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 2q3y_1_A DATA FIRST_RESID 0 DATA SEQUENCE FLISILEAIE PEVVYAGYDN SQPDTTNYLL SSLNRLAGKQ MVSVVKWAKA DATA SEQUENCE LPGFRNLHLD DQMTLIQYSW MSLMAFSLGW RSYKHTNGQM LYFAPDLIFN DATA SEQUENCE EERMQQSAMY DLCQGMRQIS QEFVRLQVTY EEFLCMKVLL LLSTVPKDGL DATA SEQUENCE KSQASFDEMR MNYIKELRRA IXXXENNSSQ NWQRFYQLTK LLDSMHDLVG DATA SEQUENCE GLLQFCFYTF VQSQALSVEF PEMLVEIISD QLPKVMAGMA KPLLFHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.807 175.800 0.012 0.000 0.967 0 F CA 0.000 58.006 58.000 0.010 0.000 1.383 0 F CB 0.000 39.007 39.000 0.012 0.000 1.145 1 L N 2.631 123.776 121.223 -0.130 0.000 2.079 1 L HA -0.129 4.204 4.340 -0.012 0.000 0.210 1 L C 2.159 178.935 176.870 -0.157 0.000 1.081 1 L CA 2.769 57.455 54.840 -0.257 0.000 0.752 1 L CB -0.598 41.385 42.059 -0.128 0.000 0.896 1 L HN 0.537 nan 8.230 nan 0.000 0.433 2 I N -1.953 118.583 120.570 -0.058 0.000 2.439 2 I HA -0.158 4.005 4.170 -0.012 0.000 0.251 2 I C 2.720 178.820 176.117 -0.029 0.000 1.139 2 I CA 1.107 62.389 61.300 -0.030 0.000 1.438 2 I CB -0.944 37.055 38.000 -0.002 0.000 1.085 2 I HN 0.241 nan 8.210 nan 0.000 0.427 3 S N 2.462 118.154 115.700 -0.014 0.000 2.374 3 S HA -0.189 4.273 4.470 -0.012 0.000 0.227 3 S C 2.021 176.604 174.600 -0.028 0.000 1.037 3 S CA 1.477 59.692 58.200 0.026 0.000 1.024 3 S CB -1.043 62.226 63.200 0.116 0.000 0.861 3 S HN 0.561 nan 8.310 nan 0.000 0.456 4 I N 1.538 122.016 120.570 -0.153 0.000 2.163 4 I HA -0.140 4.023 4.170 -0.012 0.000 0.240 4 I C 2.560 178.647 176.117 -0.050 0.000 1.081 4 I CA 1.292 62.504 61.300 -0.146 0.000 1.353 4 I CB -0.557 37.277 38.000 -0.276 0.000 1.054 4 I HN 0.279 nan 8.210 nan 0.000 0.407 5 L N 0.446 121.643 121.223 -0.044 0.000 2.081 5 L HA -0.255 4.078 4.340 -0.012 0.000 0.212 5 L C 2.489 179.383 176.870 0.040 0.000 1.080 5 L CA 1.597 56.442 54.840 0.007 0.000 0.754 5 L CB -0.683 41.362 42.059 -0.023 0.000 0.893 5 L HN 0.333 nan 8.230 nan 0.000 0.433 6 E N -0.175 120.042 120.200 0.029 0.000 2.106 6 E HA -0.178 4.165 4.350 -0.012 0.000 0.192 6 E C 2.247 178.927 176.600 0.133 0.000 0.984 6 E CA 1.066 57.529 56.400 0.106 0.000 0.806 6 E CB -0.058 29.725 29.700 0.139 0.000 0.750 6 E HN 0.512 nan 8.360 nan 0.000 0.458 7 A N 1.317 124.192 122.820 0.091 0.000 1.970 7 A HA -0.055 4.258 4.320 -0.012 0.000 0.216 7 A C 2.141 179.787 177.584 0.104 0.000 1.170 7 A CA 0.616 52.706 52.037 0.089 0.000 0.645 7 A CB -0.491 18.546 19.000 0.061 0.000 0.816 7 A HN 0.363 nan 8.150 nan 0.000 0.447 8 I N -2.722 117.919 120.570 0.118 0.000 3.578 8 I HA 0.166 4.329 4.170 -0.012 0.000 0.295 8 I C 0.583 176.884 176.117 0.306 0.000 1.280 8 I CA 0.006 61.411 61.300 0.175 0.000 1.347 8 I CB -0.271 37.796 38.000 0.113 0.000 1.051 8 I HN 0.067 nan 8.210 nan 0.000 0.460 9 E N 4.110 124.453 120.200 0.238 0.000 2.498 9 E HA 0.137 4.480 4.350 -0.012 0.000 0.252 9 E C -2.121 174.544 176.600 0.108 0.000 1.025 9 E CA -1.689 54.803 56.400 0.154 0.000 0.938 9 E CB 0.060 29.859 29.700 0.165 0.000 0.947 9 E HN 0.252 nan 8.360 nan 0.000 0.478 10 P HA -0.053 nan 4.420 nan 0.000 0.266 10 P C -0.510 176.814 177.300 0.041 0.000 1.193 10 P CA 0.173 63.294 63.100 0.036 0.000 0.770 10 P CB 0.496 32.178 31.700 -0.029 0.000 0.836 11 E N 1.496 121.723 120.200 0.045 0.000 2.371 11 E HA 0.143 4.486 4.350 -0.012 0.000 0.257 11 E C -0.324 176.276 176.600 -0.000 0.000 1.134 11 E CA -0.836 55.584 56.400 0.033 0.000 0.919 11 E CB 0.769 30.492 29.700 0.038 0.000 1.025 11 E HN 0.161 nan 8.360 nan 0.000 0.438 12 V N 3.262 123.156 119.914 -0.033 0.000 2.814 12 V HA 0.002 4.115 4.120 -0.012 0.000 0.307 12 V C -0.551 175.432 176.094 -0.186 0.000 1.089 12 V CA 0.180 62.415 62.300 -0.108 0.000 1.212 12 V CB 0.746 32.458 31.823 -0.184 0.000 0.912 12 V HN 0.388 nan 8.190 nan 0.000 0.497 13 V N 7.963 127.782 119.914 -0.159 0.000 2.417 13 V HA 0.429 4.541 4.120 -0.012 0.000 0.291 13 V C -0.606 175.402 176.094 -0.144 0.000 1.024 13 V CA -0.636 61.601 62.300 -0.105 0.000 0.861 13 V CB 1.348 33.169 31.823 -0.003 0.000 0.985 13 V HN 0.819 nan 8.190 nan 0.000 0.436 14 Y N 1.994 122.326 120.300 0.054 0.000 2.335 14 Y HA 0.523 5.066 4.550 -0.012 0.000 0.323 14 Y C 1.234 177.159 175.900 0.043 0.000 1.224 14 Y CA -0.013 58.113 58.100 0.044 0.000 1.241 14 Y CB 1.554 40.040 38.460 0.044 0.000 1.235 14 Y HN 0.651 nan 8.280 nan 0.000 0.492 15 A N 1.618 124.573 122.820 0.225 0.000 2.021 15 A HA 0.282 4.594 4.320 -0.012 0.000 0.216 15 A C 1.762 179.431 177.584 0.143 0.000 1.163 15 A CA 0.821 52.941 52.037 0.138 0.000 0.676 15 A CB -1.046 18.009 19.000 0.093 0.000 0.818 15 A HN 1.462 nan 8.150 nan 0.000 0.453 16 G N -1.868 107.030 108.800 0.163 0.000 2.198 16 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.257 16 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.257 16 G C -0.014 174.966 174.900 0.133 0.000 1.042 16 G CA 0.339 45.504 45.100 0.110 0.000 0.791 16 G HN 1.022 nan 8.290 nan 0.000 0.502 17 Y N 1.063 121.384 120.300 0.036 0.000 2.346 17 Y HA 0.508 5.051 4.550 -0.012 0.000 0.330 17 Y C 0.124 176.085 175.900 0.101 0.000 1.178 17 Y CA -0.665 57.466 58.100 0.053 0.000 1.331 17 Y CB 1.296 39.772 38.460 0.025 0.000 1.253 17 Y HN 0.127 nan 8.280 nan 0.000 0.529 18 D N 4.791 124.856 120.400 -0.558 0.000 2.473 18 D HA 0.071 4.704 4.640 -0.012 0.000 0.226 18 D C 0.274 176.104 176.300 -0.782 0.000 1.089 18 D CA -0.262 53.456 54.000 -0.469 0.000 0.883 18 D CB 0.234 40.910 40.800 -0.207 0.000 1.029 18 D HN 0.757 nan 8.370 nan 0.000 0.517 19 N N 1.727 120.076 118.700 -0.584 0.000 2.519 19 N HA -0.176 4.557 4.740 -0.012 0.000 0.186 19 N C 1.381 176.809 175.510 -0.136 0.000 1.062 19 N CA 1.304 54.215 53.050 -0.230 0.000 0.910 19 N CB 0.214 38.763 38.487 0.103 0.000 0.958 19 N HN 0.308 nan 8.380 nan 0.000 0.445 20 S N -1.521 114.072 115.700 -0.179 0.000 2.522 20 S HA 0.030 4.492 4.470 -0.012 0.000 0.227 20 S C 0.654 175.145 174.600 -0.180 0.000 0.986 20 S CA 0.036 58.154 58.200 -0.136 0.000 0.929 20 S CB -0.079 63.049 63.200 -0.121 0.000 0.769 20 S HN 0.135 nan 8.310 nan 0.000 0.529 21 Q N 2.391 122.016 119.800 -0.293 0.000 2.299 21 Q HA 0.457 4.789 4.340 -0.012 0.000 0.246 21 Q C -2.658 173.191 176.000 -0.251 0.000 0.935 21 Q CA -2.177 53.376 55.803 -0.417 0.000 0.887 21 Q CB 0.097 28.240 28.738 -0.991 0.000 1.223 21 Q HN 0.224 nan 8.270 nan 0.000 0.439 22 P HA 0.049 nan 4.420 nan 0.000 0.271 22 P C -0.701 176.622 177.300 0.038 0.000 1.216 22 P CA -0.147 62.916 63.100 -0.061 0.000 0.776 22 P CB 0.496 32.162 31.700 -0.058 0.000 0.881 23 D N 1.501 121.968 120.400 0.111 0.000 2.688 23 D HA 0.047 4.680 4.640 -0.012 0.000 0.228 23 D C 0.644 177.023 176.300 0.132 0.000 1.116 23 D CA 0.307 54.421 54.000 0.189 0.000 1.023 23 D CB -0.447 40.414 40.800 0.102 0.000 1.100 23 D HN 0.343 nan 8.370 nan 0.000 0.487 24 T N -2.794 111.856 114.554 0.159 0.000 2.788 24 T HA 0.104 4.446 4.350 -0.012 0.000 0.287 24 T C 1.655 176.439 174.700 0.139 0.000 1.007 24 T CA -0.426 61.746 62.100 0.121 0.000 1.005 24 T CB 1.159 70.092 68.868 0.109 0.000 1.012 24 T HN 0.002 nan 8.240 nan 0.000 0.530 25 T N 1.498 116.124 114.554 0.120 0.000 2.788 25 T HA -0.102 4.240 4.350 -0.012 0.000 0.268 25 T C 1.925 176.705 174.700 0.135 0.000 1.044 25 T CA 1.804 63.985 62.100 0.135 0.000 1.139 25 T CB -0.632 68.325 68.868 0.148 0.000 0.867 25 T HN 0.719 nan 8.240 nan 0.000 0.454 26 N N 0.499 119.277 118.700 0.129 0.000 2.069 26 N HA -0.120 4.612 4.740 -0.012 0.000 0.191 26 N C 1.562 177.152 175.510 0.133 0.000 1.031 26 N CA 1.179 54.298 53.050 0.115 0.000 0.852 26 N CB -0.406 38.146 38.487 0.109 0.000 1.018 26 N HN 0.375 nan 8.380 nan 0.000 0.423 27 Y N 1.212 121.541 120.300 0.047 0.000 2.220 27 Y HA 0.053 4.596 4.550 -0.012 0.000 0.291 27 Y C 1.835 177.787 175.900 0.087 0.000 1.129 27 Y CA 1.008 59.142 58.100 0.057 0.000 1.161 27 Y CB -0.341 38.154 38.460 0.059 0.000 0.997 27 Y HN 0.006 nan 8.280 nan 0.000 0.522 28 L N -0.679 120.568 121.223 0.039 0.000 1.989 28 L HA -0.283 4.050 4.340 -0.012 0.000 0.211 28 L C 2.448 179.288 176.870 -0.050 0.000 1.071 28 L CA 1.576 56.413 54.840 -0.005 0.000 0.749 28 L CB -0.765 41.352 42.059 0.097 0.000 0.890 28 L HN 0.254 nan 8.230 nan 0.000 0.431 29 L N -1.241 119.977 121.223 -0.008 0.000 2.056 29 L HA -0.177 4.156 4.340 -0.012 0.000 0.207 29 L C 2.689 179.445 176.870 -0.191 0.000 1.078 29 L CA 1.028 55.832 54.840 -0.061 0.000 0.749 29 L CB -0.555 41.512 42.059 0.013 0.000 0.901 29 L HN 0.197 nan 8.230 nan 0.000 0.433 30 S N -0.574 115.019 115.700 -0.179 