2.647 91 I HA 0.377 4.544 4.170 -0.004 0.000 0.295 91 I C -0.641 175.443 176.117 -0.054 0.000 1.078 91 I CA -0.569 60.666 61.300 -0.108 0.000 1.048 91 I CB 2.234 40.204 38.000 -0.051 0.000 1.239 91 I HN 0.525 nan 8.210 nan 0.000 0.421 92 H N 3.755 122.668 119.070 -0.262 0.000 2.458 92 H HA 0.736 5.289 4.556 -0.004 0.000 0.330 92 H C -0.578 174.695 175.328 -0.092 0.000 1.111 92 H CA -0.880 54.976 56.048 -0.319 0.000 1.245 92 H CB 2.094 31.433 29.762 -0.706 0.000 1.456 92 H HN 0.684 nan 8.280 nan 0.000 0.488 93 A N 1.417 124.326 122.820 0.149 0.000 2.414 93 A HA 0.274 4.592 4.320 -0.004 0.000 0.306 93 A C 0.604 178.272 177.584 0.140 0.000 1.054 93 A CA -0.630 51.473 52.037 0.110 0.000 0.724 93 A CB 1.273 20.309 19.000 0.060 0.000 1.267 93 A HN 0.768 nan 8.150 nan 0.000 0.418 94 S N 0.322 116.079 115.700 0.095 0.000 2.548 94 S HA 0.318 4.786 4.470 -0.004 0.000 0.215 94 S C 0.625 175.237 174.600 0.020 0.000 0.976 94 S CA 0.679 58.917 58.200 0.062 0.000 0.908 94 S CB -0.516 62.722 63.200 0.063 0.000 0.781 94 S HN 1.920 nan 8.310 nan 0.000 0.519 95 S N -0.621 115.092 115.700 0.021 0.000 2.596 95 S HA 0.589 5.057 4.470 -0.004 0.000 0.270 95 S C 0.421 175.030 174.600 0.014 0.000 1.155 95 S CA -0.923 57.283 58.200 0.010 0.000 0.827 95 S CB 0.235 63.442 63.200 0.011 0.000 1.130 95 S HN 0.057 nan 8.310 nan 0.000 0.467 96 I N 1.153 121.730 120.570 0.012 0.000 2.226 96 I HA -0.161 4.006 4.170 -0.004 0.000 0.245 96 I C 2.337 178.466 176.117 0.020 0.000 1.100 96 I CA 1.552 62.863 61.300 0.018 0.000 1.374 96 I CB -0.421 37.591 38.000 0.021 0.000 1.057 96 I HN 0.716 nan 8.210 nan 0.000 0.413 97 E N 0.522 120.733 120.200 0.017 0.000 2.085 97 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 97 E C 2.320 178.930 176.600 0.016 0.000 0.994 97 E CA 1.459 57.869 56.400 0.016 0.000 0.801 97 E CB -0.306 29.402 29.700 0.013 0.000 0.743 97 E HN 0.269 nan 8.360 nan 0.000 0.453 98 S N 0.190 115.900 115.700 0.017 0.000 2.368 98 S HA -0.177 4.290 4.470 -0.004 0.000 0.224 98 S C 2.085 176.697 174.600 0.019 0.000 1.029 98 S CA 1.227 59.438 58.200 0.018 0.000 0.988 98 S CB -0.437 62.777 63.200 0.023 0.000 0.838 98 S HN 0.477 nan 8.310 nan 0.000 0.462 99 S N 1.864 117.578 115.700 0.023 0.000 2.383 99 S HA -0.019 4.448 4.470 -0.004 0.000 0.229 99 S C 1.643 176.256 174.600 0.023 0.000 1.030 99 S CA 0.966 59.181 58.200 0.025 0.000 1.002 99 S CB -0.634 62.583 63.200 0.028 0.000 0.829 99 S HN 0.464 nan 8.310 nan 0.000 0.467 100 L N 1.014 122.250 121.223 0.022 0.000 2.599 100 L HA 0.212 4.549 4.340 -0.004 0.000 0.230 100 L C 1.599 178.478 176.870 0.014 0.000 1.141 100 L CA 0.522 55.374 54.840 0.020 0.000 0.877 100 L CB -0.511 41.561 42.059 0.022 0.000 1.009 100 L HN 0.402 nan 8.230 nan 0.000 0.447 101 N N -0.735 117.973 118.700 0.013 0.000 2.236 101 N HA 0.154 4.892 4.740 -0.004 0.000 0.196 101 N C 0.736 176.250 175.510 0.007 0.000 1.114 101 N CA -0.038 53.017 53.050 0.009 0.000 0.859 101 N CB 0.555 39.047 38.487 0.008 0.000 0.982 101 N HN 0.220 nan 8.380 nan 0.000 0.493 102 L N 1.085 122.314 121.223 0.009 0.000 3.110 102 L HA 0.241 4.578 4.340 -0.004 0.000 0.266 102 L C 0.281 177.156 176.870 0.007 0.000 1.257 102 L CA -0.137 54.707 54.840 0.006 0.000 1.038 102 L CB 0.863 42.925 42.059 0.006 0.000 1.395 102 L HN 0.049 nan 8.230 nan 0.000 0.566 103 V N -6.008 113.911 119.914 0.008 0.000 2.909 103 V HA 0.275 4.392 4.120 -0.004 0.000 0.362 103 V C 1.227 177.323 176.094 0.004 0.000 1.356 103 V CA -0.099 62.207 62.300 0.009 0.000 1.195 103 V CB 0.461 32.292 31.823 0.013 0.000 1.256 103 V