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 1w8x_1_E DATA FIRST_RESID 7 DATA SEQUENCE LTPAQQAALR NQQAMAANLQ ARQIVLQQSY PVIQQVETQT FDPANRSVFD DATA SEQUENCE VTPANVGIVK GFLVKVTAAI TNNHATEAVA LTDFGPANLV QRVIYYDPDN DATA SEQUENCE QRHTETSGWH LHFVNTAKQG APFLSSMVTD SPIKYGDVMN VIDAPATIAA DATA SEQUENCE GATGELTMYY WVPLAYSETD LTGAVLANVP QSKQRLKLEF ANNNTAFAAV DATA SEQUENCE GANPLEAIYQ GAGAADCEFE EISYTVYQSY LDQLPVGQNG YILPLIDLST DATA SEQUENCE LYNLENSAQA GLTPNVDFVV QYANLYRYLS TIAVFDNGGS FNAGTDINYL DATA SEQUENCE SQRTANFSDT RKLDPKTWAA QTRRRIATDF PKGVYYCDNR DKPIYTLQYG DATA SEQUENCE NVGFVVNPKT VNQNARLLMG YEYFTSRT 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.871 176.870 0.001 0.000 1.165 7 L CA 0.000 54.841 54.840 0.001 0.000 0.813 7 L CB 0.000 42.060 42.059 0.001 0.000 0.961 8 T N -0.798 113.757 114.554 0.001 0.000 3.088 8 T HA 0.015 4.365 4.350 0.000 0.000 0.416 8 T C -2.428 172.273 174.700 0.001 0.000 1.140 8 T CA -0.219 61.882 62.100 0.001 0.000 1.011 8 T CB 0.818 69.687 68.868 0.002 0.000 1.475 8 T HN -0.181 nan 8.240 nan 0.000 0.423 9 P HA -0.027 nan 4.420 nan 0.000 0.216 9 P C 1.488 178.789 177.300 0.002 0.000 1.153 9 P CA 1.537 64.638 63.100 0.001 0.000 0.844 9 P CB -0.020 31.681 31.700 0.001 0.000 0.787 10 A N 0.388 123.209 122.820 0.002 0.000 1.873 10 A HA -0.200 4.120 4.320 0.000 0.000 0.215 10 A C 2.413 179.998 177.584 0.003 0.000 1.186 10 A CA 1.526 53.564 52.037 0.003 0.000 0.616 10 A CB -1.442 17.560 19.000 0.003 0.000 0.823 10 A HN 0.174 nan 8.150 nan 0.000 0.442 11 Q N -0.497 119.305 119.800 0.002 0.000 2.084 11 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 11 Q C 2.308 178.309 176.000 0.002 0.000 0.978 11 Q CA 1.766 57.571 55.803 0.002 0.000 0.844 11 Q CB -0.262 28.477 28.738 0.002 0.000 0.898 11 Q HN 0.774 nan 8.270 nan 0.000 0.426 12 Q N 0.190 119.991 119.800 0.001 0.000 2.084 12 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 12 Q C 2.175 178.176 176.000 0.001 0.000 0.978 12 Q CA 1.280 57.084 55.803 0.001 0.000 0.844 12 Q CB -0.235 28.504 28.738 0.001 0.000 0.898 12 Q HN 0.380 nan 8.270 nan 0.000 0.426 13 A N 1.248 124.069 122.820 0.002 0.000 1.902 13 A HA -0.123 4.197 4.320 0.000 0.000 0.217 13 A C 2.316 179.901 177.584 0.001 0.000 1.181 13 A CA 1.625 53.663 52.037 0.002 0.000 0.623 13 A CB -0.778 18.224 19.000 0.003 0.000 0.818 13 A HN 0.396 nan 8.150 nan 0.000 0.443 14 A N -0.578 122.243 122.820 0.001 0.000 1.898 14 A HA 0.043 4.363 4.320 0.000 0.000 0.216 14 A C 1.994 179.577 177.584 -0.001 0.000 1.181 14 A CA 1.629 53.666 52.037 0.001 0.000 0.620 14 A CB -0.538 18.463 19.000 0.002 0.000 0.819 14 A HN 0.396 nan 8.150 nan 0.000 0.442 15 L N -0.281 120.941 121.223 -0.001 0.000 2.046 15 L HA -0.126 4.214 4.340 0.000 0.000 0.208 15 L C 2.611 179.479 176.870 -0.003 0.000 1.077 15 L CA 1.854 56.693 54.840 -0.001 0.000 0.747 15 L CB -0.732 41.327 42.059 -0.001 0.000 0.896 15 L HN 0.304 nan 8.230 nan 0.000 0.432 16 R N -0.550 119.948 120.500 -0.002 0.000 2.075 16 R HA -0.117 4.223 4.340 0.000 0.000 0.232 16 R C 2.078 178.375 176.300 -0.006 0.000 1.126 16 R CA 1.267 57.364 56.100 -0.003 0.000 0.963 16 R CB -0.491 29.808 30.300 -0.002 0.000 0.858 16 R HN 0.394 nan 8.270 nan 0.000 0.435 17 N N 1.011 119.706 118.700 -0.007 0.000 2.120 17 N HA -0.155 4.585 4.740 0.000 0.000 0.188 17 N C 1.742 177.244 175.510 -0.014 0.000 1.024 17 N CA 1.276 54.319 53.050 -0.011 0.000 0.852 17 N CB -0.213 38.268 38.487 -0.010 0.000 1.003 17 N HN 0.329 nan 8.380 nan 0.000 0.424 18 Q N 0.509 120.303 119.800 -0.011 0.000 2.084 18 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 18 Q C 1.923 177.916 176.000 -0.011 0.000 0.978 18 Q CA 1.208 57.005 55.803 -0.011 0.000 0.844 18 Q CB -0.190 28.544 28.738 -0.007 0.000 0.898 18 Q HN 0.542 nan 8.270 nan 0.000 0.426 19 Q N -0.006 119.788 119.800 -0.009 0.000 2.167 19 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 19 Q C 2.075 178.068 176.000 -0.010 0.000 0.970 19 Q CA 1.123 56.921 55.803 -0.008 0.000 0.855 19 Q CB -0.120 28.615 28.738 -0.005 0.000 0.911 19 Q HN 0.358 nan 8.270 nan 0.000 0.438 20 A N 0.792 123.604 122.820 -0.013 0.000 1.897 20 A HA -0.136 4.184 4.320 0.000 0.000 0.215 20 A C 2.070 179.639 177.584 -0.024 0.000 1.181 20 A CA 1.000 53.028 52.037 -0.016 0.000 0.620 20 A CB -0.292 18.697 19.000 -0.018 0.000 0.821 20 A HN 0.203 nan 8.150 nan 0.000 0.443 21 M N -0.167 119.416 119.600 -0.028 0.000 2.080 21 M HA -0.166 4.314 4.480 0.000 0.000 0.260 21 M C 2.514 178.797 176.300 -0.028 0.000 1.068 21 M CA 1.741 57.020 55.300 -0.035 0.000 1.109 21 M CB -1.465 31.115 32.600 -0.034 0.000 1.342 21 M HN 0.495 nan 8.290 nan 0.000 0.405 22 A N 0.010 122.818 122.820 -0.020 0.000 1.902 22 A HA 0.007 4.327 4.320 0.000 0.000 0.217 22 A C 2.421 179.997 177.584 -0.013 0.000 1.181 22 A CA 2.089 54.117 52.037 -0.015 0.000 0.623 22 A CB -0.891 18.103 19.000 -0.010 0.000 0.818 22 A HN 0.490 nan 8.150 nan 0.000 0.443 23 A N 0.283 123.096 122.820 -0.012 0.000 1.902 23 A HA -0.220 4.100 4.320 0.000 0.000 0.217 23 A C 1.963 179.540 177.584 -0.012 0.000 1.181 23 A CA 2.137 54.169 52.037 -0.009 0.000 0.623 23 A CB -0.795 18.201 19.000 -0.007 0.000 0.818 23 A HN 0.652 nan 8.150 nan 0.000 0.443 24 N N -0.289 118.399 118.700 -0.020 0.000 2.025 24 N HA -0.169 4.571 4.740 0.000 0.000 0.194 24 N C 1.603 177.097 175.510 -0.026 0.000 1.044 24 N CA 1.760 54.793 53.050 -0.028 0.000 0.851 24 N CB -0.367 38.092 38.487 -0.045 0.000 1.036 24 N HN 0.282 nan 8.380 nan 0.000 0.422 25 L N 1.253 122.460 121.223 -0.027 0.000 2.042 25 L HA -0.177 4.163 4.340 0.000 0.000 0.210 25 L C 2.347 179.209 176.870 -0.014 0.000 1.076 25 L CA 1.861 56.688 54.840 -0.023 0.000 0.749 25 L CB -1.206 40.841 42.059 -0.021 0.000 0.893 25 L HN 0.434 nan 8.230 nan 0.000 0.432 26 Q N -0.945 118.849 119.800 -0.010 0.000 2.084 26 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 26 Q C 2.121 178.120 176.000 -0.002 0.000 0.978 26 Q CA 1.853 57.653 55.803 -0.004 0.000 0.844 26 Q CB -0.210 28.527 28.738 -0.002 0.000 0.898 26 Q HN 0.649 nan 8.270 nan 0.000 0.426 27 A N 1.335 124.154 122.820 -0.002 0.000 1.902 27 A HA -0.222 4.098 4.320 0.000 0.000 0.217 27 A C 2.140 179.722 177.584 -0.003 0.000 1.181 27 A CA 1.536 53.574 52.037 0.002 0.000 0.623 27 A CB -0.701 18.300 19.000 0.003 0.000 0.818 27 A HN 0.437 nan 8.150 nan 0.000 0.443 28 R N -0.319 120.175 120.500 -0.009 0.000 2.073 28 R HA -0.197 4.143 4.340 0.000 0.000 0.234 28 R C 2.346 178.640 176.300 -0.009 0.000 1.134 28 R CA 1.950 58.043 56.100 -0.012 0.000 0.952 28 R CB -0.390 29.900 30.300 -0.017 0.000 0.850 28 R HN 0.709 nan 8.270 nan 0.000 0.433 29 Q N 0.080 119.876 119.800 -0.008 0.000 2.096 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 29 Q C 2.232 178.231 176.000 -0.003 0.000 0.982 29 Q CA 1.791 57.590 55.803 -0.006 0.000 0.850 29 Q CB -0.127 28.609 28.738 -0.005 0.000 0.901 29 Q HN 0.455 nan 8.270 nan 0.000 0.422 30 I N -0.186 120.385 120.570 0.001 0.000 2.252 30 I HA -0.234 3.936 4.170 0.000 0.000 0.245 30 I C 2.209 178.329 176.117 0.005 0.000 1.102 30 I CA 0.684 61.988 61.300 0.006 0.000 1.385 30 I CB -0.175 37.832 38.000 0.012 0.000 1.064 30 I HN 0.040 nan 8.210 nan 0.000 0.414 31 V N 1.191 121.105 119.914 -0.001 0.000 2.287 31 V HA -0.287 3.833 4.120 0.000 0.000 0.248 31 V C 2.392 178.479 176.094 -0.011 0.000 1.053 31 V CA 1.792 64.088 62.300 -0.008 0.000 1.027 31 V CB -0.435 31.379 31.823 -0.015 0.000 0.646 31 V HN 0.361 nan 8.190 nan 0.000 0.447 32 L N -0.586 120.629 121.223 -0.014 0.000 2.083 32 L HA -0.231 4.109 4.340 0.000 0.000 0.209 32 L C 2.661 179.521 176.870 -0.017 0.000 1.083 32 L CA 1.646 56.472 54.840 -0.024 0.000 0.752 32 L CB -0.578 41.465 42.059 -0.026 0.000 0.899 32 L HN 0.414 nan 8.230 nan 0.000 0.433 33 Q N -0.931 118.866 119.800 -0.004 0.000 2.187 33 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 33 Q C 2.188 178.202 176.000 0.023 0.000 0.957 33 Q CA 0.806 56.614 55.803 0.007 0.000 0.857 33 Q CB 0.069 28.811 28.738 0.007 0.000 0.929 33 Q HN 0.516 nan 8.270 nan 0.000 0.453 34 Q N 0.555 120.369 119.800 0.023 0.000 2.134 34 Q HA 0.027 4.367 4.340 0.000 0.000 0.195 34 Q C 1.416 177.447 176.000 0.051 0.000 0.958 34 Q CA 0.674 56.499 55.803 0.036 0.000 0.840 34 Q CB -0.068 28.688 28.738 0.030 0.000 0.918 34 Q HN 0.268 nan 8.270 nan 0.000 0.467 35 S N -0.296 115.427 115.700 0.040 0.000 2.608 35 S HA 0.234 4.704 4.470 0.000 0.000 0.261 35 S C -0.536 174.126 174.600 0.104 0.000 1.314 35 S CA -0.576 57.657 58.200 0.055 0.000 0.992 35 S CB 0.623 63.831 63.200 0.013 0.000 0.935 35 S HN 0.221 nan 8.310 nan 0.000 0.564 36 Y N 1.839 122.121 120.300 -0.030 0.000 2.376 36 Y HA 0.515 5.065 4.550 0.000 0.000 0.340 36 Y C -2.531 173.319 175.900 -0.084 0.000 0.965 36 Y CA -2.303 55.769 58.100 -0.047 0.000 1.078 36 Y CB 1.930 40.368 38.460 -0.038 0.000 1.193 36 Y HN 0.566 nan 8.280 nan 0.000 0.452 37 P HA 0.197 nan 4.420 nan 0.000 0.271 37 P C -1.266 175.804 177.300 -0.382 0.000 1.216 37 P CA 0.128 62.977 63.100 -0.418 0.000 0.776 37 P CB 1.949 33.399 31.700 -0.417 0.000 0.881 38 V N 4.380 124.035 119.914 -0.432 0.000 2.841 38 V HA 0.477 4.597 4.120 0.000 0.000 0.310 38 V C -0.042 175.810 176.094 -0.403 0.000 1.090 38 V CA -0.739 61.303 62.300 -0.431 0.000 0.930 38 V CB 2.475 33.875 31.823 -0.704 0.000 1.014 38 V HN 0.534 nan 8.190 nan 0.000 0.425 39 I N 4.197 124.680 120.570 -0.145 0.000 2.478 39 I HA 0.638 4.808 4.170 0.000 0.000 0.287 39 I C -0.843 175.375 176.117 0.168 0.000 1.042 39 I CA -0.096 61.221 61.300 0.028 0.000 1.067 39 I CB 1.584 39.603 38.000 0.033 0.000 1.233 39 I HN 0.933 nan 8.210 nan 0.000 0.431 40 Q N 5.769 125.759 119.800 0.317 0.000 2.379 40 Q HA 0.386 4.726 4.340 0.000 0.000 0.278 40 Q C -1.370 174.855 176.000 0.375 0.000 1.068 40 Q CA -0.939 55.081 55.803 0.363 0.000 0.816 40 Q CB 1.933 30.853 28.738 0.304 0.000 1.387 40 Q HN 0.672 nan 8.270 nan 0.000 0.413 41 Q N 1.199 121.146 119.800 0.244 0.000 2.330 41 Q HA 0.105 4.445 4.340 0.000 0.000 0.279 41 Q C -0.559 175.444 176.000 0.005 0.000 1.024 41 Q CA 0.134 55.852 55.803 -0.141 0.000 0.900 41 Q CB 1.085 29.669 28.738 -0.256 0.000 1.221 41 Q HN 0.707 nan 8.270 nan 