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 2j3e_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSLVREWVGF QQFPAATQEK LIEFFGKLKQ KDMNSMTVLV LGKGGVGKSS DATA SEQUENCE TVNSLIGEQV VRVSPFQAEG LRPVMVSRTM GGFTINIIDT PGLVEAGYVN DATA SEQUENCE HQALELIKGF LVNRTIDVLL YVDRLDVYAV DELDKQVVIA ITQTFGKEIW DATA SEQUENCE CKTLLVLTHA QFSPPDELSY ETFSSKRSDS LLKTIRAGSK MRKQEFEDSA DATA SEQUENCE IAVVYAENSG RCSKNDKDEK ALPNGEAWIP NLVKAITDVA TNQRKAIHV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 S N -0.111 115.589 115.700 -0.000 0.000 2.521 3 S HA 0.729 5.199 4.470 -0.000 0.000 0.295 3 S C 0.092 174.688 174.600 -0.007 0.000 1.098 3 S CA -0.492 57.707 58.200 -0.002 0.000 0.999 3 S CB 1.887 65.085 63.200 -0.002 0.000 1.034 3 S HN 0.287 nan 8.310 nan 0.000 0.483 4 L N 5.413 126.632 121.223 -0.007 0.000 2.758 4 L HA 0.589 4.929 4.340 -0.000 0.000 0.234 4 L C -0.275 176.582 176.870 -0.022 0.000 1.049 4 L CA 1.217 56.048 54.840 -0.014 0.000 0.908 4 L CB 0.774 42.828 42.059 -0.009 0.000 1.362 4 L HN 0.781 nan 8.230 nan 0.000 0.499 5 V N -3.046 116.859 119.914 -0.016 0.000 3.305 5 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 5 V C -1.314 174.776 176.094 -0.008 0.000 1.945 5 V CA -1.328 60.957 62.300 -0.025 0.000 0.954 5 V CB 0.919 32.716 31.823 -0.043 0.000 1.161 5 V HN 0.104 nan 8.190 nan 0.000 0.472 6 R N 0.277 120.772 120.500 -0.008 0.000 2.670 6 R HA 0.734 5.074 4.340 -0.000 0.000 0.289 6 R C -0.813 175.523 176.300 0.059 0.000 0.965 6 R CA -0.499 55.615 56.100 0.023 0.000 0.899 6 R CB 1.809 32.122 30.300 0.023 0.000 1.173 6 R HN 0.986 nan 8.270 nan 0.000 0.456 7 E N 2.970 123.225 120.200 0.091 0.000 2.265 7 E HA 0.009 4.359 4.350 -0.000 0.000 0.272 7 E C -0.750 175.998 176.600 0.246 0.000 1.067 7 E CA -0.090 56.398 56.400 0.146 0.000 0.900 7 E CB 0.308 30.075 29.700 0.112 0.000 1.017 7 E HN 0.436 nan 8.360 nan 0.000 0.431 8 W N 7.465 128.819 121.300 0.089 0.000 1.270 8 W HA -0.020 4.640 4.660 -0.000 0.000 0.557 8 W C 0.914 177.519 176.519 0.144 0.000 0.603 8 W CA 0.132 57.559 57.345 0.138 0.000 2.481 8 W CB -0.755 28.826 29.460 0.203 0.000 1.279 8 W HN 0.539 nan 8.180 nan 0.000 0.174 9 V N 2.198 122.305 119.914 0.323 0.000 2.720 9 V HA -0.119 4.000 4.120 -0.000 0.000 0.256 9 V C 2.042 178.190 176.094 0.091 0.000 1.082 9 V CA 2.234 64.633 62.300 0.165 0.000 1.101 9 V CB -1.180 30.707 31.823 0.108 0.000 0.693 9 V HN 0.372 nan 8.190 nan 0.000 0.479 10 G N -0.583 108.324 108.800 0.177 0.000 2.422 10 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 10 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 10 G C 1.377 176.021 174.900 -0.428 0.000 1.146 10 G CA 0.995 46.053 45.100 -0.070 0.000 0.769 10 G HN 0.567 nan 8.290 nan 0.000 0.547 11 F N 1.231 120.800 119.950 -0.636 0.000 2.069 11 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 11 F C 2.902 178.538 175.800 -0.274 0.000 1.113 11 F CA 1.975 59.620 58.000 -0.592 0.000 1.214 11 F CB -0.209 38.264 39.000 -0.879 0.000 0.978 11 F HN 0.110 nan 8.300 nan 0.000 0.474 12 Q N 0.263 120.094 119.800 0.052 0.000 2.308 12 Q HA -0.261 4.079 4.340 -0.000 0.000 0.209 12 Q C 2.133 178.054 176.000 -0.132 0.000 0.985 12 Q CA 1.710 57.525 55.803 0.020 0.000 0.881 12 Q CB -0.560 28.207 28.738 0.049 0.000 0.917 12 Q HN 0.584 nan 8.270 nan 0.000 0.443 13 Q N -0.941 118.708 119.800 -0.251 0.000 2.269 13 Q HA -0.029 4.311 4.340 -0.000 0.000 0.201 13 Q C -0.369 175.417 176.000 -0.357 0.000 0.946 13 Q CA 0.089 55.709 55.803 -0.303 0.000 0.877 13 Q CB 0.217 28.743 28.738 -0.354 0.000 0.963 13 Q HN 0.236 nan 8.270 nan 0.000 0.472 14 F N 3.058 122.793 119.950 -0.359 0.000 2.506 14 F HA 0.176 4.703 4.527 -0.000 0.000 0.351 14 F C -1.575 174.024 175.800 -0.335 0.000 1.136 14 F CA -2.177 55.588 58.000 -0.392 0.000 1.298 14 F CB -0.079 38.557 39.000 -0.606 0.000 1.145 14 F HN 0.112 nan 8.300 nan 0.000 0.593 15 P HA -0.016 nan 4.420 nan 0.000 0.268 15 P C -0.003 177.223 177.300 -0.123 0.000 1.208 15 P CA 0.185 63.239 63.100 -0.077 0.000 0.777 15 P CB 0.623 32.286 31.700 -0.061 0.000 0.875 16 A N 3.469 126.228 122.820 -0.102 0.000 1.869 16 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 16 A C 2.355 179.867 177.584 -0.119 0.000 1.203 16 A CA 2.887 54.863 52.037 -0.102 0.000 0.638 16 A CB -1.814 17.146 19.000 -0.068 0.000 0.831 16 A HN 0.608 nan 8.150 nan 0.000 0.450 17 A N -1.719 121.038 122.820 -0.105 0.000 1.978 17 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 17 A C 2.251 179.746 177.584 -0.149 0.000 1.170 17 A CA 2.392 54.363 52.037 -0.109 0.000 0.636 17 A CB -1.090 17.859 19.000 -0.086 0.000 0.810 17 A HN 0.482 nan 8.150 nan 0.000 0.448 18 T N -0.672 113.765 114.554 -0.195 0.000 2.937 18 T HA -0.072 4.278 4.350 -0.000 0.000 0.260 18 T C 2.055 176.529 174.700 -0.376 0.000 1.051 18 T CA 1.293 63.217 62.100 -0.292 0.000 1.141 18 T CB -0.123 68.525 68.868 -0.366 0.000 0.879 18 T HN 0.603 nan 8.240 nan 0.000 0.459 19 Q N 0.867 120.441 119.800 -0.376 0.000 1.993 19 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 19 Q C 2.424 178.361 176.000 -0.104 0.000 0.984 19 Q CA 1.916 57.448 55.803 -0.452 0.000 0.837 19 Q CB -0.162 28.381 28.738 -0.326 0.000 0.902 19 Q HN 0.679 nan 8.270 nan 0.000 0.423 20 E N 0.772 120.911 120.200 -0.102 0.000 2.268 20 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 20 E C 1.671 178.168 176.600 -0.171 0.000 0.995 20 E CA 1.248 57.594 56.400 -0.089 0.000 0.836 20 E CB -0.027 29.622 29.700 -0.085 0.000 0.763 20 E HN 0.129 nan 8.360 nan 0.000 0.491 21 K N 0.312 120.593 120.400 -0.199 0.000 2.076 21 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 21 K C 2.025 178.415 176.600 -0.349 0.000 1.051 21 K CA 0.900 57.023 56.287 -0.274 0.000 0.949 21 K CB -0.033 32.392 32.500 -0.125 0.000 0.726 21 K HN 0.205 nan 8.250 nan 0.000 0.443 22 L N 0.810 121.914 121.223 -0.197 0.000 2.141 22 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 22 L C 2.249 178.887 176.870 -0.385 0.000 1.094 22 L CA 0.808 55.504 54.840 -0.239 0.000 0.763 22 L CB -0.193 41.661 42.059 -0.342 0.000 0.908 22 L HN 0.219 nan 8.230 nan 0.000 0.437 23 I N -0.260 120.193 120.570 -0.196 0.000 2.493 23 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 23 I C 2.582 178.575 176.117 -0.207 0.000 1.160 23 I CA 1.083 62.284 61.300 -0.164 0.000 1.445 23 I CB -0.017 37.944 38.000 -0.065 0.000 1.086 23 I HN 0.364 nan 8.210 nan 0.000 0.433 24 E N 1.043 121.041 120.200 -0.336 0.000 2.015 24 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 24 E C 2.238 178.657 176.600 -0.302 0.000 0.991 24 E CA 1.432 57.602 56.400 -0.384 0.000 0.802 24 E CB -0.125 29.208 29.700 -0.612 0.000 0.759 24 E HN 0.302 nan 8.360 nan 0.000 0.447 25 F N 0.343 120.236 119.950 -0.095 0.000 2.091 25 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 25 F C 2.306 178.181 175.800 0.125 0.000 1.103 25 F CA 1.039 59.038 58.000 -0.002 0.000 1.228 25 F CB -0.759 38.228 39.000 -0.021 0.000 0.984 25 F HN 0.143 nan 8.300 nan 0.000 0.477 26 F N 0.409 120.325 119.950 -0.057 0.000 2.234 26 F HA 0.039 4.566 4.527 0.000 0.000 0.299 26 F C 2.624 178.243 175.800 -0.301 0.000 1.087 26 F CA 0.717 58.478 58.000 -0.399 0.000 1.340 26 F CB -1.857 36.698 39.000 -0.742 0.000 1.031 26 F HN 0.007 nan 8.300 nan 0.000 0.500 27 G N 0.044 108.845 108.800 0.001 0.000 2.450 27 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 27 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 27 G C 1.868 176.773 174.900 0.009 0.000 1.130 27 G CA 0.672 45.760 45.100 -0.020 0.000 0.760 27 G HN 0.277 nan 8.290 nan 0.000 0.557 28 K N -0.111 120.310 120.400 0.035 0.000 2.026 28 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 28 K C 2.489 179.130 176.600 0.069 0.000 1.048 28 K CA 1.059 57.379 56.287 0.056 0.000 0.929 28 K CB -0.293 32.262 32.500 0.092 0.000 0.713 28 K HN 0.318 nan 8.250 nan 0.000 0.439 29 L N 0.855 122.131 121.223 0.089 0.000 2.056 29 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 29 L C 2.271 179.211 176.870 0.117 0.000 1.078 29 L CA 0.904 55.814 54.840 0.118 0.000 0.749 29 L CB -0.601 41.576 42.059 0.196 0.000 0.901 29 L HN 0.038 nan 8.230 nan 0.000 0.433 30 K N 0.884 121.353 120.400 0.114 0.000 2.044 30 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 30 K C 2.056 178.697 176.600 0.069 0.000 1.049 30 K CA 1.669 58.024 56.287 0.113 0.000 0.927 30 K CB -0.495 32.060 32.500 0.091 0.000 0.713 30 K HN 0.540 nan 8.250 nan 0.000 0.443 31 Q N 0.439 120.269 119.800 0.050 0.000 2.224 31 Q HA -0.058 4.282 4.340 -0.000 0.000 0.203 31 Q C 1.120 177.140 176.000 0.033 0.000 0.970 31 Q CA 0.874 56.697 55.803 0.034 0.000 0.865 31 Q CB -0.032 28.720 28.738 0.024 0.000 0.922 31 Q HN 0.245 nan 8.270 nan 0.000 0.445 32 K N 0.940 121.365 120.400 0.043 0.000 2.520 32 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 32 K C -0.770 175.851 176.600 0.035 0.000 1.035 32 K CA 0.053 56.362 56.287 0.036 0.000 1.188 32 K