HN 0.174 nan 8.190 nan 0.000 0.567 104 S N 1.334 117.035 115.700 0.002 0.000 2.447 104 S HA -0.071 4.397 4.470 -0.004 0.000 0.233 104 S C 1.154 175.753 174.600 -0.002 0.000 1.006 104 S CA 1.687 59.887 58.200 -0.001 0.000 0.957 104 S CB -0.132 63.068 63.200 -0.001 0.000 0.773 104 S HN 0.751 nan 8.310 nan 0.000 0.507 105 D N 0.984 121.384 120.400 -0.000 0.000 2.340 105 D HA 0.155 4.792 4.640 -0.004 0.000 0.217 105 D C 0.420 176.720 176.300 0.001 0.000 1.081 105 D CA 0.095 54.094 54.000 -0.001 0.000 0.842 105 D CB 0.326 41.126 40.800 -0.000 0.000 0.934 105 D HN 0.374 nan 8.370 nan 0.000 0.511 106 V N -2.762 117.153 119.914 0.001 0.000 3.103 106 V HA 0.454 4.571 4.120 -0.004 0.000 0.318 106 V C 1.130 177.219 176.094 -0.008 0.000 1.114 106 V CA -0.796 61.505 62.300 0.003 0.000 1.020 106 V CB 2.661 34.493 31.823 0.015 0.000 1.085 106 V HN -0.227 nan 8.190 nan 0.000 0.446 107 E N 0.558 120.752 120.200 -0.011 0.000 2.038 107 E HA 0.221 4.569 4.350 -0.004 0.000 0.190 107 E C 0.810 177.377 176.600 -0.055 0.000 0.967 107 E CA 0.238 56.620 56.400 -0.030 0.000 0.816 107 E CB 0.389 30.070 29.700 -0.031 0.000 0.784 107 E HN 0.697 nan 8.360 nan 0.000 0.456 108 R N -0.071 120.387 120.500 -0.070 0.000 2.832 108 R HA 0.508 4.845 4.340 -0.004 0.000 0.271 108 R C -1.332 174.868 176.300 -0.167 0.000 0.996 108 R CA -0.824 55.168 56.100 -0.179 0.000 0.977 108 R CB 2.455 32.551 30.300 -0.341 0.000 1.168 108 R HN -0.028 nan 8.270 nan 0.000 0.482 109 V N 2.802 122.566 119.914 -0.251 0.000 2.495 109 V HA 0.453 4.571 4.120 -0.004 0.000 0.298 109 V C -0.984 174.957 176.094 -0.255 0.000 1.031 109 V CA -0.609 61.616 62.300 -0.125 0.000 0.871 109 V CB 1.347 33.147 31.823 -0.039 0.000 0.988 109 V HN 0.518 nan 8.190 nan 0.000 0.432 110 F N 4.415 124.425 119.950 0.100 0.000 2.449 110 F HA 0.587 5.112 4.527 -0.003 0.000 0.342 110 F C 0.232 176.121 175.800 0.149 0.000 1.127 110 F CA -0.581 57.499 58.000 0.133 0.000 0.975 110 F CB 1.509 40.577 39.000 0.114 0.000 1.146 110 F HN 0.267 nan 8.300 nan 0.000 0.444 111 I N 5.543 126.323 120.570 0.349 0.000 2.337 111 I HA 0.184 4.352 4.170 -0.004 0.000 0.291 111 I C 1.077 177.411 176.117 0.361 0.000 1.046 111 I CA -0.005 61.464 61.300 0.281 0.000 1.324 111 I CB 0.785 38.931 38.000 0.243 0.000 1.409 111 I HN 0.681 nan 8.210 nan 0.000 0.494 112 I N 2.944 123.668 120.570 0.257 0.000 4.018 112 I HA 0.630 4.798 4.170 -0.004 0.000 0.337 112 I C 0.665 176.787 176.117 0.008 0.000 1.327 112 I CA -0.175 61.292 61.300 0.279 0.000 1.100 112 I CB 0.098 38.329 38.000 0.386 0.000 1.025 112 I HN 0.692 nan 8.210 nan 0.000 0.396 113 G N 0.323 108.875 108.800 -0.413 0.000 2.371 113 G HA2 0.233 4.190 3.960 -0.004 0.000 0.663 113 G HA3 0.233 4.190 3.960 -0.004 0.000 0.663 113 G C -0.334 174.316 174.900 -0.417 0.000 1.311 113 G CA -0.572 44.021 45.100 -0.845 0.000 0.985 113 G HN 0.490 nan 8.290 nan 0.000 0.566 114 G N -1.154 107.455 108.800 -0.318 0.000 2.630 114 G HA2 0.706 4.663 3.960 -0.004 0.000 0.223 114 G HA3 0.706 4.663 3.960 -0.004 0.000 0.223 114 G C 1.676 176.408 174.900 -0.281 0.000 1.434 114 G CA 1.291 46.210 45.100 -0.302 0.000 1.057 114 G HN 1.991 nan 8.290 nan 0.000 0.570 115 A N -0.793 122.015 122.820 -0.019 0.000 1.884 115 A HA -0.174 4.143 4.320 -0.004 0.000 0.219 115 A C 2.121 179.768 177.584 0.105 0.000 1.197 115 A CA 2.518 54.628 52.037 0.122 0.000 0.637 115 A CB -0.859 18.184 19.000 0.073 0.000 0.827 115 A HN 0.739 nan 8.150 nan 0.000 0.450 116 E N -0.620 119.595 120.200 0.026 0.000 2.058 116 E HA -0.185 4.162 4.350 -0.004 0.000 0.194 116 E C 