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 2pzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILEcDYFDT VDISAAQKLQ NGSYLFEGLL VPAILTGEYD FRILPDDSKQ DATA SEQUENCE KVARHIRGcV cKLKPcVRFc cPHDHIMDNG VcYDNMSDEE LAELDPFLNV DATA SEQUENCE TLDDGSVSRR HFKNELIVQW DLPMPcDGMF YLDNREEQDK YTLFENGTFF DATA SEQUENCE RHFDRVTLRK REYcLQHLTF ADGNATSIRI APHNcLIV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.263 176.300 -0.062 0.000 2.045 1 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 1 D CB 0.000 40.332 40.800 -0.779 0.000 0.688 2 I N 4.383 124.919 120.570 -0.056 0.000 2.919 2 I HA 0.005 4.175 4.170 0.000 0.000 0.303 2 I C 0.816 176.964 176.117 0.053 0.000 1.221 2 I CA 0.023 61.332 61.300 0.015 0.000 1.444 2 I CB 0.088 38.148 38.000 0.099 0.000 1.331 2 I HN 0.303 nan 8.210 nan 0.000 0.572 3 L N 4.345 125.584 121.223 0.026 0.000 2.628 3 L HA -0.010 4.330 4.340 0.000 0.000 0.292 3 L C 0.809 177.707 176.870 0.046 0.000 1.250 3 L CA -0.366 54.492 54.840 0.030 0.000 0.892 3 L CB -0.198 41.872 42.059 0.018 0.000 1.138 3 L HN 0.700 nan 8.230 nan 0.000 0.502 4 E N 0.655 120.883 120.200 0.046 0.000 2.186 4 E HA -0.292 4.058 4.350 0.000 0.000 0.219 4 E C -0.172 176.465 176.600 0.062 0.000 1.380 4 E CA 0.829 57.259 56.400 0.050 0.000 0.712 4 E CB -0.782 28.939 29.700 0.035 0.000 1.120 4 E HN 0.682 nan 8.360 nan 0.000 0.354 5 c N 0.846 119.497 118.600 0.086 0.000 2.322 5 c HA 0.306 4.876 4.570 0.000 0.000 0.324 5 c C 0.165 174.339 174.090 0.140 0.000 1.284 5 c CA -1.018 55.368 56.329 0.095 0.000 1.606 5 c CB 0.997 43.562 42.510 0.092 0.000 2.251 5 c HN 0.365 nan 8.230 nan 0.000 0.502 6 D N 3.018 123.495 120.400 0.129 0.000 2.372 6 D HA 0.129 4.769 4.640 0.000 0.000 0.243 6 D C 0.651 177.097 176.300 0.244 0.000 1.121 6 D CA 0.057 54.164 54.000 0.178 0.000 0.898 6 D CB 0.488 41.368 40.800 0.134 0.000 1.202 6 D HN 0.627 nan 8.370 nan 0.000 0.428 7 Y N 3.557 123.990 120.300 0.222 0.000 2.006 7 Y HA -0.234 4.316 4.550 0.000 0.000 0.266 7 Y C 1.557 177.543 175.900 0.143 0.000 1.133 7 Y CA 1.593 59.813 58.100 0.199 0.000 1.098 7 Y CB -0.766 37.880 38.460 0.310 0.000 0.969 7 Y HN 0.544 nan 8.280 nan 0.000 0.482 8 F N 0.817 120.656 119.950 -0.184 0.000 2.457 8 F HA -0.213 4.314 4.527 0.000 0.000 0.294 8 F C 1.189 176.834 175.800 -0.257 0.000 1.078 8 F CA 1.631 59.454 58.000 -0.295 0.000 1.484 8 F CB -0.698 38.240 39.000 -0.103 0.000 1.115 8 F HN 0.153 nan 8.300 nan 0.000 0.603 9 D N -0.613 119.758 120.400 -0.048 0.000 2.615 9 D HA 0.111 4.751 4.640 0.000 0.000 0.236 9 D C 0.858 177.069 176.300 -0.148 0.000 1.233 9 D CA 0.265 54.232 54.000 -0.056 0.000 0.829 9 D CB -0.011 40.800 40.800 0.019 0.000 1.024 9 D HN 0.227 nan 8.370 nan 0.000 0.490 10 T N -3.289 111.076 114.554 -0.316 0.000 2.888 10 T HA 0.790 5.140 4.350 0.000 0.000 0.288 10 T C -0.302 174.135 174.700 -0.438 0.000 1.063 10 T CA -0.739 61.141 62.100 -0.367 0.000 1.010 10 T CB 2.264 70.857 68.868 -0.458 0.000 1.214 10 T HN -0.210 nan 8.240 nan 0.000 0.533 11 V N 0.530 120.188 119.914 -0.426 0.000 3.147 11 V HA 0.423 4.543 4.120 0.000 0.000 0.306 11 V C -1.112 174.739 176.094 -0.406 0.000 1.209 11 V CA -1.067 60.978 62.300 -0.426 0.000 1.023 11 V CB 2.155 33.754 31.823 -0.373 0.000 1.059 11 V HN 1.111 nan 8.190 nan 0.000 0.435 12 D N 3.003 123.205 120.400 -0.331 0.000 2.359 12 D HA 0.173 4.813 4.640 0.000 0.000 0.250 12 D C 0.780 176.956 176.300 -0.207 0.000 1.264 12 D CA -0.063 53.840 54.000 -0.161 0.000 0.911 12 D CB 0.774 41.468 40.800 -0.177 0.000 1.056 12 D HN 0.634 nan 8.370 nan 0.000 0.499 13 I N 1.053 121.437 120.570 -0.310 0.000 3.904 13 I HA 0.056 4.226 4.170 0.000 0.000 0.333 13 I C 1.490 177.523 176.117 -0.139 0.000 1.361 13 I CA -0.429 60.646 61.300 -0.375 0.000 1.116 13 I CB -0.061 37.540 38.000 -0.666 0.000 1.028 13 I HN 0.118 nan 8.210 nan 0.000 0.398 14 S N 1.253 116.922 115.700 -0.052 0.000 2.571 14 S HA 0.033 4.503 4.470 0.000 0.000 0.245 14 S C 1.531 176.171 174.600 0.068 0.000 0.976 14 S CA 0.783 58.989 58.200 0.010 0.000 0.954 14 S CB -0.241 62.993 63.200 0.056 0.000 0.756 14 S HN 0.653 nan 8.310 nan 0.000 0.535 15 A N -0.083 122.804 122.820 0.111 0.000 2.469 15 A HA 0.792 5.112 4.320 0.000 0.000 0.245 15 A C 0.989 178.697 177.584 0.206 0.000 1.221 15 A CA 0.175 52.303 52.037 0.152 0.000 0.946 15 A CB -0.123 18.977 19.000 0.167 0.000 1.049 15 A HN 0.733 nan 8.150 nan 0.000 0.529 16 A N 0.088 123.071 122.820 0.272 0.000 2.332 16 A HA 0.560 4.880 4.320 0.000 0.000 0.258 16 A C -0.101 177.650 177.584 0.278 0.000 1.087 16 A CA -0.302 51.949 52.037 0.356 0.000 0.802 16 A CB 0.110 19.382 19.000 0.453 0.000 1.042 16 A HN 0.371 nan 8.150 nan 0.000 0.489 17 Q N 0.468 120.409 119.800 0.234 0.000 2.314 17 Q HA 0.333 4.673 4.340 0.000 0.000 0.258 17 Q C -0.203 175.909 176.000 0.185 0.000 0.954 17 Q CA 0.517 56.419 55.803 0.166 0.000 0.890 17 Q CB 0.718 29.512 28.738 0.093 0.000 1.210 17 Q HN 0.565 nan 8.270 nan 0.000 0.410 18 K N 3.291 123.734 120.400 0.072 0.000 2.268 18 K HA 0.288 4.608 4.320 0.000 0.000 0.276 18 K C -0.708 175.770 176.600 -0.203 0.000 1.080 18 K CA -0.211 55.953 56.287 -0.204 0.000 0.910 18 K CB 0.189 32.590 32.500 -0.165 0.000 1.163 18 K HN 0.556 nan 8.250 nan 0.000 0.465 19 L N 2.955 124.035 121.223 -0.238 0.000 2.470 19 L HA 0.022 4.362 4.340 0.000 0.000 0.243 19 L C 1.365 178.146 176.870 -0.147 0.000 1.227 19 L CA -0.543 54.212 54.840 -0.142 0.000 0.824 19 L CB 0.204 42.201 42.059 -0.103 0.000 1.175 19 L HN 0.646 nan 8.230 nan 0.000 0.503 20 Q N 0.877 120.622 119.800 -0.091 0.000 2.020 20 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 20 Q C 1.314 177.269 176.000 -0.075 0.000 0.974 20 Q CA 1.533 57.292 55.803 -0.073 0.000 0.829 20 Q CB -0.603 28.107 28.738 -0.046 0.000 0.894 20 Q HN 0.760 nan 8.270 nan 0.000 0.433 21 N N 0.118 118.779 118.700 -0.066 0.000 2.601 21 N HA 0.063 4.803 4.740 0.000 0.000 0.201 21 N C 0.826 176.293 175.510 -0.071 0.000 1.355 21 N CA 0.841 53.858 53.050 -0.054 0.000 0.880 21 N CB -0.018 38.447 38.487 -0.036 0.000 1.071 21 N HN 0.349 nan 8.380 nan 0.000 0.454 22 G N -0.790 107.941 108.800 -0.115 0.000 2.417 22 G HA2 -0.389 3.571 3.960 0.000 0.000 0.233 22 G HA3 -0.389 3.571 3.960 0.000 0.000 0.233 22 G C 0.484 175.242 174.900 -0.236 0.000 1.103 22 G CA 0.539 45.550 45.100 -0.148 0.000 0.647 22 G HN 0.972 nan 8.290 nan 0.000 0.512 23 S N 0.109 115.722 115.700 -0.144 0.000 2.598 23 S HA 0.576 5.046 4.470 0.000 0.000 0.256 23 S C 0.075 174.532 174.600 -0.238 0.000 1.350 23 S CA 0.238 58.390 58.200 -0.080 0.000 