0.000 0.396 42 V N 2.960 122.872 119.914 -0.004 0.000 2.908 42 V HA 0.191 4.311 4.120 0.000 0.000 0.240 42 V C 0.182 176.294 176.094 0.031 0.000 1.117 42 V CA 0.958 63.296 62.300 0.064 0.000 1.133 42 V CB 0.428 32.329 31.823 0.129 0.000 0.857 42 V HN 0.926 nan 8.190 nan 0.000 0.478 43 E N -1.070 119.135 120.200 0.008 0.000 2.388 43 E HA 0.407 4.757 4.350 0.000 0.000 0.282 43 E C -1.653 174.924 176.600 -0.037 0.000 1.026 43 E CA -0.344 56.067 56.400 0.019 0.000 0.820 43 E CB 2.219 31.984 29.700 0.109 0.000 1.226 43 E HN 0.157 nan 8.360 nan 0.000 0.432 44 T N 2.562 117.025 114.554 -0.150 0.000 2.912 44 T HA 0.495 4.845 4.350 0.000 0.000 0.299 44 T C -1.296 173.123 174.700 -0.467 0.000 1.052 44 T CA -0.626 61.283 62.100 -0.319 0.000 0.996 44 T CB 1.748 70.492 68.868 -0.206 0.000 1.070 44 T HN 0.458 nan 8.240 nan 0.000 0.465 45 Q N 0.786 120.093 119.800 -0.822 0.000 2.353 45 Q HA 0.582 4.922 4.340 0.000 0.000 0.275 45 Q C -1.662 174.061 176.000 -0.463 0.000 1.029 45 Q CA -0.605 54.834 55.803 -0.607 0.000 0.848 45 Q CB 2.143 30.473 28.738 -0.680 0.000 1.390 45 Q HN 0.646 nan 8.270 nan 0.000 0.401 46 T N 3.604 118.038 114.554 -0.199 0.000 2.824 46 T HA 0.772 5.122 4.350 0.000 0.000 0.282 46 T C -1.222 173.477 174.700 -0.002 0.000 0.993 46 T CA -0.371 61.623 62.100 -0.176 0.000 0.967 46 T CB 0.359 69.132 68.868 -0.158 0.000 0.960 46 T HN 0.458 nan 8.240 nan 0.000 0.441 47 F N -0.205 119.636 119.950 -0.182 0.000 2.779 47 F HA 0.733 5.260 4.527 0.000 0.000 0.316 47 F C -1.594 174.171 175.800 -0.057 0.000 1.164 47 F CA -1.319 56.640 58.000 -0.068 0.000 0.924 47 F CB 1.145 40.168 39.000 0.038 0.000 1.348 47 F HN 0.301 nan 8.300 nan 0.000 0.467 48 D N 2.279 122.759 120.400 0.133 0.000 2.349 48 D HA 0.367 5.007 4.640 0.000 0.000 0.232 48 D C -1.894 174.558 176.300 0.255 0.000 1.071 48 D CA -2.617 51.418 54.000 0.058 0.000 0.832 48 D CB 2.248 43.102 40.800 0.089 0.000 1.086 48 D HN 0.324 nan 8.370 nan 0.000 0.504 49 P HA -0.076 nan 4.420 nan 0.000 0.228 49 P C 0.880 178.302 177.300 0.202 0.000 1.151 49 P CA 0.411 63.675 63.100 0.274 0.000 0.770 49 P CB 0.264 31.981 31.700 0.029 0.000 0.786 50 A N -0.077 122.850 122.820 0.178 0.000 2.066 50 A HA -0.111 4.209 4.320 0.000 0.000 0.218 50 A C 2.068 179.725 177.584 0.121 0.000 1.157 50 A CA 1.145 53.272 52.037 0.150 0.000 0.670 50 A CB -0.740 18.345 19.000 0.141 0.000 0.804 50 A HN 0.144 nan 8.150 nan 0.000 0.453 51 N N -1.022 117.760 118.700 0.137 0.000 2.349 51 N HA 0.081 4.821 4.740 0.000 0.000 0.180 51 N C 0.753 176.302 175.510 0.066 0.000 1.024 51 N CA 0.657 53.768 53.050 0.102 0.000 0.869 51 N CB 0.113 38.672 38.487 0.119 0.000 1.022 51 N HN 0.518 nan 8.380 nan 0.000 0.433 52 R N -0.176 120.384 120.500 0.100 0.000 2.561 52 R HA 0.229 4.569 4.340 0.000 0.000 0.266 52 R C -0.688 175.611 176.300 -0.002 0.000 1.091 52 R CA -0.044 56.022 56.100 -0.058 0.000 0.927 52 R CB 0.881 31.040 30.300 -0.236 0.000 1.240 52 R HN 0.098 nan 8.270 nan 0.000 0.449 53 S N 1.080 116.751 115.700 -0.048 0.000 2.733 53 S HA 0.209 4.679 4.470 0.000 0.000 0.247 53 S C -0.231 174.456 174.600 0.146 0.000 1.043 53 S CA -0.234 58.066 58.200 0.168 0.000 1.066 53 S CB 0.827 64.151 63.200 0.206 0.000 1.045 53 S HN 0.164 nan 8.310 nan 0.000 0.586 54 V N 2.704 122.490 119.914 -0.213 0.000 2.417 54 V HA 0.644 4.764 4.120 0.000 0.000 0.291 54 V C -1.341 174.447 176.094 -0.510 0.000 1.024 54 V CA -0.554 61.634 62.300 -0.187 0.000 0.861 54 V CB 0.967 32.689 31.823 -0.168 0.000 0.985 54 V HN 0.405 nan 8.190 nan 0.000 0.436 55 F N 2.082 121.970 119.950 -0.104 0.000 2.556 55 F HA 0.473 5.000 4.527 0.000 0.000 0.314 55 F C -0.071 175.649 175.800 -0.133 0.000 1.106 55 F CA -0.836 57.101 58.000 -0.104 0.000 0.911 55 F CB 1.919 40.883 39.000 -0.060 0.000 1.190 55 F HN 0.386 nan 8.300 nan 0.000 0.448 56 D N 3.171 123.591 120.400 0.033 0.000 2.427 56 D HA 0.360 5.000 4.640 0.000 0.000 0.226 56 D C -0.963 175.337 176.300 0.001 0.000 1.076 56 D CA -0.068 53.915 54.000 -0.028 0.000 0.849 56 D CB 1.427 42.187 40.800 -0.066 0.000 1.052 56 D HN 0.198 nan 8.370 nan 0.000 0.515 57 V N 3.309 123.197 119.914 -0.043 0.000 2.546 57 V HA 0.293 4.413 4.120 0.000 0.000 0.284 57 V C 0.795 176.849 176.094 -0.068 0.000 1.050 57 V CA -0.331 61.949 62.300 -0.033 0.000 0.981 57 V CB 1.666 33.432 31.823 -0.095 0.000 0.990 57 V HN 0.503 nan 8.190 nan 0.000 0.474 58 T N 6.741 121.280 114.554 -0.026 0.000 2.929 58 T HA 0.359 4.709 4.350 0.000 0.000 0.331 58 T C -2.368 172.335 174.700 0.005 0.000 1.120 58 T CA -0.903 61.181 62.100 -0.027 0.000 0.973 58 T CB 0.987 69.847 68.868 -0.013 0.000 1.036 58 T HN 0.481 nan 8.240 nan 0.000 0.502 59 P HA 0.309 nan 4.420 nan 0.000 0.269 59 P C -0.534 176.822 177.300 0.094 0.000 1.215 59 P CA -0.434 62.744 63.100 0.129 0.000 0.780 59 P CB 0.459 32.329 31.700 0.285 0.000 0.898 60 A N 2.289 125.160 122.820 0.084 0.000 2.388 60 A HA 0.223 4.543 4.320 0.000 0.000 0.257 60 A C 0.142 177.706 177.584 -0.033 0.000 1.095 60 A CA -0.279 51.763 52.037 0.008 0.000 0.791 60 A CB -0.285 18.699 19.000 -0.026 0.000 1.029 60 A HN 0.464 nan 8.150 nan 0.000 0.489 61 N N 1.205 119.882 118.700 -0.037 0.000 2.602 61 N HA 0.428 5.168 4.740 0.000 0.000 0.238 61 N C -1.246 174.205 175.510 -0.098 0.000 1.084 61 N CA 0.173 53.197 53.050 -0.042 0.000 0.952 61 N CB 0.900 39.382 38.487 -0.007 0.000 1.244 61 N HN 0.307 nan 8.380 nan 0.000 0.512 62 V N 0.318 120.112 119.914 -0.200 0.000 2.711 62 V HA 0.623 4.743 4.120 0.000 0.000 0.304 62 V C 0.829 176.782 176.094 -0.234 0.000 1.097 62 V CA -0.657 61.486 62.300 -0.261 0.000 0.906 62 V CB 1.331 32.865 31.823 -0.480 0.000 1.015 62 V HN 0.783 nan 8.190 nan 0.000 0.427 63 G N 4.903 113.653 108.800 -0.083 0.000 2.582 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.300 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.300 63 G C -0.121 174.770 174.900 -0.016 0.000 1.300 63 G CA 0.485 45.566 45.100 -0.031 0.000 0.959 63 G HN 0.843 nan 8.290 nan 0.000 0.548 64 I N 0.657 121.241 120.570 0.023 0.000 2.325 64 I HA 0.353 4.523 4.170 0.000 0.000 0.291 64 I C 0.456 176.608 176.117 0.058 0.000 1.019 64 I CA -0.638 60.676 61.300 0.023 0.000 1.302 64 I CB 1.461 39.465 38.000 0.006 0.000 1.401 64 I HN 0.302 nan 8.210 nan 0.000 0.485 65 V N 7.601 127.522 119.914 0.012 0.000 2.432 65 V HA 0.170 4.290 4.120 0.000 0.000 0.275 65 V C 0.811 176.842 176.094 -0.106 0.000 1.043 65 V CA -0.302 61.969 62.300 -0.048 0.000 0.925 65 V CB 1.224 32.980 31.823 -0.111 0.000 0.985 65 V HN 0.743 nan 8.190 nan 0.000 0.466 66 K N 2.796 123.133 120.400 -0.105 0.000 2.308 66 K HA 0.483 4.803 4.320 0.000 0.000 0.197 66 K C 0.803 177.301 176.600 -0.170 0.000 1.049 66 K CA 0.709 56.973 56.287 -0.038 0.000 0.991 66 K CB 0.660 33.225 32.500 0.108 0.000 0.836 66 K HN 0.934 nan 8.250 nan 0.000 0.500 67 G N -0.175 108.295 108.800 -0.550 0.000 2.315 67 G HA2 0.345 4.305 3.960 0.000 0.000 0.294 67 G HA3 0.345 4.305 3.960 0.000 0.000 0.294 67 G C -1.951 172.069 174.900 -1.466 0.000 1.300 67 G CA -1.061 43.358 45.100 -1.136 0.000 0.843 67 G HN -0.012 nan 8.290 nan 0.000 0.527 68 F N -0.518 118.844 119.950 -0.980 0.000 2.547 68 F HA 0.672 5.199 4.527 0.000 0.000 0.316 68 F C -0.224 175.465 175.800 -0.185 0.000 1.121 68 F CA -0.847 56.923 58.000 -0.383 0.000 0.911 68 F CB 2.356 41.229 39.000 -0.211 0.000 1.179 68 F HN 0.423 nan 8.300 nan 0.000 0.443 69 L N 4.367 125.861 121.223 0.451 0.000 2.272 69 L HA 0.719 5.059 4.340 0.000 0.000 0.289 69 L C -1.049 176.158 176.870 0.562 0.000 1.032 69 L CA -0.518 54.714 54.840 0.652 0.000 0.810 69 L CB 1.150 43.628 42.059 0.699 0.000 1.205 69 L HN 0.408 nan 8.230 nan 0.000 0.422 70 V N 5.638 125.843 119.914 0.486 0.000 2.357 70 V HA 0.392 4.512 4.120 0.000 0.000 0.284 70 V C 0.057 176.313 176.094 0.270 0.000 1.018 70 V CA -0.821 61.699 62.300 0.365 0.000 0.841 70 V CB 1.167 33.141 31.823 0.251 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.286 124.756 120.400 0.118 0.000 2.201 71 K HA 0.677 4.997 4.320 0.000 0.000 0.278 71 K C -1.328 175.239 176.600 -0.055 0.000 1.027 71 K CA -0.345 55.724 56.287 -0.363 0.000 0.909 71 K CB 1.488 33.842 32.500 -0.243 0.000 1.062 71 K HN 0.498 nan 8.250 nan 0.000 0.465 72 V N 3.670 123.536 119.914 -0.080 0.000 2.577 72 V HA 0.334 4.454 4.120 0.000 0.000 0.303 72 V C -0.285 175.825 176.094 0.027 0.000 1.042 72 V CA -0.827 61.537 62.300 0.107 0.000 0.872 72 V CB 1.639 33.655 31.823 0.323 0.000 0.998 72 V HN 1.022 nan 8.190 nan 0.000 0.423 73 T N 1.381 115.937 114.554 0.003 0.000 2.924 73 T HA 0.977 5.327 4.350 0.000 0.000 0.291 73 T C -0.463 174.235 174.700 -0.003 0.000 1.045 73 T CA -0.446 61.658 62.100 0.007 0.000 1.015 73 T CB 2.365 71.227 68.868 -0.010 0.000 1.103 73 T HN 1.447 nan 8.240 nan 0.000 0.496 74 A N 0.364 123.219 122.820 0.057 0.000 2.612 74 A HA 0.898 5.218 4.320 0.000 0.000 0.293 74 A C -1.111 176.551 177.584 0.130 0.000 1.075 74 A CA -0.733 51.366 52.037 0.103 0.000 0.680 74 A CB 1.097 20.263 19.000 0.277 0.000 1.279 74 A HN 1.732 nan 8.150 nan 0.000 0.411 75 A N 0.990 123.896 122.820 0.142 0.000 2.330 75 A HA 0.797 5.117 4.320 0.000 0.000 0.313 75 A C -0.907 176.751 177.584 0.123 0.000 1.124 75 A CA -0.292 51.803 52.037 0.097 0.000 0.774 75 A CB 0.513 19.540 19.000 0.045 0.000 1.198 75 A HN 0.795 nan 8.150 nan 0.000 0.465 76 I N 1.593 122.185 120.570 0.037 0.000 2.509 76 I HA 0.429 4.599 4.170 0.000 0.000 0.293 76 I C -0.324 175.714 176.117 -0.131 0.000 1.020 76 I CA -0.292 60.973 61.300 -0.059 0.000 1.088 76 I CB 2.730 40.667 38.000 -0.104 0.000 1.267 76 I HN 0.578 nan 8.210 nan 0.000 0.430 77 T N 4.002 118.458 114.554 -0.164 0.000 2.807 77 T HA 0.274 4.624 4.350 0.000 0.000 0.279 77 T C -0.397 174.148 174.700 -0.257 0.000 0.993 77 T CA -0.602 61.395 62.100 -0.171 0.000 0.970 77 T CB 1.151 69.958 68.868 -0.101 0.000 0.950 77 T HN 0.416 nan 8.240 nan 0.000 0.441 78 N N 2.760 121.320 118.700 -0.234 0.000 2.485 78 N HA 0.189 4.929 4.740 0.000 0.000 0.243 78 N C -0.021 175.408 175.510 -0.135 0.000 0.987 78 N CA -0.517 52.391 53.050 -0.237 0.000 0.940 78 N CB 0.406 38.759 38.487 -0.224 0.000 1.122 78 N HN 0.368 nan 8.380 nan 0.000 0.509 79 N N 