0.000 2.382 30 S HA -0.145 4.317 4.470 -0.012 0.000 0.228 30 S C 2.227 176.689 174.600 -0.230 0.000 1.027 30 S CA 1.407 59.480 58.200 -0.212 0.000 0.991 30 S CB -0.058 63.083 63.200 -0.100 0.000 0.823 30 S HN 0.348 nan 8.310 nan 0.000 0.469 31 S N 1.612 117.136 115.700 -0.293 0.000 2.368 31 S HA 0.098 4.561 4.470 -0.012 0.000 0.224 31 S C 1.787 176.262 174.600 -0.208 0.000 1.029 31 S CA 0.749 58.789 58.200 -0.266 0.000 0.988 31 S CB -0.344 62.657 63.200 -0.332 0.000 0.838 31 S HN 0.372 nan 8.310 nan 0.000 0.462 32 L N 1.747 122.814 121.223 -0.260 0.000 2.046 32 L HA -0.131 4.202 4.340 -0.012 0.000 0.208 32 L C 2.130 178.892 176.870 -0.180 0.000 1.077 32 L CA 0.902 55.565 54.840 -0.296 0.000 0.747 32 L CB -0.699 41.116 42.059 -0.408 0.000 0.896 32 L HN 0.272 nan 8.230 nan 0.000 0.432 33 N N 0.135 118.706 118.700 -0.215 0.000 2.166 33 N HA -0.155 4.577 4.740 -0.012 0.000 0.186 33 N C 1.915 177.360 175.510 -0.108 0.000 1.019 33 N CA 1.077 54.004 53.050 -0.205 0.000 0.856 33 N CB -0.211 37.976 38.487 -0.500 0.000 0.993 33 N HN 0.297 nan 8.380 nan 0.000 0.426 34 R N 0.256 120.694 120.500 -0.104 0.000 2.075 34 R HA -0.059 4.274 4.340 -0.012 0.000 0.232 34 R C 2.070 178.360 176.300 -0.017 0.000 1.126 34 R CA 0.723 56.797 56.100 -0.044 0.000 0.963 34 R CB -0.426 29.854 30.300 -0.033 0.000 0.858 34 R HN 0.124 nan 8.270 nan 0.000 0.435 35 L N 0.747 121.955 121.223 -0.025 0.000 2.042 35 L HA -0.124 4.209 4.340 -0.012 0.000 0.210 35 L C 2.182 179.070 176.870 0.030 0.000 1.076 35 L CA 2.095 56.941 54.840 0.010 0.000 0.749 35 L CB -0.738 41.317 42.059 -0.006 0.000 0.893 35 L HN 0.131 nan 8.230 nan 0.000 0.432 36 A N -0.425 122.411 122.820 0.026 0.000 1.908 36 A HA -0.114 4.199 4.320 -0.012 0.000 0.218 36 A C 2.362 179.946 177.584 -0.001 0.000 1.181 36 A CA 1.724 53.796 52.037 0.059 0.000 0.627 36 A CB -1.654 17.403 19.000 0.095 0.000 0.818 36 A HN 0.555 nan 8.150 nan 0.000 0.445 37 G N -0.378 108.409 108.800 -0.021 0.000 2.418 37 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.217 37 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.217 37 G C 1.673 176.568 174.900 -0.009 0.000 1.158 37 G CA 1.130 46.209 45.100 -0.034 0.000 0.771 37 G HN 0.598 nan 8.290 nan 0.000 0.545 38 K N 0.004 120.413 120.400 0.015 0.000 2.148 38 K HA -0.011 4.302 4.320 -0.012 0.000 0.204 38 K C 2.666 179.287 176.600 0.035 0.000 1.050 38 K CA 0.980 57.286 56.287 0.031 0.000 0.942 38 K CB -0.109 32.420 32.500 0.048 0.000 0.724 38 K HN 0.330 nan 8.250 nan 0.000 0.446 39 Q N 0.102 119.926 119.800 0.041 0.000 2.172 39 Q HA -0.110 4.223 4.340 -0.012 0.000 0.200 39 Q C 2.099 178.127 176.000 0.047 0.000 0.964 39 Q CA 1.002 56.836 55.803 0.051 0.000 0.855 39 Q CB -0.062 28.724 28.738 0.080 0.000 0.918 39 Q HN 0.210 nan 8.270 nan 0.000 0.444 40 M N 0.342 119.956 119.600 0.023 0.000 2.080 40 M HA -0.171 4.301 4.480 -0.012 0.000 0.260 40 M C 1.960 178.272 176.300 0.022 0.000 1.068 40 M CA 1.475 56.774 55.300 -0.001 0.000 1.109 40 M CB -0.364 32.176 32.600 -0.100 0.000 1.342 40 M HN -0.008 nan 8.290 nan 0.000 0.405 41 V N -0.634 119.292 119.914 0.019 0.000 2.332 41 V HA -0.303 3.810 4.120 -0.012 0.000 0.248 41 V C 2.352 178.480 176.094 0.057 0.000 1.055 41 V CA 2.194 64.514 62.300 0.034 0.000 1.038 41 V CB -1.170 30.673 31.823 0.032 0.000 0.651 41 V HN 0.543 nan 8.190 nan 0.000 0.450 42 S N 0.117 115.851 115.700 0.058 0.000 2.383 42 S HA -0.155 4.308 4.470 -0.012 0.000 0.227 42 S C 2.038 176.703 174.600 0.108 0.000 1.026 42 S CA 1.571 59.814 58.200 0.071 0.000 0.981 42 S CB -0.181 63.044 63.200 0.042 0.000 0.818 42 S HN 0.634 nan 8.310 nan 0.000 0.472 43 V N -0.420 119.554 119.914 0.099 0.000 2.453 43 V HA -0.026 4.086 4.120 -0.012 0.000 0.247 43 V C 1.990 178.225 176.094 0.233 0.000 1.048 43 V CA 1.218 63.622 62.300 0.173 0.000 1.049 43 V CB -1.047 30.858 31.823 0.137 0.000 0.672 43 V HN 0.313 nan 8.190 nan 0.000 0.457 44 V N 0.915 120.908 119.914 0.132 0.000 2.261 44 V HA -0.239 3.874 4.120 -0.012 0.000 0.246 44 V C 2.826 178.971 176.094 0.086 0.000 1.047 44 V CA 2.708 65.063 62.300 0.091 0.000 1.015 44 V CB -0.885 30.980 31.823 0.071 0.000 0.642 44 V HN 0.554 nan 8.190 nan 0.000 0.446 45 K N -1.144 119.320 120.400 0.105 0.000 2.147 45 K HA -0.249 4.064 4.320 -0.012 0.000 0.205 45 K C 1.932 178.605 176.600 0.122 0.000 1.049 45 K CA 1.940 58.286 56.287 0.098 0.000 0.936 45 K CB -0.298 32.260 32.500 0.096 0.000 0.722 45 K HN 0.683 nan 8.250 nan 0.000 0.446 46 W N 1.544 122.811 121.300 -0.055 0.000 2.409 46 W HA -0.058 4.595 4.660 -0.013 0.000 0.299 46 W C 2.127 178.553 176.519 -0.155 0.000 1.203 46 W CA 1.438 58.734 57.345 -0.083 0.000 1.298 46 W CB -0.262 29.149 29.460 -0.082 0.000 1.127 46 W HN 0.016 nan 8.180 nan 0.000 0.528 47 A N 1.097 123.733 122.820 -0.307 0.000 1.902 47 A HA -0.214 4.098 4.320 -0.012 0.000 0.217 47 A C 1.969 179.208 177.584 -0.575 0.000 1.181 47 A CA 2.028 53.532 52.037 -0.889 0.000 0.623 47 A CB -0.746 17.662 19.000 -0.987 0.000 0.818 47 A HN 0.388 nan 8.150 nan 0.000 0.443 48 K N -0.320 119.984 120.400 -0.160 0.000 2.147 48 K HA -0.047 4.266 4.320 -0.012 0.000 0.205 48 K C 1.840 178.433 176.600 -0.012 0.000 1.049 48 K CA 1.091 57.415 56.287 0.062 0.000 0.936 48 K CB -0.259 32.286 32.500 0.075 0.000 0.722 48 K HN 0.440 nan 8.250 nan 0.000 0.446 49 A N 1.024 123.774 122.820 -0.117 0.000 2.251 49 A HA 0.099 4.412 4.320 -0.012 0.000 0.209 49 A C 0.759 178.230 177.584 -0.188 0.000 1.187 49 A CA -0.080 51.891 52.037 -0.109 0.000 0.823 49 A CB -0.085 18.871 19.000 -0.073 0.000 0.846 49 A HN 0.141 nan 8.150 nan 0.000 0.486 50 L N 1.654 122.695 121.223 -0.303 0.000 2.369 50 L HA 0.206 4.538 4.340 -0.012 0.000 0.279 50 L C -2.333 174.504 176.870 -0.055 0.000 1.108 50 L CA -2.053 52.595 54.840 -0.321 0.000 0.852 50 L CB 1.080 42.781 42.059 -0.598 0.000 1.169 50 L HN 0.045 nan 8.230 nan 0.000 0.452 51 P HA 0.015 nan 4.420 nan 0.000 0.257 51 P C 0.666 178.027 177.300 0.103 0.000 1.189 51 P CA 0.820 63.939 63.100 0.032 0.000 0.780 51 P CB 0.618 32.310 31.700 -0.015 0.000 0.772 52 G N 2.948 111.795 108.800 0.078 0.000 2.259 52 G HA2 -0.351 3.602 3.960 -0.012 0.000 0.217 52 G HA3 -0.351 3.602 3.960 -0.012 0.000 0.217 52 G C 0.833 175.807 174.900 0.124 0.000 1.001 52 G CA 0.020 45.174 45.100 0.090 0.000 0.627 52 G HN 0.463 nan 8.290 nan 0.000 0.501 53 F N 2.179 122.122 119.950 -0.013 0.000 2.146 53 F HA 0.177 4.697 4.527 -0.012 0.000 0.298 53 F C 2.589 178.384 175.800 -0.009 0.000 1.096 53 F CA 1.953 59.938 58.000 -0.024 0.000 1.275 53 F CB 0.003 38.938 39.000 -0.108 0.000 1.008 53 F HN 0.077 nan 8.300 nan 0.000 0.480 54 R N 0.667 121.175 120.500 0.015 0.000 2.189 54 R HA -0.081 4.252 4.340 -0.012 0.000 0.223 54 R C 1.522 177.768 176.300 -0.090 0.000 1.092 54 R CA 1.174 57.236 56.100 -0.064 0.000 0.989 54 R CB -1.437 28.869 30.300 0.011 0.000 0.876 54 R HN 0.485 nan 8.270 nan 0.000 0.457 55 N N -0.103 118.563 118.700 -0.056 0.000 2.512 55 N HA -0.076 4.657 4.740 -0.012 0.000 0.183 55 N C -0.238 175.242 175.510 -0.049 0.000 1.073 55 N CA 0.080 53.109 53.050 -0.036 0.000 0.911 55 N CB 0.083 38.566 38.487 -0.007 0.000 0.964 55 N HN -0.074 nan 8.380 nan 0.000 0.447 56 L N 0.535 121.685 121.223 -0.121 0.000 2.399 56 L HA 0.116 4.449 4.340 -0.012 0.000 0.266 56 L C 0.808 177.619 176.870 -0.097 0.000 1.114 56 L CA -0.309 54.467 54.840 -0.107 0.000 0.804 56 L CB 0.403 42.344 42.059 -0.195 0.000 1.146 56 L HN 0.230 nan 8.230 nan 0.000 0.451 57 H N 1.524 120.523 119.070 -0.118 0.000 2.871 57 H HA -0.005 4.546 4.556 -0.009 0.000 0.355 57 H C 1.053 176.305 175.328 -0.127 0.000 1.092 57 H CA 0.254 56.243 56.048 -0.097 0.000 1.420 57 H CB 0.905 30.626 29.762 -0.068 0.000 1.400 57 H HN 0.583 nan 8.280 nan 0.000 0.604 58 L N 3.359 124.265 121.223 -0.529 0.000 2.083 58 L HA -0.218 4.115 4.340 -0.012 0.000 0.209 58 L C 1.615 178.374 176.870 -0.186 0.000 1.083 58 L CA 1.664 56.304 54.840 -0.332 0.000 0.752 58 L CB -0.256 41.603 42.059 -0.332 0.000 0.899 58 L HN 0.711 nan 8.230 nan 0.000 0.433 59 D N -0.273 120.055 120.400 -0.119 0.000 2.123 59 D HA -0.210 4.423 4.640 -0.012 0.000 0.196 59 D C 1.761 178.083 176.300 0.037 0.000 0.992 59 D CA 1.384 55.420 54.000 0.060 0.000 0.833 59 D CB -0.081 40.870 40.800 0.252 0.000 0.954 59 D HN 0.330 nan 8.370 nan 0.000 0.455 60 D N 0.264 120.692 120.400 0.046 0.000 2.084 60 D HA -0.123 4.510 4.640 -0.012 0.000 0.196 60 D C 2.091 178.384 176.300 -0.013 0.000 0.985 60 D CA 0.718 54.718 54.000 -0.000 0.000 0.826 60 D CB -0.409 40.380 40.800 -0.018 