1.949 178.573 176.600 0.040 0.000 0.997 116 E CA 1.375 57.795 56.400 0.033 0.000 0.801 116 E CB -0.163 29.536 29.700 -0.001 0.000 0.746 116 E HN 0.524 nan 8.360 nan 0.000 0.450 117 I N 0.680 121.234 120.570 -0.027 0.000 2.127 117 I HA -0.290 3.878 4.170 -0.004 0.000 0.241 117 I C 2.292 178.452 176.117 0.072 0.000 1.075 117 I CA 1.485 62.767 61.300 -0.030 0.000 1.334 117 I CB -1.605 36.321 38.000 -0.123 0.000 1.040 117 I HN 0.234 nan 8.210 nan 0.000 0.405 118 Y N 1.749 122.128 120.300 0.132 0.000 2.114 118 Y HA -0.247 4.300 4.550 -0.005 0.000 0.282 118 Y C 2.520 178.567 175.900 0.244 0.000 1.165 118 Y CA 1.408 59.644 58.100 0.225 0.000 1.148 118 Y CB -1.338 37.334 38.460 0.353 0.000 0.972 118 Y HN 0.319 nan 8.280 nan 0.000 0.504 119 N N 0.170 119.101 118.700 0.385 0.000 2.289 119 N HA -0.137 4.601 4.740 -0.004 0.000 0.184 119 N C 1.529 177.144 175.510 0.175 0.000 1.016 119 N CA 1.265 54.484 53.050 0.282 0.000 0.872 119 N CB -0.292 38.329 38.487 0.222 0.000 0.973 119 N HN 0.570 nan 8.380 nan 0.000 0.433 120 E N 0.022 120.303 120.200 0.134 0.000 2.230 120 E HA 0.070 4.418 4.350 -0.004 0.000 0.192 120 E C 1.527 178.175 176.600 0.079 0.000 0.987 120 E CA 0.343 56.795 56.400 0.087 0.000 0.841 120 E CB 0.162 29.897 29.700 0.059 0.000 0.783 120 E HN 0.225 nan 8.360 nan 0.000 0.481 121 L N 0.192 121.472 121.223 0.096 0.000 2.513 121 L HA 0.048 4.385 4.340 -0.004 0.000 0.222 121 L C 2.019 178.913 176.870 0.040 0.000 1.096 121 L CA -0.135 54.749 54.840 0.072 0.000 0.857 121 L CB 0.211 42.326 42.059 0.092 0.000 1.026 121 L HN 0.131 nan 8.230 nan 0.000 0.469 122 I N 0.384 120.949 120.570 -0.009 0.000 2.335 122 I HA -0.295 3.872 4.170 -0.004 0.000 0.251 122 I C 1.486 177.633 176.117 0.051 0.000 1.129 122 I CA 1.875 63.096 61.300 -0.131 0.000 1.402 122 I CB -0.252 37.517 38.000 -0.384 0.000 1.069 122 I HN 0.279 nan 8.210 nan 0.000 0.424 123 N N -0.155 118.580 118.700 0.060 0.000 2.322 123 N HA 0.029 4.767 4.740 -0.004 0.000 0.194 123 N C 0.189 175.726 175.510 0.045 0.000 1.126 123 N CA -0.154 52.934 53.050 0.064 0.000 0.845 123 N CB -0.231 38.289 38.487 0.056 0.000 0.976 123 N HN 0.385 nan 8.380 nan 0.000 0.475 124 N N 0.337 119.068 118.700 0.051 0.000 2.458 124 N HA -0.001 4.736 4.740 -0.004 0.000 0.270 124 N C 1.252 176.782 175.510 0.033 0.000 1.102 124 N CA -0.309 52.764 53.050 0.038 0.000 0.967 124 N CB 0.700 39.212 38.487 0.043 0.000 1.078 124 N HN 0.026 nan 8.380 nan 0.000 0.471 125 S N 3.735 119.441 115.700 0.009 0.000 2.440 125 S HA -0.149 4.318 4.470 -0.004 0.000 0.238 125 S C 1.581 176.183 174.600 0.003 0.000 1.010 125 S CA 0.740 58.934 58.200 -0.011 0.000 0.972 125 S CB -0.358 62.828 63.200 -0.023 0.000 0.774 125 S HN 0.640 nan 8.310 nan 0.000 0.501 126 L N 1.098 122.333 121.223 0.021 0.000 2.201 126 L HA 0.102 4.440 4.340 -0.004 0.000 0.212 126 L C 0.652 177.554 176.870 0.053 0.000 1.105 126 L CA 0.279 55.136 54.840 0.029 0.000 0.775 126 L CB -0.429 41.647 42.059 0.028 0.000 0.913 126 L HN 0.199 nan 8.230 nan 0.000 0.440 127 V N 0.819 120.781 119.914 0.081 0.000 2.415 127 V HA -0.011 4.106 4.120 -0.004 0.000 0.267 127 V C 1.117 177.324 176.094 0.189 0.000 1.042 127 V CA 0.712 63.097 62.300 0.141 0.000 1.000 127 V CB 0.989 32.906 31.823 0.157 0.000 1.015 127 V HN 0.394 nan 8.190 nan 0.000 0.478 128 S N 2.767 118.559 115.700 0.153 0.000 2.559 128 S HA 0.292 4.759 4.470 -0.004 0.000 0.226 128 S C 0.177 174.789 174.600 0.020 0.000 1.000 128 S CA -0.284 57.940 58.200 0.040 0.000 0.948 128 S CB 0.041 63.181 63.200 -0.100 0.000 0.870 128 S HN 0.794 nan 8.310 nan 