1.508 120.136 118.700 -0.119 0.000 2.276 79 N HA -0.038 4.702 4.740 0.000 0.000 0.212 79 N C -0.323 175.157 175.510 -0.049 0.000 1.127 79 N CA -0.114 52.890 53.050 -0.076 0.000 0.834 79 N CB -0.190 38.250 38.487 -0.079 0.000 1.014 79 N HN 0.654 nan 8.380 nan 0.000 0.491 80 H N 0.320 119.324 119.070 -0.109 0.000 2.871 80 H HA 0.194 4.750 4.556 0.000 0.000 0.355 80 H C 1.326 176.616 175.328 -0.063 0.000 1.092 80 H CA 0.391 56.390 56.048 -0.082 0.000 1.420 80 H CB 1.094 30.805 29.762 -0.084 0.000 1.400 80 H HN 0.133 nan 8.280 nan 0.000 0.604 81 A N 2.580 125.194 122.820 -0.344 0.000 1.969 81 A HA -0.125 4.195 4.320 0.000 0.000 0.218 81 A C 1.867 179.465 177.584 0.024 0.000 1.169 81 A CA 2.167 54.117 52.037 -0.145 0.000 0.635 81 A CB -0.452 18.426 19.000 -0.203 0.000 0.810 81 A HN 0.889 nan 8.150 nan 0.000 0.445 82 T N -5.194 109.503 114.554 0.238 0.000 3.074 82 T HA 0.178 4.528 4.350 0.000 0.000 0.258 82 T C 0.156 174.936 174.700 0.133 0.000 0.891 82 T CA -0.261 61.940 62.100 0.169 0.000 0.867 82 T CB 0.117 69.055 68.868 0.116 0.000 1.261 82 T HN 0.200 nan 8.240 nan 0.000 0.537 83 E N 1.745 122.031 120.200 0.143 0.000 2.242 83 E HA 0.744 5.094 4.350 0.000 0.000 0.275 83 E C -0.185 176.328 176.600 -0.146 0.000 1.002 83 E CA -0.420 55.890 56.400 -0.150 0.000 0.841 83 E CB 1.936 31.365 29.700 -0.453 0.000 1.109 83 E HN 0.538 nan 8.360 nan 0.000 0.394 84 A N 1.697 124.452 122.820 -0.107 0.000 2.239 84 A HA 0.684 5.004 4.320 0.000 0.000 0.303 84 A C -0.110 177.421 177.584 -0.089 0.000 1.114 84 A CA -0.545 51.440 52.037 -0.087 0.000 0.871 84 A CB 0.741 19.713 19.000 -0.047 0.000 1.201 84 A HN 0.401 nan 8.150 nan 0.000 0.506 85 V N -4.025 115.854 119.914 -0.059 0.000 3.007 85 V HA 0.936 5.056 4.120 0.000 0.000 0.311 85 V C -0.225 175.954 176.094 0.141 0.000 1.120 85 V CA -0.332 61.982 62.300 0.024 0.000 0.980 85 V CB 1.098 32.932 31.823 0.019 0.000 1.033 85 V HN 1.856 nan 8.190 nan 0.000 0.429 86 A N 2.760 125.717 122.820 0.228 0.000 2.413 86 A HA 0.856 5.176 4.320 0.000 0.000 0.307 86 A C -0.551 177.157 177.584 0.206 0.000 1.087 86 A CA -0.978 51.203 52.037 0.240 0.000 0.750 86 A CB 1.458 20.518 19.000 0.099 0.000 1.296 86 A HN 1.082 nan 8.150 nan 0.000 0.423 87 L N 1.831 123.072 121.223 0.031 0.000 2.514 87 L HA 0.152 4.492 4.340 0.000 0.000 0.280 87 L C 1.488 178.262 176.870 -0.160 0.000 1.223 87 L CA 0.102 54.762 54.840 -0.300 0.000 0.864 87 L CB 0.514 42.427 42.059 -0.243 0.000 1.118 87 L HN 0.998 nan 8.230 nan 0.000 0.494 88 T N -2.003 112.428 114.554 -0.206 0.000 2.770 88 T HA 0.090 4.440 4.350 0.000 0.000 0.281 88 T C 0.740 175.358 174.700 -0.137 0.000 0.981 88 T CA -0.792 61.204 62.100 -0.175 0.000 0.955 88 T CB 0.791 69.520 68.868 -0.231 0.000 1.060 88 T HN 0.503 nan 8.240 nan 0.000 0.531 89 D N -0.243 120.050 120.400 -0.180 0.000 2.178 89 D HA -0.011 4.629 4.640 0.000 0.000 0.201 89 D C 1.522 177.978 176.300 0.260 0.000 0.980 89 D CA 1.038 55.028 54.000 -0.017 0.000 0.842 89 D CB -0.221 40.524 40.800 -0.092 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 F N 0.205 120.092 119.950 -0.104 0.000 2.473 90 F HA 0.241 4.768 4.527 0.000 0.000 0.294 90 F C 2.201 177.954 175.800 -0.079 0.000 1.103 90 F CA 0.429 58.404 58.000 -0.041 0.000 1.442 90 F CB -0.948 38.004 39.000 -0.080 0.000 1.097 90 F HN -0.020 nan 8.300 nan 0.000 0.547 91 G N 2.644 111.470 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.108 173.765 174.900 -0.045 0.000 1.271 91 G CA 0.580 45.621 45.100 -0.098 0.000 1.003 91 G HN 0.211 nan 8.290 nan 0.000 0.549 92 P HA 0.044 nan 4.420 nan 0.000 0.225 92 P C 1.664 178.974 177.300 0.017 0.000 1.148 92 P CA 2.317 65.422 63.100 0.010 0.000 0.779 92 P CB -0.379 31.320 31.700 -0.003 0.000 0.780 93 A N 0.192 122.980 122.820 -0.053 0.000 2.121 93 A HA -0.116 4.204 4.320 0.000 0.000 0.218 93 A C 1.878 179.594 177.584 0.220 0.000 1.154 93 A CA 1.114 53.117 52.037 -0.056 0.000 0.679 93 A CB -1.036 17.826 19.000 -0.230 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.358 118.470 118.700 0.213 0.000 2.314 94 N HA 0.174 4.914 4.740 0.000 0.000 0.200 94 N C 1.102 176.753 175.510 0.235 0.000 1.135 94 N CA 0.100 53.297 53.050 0.246 0.000 0.835 94 N CB 0.028 38.644 38.487 0.214 0.000 0.989 94 N HN 0.482 nan 8.380 nan 0.000 0.478 95 L N -0.302 121.092 121.223 0.285 0.000 2.141 95 L HA -0.012 4.328 4.340 0.000 0.000 0.209 95 L C 0.328 177.375 176.870 0.295 0.000 1.094 95 L CA 0.805 55.843 54.840 0.332 0.000 0.763 95 L CB 0.194 42.470 42.059 0.362 0.000 0.908 95 L HN -0.116 nan 8.230 nan 0.000 0.437 96 V N -0.001 120.009 119.914 0.161 0.000 2.370 96 V HA 0.121 4.241 4.120 0.000 0.000 0.283 96 V C 0.556 176.556 176.094 -0.157 0.000 1.023 96 V CA -0.526 61.645 62.300 -0.216 0.000 0.857 96 V CB 1.679 33.068 31.823 -0.722 0.000 0.985 96 V HN 0.184 nan 8.190 nan 0.000 0.443 97 Q N 3.568 123.287 119.800 -0.134 0.000 2.123 97 Q HA 0.200 4.540 4.340 0.000 0.000 0.196 97 Q C 0.452 176.359 176.000 -0.153 0.000 0.958 97 Q CA 1.017 56.784 55.803 -0.061 0.000 0.841 97 Q CB 0.441 29.179 28.738 -0.000 0.000 0.915 97 Q HN 0.613 nan 8.270 nan 0.000 0.455 98 R N -0.758 119.601 120.500 -0.236 0.000 2.707 98 R HA 0.616 4.956 4.340 0.000 0.000 0.272 98 R C -1.401 174.707 176.300 -0.321 0.000 1.011 98 R CA -0.483 55.468 56.100 -0.249 0.000 0.893 98 R CB 2.376 32.580 30.300 -0.161 0.000 1.233 98 R HN -0.181 nan 8.270 nan 0.000 0.464 99 V N 3.228 122.960 119.914 -0.302 0.000 2.686 99 V HA 0.576 4.696 4.120 0.000 0.000 0.306 99 V C -1.030 174.930 176.094 -0.222 0.000 1.065 99 V CA -0.740 61.377 62.300 -0.304 0.000 0.894 99 V CB 2.082 33.692 31.823 -0.355 0.000 1.004 99 V HN 0.533 nan 8.190 nan 0.000 0.424 100 I N 4.701 125.160 120.570 -0.185 0.000 2.569 100 I HA 0.493 4.663 4.170 0.000 0.000 0.290 100 I C -1.159 174.874 176.117 -0.140 0.000 1.088 100 I CA -0.527 60.668 61.300 -0.176 0.000 1.047 100 I CB 1.972 39.883 38.000 -0.149 0.000 1.237 100 I HN 0.638 nan 8.210 nan 0.000 0.421 101 Y N 6.094 126.209 120.300 -0.308 0.000 2.393 101 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 101 Y C -1.735 173.993 175.900 -0.287 0.000 0.988 101 Y CA -0.855 57.102 58.100 -0.238 0.000 1.078 101 Y CB 1.354 39.683 38.460 -0.217 0.000 1.203 101 Y HN 0.464 nan 8.280 nan 0.000 0.453 102 Y N 4.127 123.868 120.300 -0.931 0.000 2.425 102 Y HA 0.305 4.855 4.550 0.000 0.000 0.344 102 Y C -0.251 175.083 175.900 -0.945 0.000 0.969 102 Y CA -1.183 56.555 58.100 -0.604 0.000 1.052 102 Y CB 1.310 39.577 38.460 -0.322 0.000 1.215 102 Y HN 0.716 nan 8.280 nan 0.000 0.451 103 D N 2.292 122.542 120.400 -0.250 0.000 2.478 103 D HA 0.251 4.891 4.640 0.000 0.000 0.269 103 D C -2.197 174.095 176.300 -0.014 0.000 1.232 103 D CA -2.229 51.721 54.000 -0.082 0.000 1.059 103 D CB 0.249 41.185 40.800 0.227 0.000 1.104 103 D HN 0.164 nan 8.370 nan 0.000 0.566 104 P HA -0.069 nan 4.420 nan 0.000 0.221 104 P C 0.075 177.392 177.300 0.028 0.000 1.145 104 P CA 1.061 64.176 63.100 0.026 0.000 0.795 104 P CB 0.098 31.825 31.700 0.046 0.000 0.775 105 D N -1.983 118.452 120.400 0.058 0.000 2.328 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 0.385 176.717 176.300 0.054 0.000 1.072 105 D CA 0.101 54.132 54.000 0.053 0.000 0.850 105 D CB -0.665 40.176 40.800 0.069 0.000 0.922 105 D HN 0.005 nan 8.370 nan 0.000 0.516 106 N N 1.102 119.834 118.700 0.053 0.000 2.741 106 N HA -0.229 4.511 4.740 0.000 0.000 0.250 106 N C -0.323 175.302 175.510 0.193 0.000 1.115 106 N CA 0.453 53.549 53.050 0.076 0.000 0.724 106 N CB -0.910 37.570 38.487 -0.012 0.000 1.090 106 N HN 0.166 nan 8.380 nan 0.000 0.558 107 Q N 1.042 120.951 119.800 0.182 0.000 2.279 107 Q HA 0.300 4.640 4.340 0.000 0.000 0.256 107 Q C -0.124 176.004 176.000 0.213 0.000 0.937 107 Q CA -0.288 55.618 55.803 0.171 0.000 0.933 107 Q CB 0.751 29.565 28.738 0.126 0.000 1.189 107 Q HN 0.300 nan 8.270 nan 0.000 0.417 108 R N 3.958 124.507 120.500 0.082 0.000 2.438 108 R HA 0.191 4.530 4.340 0.000 0.000 0.287 108 R C -0.089 176.214 176.300 0.005 0.000 1.077 108 R CA 0.067 56.074 56.100 -0.156 0.000 1.034 108 R CB 0.422 30.535 30.300 -0.310 0.000 0.993 108 R HN 0.885 nan 8.270 nan 0.000 0.459 109 H N 0.913 119.922 119.070 -0.102 0.000 4.661 109 H HA 0.147 4.703 4.556 0.000 0.000 0.141 109 H C 0.060 175.293 175.328 -0.158 0.000 1.436 109 H CA -0.456 55.560 56.048 -0.054 0.000 1.052 109 H CB 0.141 29.948 29.762 0.074 0.000 1.383 109 H HN 0.434 nan 8.280 nan 0.000 0.422 110 T N 1.382 115.927 114.554 -0.016 0.000 2.940 110 T HA 0.087 4.437 4.350 0.000 0.000 0.309 110 T C 0.087 174.700 174.700 -0.145 0.000 1.056 110 T CA 0.524 62.532 62.100 -0.154 0.000 1.137 110 T CB 0.312 69.049 68.868 -0.218 0.000 0.976 110 T HN 0.419 nan 8.240 nan 0.000 0.547 111 E N 1.785 121.903 120.200 -0.137 0.000 2.542 111 E HA 0.439 4.789 4.350 0.000 0.000 0.298 111 E C -0.867 175.671 176.600 -0.102 0.000 0.980 111 E CA -0.493 55.828 56.400 -0.131 0.000 0.792 111 E CB 1.033 30.665 29.700 -0.112 0.000 1.463 111 E HN 0.584 nan 8.360 nan 0.000 0.389 112 T N 1.159 115.624 114.554 -0.149 0.000 2.665 112 T HA 0.469 4.819 4.350 0.000 0.000 0.303 112 T C -0.996 173.546 174.700 -0.263 0.000 1.334 112 T CA -0.159 61.846 62.100 -0.159 0.000 1.011 112 T CB 1.009 69.839 68.868 -0.064 0.000 1.573 112 T HN 0.457 nan 8.240 nan 0.000 0.492 113 S N 0.013 115.475 115.700 -0.397 0.000 2.617 113 S HA 0.487 4.957 4.470 0.000 0.000 0.269 113 S C 1.637 175.942 174.600 -0.493 0.000 1.292 113 S CA 0.044 57.936 58.200 -0.513 0.000 1.010 113 S CB 0.883 63.518 63.200 -0.941 0.000 0.944 113 S HN 1.079 nan 8.310 nan 0.000 0.536 114 G N 1.220 109.808 108.800 -0.354 0.000 2.440 114 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 114 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 114 G C 1.324 176.206 174.900 -0.031 0.000 1.154 114 G CA 0.807 45.766 45.100 -0.235 0.000 0.767 114 G HN 0.960 nan 8.290 nan 0.000 0.552 115 W N 0.198 121.455 121.300 -0.072 0.000 2.388 115 W HA -0.046 4.614 4.660 0.000 0.000 0.294 115 W C 1.801 178.014 176.519 -0.509 0.000 1.212 115 W CA 0.884 57.991 57.345 -0.396 0.000 1.271 115 W CB -1.086 28.102 29.460 -0.452 0.000 1.126 115 W HN 0.425 nan 8.180 nan 