0.000 0.978 60 D HN 0.302 nan 8.370 nan 0.000 0.456 61 Q N -0.173 119.560 119.800 -0.113 0.000 2.096 61 Q HA -0.225 4.108 4.340 -0.012 0.000 0.208 61 Q C 2.188 178.286 176.000 0.163 0.000 0.993 61 Q CA 1.546 57.294 55.803 -0.092 0.000 0.862 61 Q CB -0.192 28.372 28.738 -0.290 0.000 0.915 61 Q HN 0.208 nan 8.270 nan 0.000 0.416 62 M N -0.173 119.462 119.600 0.058 0.000 2.067 62 M HA -0.172 4.301 4.480 -0.012 0.000 0.260 62 M C 2.089 178.405 176.300 0.026 0.000 1.069 62 M CA 1.765 57.093 55.300 0.047 0.000 1.117 62 M CB -0.273 32.324 32.600 -0.004 0.000 1.334 62 M HN 0.086 nan 8.290 nan 0.000 0.407 63 T N 0.931 115.477 114.554 -0.013 0.000 2.684 63 T HA -0.159 4.184 4.350 -0.012 0.000 0.267 63 T C 1.765 176.467 174.700 0.002 0.000 1.036 63 T CA 1.737 63.779 62.100 -0.096 0.000 1.148 63 T CB -0.508 68.331 68.868 -0.048 0.000 0.863 63 T HN 0.341 nan 8.240 nan 0.000 0.436 64 L N 0.197 121.506 121.223 0.143 0.000 1.989 64 L HA -0.077 4.256 4.340 -0.012 0.000 0.211 64 L C 2.536 179.564 176.870 0.263 0.000 1.071 64 L CA 1.433 56.423 54.840 0.249 0.000 0.749 64 L CB -0.585 41.671 42.059 0.327 0.000 0.890 64 L HN 0.265 nan 8.230 nan 0.000 0.431 65 I N -0.548 120.177 120.570 0.259 0.000 2.208 65 I HA -0.344 3.819 4.170 -0.012 0.000 0.245 65 I C 2.719 179.016 176.117 0.300 0.000 1.097 65 I CA 1.334 62.785 61.300 0.252 0.000 1.363 65 I CB -0.277 37.849 38.000 0.211 0.000 1.051 65 I HN 0.407 nan 8.210 nan 0.000 0.413 66 Q N 0.173 120.088 119.800 0.192 0.000 2.124 66 Q HA -0.236 4.097 4.340 -0.012 0.000 0.202 66 Q C 1.999 178.180 176.000 0.301 0.000 0.977 66 Q CA 1.838 57.755 55.803 0.190 0.000 0.850 66 Q CB -0.008 28.678 28.738 -0.086 0.000 0.901 66 Q HN 0.470 nan 8.270 nan 0.000 0.429 67 Y N -0.762 119.671 120.300 0.221 0.000 2.490 67 Y HA 0.047 4.589 4.550 -0.014 0.000 0.285 67 Y C 2.247 178.179 175.900 0.054 0.000 1.117 67 Y CA 0.933 59.113 58.100 0.132 0.000 1.262 67 Y CB 0.388 38.904 38.460 0.093 0.000 1.043 67 Y HN 0.266 nan 8.280 nan 0.000 0.553 68 S N -1.087 114.760 115.700 0.245 0.000 2.559 68 S HA -0.033 4.429 4.470 -0.012 0.000 0.226 68 S C 1.662 176.293 174.600 0.052 0.000 1.000 68 S CA -0.396 57.868 58.200 0.107 0.000 0.948 68 S CB -1.033 62.252 63.200 0.142 0.000 0.870 68 S HN 0.589 nan 8.310 nan 0.000 0.497 69 W N 1.398 122.758 121.300 0.099 0.000 2.325 69 W HA -0.178 4.474 4.660 -0.013 0.000 0.299 69 W C 1.539 178.095 176.519 0.062 0.000 1.215 69 W CA 1.184 58.573 57.345 0.074 0.000 1.244 69 W CB -0.973 28.529 29.460 0.071 0.000 1.140 69 W HN 0.430 nan 8.180 nan 0.000 0.523 70 M N 2.074 121.161 119.600 -0.855 0.000 2.175 70 M HA -0.131 4.341 4.480 -0.012 0.000 0.264 70 M C 2.647 178.783 176.300 -0.273 0.000 1.063 70 M CA 2.533 57.373 55.300 -0.768 0.000 1.119 70 M CB -0.804 31.163 32.600 -1.055 0.000 1.377 70 M HN 0.020 nan 8.290 nan 0.000 0.415 71 S N -0.388 115.184 115.700 -0.215 0.000 2.387 71 S HA -0.038 4.424 4.470 -0.012 0.000 0.226 71 S C 1.844 176.434 174.600 -0.017 0.000 1.026 71 S CA 1.090 59.220 58.200 -0.117 0.000 0.972 71 S CB -0.403 62.707 63.200 -0.151 0.000 0.814 71 S HN 0.581 nan 8.310 nan 0.000 0.477 72 L N 0.652 121.878 121.223 0.003 0.000 2.017 72 L HA -0.106 4.227 4.340 -0.012 0.000 0.208 72 L C 2.761 179.697 176.870 0.111 0.000 1.073 72 L CA 1.589 56.453 54.840 0.040 0.000 0.745 72 L CB -0.483 41.595 42.059 0.032 0.000 0.894 72 L HN 0.378 nan 8.230 nan 0.000 0.432 73 M N -0.836 118.835 119.600 0.119 0.000 2.175 73 M HA -0.137 4.336 4.480 -0.012 0.000 0.264 73 M C 2.500 178.876 176.300 0.127 0.000 1.063 73 M CA 1.677 57.062 55.300 0.142 0.000 1.119 73 M CB -0.457 32.266 32.600 0.204 0.000 1.377 73 M HN 0.308 nan 8.290 nan 0.000 0.415 74 A N -0.064 122.813 122.820 0.094 0.000 1.898 74 A HA -0.175 4.138 4.320 -0.012 0.000 0.216 74 A C 1.984 179.642 177.584 0.124 0.000 1.181 74 A CA 1.312 53.384 52.037 0.058 0.000 0.620 74 A CB -0.894 18.111 19.000 0.008 0.000 0.819 74 A HN 0.479 nan 8.150 nan 0.000 0.442 75 F N 1.169 121.144 119.950 0.041 0.000 2.146 75 F HA -0.109 4.412 4.527 -0.010 0.000 0.298 75 F C 2.585 178.606 175.800 0.369 0.000 1.096 75 F CA 1.757 59.853 58.000 0.160 0.000 1.275 75 F CB -0.243 38.832 39.000 0.125 0.000 1.008 75 F HN 0.194 nan 8.300 nan 0.000 0.480 76 S N 0.479 116.415 115.700 0.393 0.000 2.383 76 S HA -0.156 4.306 4.470 -0.012 0.000 0.227 76 S C 1.898 176.619 174.600 0.203 0.000 1.026 76 S CA 1.170 59.591 58.200 0.369 0.000 0.981 76 S CB -0.626 62.729 63.200 0.258 0.000 0.818 76 S HN 0.404 nan 8.310 nan 0.000 0.472 77 L N 2.301 123.587 121.223 0.105 0.000 2.083 77 L HA 0.038 4.371 4.340 -0.012 0.000 0.209 77 L C 2.156 179.006 176.870 -0.033 0.000 1.083 77 L CA 1.969 56.792 54.840 -0.028 0.000 0.752 77 L CB -1.274 40.678 42.059 -0.177 0.000 0.899 77 L HN 0.271 nan 8.230 nan 0.000 0.433 78 G N -0.866 107.934 108.800 -0.001 0.000 2.421 78 G HA2 -0.322 3.631 3.960 -0.012 0.000 0.216 78 G HA3 -0.322 3.631 3.960 -0.012 0.000 0.216 78 G C 1.478 176.525 174.900 0.245 0.000 1.171 78 G CA 0.717 45.800 45.100 -0.028 0.000 0.775 78 G HN 0.631 nan 8.290 nan 0.000 0.543 79 W N 1.620 122.990 121.300 0.116 0.000 2.354 79 W HA -0.069 4.584 4.660 -0.012 0.000 0.315 79 W C 2.674 179.082 176.519 -0.185 0.000 1.206 79 W CA 1.360 58.557 57.345 -0.246 0.000 1.290 79 W CB -0.174 28.602 29.460 -1.140 0.000 1.152 79 W HN 0.163 nan 8.180 nan 0.000 0.489 80 R N 0.243 120.694 120.500 -0.081 0.000 2.103 80 R HA -0.162 4.171 4.340 -0.012 0.000 0.242 80 R C 2.360 178.555 176.300 -0.175 0.000 1.142 80 R CA 2.153 58.175 56.100 -0.129 0.000 0.960 80 R CB -0.862 29.510 30.300 0.119 0.000 0.858 80 R HN 0.067 nan 8.270 nan 0.000 0.439 81 S N 0.085 115.750 115.700 -0.060 0.000 2.423 81 S HA -0.157 4.306 4.470 -0.012 0.000 0.231 81 S C 1.480 176.030 174.600 -0.084 0.000 1.014 81 S CA 1.016 59.196 58.200 -0.033 0.000 0.965 81 S CB -0.283 62.892 63.200 -0.042 0.000 0.785 81 S HN 0.401 nan 8.310 nan 0.000 0.495 82 Y N 2.640 122.761 120.300 -0.299 0.000 2.153 82 Y HA 0.019 4.562 4.550 -0.012 0.000 0.289 82 Y C 1.878 177.466 175.900 -0.519 0.000 1.127 82 Y CA 1.263 59.148 58.100 -0.358 0.000 1.131 82 Y CB -0.328 37.923 38.460 -0.348 0.000 0.995 82 Y HN -0.065 nan 8.280 nan 0.000 0.505 83 K N -0.387 119.395 120.400 -1.030 0.000 2.148 83 K HA -0.121 4.191 4.320 -0.012 0.000 0.204 83 K C 1.926 178.001 176.600 -0.876 0.000 1.050 83 K CA 1.549 57.138 56.287 -1.163 0.000 0.942 83 K CB -0.581 31.153 32.500 -1.277 0.000 0.724 83 K HN 0.551 nan 8.250 nan 0.000 0.446 84 H N -0.442 118.287 119.070 -0.569 0.000 2.451 84 H HA 0.055 4.604 4.556 -0.012 0.000 0.294 84 H C 1.361 176.533 175.328 -0.260 0.000 1.028 84 H CA 1.716 57.483 56.048 -0.468 0.000 1.349 84 H CB 0.525 29.811 29.762 -0.794 0.000 1.444 84 H HN 0.309 nan 8.280 nan 0.000 0.538 85 T N -2.538 111.960 114.554 -0.093 0.000 3.170 85 T HA 0.079 4.422 4.350 -0.012 0.000 0.288 85 T C 0.350 175.012 174.700 -0.062 0.000 0.992 85 T CA -0.109 61.969 62.100 -0.036 0.000 0.909 85 T CB -0.157 68.734 68.868 0.037 0.000 1.133 85 T HN 0.079 nan 8.240 nan 0.000 0.530 86 N N 1.379 120.003 118.700 -0.127 0.000 2.708 86 N HA -0.178 4.555 4.740 -0.012 0.000 0.249 86 N C 1.028 176.547 175.510 0.015 0.000 1.097 86 N CA 1.638 54.646 53.050 -0.070 0.000 0.710 86 N CB -1.597 36.850 38.487 -0.066 0.000 1.032 86 N HN 1.378 nan 8.380 nan 0.000 0.551 87 G N -1.655 107.150 108.800 0.009 0.000 2.143 87 G HA2 -0.334 3.619 3.960 -0.012 0.000 0.248 87 G HA3 -0.334 3.619 3.960 -0.012 0.000 0.248 87 G C 0.631 175.523 174.900 -0.014 0.000 0.991 87 G CA 0.633 45.734 45.100 0.002 0.000 0.689 87 G HN 0.484 nan 8.290 nan 0.000 0.522 88 Q N -1.083 118.715 119.800 -0.004 0.000 2.339 88 Q HA 0.345 4.678 4.340 -0.012 0.000 0.205 88 Q C 1.533 177.540 176.000 0.012 0.000 0.925 88 Q CA 1.037 56.842 55.803 0.003 0.000 0.898 88 Q CB 0.258 29.002 28.738 0.009 0.000 1.013 88 Q HN 0.754 nan 8.270 nan 0.000 0.504 89 M N 0.064 119.677 119.600 0.022 0.000 2.593 89 M HA 0.387 4.860 4.480 -0.012 0.000 0.290 89 M C -1.017 175.297 176.300 0.022 0.000 1.244 89 M CA -0.674 54.652 55.300 0.043 0.000 0.857 89 M CB 2.398 35.045 32.600 0.079 0.000 1.738 89 M HN -0.179 nan 8.290 nan 0.000 0.461 90 L N 1.900 123.128 121.223 0.008 0.000 2.295 90 L HA 0.227 4.559 4.340 -0.012 0.000 0.288 90 L C -0.789 176.008 176.870 -0.122 0.000 1.079 90 L CA -0.260 54.474 54.840 -0.177 0.000 0.830 90 L CB -0.144 41.682 42.059 -0.388 0.000 1.200 90 L HN 0.589 nan 8.230 nan 0.000 0.438 91 Y N 3.567 123.742 120.300 -0.208 0.000 2.724 91 Y HA 0.087 4.630 4.550 -0.012 0.000 0.354 91 Y C 1.021 176.841 175.900 -0.133 0.000 1.270 91 Y CA 0.028 58.061 58.100 -0.112 0.000 1.902 91 Y CB -0.321 38.096 38.460 -0.072 0.000 1.981 91 Y HN 0.491 nan 8.280 nan 0.000 0.428 92 F N 1.715 121.596 119.950 -0.114 0.000 2.120 92 F HA -0.112 4.408 4.527 -0.013 0.000 0.300 92 F C 1.505 177.238 175.800 -0.111 0.000 1.095 92 F CA 1.385 59.309 58.000 -0.127 0.000 1.249 92 F CB -0.109 38.755 39.000 -0.227 0.000 0.995 92 F HN 0.373 nan 8.300 nan 0.000 0.480 93 A N -2.167 120.613 122.820 -0.067 0.000 2.608 93 A HA 0.467 4.780 4.320 -0.012 0.000 0.292 93 A C -2.160 175.183 177.584 -0.402 0.000 1.066 93 A CA -1.049 50.915 52.037 -0.122 0.000 0.676 93 A CB 0.304 19.311 19.000 0.013 0.000 1.277 93 A HN -0.167 nan 8.150 nan 0.000 0.413 94 P HA -0.145 nan 4.420 nan 0.000 0.216 94 P C 0.469 177.726 177.300 -0.073 0.000 1.150 94 P CA 1.936 64.930 63.100 -0.176 0.000 0.843 94 P CB 0.105 31.923 31.700 0.197 0.000 0.787 95 D N -1.932 118.523 120.400 0.091 0.000 2.340 95 D HA 0.075 4.708 4.640 -0.012 0.000 0.217 95 D C 0.153 176.469 176.300 0.026 0.000 1.081 95 D CA 0.069 54.129 54.000 0.100 0.000 0.842 95 D CB -0.197 40.709 40.800 0.177 0.000 0.934 95 D HN 0.105 nan 8.370 nan 0.000 0.511 96 L N 1.146 122.308 121.223 -0.101 0.000 2.534 96 L HA 0.393 4.726 4.340 -0.012 0.000 0.259 96 L C -1.580 175.255 176.870 -0.059 0.000 1.108 96 L CA -0.584 54.146 54.840 -0.183 0.000 0.905 96 L CB 0.945 42.878 42.059 -0.211 0.000 1.138 96 L HN -0.089 nan 8.230 nan 0.000 0.475 97 I N 3.160 123.690 120.570 -0.066 0.000 2.336 97 I HA 0.295 4.458 4.170 -0.012 0.000 0.292 97 I C -0.589 175.660 176.117 0.219 0.000 0.991 97 I CA -0.524 60.788 61.300 0.020 0.000 1.227 97 I CB 1.105 39.055 38.000 -0.084 0.000 1.366 97 I HN 0.290 nan 8.210 nan 0.000 0.466 98 F N 6.168 126.165 119.950 0.078 0.000 2.421 98 F HA 0.211 4.732 4.527 -0.012 0.000 0.358 98 F C 0.690 176.519 175.800 0.048 0.000 1.115 98 F CA -0.679 57.374 58.000 0.089 0.000 1.160 98 F CB 0.293 39.445 39.000 0.253 0.000 1.123 98 F HN 0.526 nan 8.300 nan 0.000 0.508 99 N N 1.323 120.064 118.700 0.068 0.000 2.593 99 N HA 0.189 4.922 4.740 -0.012 0.000 0.304 99 N C 0.882 176.431 175.510 0.065 0.000 1.296 99 N CA -0.515 52.569 53.050 0.057 0.000 0.950 99 N CB 0.082 38.580 38.487 0.017 0.000 1.127 99 N HN 0.312 nan 8.380 nan 0.000 0.587 100 E N -0.419 119.825 120.200 0.074 0.000 2.110 100 E HA -0.145 4.198 4.350 -0.012 0.000 0.193 100 E C 1.192 177.852 176.600 0.100 0.000 0.988 100 E CA 1.365 57.842 56.400 0.128 0.000 0.804 100 E CB -0.181 29.582 29.700 0.105 0.000 0.745 100 E HN 0.625 nan 8.360 nan 0.000 0.458 101 E N -0.320 119.893 120.200 0.021 0.000 2.047 101 E HA -0.095 4.248 4.350 -0.012 0.000 0.191 101 E C 2.163 178.721 176.600 -0.070 0.000 0.987 101 E CA 1.165 57.555 56.400 -0.016 0.000 0.799 101 E CB -0.092 29.589 29.700 -0.032 0.000 0.752 101 E HN 0.119 nan 8.360 nan 0.000 0.449 102 R N -0.265 120.114 120.500 -0.201 0.000 2.115 102 R HA 0.032 4.365 4.340 -0.012 0.000 0.230 102 R C 2.287 178.418 176.300 -0.282 0.000 1.111 102 R CA 1.146 56.962 56.100 -0.474 0.000 0.976 102 R CB -0.145 29.471 30.300 -1.140 0.000 0.870 102 R HN 0.211 nan 8.270 nan 0.000 0.445 103 M N 0.128 119.736 119.600 0.013 0.000 2.159 103 M HA -0.199 4.274 4.480 -0.012 0.000 0.263 103 M C 2.135 178.630 176.300 0.325 0.000 1.063 103 M CA 1.495 56.958 55.300 0.273 0.000 1.110 103 M CB -0.064 32.676 32.600 0.233 0.000 1.374 103 M HN 0.073 nan 8.290 nan 0.000 0.411 104 Q N 0.228 120.178 119.800 0.249 0.000 2.016 104 Q HA -0.139 4.194 4.340 -0.012 0.000 0.200 104 Q C 2.023 178.076 176.000 0.088 0.000 0.978 104 Q CA 1.280 57.169 55.803 0.143 0.000 0.833 104 Q CB -0.528 28.230 28.738 0.033 0.000 0.895 104 Q HN 0.513 nan 8.270 nan 0.000 0.427 105 Q N 0.358 120.185 119.800 0.045 0.000 2.437 105 Q HA -0.046 4.287 4.340 -0.012 0.000 0.210 105 Q C 1.953 178.000 176.000 0.078 0.000 0.972 105 Q CA 1.090 56.917 55.803 0.041 0.000 0.903 105 Q CB -0.302 28.441 28.738 0.007 0.000 0.967 105 Q HN 0.436 nan 8.270 nan 0.000 0.486 106 S N -0.380 115.387 115.700 0.113 0.000 2.453 106 S HA 0.123 4.586 4.470 -0.012 0.000 0.231 106 S C 1.418 176.127 174.600 0.182 0.000 1.005 106 S CA 0.834 59.148 58.200 0.189 0.000 0.949 106 S CB 0.029 63.427 63.200 0.331 0.000 0.774 106 S HN 0.393 nan 8.310 nan 0.000 0.510 107 A N 1.001 123.903 122.820 0.136 0.000 3.201 107 A HA -0.186 4.127 4.320 -0.012 0.000 0.260 107 A C 0.884 178.444 177.584 -0.040 0.000 1.222 107 A CA 1.308 53.403 52.037 0.097 0.000 1.124 107 A CB -2.726 16.380 19.000 0.177 0.000 1.155 107 A HN 1.275 nan 8.150 nan 0.000 0.924 108 M N -3.408 116.163 119.600 -0.048 0.000 3.114 108 M HA 0.526 4.999 4.480 -0.012 0.000 0.386 108 M C 0.562 176.841 176.300 -0.035 0.000 1.417 108 M CA -0.273 54.893 55.300 -0.224 0.000 0.785 108 M CB -0.118 32.244 32.600 -0.397 0.000 1.413 108 M HN 0.327 nan 8.290 nan 0.000 0.498 109 Y N 1.938 122.209 120.300 -0.050 0.000 2.114 109 Y HA -0.275 4.267 4.550 -0.012 0.000 0.282 109 Y C 1.755 177.641 175.900 -0.023 0.000 1.165 109 Y CA 2.617 60.715 58.100 -0.003 0.000 1.148 109 Y CB 0.073 38.531 38.460 -0.004 0.000 0.972 109 Y HN 0.484 nan 8.280 nan 0.000 0.504 110 D N 0.094 120.543 120.400 0.082 0.000 2.123 110 D HA -0.211 4.422 4.640 -0.012 0.000 0.196 110 D C 2.306 178.549 176.300 -0.094 0.000 0.992 110 D CA 1.729 55.728 54.000 -0.001 0.000 0.833 110 D CB -0.458 40.350 40.800 0.013 0.000 0.954 110 D HN 0.417 nan 8.370 nan 0.000 0.455 111 L N 0.284 121.440 121.223 -0.112 0.000 2.141 111 L HA -0.153 4.179 4.340 -0.012 0.000 0.209 111 L C 2.677 179.482 176.870 -0.109 0.000 1.094 111 L CA 0.583 55.360 54.840 -0.105 0.000 0.763 111 L CB -0.325 41.667 42.059 -0.113 0.000 0.908 111 L HN 0.128 nan 8.230 nan 0.000 0.437 112 C N -0.739 118.481 119.300 -0.133 0.000 2.429 112 C HA -0.137 4.316 4.460 -0.012 0.000 0.277 112 C C 2.888 177.751 174.990 -0.212 0.000 1.262 112 C CA 0.417 59.349 59.018 -0.143 0.000 1.733 112 C CB -0.620 27.040 27.740 -0.133 0.000 2.010 112 C HN 0.526 nan 8.230 nan 0.000 0.483 113 Q N 0.459 120.086 119.800 -0.289 0.000 2.079 113 Q HA -0.062 4.271 4.340 -0.012 0.000 0.200 113 Q C 2.483 178.393 176.000 -0.150 0.000 0.974 113 Q CA 1.977 57.639 55.803 -0.235 0.000 0.840 113 Q CB -0.978 27.631 28.738 -0.214 0.000 0.898 113 Q HN 0.752 nan 8.270 nan 0.000 0.430 114 G N 0.555 109.279 108.800 -0.127 0.000 2.440 114 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.218 114 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.218 114 G C 1.519 176.346 174.900 -0.121 0.000 1.154 114 G CA 0.890 45.927 45.100 -0.104 0.000 0.767 114 G HN 0.259 nan 8.290 nan 0.000 0.552 115 M N -0.517 119.004 119.600 -0.132 0.000 2.175 115 M HA 0.046 4.519 4.480 -0.012 0.000 0.264 115 M C 2.607 178.800 176.300 -0.178 0.000 1.063 115 M CA 0.976 56.185 55.300 -0.151 0.000 1.119 115 M CB -0.178 32.327 32.600 -0.158 0.000 1.377 115 M HN 0.155 nan 8.290 nan 0.000 0.415 116 R N 0.450 120.849 120.500 -0.168 0.000 2.115 116 R HA -0.144 4.189 4.340 -0.012 0.000 0.230 116 R C 2.011 178.219 176.300 -0.154 0.000 1.111 116 R CA 1.333 57.341 56.100 -0.155 0.000 0.976 116 R CB 0.002 30.223 30.300 -0.132 0.000 0.870 116 R HN 0.478 nan 8.270 nan 0.000 0.445 117 Q N -0.115 119.596 119.800 -0.149 0.000 2.170 117 Q HA -0.146 4.187 4.340 -0.012 0.000 0.203 117 Q C 1.863 177.738 176.000 -0.207 0.000 0.976 117 Q CA 0.913 56.629 55.803 -0.145 0.000 0.858 117 Q CB 0.086 28.755 28.738 -0.115 0.000 0.907 117 Q HN 0.340 nan 8.270 nan 0.000 0.433 118 I N 0.013 120.428 120.570 -0.258 0.000 2.252 118 I HA -0.200 3.962 4.170 -0.012 0.000 0.245 118 I C 2.362 178.102 176.117 -0.629 0.000 1.102 118 I CA 1.087 62.136 61.300 -0.418 0.000 1.385 118 I CB -1.322 36.447 38.000 -0.385 0.000 1.064 118 I HN 0.111 nan 8.210 nan 0.000 0.414 119 S N 0.235 115.685 115.700 -0.415 0.000 2.368 119 S HA -0.231 4.231 4.470 -0.012 0.000 0.225 119 S C 1.971 176.438 174.600 -0.221 0.000 1.030 119 S CA 1.474 59.504 58.200 -0.284 0.000 0.999 119 S CB -0.062 63.061 63.200 -0.128 0.000 0.844 119 S HN 0.481 nan 8.310 nan 0.000 0.459 120 Q N 0.106 119.794 119.800 -0.187 0.000 2.124 120 Q HA -0.085 4.248 4.340 -0.012 0.000 0.202 120 Q C 2.186 178.095 176.000 -0.151 0.000 0.977 120 Q CA 1.180 56.908 55.803 -0.125 0.000 0.850 120 Q CB -0.097 28.584 28.738 -0.096 0.000 0.901 120 Q HN 0.406 nan 8.270 nan 0.000 0.429 121 E N 0.282 120.348 120.200 -0.224 0.000 2.110 121 E HA -0.140 4.202 4.350 -0.012 0.000 0.193 121 E C 1.699 178.214 176.600 -0.141 