0.984 23 S CB 0.800 64.002 63.200 0.003 0.000 0.930 23 S HN 0.663 nan 8.310 nan 0.000 0.577 24 Y N -0.886 119.423 120.300 0.015 0.000 2.587 24 Y HA 0.713 5.264 4.550 0.000 0.000 0.337 24 Y C -0.207 175.728 175.900 0.059 0.000 1.065 24 Y CA -1.198 56.921 58.100 0.033 0.000 1.126 24 Y CB 1.378 39.852 38.460 0.023 0.000 1.279 24 Y HN 0.615 nan 8.280 nan 0.000 0.489 25 L N 2.625 123.997 121.223 0.249 0.000 2.356 25 L HA 0.575 4.916 4.340 0.000 0.000 0.277 25 L C -1.886 175.153 176.870 0.281 0.000 0.996 25 L CA -0.840 54.114 54.840 0.190 0.000 0.822 25 L CB 1.043 43.163 42.059 0.103 0.000 1.256 25 L HN 0.523 nan 8.230 nan 0.000 0.413 26 F N 4.271 124.255 119.950 0.058 0.000 2.671 26 F HA 0.378 4.905 4.527 0.000 0.000 0.332 26 F C 0.251 176.057 175.800 0.011 0.000 1.189 26 F CA -0.471 57.549 58.000 0.034 0.000 0.988 26 F CB 0.906 39.918 39.000 0.020 0.000 1.258 26 F HN 0.770 nan 8.300 nan 0.000 0.471 27 E N 4.413 124.307 120.200 -0.510 0.000 2.297 27 E HA -0.250 4.100 4.350 0.000 0.000 0.228 27 E C 1.200 177.672 176.600 -0.213 0.000 1.213 27 E CA 1.000 57.120 56.400 -0.466 0.000 0.712 27 E CB -1.191 28.055 29.700 -0.755 0.000 1.202 27 E HN 1.355 nan 8.360 nan 0.000 0.376 28 G N -0.503 108.233 108.800 -0.105 0.000 2.328 28 G HA2 -0.367 3.593 3.960 0.000 0.000 0.256 28 G HA3 -0.367 3.593 3.960 0.000 0.000 0.256 28 G C 0.271 175.171 174.900 -0.001 0.000 1.014 28 G CA 0.490 45.562 45.100 -0.046 0.000 0.620 28 G HN 0.407 nan 8.290 nan 0.000 0.530 29 L N 0.971 122.207 121.223 0.022 0.000 2.380 29 L HA 0.744 5.084 4.340 0.000 0.000 0.273 29 L C 0.225 177.174 176.870 0.132 0.000 1.138 29 L CA -0.786 54.108 54.840 0.090 0.000 0.832 29 L CB 1.158 43.313 42.059 0.159 0.000 1.124 29 L HN 0.340 nan 8.230 nan 0.000 0.454 30 L N 6.496 127.780 121.223 0.102 0.000 2.264 30 L HA 0.436 4.776 4.340 0.000 0.000 0.287 30 L C -0.919 176.014 176.870 0.105 0.000 1.039 30 L CA -0.113 54.788 54.840 0.103 0.000 0.829 30 L CB 1.045 43.143 42.059 0.065 0.000 1.211 30 L HN 0.391 nan 8.230 nan 0.000 0.427 31 V N 8.294 128.290 119.914 0.135 0.000 2.372 31 V HA 0.308 4.428 4.120 0.000 0.000 0.261 31 V C -1.829 174.333 176.094 0.114 0.000 1.055 31 V CA -1.469 60.891 62.300 0.100 0.000 0.930 31 V CB 0.474 32.329 31.823 0.053 0.000 1.031 31 V HN 0.715 nan 8.190 nan 0.000 0.479 32 P HA -0.024 nan 4.420 nan 0.000 0.266 32 P C 0.748 178.105 177.300 0.095 0.000 1.186 32 P CA 0.385 63.525 63.100 0.067 0.000 0.767 32 P CB 0.713 32.439 31.700 0.044 0.000 0.820 33 A N 3.503 126.377 122.820 0.091 0.000 1.933 33 A HA -0.202 4.119 4.320 0.000 0.000 0.218 33 A C 1.907 179.542 177.584 0.086 0.000 1.175 33 A CA 1.482 53.593 52.037 0.123 0.000 0.628 33 A CB -1.431 17.603 19.000 0.056 0.000 0.814 33 A HN 0.599 nan 8.150 nan 0.000 0.444 34 I N -0.563 120.037 120.570 0.049 0.000 2.567 34 I HA -0.150 4.020 4.170 0.000 0.000 0.257 34 I C 1.635 177.768 176.117 0.026 0.000 1.184 34 I CA 1.165 62.484 61.300 0.031 0.000 1.451 34 I CB -0.146 37.867 38.000 0.022 0.000 1.089 34 I HN 0.302 nan 8.210 nan 0.000 0.441 35 L N -0.330 120.911 121.223 0.030 0.000 2.585 35 L HA 0.128 4.468 4.340 0.000 0.000 0.226 35 L C 1.071 177.941 176.870 -0.001 0.000 1.113 35 L CA 0.270 55.119 54.840 0.016 0.000 0.876 35 L CB -0.714 41.353 42.059 0.012 0.000 1.072 35 L HN 0.269 nan 8.230 nan 0.000 0.468 36 T N -1.811 112.744 114.554 0.000 0.000 2.849 36 T HA 0.677 5.027 4.350 0.000 0.000 0.284 36 T C 0.184 174.854 174.700 -0.049 0.000 1.004 36 T CA -0.221 61.845 62.100 -0.058 0.000 1.021 36 T CB 1.933 70.743 68.868 -0.096 0.000 1.013 36 T HN 0.148 nan 8.240 nan 0.000 0.527 37 G N -0.116 108.634 108.800 -0.082 0.000 2.655 37 G HA2 0.437 4.397 3.960 0.000 0.000 0.296 37 G HA3 0.437 4.397 3.960 0.000 0.000 0.296 37 G C -1.477 173.273 174.900 -0.249 0.000 1.485 37 G CA -0.870 44.125 45.100 -0.175 0.000 0.869 37 G HN 0.917 nan 8.290 nan 0.000 0.540 38 E N -0.469 119.533 120.200 -0.330 0.000 2.349 38 E HA 0.598 4.948 4.350 0.000 0.000 0.262 38 E C -1.192 175.084 176.600 -0.540 0.000 1.088 38 E CA -0.419 55.809 56.400 -0.286 0.000 0.899 38 E CB 0.873 30.465 29.700 -0.180 0.000 1.044 38 E HN 0.418 nan 8.360 nan 0.000 0.420 39 Y N 0.658 120.748 120.300 -0.350 0.000 2.479 39 Y HA 0.118 4.668 4.550 0.000 0.000 0.338 39 Y C 0.078 175.833 175.900 -0.242 0.000 1.055 39 Y CA -0.749 57.092 58.100 -0.431 0.000 1.023 39 Y CB 1.696 39.736 38.460 -0.699 0.000 1.287 39 Y HN 0.563 nan 8.280 nan 0.000 0.447 40 D N 0.898 121.282 120.400 -0.028 0.000 2.433 40 D HA 0.045 4.685 4.640 0.000 0.000 0.211 40 D C -0.049 176.330 176.300 0.130 0.000 1.114 40 D CA 0.300 54.341 54.000 0.068 0.000 0.837 40 D CB 0.372 41.222 40.800 0.083 0.000 0.984 40 D HN 0.256 nan 8.370 nan 0.000 0.505 41 F N 0.963 120.971 119.950 0.096 0.000 2.631 41 F HA 0.722 5.249 4.527 0.000 0.000 0.328 41 F C -0.896 174.879 175.800 -0.043 0.000 1.067 41 F CA -1.523 56.487 58.000 0.017 0.000 0.969 41 F CB 1.416 40.401 39.000 -0.025 0.000 1.332 41 F HN -0.145 nan 8.300 nan 0.000 0.490 42 R N 2.693 123.348 120.500 0.258 0.000 2.605 42 R HA 0.519 4.859 4.340 0.000 0.000 0.291 42 R C -1.683 174.627 176.300 0.018 0.000 1.226 42 R CA -0.648 55.449 56.100 -0.006 0.000 0.981 42 R CB 0.652 30.946 30.300 -0.009 0.000 1.215 42 R HN 0.838 nan 8.270 nan 0.000 0.428 43 I N 3.831 124.317 120.570 -0.139 0.000 2.932 43 I HA -0.083 4.087 4.170 0.000 0.000 0.295 43 I C 0.477 176.626 176.117 0.053 0.000 1.227 43 I CA 0.375 61.646 61.300 -0.048 0.000 1.429 43 I CB 0.284 38.281 38.000 -0.006 0.000 1.339 43 I HN 0.505 nan 8.210 nan 0.000 0.589 44 L N 6.561 127.825 121.223 0.068 0.000 2.335 44 L HA 0.329 4.669 4.340 0.000 0.000 0.268 44 L C -1.655 175.291 176.870 0.126 0.000 1.016 44 L CA -1.510 53.379 54.840 0.082 0.000 0.805 44 L CB 0.960 43.045 42.059 0.042 0.000 1.311 44 L HN 0.308 nan 8.230 nan 0.000 0.456 45 P HA -0.166 nan 4.420 nan 0.000 0.215 45 P C 0.588 177.928 177.300 0.068 0.000 1.153 45 P CA 1.257 64.419 63.100 0.103 0.000 0.853 45 P CB 0.012 31.756 31.700 0.073 0.000 0.788 46 D N -1.764 118.664 120.400 0.048 0.000 2.350 46 D HA -0.129 4.511 4.640 0.000 0.000 0.216 46 D C -0.327 175.988 176.300 0.025 0.000 0.968 46 D CA 0.410 54.428 54.000 0.030 0.000 0.894 46 D CB -1.063 39.749 40.800 0.020 0.000 0.909 46 D HN 0.076 nan 8.370 nan 0.000 0.520 47 D N -0.162 120.263 120.400 0.043 0.000 3.187 47 D HA -0.132 4.508 4.640 0.000 0.000 0.244 47 D C -0.331 175.964 176.300 -0.008 0.000 1.114 47 D CA 1.064 55.088 54.000 0.039 0.000 0.920 47 D CB -1.633 39.188 40.800 0.034 0.000 0.970 47 D