0.000 0.497 129 H N 0.123 119.371 119.070 0.298 0.000 2.806 129 H HA 0.639 5.194 4.556 -0.003 0.000 0.367 129 H C -1.310 174.040 175.328 0.036 0.000 1.136 129 H CA -0.756 55.419 56.048 0.212 0.000 1.178 129 H CB 1.641 31.421 29.762 0.030 0.000 1.718 129 H HN 0.095 nan 8.280 nan 0.000 0.540 130 L N 3.469 124.732 121.223 0.066 0.000 2.333 130 L HA 0.410 4.747 4.340 -0.004 0.000 0.280 130 L C -1.033 175.882 176.870 0.074 0.000 1.004 130 L CA -0.824 53.935 54.840 -0.136 0.000 0.820 130 L CB 1.477 43.203 42.059 -0.554 0.000 1.247 130 L HN 0.301 nan 8.230 nan 0.000 0.416 131 L N 5.236 126.510 121.223 0.084 0.000 2.277 131 L HA 0.500 4.837 4.340 -0.004 0.000 0.284 131 L C -0.369 176.612 176.870 0.185 0.000 1.028 131 L CA 0.240 55.177 54.840 0.161 0.000 0.835 131 L CB 1.122 43.275 42.059 0.157 0.000 1.215 131 L HN 0.434 nan 8.230 nan 0.000 0.425 132 I N 2.096 122.794 120.570 0.214 0.000 2.389 132 I HA 0.300 4.467 4.170 -0.004 0.000 0.288 132 I C -0.004 176.222 176.117 0.182 0.000 0.999 132 I CA -0.412 60.964 61.300 0.127 0.000 1.129 132 I CB 1.815 39.812 38.000 -0.004 0.000 1.288 132 I HN 0.413 nan 8.210 nan 0.000 0.444 133 T N 5.673 120.302 114.554 0.126 0.000 2.723 133 T HA 0.174 4.522 4.350 -0.004 0.000 0.297 133 T C -0.013 174.660 174.700 -0.045 0.000 0.925 133 T CA -0.389 61.746 62.100 0.059 0.000 1.030 133 T CB 0.053 68.926 68.868 0.009 0.000 0.905 133 T HN 0.460 nan 8.240 nan 0.000 0.502 134 E N 3.561 123.752 120.200 -0.016 0.000 2.089 134 E HA 0.296 4.643 4.350 -0.004 0.000 0.284 134 E C -0.229 176.328 176.600 -0.070 0.000 1.023 134 E CA -0.257 56.127 56.400 -0.027 0.000 0.819 134 E CB 0.886 30.616 29.700 0.050 0.000 1.076 134 E HN 0.571 nan 8.360 nan 0.000 0.396 135 I N 2.786 123.265 120.570 -0.152 0.000 2.392 135 I HA 0.242 4.409 4.170 -0.004 0.000 0.295 135 I C 0.248 176.347 176.117 -0.031 0.000 0.985 135 I CA -0.419 60.782 61.300 -0.165 0.000 1.221 135 I CB 1.273 38.939 38.000 -0.557 0.000 1.366 135 I HN 0.390 nan 8.210 nan 0.000 0.467 136 E N 3.535 123.774 120.200 0.066 0.000 2.312 136 E HA 0.560 4.907 4.350 -0.004 0.000 0.267 136 E C -1.421 175.276 176.600 0.162 0.000 0.894 136 E CA -0.920 55.534 56.400 0.090 0.000 0.773 136 E CB 2.840 32.563 29.700 0.039 0.000 1.241 136 E HN 0.532 nan 8.360 nan 0.000 0.432 137 H N 0.739 119.800 119.070 -0.015 0.000 2.996 137 H HA 0.249 4.803 4.556 -0.005 0.000 0.368 137 H C -2.182 173.086 175.328 -0.100 0.000 1.185 137 H CA -1.759 54.213 56.048 -0.127 0.000 1.160 137 H CB 1.756 31.408 29.762 -0.183 0.000 1.820 137 H HN 0.255 nan 8.280 nan 0.000 0.547 138 P HA -0.055 nan 4.420 nan 0.000 0.219 138 P C -0.499 176.783 177.300 -0.030 0.000 1.146 138 P CA 1.131 64.108 63.100 -0.205 0.000 0.808 138 P CB 0.313 31.842 31.700 -0.286 0.000 0.779 139 S N -3.133 112.669 115.700 0.171 0.000 2.440 139 S HA 0.295 4.762 4.470 -0.004 0.000 0.142 139 S C -2.202 172.527 174.600 0.214 0.000 1.578 139 S CA -1.164 57.138 58.200 0.170 0.000 1.260 139 S CB 1.085 64.339 63.200 0.090 0.000 1.407 139 S HN -0.044 nan 8.310 nan 0.000 0.392 140 P HA -0.190 nan 4.420 nan 0.000 0.218 140 P C 1.075 178.386 177.300 0.018 0.000 1.148 140 P CA 1.625 64.760 63.100 0.057 0.000 0.822 140 P CB -0.004 31.750 31.700 0.090 0.000 0.784 141 E N 0.424 120.645 120.200 0.035 0.000 2.267 141 E HA -0.125 4.222 4.350 -0.004 0.000 0.197 141 E C 1.693 178.289 176.600 -0.006 0.000 0.998 141 E CA 1.330 57.744 56.400 0.022 0.000 0.830 141 E CB -1.695 28.019 29.700 0.024 0.000 0.751 141 E HN 0.255 nan 8.360 nan 0.000 0.491 142 S N 0.489 116.177 115.700 -0.021 0.000 