0.000 0.988 121 E CA 1.010 57.300 56.400 -0.184 0.000 0.804 121 E CB -0.214 29.350 29.700 -0.227 0.000 0.745 121 E HN 0.442 nan 8.360 nan 0.000 0.458 122 F N 0.246 119.985 119.950 -0.351 0.000 2.161 122 F HA -0.223 4.296 4.527 -0.012 0.000 0.300 122 F C 2.413 177.717 175.800 -0.827 0.000 1.089 122 F CA 0.355 57.957 58.000 -0.664 0.000 1.282 122 F CB -0.048 38.328 39.000 -1.040 0.000 1.010 122 F HN -0.085 nan 8.300 nan 0.000 0.485 123 V N 0.187 119.888 119.914 -0.356 0.000 2.244 123 V HA -0.298 3.815 4.120 -0.012 0.000 0.244 123 V C 2.339 178.420 176.094 -0.020 0.000 1.042 123 V CA 1.952 64.209 62.300 -0.071 0.000 1.006 123 V CB -0.686 31.168 31.823 0.051 0.000 0.641 123 V HN 0.241 nan 8.190 nan 0.000 0.446 124 R N -0.211 120.268 120.500 -0.035 0.000 2.103 124 R HA -0.148 4.185 4.340 -0.012 0.000 0.242 124 R C 2.084 178.388 176.300 0.007 0.000 1.142 124 R CA 1.735 57.829 56.100 -0.009 0.000 0.960 124 R CB -0.232 30.057 30.300 -0.018 0.000 0.858 124 R HN 0.466 nan 8.270 nan 0.000 0.439 125 L N 0.462 121.687 121.223 0.003 0.000 2.558 125 L HA 0.054 4.387 4.340 -0.012 0.000 0.225 125 L C 0.289 177.187 176.870 0.047 0.000 1.128 125 L CA 0.035 54.896 54.840 0.035 0.000 0.868 125 L CB 0.104 42.199 42.059 0.059 0.000 1.006 125 L HN 0.258 nan 8.230 nan 0.000 0.454 126 Q N 0.299 120.117 119.800 0.030 0.000 2.451 126 Q HA -0.165 4.168 4.340 -0.012 0.000 0.305 126 Q C -0.227 175.845 176.000 0.120 0.000 1.345 126 Q CA 0.360 56.223 55.803 0.101 0.000 0.854 126 Q CB -2.143 26.657 28.738 0.103 0.000 1.162 126 Q HN 0.209 nan 8.270 nan 0.000 0.440 127 V N 1.365 121.316 119.914 0.062 0.000 2.694 127 V HA 0.011 4.124 4.120 -0.012 0.000 0.306 127 V C 1.557 177.817 176.094 0.277 0.000 1.054 127 V CA 1.200 63.577 62.300 0.128 0.000 1.161 127 V CB 0.833 32.696 31.823 0.066 0.000 0.916 127 V HN 0.555 nan 8.190 nan 0.000 0.490 128 T N 2.328 117.016 114.554 0.224 0.000 2.874 128 T HA 0.238 4.580 4.350 -0.012 0.000 0.281 128 T C 0.772 175.616 174.700 0.240 0.000 0.994 128 T CA -0.229 62.036 62.100 0.274 0.000 1.015 128 T CB 0.656 69.625 68.868 0.168 0.000 1.028 128 T HN 0.506 nan 8.240 nan 0.000 0.523 129 Y N 0.993 121.376 120.300 0.139 0.000 2.181 129 Y HA -0.068 4.475 4.550 -0.011 0.000 0.288 129 Y C 2.373 178.195 175.900 -0.130 0.000 1.146 129 Y CA 1.888 59.910 58.100 -0.130 0.000 1.164 129 Y CB -0.468 38.023 38.460 0.052 0.000 0.982 129 Y HN 0.863 nan 8.280 nan 0.000 0.515 130 E N -0.156 119.995 120.200 -0.082 0.000 2.047 130 E HA -0.217 4.126 4.350 -0.012 0.000 0.191 130 E C 2.042 178.553 176.600 -0.149 0.000 0.987 130 E CA 1.478 57.788 56.400 -0.151 0.000 0.799 130 E CB -0.203 29.487 29.700 -0.018 0.000 0.752 130 E HN 0.629 nan 8.360 nan 0.000 0.449 131 E N 0.396 120.559 120.200 -0.061 0.000 2.085 131 E HA -0.210 4.133 4.350 -0.012 0.000 0.194 131 E C 1.914 178.466 176.600 -0.079 0.000 0.994 131 E CA 1.062 57.444 56.400 -0.031 0.000 0.801 131 E CB -0.258 29.465 29.700 0.038 0.000 0.743 131 E HN 0.196 nan 8.360 nan 0.000 0.453 132 F N 1.650 121.392 119.950 -0.346 0.000 2.095 132 F HA -0.191 4.329 4.527 -0.011 0.000 0.298 132 F C 1.890 177.487 175.800 -0.337 0.000 1.104 132 F CA 1.356 59.081 58.000 -0.457 0.000 1.232 132 F CB -0.252 38.008 39.000 -1.232 0.000 0.987 132 F HN -0.095 nan 8.300 nan 0.000 0.475 133 L N -0.600 120.201 121.223 -0.704 0.000 2.046 133 L HA -0.296 4.036 4.340 -0.012 0.000 0.208 133 L C 2.655 179.288 176.870 -0.396 0.000 1.077 133 L CA 1.473 55.915 54.840 -0.663 0.000 0.747 133 L CB -1.109 40.639 42.059 -0.519 0.000 0.896 133 L HN 0.311 nan 8.230 nan 0.000 0.432 134 C N -0.559 118.589 119.300 -0.253 0.000 2.453 134 C HA -0.157 4.296 4.460 -0.012 0.000 0.277 134 C C 2.874 177.762 174.990 -0.170 0.000 1.262 134 C CA 0.625 59.565 59.018 -0.130 0.000 1.718 134 C CB -0.637 27.082 27.740 -0.035 0.000 2.031 134 C HN 0.482 nan 8.230 nan 0.000 0.480 135 M N 0.730 120.218 119.600 -0.187 0.000 2.108 135 M HA -0.216 4.257 4.480 -0.012 0.000 0.261 135 M C 2.277 178.343 176.300 -0.389 0.000 1.066 135 M CA 1.820 56.983 55.300 -0.227 0.000 1.107 135 M CB -0.525 32.040 32.600 -0.058 0.000 1.356 135 M HN 0.348 nan 8.290 nan 0.000 0.406 136 K N 0.316 120.460 120.400 -0.426 0.000 2.074 136 K HA -0.162 4.151 4.320 -0.012 0.000 0.209 136 K C 1.599 178.082 176.600 -0.195 0.000 1.048 136 K CA 1.593 57.628 56.287 -0.420 0.000 0.926 136 K CB -0.127 32.038 32.500 -0.558 0.000 0.713 136 K HN 0.147 nan 8.250 nan 0.000 0.444 137 V N 1.487 121.309 119.914 -0.153 0.000 2.343 137 V HA -0.255 3.857 4.120 -0.012 0.000 0.247 137 V C 2.273 178.259 176.094 -0.180 0.000 1.051 137 V CA 1.706 63.889 62.300 -0.196 0.000 1.036 137 V CB -0.448 30.989 31.823 -0.642 0.000 0.654 137 V HN 0.337 nan 8.190 nan 0.000 0.451 138 L N -0.910 120.222 121.223 -0.151 0.000 2.079 138 L HA -0.223 4.110 4.340 -0.012 0.000 0.210 138 L C 2.495 179.353 176.870 -0.020 0.000 1.081 138 L CA 1.115 55.935 54.840 -0.033 0.000 0.752 138 L CB -0.627 41.443 42.059 0.018 0.000 0.896 138 L HN 0.309 nan 8.230 nan 0.000 0.433 139 L N -0.432 120.713 121.223 -0.131 0.000 2.042 139 L HA -0.224 4.108 4.340 -0.012 0.000 0.210 139 L C 2.368 179.239 176.870 0.002 0.000 1.076 139 L CA 1.556 56.317 54.840 -0.133 0.000 0.749 139 L CB -0.870 41.015 42.059 -0.291 0.000 0.893 139 L HN 0.198 nan 8.230 nan 0.000 0.432 140 L N -0.960 120.287 121.223 0.040 0.000 2.265 140 L HA -0.123 4.210 4.340 -0.012 0.000 0.215 140 L C 1.341 178.328 176.870 0.195 0.000 1.117 140 L CA 1.647 56.561 54.840 0.122 0.000 0.782 140 L CB -0.239 41.877 42.059 0.096 0.000 0.914 140 L HN 0.222 nan 8.230 nan 0.000 0.441 141 L N -1.437 119.897 121.223 0.184 0.000 3.062 141 L HA 0.303 4.636 4.340 -0.012 0.000 0.255 141 L C 0.941 178.003 176.870 0.320 0.000 1.274 141 L CA -0.059 54.986 54.840 0.340 0.000 1.047 141 L CB -0.139 42.028 42.059 0.180 0.000 1.402 141 L HN -0.014 nan 8.230 nan 0.000 0.550 142 S N -0.990 114.844 115.700 0.222 0.000 2.701 142 S HA 0.166 4.629 4.470 -0.012 0.000 0.242 142 S C 0.494 175.202 174.600 0.180 0.000 1.025 142 S CA -0.065 58.252 58.200 0.196 0.000 1.016 142 S CB 0.837 64.153 63.200 0.194 0.000 0.977 142 S HN 0.272 nan 8.310 nan 0.000 0.546 143 T N 2.654 117.294 114.554 0.143 0.000 2.963 143 T HA 0.543 4.885 4.350 -0.012 0.000 0.328 143 T C -0.326 174.364 174.700 -0.017 0.000 1.048 143 T CA -0.499 61.620 62.100 0.032 0.000 1.033 143 T CB 1.303 70.207 68.868 0.059 0.000 1.010 143 T HN 0.151 nan 8.240 nan 0.000 0.469 144 V N 1.497 121.343 119.914 -0.113 0.000 3.046 144 V HA 0.866 4.979 4.120 -0.012 0.000 0.316 144 V C -3.085 172.910 176.094 -0.165 0.000 1.104 144 V CA -3.503 58.725 62.300 -0.120 0.000 1.006 144 V CB 1.764 33.464 31.823 -0.206 0.000 1.058 144 V HN 0.352 nan 8.190 nan 0.000 0.440 145 P HA 0.307 nan 4.420 nan 0.000 0.271 145 P C 0.212 177.471 177.300 -0.068 0.000 1.216 145 P CA -0.156 62.937 63.100 -0.013 0.000 0.771 145 P CB 0.561 32.306 31.700 0.074 0.000 0.864 146 K N 1.577 121.935 120.400 -0.070 0.000 2.103 146 K HA -0.164 4.149 4.320 -0.012 0.000 0.207 146 K C 0.831 177.402 176.600 -0.048 0.000 1.048 146 K CA 1.510 57.758 56.287 -0.065 0.000 0.930 146 K CB -0.235 32.231 32.500 -0.056 0.000 0.716 146 K HN 0.509 nan 8.250 nan 0.000 0.444 147 D N -0.264 120.116 120.400 -0.033 0.000 2.347 147 D HA 0.037 4.669 4.640 -0.012 0.000 0.215 147 D C 0.878 177.154 176.300 -0.040 0.000 0.976 147 D CA 0.853 54.835 54.000 -0.030 0.000 0.884 147 D CB 0.327 41.116 40.800 -0.018 0.000 0.915 147 D HN 0.350 nan 8.370 nan 0.000 0.526 148 G N -0.157 108.610 108.800 -0.055 0.000 2.612 148 G HA2 -0.124 3.828 3.960 -0.012 0.000 0.686 148 G HA3 -0.124 3.828 3.960 -0.012 0.000 0.686 148 G C -0.884 173.962 174.900 -0.090 0.000 1.274 148 G CA -0.887 44.166 45.100 -0.078 0.000 0.849 148 G HN 0.135 nan 8.290 nan 0.000 0.595 149 L N 0.036 121.181 121.223 -0.130 0.000 2.387 149 L HA 0.520 4.853 4.340 -0.012 0.000 0.266 149 L C 1.790 178.607 176.870 -0.088 0.000 1.059 149 L CA -0.995 53.766 54.840 -0.131 0.000 0.801 149 L CB 1.434 43.349 42.059 -0.240 0.000 1.223 149 L HN 0.769 nan 8.230 nan 0.000 0.456 150 K N -0.096 120.253 120.400 -0.084 0.000 2.167 150 K HA 0.024 4.337 4.320 -0.012 0.000 0.203 150 K C 0.726 177.279 176.600 -0.079 0.000 1.052 150 K CA 0.844 57.059 56.287 -0.121 0.000 0.956 150 K CB 0.126 32.474 32.500 -0.253 0.000 0.735 150 K HN 0.440 nan 8.250 nan 0.000 0.451 151 S N 1.509 117.195 115.700 -0.024 0.000 2.519 151 S HA 0.047 4.510 4.470 -0.012 0.000 0.245 151 S C 0.792 175.434 174.600 0.071 0.000 1.152 151 S CA -0.311 