HN 0.512 nan 8.370 nan 0.000 0.418 48 S N -0.359 115.325 115.700 -0.025 0.000 2.971 48 S HA 0.718 5.188 4.470 0.000 0.000 0.320 48 S C -0.293 174.232 174.600 -0.125 0.000 1.111 48 S CA -1.005 57.153 58.200 -0.070 0.000 0.870 48 S CB 2.423 65.597 63.200 -0.043 0.000 1.331 48 S HN 0.155 nan 8.310 nan 0.000 0.635 49 K N 1.153 121.463 120.400 -0.150 0.000 2.521 49 K HA 0.367 4.687 4.320 0.000 0.000 0.248 49 K C -1.073 175.505 176.600 -0.037 0.000 0.978 49 K CA -0.191 55.977 56.287 -0.198 0.000 0.947 49 K CB 1.633 33.901 32.500 -0.387 0.000 1.165 49 K HN 0.574 nan 8.250 nan 0.000 0.445 50 Q N 2.800 122.620 119.800 0.033 0.000 2.241 50 Q HA 0.189 4.529 4.340 0.000 0.000 0.254 50 Q C -0.795 175.264 176.000 0.098 0.000 0.917 50 Q CA -0.771 55.062 55.803 0.049 0.000 0.919 50 Q CB 0.912 29.671 28.738 0.035 0.000 1.237 50 Q HN 0.180 nan 8.270 nan 0.000 0.434 51 K N 1.001 121.446 120.400 0.076 0.000 2.440 51 K HA 0.285 4.605 4.320 0.000 0.000 0.270 51 K C -0.927 175.715 176.600 0.069 0.000 0.980 51 K CA 0.147 56.484 56.287 0.084 0.000 0.953 51 K CB 0.781 33.314 32.500 0.054 0.000 0.925 51 K HN 0.392 nan 8.250 nan 0.000 0.497 52 V N 0.192 120.148 119.914 0.071 0.000 3.225 52 V HA 0.455 4.575 4.120 0.000 0.000 0.293 52 V C -0.937 175.191 176.094 0.057 0.000 1.405 52 V CA -1.413 60.914 62.300 0.045 0.000 1.038 52 V CB 2.016 33.860 31.823 0.034 0.000 1.123 52 V HN 0.911 nan 8.190 nan 0.000 0.447 53 A N 1.557 124.398 122.820 0.035 0.000 2.555 53 A HA 0.351 4.671 4.320 0.000 0.000 0.233 53 A C 0.429 178.073 177.584 0.101 0.000 1.060 53 A CA 0.173 52.239 52.037 0.048 0.000 0.759 53 A CB -0.251 18.762 19.000 0.022 0.000 0.995 53 A HN 0.808 nan 8.150 nan 0.000 0.506 54 R N 2.029 122.572 120.500 0.072 0.000 3.097 54 R HA 0.031 4.371 4.340 0.000 0.000 0.212 54 R C 0.275 176.628 176.300 0.088 0.000 1.651 54 R CA 0.465 56.600 56.100 0.059 0.000 1.134 54 R CB -0.785 29.531 30.300 0.026 0.000 1.241 54 R HN 0.783 nan 8.270 nan 0.000 0.640 55 H N 1.453 120.510 119.070 -0.022 0.000 2.459 55 H HA 0.223 4.779 4.556 0.000 0.000 0.332 55 H C -0.411 174.904 175.328 -0.021 0.000 1.094 55 H CA -1.300 54.727 56.048 -0.037 0.000 1.224 55 H CB 1.081 30.803 29.762 -0.066 0.000 1.449 55 H HN 0.230 nan 8.280 nan 0.000 0.484 56 I N 3.937 124.410 120.570 -0.162 0.000 2.471 56 I HA 0.171 4.341 4.170 0.000 0.000 0.286 56 I C -0.180 175.742 176.117 -0.324 0.000 1.079 56 I CA 0.089 61.249 61.300 -0.233 0.000 1.398 56 I CB 0.062 37.932 38.000 -0.217 0.000 1.403 56 I HN 0.652 nan 8.210 nan 0.000 0.530 57 R N 4.563 124.906 120.500 -0.262 0.000 2.810 57 R HA 0.832 5.172 4.340 0.000 0.000 0.245 57 R C -0.501 175.629 176.300 -0.283 0.000 1.168 57 R CA -1.061 54.842 56.100 -0.329 0.000 1.096 57 R CB 1.430 31.424 30.300 -0.510 0.000 1.259 57 R HN 0.802 nan 8.270 nan 0.000 0.518 58 G N -0.540 108.058 108.800 -0.337 0.000 2.744 58 G HA2 0.176 4.136 3.960 0.000 0.000 0.286 58 G HA3 0.176 4.136 3.960 0.000 0.000 0.286 58 G C -0.750 174.012 174.900 -0.230 0.000 1.497 58 G CA -0.439 44.484 45.100 -0.296 0.000 1.070 58 G HN 0.682 nan 8.290 nan 0.000 0.539 59 c N 4.940 123.464 118.600 -0.125 0.000 2.980 59 c HA 0.161 4.731 4.570 0.000 0.000 0.486 59 c C 2.358 176.407 174.090 -0.067 0.000 1.258 59 c CA 0.200 56.480 56.329 -0.081 0.000 1.481 59 c CB -2.360 40.140 42.510 -0.016 0.000 1.742 59 c HN 0.731 nan 8.230 nan 0.000 0.617 60 V N -0.062 119.792 119.914 -0.099 0.000 2.594 60 V HA -0.147 3.973 4.120 0.000 0.000 0.253 60 V C 2.211 178.301 176.094 -0.008 0.000 1.069 60 V CA 2.285 64.559 62.300 -0.043 0.000 1.082 60 V CB -1.651 30.152 31.823 -0.033 0.000 0.680 60 V HN 0.723 nan 8.190 nan 0.000 0.469 61 c N 0.442 119.030 118.600 -0.020 0.000 2.388 61 c HA -0.096 4.474 4.570 0.000 0.000 0.299 61 c C 2.458 176.565 174.090 0.028 0.000 1.390 61 c CA 1.735 58.070 56.329 0.011 0.000 1.808 61 c CB -1.787 40.728 42.510 0.010 0.000 1.831 61 c HN 0.640 nan 8.230 nan 0.000 0.548 62 K N -0.327 120.085 120.400 0.020 0.000 2.372 62 K HA 0.277 4.597 4.320 0.000 0.000 0.200 62 K C 0.923 177.540 176.600 0.028 0.000 1.022 62 K CA 0.225 56.529 56.287 0.027 0.000 1.125 62 K CB 0.253 32.767 32.500 0.024 0.000 0.855 62 K HN 0.486 nan 8.250 nan 0.000 0.524 63 L N -0.221 121.020 121.223 0.030 0.000 2.920 63 L HA 0.265 4.605 4.340 0.000 0.000 0.257 63 L C -0.236 176.658 176.870 0.041 0.000 1.150 63 L CA -0.107 54.754 54.840 0.035 0.000 0.959 63 L CB 0.663 42.744 42.059 0.037 0.000 1.321 63 L HN -0.119 nan 8.230 nan 0.000 0.555 64 K N 1.059 121.484 120.400 0.043 0.000 2.584 64 K HA 0.258 4.578 4.320 0.000 0.000 0.260 64 K C -2.801 173.829 176.600 0.050 0.000 0.949 64 K CA -1.141 55.173 56.287 0.046 0.000 0.888 64 K CB 2.265 34.793 32.500 0.047 0.000 1.330 64 K HN -0.344 nan 8.250 nan 0.000 0.432 65 P HA -0.029 nan 4.420 nan 0.000 0.264 65 P C -0.218 177.123 177.300 0.069 0.000 1.173 65 P CA -0.031 63.114 63.100 0.074 0.000 0.761 65 P CB 0.548 32.298 31.700 0.084 0.000 0.794 66 c N 1.978 120.630 118.600 0.087 0.000 2.668 66 c HA 0.620 5.190 4.570 0.000 0.000 0.355 66 c C 0.031 174.191 174.090 0.118 0.000 1.277 66 c CA -0.318 56.056 56.329 0.076 0.000 1.787 66 c CB 1.907 44.454 42.510 0.061 0.000 2.233 66 c HN 0.423 nan 8.230 nan 0.000 0.495 67 V N 2.534 122.508 119.914 0.100 0.000 2.516 67 V HA 0.340 4.460 4.120 0.000 0.000 0.271 67 V C -0.039 176.177 176.094 0.204 0.000 0.992 67 V CA -0.539 61.866 62.300 0.175 0.000 0.857 67 V CB 0.560 32.450 31.823 0.110 0.000 1.047 67 V HN 0.772 nan 8.190 nan 0.000 0.455 68 R N 2.729 123.360 120.500 0.218 0.000 2.561 68 R HA 0.129 4.469 4.340 0.000 0.000 0.347 68 R C -1.052 175.407 176.300 0.264 0.000 0.916 68 R CA 0.413 56.568 56.100 0.093 0.000 1.063 68 R CB -0.076 30.049 30.300 -0.292 0.000 0.916 68 R HN 0.466 nan 8.270 nan 0.000 0.410 69 F N 1.445 121.387 119.950 -0.013 0.000 2.458 69 F HA 0.196 4.723 4.527 0.000 0.000 0.330 69 F C 1.173 176.951 175.800 -0.036 0.000 1.082 69 F CA -1.294 56.705 58.000 -0.001 0.000 0.995 69 F CB 1.379 40.425 39.000 0.076 0.000 1.170 69 F HN 0.466 nan 8.300 nan 0.000 0.478 70 c N 0.039 118.589 118.600 -0.084 0.000 2.492 70 c HA 0.143 4.713 4.570 0.000 0.000 0.279 70 c C 0.792 174.873 174.090 -0.015 0.000 1.335 70 c CA -0.296 55.976 56.329 -0.094 0.000 1.734 70 c CB -1.040 41.333 42.510 -0.227 0.000 2.027 70 c HN 0.709 nan 8.230 nan 0.000 0.496 71 c N -1.428 117.161 118.600 -0.017 0.000 3.119 71 c HA 0.550 5.120 4.570 0.000 0.000 0.359 71 c C -2.266 171.898 174.090 0.123 0.000 1.486 71 c CA -1.265 55.069 56.329 0.008 0.000 1.556 71 c CB 0.323 