2.489 142 S HA 0.084 4.551 4.470 -0.004 0.000 0.228 142 S C 0.681 175.224 174.600 -0.096 0.000 0.995 142 S CA 0.137 58.311 58.200 -0.044 0.000 0.934 142 S CB -0.038 63.156 63.200 -0.010 0.000 0.771 142 S HN 0.174 nan 8.310 nan 0.000 0.522 143 I N 2.945 123.444 120.570 -0.119 0.000 2.315 143 I HA 0.288 4.456 4.170 -0.004 0.000 0.291 143 I C 0.321 176.346 176.117 -0.154 0.000 1.006 143 I CA -0.572 60.653 61.300 -0.124 0.000 1.265 143 I CB 0.224 38.190 38.000 -0.056 0.000 1.387 143 I HN 0.123 nan 8.210 nan 0.000 0.475 144 E N 8.138 128.158 120.200 -0.301 0.000 2.316 144 E HA 0.479 4.826 4.350 -0.004 0.000 0.275 144 E C -0.247 176.003 176.600 -0.583 0.000 1.029 144 E CA -0.140 55.937 56.400 -0.538 0.000 0.871 144 E CB 1.252 30.343 29.700 -1.014 0.000 1.022 144 E HN 0.570 nan 8.360 nan 0.000 0.418 145 M N 0.323 119.754 119.600 -0.281 0.000 2.534 145 M HA 0.319 4.797 4.480 -0.004 0.000 0.280 145 M C -1.378 174.971 176.300 0.081 0.000 1.217 145 M CA -0.811 54.447 55.300 -0.069 0.000 0.893 145 M CB 2.071 34.510 32.600 -0.267 0.000 1.730 145 M HN 0.227 nan 8.290 nan 0.000 0.483 146 D N -0.627 119.807 120.400 0.056 0.000 2.520 146 D HA 0.229 4.866 4.640 -0.004 0.000 0.223 146 D C -0.619 175.664 176.300 -0.028 0.000 1.186 146 D CA 0.115 54.161 54.000 0.076 0.000 0.821 146 D CB 0.782 41.625 40.800 0.073 0.000 1.072 146 D HN 0.613 nan 8.370 nan 0.000 0.518 147 T N 0.294 114.666 114.554 -0.303 0.000 2.881 147 T HA 0.595 4.942 4.350 -0.004 0.000 0.290 147 T C -1.201 173.201 174.700 -0.497 0.000 1.000 147 T CA -0.430 61.541 62.100 -0.215 0.000 0.978 147 T CB 1.208 69.977 68.868 -0.166 0.000 0.997 147 T HN -0.078 nan 8.240 nan 0.000 0.443 148 F N 0.992 120.931 119.950 -0.019 0.000 2.613 148 F HA 0.603 5.127 4.527 -0.005 0.000 0.314 148 F C -0.332 175.395 175.800 -0.122 0.000 1.075 148 F CA -1.298 56.666 58.000 -0.060 0.000 0.945 148 F CB 1.365 40.335 39.000 -0.050 0.000 1.310 148 F HN 0.242 nan 8.300 nan 0.000 0.467 149 L N 2.255 123.444 121.223 -0.057 0.000 2.375 149 L HA 0.438 4.775 4.340 -0.004 0.000 0.271 149 L C -0.185 176.549 176.870 -0.226 0.000 1.107 149 L CA -0.686 53.915 54.840 -0.398 0.000 0.806 149 L CB 0.859 42.329 42.059 -0.982 0.000 1.146 149 L HN 0.476 nan 8.230 nan 0.000 0.447 150 K N 3.819 124.134 120.400 -0.141 0.000 2.762 150 K HA 0.367 4.685 4.320 -0.004 0.000 0.180 150 K C -1.363 175.386 176.600 0.249 0.000 1.067 150 K CA -0.298 56.016 56.287 0.046 0.000 0.973 150 K CB 0.526 33.077 32.500 0.085 0.000 1.290 150 K HN 0.175 nan 8.250 nan 0.000 0.604 151 F N 2.131 122.048 119.950 -0.055 0.000 2.421 151 F HA 0.361 4.886 4.527 -0.003 0.000 0.337 151 F C -1.629 174.158 175.800 -0.022 0.000 1.105 151 F CA -3.547 54.405 58.000 -0.080 0.000 1.049 151 F CB 0.720 39.569 39.000 -0.252 0.000 1.139 151 F HN 0.073 nan 8.300 nan 0.000 0.479 152 P HA 0.224 nan 4.420 nan 0.000 0.225 152 P C 0.795 178.274 177.300 0.297 0.000 1.830 152 P CA 0.045 63.273 63.100 0.214 0.000 1.051 152 P CB 0.162 31.977 31.700 0.191 0.000 1.929 153 L N 1.331 122.674 121.223 0.199 0.000 2.261 153 L HA -0.187 4.150 4.340 -0.004 0.000 0.216 153 L C 2.399 179.463 176.870 0.324 0.000 1.114 153 L CA 1.327 56.281 54.840 0.189 0.000 0.777 153 L CB -0.655 41.363 42.059 -0.068 0.000 0.910 153 L HN 0.306 nan 8.230 nan 0.000 0.440 154 E N -0.609 119.733 120.200 0.237 0.000 2.265 154 E HA -0.159 4.188 4.350 -0.004 0.000 0.196 154 E C 1.589 178.297 176.600 0.181 0.000 0.996 154 E CA 1.124 57.642 56.400 0.195 0.000 0.832 154 E CB -0.261 29.515 29.700 0.127 0.000 0.756 154 E HN 0.327 nan 8.360 nan 