CB 0.447 32.972 32.500 0.042 0.000 0.894 32 K HN 0.060 nan 8.250 nan 0.000 0.497 33 D N 0.557 120.979 120.400 0.037 0.000 2.870 33 D HA -0.184 4.456 4.640 -0.000 0.000 0.228 33 D C -0.559 175.761 176.300 0.033 0.000 1.147 33 D CA 1.164 55.183 54.000 0.031 0.000 0.757 33 D CB -1.156 39.653 40.800 0.016 0.000 1.091 33 D HN 0.323 nan 8.370 nan 0.000 0.429 34 M N 0.425 120.062 119.600 0.061 0.000 2.036 34 M HA 0.226 4.706 4.480 -0.000 0.000 0.337 34 M C 0.437 176.808 176.300 0.119 0.000 1.012 34 M CA -0.423 54.916 55.300 0.065 0.000 0.962 34 M CB 1.018 33.670 32.600 0.088 0.000 1.423 34 M HN -0.176 nan 8.290 nan 0.000 0.405 35 N N 1.276 119.986 118.700 0.017 0.000 2.320 35 N HA 0.129 4.869 4.740 -0.000 0.000 0.237 35 N C -0.418 174.861 175.510 -0.386 0.000 1.129 35 N CA 0.000 53.039 53.050 -0.018 0.000 0.854 35 N CB 0.947 39.429 38.487 -0.009 0.000 1.083 35 N HN 0.477 nan 8.380 nan 0.000 0.504 36 S N 0.369 115.784 115.700 -0.476 0.000 2.565 36 S HA 0.672 5.142 4.470 -0.000 0.000 0.269 36 S C -1.820 172.497 174.600 -0.472 0.000 1.153 36 S CA -0.749 57.073 58.200 -0.631 0.000 0.835 36 S CB 1.539 64.533 63.200 -0.344 0.000 1.122 36 S HN 0.132 nan 8.310 nan 0.000 0.462 37 M N 3.002 122.333 119.600 -0.448 0.000 2.274 37 M HA 0.401 4.880 4.480 -0.000 0.000 0.272 37 M C -1.876 174.316 176.300 -0.180 0.000 1.053 37 M CA -0.094 55.074 55.300 -0.219 0.000 0.978 37 M CB 1.886 34.419 32.600 -0.113 0.000 1.836 37 M HN 0.626 nan 8.290 nan 0.000 0.484 38 T N 4.177 118.661 114.554 -0.117 0.000 2.788 38 T HA 0.565 4.914 4.350 -0.000 0.000 0.296 38 T C -0.684 173.980 174.700 -0.061 0.000 1.009 38 T CA -0.444 61.602 62.100 -0.091 0.000 0.949 38 T CB 1.199 70.018 68.868 -0.081 0.000 0.946 38 T HN 0.454 nan 8.240 nan 0.000 0.453 39 V N 4.707 124.594 119.914 -0.046 0.000 2.483 39 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 39 V C -0.211 175.863 176.094 -0.033 0.000 1.035 39 V CA -0.882 61.400 62.300 -0.029 0.000 0.896 39 V CB 1.672 33.497 31.823 0.002 0.000 0.986 39 V HN 0.664 nan 8.190 nan 0.000 0.447 40 L N 5.275 126.468 121.223 -0.052 0.000 2.334 40 L HA 0.808 5.147 4.340 -0.000 0.000 0.270 40 L C -0.647 176.197 176.870 -0.044 0.000 1.018 40 L CA -0.152 54.652 54.840 -0.060 0.000 0.811 40 L CB 2.164 44.155 42.059 -0.114 0.000 1.271 40 L HN 0.431 nan 8.230 nan 0.000 0.443 41 V N 4.796 124.685 119.914 -0.042 0.000 2.488 41 V HA 0.468 4.588 4.120 -0.000 0.000 0.293 41 V C -0.705 175.360 176.094 -0.048 0.000 1.027 41 V CA -0.433 61.845 62.300 -0.037 0.000 0.862 41 V CB 1.340 33.145 31.823 -0.031 0.000 1.008 41 V HN 0.511 nan 8.190 nan 0.000 0.428 42 L N 3.228 124.424 121.223 -0.045 0.000 2.286 42 L HA 1.112 5.452 4.340 -0.000 0.000 0.265 42 L C 0.613 177.359 176.870 -0.206 0.000 1.012 42 L CA 0.332 55.145 54.840 -0.045 0.000 0.818 42 L CB 1.877 43.985 42.059 0.081 0.000 1.337 42 L HN 0.877 nan 8.230 nan 0.000 0.438 43 G N -0.031 108.650 108.800 -0.198 0.000 2.369 43 G HA2 0.115 4.075 3.960 -0.000 0.000 0.295 43 G HA3 0.115 4.075 3.960 -0.000 0.000 0.295 43 G C -1.451 173.347 174.900 -0.169 0.000 1.298 43 G CA -1.021 43.861 45.100 -0.363 0.000 0.940 43 G HN 0.436 nan 8.290 nan 0.000 0.536 44 K N -0.482 119.828 120.400 -0.151 0.000 2.118 44 K HA 0.535 4.855 4.320 -0.000 0.000 0.240 44 K C 0.910 177.468 176.600 -0.070 0.000 1.035 44 K CA 0.183 56.427 56.287 -0.072 0.000 0.899 44 K CB 0.531 33.007 32.500 -0.041 0.000 1.085 44 K HN 0.801 nan 8.250 nan 0.000 0.498 45 G N -0.927 107.847 108.800 -0.042 0.000 2.390 45 G HA2 0.403 4.362 3.960 -0.000 0.000 0.270 45 G HA3 0.403 4.362 3.960 -0.000 0.000 0.270 45 G C 0.715 175.596 174.900 -0.032 0.000 1.211 45 G CA 0.016 45.097 45.100 -0.033 0.000 0.842 45 G HN 0.727 nan 8.290 nan 0.000 0.519 46 G N -0.019 108.763 108.800 -0.029 0.000 2.179 46 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 46 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 46 G C 1.348 176.246 174.900 -0.003 0.000 0.977 46 G CA 0.979 46.065 45.100 -0.023 0.000 0.641 46 G HN 1.884 nan 8.290 nan 0.000 0.533 47 V N -2.428 117.473 119.914 -0.023 0.000 2.626 47 V HA 0.463 4.583 4.120 -0.000 0.000 0.252 47 V C 1.940 178.050 176.094 0.026 0.000 1.067 47 V CA 2.042 64.337 62.300 -0.008 0.000 1.081 47 V CB -0.318 31.457 31.823 -0.079 0.000 0.686 47 V HN 2.295 nan 8.190 nan 0.000 0.468 48 G N -0.252 108.537 108.800 -0.019 0.000 2.157 48 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.114 48 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.114 48 G C 0.406 175.280 174.900 -0.044 0.000 1.041 48 G CA 0.181 45.252 45.100 -0.048 0.000 0.714 48 G HN 0.459 nan 8.290 nan 0.000 0.492 49 K N 0.452 120.827 120.400 -0.042 0.000 1.984 49 K HA -0.005 4.315 4.320 -0.000 0.000 0.209 49 K C 2.608 179.204 176.600 -0.006 0.000 1.046 49 K CA 1.662 57.929 56.287 -0.033 0.000 0.934 49 K CB -0.269 32.199 32.500 -0.052 0.000 0.717 49 K HN 0.242 nan 8.250 nan 0.000 0.438 50 S N 1.080 116.775 115.700 -0.009 0.000 2.359 50 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 50 S C 2.181 176.798 174.600 0.028 0.000 1.035 50 S CA 1.539 59.743 58.200 0.006 0.000 1.018 50 S CB -0.263 62.938 63.200 0.001 0.000 0.876 50 S HN 0.223 nan 8.310 nan 0.000 0.448 51 S N 1.198 116.907 115.700 0.016 0.000 2.359 51 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 51 S C 2.156 176.808 174.600 0.088 0.000 1.035 51 S CA 1.745 59.964 58.200 0.031 0.000 1.018 51 S CB -0.766 62.420 63.200 -0.022 0.000 0.876 51 S HN 0.623 nan 8.310 nan 0.000 0.448 52 T N 2.024 116.627 114.554 0.082 0.000 2.701 52 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 52 T C 1.979 176.800 174.700 0.202 0.000 1.040 52 T CA 1.269 63.475 62.100 0.177 0.000 1.147 52 T CB -0.603 68.341 68.868 0.126 0.000 0.865 52 T HN 0.175 nan 8.240 nan 0.000 0.426 53 V N 2.950 122.942 119.914 0.130 0.000 2.282 53 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 53 V C 2.444 178.629 176.094 0.153 0.000 1.057 53 V CA 1.711 64.086 62.300 0.124 0.000 1.032 53 V CB -0.697 31.166 31.823 0.067 0.000 0.645 53 V HN 0.495 nan 8.190 nan 0.000 0.447 54 N N 0.069 118.847 118.700 0.130 0.000 2.272 54 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 54 N C 2.008 177.627 175.510 0.182 0.000 1.014 54 N CA 1.696 54.824 53.050 0.131 0.000 0.870 54 N CB -0.235 38.310 38.487 0.096 0.000 0.975 54 N HN 0.498 nan 8.380 nan 0.000 0.433 55 S N 1.161 117.001 115.700 0.234 0.000 2.345 55 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 55 S C 2.190 177.000 174.600 0.349 0.000 1.031 55 S CA 0.449 58.827 58.200 0.297 0.000 0.984 55 S CB -0.224 63.257 63.200 0.468 0.000 0.874 55 S HN 0.210 nan 8.310 nan 0.000 0.451 56 L N 0.703 122.123 121.223 0.327 0.000 1.994 56 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 56 L C 2.299 179.580 176.870 0.684 0.000 1.071 56 L CA 1.126 56.197 54.840 0.384 0.000 0.745 56 L CB -0.704 41.529 42.059 0.289 0.000 0.892 56 L HN 0.249 nan 8.230 nan 0.000 0.431 57 I N -0.245 120.643 120.570 0.529 0.000 2.208 57 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 57 I C 1.870 178.447 176.117 0.767 0.000 1.097 57 I CA 1.708 63.404 61.300 0.660 0.000 1.363 57 I CB -0.765 37.394 38.000 0.265 0.000 1.051 57 I HN 0.474 nan 8.210 nan 0.000 0.413 58 G N -0.692 108.306 108.800 0.331 0.000 2.218 58 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 58 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 58 G C 0.315 175.178 174.900 -0.062 0.000 0.994 58 G CA 0.188 45.210 45.100 -0.130 0.000 0.637 58 G HN 0.454 nan 8.290 nan 0.000 0.505 59 E N -0.441 119.806 120.200 0.079 0.000 2.412 59 E HA 0.641 4.991 4.350 -0.000 0.000 0.255 59 E C -0.213 176.422 176.600 0.059 0.000 0.933 59 E CA -1.041 55.391 56.400 0.054 0.000 0.823 59 E CB 0.748 30.497 29.700 0.082 0.000 1.352 59 E HN 0.017 nan 8.360 nan 0.000 0.406 60 Q N 0.911 120.738 119.800 0.044 0.000 2.620 60 Q HA 0.098 4.437 4.340 -0.000 0.000 0.333 60 Q C 0.851 176.875 176.000 0.040 0.000 1.017 60 Q CA -0.037 55.791 55.803 0.041 0.000 0.962 60 Q CB -0.424 28.332 28.738 0.030 0.000 1.297 60 Q HN 0.567 nan 8.270 nan 0.000 0.419 61 V N -2.300 117.643 119.914 0.048 0.000 2.214 61 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 61 V C 1.115 177.225 176.094 0.027 0.000 1.045 61 V CA 1.334 63.657 62.300 0.037 0.000 0.993 61 V CB -1.558 30.288 31.823 0.038 0.000 0.633 61 V HN 0.304 nan 8.190 nan 0.000 0.449 62 V N 0.338 120.269 119.914 0.027 0.000 2.649 62 V HA 0.639 4.759 4.120 -0.000 0.000 0.292 62 V C 0.152 176.258 176.094 0.020 0.000 1.055 62 V CA -1.159 61.151 62.300 0.016 0.000 1.023 62 V CB 0.662 32.490 31.823 0.009 0.000 0.992 62 V HN 0.816 nan 8.190 nan 0.000 0.480 63 R N 4.187 124.695 120.500 0.014 0.000 2.308 63 R HA 0.640 4.980 4.340 -0.000 0.000 0.305 63 R C -0.037 176.273 176.300 0.017 0.000 1.053 63 R CA -0.521 55.590 56.100 0.018 0.000 0.957 63 R CB 0.222 30.533 30.300 0.019 0.000 1.022 63 R HN 