42.811 42.510 -0.037 0.000 2.063 71 c HN 0.122 nan 8.230 nan 0.000 0.454 72 P HA -0.027 nan 4.420 nan 0.000 0.287 72 P C 0.683 178.182 177.300 0.331 0.000 1.282 72 P CA 0.491 63.520 63.100 -0.117 0.000 0.804 72 P CB 0.087 31.424 31.700 -0.605 0.000 1.323 73 H N -0.496 118.680 119.070 0.176 0.000 2.595 73 H HA 0.055 4.611 4.556 0.000 0.000 0.265 73 H C 0.536 176.163 175.328 0.498 0.000 0.953 73 H CA 0.952 57.286 56.048 0.477 0.000 1.197 73 H CB -0.534 29.428 29.762 0.334 0.000 1.438 73 H HN 0.299 nan 8.280 nan 0.000 0.531 74 D N 0.023 120.289 120.400 -0.222 0.000 2.379 74 D HA -0.030 4.610 4.640 0.000 0.000 0.208 74 D C -0.220 176.097 176.300 0.028 0.000 1.065 74 D CA -0.328 53.530 54.000 -0.236 0.000 0.848 74 D CB -0.481 40.125 40.800 -0.323 0.000 0.949 74 D HN 0.257 nan 8.370 nan 0.000 0.509 75 H N 1.051 120.114 119.070 -0.012 0.000 2.683 75 H HA 0.401 4.957 4.556 0.000 0.000 0.339 75 H C -0.221 175.132 175.328 0.041 0.000 1.081 75 H CA -0.367 55.681 56.048 -0.000 0.000 1.432 75 H CB 1.511 31.279 29.762 0.010 0.000 1.462 75 H HN 0.094 nan 8.280 nan 0.000 0.557 76 I N 3.734 124.364 120.570 0.099 0.000 2.378 76 I HA 0.204 4.374 4.170 0.000 0.000 0.291 76 I C -0.298 175.881 176.117 0.102 0.000 0.992 76 I CA -1.125 60.235 61.300 0.101 0.000 1.154 76 I CB 0.661 38.705 38.000 0.075 0.000 1.315 76 I HN 0.522 nan 8.210 nan 0.000 0.448 77 M N 7.988 127.606 119.600 0.029 0.000 2.249 77 M HA 0.120 4.600 4.480 0.000 0.000 0.340 77 M C -0.632 175.687 176.300 0.032 0.000 1.166 77 M CA 0.929 56.228 55.300 -0.001 0.000 1.115 77 M CB 0.180 32.722 32.600 -0.096 0.000 1.606 77 M HN 0.515 nan 8.290 nan 0.000 0.448 78 D N 4.108 124.522 120.400 0.023 0.000 2.330 78 D HA 0.147 4.787 4.640 0.000 0.000 0.249 78 D C -0.929 175.366 176.300 -0.008 0.000 1.306 78 D CA -0.001 53.980 54.000 -0.031 0.000 0.956 78 D CB 0.081 40.786 40.800 -0.157 0.000 1.261 78 D HN 0.832 nan 8.370 nan 0.000 0.544 79 N N 2.830 121.567 118.700 0.062 0.000 2.756 79 N HA -0.202 4.538 4.740 0.000 0.000 0.248 79 N C 0.922 176.484 175.510 0.087 0.000 1.062 79 N CA 1.885 54.985 53.050 0.083 0.000 0.696 79 N CB -1.163 37.333 38.487 0.015 0.000 0.946 79 N HN 0.785 nan 8.380 nan 0.000 0.548 80 G N -2.260 106.630 108.800 0.150 0.000 2.196 80 G HA2 -0.290 3.670 3.960 0.000 0.000 0.268 80 G HA3 -0.290 3.670 3.960 0.000 0.000 0.268 80 G C 0.075 174.997 174.900 0.036 0.000 0.975 80 G CA 0.527 45.692 45.100 0.108 0.000 0.648 80 G HN 0.852 nan 8.290 nan 0.000 0.538 81 V N 1.010 120.940 119.914 0.027 0.000 2.370 81 V HA 0.398 4.518 4.120 0.000 0.000 0.283 81 V C 1.128 177.256 176.094 0.058 0.000 1.023 81 V CA -0.886 61.430 62.300 0.027 0.000 0.857 81 V CB 1.464 33.288 31.823 0.002 0.000 0.985 81 V HN 0.375 nan 8.190 nan 0.000 0.443 82 c N 5.955 124.605 118.600 0.084 0.000 2.638 82 c HA 0.201 4.771 4.570 0.000 0.000 0.410 82 c C -0.032 174.207 174.090 0.249 0.000 1.404 82 c CA -0.043 56.379 56.329 0.154 0.000 1.651 82 c CB -1.498 41.111 42.510 0.165 0.000 2.495 82 c HN 0.735 nan 8.230 nan 0.000 0.606 83 Y N 2.331 122.653 120.300 0.037 0.000 2.376 83 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 83 Y C -0.111 175.670 175.900 -0.199 0.000 0.965 83 Y CA -1.193 56.879 58.100 -0.047 0.000 1.078 83 Y CB 1.319 39.752 38.460 -0.045 0.000 1.193 83 Y HN 0.726 nan 8.280 nan 0.000 0.452 84 D N 3.372 123.402 120.400 -0.618 0.000 2.683 84 D HA 0.166 4.806 4.640 0.000 0.000 0.309 84 D C -0.843 175.038 176.300 -0.698 0.000 1.238 84 D CA 0.032 53.542 54.000 -0.818 0.000 0.936 84 D CB -0.281 39.973 40.800 -0.911 0.000 1.001 84 D HN 0.492 nan 8.370 nan 0.000 0.505 85 N N 1.640 119.895 118.700 -0.742 0.000 2.536 85 N HA 0.157 4.897 4.740 0.000 0.000 0.286 85 N C -0.953 174.382 175.510 -0.293 0.000 1.577 85 N CA -0.302 52.410 53.050 -0.562 0.000 0.883 85 N CB 0.237 38.237 38.487 -0.812 0.000 1.390 85 N HN 0.228 nan 8.380 nan 0.000 0.491 86 M N 1.618 121.073 119.600 -0.241 0.000 2.143 86 M HA 0.164 4.645 4.480 0.000 0.000 0.348 86 M C 0.498 176.725 176.300 -0.121 0.000 1.375 86 M CA -0.203 55.009 55.300 -0.147 0.000 1.124 86 M CB 0.770 33.280 32.600 -0.151 0.000 1.669 86 M HN 0.345 nan 8.290 nan 0.000 0.469 87 S N 1.999 117.648 115.700 -0.085 0.000 2.600 87 S HA 0.098 4.569 4.470 0.000 0.000 0.265 87 S C 0.765 175.331 174.600 -0.056 0.000 1.325 87 S CA -0.625 57.536 58.200 -0.065 0.000 1.002 87 S CB 0.882 64.056 63.200 -0.044 0.000 0.921 87 S HN 0.659 nan 8.310 nan 0.000 0.554 88 D N 0.492 120.866 120.400 -0.043 0.000 2.228 88 D HA -0.159 4.481 4.640 0.000 0.000 0.203 88 D C 1.621 177.906 176.300 -0.025 0.000 0.988 88 D CA 1.535 55.517 54.000 -0.032 0.000 0.864 88 D CB -0.076 40.711 40.800 -0.022 0.000 0.928 88 D HN 0.857 nan 8.370 nan 0.000 0.469 89 E N 1.038 121.223 120.200 -0.025 0.000 2.028 89 E HA -0.156 4.194 4.350 0.000 0.000 0.190 89 E C 1.771 178.357 176.600 -0.024 0.000 0.984 89 E CA 0.661 57.050 56.400 -0.018 0.000 0.800 89 E CB 0.196 29.888 29.700 -0.014 0.000 0.758 89 E HN 0.225 nan 8.360 nan 0.000 0.448 90 E N 0.759 120.937 120.200 -0.035 0.000 2.058 90 E HA -0.208 4.142 4.350 0.000 0.000 0.194 90 E C 2.305 178.862 176.600 -0.072 0.000 0.997 90 E CA 1.334 57.705 56.400 -0.048 0.000 0.801 90 E CB -0.166 29.502 29.700 -0.053 0.000 0.746 90 E HN 0.324 nan 8.360 nan 0.000 0.450 91 L N 0.393 121.567 121.223 -0.081 0.000 2.131 91 L HA -0.143 4.197 4.340 0.000 0.000 0.210 91 L C 2.286 179.133 176.870 -0.039 0.000 1.092 91 L CA 0.837 55.622 54.840 -0.091 0.000 0.759 91 L CB -0.375 41.640 42.059 -0.072 0.000 0.903 91 L HN 0.139 nan 8.230 nan 0.000 0.435 92 A N -0.797 122.012 122.820 -0.018 0.000 2.259 92 A HA -0.001 4.319 4.320 0.000 0.000 0.208 92 A C 1.291 178.882 177.584 0.013 0.000 1.201 92 A CA 0.489 52.532 52.037 0.009 0.000 0.824 92 A CB -0.185 18.820 19.000 0.009 0.000 0.838 92 A HN 0.446 nan 8.150 nan 0.000 0.485 93 E N -0.189 120.007 120.200 -0.006 0.000 2.968 93 E HA 0.202 4.552 4.350 0.000 0.000 0.202 93 E C -0.536 176.058 176.600 -0.010 0.000 0.979 93 E CA -0.187 56.214 56.400 0.000 0.000 1.192 93 E CB 0.659 30.356 29.700 -0.005 0.000 1.059 93 E HN 0.614 nan 8.360 nan 0.000 0.470 94 L N -0.635 120.573 121.223 -0.025 0.000 2.324 94 L HA 0.550 4.890 4.340 0.000 0.000 0.274 94 L C -0.240 176.639 176.870 0.015 0.000 1.012 94 L CA -0.864 53.942 54.840 -0.057 0.000 0.859 94 L CB 1.044 42.965 42.059 -0.230 0.000 1.224 94 L HN -0.157 nan 8.230 nan 0.000 0.429 95 D N 7.288 127.728 120.400 0.066 0.000 2.899 95 D HA -0.040 4.600 4.640 0.000 0.000 0.254 95 D C -1.452 174.959 176.300 0.185 