0.000 0.535 116 H N 1.168 119.807 119.070 -0.720 0.000 2.357 116 H HA -0.173 4.383 4.556 0.000 0.000 0.301 116 H C 2.359 177.557 175.328 -0.218 0.000 1.082 116 H CA 1.746 57.521 56.048 -0.455 0.000 1.342 116 H CB -0.072 29.222 29.762 -0.780 0.000 1.389 116 H HN 0.117 nan 8.280 nan 0.000 0.511 117 L N 0.967 121.954 121.223 -0.393 0.000 2.042 117 L HA -0.196 4.144 4.340 0.000 0.000 0.210 117 L C 2.555 179.322 176.870 -0.172 0.000 1.076 117 L CA 2.370 57.019 54.840 -0.320 0.000 0.749 117 L CB -1.069 40.868 42.059 -0.204 0.000 0.893 117 L HN 0.359 nan 8.230 nan 0.000 0.432 118 H N -1.008 117.975 119.070 -0.145 0.000 2.353 118 H HA -0.187 4.369 4.556 0.000 0.000 0.300 118 H C 1.916 177.216 175.328 -0.047 0.000 1.090 118 H CA 2.228 58.185 56.048 -0.153 0.000 1.327 118 H CB -0.564 29.080 29.762 -0.198 0.000 1.383 118 H HN 0.470 nan 8.280 nan 0.000 0.508 119 F N -0.760 119.070 119.950 -0.199 0.000 2.216 119 F HA -0.157 4.370 4.527 0.000 0.000 0.300 119 F C 2.524 178.251 175.800 -0.123 0.000 1.085 119 F CA 0.554 58.484 58.000 -0.117 0.000 1.326 119 F CB -0.036 38.938 39.000 -0.044 0.000 1.027 119 F HN 0.085 nan 8.300 nan 0.000 0.497 120 V N 0.260 120.163 119.914 -0.019 0.000 2.453 120 V HA -0.285 3.835 4.120 0.000 0.000 0.247 120 V C 1.643 177.676 176.094 -0.102 0.000 1.048 120 V CA 1.962 64.234 62.300 -0.046 0.000 1.049 120 V CB -0.782 30.953 31.823 -0.147 0.000 0.672 120 V HN 0.376 nan 8.190 nan 0.000 0.457 121 N N -0.263 118.285 118.700 -0.253 0.000 2.104 121 N HA -0.188 4.552 4.740 0.000 0.000 0.190 121 N C 1.834 177.201 175.510 -0.238 0.000 1.024 121 N CA 1.817 54.591 53.050 -0.461 0.000 0.853 121 N CB -0.214 37.567 38.487 -1.177 0.000 1.008 121 N HN 0.414 nan 8.380 nan 0.000 0.424 122 T N 0.568 115.019 114.554 -0.173 0.000 2.708 122 T HA -0.092 4.258 4.350 0.000 0.000 0.266 122 T C 2.062 176.733 174.700 -0.049 0.000 1.037 122 T CA 1.194 63.271 62.100 -0.038 0.000 1.146 122 T CB -0.328 68.498 68.868 -0.070 0.000 0.865 122 T HN 0.333 nan 8.240 nan 0.000 0.435 123 A N 1.911 124.709 122.820 -0.036 0.000 1.908 123 A HA -0.145 4.175 4.320 0.000 0.000 0.218 123 A C 2.265 179.841 177.584 -0.013 0.000 1.181 123 A CA 1.365 53.346 52.037 -0.094 0.000 0.627 123 A CB -0.323 18.563 19.000 -0.190 0.000 0.818 123 A HN 0.303 nan 8.150 nan 0.000 0.445 124 K N -0.584 119.812 120.400 -0.006 0.000 2.217 124 K HA -0.138 4.182 4.320 0.000 0.000 0.202 124 K C 2.121 178.704 176.600 -0.028 0.000 1.051 124 K CA 1.406 57.679 56.287 -0.024 0.000 0.952 124 K CB -0.201 32.257 32.500 -0.070 0.000 0.736 124 K HN 0.771 nan 8.250 nan 0.000 0.453 125 Q N -0.004 119.798 119.800 0.003 0.000 2.187 125 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 125 Q C 0.677 176.665 176.000 -0.019 0.000 0.957 125 Q CA 1.308 57.119 55.803 0.014 0.000 0.857 125 Q CB 0.267 29.066 28.738 0.102 0.000 0.929 125 Q HN 0.422 nan 8.270 nan 0.000 0.453 126 G N -0.570 108.213 108.800 -0.029 0.000 2.141 126 G HA2 -0.150 3.810 3.960 0.000 0.000 0.231 126 G HA3 -0.150 3.810 3.960 0.000 0.000 0.231 126 G C -0.058 174.801 174.900 -0.068 0.000 0.984 126 G CA 0.173 45.247 45.100 -0.044 0.000 0.660 126 G HN 0.840 nan 8.290 nan 0.000 0.525 127 A N -1.274 121.503 122.820 -0.072 0.000 2.586 127 A HA 0.790 5.110 4.320 0.000 0.000 0.291 127 A C -3.156 174.394 177.584 -0.057 0.000 1.062 127 A CA -0.746 51.240 52.037 -0.084 0.000 0.666 127 A CB 0.715 19.675 19.000 -0.066 0.000 1.281 127 A HN 0.156 nan 8.150 nan 0.000 0.421 128 P HA 0.130 nan 4.420 nan 0.000 0.258 128 P C -0.350 177.014 177.300 0.107 0.000 1.172 128 P CA 0.517 63.633 63.100 0.026 0.000 0.762 128 P CB -0.146 31.570 31.700 0.027 0.000 0.764 129 F N 5.762 125.718 119.950 0.010 0.000 2.580 129 F HA -0.069 4.458 4.527 0.000 0.000 0.398 129 F C 1.175 176.996 175.800 0.035 0.000 1.023 129 F CA 0.377 58.392 58.000 0.024 0.000 1.188 129 F CB -0.425 38.615 39.000 0.065 0.000 1.005 129 F HN 0.274 nan 8.300 nan 0.000 0.546 130 L N 3.562 124.428 121.223 -0.596 0.000 3.976 130 L HA -0.328 4.012 4.340 0.000 0.000 0.418 130 L C 0.657 177.376 176.870 -0.250 0.000 1.177 130 L CA 0.549 55.055 54.840 -0.557 0.000 0.968 130 L CB -2.383 39.194 42.059 -0.804 0.000 1.933 130 L HN 0.726 nan 8.230 nan 0.000 0.976 131 S N -1.838 113.780 115.700 -0.137 0.000 2.645 131 S HA 0.515 4.985 4.470 0.000 0.000 0.266 131 S C 0.324 174.876 174.600 -0.080 0.000 1.258 131 S CA -0.048 58.110 58.200 -0.070 0.000 0.990 131 S CB 2.184 65.369 63.200 -0.025 0.000 0.967 131 S HN 0.272 nan 8.310 nan 0.000 0.556 132 S N 1.439 117.108 115.700 -0.051 0.000 2.474 132 S HA 0.406 4.875 4.470 0.000 0.000 0.321 132 S C -0.357 174.222 174.600 -0.035 0.000 1.080 132 S CA -0.831 57.343 58.200 -0.045 0.000 1.106 132 S CB 0.002 63.188 63.200 -0.024 0.000 0.984 132 S HN 0.774 nan 8.310 nan 0.000 0.464 133 M N 5.883 125.455 119.600 -0.047 0.000 2.238 133 M HA 0.371 4.851 4.480 0.000 0.000 0.347 133 M C -1.064 175.216 176.300 -0.032 0.000 1.173 133 M CA -0.257 55.017 55.300 -0.044 0.000 1.147 133 M CB 0.642 33.206 32.600 -0.061 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.707 124.607 119.914 -0.023 0.000 2.465 134 V HA 0.470 4.590 4.120 0.000 0.000 0.279 134 V C 0.440 176.523 176.094 -0.017 0.000 1.045 134 V CA -0.220 62.073 62.300 -0.011 0.000 0.938 134 V CB 1.003 32.824 31.823 -0.004 0.000 0.986 134 V HN 1.023 nan 8.190 nan 0.000 0.467 135 T N -0.089 114.458 114.554 -0.011 0.000 2.838 135 T HA 0.353 4.703 4.350 0.000 0.000 0.292 135 T C 0.271 174.973 174.700 0.003 0.000 1.113 135 T CA -0.260 61.830 62.100 -0.016 0.000 1.008 135 T CB 1.908 70.752 68.868 -0.041 0.000 1.259 135 T HN 0.619 nan 8.240 nan 0.000 0.520 136 D N -0.133 120.268 120.400 0.002 0.000 2.328 136 D HA 0.083 4.723 4.640 0.000 0.000 0.226 136 D C 0.654 176.970 176.300 0.026 0.000 1.066 136 D CA -0.192 53.815 54.000 0.012 0.000 0.861 136 D CB -0.356 40.447 40.800 0.005 0.000 0.912 136 D HN 0.388 nan 8.370 nan 0.000 0.521 137 S N 1.825 117.550 115.700 0.041 0.000 2.525 137 S HA 0.091 4.561 4.470 0.000 0.000 0.285 137 S C -1.042 173.612 174.600 0.090 0.000 1.283 137 S CA -0.924 57.325 58.200 0.082 0.000 1.072 137 S CB 0.996 64.287 63.200 0.151 0.000 0.867 137 S HN 0.099 nan 8.310 nan 0.000 0.492 138 P HA 0.080 nan 4.420 nan 0.000 0.227 138 P C 0.124 177.442 177.300 0.030 0.000 1.161 138 P CA 0.273 63.397 63.100 0.040 0.000 0.788 138 P CB -0.017 31.698 31.700 0.025 0.000 0.822 139 I N 1.170 121.772 120.570 0.054 0.000 2.648 139 I HA -0.020 4.150 4.170 0.000 0.000 0.284 139 I C 1.332 177.395 176.117 -0.089 0.000 1.153 139 I CA 0.271 61.544 61.300 -0.045 0.000 1.426 139 I CB 0.237 38.207 38.000 -0.050 0.000 1.381 139 I HN -0.272 nan 8.210 nan 0.000 0.571 140 K N 6.668 126.961 120.400 -0.177 0.000 3.000 140 K HA 0.098 4.418 4.320 0.000 0.000 0.265 140 K C -0.733 175.774 176.600 -0.154 0.000 1.260 140 K CA -0.020 56.193 56.287 -0.124 0.000 1.209 140 K CB -0.523 31.923 32.500 -0.090 0.000 1.484 140 K HN 0.388 nan 8.250 nan 0.000 0.283 141 Y N 0.440 120.729 120.300 -0.019 0.000 2.281 141 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 141 Y C 1.546 177.432 175.900 -0.023 0.000 1.304 141 Y CA 0.587 58.672 58.100 -0.024 0.000 1.465 141 Y CB 0.930 39.374 38.460 -0.027 0.000 1.350 141 Y HN 0.471 nan 8.280 nan 0.000 0.575 142 G N 0.155 109.049 108.800 0.157 0.000 2.302 142 G HA2 -0.069 3.891 3.960 0.000 0.000 0.264 142 G HA3 -0.069 3.891 3.960 0.000 0.000 0.264 142 G C -1.768 173.155 174.900 0.039 0.000 1.335 142 G CA -0.866 44.278 45.100 0.074 0.000 0.982 142 G HN 0.540 nan 8.290 nan 0.000 0.473 143 D N 0.501 120.914 120.400 0.022 0.000 2.470 143 D HA 0.436 5.076 4.640 0.000 0.000 0.226 143 D C 1.354 177.661 176.300 0.011 0.000 1.196 143 D CA 0.195 54.202 54.000 0.012 0.000 0.979 143 D CB 0.739 41.546 40.800 0.012 0.000 1.059 143 D HN 0.268 nan 8.370 nan 0.000 0.515 144 V N 3.152 123.071 119.914 0.008 0.000 2.672 144 V HA -0.022 4.098 4.120 0.000 0.000 0.242 144 V C 1.874 177.970 176.094 0.003 0.000 1.059 144 V CA 0.716 63.017 62.300 0.002 0.000 1.081 144 V CB -0.092 31.728 31.823 -0.005 0.000 0.752 144 V HN 0.557 nan 8.190 nan 0.000 0.472 145 M N -0.425 119.176 119.600 0.001 0.000 2.371 145 M HA 0.287 4.767 4.480 0.000 0.000 0.246 145 M C 0.381 176.694 176.300 0.022 0.000 1.103 145 M CA 0.106 55.410 55.300 0.007 0.000 1.010 145 M CB -0.641 31.954 32.600 -0.007 0.000 1.457 145 M HN 0.379 nan 8.290 nan 0.000 0.486 146 N N 1.205 119.917 118.700 0.020 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.009 176.557 175.510 0.064 0.000 1.008 146 N CA 0.252 53.325 53.050 0.037 0.000 0.742 146 N CB -1.127 37.387 38.487 0.045 0.000 0.906 146 N HN 0.148 nan 8.380 nan 0.000 0.541 147 V N -0.223 119.712 119.914 0.035 0.000 2.255 147 V HA -0.107 4.013 4.120 0.000 0.000 0.247 147 V C 1.405 177.601 176.094 0.170 0.000 1.051 147 V CA 1.570 63.903 62.300 0.056 0.000 1.018 147 V CB 0.023 31.762 31.823 -0.141 0.000 0.641 147 V HN 0.404 nan 8.190 nan 0.000 0.445 148 I N 0.406 121.025 120.570 0.081 0.000 2.447 148 I HA 0.504 4.674 4.170 0.000 0.000 0.287 148 I C -1.139 175.011 176.117 0.056 0.000 1.023 148 I CA -0.318 61.039 61.300 0.094 0.000 1.083 148 I CB 1.796 39.831 38.000 0.059 0.000 1.245 148 I HN 0.258 nan 8.210 nan 0.000 0.434 149 D N 5.465 125.902 120.400 0.062 0.000 2.717 149 D HA 0.786 5.426 4.640 0.000 0.000 0.223 149 D C -1.670 174.671 176.300 0.068 0.000 1.240 149 D CA -0.310 53.724 54.000 0.056 0.000 0.801 149 D CB 2.255 43.090 40.800 0.059 0.000 1.556 149 D HN 0.697 nan 8.370 nan 0.000 0.462 150 A N 2.440 125.303 122.820 0.072 0.000 2.532 150 A HA 0.643 4.963 4.320 0.000 0.000 0.296 150 A C -2.818 174.842 177.584 0.128 0.000 1.058 150 A CA -1.154 50.950 52.037 0.112 0.000 0.729 150 A CB 1.415 20.465 19.000 0.083 0.000 1.285 150 A HN 0.438 nan 8.150 nan 0.000 0.396 151 P HA 0.277 nan 4.420 nan 0.000 0.268 151 P C 0.988 178.411 177.300 0.204 0.000 1.204 151 P CA 0.507 63.698 63.100 0.153 0.000 0.768 151 P CB 1.231 33.004 31.700 0.121 0.000 0.842 152 A N 3.486 126.385 122.820 0.131 0.000 1.978 152 A HA -0.031 4.289 4.320 0.000 0.000 0.220 152 A C 1.117 178.814 177.584 0.189 0.000 1.170 152 A CA 1.890 53.999 52.037 