0.922 nan 8.270 nan 0.000 0.461 64 V N -1.064 118.862 119.914 0.019 0.000 3.403 64 V HA 0.814 4.934 4.120 -0.000 0.000 0.305 64 V C 0.195 176.301 176.094 0.020 0.000 1.060 64 V CA -0.578 61.731 62.300 0.014 0.000 1.053 64 V CB 1.499 33.328 31.823 0.010 0.000 1.198 64 V HN 0.863 nan 8.190 nan 0.000 0.447 65 S N -0.203 115.504 115.700 0.012 0.000 2.709 65 S HA 0.415 4.885 4.470 -0.000 0.000 0.305 65 S C -2.171 172.413 174.600 -0.027 0.000 0.974 65 S CA -0.010 58.204 58.200 0.022 0.000 0.837 65 S CB 1.679 64.916 63.200 0.062 0.000 1.032 65 S HN 0.900 nan 8.310 nan 0.000 0.461 66 P HA 0.127 nan 4.420 nan 0.000 0.215 66 P C 0.213 177.303 177.300 -0.349 0.000 1.157 66 P CA 0.952 63.882 63.100 -0.282 0.000 0.856 66 P CB -0.131 31.286 31.700 -0.472 0.000 0.786 67 F N 1.465 121.421 119.950 0.011 0.000 2.515 67 F HA 0.250 4.777 4.527 -0.000 0.000 0.353 67 F C 1.285 177.086 175.800 0.002 0.000 1.213 67 F CA -0.107 57.897 58.000 0.007 0.000 1.194 67 F CB 0.110 39.114 39.000 0.007 0.000 1.488 67 F HN -0.163 nan 8.300 nan 0.000 0.619 68 Q N 2.299 122.162 119.800 0.104 0.000 2.936 68 Q HA 0.359 4.699 4.340 -0.000 0.000 0.383 68 Q C 0.891 176.927 176.000 0.060 0.000 1.167 68 Q CA -0.108 55.734 55.803 0.065 0.000 1.038 68 Q CB 1.167 29.916 28.738 0.018 0.000 1.409 68 Q HN 0.732 nan 8.270 nan 0.000 0.448 69 A N -0.367 122.509 122.820 0.095 0.000 2.348 69 A HA 0.139 4.459 4.320 -0.000 0.000 0.224 69 A C 1.296 178.907 177.584 0.045 0.000 1.227 69 A CA 0.223 52.303 52.037 0.071 0.000 0.885 69 A CB 0.566 19.625 19.000 0.099 0.000 0.933 69 A HN 0.302 nan 8.150 nan 0.000 0.506 70 E N -1.122 119.103 120.200 0.042 0.000 2.587 70 E HA 0.362 4.712 4.350 -0.000 0.000 0.260 70 E C 1.711 178.316 176.600 0.009 0.000 0.928 70 E CA 0.110 56.523 56.400 0.022 0.000 1.084 70 E CB -0.215 29.497 29.700 0.021 0.000 2.100 70 E HN 0.376 nan 8.360 nan 0.000 0.551 71 G N 1.832 110.636 108.800 0.007 0.000 2.879 71 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.353 71 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.353 71 G C 0.818 175.709 174.900 -0.015 0.000 1.182 71 G CA 1.926 47.021 45.100 -0.008 0.000 0.957 71 G HN 1.018 nan 8.290 nan 0.000 0.587 72 L N -2.025 119.185 121.223 -0.022 0.000 3.898 72 L HA -0.111 4.228 4.340 -0.000 0.000 0.407 72 L C -0.048 176.807 176.870 -0.024 0.000 1.207 72 L CA 2.699 57.527 54.840 -0.020 0.000 0.931 72 L CB -2.022 40.033 42.059 -0.007 0.000 2.014 72 L HN 2.038 nan 8.230 nan 0.000 0.858 73 R N -1.124 119.346 120.500 -0.050 0.000 3.325 73 R HA 0.434 4.774 4.340 -0.000 0.000 0.296 73 R C -3.092 173.111 176.300 -0.162 0.000 1.157 73 R CA -0.619 55.445 56.100 -0.060 0.000 1.156 73 R CB 0.046 30.340 30.300 -0.010 0.000 1.293 73 R HN 0.208 nan 8.270 nan 0.000 0.405 74 P HA 0.018 nan 4.420 nan 0.000 0.261 74 P C -0.165 176.637 177.300 -0.830 0.000 1.183 74 P CA -0.223 62.497 63.100 -0.633 0.000 0.761 74 P CB 1.264 32.430 31.700 -0.889 0.000 0.785 75 V N 5.117 124.745 119.914 -0.478 0.000 2.547 75 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 75 V C -0.051 175.947 176.094 -0.160 0.000 1.040 75 V CA -1.025 61.138 62.300 -0.229 0.000 0.913 75 V CB 1.727 33.497 31.823 -0.089 0.000 0.992 75 V HN 0.531 nan 8.190 nan 0.000 0.449 76 M N 5.401 125.054 119.600 0.087 0.000 2.472 76 M HA 0.595 5.075 4.480 -0.000 0.000 0.331 76 M C -1.484 174.846 176.300 0.050 0.000 1.170 76 M CA -0.632 54.746 55.300 0.131 0.000 1.009 76 M CB 1.879 34.655 32.600 0.293 0.000 1.672 76 M HN 0.481 nan 8.290 nan 0.000 0.453 77 V N 2.362 122.280 119.914 0.006 0.000 2.487 77 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 77 V C -0.537 175.516 176.094 -0.069 0.000 1.028 77 V CA -0.507 61.778 62.300 -0.025 0.000 0.860 77 V CB 1.839 33.646 31.823 -0.027 0.000 0.991 77 V HN 0.886 nan 8.190 nan 0.000 0.427 78 S N 4.908 120.558 115.700 -0.084 0.000 2.707 78 S HA 0.664 5.134 4.470 -0.000 0.000 0.303 78 S C -0.699 173.803 174.600 -0.162 0.000 1.132 78 S CA -0.750 57.368 58.200 -0.137 0.000 1.046 78 S CB 0.741 63.879 63.200 -0.105 0.000 1.004 78 S HN 0.611 nan 8.310 nan 0.000 0.483 79 R N 1.508 121.841 120.500 -0.277 0.000 2.803 79 R HA 0.720 5.060 4.340 -0.000 0.000 0.276 79 R C -0.193 175.955 176.300 -0.253 0.000 0.978 79 R CA -0.659 55.274 56.100 -0.278 0.000 0.939 79 R CB 1.754 31.732 30.300 -0.536 0.000 1.179 79 R HN 0.582 nan 8.270 nan 0.000 0.472 80 T N 1.063 115.587 114.554 -0.050 0.000 2.838 80 T HA 0.862 5.212 4.350 -0.000 0.000 0.292 80 T C -1.290 173.529 174.700 0.198 0.000 1.113 80 T CA -0.647 61.470 62.100 0.028 0.000 1.008 80 T CB 1.129 69.984 68.868 -0.022 0.000 1.259 80 T HN 0.636 nan 8.240 nan 0.000 0.520 81 M N 0.115 119.840 119.600 0.208 0.000 2.924 81 M HA 0.493 4.973 4.480 -0.000 0.000 0.259 81 M C 0.468 176.865 176.300 0.162 0.000 0.924 81 M CA 0.025 55.438 55.300 0.188 0.000 0.805 81 M CB 0.180 32.912 32.600 0.221 0.000 1.684 81 M HN 1.140 nan 8.290 nan 0.000 0.572 82 G N 0.409 109.263 108.800 0.090 0.000 2.244 82 G HA2 0.114 4.074 3.960 -0.000 0.000 0.274 82 G HA3 0.114 4.074 3.960 -0.000 0.000 0.274 82 G C 1.242 176.205 174.900 0.104 0.000 1.002 82 G CA 1.566 46.710 45.100 0.074 0.000 0.740 82 G HN 2.737 nan 8.290 nan 0.000 0.516 83 G N -2.167 106.695 108.800 0.103 0.000 2.176 83 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.253 83 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.253 83 G C 0.267 175.241 174.900 0.123 0.000 0.979 83 G CA 0.514 45.665 45.100 0.085 0.000 0.641 83 G HN 1.747 nan 8.290 nan 0.000 0.530 84 F N 2.058 122.011 119.950 0.006 0.000 2.450 84 F HA 0.701 5.228 4.527 -0.000 0.000 0.332 84 F C 0.016 175.786 175.800 -0.050 0.000 1.093 84 F CA -0.208 57.777 58.000 -0.025 0.000 1.003 84 F CB 2.032 41.034 39.000 0.003 0.000 1.151 84 F HN -0.004 nan 8.300 nan 0.000 0.474 85 T N 7.420 121.447 114.554 -0.879 0.000 2.840 85 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 85 T C -0.999 173.151 174.700 -0.916 0.000 0.991 85 T CA -0.427 61.287 62.100 -0.643 0.000 0.964 85 T CB 1.256 69.878 68.868 -0.410 0.000 0.954 85 T HN 0.616 nan 8.240 nan 0.000 0.438 86 I N 3.736 123.936 120.570 -0.617 0.000 2.474 86 I HA 0.581 4.751 4.170 -0.000 0.000 0.294 86 I C -1.461 174.442 176.117 -0.357 0.000 1.005 86 I CA -0.779 60.229 61.300 -0.487 0.000 1.113 86 I CB 1.285 39.080 38.000 -0.341 0.000 1.289 86 I HN 0.679 nan 8.210 nan 0.000 0.436 87 N N 7.774 126.326 118.700 -0.246 0.000 2.249 87 N HA 0.617 5.357 4.740 -0.000 0.000 0.296 87 N C -1.386 174.067 175.510 -0.095 0.000 1.051 87 N CA -0.662 52.290 53.050 -0.162 0.000 0.815 87 N CB 2.071 40.479 38.487 -0.132 0.000 1.487 87 N HN 0.386 nan 8.380 nan 0.000 0.475 88 I N 1.136 121.671 120.570 -0.059 0.000 2.569 88 I HA 0.462 4.632 4.170 -0.000 0.000 0.296 88 I C -0.614 175.495 176.117 -0.013 0.000 1.028 88 I CA -0.952 60.333 61.300 -0.025 0.000 1.082 88 I CB 1.864 39.861 38.000 -0.004 0.000 1.264 88 I HN 0.369 nan 8.210 nan 0.000 0.429 89 I N 4.154 124.715 120.570 -0.014 0.000 2.339 89 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 89 I C -0.672 175.397 176.117 -0.080 0.000 0.994 89 I CA -0.354 60.925 61.300 -0.035 0.000 1.191 89 I CB 1.484 39.489 38.000 0.009 0.000 1.343 89 I HN 0.457 nan 8.210 nan 0.000 0.458 90 D N 5.172 125.502 120.400 -0.118 0.000 2.412 90 D HA 0.189 4.829 4.640 -0.000 0.000 0.224 90 D C -0.326 175.883 176.300 -0.151 0.000 1.093 90 D CA -0.040 53.900 54.000 -0.099 0.000 0.850 90 D CB 1.214 41.971 40.800 -0.071 0.000 1.046 90 D HN 0.327 nan 8.370 nan 0.000 0.507 91 T N 4.194 118.674 114.554 -0.123 0.000 2.913 91 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 91 T C -2.327 172.316 174.700 -0.094 0.000 1.008 91 T CA -1.498 60.527 62.100 -0.125 0.000 1.067 91 T CB 1.247 70.071 68.868 -0.074 0.000 0.996 91 T HN 0.364 nan 8.240 nan 0.000 0.513 92 P HA 0.251 nan 4.420 nan 0.000 0.274 92 P C 0.207 177.474 177.300 -0.056 0.000 1.237 92 P CA -0.407 62.654 63.100 -0.065 0.000 0.793 92 P CB 0.300 31.963 31.700 -0.060 0.000 0.977 93 G N 0.879 109.651 108.800 -0.046 0.000 2.562 93 G HA2 0.067 4.026 3.960 -0.000 0.000 0.233 93 G HA3 0.067 4.026 3.960 -0.000 0.000 0.233 93 G C 0.875 175.744 174.900 -0.053 0.000 1.266 93 G CA -0.352 44.719 45.100 -0.048 0.000 0.852 93 G HN 0.503 nan 8.290 nan 0.000 0.581 94 L N 1.087 122.274 121.223 -0.059 0.000 2.590 94 L HA 0.192 4.532 4.340 -0.000 0.000 0.227 94 L C 1.035 177.842 176.870 -0.104 0.000 1.099 94 L CA -0.026 54.764 54.840 -0.083 0.000 0.872 94 L CB 0.378 42.396 42.059 -0.070 0.000 1.088 94 L HN 0.351 nan 8.230 nan 0.000 0.479 95 V N 1.278 121.154 119.914 -0.062 0.000 2.383 95 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 95 V C -0.332 175.749 176.094 -0.021 0.000 1.036 95 V CA -0.229 62.045 62.300 -0.044 0.000 0.889 95 V CB 1.375 33.197 31.823 -0.002 0.000 0.985 95 V HN 0.132 nan 8.190 nan 0.000 0.459 96 E N 6.058 126.247 120.200 -0.018 0.000 2.141 96 E HA 0.575 