0.000 1.320 95 D CA -0.657 53.444 54.000 0.169 0.000 0.929 95 D CB 1.160 42.024 40.800 0.106 0.000 1.148 95 D HN 0.521 nan 8.370 nan 0.000 0.571 96 P HA 0.036 nan 4.420 nan 0.000 0.249 96 P C -0.329 176.956 177.300 -0.025 0.000 1.229 96 P CA -0.076 63.066 63.100 0.070 0.000 0.788 96 P CB -0.017 31.641 31.700 -0.069 0.000 1.072 97 F N 0.488 120.504 119.950 0.109 0.000 2.420 97 F HA 0.405 4.932 4.527 0.000 0.000 0.342 97 F C 0.830 176.693 175.800 0.105 0.000 1.113 97 F CA -1.145 56.924 58.000 0.116 0.000 1.059 97 F CB 0.820 39.878 39.000 0.097 0.000 1.128 97 F HN -0.314 nan 8.300 nan 0.000 0.475 98 L N 3.057 124.453 121.223 0.288 0.000 2.334 98 L HA 0.488 4.828 4.340 0.000 0.000 0.270 98 L C -0.306 176.672 176.870 0.181 0.000 1.018 98 L CA -0.995 53.978 54.840 0.222 0.000 0.811 98 L CB 1.204 43.407 42.059 0.241 0.000 1.271 98 L HN 0.489 nan 8.230 nan 0.000 0.443 99 N N 1.707 120.471 118.700 0.108 0.000 2.422 99 N HA 0.379 5.119 4.740 0.000 0.000 0.266 99 N C -0.904 174.629 175.510 0.038 0.000 1.007 99 N CA -0.221 52.859 53.050 0.050 0.000 0.941 99 N CB 2.111 40.577 38.487 -0.035 0.000 1.115 99 N HN 0.350 nan 8.380 nan 0.000 0.492 100 V N 0.235 120.186 119.914 0.063 0.000 2.540 100 V HA 0.567 4.687 4.120 0.000 0.000 0.302 100 V C -0.026 176.098 176.094 0.051 0.000 1.035 100 V CA -0.555 61.781 62.300 0.060 0.000 0.873 100 V CB 1.679 33.579 31.823 0.129 0.000 0.992 100 V HN 0.500 nan 8.190 nan 0.000 0.428 101 T N 7.856 122.415 114.554 0.008 0.000 2.723 101 T HA 0.518 4.868 4.350 0.000 0.000 0.297 101 T C 0.285 175.152 174.700 0.279 0.000 0.925 101 T CA -0.100 62.056 62.100 0.093 0.000 1.030 101 T CB 0.171 69.024 68.868 -0.025 0.000 0.905 101 T HN 0.663 nan 8.240 nan 0.000 0.502 102 L N 2.286 123.625 121.223 0.193 0.000 2.475 102 L HA 0.213 4.553 4.340 0.000 0.000 0.250 102 L C 1.824 178.799 176.870 0.174 0.000 1.224 102 L CA -0.753 54.191 54.840 0.174 0.000 0.821 102 L CB 0.272 42.400 42.059 0.114 0.000 1.141 102 L HN 0.538 nan 8.230 nan 0.000 0.494 103 D N 0.806 121.270 120.400 0.106 0.000 2.133 103 D HA -0.198 4.442 4.640 0.000 0.000 0.195 103 D C 1.300 177.633 176.300 0.056 0.000 0.997 103 D CA 2.041 56.074 54.000 0.054 0.000 0.840 103 D CB -0.227 40.590 40.800 0.028 0.000 0.947 103 D HN 0.757 nan 8.370 nan 0.000 0.452 104 D N -0.827 119.611 120.400 0.064 0.000 2.378 104 D HA 0.085 4.725 4.640 0.000 0.000 0.227 104 D C 1.469 177.811 176.300 0.070 0.000 1.012 104 D CA 0.885 54.918 54.000 0.055 0.000 0.905 104 D CB -0.207 40.622 40.800 0.047 0.000 0.895 104 D HN 0.239 nan 8.370 nan 0.000 0.532 105 G N -0.332 108.531 108.800 0.105 0.000 2.179 105 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 105 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 105 G C 0.441 175.401 174.900 0.100 0.000 0.977 105 G CA 0.486 45.660 45.100 0.124 0.000 0.641 105 G HN 0.864 nan 8.290 nan 0.000 0.533 106 S N -1.065 114.684 115.700 0.083 0.000 2.713 106 S HA 0.805 5.275 4.470 0.000 0.000 0.283 106 S C -0.062 174.574 174.600 0.060 0.000 1.161 106 S CA -0.353 57.883 58.200 0.060 0.000 0.999 106 S CB 2.743 65.972 63.200 0.048 0.000 1.039 106 S HN 0.951 nan 8.310 nan 0.000 0.548 107 V N 1.568 121.504 119.914 0.038 0.000 2.435 107 V HA 0.710 4.830 4.120 0.000 0.000 0.290 107 V C 0.069 176.185 176.094 0.038 0.000 1.030 107 V CA -0.483 61.834 62.300 0.029 0.000 0.881 107 V CB 1.415 33.236 31.823 -0.003 0.000 0.983 107 V HN 0.997 nan 8.190 nan 0.000 0.445 108 S N 4.360 120.093 115.700 0.055 0.000 2.521 108 S HA 0.572 5.043 4.470 0.000 0.000 0.295 108 S C -0.475 174.181 174.600 0.095 0.000 1.098 108 S CA -0.850 57.392 58.200 0.070 0.000 0.999 108 S CB 1.310 64.557 63.200 0.080 0.000 1.034 108 S HN 0.781 nan 8.310 nan 0.000 0.483 109 R N 3.286 123.851 120.500 0.108 0.000 2.347 109 R HA 0.370 4.710 4.340 0.000 0.000 0.304 109 R C -0.688 175.776 176.300 0.274 0.000 1.072 109 R CA -0.248 55.957 56.100 0.175 0.000 0.980 109 R CB 0.303 30.672 30.300 0.115 0.000 0.986 109 R HN 0.534 nan 8.270 nan 0.000 0.448 110 R N 3.257 123.943 120.500 0.309 0.000 2.532 110 R HA 0.122 4.462 4.340 0.000 0.000 0.297 110 R C -0.921 175.489 176.300 0.183 0.000 0.984 110 R CA -1.145 55.108 56.100 0.256 0.000 0.884 110 R CB 1.348 31.751 30.300 0.171 0.000 1.182 110 R HN 0.702 nan 8.270 nan 0.000 0.442 111 H N 2.429 121.456 119.070 -0.071 0.000 3.094 111 H HA -0.091 4.465 4.556 0.000 0.000 0.320 111 H C 1.204 176.441 175.328 -0.151 0.000 1.000 111 H CA 0.512 56.328 56.048 -0.387 0.000 1.413 111 H CB 0.390 29.923 29.762 -0.383 0.000 1.405 111 H HN 0.633 nan 8.280 nan 0.000 0.586 112 F N 3.373 123.071 119.950 -0.420 0.000 2.171 112 F HA -0.049 4.478 4.527 0.000 0.000 0.300 112 F C 1.903 177.642 175.800 -0.102 0.000 1.090 112 F CA 1.412 59.317 58.000 -0.158 0.000 1.293 112 F CB -0.010 38.949 39.000 -0.068 0.000 1.013 112 F HN 0.424 nan 8.300 nan 0.000 0.486 113 K N -0.457 119.267 120.400 -1.127 0.000 2.367 113 K HA 0.086 4.406 4.320 0.000 0.000 0.195 113 K C 1.148 177.592 176.600 -0.260 0.000 1.060 113 K CA 0.279 56.120 56.287 -0.744 0.000 1.022 113 K CB 0.102 31.947 32.500 -1.092 0.000 0.894 113 K HN 0.164 nan 8.250 nan 0.000 0.540 114 N N 1.166 119.846 118.700 -0.034 0.000 2.428 114 N HA -0.036 4.705 4.740 0.000 0.000 0.181 114 N C 0.750 176.197 175.510 -0.105 0.000 1.028 114 N CA 0.903 53.842 53.050 -0.184 0.000 0.877 114 N CB 0.243 38.451 38.487 -0.466 0.000 1.064 114 N HN 0.237 nan 8.380 nan 0.000 0.434 115 E N 0.382 120.562 120.200 -0.033 0.000 2.481 115 E HA 0.144 4.494 4.350 0.000 0.000 0.195 115 E C 0.278 176.882 176.600 0.007 0.000 1.047 115 E CA 0.331 56.732 56.400 0.002 0.000 0.867 115 E CB 0.521 30.253 29.700 0.054 0.000 0.858 115 E HN 0.251 nan 8.360 nan 0.000 0.513 116 L N -0.031 121.181 121.223 -0.018 0.000 2.194 116 L HA 0.540 4.880 4.340 0.000 0.000 0.248 116 L C -0.337 176.507 176.870 -0.043 0.000 1.071 116 L CA -1.187 53.648 54.840 -0.009 0.000 0.901 116 L CB 1.506 43.575 42.059 0.016 0.000 1.497 116 L HN -0.097 nan 8.230 nan 0.000 0.442 117 I N 1.334 121.892 120.570 -0.021 0.000 2.382 117 I HA 0.223 4.393 4.170 0.000 0.000 0.285 117 I C -0.525 175.564 176.117 -0.045 0.000 1.007 117 I CA -0.667 60.622 61.300 -0.019 0.000 1.142 117 I CB 1.943 39.963 38.000 0.035 0.000 1.289 117 I HN 0.138 nan 8.210 nan 0.000 0.453 118 V N 7.295 127.157 119.914 -0.088 0.000 2.397 118 V HA 0.060 4.180 4.120 0.000 0.000 0.262 118 V C 0.339 176.454 176.094 0.035 0.000 1.047 118 V CA -0.175 62.037 62.300 -0.146 0.000 1.003 118 V CB 0.202 31.886 31.823 -0.232 0.000 1.037 118 V