0.120 0.000 0.636 152 A CB -0.925 18.118 19.000 0.071 0.000 0.810 152 A HN 0.741 nan 8.150 nan 0.000 0.448 153 T N -3.746 110.912 114.554 0.174 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.866 173.855 174.700 0.036 0.000 1.158 153 T CA -0.625 61.562 62.100 0.145 0.000 1.007 153 T CB 1.504 70.412 68.868 0.066 0.000 1.186 153 T HN 0.174 nan 8.240 nan 0.000 0.499 154 I N 1.770 122.284 120.570 -0.093 0.000 2.439 154 I HA 0.567 4.737 4.170 0.000 0.000 0.283 154 I C 0.637 176.671 176.117 -0.138 0.000 1.023 154 I CA -1.125 60.062 61.300 -0.187 0.000 1.100 154 I CB 1.412 39.163 38.000 -0.415 0.000 1.238 154 I HN 1.025 nan 8.210 nan 0.000 0.445 155 A N 4.693 127.462 122.820 -0.085 0.000 2.346 155 A HA 0.698 5.018 4.320 0.000 0.000 0.252 155 A C 0.658 178.202 177.584 -0.067 0.000 1.089 155 A CA -0.245 51.755 52.037 -0.062 0.000 0.797 155 A CB 0.437 19.416 19.000 -0.037 0.000 1.047 155 A HN 0.838 nan 8.150 nan 0.000 0.494 156 A N -0.054 122.742 122.820 -0.040 0.000 2.567 156 A HA 0.456 4.776 4.320 0.000 0.000 0.240 156 A C 1.623 179.189 177.584 -0.030 0.000 1.053 156 A CA 0.928 52.955 52.037 -0.016 0.000 0.755 156 A CB -1.020 18.001 19.000 0.034 0.000 0.978 156 A HN 2.756 nan 8.150 nan 0.000 0.507 157 G N 0.707 109.481 108.800 -0.043 0.000 2.176 157 G HA2 0.148 4.108 3.960 0.000 0.000 0.253 157 G HA3 0.148 4.108 3.960 0.000 0.000 0.253 157 G C 0.521 175.389 174.900 -0.054 0.000 0.979 157 G CA 0.617 45.690 45.100 -0.046 0.000 0.641 157 G HN 2.197 nan 8.290 nan 0.000 0.530 158 A N -0.580 122.199 122.820 -0.069 0.000 2.281 158 A HA 0.881 5.201 4.320 0.000 0.000 0.329 158 A C 0.178 177.707 177.584 -0.092 0.000 1.122 158 A CA 0.539 52.535 52.037 -0.070 0.000 0.850 158 A CB 1.227 20.187 19.000 -0.066 0.000 1.207 158 A HN 0.702 nan 8.150 nan 0.000 0.495 159 T N 0.568 115.079 114.554 -0.072 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.157 174.824 174.700 -0.056 0.000 0.990 159 T CA 0.021 62.078 62.100 -0.071 0.000 0.960 159 T CB 1.538 70.380 68.868 -0.043 0.000 0.948 159 T HN 1.054 nan 8.240 nan 0.000 0.438 160 G N 1.856 110.616 108.800 -0.066 0.000 2.432 160 G HA2 0.661 4.621 3.960 0.000 0.000 0.331 160 G HA3 0.661 4.621 3.960 0.000 0.000 0.331 160 G C -0.975 173.941 174.900 0.027 0.000 1.170 160 G CA -0.607 44.480 45.100 -0.022 0.000 0.943 160 G HN 0.490 nan 8.290 nan 0.000 0.483 161 E N 0.667 120.898 120.200 0.052 0.000 2.183 161 E HA 0.488 4.838 4.350 0.000 0.000 0.271 161 E C -0.444 176.214 176.600 0.097 0.000 0.919 161 E CA -0.421 56.019 56.400 0.067 0.000 0.781 161 E CB 2.452 32.180 29.700 0.047 0.000 1.140 161 E HN 0.307 nan 8.360 nan 0.000 0.402 162 L N 0.865 122.156 121.223 0.113 0.000 2.354 162 L HA 0.654 4.994 4.340 0.000 0.000 0.264 162 L C -0.119 176.809 176.870 0.097 0.000 1.008 162 L CA -0.888 54.026 54.840 0.123 0.000 0.819 162 L CB 2.142 44.303 42.059 0.170 0.000 1.339 162 L HN 0.332 nan 8.230 nan 0.000 0.420 163 T N 2.151 116.757 114.554 0.087 0.000 2.916 163 T HA 0.703 5.053 4.350 0.000 0.000 0.298 163 T C -0.857 173.884 174.700 0.068 0.000 1.031 163 T CA -0.438 61.706 62.100 0.074 0.000 0.993 163 T CB 2.280 71.212 68.868 0.106 0.000 1.045 163 T HN 0.504 nan 8.240 nan 0.000 0.454 164 M N 2.934 122.544 119.600 0.015 0.000 2.484 164 M HA 0.671 5.151 4.480 0.000 0.000 0.289 164 M C -2.434 173.806 176.300 -0.099 0.000 1.206 164 M CA -0.709 54.576 55.300 -0.024 0.000 0.892 164 M CB 1.760 34.321 32.600 -0.065 0.000 1.712 164 M HN 0.631 nan 8.290 nan 0.000 0.462 165 Y N 2.579 122.838 120.300 -0.068 0.000 2.462 165 Y HA 0.705 5.255 4.550 0.000 0.000 0.346 165 Y C -1.565 174.370 175.900 0.058 0.000 0.976 165 Y CA -0.328 57.841 58.100 0.116 0.000 1.044 165 Y CB 2.091 40.673 38.460 0.204 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.421 122.005 120.300 0.472 0.000 2.477 166 Y HA 0.268 4.818 4.550 0.000 0.000 0.347 166 Y C -0.947 175.170 175.900 0.362 0.000 0.981 166 Y CA -1.521 56.760 58.100 0.301 0.000 1.033 166 Y CB 1.935 40.453 38.460 0.097 0.000 1.245 166 Y HN 0.646 nan 8.280 nan 0.000 0.455 167 W N 5.231 126.620 121.300 0.147 0.000 2.329 167 W HA 0.657 5.317 4.660 0.000 0.000 0.312 167 W C -1.856 174.686 176.519 0.039 0.000 1.054 167 W CA -1.016 56.404 57.345 0.125 0.000 1.245 167 W CB 1.406 30.897 29.460 0.052 0.000 1.255 167 W HN 0.306 nan 8.180 nan 0.000 0.436 168 V N 9.464 129.099 119.914 -0.465 0.000 2.334 168 V HA 0.184 4.304 4.120 0.000 0.000 0.267 168 V C -1.590 174.003 176.094 -0.835 0.000 1.040 168 V CA -1.553 60.472 62.300 -0.458 0.000 0.866 168 V CB 0.882 32.567 31.823 -0.230 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.046 177.217 177.300 -0.216 0.000 1.249 169 P CA -0.298 62.594 63.100 -0.347 0.000 0.806 169 P CB 2.506 34.326 31.700 0.200 0.000 0.984 170 L N 1.257 122.405 121.223 -0.125 0.000 2.675 170 L HA 0.327 4.667 4.340 0.000 0.000 0.178 170 L C 1.365 178.362 176.870 0.212 0.000 1.135 170 L CA 0.096 54.890 54.840 -0.077 0.000 0.855 170 L CB -0.785 41.103 42.059 -0.285 0.000 1.235 170 L HN 0.324 nan 8.230 nan 0.000 0.499 171 A N -0.920 121.997 122.820 0.162 0.000 2.407 171 A HA -0.006 4.314 4.320 0.000 0.000 0.248 171 A C 0.515 178.266 177.584 0.279 0.000 1.082 171 A CA 0.016 52.173 52.037 0.199 0.000 0.785 171 A CB -0.002 19.077 19.000 0.132 0.000 1.020 171 A HN 0.356 nan 8.150 nan 0.000 0.489 172 Y N 2.224 122.526 120.300 0.003 0.000 2.181 172 Y HA -0.012 4.538 4.550 0.000 0.000 0.288 172 Y C 1.267 177.136 175.900 -0.050 0.000 1.146 172 Y CA 1.726 59.665 58.100 -0.269 0.000 1.164 172 Y CB 0.009 38.328 38.460 -0.234 0.000 0.982 172 Y HN 0.884 nan 8.280 nan 0.000 0.515 173 S N -2.431 113.247 115.700 -0.037 0.000 2.757 173 S HA 0.263 4.733 4.470 0.000 0.000 0.285 173 S C 0.368 174.952 174.600 -0.027 0.000 1.196 173 S CA -0.624 57.509 58.200 -0.112 0.000 0.856 173 S CB 1.067 64.177 63.200 -0.150 0.000 1.212 173 S HN 0.078 nan 8.310 nan 0.000 0.516 174 E N 1.074 121.229 120.200 -0.076 0.000 2.204 174 E HA -0.019 4.331 4.350 0.000 0.000 0.194 174 E C 1.717 178.292 176.600 -0.042 0.000 0.989 174 E CA 1.907 58.264 56.400 -0.072 0.000 0.824 174 E CB -0.369 29.260 29.700 -0.119 0.000 0.756 174 E HN 0.848 nan 8.360 nan 0.000 0.477 175 T N -2.443 112.098 114.554 -0.021 0.000 2.971 175 T HA 0.051 4.401 4.350 0.000 0.000 0.252 175 T C 0.475 175.187 174.700 0.019 0.000 1.022 175 T CA -0.291 61.805 62.100 -0.006 0.000 0.980 175 T CB 0.423 69.287 68.868 -0.008 0.000 1.044 175 T HN -0.201 nan 8.240 nan 0.000 0.501 176 D N 1.226 121.660 120.400 0.056 0.000 2.441 176 D HA 0.307 4.947 4.640 0.000 0.000 0.231 176 D C 0.616 176.957 176.300 0.069 0.000 1.073 176 D CA -0.718 53.328 54.000 0.077 0.000 0.850 176 D CB 0.941 41.851 40.800 0.184 0.000 1.062 176 D HN 0.212 nan 8.370 nan 0.000 0.524 177 L N 2.594 123.829 121.223 0.020 0.000 2.645 177 L HA 0.083 4.423 4.340 0.000 0.000 0.235 177 L C 0.753 177.620 176.870 -0.005 0.000 1.150 177 L CA 0.169 55.020 54.840 0.018 0.000 0.911 177 L CB -0.378 41.683 42.059 0.003 0.000 1.077 177 L HN 0.261 nan 8.230 nan 0.000 0.438 178 T N 0.757 115.274 114.554 -0.062 0.000 2.871 178 T HA 0.250 4.600 4.350 0.000 0.000 0.296 178 T C 1.244 175.919 174.700 -0.043 0.000 0.998 178 T CA 1.006 62.988 62.100 -0.197 0.000 1.162 178 T CB 0.915 69.442 68.868 -0.568 0.000 0.947 178 T HN 0.623 nan 8.240 nan 0.000 0.536 179 G N 2.083 110.885 108.800 0.004 0.000 2.213 179 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 179 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 179 G C 0.372 175.378 174.900 0.175 0.000 0.991 179 G CA -0.043 45.163 45.100 0.176 0.000 0.629 179 G HN 1.148 nan 8.290 nan 0.000 0.517 180 A N -0.497 122.382 122.820 0.098 0.000 2.429 180 A HA 0.646 4.966 4.320 0.000 0.000 0.242 180 A C 0.407 178.035 177.584 0.072 0.000 1.088 180 A CA 0.813 52.885 52.037 0.058 0.000 0.784 180 A CB 0.832 19.853 19.000 0.035 0.000 1.038 180 A HN 1.214 nan 8.150 nan 0.000 0.501 181 V N 1.861 121.796 119.914 0.035 0.000 2.487 181 V HA 0.373 4.493 4.120 0.000 0.000 0.298 181 V C -0.226 175.901 176.094 0.055 0.000 1.028 181 V CA -0.511 61.832 62.300 0.071 0.000 0.860 181 V CB 1.253 33.120 31.823 0.074 0.000 0.991 181 V HN 0.850 nan 8.190 nan 0.000 0.427 182 L N 4.407 125.670 121.223 0.066 0.000 2.439 182 L HA 0.876 5.216 4.340 0.000 0.000 0.259 182 L C 0.284 177.189 176.870 0.058 0.000 1.129 182 L CA 0.091 54.961 54.840 0.050 0.000 0.803 182 L CB 1.522 43.616 42.059 0.058 0.000 1.161 182 L HN 0.768 nan 8.230 nan 0.000 0.462 183 A N 2.492 125.337 122.820 0.042 0.000 2.545 183 A HA 0.597 4.917 4.320 0.000 0.000 0.300 183 A C -0.808 176.822 177.584 0.077 0.000 1.252 183 A CA -0.366 51.702 52.037 0.052 0.000 0.753 183 A CB -0.169 18.849 19.000 0.029 0.000 1.144 183 A HN 0.798 nan 8.150 nan 0.000 0.457 184 N N 0.762 119.520 118.700 0.096 0.000 2.301 184 N HA 0.155 4.895 4.740 0.000 0.000 0.247 184 N C -1.100 174.460 175.510 0.084 0.000 1.347 184 N CA -0.151 52.977 53.050 0.129 0.000 0.844 184 N CB 0.369 38.980 38.487 0.207 0.000 1.332 184 N HN 0.120 nan 8.380 nan 0.000 0.494 185 V N 1.814 121.768 119.914 0.067 0.000 2.304 185 V HA 0.394 4.514 4.120 0.000 0.000 0.262 185 V C -1.968 174.150 176.094 0.039 0.000 1.061 185 V CA -1.384 60.948 62.300 0.052 0.000 0.872 185 V CB 0.656 32.511 31.823 0.054 0.000 1.077 185 V HN 0.052 nan 8.190 nan 0.000 0.480 186 P HA 0.133 nan 4.420 nan 0.000 0.258 186 P C 0.089 177.399 177.300 0.017 0.000 1.172 186 P CA 0.820 63.934 63.100 0.023 0.000 0.762 186 P CB 0.296 32.007 31.700 0.018 0.000 0.764 187 Q N -0.395 119.412 119.800 0.012 0.000 2.416 187 Q HA -0.055 4.285 4.340 0.000 0.000 0.285 187 Q C 0.372 176.373 176.000 0.000 0.000 0.823 187 Q CA -0.278 55.528 55.803 0.006 0.000 0.990 187 Q CB -1.295 27.448 28.738 0.008 0.000 1.860 187 Q HN 0.426 nan 8.270 nan 0.000 0.453 188 S N 0.918 116.615 115.700 -0.005 0.000 3.184 188 S HA 0.015 4.485 4.470 0.000 0.000 0.264 188 S C -0.186 174.407 174.600 -0.013 0.000 1.503 188 S CA 1.256 59.446 58.200 -0.018 0.000 1.116 188 S CB 0.088 63.270 63.200 -0.030 0.000 0.793 188 S HN 0.514 nan 8.310 nan 0.000 0.469 189 K N -0.595 119.790 120.400 -0.026 0.000 2.480 189 K HA 0.499 4.819 4.320 0.000 