4.925 4.350 -0.000 0.000 0.259 96 E C -0.026 176.608 176.600 0.056 0.000 0.883 96 E CA 0.005 56.413 56.400 0.014 0.000 0.744 96 E CB 1.321 31.024 29.700 0.005 0.000 1.150 96 E HN 1.346 nan 8.360 nan 0.000 0.420 97 A N 3.267 126.122 122.820 0.058 0.000 1.565 97 A HA -0.166 4.154 4.320 -0.000 0.000 0.204 97 A C 1.177 178.822 177.584 0.101 0.000 1.246 97 A CA 1.203 53.282 52.037 0.070 0.000 0.672 97 A CB -1.822 17.216 19.000 0.063 0.000 1.156 97 A HN 1.330 nan 8.150 nan 0.000 0.201 98 G N 0.530 109.387 108.800 0.096 0.000 2.216 98 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.269 98 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.269 98 G C 0.201 175.231 174.900 0.218 0.000 0.981 98 G CA 1.519 46.689 45.100 0.116 0.000 0.658 98 G HN 2.466 nan 8.290 nan 0.000 0.539 99 Y N -1.954 118.366 120.300 0.034 0.000 2.641 99 Y HA 0.386 4.936 4.550 -0.000 0.000 0.333 99 Y C 0.346 176.271 175.900 0.042 0.000 1.174 99 Y CA -1.192 56.936 58.100 0.047 0.000 1.057 99 Y CB 0.993 39.492 38.460 0.064 0.000 1.322 99 Y HN 0.200 nan 8.280 nan 0.000 0.457 100 V N 3.705 123.284 119.914 -0.558 0.000 2.928 100 V HA -0.131 3.989 4.120 -0.000 0.000 0.307 100 V C 0.044 175.800 176.094 -0.563 0.000 1.105 100 V CA 0.474 62.399 62.300 -0.626 0.000 1.223 100 V CB 0.375 31.693 31.823 -0.842 0.000 0.930 100 V HN 0.589 nan 8.190 nan 0.000 0.499 101 N N 2.597 121.077 118.700 -0.367 0.000 2.546 101 N HA 0.225 4.965 4.740 -0.000 0.000 0.238 101 N C 0.430 175.794 175.510 -0.243 0.000 0.984 101 N CA -0.352 52.580 53.050 -0.195 0.000 0.935 101 N CB 0.702 39.128 38.487 -0.102 0.000 1.122 101 N HN 0.653 nan 8.380 nan 0.000 0.510 102 H N 1.295 120.277 119.070 -0.147 0.000 2.502 102 H HA 0.005 4.561 4.556 -0.000 0.000 0.283 102 H C 1.496 176.784 175.328 -0.066 0.000 1.015 102 H CA 0.803 56.787 56.048 -0.107 0.000 1.298 102 H CB 0.441 30.144 29.762 -0.097 0.000 1.411 102 H HN 0.519 nan 8.280 nan 0.000 0.556 103 Q N 1.053 120.886 119.800 0.056 0.000 2.014 103 Q HA -0.144 4.196 4.340 -0.000 0.000 0.207 103 Q C 2.416 178.420 176.000 0.006 0.000 0.993 103 Q CA 2.055 57.875 55.803 0.029 0.000 0.850 103 Q CB -0.457 28.294 28.738 0.021 0.000 0.916 103 Q HN 0.492 nan 8.270 nan 0.000 0.417 104 A N -0.516 122.295 122.820 -0.016 0.000 1.968 104 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 104 A C 1.990 179.553 177.584 -0.035 0.000 1.169 104 A CA 1.111 53.133 52.037 -0.025 0.000 0.638 104 A CB -0.689 18.288 19.000 -0.037 0.000 0.812 104 A HN 0.438 nan 8.150 nan 0.000 0.446 105 L N 0.979 122.161 121.223 -0.069 0.000 2.042 105 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 105 L C 2.506 179.336 176.870 -0.066 0.000 1.076 105 L CA 2.710 57.496 54.840 -0.091 0.000 0.749 105 L CB -0.528 41.426 42.059 -0.174 0.000 0.893 105 L HN 0.705 nan 8.230 nan 0.000 0.432 106 E N -1.827 118.348 120.200 -0.041 0.000 2.299 106 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 106 E C 2.053 178.663 176.600 0.017 0.000 0.998 106 E CA 0.276 56.661 56.400 -0.026 0.000 0.851 106 E CB -0.452 29.239 29.700 -0.015 0.000 0.795 106 E HN 0.318 nan 8.360 nan 0.000 0.492 107 L N 1.146 122.381 121.223 0.021 0.000 2.191 107 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 107 L C 2.092 179.012 176.870 0.084 0.000 1.103 107 L CA 1.134 56.002 54.840 0.046 0.000 0.769 107 L CB -0.534 41.540 42.059 0.025 0.000 0.908 107 L HN 0.282 nan 8.230 nan 0.000 0.438 108 I N -0.529 120.083 120.570 0.070 0.000 2.296 108 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 108 I C 2.368 178.602 176.117 0.195 0.000 1.087 108 I CA 0.676 62.048 61.300 0.121 0.000 1.393 108 I CB -1.286 36.779 38.000 0.109 0.000 1.093 108 I HN 0.105 nan 8.210 nan 0.000 0.421 109 K N 1.705 122.186 120.400 0.135 0.000 2.218 109 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 109 K C 1.939 178.614 176.600 0.124 0.000 1.046 109 K CA 1.538 57.906 56.287 0.134 0.000 0.933 109 K CB -0.812 31.675 32.500 -0.022 0.000 0.728 109 K HN 0.370 nan 8.250 nan 0.000 0.454 110 G N -0.888 107.980 108.800 0.114 0.000 2.408 110 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.213 110 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.213 110 G C 1.402 176.371 174.900 0.116 0.000 1.177 110 G CA 0.293 45.449 45.100 0.093 0.000 0.802 110 G HN 0.358 nan 8.290 nan 0.000 0.533 111 F N 1.594 121.557 119.950 0.022 0.000 2.225 111 F HA -0.064 4.463 4.527 0.000 0.000 0.302 111 F C 0.882 176.688 175.800 0.010 0.000 1.068 111 F CA 0.714 58.722 58.000 0.013 0.000 1.327 111 F CB 0.044 39.052 39.000 0.014 0.000 1.043 111 F HN 0.084 nan 8.300 nan 0.000 0.506 112 L N -1.613 119.686 121.223 0.126 0.000 2.506 112 L HA 0.400 4.740 4.340 -0.000 0.000 0.247 112 L C 0.075 176.961 176.870 0.027 0.000 1.141 112 L CA -0.255 54.610 54.840 0.041 0.000 0.973 112 L CB 0.322 42.455 42.059 0.122 0.000 1.319 112 L HN -0.197 nan 8.230 nan 0.000 0.455 113 V N 0.967 120.865 119.914 -0.026 0.000 2.672 113 V HA 0.083 4.203 4.120 -0.000 0.000 0.242 113 V C 1.038 177.118 176.094 -0.024 0.000 1.059 113 V CA 1.105 63.398 62.300 -0.013 0.000 1.081 113 V CB -0.136 31.673 31.823 -0.023 0.000 0.752 113 V HN 0.866 nan 8.190 nan 0.000 0.472 114 N N 0.057 118.727 118.700 -0.050 0.000 2.458 114 N HA 0.309 5.049 4.740 -0.000 0.000 0.274 114 N C 0.044 175.522 175.510 -0.054 0.000 1.242 114 N CA -0.190 52.832 53.050 -0.046 0.000 0.904 114 N CB 0.560 39.014 38.487 -0.055 0.000 1.206 114 N HN 0.353 nan 8.380 nan 0.000 0.510 115 R N -0.140 120.332 120.500 -0.048 0.000 2.875 115 R HA 0.554 4.894 4.340 -0.000 0.000 0.251 115 R C -0.380 175.899 176.300 -0.035 0.000 1.123 115 R CA -0.700 55.369 56.100 -0.052 0.000 1.064 115 R CB 1.558 31.823 30.300 -0.058 0.000 1.205 115 R HN -0.042 nan 8.270 nan 0.000 0.503 116 T N 0.764 115.291 114.554 -0.044 0.000 2.881 116 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 116 T C -0.837 173.829 174.700 -0.057 0.000 1.000 116 T CA -0.719 61.356 62.100 -0.042 0.000 0.978 116 T CB 0.709 69.551 68.868 -0.043 0.000 0.997 116 T HN 0.223 nan 8.240 nan 0.000 0.443 117 I N 4.381 124.911 120.570 -0.068 0.000 2.460 117 I HA 0.442 4.612 4.170 -0.000 0.000 0.298 117 I C 0.169 176.238 176.117 -0.080 0.000 0.989 117 I CA -0.575 60.670 61.300 -0.091 0.000 1.173 117 I CB 1.802 39.711 38.000 -0.153 0.000 1.338 117 I HN 0.788 nan 8.210 nan 0.000 0.456 118 D N 2.942 123.300 120.400 -0.071 0.000 2.716 118 D HA 0.147 4.787 4.640 -0.000 0.000 0.273 118 D C -0.098 176.173 176.300 -0.048 0.000 1.024 118 D CA 0.622 54.591 54.000 -0.052 0.000 0.944 118 D CB 0.598 41.375 40.800 -0.037 0.000 1.186 118 D HN 0.196 nan 8.370 nan 0.000 0.485 119 V N 1.311 121.195 119.914 -0.049 0.000 2.760 119 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 119 V C -1.303 174.756 176.094 -0.060 0.000 1.077 119 V CA -1.016 61.261 62.300 -0.038 0.000 0.910 119 V CB 2.569 34.391 31.823 -0.002 0.000 1.008 119 V HN 0.053 nan 8.190 nan 0.000 0.424 120 L N 5.415 126.597 121.223 -0.068 0.000 2.322 120 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 120 L C -1.210 175.661 176.870 0.002 0.000 1.014 120 L CA -0.113 54.678 54.840 -0.081 0.000 0.815 120 L CB 1.399 43.352 42.059 -0.176 0.000 1.247 120 L HN 0.586 nan 8.230 nan 0.000 0.421 121 L N 5.323 126.559 121.223 0.022 0.000 2.296 121 L HA 0.403 4.743 4.340 -0.000 0.000 0.286 121 L C -1.301 175.632 176.870 0.104 0.000 1.023 121 L CA -0.602 54.279 54.840 0.069 0.000 0.812 121 L CB 1.458 43.544 42.059 0.045 0.000 1.223 121 L HN 0.593 nan 8.230 nan 0.000 0.421 122 Y N 4.016 124.354 120.300 0.062 0.000 2.342 122 Y HA 0.588 5.137 4.550 -0.000 0.000 0.338 122 Y C -0.665 175.264 175.900 0.049 0.000 0.965 122 Y CA -0.633 57.521 58.100 0.090 0.000 1.159 122 Y CB 1.210 39.788 38.460 0.197 0.000 1.157 122 Y HN 0.241 nan 8.280 nan 0.000 0.486 123 V N 5.960 125.622 119.914 -0.421 0.000 2.732 123 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 123 V C -0.525 175.367 176.094 -0.338 0.000 1.053 123 V CA -0.608 61.537 62.300 -0.257 0.000 0.957 123 V CB 1.805 33.530 31.823 -0.162 0.000 1.018 123 V HN 0.835 nan 8.190 nan 0.000 0.452 124 D N 0.826 121.140 120.400 -0.144 0.000 2.692 124 D HA 0.413 5.053 4.640 -0.000 0.000 0.303 124 D C -1.184 175.060 176.300 -0.094 0.000 1.278 124 D CA -0.722 53.220 54.000 -0.097 0.000 0.852 124 D CB 2.419 43.222 40.800 0.006 0.000 1.375 124 D HN 0.438 nan 8.370 nan 0.000 0.453 125 R N 0.833 121.260 120.500 -0.121 0.000 2.540 125 R HA 0.365 4.705 4.340 -0.000 0.000 0.287 125 R C 0.934 177.079 176.300 -0.259 0.000 0.980 125 R CA -0.640 55.362 56.100 -0.164 0.000 0.966 125 R CB 1.921 32.043 30.300 -0.297 0.000 1.106 125 R HN 0.256 nan 8.270 nan 0.000 0.480 126 L N 2.187 123.253 121.223 -0.261 0.000 2.095 126 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 126 L C 1.245 177.775 176.870 -0.566 0.000 1.080 126 L CA 1.802 56.427 54.840 -0.359 0.000 0.759 126 L CB -0.208 41.736 42.059 -0.193 