57.903 58.200 0.023 0.000 1.175 151 S CB 0.606 63.835 63.200 0.049 0.000 0.829 151 S HN 0.164 nan 8.310 nan 0.000 0.472 152 Q N 3.272 123.095 119.800 0.039 0.000 2.082 152 Q HA -0.226 4.107 4.340 -0.012 0.000 0.211 152 Q C 2.056 178.149 176.000 0.154 0.000 1.002 152 Q CA 2.525 58.379 55.803 0.084 0.000 0.868 152 Q CB -0.682 28.072 28.738 0.027 0.000 0.931 152 Q HN 0.641 nan 8.270 nan 0.000 0.414 153 A N -0.863 122.009 122.820 0.086 0.000 1.877 153 A HA -0.168 4.145 4.320 -0.012 0.000 0.216 153 A C 2.317 179.945 177.584 0.074 0.000 1.186 153 A CA 1.981 54.059 52.037 0.068 0.000 0.620 153 A CB -1.204 17.816 19.000 0.033 0.000 0.822 153 A HN 0.466 nan 8.150 nan 0.000 0.443 154 S N -1.551 114.195 115.700 0.077 0.000 2.383 154 S HA -0.177 4.286 4.470 -0.012 0.000 0.229 154 S C 1.735 176.394 174.600 0.098 0.000 1.030 154 S CA 1.701 59.940 58.200 0.066 0.000 1.002 154 S CB -0.546 62.688 63.200 0.057 0.000 0.829 154 S HN 0.584 nan 8.310 nan 0.000 0.467 155 F N 2.456 122.411 119.950 0.008 0.000 2.075 155 F HA -0.074 4.447 4.527 -0.009 0.000 0.297 155 F C 1.928 177.749 175.800 0.035 0.000 1.113 155 F CA 2.098 60.114 58.000 0.028 0.000 1.218 155 F CB -0.727 38.287 39.000 0.024 0.000 0.984 155 F HN 0.174 nan 8.300 nan 0.000 0.472 156 D N 0.355 120.769 120.400 0.024 0.000 2.123 156 D HA -0.233 4.400 4.640 -0.012 0.000 0.196 156 D C 2.175 178.394 176.300 -0.136 0.000 0.992 156 D CA 1.642 55.589 54.000 -0.088 0.000 0.833 156 D CB -0.548 40.283 40.800 0.051 0.000 0.954 156 D HN 0.564 nan 8.370 nan 0.000 0.455 157 E N 0.003 120.156 120.200 -0.078 0.000 2.051 157 E HA -0.172 4.171 4.350 -0.012 0.000 0.192 157 E C 2.112 178.645 176.600 -0.111 0.000 0.991 157 E CA 0.624 56.979 56.400 -0.075 0.000 0.799 157 E CB -0.114 29.559 29.700 -0.045 0.000 0.748 157 E HN 0.191 nan 8.360 nan 0.000 0.449 158 M N 0.532 120.061 119.600 -0.119 0.000 2.080 158 M HA -0.247 4.226 4.480 -0.012 0.000 0.260 158 M C 2.497 178.756 176.300 -0.068 0.000 1.068 158 M CA 1.755 57.002 55.300 -0.089 0.000 1.109 158 M CB -0.130 32.465 32.600 -0.008 0.000 1.342 158 M HN -0.022 nan 8.290 nan 0.000 0.405 159 R N -0.162 120.204 120.500 -0.223 0.000 2.083 159 R HA -0.169 4.164 4.340 -0.012 0.000 0.237 159 R C 2.158 178.440 176.300 -0.031 0.000 1.137 159 R CA 1.975 57.973 56.100 -0.169 0.000 0.951 159 R CB -0.139 29.907 30.300 -0.424 0.000 0.851 159 R HN 0.384 nan 8.270 nan 0.000 0.434 160 M N 0.937 120.495 119.600 -0.070 0.000 2.117 160 M HA -0.152 4.321 4.480 -0.012 0.000 0.262 160 M C 1.678 177.959 176.300 -0.032 0.000 1.065 160 M CA 1.477 56.763 55.300 -0.023 0.000 1.114 160 M CB -1.150 31.425 32.600 -0.041 0.000 1.361 160 M HN 0.185 nan 8.290 nan 0.000 0.408 161 N N -0.253 118.383 118.700 -0.107 0.000 2.120 161 N HA -0.174 4.558 4.740 -0.012 0.000 0.188 161 N C 1.688 177.067 175.510 -0.218 0.000 1.024 161 N CA 1.444 54.374 53.050 -0.199 0.000 0.852 161 N CB -0.554 37.733 38.487 -0.332 0.000 1.003 161 N HN 0.381 nan 8.380 nan 0.000 0.424 162 Y N 1.290 121.571 120.300 -0.032 0.000 2.373 162 Y HA 0.093 4.635 4.550 -0.013 0.000 0.293 162 Y C 2.290 178.200 175.900 0.017 0.000 1.129 162 Y CA 0.301 58.386 58.100 -0.024 0.000 1.226 162 Y CB -0.343 38.091 38.460 -0.044 0.000 1.000 162 Y HN 0.028 nan 8.280 nan 0.000 0.549 163 I N -0.245 120.433 120.570 0.181 0.000 2.252 163 I HA -0.302 3.861 4.170 -0.012 0.000 0.245 163 I C 2.156 178.369 176.117 0.159 0.000 1.102 163 I CA 1.415 62.841 61.300 0.211 0.000 1.385 163 I CB -0.314 37.847 38.000 0.269 0.000 1.064 163 I HN 0.132 nan 8.210 nan 0.000 0.414 164 K N 0.362 120.810 120.400 0.080 0.000 2.097 164 K HA -0.228 4.085 4.320 -0.012 0.000 0.206 164 K C 2.046 178.674 176.600 0.048 0.000 1.049 164 K CA 1.320 57.633 56.287 0.044 0.000 0.933 164 K CB -0.129 32.370 32.500 -0.002 0.000 0.717 164 K HN 0.085 nan 8.250 nan 0.000 0.442 165 E N 1.349 121.570 120.200 0.035 0.000 2.118 165 E HA -0.187 4.156 4.350 -0.012 0.000 0.195 165 E C 1.759 178.400 176.600 0.068 0.000 0.992 165 E CA 0.762 57.185 56.400 0.039 0.000 0.804 165 E CB -0.162 29.564 29.700 0.044 0.000 0.741 165 E HN 0.118 nan 8.360 nan 0.000 0.458 166 L N 0.646 121.927 121.223 0.096 0.000 2.017 166 L HA -0.139 4.194 4.340 -0.012 0.000 0.208 166 L C 2.081 179.025 176.870 0.124 0.000 1.073 166 L CA 1.772 56.669 54.840 0.094 0.000 0.745 166 L CB -0.417 41.700 42.059 0.096 0.000 0.894 166 L HN 0.023 nan 8.230 nan 0.000 0.432 167 R N -0.294 120.298 120.500 0.154 0.000 2.091 167 R HA -0.176 4.157 4.340 -0.012 0.000 0.238 167 R C 2.384 178.741 176.300 0.094 0.000 1.136 167 R CA 1.717 57.904 56.100 0.145 0.000 0.959 167 R CB -0.708 29.646 30.300 0.091 0.000 0.856 167 R HN 0.441 nan 8.270 nan 0.000 0.437 168 R N 0.265 120.806 120.500 0.068 0.000 2.083 168 R HA -0.109 4.223 4.340 -0.012 0.000 0.237 168 R C 2.364 178.695 176.300 0.053 0.000 1.137 168 R CA 1.619 57.750 56.100 0.051 0.000 0.951 168 R CB -0.407 29.917 30.300 0.040 0.000 0.851 168 R HN 0.251 nan 8.270 nan 0.000 0.434 169 A N 1.126 123.978 122.820 0.055 0.000 1.908 169 A HA -0.114 4.199 4.320 -0.012 0.000 0.218 169 A C 1.353 178.974 177.584 0.061 0.000 1.181 169 A CA 1.019 53.085 52.037 0.049 0.000 0.627 169 A CB -0.475 18.546 19.000 0.035 0.000 0.818 169 A HN 0.176 nan 8.150 nan 0.000 0.445 175 N N 0.967 119.655 118.700 -0.020 0.000 6.155 175 N HA -0.116 4.616 4.740 -0.012 0.000 0.403 175 N C -0.919 174.547 175.510 -0.074 0.000 1.249 175 N CA 0.759 53.786 53.050 -0.039 0.000 2.077 175 N CB -0.739 37.731 38.487 -0.029 0.000 0.689 175 N HN 0.589 nan 8.380 nan 0.000 0.526 176 N N 0.204 118.842 118.700 -0.104 0.000 2.463 176 N HA 0.237 4.970 4.740 -0.012 0.000 0.270 176 N C 0.711 176.052 175.510 -0.282 0.000 1.205 176 N CA 0.363 53.315 53.050 -0.163 0.000 0.974 176 N CB 0.881 39.279 38.487 -0.149 0.000 1.197 176 N HN 0.476 nan 8.380 nan 0.000 0.504 177 S N 0.973 116.426 115.700 -0.412 0.000 2.359 177 S HA -0.165 4.297 4.470 -0.012 0.000 0.224 177 S C 1.842 175.629 174.600 -1.355 0.000 1.035 177 S CA 1.527 59.251 58.200 -0.794 0.000 1.018 177 S CB -0.429 62.296 63.200 -0.793 0.000 0.876 177 S HN 0.731 nan 8.310 nan 0.000 0.448 178 S N 0.844 115.939 115.700 -1.008 0.000 2.368 178 S HA -0.142 4.321 4.470 -0.012 0.000 0.225 178 S C 1.975 176.438 174.600 -0.229 0.000 1.030 178 S CA 1.241 59.061 58.200 -0.633 0.000 0.999 178 S CB -0.305 62.749 63.200 -0.244 0.000 0.844 178 S HN 0.530 nan 8.310 nan 0.000 0.459 179 Q N 0.516 120.196 119.800 -0.200 0.000 2.170 179 Q HA -0.039 4.294 4.340 -0.012 0.000 0.203 179 Q C 1.864 177.856 176.000 -0.014 0.000 0.976 179 Q CA 1.407 57.171 55.803 -0.065 0.000 0.858 179 Q CB -0.175 28.525 28.738 -0.064 0.000 0.907 179 Q HN 0.458 nan 8.270 nan 0.000 0.433 180 N N -0.503 118.140 118.700 -0.095 0.000 2.270 180 N HA -0.123 4.610 4.740 -0.012 0.000 0.181 180 N C 1.145 176.790 175.510 0.226 0.000 1.016 180 N CA 0.854 53.917 53.050 0.023 0.000 0.870 180 N CB -0.080 38.377 38.487 -0.049 0.000 0.979 180 N HN 0.359 nan 8.380 nan 0.000 0.431 181 W N 1.840 123.199 121.300 0.098 0.000 2.379 181 W HA 0.025 4.678 4.660 -0.010 0.000 0.307 181 W C 2.316 178.968 176.519 0.221 0.000 1.200 181 W CA 0.315 57.743 57.345 0.137 0.000 1.297 181 W CB -1.218 28.288 29.460 0.076 0.000 1.140 181 W HN 0.270 nan 8.180 nan 0.000 0.507 182 Q N 0.615 120.640 119.800 0.375 0.000 2.124 182 Q HA -0.245 4.088 4.340 -0.012 0.000 0.202 182 Q C 2.352 178.521 176.000 0.281 0.000 0.977 182 Q CA 1.972 57.931 55.803 0.261 0.000 0.850 182 Q CB -0.098 28.722 28.738 0.137 0.000 0.901 182 Q HN -0.032 nan 8.270 nan 0.000 0.429 183 R N -0.095 120.553 120.500 0.247 0.000 2.066 183 R HA -0.141 4.192 4.340 -0.012 0.000 0.232 183 R C 1.904 178.345 176.300 0.235 0.000 1.131 183 R CA 1.733 57.955 56.100 0.203 0.000 0.955 183 R CB -0.950 29.447 30.300 0.161 0.000 0.851 183 R HN 0.399 nan 8.270 nan 0.000 0.432 184 F N -0.095 119.958 119.950 0.172 0.000 2.126 184 F HA -0.225 4.294 4.527 -0.013 0.000 0.299 184 F C 1.934 177.828 175.800 0.157 0.000 1.096 184 F CA 1.877 59.955 58.000 0.129 0.000 1.255 184 F CB -0.650 38.441 39.000 0.150 0.000 0.997 184 F HN 0.173 nan 8.300 nan 0.000 0.479 185 Y N 1.192 121.655 120.300 0.272 0.000 2.097 185 Y HA -0.309 4.234 4.550 -0.011 0.000 0.282 185 Y C 2.575 178.545 175.900 0.117 0.000 1.152 185 Y CA 2.382 60.647 58.100 0.276 0.000 1.136 185 Y CB -0.628 38.016 38.460 0.307 0.000 0.975 185 Y HN 0.193 nan 8.280 nan 0.000 0.498 186 Q N -0.136 119.847 119.800 0.306 0.000 2.084 186 Q HA -0.194 4.139 4.340 -0.012 0.000 0.202 186 Q C 2.331 178.329 