0.000 0.258 189 K C -1.095 175.477 176.600 -0.048 0.000 0.990 189 K CA -1.056 55.215 56.287 -0.025 0.000 0.857 189 K CB 1.248 33.728 32.500 -0.033 0.000 1.384 189 K HN 0.697 nan 8.250 nan 0.000 0.446 190 Q N 0.666 120.441 119.800 -0.042 0.000 2.185 190 Q HA 0.441 4.781 4.340 0.000 0.000 0.225 190 Q C -0.802 175.104 176.000 -0.155 0.000 0.983 190 Q CA -0.854 54.882 55.803 -0.111 0.000 0.950 190 Q CB 1.326 30.072 28.738 0.013 0.000 1.176 190 Q HN 0.391 nan 8.270 nan 0.000 0.510 191 R N 0.639 120.976 120.500 -0.270 0.000 2.533 191 R HA 0.418 4.758 4.340 0.000 0.000 0.288 191 R C -1.760 174.410 176.300 -0.216 0.000 1.039 191 R CA -0.731 55.253 56.100 -0.193 0.000 0.909 191 R CB 1.337 31.545 30.300 -0.155 0.000 1.195 191 R HN 0.350 nan 8.270 nan 0.000 0.438 192 L N 3.361 124.468 121.223 -0.193 0.000 2.324 192 L HA 0.410 4.750 4.340 0.000 0.000 0.274 192 L C -0.962 175.797 176.870 -0.185 0.000 1.012 192 L CA -0.283 54.427 54.840 -0.216 0.000 0.859 192 L CB 0.970 42.765 42.059 -0.439 0.000 1.224 192 L HN 0.419 nan 8.230 nan 0.000 0.429 193 K N 6.147 126.466 120.400 -0.134 0.000 2.227 193 K HA 0.552 4.872 4.320 0.000 0.000 0.280 193 K C -1.174 175.294 176.600 -0.219 0.000 1.041 193 K CA -0.402 55.806 56.287 -0.131 0.000 0.905 193 K CB 1.304 33.768 32.500 -0.060 0.000 1.068 193 K HN 0.546 nan 8.250 nan 0.000 0.470 194 L N 3.358 124.425 121.223 -0.259 0.000 2.325 194 L HA 0.324 4.664 4.340 0.000 0.000 0.281 194 L C -0.268 176.362 176.870 -0.400 0.000 1.004 194 L CA -0.552 54.008 54.840 -0.467 0.000 0.823 194 L CB 1.526 43.174 42.059 -0.685 0.000 1.236 194 L HN 0.527 nan 8.230 nan 0.000 0.415 195 E N 3.808 123.754 120.200 -0.424 0.000 2.114 195 E HA 0.392 4.742 4.350 0.000 0.000 0.266 195 E C -1.093 175.338 176.600 -0.282 0.000 0.896 195 E CA -0.453 55.812 56.400 -0.225 0.000 0.750 195 E CB 1.446 31.062 29.700 -0.141 0.000 1.121 195 E HN 0.261 nan 8.360 nan 0.000 0.413 196 F N 1.294 121.266 119.950 0.036 0.000 2.370 196 F HA 0.410 4.937 4.527 0.000 0.000 0.319 196 F C 1.102 176.926 175.800 0.040 0.000 1.129 196 F CA -0.738 57.299 58.000 0.061 0.000 1.109 196 F CB 0.679 39.795 39.000 0.192 0.000 1.262 196 F HN 0.400 nan 8.300 nan 0.000 0.534 197 A N 1.629 124.593 122.820 0.240 0.000 2.406 197 A HA 0.445 4.765 4.320 0.000 0.000 0.243 197 A C -0.306 177.329 177.584 0.085 0.000 1.082 197 A CA -0.275 51.864 52.037 0.170 0.000 0.786 197 A CB -0.062 19.094 19.000 0.260 0.000 1.029 197 A HN 0.856 nan 8.150 nan 0.000 0.495 198 N N -0.666 118.154 118.700 0.200 0.000 3.157 198 N HA 0.237 4.977 4.740 0.000 0.000 0.291 198 N C -0.070 175.694 175.510 0.424 0.000 1.515 198 N CA -0.826 52.375 53.050 0.251 0.000 0.807 198 N CB 0.108 38.708 38.487 0.188 0.000 1.672 198 N HN 0.288 nan 8.380 nan 0.000 0.592 199 N N -0.184 118.789 118.700 0.455 0.000 2.272 199 N HA -0.093 4.647 4.740 0.000 0.000 0.185 199 N C 0.453 176.148 175.510 0.309 0.000 1.014 199 N CA 0.848 54.178 53.050 0.467 0.000 0.870 199 N CB -0.496 38.248 38.487 0.428 0.000 0.975 199 N HN 0.482 nan 8.380 nan 0.000 0.433 200 N N -0.142 118.685 118.700 0.212 0.000 2.171 200 N HA -0.073 4.667 4.740 0.000 0.000 0.184 200 N C 1.889 177.464 175.510 0.107 0.000 1.021 200 N CA 1.621 54.763 53.050 0.154 0.000 0.854 200 N CB -0.576 37.986 38.487 0.125 0.000 0.994 200 N HN 0.460 nan 8.380 nan 0.000 0.426 201 T N -1.964 112.644 114.554 0.088 0.000 3.009 201 T HA 0.254 4.604 4.350 0.000 0.000 0.258 201 T C 1.907 176.588 174.700 -0.033 0.000 1.063 201 T CA 0.738 62.871 62.100 0.055 0.000 1.139 201 T CB -0.095 68.825 68.868 0.087 0.000 0.890 201 T HN 0.103 nan 8.240 nan 0.000 0.471 202 A N 0.628 123.336 122.820 -0.187 0.000 2.067 202 A HA 0.415 4.735 4.320 0.000 0.000 0.217 202 A C 0.424 177.564 177.584 -0.739 0.000 1.156 202 A CA 0.051 51.761 52.037 -0.544 0.000 0.683 202 A CB -0.479 17.986 19.000 -0.891 0.000 0.808 202 A HN 0.589 nan 8.150 nan 0.000 0.455 203 F N -0.491 119.510 119.950 0.086 0.000 2.477 203 F HA 0.640 5.167 4.527 0.000 0.000 0.335 203 F C 0.281 176.112 175.800 0.051 0.000 1.130 203 F CA -0.758 57.278 58.000 0.060 0.000 0.948 203 F CB 1.739 40.755 39.000 0.026 0.000 1.154 203 F HN 0.073 nan 8.300 nan 0.000 0.439 204 A N 2.337 125.270 122.820 0.188 0.000 2.318 204 A HA 0.853 5.173 4.320 0.000 0.000 0.324 204 A C -0.199 177.441 177.584 0.094 0.000 1.170 204 A CA -0.606 51.497 52.037 0.109 0.000 0.810 204 A CB 0.714 19.746 19.000 0.054 0.000 1.198 204 A HN 0.906 nan 8.150 nan 0.000 0.484 205 A N 1.650 124.513 122.820 0.072 0.000 2.346 205 A HA 0.531 4.851 4.320 0.000 0.000 0.252 205 A C 0.421 178.022 177.584 0.027 0.000 1.089 205 A CA -0.289 51.775 52.037 0.044 0.000 0.797 205 A CB -0.022 19.002 19.000 0.040 0.000 1.047 205 A HN 1.193 nan 8.150 nan 0.000 0.494 206 V N 1.034 120.955 119.914 0.011 0.000 2.694 206 V HA 0.375 4.495 4.120 0.000 0.000 0.306 206 V C 1.693 177.791 176.094 0.008 0.000 1.054 206 V CA 1.830 64.133 62.300 0.005 0.000 1.161 206 V CB 0.057 31.876 31.823 -0.007 0.000 0.916 206 V HN 1.959 nan 8.190 nan 0.000 0.490 207 G N 3.296 112.100 108.800 0.006 0.000 2.225 207 G HA2 -0.150 3.810 3.960 0.000 0.000 0.254 207 G HA3 -0.150 3.810 3.960 0.000 0.000 0.254 207 G C 0.435 175.340 174.900 0.008 0.000 0.988 207 G CA 0.308 45.410 45.100 0.004 0.000 0.625 207 G HN 1.506 nan 8.290 nan 0.000 0.527 208 A N -0.154 122.677 122.820 0.017 0.000 2.271 208 A HA 0.644 4.964 4.320 0.000 0.000 0.288 208 A C 0.518 178.118 177.584 0.027 0.000 1.094 208 A CA 0.154 52.206 52.037 0.023 0.000 0.828 208 A CB 0.367 19.388 19.000 0.034 0.000 1.091 208 A HN 0.541 nan 8.150 nan 0.000 0.493 209 N N 1.181 119.901 118.700 0.033 0.000 2.431 209 N HA 0.139 4.879 4.740 0.000 0.000 0.265 209 N C -1.696 173.835 175.510 0.036 0.000 1.184 209 N CA -1.438 51.646 53.050 0.057 0.000 0.943 209 N CB 0.984 39.506 38.487 0.058 0.000 1.080 209 N HN 0.350 nan 8.380 nan 0.000 0.477 210 P HA -0.024 nan 4.420 nan 0.000 0.255 210 P C 1.532 178.655 177.300 -0.295 0.000 1.248 210 P CA -0.114 62.911 63.100 -0.124 0.000 0.807 210 P CB 0.462 32.063 31.700 -0.164 0.000 1.150 211 L N 1.422 122.492 121.223 -0.255 0.000 2.010 211 L HA -0.193 4.147 4.340 0.000 0.000 0.219 211 L C 1.761 178.442 176.870 -0.315 0.000 1.077 211 L CA 2.205 56.785 54.840 -0.432 0.000 0.773 211 L CB -0.881 41.146 42.059 -0.053 0.000 0.892 211 L HN -0.119 nan 8.230 nan 0.000 0.436 212 E N -0.200 119.962 120.200 -0.064 0.000 2.474 212 E HA 0.312 4.662 4.350 0.000 0.000 0.195 212 E C 0.642 177.269 176.600 0.044 0.000 1.039 212 E CA 0.585 57.033 56.400 0.080 0.000 0.881 212 E CB -0.004 29.775 29.700 0.132 0.000 0.970 212 E HN 0.566 nan 8.360 nan 0.000 0.486 213 A N 0.684 123.479 122.820 -0.042 0.000 2.271 213 A HA 0.483 4.803 4.320 0.000 0.000 0.288 213 A C 1.114 178.654 177.584 -0.075 0.000 1.094 213 A CA -0.396 51.608 52.037 -0.055 0.000 0.828 213 A CB 0.485 19.457 19.000 -0.046 0.000 1.091 213 A HN 0.052 nan 8.150 nan 0.000 0.493 214 I N -1.342 119.170 120.570 -0.096 0.000 2.810 214 I HA 0.117 4.287 4.170 0.000 0.000 0.262 214 I C -0.379 175.541 176.117 -0.329 0.000 1.131 214 I CA 0.668 61.874 61.300 -0.157 0.000 1.453 214 I CB 0.007 37.963 38.000 -0.073 0.000 1.161 214 I HN 0.593 nan 8.210 nan 0.000 0.444 215 Y N 0.355 120.676 120.300 0.035 0.000 2.512 215 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 215 Y C -0.276 175.686 175.900 0.103 0.000 0.990 215 Y CA -0.736 57.426 58.100 0.103 0.000 1.033 215 Y CB 1.787 40.371 38.460 0.206 0.000 1.259 215 Y HN -0.069 nan 8.280 nan 0.000 0.461 216 Q N 1.551 121.474 119.800 0.205 0.000 2.359 216 Q HA 0.768 5.108 4.340 0.000 0.000 0.274 216 Q C -1.020 175.034 176.000 0.091 0.000 1.074 216 Q CA -0.656 55.219 55.803 0.119 0.000 0.810 216 Q CB 2.586 31.349 28.738 0.042 0.000 1.342 216 Q HN 0.965 nan 8.270 nan 0.000 0.427 217 G N 0.449 109.278 108.800 0.048 0.000 2.321 217 G HA2 0.376 4.336 3.960 0.000 0.000 0.298 217 G HA3 0.376 4.336 3.960 0.000 0.000 0.298 217 G C -0.369 174.495 174.900 -0.059 0.000 1.385 217 G CA -0.141 44.957 45.100 -0.004 0.000 0.856 217 G HN 0.682 nan 8.290 nan 0.000 0.584 218 A N -0.842 121.912 122.820 -0.110 0.000 2.178 218 A HA 0.353 4.673 4.320 0.000 0.000 0.218 218 A C 2.156 179.501 177.584 -0.399 0.000 1.157 218 A CA 2.527 54.451 52.037 -0.188 0.000 0.689 218 A CB -0.361 18.533 19.000 -0.176 0.000 0.787 218 A HN 1.921 nan 8.150 nan 0.000 0.465 219 G N -1.732 106.844 108.800 -0.373 0.000 3.126 219 G HA2 0.334 4.294 3.960 0.000 0.000 0.224 219 G HA3 0.334 4.294 3.960 0.000 0.000 0.224 219 G C 1.320 176.119 174.900 -0.168 0.000 1.142 219 G CA 0.843 45.670 45.100 -0.455 0.000 0.759 219 G HN 0.585 nan 8.290 nan 0.000 0.550 220 A N 1.597 124.354 122.820 -0.104 0.000 1.903 220 A HA 0.040 4.360 4.320 0.000 0.000 0.219 220 A C 2.778 180.346 177.584 -0.027 0.000 1.191 220 A CA 2.413 54.431 52.037 -0.033 0.000 0.638 220 A CB -0.827 18.217 19.000 0.073 0.000 0.823 220 A HN 0.857 nan 8.150 nan 0.000 0.451 221 A N -0.820 122.017 122.820 0.029 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.416 179.008 177.584 0.012 0.000 1.165 221 A CA 1.818 53.885 52.037 0.050 0.000 0.645 221 A CB -0.372 18.674 19.000 0.077 0.000 0.807 221 A HN 0.503 nan 8.150 nan 0.000 0.453 222 D N -1.203 119.195 120.400 -0.003 0.000 2.388 222 D HA 0.182 4.822 4.640 0.000 0.000 0.221 222 D C -0.422 175.762 176.300 -0.192 0.000 1.133 222 D CA -0.018 53.949 54.000 -0.055 0.000 0.831 222 D CB -0.095 40.703 40.800 -0.003 0.000 0.962 222 D HN 0.284 nan 8.370 nan 0.000 0.502 223 C N 1.160 120.226 119.300 -0.390 0.000 2.401 223 C HA 0.459 4.919 4.460 0.000 0.000 0.365 223 C C 0.600 175.161 174.990 -0.714 0.000 1.250 223 C CA -0.472 58.066 59.018 -0.799 0.000 2.131 223 C CB 0.786 27.551 27.740 -1.625 0.000 2.445 223 C HN 0.206 nan 8.230 nan 0.000 0.550 224 E N 0.664 120.567 120.200 -0.496 0.000 2.343 224 E HA 0.361 4.711 4.350 0.000 0.000 0.278 224 E C -1.376 175.244 176.600 0.033 0.000 0.910 224 E CA -0.485 55.870 56.400 -0.076 0.000 0.757 224 E CB 1.563 31.265 29.700 0.004 0.000 1.218 224 E HN 0.487 nan 8.360 nan 0.000 0.435 225 F N 1.761 121.860 119.950 0.250 0.000 2.459 225 F HA 0.055 4.582 4.527 0.000 0.000 0.346 225 