0.000 0.914 126 L HN 0.722 nan 8.230 nan 0.000 0.439 127 D N -0.486 119.513 120.400 -0.667 0.000 2.368 127 D HA -0.055 4.584 4.640 -0.000 0.000 0.250 127 D C 0.245 175.981 176.300 -0.941 0.000 1.142 127 D CA 0.194 53.445 54.000 -1.248 0.000 0.925 127 D CB -0.889 39.273 40.800 -1.063 0.000 0.896 127 D HN 0.179 nan 8.370 nan 0.000 0.525 128 V N 0.667 120.219 119.914 -0.602 0.000 2.483 128 V HA 0.146 4.266 4.120 -0.000 0.000 0.295 128 V C -0.094 175.860 176.094 -0.233 0.000 1.035 128 V CA -0.802 61.303 62.300 -0.326 0.000 0.896 128 V CB 1.479 33.184 31.823 -0.196 0.000 0.986 128 V HN -0.011 nan 8.190 nan 0.000 0.447 129 Y N 1.972 122.278 120.300 0.010 0.000 2.467 129 Y HA 0.545 5.095 4.550 -0.000 0.000 0.250 129 Y C 1.309 177.230 175.900 0.035 0.000 1.155 129 Y CA -0.273 57.890 58.100 0.106 0.000 1.249 129 Y CB -0.269 38.262 38.460 0.118 0.000 1.146 129 Y HN 0.594 nan 8.280 nan 0.000 0.524 130 A N 0.706 123.614 122.820 0.146 0.000 2.511 130 A HA 0.345 4.665 4.320 -0.000 0.000 0.242 130 A C 0.279 177.888 177.584 0.041 0.000 1.069 130 A CA -0.139 51.944 52.037 0.077 0.000 0.763 130 A CB 0.125 19.152 19.000 0.045 0.000 1.001 130 A HN 0.145 nan 8.150 nan 0.000 0.498 131 V N 3.657 123.592 119.914 0.035 0.000 2.306 131 V HA 0.062 4.182 4.120 -0.000 0.000 0.286 131 V C 0.413 176.513 176.094 0.011 0.000 1.404 131 V CA -0.161 62.149 62.300 0.016 0.000 1.467 131 V CB -0.306 31.525 31.823 0.014 0.000 1.459 131 V HN 0.897 nan 8.190 nan 0.000 0.518 132 D N 2.406 122.814 120.400 0.013 0.000 2.421 132 D HA -0.221 4.419 4.640 -0.000 0.000 0.223 132 D C 2.022 178.335 176.300 0.023 0.000 0.979 132 D CA 1.215 55.225 54.000 0.018 0.000 0.959 132 D CB 0.032 40.844 40.800 0.019 0.000 0.874 132 D HN 0.890 nan 8.370 nan 0.000 0.513 133 E N 0.340 120.548 120.200 0.013 0.000 2.444 133 E HA -0.291 4.059 4.350 -0.000 0.000 0.222 133 E C 1.731 178.355 176.600 0.040 0.000 1.110 133 E CA 1.022 57.431 56.400 0.015 0.000 0.873 133 E CB -0.775 28.928 29.700 0.006 0.000 0.749 133 E HN 0.339 nan 8.360 nan 0.000 0.478 134 L N 0.827 122.083 121.223 0.054 0.000 2.261 134 L HA -0.160 4.180 4.340 -0.000 0.000 0.216 134 L C 1.441 178.364 176.870 0.089 0.000 1.114 134 L CA 2.206 57.102 54.840 0.094 0.000 0.777 134 L CB -0.652 41.465 42.059 0.097 0.000 0.910 134 L HN 0.109 nan 8.230 nan 0.000 0.440 135 D N 0.010 120.448 120.400 0.062 0.000 2.087 135 D HA -0.253 4.387 4.640 -0.000 0.000 0.192 135 D C 2.130 178.456 176.300 0.043 0.000 0.993 135 D CA 1.538 55.575 54.000 0.063 0.000 0.828 135 D CB -0.118 40.704 40.800 0.038 0.000 0.968 135 D HN 0.354 nan 8.370 nan 0.000 0.448 136 K N 0.137 120.546 120.400 0.015 0.000 2.218 136 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 136 K C 1.852 178.468 176.600 0.026 0.000 1.046 136 K CA 1.076 57.356 56.287 -0.011 0.000 0.933 136 K CB 0.185 32.673 32.500 -0.019 0.000 0.728 136 K HN 0.062 nan 8.250 nan 0.000 0.454 137 Q N 0.204 120.048 119.800 0.073 0.000 2.020 137 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 137 Q C 2.305 178.358 176.000 0.089 0.000 0.974 137 Q CA 1.335 57.210 55.803 0.120 0.000 0.829 137 Q CB -0.560 28.309 28.738 0.218 0.000 0.894 137 Q HN 0.176 nan 8.270 nan 0.000 0.433 138 V N 0.681 120.646 119.914 0.084 0.000 2.250 138 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 138 V C 2.509 178.689 176.094 0.143 0.000 1.060 138 V CA 1.807 64.167 62.300 0.101 0.000 1.030 138 V CB -0.990 30.933 31.823 0.168 0.000 0.643 138 V HN 0.107 nan 8.190 nan 0.000 0.445 139 V N -0.017 119.953 119.914 0.092 0.000 2.660 139 V HA -0.240 3.880 4.120 -0.000 0.000 0.257 139 V C 2.155 178.318 176.094 0.114 0.000 1.088 139 V CA 1.659 63.982 62.300 0.038 0.000 1.106 139 V CB -0.502 31.198 31.823 -0.206 0.000 0.686 139 V HN 0.420 nan 8.190 nan 0.000 0.481 140 I N 0.287 120.910 120.570 0.088 0.000 2.270 140 I HA -0.044 4.126 4.170 -0.000 0.000 0.239 140 I C 2.753 178.943 176.117 0.121 0.000 1.080 140 I CA 1.616 62.975 61.300 0.099 0.000 1.383 140 I CB -1.987 36.061 38.000 0.081 0.000 1.097 140 I HN 0.269 nan 8.210 nan 0.000 0.420 141 A N 1.515 124.387 122.820 0.087 0.000 1.958 141 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 141 A C 2.406 180.002 177.584 0.019 0.000 1.178 141 A CA 1.709 53.762 52.037 0.026 0.000 0.642 141 A CB -0.919 18.017 19.000 -0.108 0.000 0.816 141 A HN 0.414 nan 8.150 nan 0.000 0.453 142 I N -0.522 120.129 120.570 0.135 0.000 2.099 142 I HA -0.246 3.923 4.170 -0.000 0.000 0.239 142 I C 2.548 178.762 176.117 0.161 0.000 1.066 142 I CA 1.950 63.366 61.300 0.193 0.000 1.324 142 I CB -0.906 37.368 38.000 0.458 0.000 1.037 142 I HN 0.290 nan 8.210 nan 0.000 0.401 143 T N -0.390 114.355 114.554 0.318 0.000 2.881 143 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 143 T C 1.780 176.545 174.700 0.110 0.000 1.068 143 T CA 1.099 63.372 62.100 0.288 0.000 1.131 143 T CB -0.221 68.881 68.868 0.391 0.000 0.871 143 T HN 0.258 nan 8.240 nan 0.000 0.479 144 Q N 0.794 120.627 119.800 0.056 0.000 1.993 144 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 144 Q C 2.660 178.606 176.000 -0.089 0.000 0.984 144 Q CA 1.874 57.677 55.803 0.001 0.000 0.837 144 Q CB -0.624 28.123 28.738 0.014 0.000 0.902 144 Q HN 0.451 nan 8.270 nan 0.000 0.423 145 T N -0.050 114.364 114.554 -0.234 0.000 2.668 145 T HA -0.052 4.298 4.350 -0.000 0.000 0.262 145 T C 1.074 175.503 174.700 -0.452 0.000 1.045 145 T CA 1.384 63.216 62.100 -0.446 0.000 1.152 145 T CB -0.278 68.105 68.868 -0.808 0.000 0.864 145 T HN 0.067 nan 8.240 nan 0.000 0.419 146 F N 1.015 120.939 119.950 -0.044 0.000 2.202 146 F HA 0.507 5.034 4.527 -0.000 0.000 0.266 146 F C 1.999 177.751 175.800 -0.081 0.000 1.173 146 F CA 0.615 58.562 58.000 -0.088 0.000 1.075 146 F CB -0.996 37.912 39.000 -0.152 0.000 1.046 146 F HN 0.447 nan 8.300 nan 0.000 0.531 147 G N -0.226 108.651 108.800 0.128 0.000 2.240 147 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.199 147 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.199 147 G C 0.667 175.621 174.900 0.090 0.000 1.342 147 G CA -0.075 45.079 45.100 0.090 0.000 1.145 147 G HN 0.445 nan 8.290 nan 0.000 0.477 148 K N 0.160 120.620 120.400 0.101 0.000 2.015 148 K HA -0.153 4.166 4.320 -0.000 0.000 0.216 148 K C 1.951 178.627 176.600 0.127 0.000 1.052 148 K CA 2.629 59.000 56.287 0.140 0.000 0.937 148 K CB -0.331 32.245 32.500 0.125 0.000 0.719 148 K HN 0.376 nan 8.250 nan 0.000 0.446 149 E N 0.917 121.186 120.200 0.115 0.000 2.153 149 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 149 E C 1.943 178.525 176.600 -0.030 0.000 0.988 149 E CA 0.907 57.369 56.400 0.103 0.000 0.811 149 E CB -0.172 29.666 29.700 0.229 0.000 0.746 149 E HN 0.383 nan 8.360 nan 0.000 0.466 150 I N 0.070 120.541 120.570 -0.164 0.000 2.145 150 I HA -0.286 3.884 4.170 -0.000 0.000 0.244 150 I C 1.736 177.565 176.117 -0.480 0.000 1.075 150 I CA 1.512 62.554 61.300 -0.430 0.000 1.332 150 I CB -1.133 36.481 38.000 -0.644 0.000 1.033 150 I HN 0.364 nan 8.210 nan 0.000 0.410 151 W N -0.804 120.535 121.300 0.065 0.000 2.584 151 W HA -0.095 4.565 4.660 -0.000 0.000 0.264 151 W C 2.748 179.276 176.519 0.014 0.000 1.264 151 W CA 0.140 57.515 57.345 0.051 0.000 1.306 151 W CB -0.868 28.647 29.460 0.091 0.000 1.110 151 W HN 0.111 nan 8.180 nan 0.000 0.606 152 C N -0.154 119.234 119.300 0.147 0.000 2.464 152 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 152 C C 1.942 176.951 174.990 0.031 0.000 1.375 152 C CA 0.659 59.722 59.018 0.076 0.000 1.761 152 C CB -0.781 26.995 27.740 0.060 0.000 1.944 152 C HN 0.172 nan 8.230 nan 0.000 0.509 153 K N 0.407 120.807 120.400 -0.000 0.000 2.493 153 K HA 0.123 4.443 4.320 -0.000 0.000 0.207 153 K C 0.401 176.982 176.600 -0.031 0.000 1.033 153 K CA 0.102 56.374 56.287 -0.026 0.000 1.161 153 K CB 0.403 32.870 32.500 -0.056 0.000 0.873 153 K HN 0.346 nan 8.250 nan 0.000 0.491 154 T N 0.449 115.014 114.554 0.019 0.000 2.937 154 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 154 T C -1.397 173.363 174.700 0.100 0.000 1.012 154 T CA -0.513 61.626 62.100 0.065 0.000 0.997 154 T CB 0.850 69.826 68.868 0.181 0.000 1.136 154 T HN -0.006 nan 8.240 nan 0.000 0.551 155 L N 1.868 123.172 121.223 0.135 0.000 2.506 155 L HA 0.669 5.009 4.340 -0.000 0.000 0.257 155 L C -1.749 175.218 176.870 0.162 0.000 0.964 155 L CA -0.671 54.238 54.840 0.115 0.000 0.836 155 L CB 2.146 44.253 42.059 0.081 0.000 1.384 155 L HN 0.559 nan 8.230 nan 0.000 0.410 156 L N 4.164 125.462 121.223 0.126 0.000 2.287 156 L HA 0.782 5.122 4.340 -0.000 0.000 0.287 156 L C -1.247 175.656 176.870 0.055 0.000 1.022 156 L CA -0.246 54.676 54.840 0.137 0.000 0.814 156 L CB 1.543 43.655 42.059 0.087 0.000 1.217 156 L HN 0.333 nan 8.230 nan 0.000 0.420 157 V N 6.229 126.173 119.914 0.051 0.000 2.459 157 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 157 V C -0.114 175.915 176.094 -0.109 0.000 1.029 157 V CA -0.664 61.620 62.300 -0.027 0.000 0.874 157 V CB 1.617 33.447 31.823 0.013 0.000 0.985 157 V HN 0.569 nan 8.190 nan 0.000 0.438 158 L N 4.654 125.732 121.223 -0.240 0.000 2.333 158 L HA 0.641 4.981 4.340 -0.000 0.000 0.280 158 L C 0.366 177.117 176.870 -0.197 0.000 1.004 158 L CA -0.284 54.388 54.840 -0.279 0.000 0.820 158 L CB 2.294 44.035 42.059 -0.529 0.000 1.247 158 L HN 0.828 nan 8.230 nan 0.000 0.416 159 T N -2.237 112.261 114.554 -0.094 0.000 2.952 159 T HA 0.473 4.823 4.350 -0.000 0.000 0.286 159 T C -0.077 174.694 174.700 0.118 0.000 1.024 159 T CA -0.542 61.506 62.100 -0.087 0.000 1.029 159 T CB 1.255 70.041 68.868 -0.136 0.000 1.094 159 T HN 0.753 nan 8.240 nan 0.000 0.515 160 H N -1.379 117.608 119.070 -0.138 0.000 2.984 160 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 160 H C 1.237 176.581 175.328 0.027 0.000 1.295 160 H CA 0.425 56.446 56.048 -0.046 0.000 1.158 160 H CB -1.931 27.811 29.762 -0.033 0.000 1.361 160 H HN 0.926 nan 8.280 nan 0.000 0.416 161 A N 0.291 123.147 122.820 0.061 0.000 2.178 161 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 161 A C 1.809 179.563 177.584 0.283 0.000 1.157 161 A CA 1.684 53.845 52.037 0.207 0.000 0.689 161 A CB -0.047 19.027 19.000 0.123 0.000 0.787 161 A HN 0.604 nan 8.150 nan 0.000 0.465 162 Q N -1.022 118.881 119.800 0.173 0.000 2.286 162 Q HA 0.285 4.625 4.340 -0.000 0.000 0.281 162 Q C -0.650 175.477 176.000 0.211 0.000 0.897 162 Q CA -0.607 55.278 55.803 0.135 0.000 1.023 162 Q CB -0.377 28.388 28.738 0.045 0.000 1.151 162 Q HN 0.515 nan 8.270 nan 0.000 0.445 163 F N 0.955 121.017 119.950 0.187 0.000 2.404 163 F HA 0.266 4.793 4.527 -0.000 0.000 0.359 163 F C -0.055 175.887 175.800 0.237 0.000 1.134 163 F CA -0.502 57.607 58.000 0.182 0.000 1.160 163 F CB 0.983 40.078 39.000 0.160 0.000 1.186 163 F HN -0.057 nan 8.300 nan 0.000 0.526 164 S N 8.871 124.316 115.700 -0.425 0.000 2.429 164 S HA 0.233 4.703 4.470 -0.000 0.000 0.292 164 S C -2.267 171.898 174.600 -0.725 0.000 1.183 164 S CA -1.511 56.476 58.200 -0.356 0.000 1.088 164 S CB -0.179 62.884 63.200 -0.229 0.000 1.018 164 S HN 0.491 nan 8.310 nan 0.000 0.511 165 P HA 0.197 nan 4.420 nan 0.000 0.263 165 P C -2.572 174.609 177.300 -0.198 0.000 1.247 165 P CA -1.239 61.707 63.100 -0.256 0.000 0.876 165 P CB -0.413 31.260 31.700 -0.045 0.000 0.928 166 P HA -0.056 nan 4.420 nan 0.000 0.267 166 P C 0.538 177.813 177.300 -0.043 0.000 1.201 166 P CA 0.549 63.599 63.100 -0.082 0.000 0.775 166 P CB 0.191 31.877 31.700 -0.023 0.000 0.854 167 D N -1.500 118.878 120.400 -0.037 0.000 2.778 167 D HA -0.233 4.406 4.640 -0.000 0.000 0.192 167 D C 0.061 176.342 176.300 -0.030 0.000 1.100 167 D CA 1.843 55.825 54.000 -0.029 0.000 1.025 167 D CB -0.799 39.986 40.800 -0.025 0.000 1.093 167 D HN 0.485 nan 8.370 nan 0.000 0.400 168 E N -1.237 118.939 120.200 -0.040 0.000 2.340 168 E HA 0.666 5.016 4.350 -0.000 0.000 0.273 168 E C -0.704 175.879 176.600 -0.028 0.000 0.891 168 E CA -0.717 55.662 56.400 -0.034 0.000 0.757 168 E CB 2.125 31.799 29.700 -0.044 0.000 1.231 168 E HN -0.061 nan 8.360 nan 0.000 0.439 169 L N 0.923 122.148 121.223 0.003 0.000 2.464 169 L HA 0.611 4.951 4.340 -0.000 0.000 0.264 169 L C -0.831 176.089 176.870 0.083 0.000 1.062 169 L CA 0.071 54.933 54.840 0.037 0.000 0.935 169 L CB 1.176 43.255 42.059 0.034 0.000 1.603 169 L HN 0.790 nan 8.230 nan 0.000 0.528 170 S N -0.791 114.976 115.700 0.111 0.000 3.772 170 S HA -0.233 4.237 4.470 -0.000 0.000 0.595 170 S C 0.573 175.316 174.600 0.239 0.000 0.670 170 S CA 0.966 59.255 58.200 0.148 0.000 1.415 170 S CB -2.366 60.900 63.200 0.109 0.000 0.866 170 S HN 0.871 nan 8.310 nan 0.000 0.842 171 Y N 2.626 122.999 120.300 0.121 0.000 2.283 171 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 171 Y C 1.991 177.981 175.900 0.150 0.000 1.176 171 Y CA 2.229 60.441 58.100 0.186 0.000 1.229 171 Y CB -0.117 38.416 38.460 0.122 0.000 0.975 171 Y HN 0.899 nan 8.280 nan 0.000 0.537 172 E N -0.314 120.028 120.200 0.237 0.000 2.107 172 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 172 E C 1.734 178.352 176.600 0.030 0.000 0.982 172 E CA 1.848 58.289 56.400 0.069 0.000 0.809 172 E CB -0.809 28.970 29.700 0.132 0.000 0.756 172 E HN 0.483 nan 8.360 nan 0.000 0.459 173 T N 0.656 115.269 114.554 0.099 0.000 2.951 173 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 173 T C 1.364 176.164 174.700 0.167 0.000 1.073 173 T CA 0.933 63.097 62.100 0.107 0.000 1.134 173 T CB -0.363 68.571 68.868 0.110 0.000 0.884 173 T HN 0.285 nan 8.240 nan 0.000 0.479 174 F N 1.817 121.759 119.950 -0.014 0.000 2.179 174 F HA -0.107 4.420 4.527 -0.000 0.000 0.292 174 F C 2.697 178.450 175.800 -0.077 0.000 1.089 174 F CA 0.972 58.963 58.000 -0.014 0.000 1.295 174 F CB -0.089 38.931 39.000 0.034 0.000 1.041 174 F HN 0.213 nan 8.300 nan 0.000 0.487 175 S N 0.551 116.048 115.700 -0.339 0.000 2.359 175 S HA -0.269 4.200 4.470 -0.000 0.000 0.223 175 S C 2.010 176.504 174.600 -0.177 0.000 1.039 175 S CA 1.803 59.765 58.200 -0.396 0.000 1.042 175 S CB -1.236 61.688 63.200 -0.460 0.000 0.915 175 S HN 0.496 nan 8.310 nan 0.000 0.439 176 S N 2.773 118.426 115.700 -0.078 0.000 2.351 176 S HA -0.089 4.381 4.470 -0.000 0.000 0.220 176 S C 1.879 176.461 174.600 -0.031 0.000 1.035 176 S CA 1.475 59.665 58.200 -0.017 0.000 1.031 176 S CB -0.579 62.627 63.200 0.010 0.000 0.928 176 S HN 0.441 nan 8.310 nan 0.000 0.433 177 K N 1.218 121.612 120.400 -0.009 0.000 2.127 177 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 177 K C 2.224 178.800 176.600 -0.040 0.000 1.047 177 K CA 1.333 57.629 56.287 0.015 0.000 0.927 177 K CB -0.302 32.258 32.500 0.100 0.000 0.716 177 K HN 0.162 nan 8.250 nan 0.000 0.450 178 R N 0.388 120.798 120.500 -0.151 0.000 2.153 178 R HA 0.008 4.348 4.340 -0.000 0.000 0.218 178 R C 1.946 178.142 176.300 -0.174 0.000 1.072 178 R CA 1.773 57.738 56.100 -0.225 0.000 0.990 178 R CB -0.555 29.448 30.300 -0.494 0.000 0.889 178 R HN 0.304 nan 8.270 nan 0.000 0.452 179 S N -0.433 115.184 115.700 -0.138 0.000 2.371 179 S HA -0.029 4.440 4.470 -0.000 0.000 0.221 179 S C 1.443 176.017 174.600 -0.043 0.000 1.036 179 S CA 0.807 58.950 58.200 -0.096 0.000 0.965 179 S CB -0.301 62.875 63.200 -0.040 0.000 0.845 179 S HN 0.225 nan 8.310 nan 0.000 0.475 180 D N 2.501 122.888 120.400 -0.021 0.000 2.103 180 D HA -0.135 4.505 4.640 -0.000 0.000 0.190 180 D C 2.545 178.832 176.300 -0.022 0.000 0.997 180 D CA 2.118 56.118 54.000 -0.001 0.000 0.833 180 D CB -0.787 40.017 40.800 0.006 0.000 0.961 180 D HN 0.656 nan 8.370 nan 0.000 0.447 181 S N 0.487 116.167 115.700 -0.034 0.000 2.359 181 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 181 S C 2.097 176.655 174.600 -0.070 0.000 1.035 181 S CA 0.772 58.944 58.200 -0.046 0.000 1.018 181 S CB -0.691 62.490 63.200 -0.031 0.000 0.876 181 S HN 0.095 nan 8.310 nan 0.000 0.448 182 L N 0.820 122.003 121.223 -0.067 0.000 2.012 182 L HA 0.057 4.396 4.340 -0.000 0.000 0.210 182 L C 2.507 179.315 176.870 -0.104 0.000 1.073 182 L CA 1.393 56.186 54.840 -0.078 0.000 0.748 182 L CB -1.307 40.716 42.059 -0.060 0.000 0.891 182 L HN 0.307 nan 8.230 nan 0.000 0.431 183 L N -0.912 120.282 121.223 -0.049 0.000 2.046 183 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 183 L C 2.534 179.331 176.870 -0.122 0.000 1.077 183 L CA 1.516 56.372 54.840 0.026 0.000 0.747 183 L CB -0.812 41.336 42.059 0.149 0.000 0.896 183 L HN 0.164 nan 8.230 nan 0.000 0.432 184 K N -0.639 119.679 120.400 -0.137 0.000 2.032 184 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 184 K C 2.017 178.446 176.600 -0.286 0.000 1.048 184 K CA 1.940 58.094 56.287 -0.221 0.000 0.927 184 K CB -0.590 31.834 32.500 -0.127 0.000 0.712 184 K HN 0.320 nan 8.250 nan 0.000 0.441 185 T N 1.502 115.921 114.554 -0.225 0.000 2.833 185 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 185 T C 1.936 176.436 174.700 -0.332 0.000 1.054 185 T CA 1.252 63.217 62.100 -0.226 0.000 1.135 185 T CB -0.046 68.723 68.868 -0.165 0.000 0.869 185 T HN 0.197 nan 8.240 nan 0.000 0.466 186 I N 0.423 120.735 120.570 -0.429 0.000 2.480 186 I HA -0.009 4.161 4.170 -0.000 0.000 0.251 186 I C 2.700 178.396 176.117 -0.703 0.000 1.124 186 I CA 0.793 61.720 61.300 -0.623 0.000 1.444 186 I CB -0.348 37.272 38.000 -0.633 0.000 1.098 186 I HN 0.097 nan 8.210 nan 0.000 0.428 187 R N 1.743 121.688 120.500 -0.925 0.000 2.073 187 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 187 R C 2.300 178.227 176.300 -0.622 0.000 1.134 187 R CA 1.771 57.098 56.100 -1.288 0.000 0.952 187 R CB -0.220 28.975 30.300 -1.842 0.000 0.850 187 R HN 0.313 nan 8.270 nan 0.000 0.433 188 A N 0.244 122.784 122.820 -0.466 0.000 1.843 188 A HA 0.097 4.416 4.320 -0.000 0.000 0.213 188 A C 2.421 179.866 177.584 -0.231 0.000 1.202 188 A CA 1.183 53.049 52.037 -0.285 0.000 0.607 188 A CB -1.376 17.492 19.000 -0.220 0.000 0.847 