176.000 -0.002 0.000 0.978 186 Q CA 1.895 57.783 55.803 0.143 0.000 0.844 186 Q CB -0.246 28.581 28.738 0.149 0.000 0.898 186 Q HN 0.529 nan 8.270 nan 0.000 0.426 187 L N 0.453 121.648 121.223 -0.047 0.000 2.141 187 L HA -0.131 4.202 4.340 -0.012 0.000 0.209 187 L C 2.587 179.305 176.870 -0.253 0.000 1.094 187 L CA 1.526 56.303 54.840 -0.105 0.000 0.763 187 L CB -0.750 41.244 42.059 -0.109 0.000 0.908 187 L HN 0.419 nan 8.230 nan 0.000 0.437 188 T N -4.160 110.129 114.554 -0.441 0.000 3.023 188 T HA -0.066 4.277 4.350 -0.012 0.000 0.266 188 T C 1.905 176.540 174.700 -0.110 0.000 1.093 188 T CA 0.260 62.024 62.100 -0.560 0.000 1.129 188 T CB -0.012 68.212 68.868 -1.075 0.000 0.899 188 T HN 0.040 nan 8.240 nan 0.000 0.491 189 K N 0.826 121.162 120.400 -0.108 0.000 2.057 189 K HA 0.118 4.431 4.320 -0.012 0.000 0.206 189 K C 2.163 178.706 176.600 -0.095 0.000 1.050 189 K CA 0.718 56.871 56.287 -0.223 0.000 0.935 189 K CB -0.732 31.546 32.500 -0.370 0.000 0.715 189 K HN 0.344 nan 8.250 nan 0.000 0.439 190 L N 1.399 122.578 121.223 -0.073 0.000 2.046 190 L HA -0.110 4.222 4.340 -0.012 0.000 0.208 190 L C 2.065 178.920 176.870 -0.025 0.000 1.077 190 L CA 1.403 56.224 54.840 -0.031 0.000 0.747 190 L CB -0.500 41.576 42.059 0.028 0.000 0.896 190 L HN 0.068 nan 8.230 nan 0.000 0.432 191 L N -0.680 120.505 121.223 -0.063 0.000 2.017 191 L HA -0.225 4.108 4.340 -0.012 0.000 0.208 191 L C 2.255 179.093 176.870 -0.055 0.000 1.073 191 L CA 1.474 56.250 54.840 -0.107 0.000 0.745 191 L CB -0.847 41.123 42.059 -0.147 0.000 0.894 191 L HN 0.266 nan 8.230 nan 0.000 0.432 192 D N -0.401 120.043 120.400 0.074 0.000 2.144 192 D HA -0.159 4.473 4.640 -0.012 0.000 0.199 192 D C 2.385 178.736 176.300 0.085 0.000 0.984 192 D CA 1.590 55.697 54.000 0.177 0.000 0.834 192 D CB -0.122 40.806 40.800 0.214 0.000 0.955 192 D HN 0.327 nan 8.370 nan 0.000 0.465 193 S N -0.148 115.553 115.700 0.002 0.000 2.419 193 S HA -0.160 4.303 4.470 -0.012 0.000 0.233 193 S C 1.928 176.496 174.600 -0.054 0.000 1.016 193 S CA 0.676 58.864 58.200 -0.021 0.000 0.974 193 S CB -0.244 62.930 63.200 -0.043 0.000 0.786 193 S HN 0.056 nan 8.310 nan 0.000 0.492 194 M N 1.793 121.316 119.600 -0.128 0.000 2.149 194 M HA -0.094 4.378 4.480 -0.012 0.000 0.261 194 M C 2.110 178.294 176.300 -0.192 0.000 1.064 194 M CA 1.529 56.718 55.300 -0.184 0.000 1.102 194 M CB -1.812 30.617 32.600 -0.284 0.000 1.369 194 M HN 0.477 nan 8.290 nan 0.000 0.408 195 H N 0.282 119.329 119.070 -0.039 0.000 2.319 195 H HA -0.140 4.411 4.556 -0.010 0.000 0.299 195 H C 1.709 177.009 175.328 -0.046 0.000 1.092 195 H CA 1.593 57.614 56.048 -0.045 0.000 1.302 195 H CB -0.413 29.327 29.762 -0.037 0.000 1.373 195 H HN 0.373 nan 8.280 nan 0.000 0.497 196 D N 0.531 120.975 120.400 0.073 0.000 2.117 196 D HA -0.105 4.528 4.640 -0.012 0.000 0.198 196 D C 2.439 178.733 176.300 -0.009 0.000 0.982 196 D CA 0.341 54.356 54.000 0.025 0.000 0.828 196 D CB -0.418 40.390 40.800 0.013 0.000 0.967 196 D HN 0.157 nan 8.370 nan 0.000 0.464 197 L N 0.730 121.934 121.223 -0.031 0.000 2.012 197 L HA -0.148 4.185 4.340 -0.012 0.000 0.210 197 L C 2.258 179.091 176.870 -0.063 0.000 1.073 197 L CA 1.366 56.175 54.840 -0.052 0.000 0.748 197 L CB -0.511 41.508 42.059 -0.066 0.000 0.891 197 L HN -0.136 nan 8.230 nan 0.000 0.431 198 V N 0.138 120.007 119.914 -0.075 0.000 2.407 198 V HA -0.213 3.900 4.120 -0.012 0.000 0.248 198 V C 2.619 178.654 176.094 -0.098 0.000 1.055 198 V CA 1.696 63.930 62.300 -0.109 0.000 1.049 198 V CB -1.534 30.216 31.823 -0.122 0.000 0.662 198 V HN 0.662 nan 8.190 nan 0.000 0.455 199 G N 0.169 108.942 108.800 -0.045 0.000 2.476 199 G HA2 -0.221 3.732 3.960 -0.012 0.000 0.218 199 G HA3 -0.221 3.732 3.960 -0.012 0.000 0.218 199 G C 1.626 176.503 174.900 -0.038 0.000 1.164 199 G CA 1.056 46.139 45.100 -0.029 0.000 0.768 199 G HN 0.587 nan 8.290 nan 0.000 0.560 200 G N 0.581 109.363 108.800 -0.030 0.000 2.408 200 G HA2 -0.086 3.867 3.960 -0.012 0.000 0.217 200 G HA3 -0.086 3.867 3.960 -0.012 0.000 0.217 200 G C 1.833 176.724 174.900 -0.015 0.000 1.150 200 G CA 0.704 45.793 45.100 -0.018 0.000 0.776 200 G HN 0.424 nan 8.290 nan 0.000 0.542 201 L N -0.134 121.059 121.223 -0.049 0.000 2.017 201 L HA 0.002 4.335 4.340 -0.012 0.000 0.208 201 L C 2.896 179.716 176.870 -0.083 0.000 1.073 201 L CA 0.610 55.429 54.840 -0.036 0.000 0.745 201 L CB -0.413 41.597 42.059 -0.081 0.000 0.894 201 L HN 0.169 nan 8.230 nan 0.000 0.432 202 L N -0.523 120.559 121.223 -0.235 0.000 2.083 202 L HA -0.246 4.087 4.340 -0.012 0.000 0.209 202 L C 2.720 179.265 176.870 -0.541 0.000 1.083 202 L CA 1.201 55.714 54.840 -0.545 0.000 0.752 202 L CB -0.432 41.264 42.059 -0.604 0.000 0.899 202 L HN 0.400 nan 8.230 nan 0.000 0.433 203 Q N -0.277 119.433 119.800 -0.150 0.000 2.084 203 Q HA -0.265 4.068 4.340 -0.012 0.000 0.202 203 Q C 2.207 178.337 176.000 0.216 0.000 0.978 203 Q CA 1.881 57.725 55.803 0.070 0.000 0.844 203 Q CB -0.152 28.653 28.738 0.110 0.000 0.898 203 Q HN 0.397 nan 8.270 nan 0.000 0.426 204 F N 0.283 120.258 119.950 0.043 0.000 2.206 204 F HA -0.163 4.357 4.527 -0.013 0.000 0.298 204 F C 2.344 178.283 175.800 0.233 0.000 1.090 204 F CA 1.013 59.101 58.000 0.147 0.000 1.323 204 F CB -0.843 38.214 39.000 0.096 0.000 1.028 204 F HN 0.345 nan 8.300 nan 0.000 0.492 205 C N 0.284 119.680 119.300 0.159 0.000 2.413 205 C HA -0.228 4.225 4.460 -0.012 0.000 0.277 205 C C 2.884 178.058 174.990 0.306 0.000 1.228 205 C CA 1.199 60.332 59.018 0.193 0.000 1.731 205 C CB -1.697 26.108 27.740 0.109 0.000 2.042 205 C HN 0.440 nan 8.230 nan 0.000 0.468 206 F N -0.127 119.950 119.950 0.212 0.000 2.171 206 F HA 0.000 4.520 4.527 -0.013 0.000 0.300 206 F C 2.266 178.188 175.800 0.203 0.000 1.090 206 F CA 1.475 59.590 58.000 0.192 0.000 1.293 206 F CB -1.868 37.229 39.000 0.162 0.000 1.013 206 F HN 0.364 nan 8.300 nan 0.000 0.486 207 Y N 1.478 121.928 120.300 0.250 0.000 2.181 207 Y HA -0.246 4.296 4.550 -0.013 0.000 0.288 207 Y C 2.751 178.669 175.900 0.030 0.000 1.146 207 Y CA 2.287 60.459 58.100 0.121 0.000 1.164 207 Y CB -0.695 37.821 38.460 0.093 0.000 0.982 207 Y HN 0.146 nan 8.280 nan 0.000 0.515 208 T N -2.272 112.282 114.554 -0.002 0.000 2.904 208 T HA -0.195 4.148 4.350 -0.012 0.000 0.267 208 T C 1.787 176.548 174.700 0.101 0.000 1.059 208 T CA 1.039 63.122 62.100 -0.029 0.000 1.137 208 T CB -1.113 67.728 68.868 -0.046 0.000 0.879 208 T HN 0.376 nan 8.240 nan 0.000 0.467 209 F N 2.267 122.172 119.950 -0.074 0.000 2.113 209 F HA 0.041 4.561 4.527 -0.012 0.000 0.297 209 F C 2.216 177.842 175.800 -0.290 0.000 1.103 209 F CA 0.710 58.415 58.000 -0.492 0.000 1.248 209 F CB -0.588 38.117 39.000 -0.492 0.000 0.999 209 F HN -0.010 nan 8.300 nan 0.000 0.475 210 V N 0.204 119.971 119.914 -0.245 0.000 2.343 210 V HA -0.288 3.825 4.120 -0.012 0.000 0.247 210 V C 1.555 177.442 176.094 -0.346 0.000 1.051 210 V CA 2.182 64.300 62.300 -0.304 0.000 1.036 210 V CB -0.619 31.131 31.823 -0.122 0.000 0.654 210 V HN 0.422 nan 8.190 nan 0.000 0.451 211 Q N -1.097 118.506 119.800 -0.328 0.000 2.201 211 Q HA 0.186 4.519 4.340 -0.012 0.000 0.236 211 Q C 1.849 177.742 176.000 -0.178 0.000 0.857 211 Q CA 0.250 55.897 55.803 -0.259 0.000 1.025 211 Q CB 0.604 29.164 28.738 -0.297 0.000 1.124 211 Q HN 0.552 nan 8.270 nan 0.000 0.473 212 S N 1.251 116.831 115.700 -0.200 0.000 2.389 212 S HA -0.288 4.175 4.470 -0.012 0.000 0.229 212 S C 1.833 176.416 174.600 -0.028 0.000 1.048 212 S CA 1.709 59.876 58.200 -0.055 0.000 1.117 212 S CB 0.145 63.273 63.200 -0.120 0.000 1.020 212 S HN 0.402 nan 8.310 nan 0.000 0.430 213 Q N 0.703 120.459 119.800 -0.073 0.000 2.084 213 Q HA 0.040 4.372 4.340 -0.012 0.000 0.202 213 Q C 2.563 178.545 176.000 -0.031 0.000 0.978 213 Q CA 1.584 57.362 55.803 -0.041 0.000 0.844 213 Q CB -1.085 27.619 28.738 -0.056 0.000 0.898 213 Q HN 0.711 nan 8.270 nan 0.000 0.426 214 A N 0.402 123.192 122.820 -0.050 0.000 2.015 214 A HA -0.054 4.258 4.320 -0.012 0.000 0.219 214 A C 2.024 179.600 177.584 -0.014 0.000 1.163 214 A CA 0.865 52.881 52.037 -0.034 0.000 0.646 214 A CB -0.349 18.620 19.000 -0.051 0.000 0.806 214 A HN 0.311 nan 8.150 nan 0.000 0.448 215 L N -1.302 119.912 121.223 -0.015 0.000 2.585 215 L HA 0.106 4.439 4.340 -0.012 0.000 0.226 215 L C 0.536 177.427 176.870 0.036 0.000 1.113 215 L CA 0.323 55.172 54.840 0.016 0.000 0.876 215 L CB -0.008 42.057 42.059 0.010 0.000 1.072 215 L HN 0.259 nan 8.230 nan 0.000 0.468 216 S N 0.284 116.002 115.700 0.030 0.000 