0.000 0.491 155 S N -0.145 115.671 115.700 0.193 0.000 2.605 155 S HA 0.139 4.606 4.470 -0.004 0.000 0.217 155 S C -0.598 173.936 174.600 -0.111 0.000 0.958 155 S CA -0.259 57.963 58.200 0.036 0.000 0.919 155 S CB -0.095 63.088 63.200 -0.029 0.000 0.780 155 S HN 0.254 nan 8.310 nan 0.000 0.507 156 W N 0.568 121.958 121.300 0.150 0.000 2.882 156 W HA 0.507 5.169 4.660 0.002 0.000 0.345 156 W C -0.591 176.137 176.519 0.349 0.000 1.125 156 W CA -0.657 56.834 57.345 0.243 0.000 1.167 156 W CB 1.037 30.665 29.460 0.280 0.000 1.431 156 W HN -0.299 nan 8.180 nan 0.000 0.543 157 T N 1.301 116.178 114.554 0.538 0.000 2.848 157 T HA 0.291 4.638 4.350 -0.004 0.000 0.285 157 T C -0.768 173.950 174.700 0.031 0.000 0.995 157 T CA -1.032 61.215 62.100 0.244 0.000 0.970 157 T CB 1.608 70.534 68.868 0.097 0.000 0.976 157 T HN 0.253 nan 8.240 nan 0.000 0.441 158 K N 3.213 123.308 120.400 -0.508 0.000 2.349 158 K HA 0.150 4.467 4.320 -0.004 0.000 0.288 158 K C 0.009 176.356 176.600 -0.421 0.000 1.058 158 K CA -0.493 55.180 56.287 -1.023 0.000 0.953 158 K CB 0.463 32.128 32.500 -1.392 0.000 0.997 158 K HN 0.448 nan 8.250 nan 0.000 0.477 159 Q N 3.291 122.931 119.800 -0.267 0.000 2.317 159 Q HA 0.294 4.631 4.340 -0.004 0.000 0.229 159 Q C -2.133 173.806 176.000 -0.102 0.000 0.984 159 Q CA -1.927 53.813 55.803 -0.104 0.000 0.911 159 Q CB 0.386 29.125 28.738 0.002 0.000 1.217 159 Q HN 0.566 nan 8.270 nan 0.000 0.501 160 P HA 0.044 nan 4.420 nan 0.000 0.270 160 P C 0.518 177.816 177.300 -0.004 0.000 1.223 160 P CA -0.140 62.943 63.100 -0.029 0.000 0.785 160 P CB 0.683 32.379 31.700 -0.007 0.000 0.923 161 K N 1.246 121.648 120.400 0.003 0.000 2.113 161 K HA -0.193 4.125 4.320 -0.004 0.000 0.208 161 K C 1.804 178.434 176.600 0.051 0.000 1.047 161 K CA 2.185 58.490 56.287 0.032 0.000 0.928 161 K CB -0.422 32.095 32.500 0.029 0.000 0.716 161 K HN 0.553 nan 8.250 nan 0.000 0.446 162 S N 0.606 116.332 115.700 0.043 0.000 2.400 162 S HA -0.144 4.323 4.470 -0.004 0.000 0.232 162 S C 1.618 176.262 174.600 0.072 0.000 1.025 162 S CA 1.036 59.267 58.200 0.052 0.000 0.993 162 S CB -0.224 63.000 63.200 0.040 0.000 0.808 162 S HN 0.316 nan 8.310 nan 0.000 0.478 163 E N 1.079 121.323 120.200 0.073 0.000 2.107 163 E HA 0.029 4.376 4.350 -0.004 0.000 0.191 163 E C 2.037 178.719 176.600 0.138 0.000 0.982 163 E CA 0.686 57.149 56.400 0.105 0.000 0.809 163 E CB -0.516 29.244 29.700 0.101 0.000 0.756 163 E HN 0.522 nan 8.360 nan 0.000 0.459 164 L N 1.381 122.672 121.223 0.114 0.000 2.027 164 L HA -0.198 4.140 4.340 -0.004 0.000 0.206 164 L C 2.478 179.459 176.870 0.184 0.000 1.074 164 L CA 1.834 56.758 54.840 0.140 0.000 0.745 164 L CB -0.568 41.566 42.059 0.125 0.000 0.898 164 L HN -0.012 nan 8.230 nan 0.000 0.433 165 Q N -0.031 119.853 119.800 0.140 0.000 2.135 165 Q HA -0.239 4.098 4.340 -0.004 0.000 0.204 165 Q C 2.138 178.211 176.000 0.122 0.000 0.981 165 Q CA 2.012 57.889 55.803 0.123 0.000 0.856 165 Q CB -0.130 28.662 28.738 0.090 0.000 0.902 165 Q HN 0.520 nan 8.270 nan 0.000 0.425 166 K N -0.945 119.530 120.400 0.126 0.000 2.097 166 K HA -0.141 4.176 4.320 -0.004 0.000 0.206 166 K C 1.953 178.625 176.600 0.120 0.000 1.049 166 K CA 1.219 57.569 56.287 0.106 0.000 0.933 166 K CB -0.321 32.241 32.500 0.103 0.000 0.717 166 K HN 0.223 nan 8.250 nan 0.000 0.442 167 F N 1.693 121.653 119.950 0.017 0.000 2.134 167 F HA -0.193 4.331 4.527 -0.005 0.000 0.299 167 F C 1.984 177.783 175.800 -0.002 0.000 1.097 167 F CA 1.294 59.286 58.000 -0.013 0.000 1.264 167 F CB -0.041 38.925 39.000 -0.056 0.000 