HN 0.685 nan 8.190 nan 0.000 0.480 119 Q N 5.885 125.682 119.800 -0.005 0.000 2.296 119 Q HA 0.243 4.583 4.340 0.000 0.000 0.257 119 Q C 0.361 176.409 176.000 0.081 0.000 0.942 119 Q CA -0.337 55.438 55.803 -0.046 0.000 0.939 119 Q CB 1.323 29.993 28.738 -0.113 0.000 1.198 119 Q HN 0.976 nan 8.270 nan 0.000 0.429 120 W N 2.715 123.994 121.300 -0.036 0.000 2.741 120 W HA 0.116 4.776 4.660 0.000 0.000 0.317 120 W C 0.171 176.650 176.519 -0.067 0.000 1.029 120 W CA 0.084 57.428 57.345 -0.002 0.000 1.511 120 W CB 0.027 29.499 29.460 0.021 0.000 1.025 120 W HN 0.604 nan 8.180 nan 0.000 0.554 121 D N 2.026 122.020 120.400 -0.677 0.000 2.349 121 D HA 0.046 4.686 4.640 0.000 0.000 0.224 121 D C 0.511 176.595 176.300 -0.360 0.000 1.029 121 D CA 0.170 53.826 54.000 -0.574 0.000 0.879 121 D CB -0.522 39.754 40.800 -0.874 0.000 0.906 121 D HN 0.101 nan 8.370 nan 0.000 0.528 122 L N 1.911 122.925 121.223 -0.348 0.000 2.416 122 L HA 0.252 4.592 4.340 0.000 0.000 0.272 122 L C -1.724 175.013 176.870 -0.221 0.000 1.161 122 L CA -1.766 52.827 54.840 -0.412 0.000 0.845 122 L CB 0.116 41.891 42.059 -0.474 0.000 1.119 122 L HN -0.101 nan 8.230 nan 0.000 0.464 123 P HA -0.035 nan 4.420 nan 0.000 0.266 123 P C -0.285 177.046 177.300 0.051 0.000 1.195 123 P CA -0.533 62.551 63.100 -0.026 0.000 0.768 123 P CB 0.691 32.409 31.700 0.030 0.000 0.838 124 M N 5.962 125.586 119.600 0.040 0.000 2.245 124 M HA 0.002 4.482 4.480 0.000 0.000 0.335 124 M C -1.414 174.930 176.300 0.073 0.000 1.155 124 M CA -1.065 54.258 55.300 0.037 0.000 1.055 124 M CB -0.103 32.511 32.600 0.023 0.000 1.670 124 M HN 0.265 nan 8.290 nan 0.000 0.447 125 P HA 0.049 nan 4.420 nan 0.000 0.230 125 P C -0.707 176.613 177.300 0.033 0.000 1.158 125 P CA 0.607 63.735 63.100 0.046 0.000 0.769 125 P CB -0.390 31.304 31.700 -0.010 0.000 0.807 126 c N -3.483 115.135 118.600 0.030 0.000 2.885 126 c HA 0.345 4.915 4.570 0.000 0.000 0.343 126 c C -1.247 172.860 174.090 0.030 0.000 1.168 126 c CA -1.594 54.754 56.329 0.032 0.000 1.106 126 c CB -0.256 42.272 42.510 0.031 0.000 1.362 126 c HN 0.150 nan 8.230 nan 0.000 0.514 127 D N 0.525 120.945 120.400 0.032 0.000 2.302 127 D HA 0.496 5.136 4.640 0.000 0.000 0.248 127 D C 0.922 177.244 176.300 0.036 0.000 1.094 127 D CA 1.856 55.875 54.000 0.031 0.000 0.897 127 D CB 1.010 41.827 40.800 0.028 0.000 1.200 127 D HN 2.498 nan 8.370 nan 0.000 0.429 128 G N 3.279 112.102 108.800 0.038 0.000 2.502 128 G HA2 -0.201 3.759 3.960 0.000 0.000 0.273 128 G HA3 -0.201 3.759 3.960 0.000 0.000 0.273 128 G C -0.172 174.765 174.900 0.062 0.000 1.021 128 G CA 0.183 45.309 45.100 0.045 0.000 1.333 128 G HN 0.484 nan 8.290 nan 0.000 0.508 129 M N 0.871 120.511 119.600 0.067 0.000 2.423 129 M HA 0.670 5.150 4.480 0.000 0.000 0.335 129 M C 0.460 176.788 176.300 0.046 0.000 1.177 129 M CA -1.000 54.330 55.300 0.049 0.000 1.038 129 M CB 1.493 34.116 32.600 0.038 0.000 1.641 129 M HN 0.512 nan 8.290 nan 0.000 0.455 130 F N 1.875 121.771 119.950 -0.089 0.000 2.391 130 F HA 0.578 5.105 4.527 0.000 0.000 0.359 130 F C -0.386 175.215 175.800 -0.332 0.000 1.122 130 F CA -1.372 56.477 58.000 -0.251 0.000 1.120 130 F CB -0.136 38.727 39.000 -0.229 0.000 1.142 130 F HN 0.522 nan 8.300 nan 0.000 0.483 131 Y N 3.290 123.367 120.300 -0.372 0.000 2.220 131 Y HA 0.658 5.208 4.550 0.000 0.000 0.347 131 Y C -0.927 174.843 175.900 -0.217 0.000 1.311 131 Y CA -2.127 55.526 58.100 -0.744 0.000 1.593 131 Y CB 0.091 37.989 38.460 -0.938 0.000 1.419 131 Y HN 0.631 nan 8.280 nan 0.000 0.614 132 L N 0.781 122.146 121.223 0.236 0.000 2.354 132 L HA 0.378 4.718 4.340 0.000 0.000 0.264 132 L C -1.018 176.117 176.870 0.441 0.000 1.008 132 L CA -0.905 54.124 54.840 0.314 0.000 0.819 132 L CB 2.070 44.263 42.059 0.222 0.000 1.339 132 L HN 0.726 nan 8.230 nan 0.000 0.420 133 D N 0.990 121.621 120.400 0.385 0.000 2.405 133 D HA 0.096 4.736 4.640 0.000 0.000 0.264 133 D C 0.473 176.909 176.300 0.226 0.000 1.240 133 D CA -0.335 53.910 54.000 0.408 0.000 0.893 133 D CB 0.787 41.863 40.800 0.459 0.000 1.198 133 D HN 0.622 nan 8.370 nan 0.000 0.514 134 N N 2.449 121.260 118.700 0.186 0.000 2.314 134 N HA -0.261 4.479 4.740 0.000 0.000 0.191 134 N C 1.402 176.924 175.510 0.020 0.000 1.007 134 N CA 0.972 54.062 53.050 0.067 0.000 0.883 134 N CB -0.412 38.055 38.487 -0.033 0.000 0.969 134 N HN 0.360 nan 8.380 nan 0.000 0.441 135 R N -0.081 120.440 120.500 0.035 0.000 2.170 135 R HA -0.027 4.313 4.340 0.000 0.000 0.242 135 R C -0.158 176.155 176.300 0.022 0.000 1.145 135 R CA 0.951 57.061 56.100 0.015 0.000 0.984 135 R CB -0.306 30.013 30.300 0.031 0.000 0.869 135 R HN 0.390 nan 8.270 nan 0.000 0.455 136 E N 0.947 121.170 120.200 0.039 0.000 2.174 136 E HA -0.012 4.338 4.350 0.000 0.000 0.282 136 E C 0.655 177.256 176.600 0.001 0.000 0.992 136 E CA -0.111 56.298 56.400 0.016 0.000 0.803 136 E CB 1.282 30.991 29.700 0.015 0.000 1.090 136 E HN 0.320 nan 8.360 nan 0.000 0.396 137 E N 2.499 122.697 120.200 -0.004 0.000 2.208 137 E HA -0.349 4.002 4.350 0.000 0.000 0.202 137 E C 0.765 177.371 176.600 0.010 0.000 1.014 137 E CA 1.607 58.014 56.400 0.011 0.000 0.819 137 E CB -0.077 29.636 29.700 0.022 0.000 0.735 137 E HN 0.349 nan 8.360 nan 0.000 0.469 138 Q N 0.954 120.711 119.800 -0.073 0.000 2.123 138 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 138 Q C 1.038 176.975 176.000 -0.104 0.000 0.966 138 Q CA 1.582 57.249 55.803 -0.227 0.000 0.845 138 Q CB 0.026 28.436 28.738 -0.546 0.000 0.907 138 Q HN 0.289 nan 8.270 nan 0.000 0.439 139 D N 0.308 120.693 120.400 -0.025 0.000 2.324 139 D HA 0.015 4.655 4.640 0.000 0.000 0.235 139 D C -0.385 175.988 176.300 0.122 0.000 1.095 139 D CA 0.157 54.211 54.000 0.090 0.000 0.871 139 D CB 0.205 41.086 40.800 0.135 0.000 0.906 139 D HN -0.029 nan 8.370 nan 0.000 0.522 140 K N 0.880 121.293 120.400 0.022 0.000 2.355 140 K HA 0.206 4.527 4.320 0.000 0.000 0.270 140 K C -0.024 176.355 176.600 -0.369 0.000 1.003 140 K CA -0.068 56.121 56.287 -0.162 0.000 0.957 140 K CB 0.565 32.998 32.500 -0.112 0.000 0.939 140 K HN 0.197 nan 8.250 nan 0.000 0.482 141 Y N -2.727 117.145 120.300 -0.713 0.000 2.764 141 Y HA 0.487 5.037 4.550 0.000 0.000 0.331 141 Y C -1.135 174.255 175.900 -0.850 0.000 1.280 141 Y CA -1.090 56.478 58.100 -0.888 0.000 1.065 141 Y CB 1.280 39.434 38.460 -0.510 0.000 1.319 141 Y HN 0.310 nan 8.280 nan 0.000 0.453 142 T N 3.332 117.540 114.554 -0.578 0.000 2.965 142 T HA 0.434 4.784 4.350 0.000 0.000 0.306 142 T C -1.866 172.537 174.700 -0.495 0.000 0.991 