F C 1.810 177.648 175.800 0.063 0.000 1.128 225 F CA 0.355 58.458 58.000 0.171 0.000 1.268 225 F CB 0.769 39.853 39.000 0.139 0.000 1.161 225 F HN 0.496 nan 8.300 nan 0.000 0.583 226 E N 1.222 121.557 120.200 0.224 0.000 2.201 226 E HA 0.042 4.392 4.350 0.000 0.000 0.193 226 E C -0.212 176.423 176.600 0.058 0.000 0.957 226 E CA 0.577 57.038 56.400 0.102 0.000 0.858 226 E CB 0.357 30.087 29.700 0.050 0.000 0.816 226 E HN 0.803 nan 8.360 nan 0.000 0.475 227 E N -0.502 119.723 120.200 0.043 0.000 2.403 227 E HA 0.505 4.855 4.350 0.000 0.000 0.280 227 E C -1.137 175.302 176.600 -0.268 0.000 1.101 227 E CA -0.523 55.787 56.400 -0.151 0.000 0.856 227 E CB 0.958 30.570 29.700 -0.148 0.000 1.303 227 E HN -0.134 nan 8.360 nan 0.000 0.441 228 I N 0.939 121.098 120.570 -0.684 0.000 2.686 228 I HA 0.548 4.718 4.170 0.000 0.000 0.295 228 I C -0.975 174.609 176.117 -0.889 0.000 1.114 228 I CA -0.939 59.883 61.300 -0.796 0.000 1.038 228 I CB 2.285 39.580 38.000 -1.176 0.000 1.238 228 I HN 0.562 nan 8.210 nan 0.000 0.420 229 S N 4.071 119.480 115.700 -0.485 0.000 2.549 229 S HA 0.776 5.246 4.470 0.000 0.000 0.280 229 S C -1.580 172.922 174.600 -0.164 0.000 1.109 229 S CA -0.433 57.555 58.200 -0.353 0.000 0.905 229 S CB 1.391 64.450 63.200 -0.235 0.000 1.081 229 S HN 0.472 nan 8.310 nan 0.000 0.477 230 Y N -0.040 120.173 120.300 -0.145 0.000 2.553 230 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 230 Y C -0.873 175.004 175.900 -0.039 0.000 1.019 230 Y CA -0.883 57.197 58.100 -0.034 0.000 1.032 230 Y CB 1.410 39.933 38.460 0.105 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 2.952 117.641 114.554 0.225 0.000 3.011 231 T HA 0.504 4.854 4.350 0.000 0.000 0.303 231 T C -1.437 173.358 174.700 0.159 0.000 0.997 231 T CA -0.638 61.508 62.100 0.078 0.000 1.007 231 T CB 1.367 70.221 68.868 -0.022 0.000 1.017 231 T HN 0.625 nan 8.240 nan 0.000 0.443 232 V N 4.221 124.207 119.914 0.120 0.000 2.394 232 V HA 0.476 4.596 4.120 0.000 0.000 0.282 232 V C -1.080 175.044 176.094 0.050 0.000 1.031 232 V CA -0.729 61.666 62.300 0.158 0.000 0.881 232 V CB 0.755 32.662 31.823 0.140 0.000 0.982 232 V HN 0.810 nan 8.190 nan 0.000 0.451 233 Y N 3.022 123.503 120.300 0.301 0.000 2.352 233 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 233 Y C 0.298 176.395 175.900 0.327 0.000 0.992 233 Y CA -0.346 57.927 58.100 0.288 0.000 1.100 233 Y CB 1.723 40.346 38.460 0.271 0.000 1.192 233 Y HN 0.553 nan 8.280 nan 0.000 0.458 234 Q N 2.117 122.180 119.800 0.438 0.000 2.290 234 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 234 Q C -0.929 175.220 176.000 0.248 0.000 0.941 234 Q CA -0.558 55.414 55.803 0.281 0.000 0.912 234 Q CB 1.343 30.287 28.738 0.344 0.000 1.244 234 Q HN 0.657 nan 8.270 nan 0.000 0.441 235 S N 4.252 119.995 115.700 0.071 0.000 2.429 235 S HA 0.618 5.088 4.470 0.000 0.000 0.302 235 S C -1.377 173.281 174.600 0.096 0.000 1.115 235 S CA -0.359 57.906 58.200 0.108 0.000 1.095 235 S CB 0.202 63.577 63.200 0.291 0.000 0.987 235 S HN 0.564 nan 8.310 nan 0.000 0.474 236 Y N 2.128 122.414 120.300 -0.023 0.000 2.744 236 Y HA 0.722 5.272 4.550 0.000 0.000 0.330 236 Y C -1.847 174.038 175.900 -0.025 0.000 1.263 236 Y CA -1.569 56.507 58.100 -0.041 0.000 1.065 236 Y CB 0.869 39.306 38.460 -0.038 0.000 1.306 236 Y HN 0.394 nan 8.280 nan 0.000 0.459 237 L N 2.321 123.640 121.223 0.161 0.000 2.313 237 L HA 0.481 4.821 4.340 0.000 0.000 0.283 237 L C -1.010 175.969 176.870 0.182 0.000 1.013 237 L CA -0.567 54.306 54.840 0.056 0.000 0.816 237 L CB 1.475 43.541 42.059 0.013 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 1.346 121.833 120.400 0.144 0.000 2.384 238 D HA 0.271 4.911 4.640 0.000 0.000 0.250 238 D C -0.412 175.947 176.300 0.097 0.000 1.029 238 D CA -0.054 54.058 54.000 0.187 0.000 0.990 238 D CB 1.266 42.217 40.800 0.251 0.000 1.175 238 D HN 0.427 nan 8.370 nan 0.000 0.532 239 Q N 0.006 119.852 119.800 0.076 0.000 2.460 239 Q HA -0.184 4.156 4.340 0.000 0.000 0.311 239 Q C -0.510 175.496 176.000 0.009 0.000 1.396 239 Q CA 0.116 55.951 55.803 0.054 0.000 0.838 239 Q CB -1.369 27.412 28.738 0.071 0.000 1.140 239 Q HN 0.409 nan 8.270 nan 0.000 0.415 240 L N 2.138 123.309 121.223 -0.087 0.000 2.499 240 L HA 0.168 4.508 4.340 0.000 0.000 0.273 240 L C -1.132 175.702 176.870 -0.060 0.000 1.195 240 L CA -1.348 53.381 54.840 -0.185 0.000 0.882 240 L CB -0.296 41.423 42.059 -0.567 0.000 1.133 240 L HN 0.080 nan 8.230 nan 0.000 0.483 241 P HA 0.073 nan 4.420 nan 0.000 0.268 241 P C -0.765 176.634 177.300 0.165 0.000 1.204 241 P CA -0.099 63.045 63.100 0.073 0.000 0.768 241 P CB 1.182 32.911 31.700 0.047 0.000 0.842 242 V N 2.874 122.893 119.914 0.175 0.000 2.513 242 V HA 0.732 4.852 4.120 0.000 0.000 0.299 242 V C 0.906 177.058 176.094 0.097 0.000 1.035 242 V CA -0.053 62.359 62.300 0.187 0.000 0.889 242 V CB 1.617 33.535 31.823 0.158 0.000 0.988 242 V HN 0.910 nan 8.190 nan 0.000 0.440 243 G N 1.859 110.704 108.800 0.075 0.000 3.247 243 G HA2 0.344 4.304 3.960 0.000 0.000 0.226 243 G HA3 0.344 4.304 3.960 0.000 0.000 0.226 243 G C 0.154 175.069 174.900 0.025 0.000 1.220 243 G CA -0.253 44.874 45.100 0.045 0.000 0.875 243 G HN 0.512 nan 8.290 nan 0.000 0.606 244 Q N -0.245 119.566 119.800 0.018 0.000 2.234 244 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 244 Q C 0.875 176.876 176.000 0.002 0.000 0.980 244 Q CA 1.213 57.021 55.803 0.008 0.000 0.869 244 Q CB 0.032 28.774 28.738 0.008 0.000 0.912 244 Q HN 0.316 nan 8.270 nan 0.000 0.436 245 N N -0.428 118.275 118.700 0.005 0.000 2.273 245 N HA 0.203 4.943 4.740 0.000 0.000 0.231 245 N C 0.071 175.566 175.510 -0.025 0.000 1.134 245 N CA 0.750 53.797 53.050 -0.005 0.000 0.856 245 N CB 1.298 39.787 38.487 0.004 0.000 1.068 245 N HN 0.318 nan 8.380 nan 0.000 0.510 246 G N 0.194 108.973 108.800 -0.034 0.000 2.445 246 G HA2 -0.240 3.720 3.960 0.000 0.000 0.212 246 G HA3 -0.240 3.720 3.960 0.000 0.000 0.212 246 G C -0.732 174.173 174.900 0.009 0.000 1.217 246 G CA -0.926 44.115 45.100 -0.098 0.000 1.002 246 G HN 0.222 nan 8.290 nan 0.000 0.574 247 Y N 0.431 120.741 120.300 0.017 0.000 2.712 247 Y HA 0.306 4.856 4.550 0.000 0.000 0.333 247 Y C 1.499 177.409 175.900 0.017 0.000 1.225 247 Y CA -0.180 57.932 58.100 0.019 0.000 1.499 247 Y CB 0.323 38.797 38.460 0.023 0.000 1.288 247 Y HN 0.324 nan 8.280 nan 0.000 0.575 248 I N 6.144 126.832 120.570 0.196 0.000 2.308 248 I HA 0.128 4.298 4.170 0.000 0.000 0.293 248 I C -0.605 175.558 176.117 0.076 0.000 1.078 248 I CA 0.251 61.611 61.300 0.101 0.000 1.292 248 I CB -0.000 38.042 38.000 0.071 0.000 1.423 248 I HN 0.341 nan 8.210 nan 0.000 0.493 249 L N 8.660 129.924 121.223 0.069 0.000 2.408 249 L HA 0.507 4.847 4.340 0.000 0.000 0.268 249 L C -2.369 174.516 176.870 0.025 0.000 0.986 249 L CA -1.886 52.981 54.840 0.044 0.000 0.820 249 L CB 2.311 44.409 42.059 0.066 0.000 1.303 249 L HN 0.348 nan 8.230 nan 0.000 0.411 250 P HA 0.157 nan 4.420 nan 0.000 0.273 250 P C 0.700 177.997 177.300 -0.005 0.000 1.428 250 P CA -0.223 62.874 63.100 -0.004 0.000 0.995 250 P CB 0.689 32.379 31.700 -0.016 0.000 1.286 251 L N 2.715 123.938 121.223 -0.000 0.000 2.079 251 L HA -0.176 4.164 4.340 0.000 0.000 0.210 251 L C 2.414 179.275 176.870 -0.015 0.000 1.081 251 L CA 1.403 56.244 54.840 0.001 0.000 0.752 251 L CB -0.544 41.519 42.059 0.006 0.000 0.896 251 L HN 0.271 nan 8.230 nan 0.000 0.433 252 I N -0.474 120.076 120.570 -0.033 0.000 2.233 252 I HA -0.243 3.927 4.170 0.000 0.000 0.243 252 I C 2.110 178.179 176.117 -0.081 0.000 1.093 252 I CA 1.023 62.288 61.300 -0.058 0.000 1.380 252 I CB -0.430 37.526 38.000 -0.074 0.000 1.067 252 I HN 0.207 nan 8.210 nan 0.000 0.413 253 D N 1.308 121.660 120.400 -0.081 0.000 2.106 253 D HA -0.178 4.462 4.640 0.000 0.000 0.191 253 D C 2.164 178.434 176.300 -0.050 0.000 0.997 253 D CA 1.479 55.424 54.000 -0.092 0.000 0.834 253 D CB -0.393 40.370 40.800 -0.061 0.000 0.956 253 D HN 0.271 nan 8.370 nan 0.000 0.448 254 L N 0.308 121.523 121.223 -0.013 0.000 2.551 254 L HA -0.012 4.328 4.340 0.000 0.000 0.228 254 L C 1.522 178.412 176.870 0.033 0.000 1.153 254 L CA 0.706 55.560 54.840 0.023 0.000 0.851 254 L CB -0.236 41.842 42.059 0.032 0.000 0.959 254 L HN 0.031 nan 8.230 nan 0.000 0.451 255 S N -3.258 112.445 115.700 0.004 0.000 2.663 255 S HA 0.179 4.649 4.470 0.000 0.000 0.243 255 S C 0.503 175.092 174.600 -0.019 0.000 1.009 255 S CA -0.558 57.645 58.200 0.006 0.000 0.988 255 S CB 0.180 63.382 63.200 0.003 0.000 0.896 255 S HN 0.085 nan 8.310 nan 0.000 0.502 256 T N 2.820 117.349 114.554 -0.041 0.000 2.855 256 T HA 0.598 4.948 4.350 0.000 0.000 0.281 256 T C -0.571 174.106 174.700 -0.038 0.000 1.007 256 T CA -0.594 61.461 62.100 -0.076 0.000 1.009 256 T CB 1.326 70.076 68.868 -0.197 0.000 0.983 256 T HN 0.254 nan 8.240 nan 0.000 0.455 257 L N 3.032 124.231 121.223 -0.039 0.000 2.295 257 L HA 0.489 4.829 4.340 0.000 0.000 0.285 257 L C -0.998 175.940 176.870 0.113 0.000 1.035 257 L CA -1.123 53.671 54.840 -0.078 0.000 0.806 257 L CB 0.824 42.727 42.059 -0.259 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.268 124.604 120.300 0.060 0.000 2.402 258 Y HA 0.484 5.034 4.550 0.000 0.000 0.332 258 Y C -0.878 174.965 175.900 -0.094 0.000 0.960 258 Y CA -1.152 57.043 58.100 0.158 0.000 1.228 258 Y CB 0.622 39.308 38.460 0.377 0.000 1.120 258 Y HN 0.529 nan 8.280 nan 0.000 0.491 259 N N 5.057 123.321 118.700 -0.727 0.000 2.312 259 N HA 0.552 5.292 4.740 0.000 0.000 0.296 259 N C -1.897 173.103 175.510 -0.850 0.000 1.193 259 N CA -0.627 51.924 53.050 -0.831 0.000 0.773 259 N CB 2.305 40.301 38.487 -0.819 0.000 1.435 259 N HN 0.487 nan 8.380 nan 0.000 0.484 260 L N 0.729 121.655 121.223 -0.496 0.000 2.346 260 L HA 0.521 4.861 4.340 0.000 0.000 0.276 260 L C 0.023 176.878 176.870 -0.026 0.000 1.006 260 L CA -0.212 54.506 54.840 -0.202 0.000 0.817 260 L CB 1.449 43.352 42.059 -0.259 0.000 1.272 260 L HN 0.478 nan 8.230 nan 0.000 0.421 261 E N 2.078 122.400 120.200 0.204 0.000 2.412 261 E HA 0.476 4.826 4.350 0.000 0.000 0.279 261 E C -1.537 175.152 176.600 0.148 0.000 0.984 261 E CA -0.916 55.600 56.400 0.192 0.000 0.788 