1.001 167 F HN -0.172 nan 8.300 nan 0.000 0.479 168 V N -1.666 118.388 119.914 0.234 0.000 3.541 168 V HA 0.423 4.540 4.120 -0.004 0.000 0.267 168 V C 1.427 177.539 176.094 0.029 0.000 1.213 168 V CA 0.559 62.934 62.300 0.125 0.000 1.149 168 V CB -0.767 31.150 31.823 0.158 0.000 0.822 168 V HN 0.698 nan 8.190 nan 0.000 0.462 169 G N 1.185 109.999 108.800 0.024 0.000 2.536 169 G HA2 -0.393 3.564 3.960 -0.004 0.000 0.280 169 G HA3 -0.393 3.564 3.960 -0.004 0.000 0.280 169 G C 0.330 175.242 174.900 0.021 0.000 1.152 169 G CA 0.545 45.648 45.100 0.004 0.000 0.970 169 G HN 0.453 nan 8.290 nan 0.000 0.549 170 D N 1.051 121.456 120.400 0.008 0.000 2.312 170 D HA 0.203 4.840 4.640 -0.004 0.000 0.211 170 D C 1.499 177.814 176.300 0.025 0.000 0.964 170 D CA 1.341 55.350 54.000 0.015 0.000 0.877 170 D CB -0.339 40.464 40.800 0.005 0.000 0.924 170 D HN 0.789 nan 8.370 nan 0.000 0.515 171 T N 1.743 116.311 114.554 0.025 0.000 2.849 171 T HA 0.041 4.389 4.350 -0.004 0.000 0.289 171 T C 0.435 175.178 174.700 0.071 0.000 1.010 171 T CA -0.135 61.988 62.100 0.039 0.000 1.161 171 T CB 0.833 69.715 68.868 0.023 0.000 0.989 171 T HN -0.004 nan 8.240 nan 0.000 0.523 172 V N 5.231 125.190 119.914 0.074 0.000 2.508 172 V HA 0.123 4.240 4.120 -0.004 0.000 0.281 172 V C 0.129 176.298 176.094 0.124 0.000 1.041 172 V CA -0.418 61.933 62.300 0.085 0.000 1.016 172 V CB 0.685 32.550 31.823 0.070 0.000 0.984 172 V HN 0.544 nan 8.190 nan 0.000 0.478 173 L N 5.831 127.130 121.223 0.127 0.000 2.337 173 L HA 0.450 4.787 4.340 -0.004 0.000 0.269 173 L C 0.305 177.255 176.870 0.133 0.000 1.018 173 L CA 0.003 54.950 54.840 0.179 0.000 0.876 173 L CB 0.882 43.045 42.059 0.172 0.000 1.236 173 L HN 0.649 nan 8.230 nan 0.000 0.436 174 E N 1.618 121.896 120.200 0.131 0.000 2.313 174 E HA 0.210 4.557 4.350 -0.004 0.000 0.272 174 E C -0.802 175.774 176.600 -0.041 0.000 1.038 174 E CA -0.627 55.790 56.400 0.027 0.000 0.863 174 E CB 1.403 31.102 29.700 -0.000 0.000 1.060 174 E HN 0.397 nan 8.360 nan 0.000 0.402 175 D N 1.559 121.918 120.400 -0.069 0.000 2.294 175 D HA 0.067 4.705 4.640 -0.004 0.000 0.250 175 D C -0.496 175.700 176.300 -0.173 0.000 1.058 175 D CA -0.172 53.761 54.000 -0.111 0.000 0.950 175 D CB 0.698 41.456 40.800 -0.069 0.000 1.158 175 D HN 0.334 nan 8.370 nan 0.000 0.453 176 D N 0.698 120.975 120.400 -0.205 0.000 2.740 176 D HA -0.199 4.438 4.640 -0.004 0.000 0.231 176 D C -0.032 176.097 176.300 -0.285 0.000 1.194 176 D CA 0.587 54.459 54.000 -0.214 0.000 0.673 176 D CB -1.066 39.656 40.800 -0.131 0.000 0.995 176 D HN 0.372 nan 8.370 nan 0.000 0.411 177 I N 0.468 120.744 120.570 -0.490 0.000 2.533 177 I HA -0.037 4.131 4.170 -0.004 0.000 0.284 177 I C 1.226 177.016 176.117 -0.544 0.000 1.109 177 I CA 0.516 61.454 61.300 -0.603 0.000 1.412 177 I CB 0.489 37.856 38.000 -1.055 0.000 1.396 177 I HN -0.232 nan 8.210 nan 0.000 0.543 178 K N 6.612 126.848 120.400 -0.273 0.000 2.159 178 K HA 0.527 4.844 4.320 -0.004 0.000 0.266 178 K C -0.786 175.797 176.600 -0.028 0.000 0.975 178 K CA -0.637 55.575 56.287 -0.125 0.000 0.865 178 K CB 1.419 33.874 32.500 -0.075 0.000 1.087 178 K HN 0.505 nan 8.250 nan 0.000 0.446 179 E N 1.648 121.914 120.200 0.109 0.000 2.343 179 E HA 0.240 4.587 4.350 -0.004 0.000 0.260 179 E C -0.057 176.680 176.600 0.229 0.000 0.908 179 E CA -0.498 56.010 56.400 0.179 0.000 0.814 179 E CB 1.708 31.564 29.700 0.261 0.000 1.302 179 E HN 0.841 nan 8.360 nan 0.000 0.408 180 G N 3.875 112.758 108.800 0.139 0.000 2.583 180 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.292 