188 A HN 0.557 nan 8.150 nan 0.000 0.445 189 G N 0.430 109.084 108.800 -0.245 0.000 2.553 189 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 189 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 189 G C 1.293 176.100 174.900 -0.156 0.000 1.195 189 G CA 1.477 46.469 45.100 -0.181 0.000 0.779 189 G HN 1.059 nan 8.290 nan 0.000 0.577 190 S N 0.797 116.352 115.700 -0.241 0.000 4.120 190 S HA 0.475 4.945 4.470 -0.000 0.000 0.215 190 S C 1.575 176.118 174.600 -0.095 0.000 1.347 190 S CA 0.888 59.011 58.200 -0.129 0.000 0.889 190 S CB 0.497 63.555 63.200 -0.238 0.000 1.585 190 S HN 0.817 nan 8.310 nan 0.000 0.447 191 K N 3.583 123.944 120.400 -0.066 0.000 2.317 191 K HA -0.399 3.921 4.320 -0.000 0.000 0.211 191 K C 1.858 178.441 176.600 -0.028 0.000 1.018 191 K CA 2.729 58.986 56.287 -0.050 0.000 0.925 191 K CB -1.927 30.563 32.500 -0.018 0.000 0.877 191 K HN 0.984 nan 8.250 nan 0.000 0.490 192 M N -0.242 119.369 119.600 0.017 0.000 2.110 192 M HA -0.243 4.237 4.480 -0.000 0.000 0.257 192 M C 2.313 178.640 176.300 0.044 0.000 1.071 192 M CA 2.676 58.005 55.300 0.049 0.000 1.096 192 M CB -0.530 32.134 32.600 0.105 0.000 1.300 192 M HN 0.408 nan 8.290 nan 0.000 0.411 193 R N 1.569 122.096 120.500 0.046 0.000 2.200 193 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 193 R C 2.153 178.469 176.300 0.027 0.000 1.127 193 R CA 1.786 57.941 56.100 0.092 0.000 0.989 193 R CB -1.013 29.398 30.300 0.185 0.000 0.869 193 R HN 0.665 nan 8.270 nan 0.000 0.459 194 K N 1.203 121.546 120.400 -0.095 0.000 2.071 194 K HA -0.268 4.052 4.320 -0.000 0.000 0.217 194 K C 1.974 178.561 176.600 -0.022 0.000 1.054 194 K CA 1.816 58.023 56.287 -0.133 0.000 0.937 194 K CB -0.183 32.248 32.500 -0.114 0.000 0.719 194 K HN 0.046 nan 8.250 nan 0.000 0.454 195 Q N -0.067 119.746 119.800 0.021 0.000 2.204 195 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 195 Q C 2.007 178.061 176.000 0.090 0.000 0.946 195 Q CA 1.310 57.142 55.803 0.048 0.000 0.859 195 Q CB 0.107 28.863 28.738 0.030 0.000 0.946 195 Q HN 0.450 nan 8.270 nan 0.000 0.474 196 E N 0.110 120.372 120.200 0.103 0.000 2.274 196 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 196 E C 1.369 178.064 176.600 0.159 0.000 0.996 196 E CA 0.066 56.533 56.400 0.112 0.000 0.840 196 E CB -0.269 29.491 29.700 0.100 0.000 0.772 196 E HN 0.152 nan 8.360 nan 0.000 0.491 197 F N 1.654 121.605 119.950 0.001 0.000 2.043 197 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 197 F C 2.140 177.942 175.800 0.004 0.000 1.118 197 F CA 2.088 60.085 58.000 -0.005 0.000 1.202 197 F CB -0.271 38.709 39.000 -0.033 0.000 0.965 197 F HN 0.083 nan 8.300 nan 0.000 0.482 198 E N -0.302 120.006 120.200 0.179 0.000 2.273 198 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 198 E C 1.797 178.404 176.600 0.011 0.000 1.002 198 E CA 1.250 57.689 56.400 0.065 0.000 0.828 198 E CB -0.139 29.610 29.700 0.083 0.000 0.747 198 E HN 0.437 nan 8.360 nan 0.000 0.491 199 D N -0.546 119.869 120.400 0.025 0.000 2.088 199 D HA -0.131 4.509 4.640 -0.000 0.000 0.191 199 D C 1.911 178.201 176.300 -0.017 0.000 0.992 199 D CA 1.257 55.264 54.000 0.012 0.000 0.831 199 D CB -0.337 40.480 40.800 0.028 0.000 0.973 199 D HN 0.003 nan 8.370 nan 0.000 0.447 200 S N -1.115 114.559 115.700 -0.043 0.000 2.456 200 S HA 0.364 4.834 4.470 -0.000 0.000 0.224 200 S C 0.160 174.690 174.600 -0.117 0.000 1.035 200 S CA 0.672 58.834 58.200 -0.064 0.000 0.940 200 S CB -0.016 63.158 63.200 -0.043 0.000 0.799 200 S HN 0.527 nan 8.310 nan 0.000 0.508 201 A N 0.619 123.300 122.820 -0.233 0.000 2.379 201 A HA -0.140 4.180 4.320 -0.000 0.000 0.665 201 A C 0.813 178.237 177.584 -0.266 0.000 0.178 201 A CA 0.462 52.308 52.037 -0.318 0.000 0.125 201 A CB -1.736 17.165 19.000 -0.165 0.000 3.856 201 A HN 0.429 nan 8.150 nan 0.000 0.531 202 I N 1.864 122.220 120.570 -0.357 0.000 2.193 202 I HA 0.247 4.416 4.170 -0.000 0.000 0.240 202 I C 1.425 177.509 176.117 -0.054 0.000 1.084 202 I CA 1.711 62.919 61.300 -0.153 0.000 1.365 202 I CB -0.562 37.383 38.000 -0.092 0.000 1.064 202 I HN 2.459 nan 8.210 nan 0.000 0.410 203 A N 0.114 122.908 122.820 -0.043 0.000 2.435 203 A HA 0.026 4.346 4.320 -0.000 0.000 0.686 203 A C -0.400 177.208 177.584 0.041 0.000 0.138 203 A CA -0.155 51.888 52.037 0.009 0.000 0.024 203 A CB -1.132 17.876 19.000 0.013 0.000 3.974 203 A HN 0.583 nan 8.150 nan 0.000 0.548 204 V N -1.310 118.647 119.914 0.071 0.000 3.001 204 V HA 0.969 5.089 4.120 -0.000 0.000 0.314 204 V C -0.006 176.175 176.094 0.146 0.000 1.099 204 V CA -0.520 61.825 62.300 0.075 0.000 0.989 204 V CB 1.946 33.784 31.823 0.024 0.000 1.040 204 V HN 1.911 nan 8.190 nan 0.000 0.434 205 V N 2.234 122.221 119.914 0.121 0.000 2.789 205 V HA 0.577 4.697 4.120 -0.000 0.000 0.311 205 V C -1.340 174.873 176.094 0.199 0.000 1.073 205 V CA -0.478 61.949 62.300 0.213 0.000 0.921 205 V CB 1.899 33.814 31.823 0.153 0.000 1.009 205 V HN 0.867 nan 8.190 nan 0.000 0.426 206 Y N 1.940 122.280 120.300 0.065 0.000 2.387 206 Y HA 0.828 5.377 4.550 -0.000 0.000 0.336 206 Y C 0.400 176.259 175.900 -0.068 0.000 1.067 206 Y CA -0.712 57.394 58.100 0.010 0.000 1.114 206 Y CB 2.051 40.539 38.460 0.047 0.000 1.208 206 Y HN 0.800 nan 8.280 nan 0.000 0.458 207 A N 1.920 124.637 122.820 -0.173 0.000 2.475 207 A HA 0.740 5.060 4.320 -0.000 0.000 0.301 207 A C -1.272 175.766 177.584 -0.909 0.000 1.059 207 A CA -0.737 50.796 52.037 -0.839 0.000 0.710 207 A CB 1.646 20.187 19.000 -0.765 0.000 1.288 207 A HN 0.572 nan 8.150 nan 0.000 0.408 208 E N 1.198 120.517 120.200 -1.469 0.000 2.873 208 E HA 0.257 4.607 4.350 -0.000 0.000 0.232 208 E C -0.022 176.303 176.600 -0.458 0.000 1.123 208 E CA -0.213 55.771 56.400 -0.694 0.000 0.809 208 E CB -0.448 29.030 29.700 -0.370 0.000 1.366 208 E HN 0.681 nan 8.360 nan 0.000 0.400 209 N N 0.751 119.227 118.700 -0.373 0.000 2.205 209 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 209 N C 0.716 176.241 175.510 0.026 0.000 1.015 209 N CA 0.691 53.716 53.050 -0.043 0.000 0.862 209 N CB 0.053 38.494 38.487 -0.076 0.000 0.986 209 N HN 0.321 nan 8.380 nan 0.000 0.429 210 S N -0.458 115.212 115.700 -0.050 0.000 2.549 210 S HA -0.003 4.467 4.470 -0.000 0.000 0.278 210 S C 1.397 176.026 174.600 0.048 0.000 1.344 210 S CA -0.037 58.160 58.200 -0.006 0.000 1.025 210 S CB 0.796 63.986 63.200 -0.017 0.000 0.851 210 S HN 0.369 nan 8.310 nan 0.000 0.530 211 G N 2.413 111.239 108.800 0.044 0.000 2.920 211 G HA2 0.039 3.999 3.960 -0.000 0.000 0.208 211 G HA3 0.039 3.999 3.960 -0.000 0.000 0.208 211 G C 1.046 175.975 174.900 0.048 0.000 1.159 211 G CA -0.224 44.908 45.100 0.053 0.000 0.784 211 G HN 0.682 nan 8.290 nan 0.000 0.535 212 R N -0.232 120.294 120.500 0.042 0.000 2.466 212 R HA 0.119 4.459 4.340 -0.000 0.000 0.279 212 R C 1.620 177.945 176.300 0.042 0.000 0.976 212 R CA -0.198 55.924 56.100 0.037 0.000 1.081 212 R CB -0.460 29.858 30.300 0.029 0.000 1.215 212 R HN 0.350 nan 8.270 nan 0.000 0.546 213 C N 0.859 120.196 119.300 0.062 0.000 2.411 213 C HA -0.044 4.416 4.460 -0.000 0.000 0.279 213 C C 0.550 175.580 174.990 0.067 0.000 1.288 213 C CA 0.892 59.956 59.018 0.076 0.000 1.764 213 C CB -0.453 27.377 27.740 0.150 0.000 1.974 213 C HN 0.655 nan 8.230 nan 0.000 0.498 214 S N -0.976 114.761 115.700 0.062 0.000 3.661 214 S HA -0.061 4.409 4.470 -0.000 0.000 0.772 214 S C -0.458 174.173 174.600 0.052 0.000 1.194 214 S CA 0.312 58.538 58.200 0.043 0.000 1.148 214 S CB -0.259 62.956 63.200 0.025 0.000 0.564 214 S HN 0.667 nan 8.310 nan 0.000 0.482 215 K N 2.218 122.637 120.400 0.033 0.000 2.385 215 K HA 0.671 4.991 4.320 -0.000 0.000 0.274 215 K C 0.739 177.349 176.600 0.017 0.000 0.981 215 K CA -0.138 56.165 56.287 0.027 0.000 1.400 215 K CB 0.143 32.651 32.500 0.013 0.000 2.019 215 K HN 0.870 nan 8.250 nan 0.000 0.855 216 N N -1.192 117.511 118.700 0.005 0.000 3.378 216 N HA 0.102 4.842 4.740 -0.000 0.000 0.294 216 N C -0.231 175.274 175.510 -0.010 0.000 1.544 216 N CA -0.288 52.761 53.050 -0.003 0.000 0.872 216 N CB -0.058 38.428 38.487 -0.002 0.000 1.670 216 N HN 0.220 nan 8.380 nan 0.000 0.551 217 D N 0.514 120.906 120.400 -0.013 0.000 2.160 217 D HA -0.196 4.444 4.640 -0.000 0.000 0.189 217 D C 0.455 176.743 176.300 -0.020 0.000 1.003 217 D CA 2.256 56.246 54.000 -0.016 0.000 0.846 217 D CB -0.095 40.694 40.800 -0.018 0.000 0.949 217 D HN 0.532 nan 8.370 nan 0.000 0.446 218 K N 0.017 120.402 120.400 -0.026 0.000 2.520 218 K HA 0.134 4.454 4.320 -0.000 0.000 0.205 218 K C -0.390 176.190 176.600 -0.034 0.000 1.035 218 K CA 0.136 56.403 56.287 -0.033 0.000 1.188 218 K CB 0.517 32.991 32.500 -0.043 0.000 0.894 218 K HN 0.044 nan 8.250 nan 0.000 0.497 219 D N 1.597 121.983 120.400 -0.024 0.000 2.981 219 D HA -0.175 4.465 4.640 -0.000 0.000 0.223 219 D C -1.019 175.269 176.300 -0.021 0.000 1.151 219 D CA 0.910 54.899 54.000 -0.019 0.000 0.827 