142 T CA -0.341 61.445 62.100 -0.523 0.000 1.001 142 T CB 0.936 69.564 68.868 -0.400 0.000 0.984 142 T HN 0.766 nan 8.240 nan 0.000 0.446 143 L N 5.012 126.076 121.223 -0.265 0.000 2.262 143 L HA 0.674 5.014 4.340 0.000 0.000 0.288 143 L C -1.066 175.735 176.870 -0.116 0.000 1.035 143 L CA -0.463 54.309 54.840 -0.113 0.000 0.820 143 L CB -0.391 41.793 42.059 0.208 0.000 1.204 143 L HN 0.462 nan 8.230 nan 0.000 0.424 144 F N 2.387 122.393 119.950 0.094 0.000 2.378 144 F HA 0.229 4.756 4.527 0.000 0.000 0.319 144 F C 1.719 177.593 175.800 0.124 0.000 1.155 144 F CA 0.100 58.161 58.000 0.101 0.000 1.157 144 F CB 0.653 39.704 39.000 0.086 0.000 1.252 144 F HN 0.667 nan 8.300 nan 0.000 0.550 145 E N 0.927 121.327 120.200 0.333 0.000 2.110 145 E HA -0.255 4.095 4.350 0.000 0.000 0.193 145 E C 1.527 178.249 176.600 0.203 0.000 0.988 145 E CA 1.743 58.276 56.400 0.222 0.000 0.804 145 E CB -0.127 29.675 29.700 0.171 0.000 0.745 145 E HN 0.747 nan 8.360 nan 0.000 0.458 146 N N -0.652 118.166 118.700 0.198 0.000 2.573 146 N HA -0.013 4.727 4.740 0.000 0.000 0.187 146 N C 1.244 176.873 175.510 0.199 0.000 1.107 146 N CA 1.104 54.243 53.050 0.149 0.000 0.918 146 N CB 0.178 38.712 38.487 0.079 0.000 0.966 146 N HN 0.288 nan 8.380 nan 0.000 0.448 147 G N -1.866 107.104 108.800 0.284 0.000 2.176 147 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 147 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 147 G C 0.018 175.175 174.900 0.429 0.000 0.986 147 G CA 0.234 45.554 45.100 0.367 0.000 0.643 147 G HN 0.407 nan 8.290 nan 0.000 0.522 148 T N 1.699 116.473 114.554 0.365 0.000 2.750 148 T HA 0.378 4.728 4.350 0.000 0.000 0.286 148 T C -0.148 174.778 174.700 0.377 0.000 0.911 148 T CA 0.070 62.384 62.100 0.357 0.000 1.130 148 T CB 0.190 69.211 68.868 0.254 0.000 0.873 148 T HN 0.378 nan 8.240 nan 0.000 0.536 149 F N 6.152 126.140 119.950 0.063 0.000 2.421 149 F HA 0.499 5.026 4.527 0.000 0.000 0.358 149 F C -0.564 175.326 175.800 0.149 0.000 1.115 149 F CA -1.242 56.647 58.000 -0.185 0.000 1.160 149 F CB 0.199 38.631 39.000 -0.947 0.000 1.123 149 F HN 0.402 nan 8.300 nan 0.000 0.508 150 F N 7.534 127.171 119.950 -0.521 0.000 2.469 150 F HA 0.584 5.111 4.527 0.000 0.000 0.332 150 F C -0.816 174.809 175.800 -0.292 0.000 1.103 150 F CA -1.423 56.478 58.000 -0.164 0.000 0.979 150 F CB 1.097 40.137 39.000 0.067 0.000 1.137 150 F HN 0.479 nan 8.300 nan 0.000 0.463 151 R N 4.216 124.737 120.500 0.034 0.000 2.460 151 R HA 0.291 4.631 4.340 0.000 0.000 0.303 151 R C 0.704 176.842 176.300 -0.270 0.000 0.968 151 R CA -0.408 55.673 56.100 -0.031 0.000 0.889 151 R CB 0.938 31.438 30.300 0.333 0.000 1.123 151 R HN 0.898 nan 8.270 nan 0.000 0.455 152 H N 2.609 121.478 119.070 -0.335 0.000 2.448 152 H HA -0.090 4.466 4.556 0.000 0.000 0.292 152 H C 1.192 176.506 175.328 -0.024 0.000 1.035 152 H CA 0.500 56.355 56.048 -0.322 0.000 1.349 152 H CB 0.253 29.882 29.762 -0.221 0.000 1.425 152 H HN 0.516 nan 8.280 nan 0.000 0.539 153 F N 2.810 122.799 119.950 0.065 0.000 2.026 153 F HA -0.215 4.312 4.527 0.000 0.000 0.296 153 F C 1.532 177.372 175.800 0.066 0.000 1.133 153 F CA 1.728 59.766 58.000 0.063 0.000 1.188 153 F CB -0.208 38.834 39.000 0.069 0.000 0.968 153 F HN 0.185 nan 8.300 nan 0.000 0.476 154 D N -0.480 119.923 120.400 0.005 0.000 2.643 154 D HA 0.066 4.706 4.640 0.000 0.000 0.244 154 D C -0.080 176.276 176.300 0.092 0.000 1.257 154 D CA -0.364 53.584 54.000 -0.087 0.000 0.831 154 D CB -0.844 39.925 40.800 -0.052 0.000 1.043 154 D HN 0.309 nan 8.370 nan 0.000 0.488 155 R N 0.054 120.653 120.500 0.165 0.000 2.828 155 R HA -0.143 4.197 4.340 0.000 0.000 0.233 155 R C -0.135 176.448 176.300 0.471 0.000 0.821 155 R CA 0.751 57.117 56.100 0.443 0.000 0.563 155 R CB -1.834 28.656 30.300 0.318 0.000 1.117 155 R HN 0.376 nan 8.270 nan 0.000 0.508 156 V N -2.243 117.967 119.914 0.492 0.000 2.540 156 V HA 0.537 4.657 4.120 0.000 0.000 0.302 156 V C 0.408 176.766 176.094 0.440 0.000 1.035 156 V CA -0.775 61.738 62.300 0.355 0.000 0.873 156 V CB 2.322 34.304 31.823 0.266 0.000 0.992 156 V HN 0.169 nan 8.190 nan 0.000 0.428 157 T N 6.772 121.484 114.554 0.263 0.000 2.837 157 T HA 0.697 5.047 4.350 0.000 0.000 0.285 157 T C -0.257 174.592 174.700 0.248 0.000 0.984 157 T CA -0.218 62.026 62.100 0.240 0.000 1.049 157 T CB 0.990 69.894 68.868 0.060 0.000 0.947 157 T HN 0.654 nan 8.240 nan 0.000 0.472 158 L N 3.087 124.506 121.223 0.327 0.000 2.346 158 L HA 0.570 4.910 4.340 0.000 0.000 0.276 158 L C 0.468 177.534 176.870 0.325 0.000 1.006 158 L CA -0.981 54.043 54.840 0.305 0.000 0.817 158 L CB 1.820 44.089 42.059 0.350 0.000 1.272 158 L HN 0.378 nan 8.230 nan 0.000 0.421 159 R N 1.579 122.207 120.500 0.213 0.000 2.404 159 R HA 0.248 4.588 4.340 0.000 0.000 0.291 159 R C 0.689 177.065 176.300 0.126 0.000 1.025 159 R CA -0.703 55.496 56.100 0.165 0.000 0.991 159 R CB 1.388 31.711 30.300 0.038 0.000 1.053 159 R HN 0.505 nan 8.270 nan 0.000 0.479 160 K N 1.619 122.088 120.400 0.113 0.000 2.521 160 K HA -0.254 4.066 4.320 0.000 0.000 0.198 160 K C 1.394 177.806 176.600 -0.312 0.000 1.046 160 K CA 1.328 57.533 56.287 -0.137 0.000 0.931 160 K CB -0.025 32.470 32.500 -0.009 0.000 0.764 160 K HN 0.396 nan 8.250 nan 0.000 0.487 161 R N 0.681 120.837 120.500 -0.573 0.000 2.127 161 R HA -0.052 4.288 4.340 0.000 0.000 0.217 161 R C 1.370 177.497 176.300 -0.288 0.000 1.074 161 R CA 0.868 56.382 56.100 -0.976 0.000 0.991 161 R CB 0.170 29.948 30.300 -0.870 0.000 0.895 161 R HN 0.306 nan 8.270 nan 0.000 0.450 162 E N -0.775 119.339 120.200 -0.143 0.000 2.489 162 E HA -0.024 4.326 4.350 0.000 0.000 0.193 162 E C -0.528 176.081 176.600 0.015 0.000 1.057 162 E CA 0.238 56.625 56.400 -0.021 0.000 0.866 162 E CB 0.427 30.154 29.700 0.046 0.000 0.916 162 E HN 0.263 nan 8.360 nan 0.000 0.500 163 Y N -1.144 119.093 120.300 -0.106 0.000 2.670 163 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 163 Y C -1.304 174.536 175.900 -0.099 0.000 1.185 163 Y CA -2.125 55.849 58.100 -0.211 0.000 1.053 163 Y CB 1.094 39.279 38.460 -0.460 0.000 1.298 163 Y HN -0.028 nan 8.280 nan 0.000 0.459 164 c N 1.398 119.912 118.600 -0.142 0.000 3.199 164 c HA 0.751 5.321 4.570 0.000 0.000 0.392 164 c C -1.344 172.752 174.090 0.011 0.000 1.050 164 c CA -1.177 55.065 56.329 -0.145 0.000 1.222 164 c CB 0.381 42.796 42.510 -0.158 0.000 1.595 164 c HN 1.156 nan 8.230 nan 0.000 0.560 165 L N 2.133 123.397 121.223 0.069 0.000 2.416 165 L HA 0.866 5.206 4.340 0.000 0.000 0.262 165 L C -0.011 176.551 