3.706 216 S HA -0.111 4.351 4.470 -0.012 0.000 0.363 216 S C -0.083 174.548 174.600 0.052 0.000 0.999 216 S CA 0.068 58.293 58.200 0.041 0.000 1.143 216 S CB -1.341 61.884 63.200 0.042 0.000 0.902 216 S HN 0.156 nan 8.310 nan 0.000 0.476 217 V N 1.627 121.579 119.914 0.063 0.000 2.350 217 V HA 0.302 4.415 4.120 -0.012 0.000 0.285 217 V C 0.508 176.644 176.094 0.069 0.000 1.014 217 V CA -0.595 61.727 62.300 0.037 0.000 0.831 217 V CB 1.647 33.505 31.823 0.058 0.000 1.000 217 V HN 0.433 nan 8.190 nan 0.000 0.433 218 E N 3.794 123.983 120.200 -0.019 0.000 2.319 218 E HA 0.573 4.915 4.350 -0.012 0.000 0.268 218 E C -1.421 175.121 176.600 -0.098 0.000 1.050 218 E CA -0.233 56.192 56.400 0.040 0.000 0.878 218 E CB 1.379 31.095 29.700 0.026 0.000 1.066 218 E HN 0.489 nan 8.360 nan 0.000 0.406 219 F N 1.861 121.841 119.950 0.051 0.000 2.556 219 F HA 0.311 4.831 4.527 -0.011 0.000 0.314 219 F C -2.033 173.797 175.800 0.051 0.000 1.106 219 F CA -2.277 55.768 58.000 0.075 0.000 0.911 219 F CB 1.567 40.666 39.000 0.166 0.000 1.190 219 F HN 0.261 nan 8.300 nan 0.000 0.448 220 P HA 0.106 nan 4.420 nan 0.000 0.275 220 P C 0.485 177.850 177.300 0.108 0.000 1.228 220 P CA -0.147 63.014 63.100 0.103 0.000 0.786 220 P CB 1.342 33.071 31.700 0.048 0.000 0.927 221 E N 1.813 122.057 120.200 0.074 0.000 2.108 221 E HA -0.265 4.078 4.350 -0.012 0.000 0.203 221 E C 1.797 178.414 176.600 0.029 0.000 1.022 221 E CA 1.636 58.070 56.400 0.057 0.000 0.823 221 E CB -0.211 29.511 29.700 0.036 0.000 0.744 221 E HN 0.439 nan 8.360 nan 0.000 0.456 222 M N -0.081 119.521 119.600 0.003 0.000 2.108 222 M HA -0.209 4.264 4.480 -0.012 0.000 0.261 222 M C 2.015 178.264 176.300 -0.084 0.000 1.066 222 M CA 1.309 56.585 55.300 -0.039 0.000 1.107 222 M CB 0.006 32.577 32.600 -0.049 0.000 1.356 222 M HN 0.214 nan 8.290 nan 0.000 0.406 223 L N -0.496 120.687 121.223 -0.067 0.000 2.109 223 L HA -0.112 4.221 4.340 -0.012 0.000 0.207 223 L C 2.223 179.037 176.870 -0.093 0.000 1.086 223 L CA 1.104 55.869 54.840 -0.125 0.000 0.760 223 L CB -0.598 41.466 42.059 0.008 0.000 0.910 223 L HN 0.145 nan 8.230 nan 0.000 0.437 224 V N -0.467 119.469 119.914 0.038 0.000 2.332 224 V HA -0.314 3.799 4.120 -0.012 0.000 0.248 224 V C 2.358 178.438 176.094 -0.024 0.000 1.055 224 V CA 1.948 64.310 62.300 0.103 0.000 1.038 224 V CB -0.602 31.338 31.823 0.195 0.000 0.651 224 V HN 0.513 nan 8.190 nan 0.000 0.450 225 E N -0.181 119.997 120.200 -0.037 0.000 2.047 225 E HA -0.161 4.182 4.350 -0.012 0.000 0.191 225 E C 2.283 178.818 176.600 -0.108 0.000 0.987 225 E CA 1.270 57.638 56.400 -0.054 0.000 0.799 225 E CB -0.169 29.507 29.700 -0.040 0.000 0.752 225 E HN 0.416 nan 8.360 nan 0.000 0.449 226 I N 1.519 122.001 120.570 -0.147 0.000 2.099 226 I HA -0.282 3.880 4.170 -0.012 0.000 0.239 226 I C 2.558 178.586 176.117 -0.148 0.000 1.066 226 I CA 1.487 62.691 61.300 -0.160 0.000 1.324 226 I CB -1.110 36.722 38.000 -0.280 0.000 1.037 226 I HN 0.145 nan 8.210 nan 0.000 0.401 227 I N 0.331 120.752 120.570 -0.248 0.000 2.208 227 I HA -0.322 3.841 4.170 -0.012 0.000 0.245 227 I C 2.832 178.663 176.117 -0.476 0.000 1.097 227 I CA 1.621 62.715 61.300 -0.343 0.000 1.363 227 I CB -0.432 37.095 38.000 -0.788 0.000 1.051 227 I HN 0.238 nan 8.210 nan 0.000 0.413 228 S N 0.399 115.825 115.700 -0.457 0.000 2.383 228 S HA -0.278 4.184 4.470 -0.012 0.000 0.229 228 S C 1.750 176.268 174.600 -0.136 0.000 1.030 228 S CA 2.287 60.365 58.200 -0.203 0.000 1.002 228 S CB -0.264 62.931 63.200 -0.007 0.000 0.829 228 S HN 0.506 nan 8.310 nan 0.000 0.467 229 D N 0.087 120.414 120.400 -0.123 0.000 2.162 229 D HA -0.047 4.586 4.640 -0.012 0.000 0.205 229 D C 2.130 178.374 176.300 -0.093 0.000 0.964 229 D CA 1.144 55.091 54.000 -0.090 0.000 0.847 229 D CB -0.467 40.287 40.800 -0.077 0.000 0.988 229 D HN 0.574 nan 8.370 nan 0.000 0.480 230 Q N 0.151 119.902 119.800 -0.083 0.000 2.016 230 Q HA -0.146 4.187 4.340 -0.012 0.000 0.200 230 Q C 2.427 178.384 176.000 -0.072 0.000 0.978 230 Q CA 1.081 56.877 55.803 -0.011 0.000 0.833 230 Q CB -0.357 28.478 28.738 0.161 0.000 0.895 230 Q HN 0.423 nan 8.270 nan 0.000 0.427 231 L N 1.266 122.294 121.223 -0.327 0.000 1.991 231 L HA -0.193 4.140 4.340 -0.012 0.000 0.221 231 L C -0.698 175.951 176.870 -0.368 0.000 1.079 231 L CA 2.226 56.611 54.840 -0.759 0.000 0.778 231 L CB -1.206 40.347 42.059 -0.844 0.000 0.893 231 L HN 0.287 nan 8.230 nan 0.000 0.437 232 P HA -0.203 nan 4.420 nan 0.000 0.216 232 P C 1.094 178.375 177.300 -0.032 0.000 1.150 232 P CA 1.723 64.765 63.100 -0.097 0.000 0.837 232 P CB -0.118 31.543 31.700 -0.066 0.000 0.786 233 K N -0.320 120.085 120.400 0.007 0.000 2.097 233 K HA -0.042 4.270 4.320 -0.012 0.000 0.205 233 K C 2.139 178.825 176.600 0.143 0.000 1.050 233 K CA 1.124 57.474 56.287 0.105 0.000 0.938 233 K CB -0.520 32.090 32.500 0.183 0.000 0.718 233 K HN 0.024 nan 8.250 nan 0.000 0.442 234 V N 1.257 121.260 119.914 0.147 0.000 2.453 234 V HA -0.188 3.925 4.120 -0.012 0.000 0.247 234 V C 2.160 178.313 176.094 0.099 0.000 1.048 234 V CA 1.275 63.675 62.300 0.167 0.000 1.049 234 V CB -0.300 31.715 31.823 0.320 0.000 0.672 234 V HN 0.330 nan 8.190 nan 0.000 0.457 235 M N 0.155 119.781 119.600 0.043 0.000 2.374 235 M HA 0.038 4.510 4.480 -0.012 0.000 0.264 235 M C 2.060 178.378 176.300 0.029 0.000 1.067 235 M CA 1.633 56.955 55.300 0.036 0.000 1.103 235 M CB -1.231 31.366 32.600 -0.006 0.000 1.402 235 M HN 0.390 nan 8.290 nan 0.000 0.444 236 A N -0.362 122.474 122.820 0.025 0.000 2.251 236 A HA 0.438 4.750 4.320 -0.012 0.000 0.209 236 A C 1.587 179.182 177.584 0.017 0.000 1.187 236 A CA 0.652 52.701 52.037 0.020 0.000 0.823 236 A CB -0.818 18.194 19.000 0.019 0.000 0.846 236 A HN 0.606 nan 8.150 nan 0.000 0.486 237 G N -0.537 108.274 108.800 0.018 0.000 2.249 237 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.273 237 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.273 237 G C 0.663 175.549 174.900 -0.023 0.000 1.036 237 G CA 0.760 45.856 45.100 -0.006 0.000 0.824 237 G HN 0.445 nan 8.290 nan 0.000 0.504 238 M N -0.379 119.220 119.600 -0.001 0.000 2.562 238 M HA 0.265 4.738 4.480 -0.012 0.000 0.257 238 M C 1.593 177.841 176.300 -0.086 0.000 1.099 238 M CA 1.299 56.601 55.300 0.004 0.000 1.099 238 M CB 0.243 32.897 32.600 0.091 0.000 1.427 238 M HN 0.569 nan 8.290 nan 0.000 0.489 239 A N 1.601 124.289 122.820 -0.219 0.000 2.320 239 A HA 0.661 4.974 4.320 -0.012 0.000 0.334 239 A C -0.365 177.046 177.584 -0.288 0.000 1.147 239 A CA -0.672 51.085 52.037 -0.466 0.000 0.820 239 A CB 0.779 19.189 19.000 -0.984 0.000 1.218 239 A HN 0.343 nan 8.150 nan 0.000 0.482 240 K N 1.462 121.696 120.400 -0.276 0.000 2.469 240 K HA 0.732 5.045 4.320 -0.012 0.000 0.254 240 K C -3.297 173.165 176.600 -0.230 0.000 0.939 240 K CA -1.786 54.374 56.287 -0.212 0.000 0.812 240 K CB 2.742 35.149 32.500 -0.156 0.000 1.301 240 K HN 0.398 nan 8.250 nan 0.000 0.433 241 P HA 0.244 nan 4.420 nan 0.000 0.284 241 P C -0.771 176.377 177.300 -0.253 0.000 1.258 241 P CA -0.686 62.167 63.100 -0.412 0.000 0.824 241 P CB 1.064 32.184 31.700 -0.966 0.000 1.038 242 L N 2.959 124.092 121.223 -0.151 0.000 2.297 242 L HA 0.371 4.704 4.340 -0.012 0.000 0.277 242 L C 0.420 177.172 176.870 -0.197 0.000 1.040 242 L CA -0.650 54.103 54.840 -0.145 0.000 0.867 242 L CB 0.395 42.408 42.059 -0.076 0.000 1.244 242 L HN 0.232 nan 8.230 nan 0.000 0.433 243 L N 1.775 122.879 121.223 -0.198 0.000 2.421 243 L HA 0.303 4.635 4.340 -0.012 0.000 0.263 243 L C 0.432 177.142 176.870 -0.268 0.000 1.122 243 L CA -0.182 54.583 54.840 -0.126 0.000 0.804 243 L CB 0.950 42.979 42.059 -0.050 0.000 1.150 243 L HN 0.433 nan 8.230 nan 0.000 0.457 244 F N -1.383 118.529 119.950 -0.062 0.000 2.717 244 F HA 0.179 4.702 4.527 -0.008 0.000 0.295 244 F C 0.935 176.480 175.800 -0.426 0.000 1.117 244 F CA -0.015 57.853 58.000 -0.220 0.000 1.361 244 F CB 0.314 39.126 39.000 -0.313 0.000 1.112 244 F HN 0.367 nan 8.300 nan 0.000 0.594 245 H N 0.092 119.210 119.070 0.079 0.000 2.894 245 H HA 0.350 4.899 4.556 -0.012 0.000 0.368 245 H C -0.383 174.949 175.328 0.006 0.000 1.181 245 H CA -1.031 55.021 56.048 0.007 0.000 1.146 245 H CB 1.887 31.594 29.762 -0.092 0.000 1.839 245 H HN -0.039 nan 8.280 nan 0.000 0.557 246 K N 0.000 120.494 120.400 0.157 0.000 2.780 246 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 246 K CA 0.000 56.340 56.287 0.088 0.000 0.838 246 K CB 0.000 32.547 32.500 0.079 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543