219 D CB -0.429 40.358 40.800 -0.022 0.000 1.101 219 D HN 0.609 nan 8.370 nan 0.000 0.426 220 E N -0.073 120.109 120.200 -0.029 0.000 2.166 220 E HA 0.411 4.761 4.350 -0.000 0.000 0.275 220 E C -0.352 176.237 176.600 -0.018 0.000 0.941 220 E CA -1.177 55.196 56.400 -0.045 0.000 0.784 220 E CB 1.218 30.864 29.700 -0.091 0.000 1.115 220 E HN 0.009 nan 8.360 nan 0.000 0.399 221 K N 1.694 122.093 120.400 -0.002 0.000 2.401 221 K HA -0.003 4.317 4.320 -0.000 0.000 0.267 221 K C -0.565 176.133 176.600 0.165 0.000 1.140 221 K CA 0.482 56.839 56.287 0.116 0.000 1.199 221 K CB 0.075 32.705 32.500 0.216 0.000 0.822 221 K HN 0.596 nan 8.250 nan 0.000 0.488 222 A N 3.897 126.831 122.820 0.191 0.000 2.313 222 A HA 0.673 4.993 4.320 -0.000 0.000 0.323 222 A C -0.520 177.180 177.584 0.193 0.000 1.133 222 A CA -0.872 51.272 52.037 0.178 0.000 0.847 222 A CB 0.783 19.826 19.000 0.072 0.000 1.308 222 A HN 0.582 nan 8.150 nan 0.000 0.475 223 L N 0.456 121.758 121.223 0.132 0.000 2.544 223 L HA 0.406 4.746 4.340 -0.000 0.000 0.256 223 L C -1.079 175.751 176.870 -0.067 0.000 1.097 223 L CA -1.897 52.968 54.840 0.041 0.000 0.812 223 L CB 1.070 43.158 42.059 0.047 0.000 1.440 223 L HN 0.594 nan 8.230 nan 0.000 0.496 224 P HA -0.129 nan 4.420 nan 0.000 0.220 224 P C 0.871 178.021 177.300 -0.251 0.000 1.152 224 P CA 1.365 64.288 63.100 -0.295 0.000 0.812 224 P CB -0.123 31.214 31.700 -0.604 0.000 0.792 225 N N 0.296 118.843 118.700 -0.254 0.000 2.258 225 N HA -0.137 4.603 4.740 -0.000 0.000 0.187 225 N C 1.464 176.934 175.510 -0.065 0.000 1.012 225 N CA 2.805 55.780 53.050 -0.126 0.000 0.870 225 N CB -0.701 37.746 38.487 -0.067 0.000 0.977 225 N HN 0.256 nan 8.380 nan 0.000 0.434 226 G N -0.898 107.872 108.800 -0.050 0.000 2.391 226 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.204 226 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.204 226 G C -0.159 174.743 174.900 0.005 0.000 1.012 226 G CA 0.164 45.251 45.100 -0.021 0.000 0.651 226 G HN 0.732 nan 8.290 nan 0.000 0.494 227 E N 0.941 121.152 120.200 0.019 0.000 2.322 227 E HA 0.694 5.044 4.350 -0.000 0.000 0.257 227 E C 0.325 176.961 176.600 0.060 0.000 1.155 227 E CA -0.305 56.114 56.400 0.031 0.000 0.936 227 E CB 1.305 31.024 29.700 0.031 0.000 1.130 227 E HN 0.956 nan 8.360 nan 0.000 0.465 228 A N 1.698 124.536 122.820 0.029 0.000 2.362 228 A HA 0.098 4.418 4.320 -0.000 0.000 0.276 228 A C 0.664 178.267 177.584 0.032 0.000 1.153 228 A CA -0.675 51.361 52.037 -0.002 0.000 0.813 228 A CB -0.380 18.565 19.000 -0.092 0.000 1.081 228 A HN 0.892 nan 8.150 nan 0.000 0.507 229 W N 3.239 124.537 121.300 -0.002 0.000 2.494 229 W HA -0.045 4.614 4.660 -0.000 0.000 0.286 229 W C 0.882 177.392 176.519 -0.015 0.000 1.218 229 W CA 0.719 58.071 57.345 0.012 0.000 1.313 229 W CB -0.773 28.716 29.460 0.048 0.000 1.105 229 W HN 0.575 nan 8.180 nan 0.000 0.561 230 I N 1.934 121.963 120.570 -0.903 0.000 2.163 230 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 230 I C -0.335 175.519 176.117 -0.439 0.000 1.081 230 I CA 1.394 62.185 61.300 -0.847 0.000 1.353 230 I CB -1.996 35.393 38.000 -1.018 0.000 1.054 230 I HN -0.188 nan 8.210 nan 0.000 0.407 231 P HA -0.183 nan 4.420 nan 0.000 0.213 231 P C 1.015 178.197 177.300 -0.197 0.000 1.170 231 P CA 1.778 64.747 63.100 -0.219 0.000 0.902 231 P CB -0.350 31.270 31.700 -0.133 0.000 0.789 232 N N -0.106 118.522 118.700 -0.120 0.000 2.381 232 N HA -0.125 4.614 4.740 -0.000 0.000 0.182 232 N C 1.593 177.015 175.510 -0.145 0.000 1.025 232 N CA 0.968 53.947 53.050 -0.119 0.000 0.888 232 N CB -1.389 37.096 38.487 -0.003 0.000 0.965 232 N HN 0.101 nan 8.380 nan 0.000 0.438 233 L N 1.260 122.434 121.223 -0.081 0.000 2.056 233 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 233 L C 2.277 179.087 176.870 -0.099 0.000 1.078 233 L CA 1.301 56.137 54.840 -0.007 0.000 0.749 233 L CB -0.770 41.362 42.059 0.122 0.000 0.901 233 L HN 0.159 nan 8.230 nan 0.000 0.433 234 V N -1.736 118.050 119.914 -0.214 0.000 2.548 234 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 234 V C 2.592 178.416 176.094 -0.449 0.000 1.055 234 V CA 1.703 63.880 62.300 -0.204 0.000 1.065 234 V CB -1.224 30.506 31.823 -0.155 0.000 0.681 234 V HN 0.620 nan 8.190 nan 0.000 0.462 235 K N 2.111 121.977 120.400 -0.890 0.000 2.044 235 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 235 K C 2.121 178.521 176.600 -0.333 0.000 1.049 235 K CA 2.462 58.136 56.287 -1.022 0.000 0.927 235 K CB -0.892 31.152 32.500 -0.760 0.000 0.713 235 K HN 0.531 nan 8.250 nan 0.000 0.443 236 A N 1.319 124.023 122.820 -0.193 0.000 1.858 236 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 236 A C 2.154 179.720 177.584 -0.029 0.000 1.190 236 A CA 1.744 53.743 52.037 -0.064 0.000 0.617 236 A CB -0.670 18.321 19.000 -0.015 0.000 0.827 236 A HN 0.389 nan 8.150 nan 0.000 0.443 237 I N 0.291 120.850 120.570 -0.018 0.000 2.315 237 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 237 I C 2.396 178.541 176.117 0.046 0.000 1.125 237 I CA 2.020 63.338 61.300 0.030 0.000 1.392 237 I CB -2.196 35.846 38.000 0.070 0.000 1.065 237 I HN 0.239 nan 8.210 nan 0.000 0.424 238 T N 0.779 115.354 114.554 0.035 0.000 2.770 238 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 238 T C 1.510 176.254 174.700 0.073 0.000 1.039 238 T CA 1.384 63.539 62.100 0.092 0.000 1.142 238 T CB -0.146 68.797 68.868 0.125 0.000 0.868 238 T HN 0.293 nan 8.240 nan 0.000 0.435 239 D N 0.939 121.363 120.400 0.040 0.000 2.144 239 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 239 D C 2.186 178.505 176.300 0.032 0.000 0.984 239 D CA 0.642 54.668 54.000 0.043 0.000 0.834 239 D CB -0.505 40.312 40.800 0.029 0.000 0.955 239 D HN 0.201 nan 8.370 nan 0.000 0.465 240 V N 1.237 121.165 119.914 0.024 0.000 2.453 240 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 240 V C 2.464 178.568 176.094 0.017 0.000 1.048 240 V CA 1.583 63.894 62.300 0.017 0.000 1.049 240 V CB -0.597 31.234 31.823 0.014 0.000 0.672 240 V HN 0.181 nan 8.190 nan 0.000 0.457 241 A N -0.720 122.118 122.820 0.030 0.000 1.969 241 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 241 A C 2.372 179.975 177.584 0.032 0.000 1.169 241 A CA 2.274 54.329 52.037 0.030 0.000 0.635 241 A CB -0.637 18.395 19.000 0.053 0.000 0.810 241 A HN 0.488 nan 8.150 nan 0.000 0.445 242 T N 1.006 115.586 114.554 0.043 0.000 2.809 242 T HA -0.042 4.308 4.350 -0.000 0.000 0.260 242 T C 0.897 175.611 174.700 0.024 0.000 1.039 242 T CA 0.555 62.680 62.100 0.041 0.000 1.141 242 T CB -0.529 68.373 68.868 0.056 0.000 0.869 242 T HN 0.877 nan 8.240 nan 0.000 0.437 243 N N 3.101 121.813 118.700 0.019 0.000 2.411 243 N HA -0.062 4.678 4.740 -0.000 0.000 0.265 243 N C -0.184 175.325 175.510 -0.001 0.000 1.266 243 N CA -0.138 52.918 53.050 0.009 0.000 0.889 243 N CB 0.287 38.779 38.487 0.008 0.000 1.069 243 N HN 0.426 nan 8.380 nan 0.000 0.476 244 Q N 1.437 121.234 119.800 -0.005 0.000 2.800 244 Q HA 0.058 4.398 4.340 -0.000 0.000 0.261 244 Q C -0.177 175.805 176.000 -0.029 0.000 1.093 244 Q CA 0.202 55.995 55.803 -0.016 0.000 0.943 244 Q CB -0.222 28.508 28.738 -0.014 0.000 1.591 244 Q HN 0.507 nan 8.270 nan 0.000 0.429 245 R N 0.595 121.077 120.500 -0.031 0.000 2.583 245 R HA 0.204 4.544 4.340 -0.000 0.000 0.268 245 R C 1.711 177.960 176.300 -0.085 0.000 1.101 245 R CA 0.704 56.777 56.100 -0.045 0.000 1.180 245 R CB 0.402 30.687 30.300 -0.025 0.000 1.128 245 R HN 0.272 nan 8.270 nan 0.000 0.568 246 K N 1.526 121.836 120.400 -0.149 0.000 2.127 246 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 246 K C 0.752 177.217 176.600 -0.225 0.000 1.047 246 K CA 1.814 57.920 56.287 -0.303 0.000 0.927 246 K CB -1.133 30.937 32.500 -0.717 0.000 0.716 246 K HN 1.042 nan 8.250 nan 0.000 0.450 247 A N -3.487 119.271 122.820 -0.104 0.000 2.435 247 A HA 0.405 4.725 4.320 -0.000 0.000 0.686 247 A C 0.521 178.149 177.584 0.072 0.000 0.138 247 A CA 0.077 52.094 52.037 -0.034 0.000 0.024 247 A CB -2.134 16.839 19.000 -0.044 0.000 3.974 247 A HN 2.071 nan 8.150 nan 0.000 0.548 248 I N 3.256 123.830 120.570 0.006 0.000 2.978 248 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 248 I C 0.763 176.946 176.117 0.109 0.000 1.218 248 I CA 1.671 62.972 61.300 0.002 0.000 1.393 248 I CB -1.339 36.552 38.000 -0.183 0.000 1.394 248 I HN 1.972 nan 8.210 nan 0.000 0.541 249 H N 3.742 122.803 119.070 -0.015 0.000 2.941 249 H HA 0.891 5.447 4.556 -0.000 0.000 0.344 249 H C 0.233 175.575 175.328 0.024 0.000 1.235 249 H CA -0.193 55.856 56.048 0.002 0.000 1.149 249 H CB 0.653 30.412 29.762 -0.006 0.000 1.885 249 H HN 2.298 nan 8.280 nan 0.000 0.558 250 V N 0.000 119.909 119.914 -0.008 0.000 2.409 250 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 250 V CA 0.000 62.273 62.300 -0.046 0.000 1.235 250 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 250 V HN 0.000 nan 8.190 nan 0.000 0.556