176.870 -0.514 0.000 1.093 165 L CA -0.012 54.807 54.840 -0.035 0.000 0.801 165 L CB 1.255 43.416 42.059 0.170 0.000 1.191 165 L HN 0.895 nan 8.230 nan 0.000 0.459 166 Q N -0.864 118.597 119.800 -0.565 0.000 2.721 166 Q HA 0.264 4.604 4.340 0.000 0.000 0.282 166 Q C -1.495 174.217 176.000 -0.480 0.000 0.932 166 Q CA -0.592 54.707 55.803 -0.840 0.000 0.816 166 Q CB 1.099 29.450 28.738 -0.646 0.000 1.506 166 Q HN 0.517 nan 8.270 nan 0.000 0.399 167 H N 1.150 120.014 119.070 -0.342 0.000 2.929 167 H HA 0.494 5.050 4.556 0.000 0.000 0.317 167 H C -0.699 174.593 175.328 -0.061 0.000 1.031 167 H CA 0.141 56.087 56.048 -0.169 0.000 1.466 167 H CB 0.606 30.263 29.762 -0.174 0.000 1.482 167 H HN 0.434 nan 8.280 nan 0.000 0.561 168 L N 2.969 124.292 121.223 0.167 0.000 2.410 168 L HA 0.313 4.653 4.340 0.000 0.000 0.270 168 L C -0.471 176.494 176.870 0.159 0.000 0.983 168 L CA -0.636 54.266 54.840 0.102 0.000 0.822 168 L CB 1.891 43.964 42.059 0.024 0.000 1.285 168 L HN 0.541 nan 8.230 nan 0.000 0.409 169 T N 4.650 119.205 114.554 0.002 0.000 2.799 169 T HA 0.308 4.658 4.350 0.000 0.000 0.296 169 T C -0.289 174.363 174.700 -0.081 0.000 0.947 169 T CA 0.386 62.505 62.100 0.032 0.000 1.141 169 T CB -0.123 68.734 68.868 -0.017 0.000 0.891 169 T HN 0.209 nan 8.240 nan 0.000 0.533 170 F N 1.084 120.977 119.950 -0.096 0.000 2.544 170 F HA 0.719 5.246 4.527 0.000 0.000 0.378 170 F C 0.513 176.283 175.800 -0.050 0.000 1.112 170 F CA -1.534 56.409 58.000 -0.095 0.000 1.115 170 F CB 0.845 39.796 39.000 -0.082 0.000 1.436 170 F HN 0.474 nan 8.300 nan 0.000 0.496 171 A N 0.382 123.308 122.820 0.176 0.000 2.457 171 A HA 0.384 4.704 4.320 0.000 0.000 0.283 171 A C -1.293 176.346 177.584 0.091 0.000 1.166 171 A CA -0.605 51.487 52.037 0.092 0.000 0.740 171 A CB 0.080 19.106 19.000 0.044 0.000 1.181 171 A HN 0.609 nan 8.150 nan 0.000 0.446 172 D N 2.889 123.330 120.400 0.068 0.000 2.801 172 D HA 0.337 4.977 4.640 0.000 0.000 0.232 172 D C 1.561 177.881 176.300 0.032 0.000 1.128 172 D CA 1.676 55.703 54.000 0.045 0.000 1.003 172 D CB 0.269 41.086 40.800 0.028 0.000 1.110 172 D HN 1.024 nan 8.370 nan 0.000 0.477 173 G N 2.598 111.420 108.800 0.035 0.000 3.729 173 G HA2 -0.378 3.582 3.960 0.000 0.000 0.327 173 G HA3 -0.378 3.582 3.960 0.000 0.000 0.327 173 G C 0.938 175.849 174.900 0.019 0.000 1.293 173 G CA -0.069 45.045 45.100 0.024 0.000 1.011 173 G HN 0.451 nan 8.290 nan 0.000 0.673 174 N N 2.712 121.421 118.700 0.015 0.000 2.235 174 N HA 0.520 5.260 4.740 0.000 0.000 0.209 174 N C 0.808 176.325 175.510 0.013 0.000 1.122 174 N CA 1.027 54.084 53.050 0.012 0.000 0.845 174 N CB 0.889 39.381 38.487 0.008 0.000 1.004 174 N HN 0.895 nan 8.380 nan 0.000 0.499 175 A N -0.212 122.618 122.820 0.017 0.000 3.837 175 A HA 0.774 5.094 4.320 0.000 0.000 0.167 175 A C -0.304 177.294 177.584 0.025 0.000 0.997 175 A CA -0.339 51.709 52.037 0.018 0.000 0.865 175 A CB 1.104 20.114 19.000 0.016 0.000 1.484 175 A HN -0.001 nan 8.150 nan 0.000 0.688 176 T N 0.071 114.641 114.554 0.028 0.000 3.933 176 T HA 0.536 4.886 4.350 0.000 0.000 0.357 176 T C -1.367 173.358 174.700 0.041 0.000 1.077 176 T CA 0.254 62.377 62.100 0.038 0.000 1.082 176 T CB 0.175 69.059 68.868 0.026 0.000 1.158 176 T HN 1.698 nan 8.240 nan 0.000 0.472 177 S N 4.788 120.528 115.700 0.067 0.000 2.548 177 S HA 0.834 5.304 4.470 0.000 0.000 0.286 177 S C -0.774 173.880 174.600 0.090 0.000 1.098 177 S CA -0.922 57.307 58.200 0.049 0.000 0.930 177 S CB 1.398 64.605 63.200 0.013 0.000 1.070 177 S HN 0.693 nan 8.310 nan 0.000 0.480 178 I N 2.196 122.796 120.570 0.050 0.000 2.354 178 I HA 0.586 4.756 4.170 0.000 0.000 0.292 178 I C 0.142 176.270 176.117 0.019 0.000 0.989 178 I CA -0.546 60.801 61.300 0.078 0.000 1.188 178 I CB 1.623 39.638 38.000 0.025 0.000 1.342 178 I HN 0.733 nan 8.210 nan 0.000 0.457 179 R N 6.808 127.315 120.500 0.012 0.000 2.651 179 R HA 0.548 4.888 4.340 0.000 0.000 0.278 179 R C -1.305 175.018 176.300 0.038 0.000 1.010 179 R CA -0.732 55.326 56.100 -0.069 0.000 0.896 179 R CB 1.799 31.905 30.300 -0.323 0.000 1.211 179 R HN 0.566 nan 8.270 nan 0.000 0.456 180 I N 3.478 124.082 120.570 0.056 0.000 2.587 180 I HA 0.170 4.340 4.170 0.000 0.000 0.284 180 I C 0.269 176.454 176.117 0.114 0.000 1.134 180 I CA 0.239 61.563 61.300 0.039 0.000 1.410 180 I CB 0.959 38.958 38.000 -0.002 0.000 1.392 180 I HN 0.631 nan 8.210 nan 0.000 0.545 181 A N 9.645 132.572 122.820 0.178 0.000 2.350 181 A HA 0.823 5.143 4.320 0.000 0.000 0.324 181 A C -2.523 175.191 177.584 0.216 0.000 1.118 181 A CA -1.668 50.522 52.037 0.255 0.000 0.783 181 A CB 1.307 20.556 19.000 0.415 0.000 1.236 181 A HN 0.433 nan 8.150 nan 0.000 0.457 182 P HA 0.283 nan 4.420 nan 0.000 0.276 182 P C -1.077 176.213 177.300 -0.017 0.000 1.261 182 P CA 0.078 63.149 63.100 -0.048 0.000 0.800 182 P CB 0.612 32.062 31.700 -0.417 0.000 1.066 183 H N 0.676 119.574 119.070 -0.286 0.000 2.840 183 H HA 0.347 4.903 4.556 0.000 0.000 0.340 183 H C -0.418 174.604 175.328 -0.511 0.000 1.004 183 H CA -0.545 55.304 56.048 -0.331 0.000 1.288 183 H CB 1.615 31.263 29.762 -0.190 0.000 1.607 183 H HN 0.389 nan 8.280 nan 0.000 0.522 184 N N 0.887 119.095 118.700 -0.820 0.000 2.432 184 N HA 0.280 5.020 4.740 0.000 0.000 0.292 184 N C -0.772 174.311 175.510 -0.711 0.000 1.193 184 N CA -0.390 52.180 53.050 -0.800 0.000 0.878 184 N CB 1.401 39.367 38.487 -0.868 0.000 1.252 184 N HN 0.433 nan 8.380 nan 0.000 0.520 185 c N 1.438 119.906 118.600 -0.219 0.000 2.347 185 c HA 0.242 4.812 4.570 0.000 0.000 0.353 185 c C 1.845 176.111 174.090 0.293 0.000 1.273 185 c CA -0.528 55.816 56.329 0.024 0.000 1.861 185 c CB -0.617 41.914 42.510 0.037 0.000 2.420 185 c HN 0.663 nan 8.230 nan 0.000 0.542 186 L N 4.887 126.364 121.223 0.423 0.000 2.610 186 L HA 0.133 4.473 4.340 0.000 0.000 0.232 186 L C 1.076 178.046 176.870 0.166 0.000 1.149 186 L CA 1.482 56.535 54.840 0.354 0.000 0.872 186 L CB -0.652 41.520 42.059 0.188 0.000 0.992 186 L HN 0.816 nan 8.230 nan 0.000 0.447 187 I N -6.849 113.804 120.570 0.138 0.000 3.481 187 I HA 0.233 4.403 4.170 0.000 0.000 0.267 187 I C 0.796 176.957 176.117 0.073 0.000 1.044 187 I CA -0.405 60.947 61.300 0.086 0.000 1.902 187 I CB -0.280 37.757 38.000 0.062 0.000 1.680 187 I HN -0.349 nan 8.210 nan 0.000 0.426 188 V N 0.000 119.950 119.914 0.060 0.000 2.409 188 V HA 0.000 4.120 4.120 0.000 0.000 0.244 188 V CA 0.000 62.327 62.300 0.045 0.000 1.235 188 V CB 0.000 31.845 31.823 0.036 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556