180 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.292 180 G C 0.389 175.307 174.900 0.030 0.000 1.203 180 G CA 0.426 45.593 45.100 0.111 0.000 0.987 180 G HN 0.597 nan 8.290 nan 0.000 0.554 181 D N 0.654 121.013 120.400 -0.068 0.000 2.340 181 D HA 0.292 4.930 4.640 -0.004 0.000 0.220 181 D C 0.687 176.775 176.300 -0.354 0.000 1.039 181 D CA 0.251 54.074 54.000 -0.295 0.000 0.866 181 D CB -0.037 40.463 40.800 -0.500 0.000 0.913 181 D HN 0.176 nan 8.370 nan 0.000 0.523 182 F N 0.332 120.321 119.950 0.065 0.000 2.385 182 F HA 0.355 4.880 4.527 -0.005 0.000 0.336 182 F C 0.960 176.781 175.800 0.036 0.000 1.100 182 F CA -0.250 57.800 58.000 0.082 0.000 1.116 182 F CB 1.446 40.504 39.000 0.096 0.000 1.166 182 F HN -0.448 nan 8.300 nan 0.000 0.511 183 T N 2.819 117.493 114.554 0.199 0.000 2.848 183 T HA 0.559 4.906 4.350 -0.004 0.000 0.285 183 T C -1.414 173.332 174.700 0.078 0.000 0.995 183 T CA -0.649 61.467 62.100 0.026 0.000 0.970 183 T CB 0.966 69.807 68.868 -0.045 0.000 0.976 183 T HN 0.468 nan 8.240 nan 0.000 0.441 184 Y N 0.668 120.871 120.300 -0.161 0.000 2.615 184 Y HA 0.816 5.363 4.550 -0.005 0.000 0.341 184 Y C -1.042 174.643 175.900 -0.358 0.000 1.089 184 Y CA -1.398 56.547 58.100 -0.258 0.000 1.049 184 Y CB 1.349 39.611 38.460 -0.330 0.000 1.296 184 Y HN 0.502 nan 8.280 nan 0.000 0.470 185 N N -0.215 118.375 118.700 -0.183 0.000 2.242 185 N HA 0.445 5.182 4.740 -0.004 0.000 0.292 185 N C -2.116 173.206 175.510 -0.314 0.000 1.125 185 N CA -0.834 52.023 53.050 -0.320 0.000 0.783 185 N CB 1.670 40.069 38.487 -0.147 0.000 1.558 185 N HN 0.512 nan 8.380 nan 0.000 0.472 186 Y N 0.222 120.478 120.300 -0.073 0.000 2.299 186 Y HA 0.519 5.066 4.550 -0.005 0.000 0.326 186 Y C 0.904 176.808 175.900 0.007 0.000 1.164 186 Y CA -0.620 57.416 58.100 -0.108 0.000 1.234 186 Y CB 1.226 39.492 38.460 -0.324 0.000 1.219 186 Y HN 0.437 nan 8.280 nan 0.000 0.497 187 T N 0.786 115.486 114.554 0.243 0.000 2.900 187 T HA 0.684 5.031 4.350 -0.004 0.000 0.303 187 T C -1.682 173.160 174.700 0.238 0.000 1.142 187 T CA -0.876 61.336 62.100 0.186 0.000 1.007 187 T CB 1.749 70.755 68.868 0.231 0.000 1.156 187 T HN 0.455 nan 8.240 nan 0.000 0.490 188 L N 1.610 122.900 121.223 0.113 0.000 2.365 188 L HA 0.896 5.233 4.340 -0.004 0.000 0.273 188 L C -2.009 174.939 176.870 0.130 0.000 1.000 188 L CA -0.488 54.441 54.840 0.148 0.000 0.819 188 L CB 1.457 43.541 42.059 0.043 0.000 1.284 188 L HN 0.861 nan 8.230 nan 0.000 0.418 189 W N 2.606 123.974 121.300 0.113 0.000 2.936 189 W HA 0.772 5.428 4.660 -0.006 0.000 0.338 189 W C -0.379 176.359 176.519 0.364 0.000 1.121 189 W CA -0.404 57.065 57.345 0.207 0.000 1.209 189 W CB 2.177 31.721 29.460 0.139 0.000 1.420 189 W HN 0.679 nan 8.180 nan 0.000 0.516 190 T N -1.402 113.507 114.554 0.593 0.000 2.907 190 T HA 0.665 5.012 4.350 -0.004 0.000 0.290 190 T C -0.285 174.561 174.700 0.244 0.000 1.066 190 T CA -1.266 61.074 62.100 0.399 0.000 1.012 190 T CB 1.581 70.525 68.868 0.127 0.000 1.184 190 T HN 0.372 nan 8.240 nan 0.000 0.522 191 R N 0.960 121.304 120.500 -0.259 0.000 2.594 191 R HA 0.366 4.704 4.340 -0.004 0.000 0.272 191 R C 0.512 176.646 176.300 -0.278 0.000 1.074 191 R CA -0.475 55.247 56.100 -0.630 0.000 1.105 191 R CB 0.657 30.513 30.300 -0.740 0.000 1.008 191 R HN 0.546 nan 8.270 nan 0.000 0.472 192 K N 0.000 120.240 120.400 -0.267 0.000 2.780 192 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 192 K CA 0.000 56.212 56.287 -0.124 0.000 0.838 192 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543