261 E CB 2.973 32.853 29.700 0.300 0.000 1.277 261 E HN 0.644 nan 8.360 nan 0.000 0.455 262 N N -0.135 118.589 118.700 0.040 0.000 2.455 262 N HA 0.532 5.272 4.740 0.000 0.000 0.278 262 N C -1.269 174.269 175.510 0.046 0.000 1.291 262 N CA -0.575 52.430 53.050 -0.076 0.000 0.780 262 N CB 2.114 40.432 38.487 -0.281 0.000 1.520 262 N HN 0.490 nan 8.380 nan 0.000 0.486 263 S N -1.249 114.488 115.700 0.061 0.000 2.656 263 S HA 0.862 5.332 4.470 0.000 0.000 0.273 263 S C -1.494 173.174 174.600 0.114 0.000 1.168 263 S CA -0.959 57.305 58.200 0.107 0.000 0.817 263 S CB 1.238 64.526 63.200 0.146 0.000 1.146 263 S HN 1.035 nan 8.310 nan 0.000 0.475 264 A N 0.944 123.837 122.820 0.121 0.000 2.355 264 A HA 0.810 5.130 4.320 0.000 0.000 0.317 264 A C -1.026 176.635 177.584 0.129 0.000 1.094 264 A CA -0.677 51.438 52.037 0.130 0.000 0.764 264 A CB 1.256 20.334 19.000 0.130 0.000 1.230 264 A HN 0.614 nan 8.150 nan 0.000 0.448 265 Q N 0.385 120.280 119.800 0.158 0.000 2.353 265 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 265 Q C -0.555 175.593 176.000 0.246 0.000 1.045 265 Q CA -0.437 55.505 55.803 0.231 0.000 0.811 265 Q CB 2.216 31.141 28.738 0.312 0.000 1.305 265 Q HN 0.978 nan 8.270 nan 0.000 0.447 266 A N -0.276 122.698 122.820 0.258 0.000 2.435 266 A HA 0.911 5.231 4.320 0.000 0.000 0.296 266 A C 0.305 178.034 177.584 0.241 0.000 1.147 266 A CA -0.169 51.940 52.037 0.121 0.000 0.775 266 A CB 1.542 20.581 19.000 0.065 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.853 107.982 108.800 0.058 0.000 2.157 267 G HA2 0.023 3.983 3.960 0.000 0.000 0.118 267 G HA3 0.023 3.983 3.960 0.000 0.000 0.118 267 G C -0.462 174.485 174.900 0.078 0.000 1.032 267 G CA -0.127 45.079 45.100 0.177 0.000 0.697 267 G HN 0.741 nan 8.290 nan 0.000 0.495 268 L N 1.970 122.999 121.223 -0.323 0.000 2.371 268 L HA 0.735 5.075 4.340 0.000 0.000 0.272 268 L C 0.902 177.693 176.870 -0.131 0.000 1.124 268 L CA 0.464 55.074 54.840 -0.384 0.000 0.816 268 L CB 1.617 43.292 42.059 -0.639 0.000 1.129 268 L HN 0.404 nan 8.230 nan 0.000 0.448 269 T N 0.379 114.890 114.554 -0.071 0.000 2.933 269 T HA 0.537 4.887 4.350 0.000 0.000 0.305 269 T C -2.830 171.843 174.700 -0.045 0.000 1.092 269 T CA -2.337 59.741 62.100 -0.037 0.000 1.008 269 T CB 1.805 70.671 68.868 -0.003 0.000 1.102 269 T HN 0.140 nan 8.240 nan 0.000 0.469 270 P HA 0.127 nan 4.420 nan 0.000 0.261 270 P C 0.215 177.489 177.300 -0.043 0.000 1.173 270 P CA 0.736 63.812 63.100 -0.040 0.000 0.760 270 P CB -0.170 31.515 31.700 -0.024 0.000 0.783 271 N N -1.124 117.535 118.700 -0.068 0.000 2.778 271 N HA -0.154 4.586 4.740 0.000 0.000 0.249 271 N C -0.688 174.791 175.510 -0.051 0.000 1.069 271 N CA 0.294 53.305 53.050 -0.064 0.000 0.831 271 N CB -1.408 37.063 38.487 -0.027 0.000 1.142 271 N HN 0.130 nan 8.380 nan 0.000 0.573 272 V N 0.634 120.516 119.914 -0.053 0.000 2.513 272 V HA 0.258 4.378 4.120 0.000 0.000 0.299 272 V C 0.019 176.096 176.094 -0.028 0.000 1.035 272 V CA -0.713 61.577 62.300 -0.016 0.000 0.889 272 V CB 1.794 33.625 31.823 0.013 0.000 0.988 272 V HN 0.016 nan 8.190 nan 0.000 0.440 273 D N 3.250 123.651 120.400 0.002 0.000 2.382 273 D HA 0.141 4.781 4.640 0.000 0.000 0.259 273 D C -0.549 175.778 176.300 0.045 0.000 1.224 273 D CA 0.413 54.414 54.000 0.002 0.000 0.894 273 D CB 0.415 41.248 40.800 0.055 0.000 1.127 273 D HN 0.350 nan 8.370 nan 0.000 0.487 274 F N 3.665 123.532 119.950 -0.140 0.000 2.391 274 F HA 0.306 4.833 4.527 0.000 0.000 0.359 274 F C -0.625 175.118 175.800 -0.095 0.000 1.122 274 F CA -0.746 57.182 58.000 -0.120 0.000 1.120 274 F CB 0.728 39.627 39.000 -0.169 0.000 1.142 274 F HN -0.003 nan 8.300 nan 0.000 0.483 275 V N 7.063 126.717 119.914 -0.432 0.000 2.384 275 V HA 0.364 4.484 4.120 0.000 0.000 0.287 275 V C -0.582 175.259 176.094 -0.421 0.000 1.020 275 V CA -0.876 61.235 62.300 -0.315 0.000 0.850 275 V CB 1.456 33.157 31.823 -0.203 0.000 0.987 275 V HN 0.484 nan 8.190 nan 0.000 0.436 276 V N 5.302 125.066 119.914 -0.249 0.000 2.311 276 V HA 0.308 4.428 4.120 0.000 0.000 0.275 276 V C 0.195 176.157 176.094 -0.219 0.000 1.022 276 V CA -0.700 61.466 62.300 -0.224 0.000 0.830 276 V CB 1.102 32.866 31.823 -0.098 0.000 1.012 276 V HN 0.805 nan 8.190 nan 0.000 0.452 277 Q N 2.872 122.550 119.800 -0.204 0.000 2.364 277 Q HA 0.209 4.549 4.340 0.000 0.000 0.267 277 Q C -0.679 175.168 176.000 -0.255 0.000 0.999 277 Q CA 0.119 55.822 55.803 -0.166 0.000 0.886 277 Q CB 0.867 29.532 28.738 -0.121 0.000 1.243 277 Q HN 0.623 nan 8.270 nan 0.000 0.415 278 Y N 0.021 120.201 120.300 -0.200 0.000 2.402 278 Y HA 0.141 4.691 4.550 0.000 0.000 0.333 278 Y C 0.821 176.579 175.900 -0.236 0.000 1.076 278 Y CA -0.304 57.553 58.100 -0.405 0.000 1.299 278 Y CB 0.777 38.919 38.460 -0.530 0.000 1.197 278 Y HN 0.641 nan 8.280 nan 0.000 0.517 279 A N 4.952 127.715 122.820 -0.094 0.000 3.076 279 A HA 0.045 4.365 4.320 0.000 0.000 0.269 279 A C 0.318 177.800 177.584 -0.171 0.000 1.916 279 A CA -0.596 51.369 52.037 -0.120 0.000 1.492 279 A CB -1.495 17.387 19.000 -0.196 0.000 1.000 279 A HN 0.822 nan 8.150 nan 0.000 0.615 280 N N 0.160 118.798 118.700 -0.104 0.000 2.108 280 N HA -0.020 4.720 4.740 0.000 0.000 0.243 280 N C 0.967 176.385 175.510 -0.153 0.000 1.237 280 N CA 0.993 54.001 53.050 -0.070 0.000 0.853 280 N CB -0.093 38.334 38.487 -0.101 0.000 1.071 280 N HN 0.496 nan 8.380 nan 0.000 0.462 281 L N -2.851 118.331 121.223 -0.068 0.000 3.395 281 L HA -0.288 4.052 4.340 0.000 0.000 0.399 281 L C 0.033 177.098 176.870 0.324 0.000 0.701 281 L CA 1.528 56.413 54.840 0.075 0.000 2.975 281 L CB -1.736 40.306 42.059 -0.029 0.000 0.774 281 L HN 0.662 nan 8.230 nan 0.000 0.717 282 Y N 0.206 120.507 120.300 0.001 0.000 2.326 282 Y HA 0.365 4.915 4.550 0.000 0.000 0.333 282 Y C 1.009 176.881 175.900 -0.046 0.000 1.240 282 Y CA -0.775 57.174 58.100 -0.253 0.000 1.365 282 Y CB 0.424 38.236 38.460 -1.080 0.000 1.289 282 Y HN -0.031 nan 8.280 nan 0.000 0.548 283 R N 2.488 123.055 120.500 0.112 0.000 2.278 283 R HA 0.212 4.552 4.340 0.000 0.000 0.322 283 R C -1.802 174.551 176.300 0.088 0.000 1.058 283 R CA -0.495 55.674 56.100 0.115 0.000 0.991 283 R CB 0.116 30.422 30.300 0.010 0.000 1.140 283 R HN 0.482 nan 8.270 nan 0.000 0.518 284 Y N 3.275 123.690 120.300 0.191 0.000 2.531 284 Y HA 0.024 4.574 4.550 0.000 0.000 0.347 284 Y C 1.325 177.298 175.900 0.121 0.000 1.024 284 Y CA -0.228 58.000 58.100 0.214 0.000 1.306 284 Y CB 0.467 39.066 38.460 0.233 0.000 1.149 284 Y HN 0.483 nan 8.280 nan 0.000 0.527 285 L N 1.905 123.249 121.223 0.202 0.000 2.131 285 L HA 0.011 4.351 4.340 0.000 0.000 0.206 285 L C 0.797 177.784 176.870 0.195 0.000 1.087 285 L CA 0.684 55.583 54.840 0.098 0.000 0.767 285 L CB -0.136 41.890 42.059 -0.055 0.000 0.917 285 L HN 0.625 nan 8.230 nan 0.000 0.441 286 S N -2.054 113.826 115.700 0.300 0.000 2.570 286 S HA 0.594 5.064 4.470 0.000 0.000 0.270 286 S C -0.628 174.184 174.600 0.353 0.000 1.149 286 S CA -0.703 57.650 58.200 0.255 0.000 0.837 286 S CB 2.338 65.733 63.200 0.325 0.000 1.124 286 S HN -0.074 nan 8.310 nan 0.000 0.465 287 T N 1.995 116.673 114.554 0.206 0.000 2.921 287 T HA 0.595 4.945 4.350 0.000 0.000 0.297 287 T C -0.924 173.767 174.700 -0.015 0.000 1.013 287 T CA -0.418 61.754 62.100 0.121 0.000 0.990 287 T CB 0.863 69.830 68.868 0.165 0.000 1.023 287 T HN 0.660 nan 8.240 nan 0.000 0.447 288 I N 2.339 122.843 120.570 -0.111 0.000 2.465 288 I HA 0.701 4.871 4.170 0.000 0.000 0.291 288 I C -0.272 175.713 176.117 -0.219 0.000 1.014 288 I CA -1.008 60.263 61.300 -0.047 0.000 1.093 288 I CB 1.717 39.787 38.000 0.116 0.000 1.267 288 I HN 0.717 nan 8.210 nan 0.000 0.431 289 A N 6.498 129.230 122.820 -0.146 0.000 2.335 289 A HA 0.736 5.056 4.320 0.000 0.000 0.304 289 A C -1.004 176.655 177.584 0.125 0.000 1.118 289 A CA -0.470 51.496 52.037 -0.117 0.000 0.757 289 A CB 1.290 20.140 19.000 -0.250 0.000 1.188 289 A HN 0.406 nan 8.150 nan 0.000 0.460 290 V N 3.438 123.441 119.914 0.148 0.000 2.347 290 V HA 0.293 4.413 4.120 0.000 0.000 0.280 290 V C -0.623 175.645 176.094 0.291 0.000 1.021 290 V CA -0.398 62.031 62.300 0.214 0.000 0.847 290 V CB 1.132 33.037 31.823 0.138 0.000 0.990 290 V HN 0.779 nan 8.190 nan 0.000 0.444 291 F N 5.324 125.356 119.950 0.136 0.000 2.515 291 F HA 0.355 4.882 4.527 0.000 0.000 0.353 291 F C 0.471 176.139 175.800 -0.220 0.000 1.213 291 F CA -1.758 56.242 58.000 -0.000 0.000 1.194 291 F CB 0.127 39.160 39.000 0.055 0.000 1.488 291 F HN 0.605 nan 8.300 nan 0.000 0.619 292 D N 4.152 124.522 120.400 -0.050 0.000 2.435 292 D HA -0.026 4.614 4.640 0.000 0.000 0.230 292 D C -0.092 175.885 176.300 -0.537 0.000 1.215 292 D CA 0.058 53.699 54.000 -0.598 0.000 0.947 292 D CB -0.311 40.372 40.800 -0.196 0.000 1.048 292 D HN 0.253 nan 8.370 nan 0.000 0.512 293 N N 2.828 120.975 118.700 -0.923 0.000 3.050 293 N HA 0.203 4.943 4.740 0.000 0.000 0.289 293 N C 0.791 176.015 175.510 -0.477 0.000 1.209 293 N CA 0.459 53.026 53.050 -0.805 0.000 1.154 293 N CB -0.447 37.352 38.487 -1.147 0.000 1.444 293 N HN 0.613 nan 8.380 nan 0.000 0.529 294 G N 0.916 109.529 108.800 -0.312 0.000 2.273 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 294 G C 0.957 175.734 174.900 -0.204 0.000 1.047 294 G CA 0.525 45.505 45.100 -0.202 0.000 0.869 294 G HN 1.119 nan 8.290 nan 0.000 0.502 295 G N -2.402 106.231 108.800 -0.277 0.000 2.195 295 G HA2 -0.044 3.916 3.960 0.000 0.000 0.246 295 G HA3 -0.044 3.916 3.960 0.000 0.000 0.246 295 G C 0.432 175.217 174.900 -0.192 0.000 0.984 295 G CA 0.657 45.667 45.100 -0.150 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.138 115.595 115.700 -0.406 0.000 2.489 296 S HA 0.764 5.234 4.470 0.000 0.000 0.291 296 S C -0.814 173.403 174.600 -0.637 0.000 1.151 296 S CA -0.324 57.682 58.200 -0.324 0.000 1.082 296 S CB 0.869 63.907 63.200 -0.269 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.978 122.820 119.950 -0.180 0.000 2.445 297 F HA 0.436 4.963 4.527 0.000 0.000 0.348 297 F C 0.458 176.192 175.800 -0.110 0.000 1.125 297 F CA -0.860 57.043 58.000 -0.163 0.000 0.983 297 F CB 1.132 40.039 39.000 -0.155 0.000 1.198 297 F HN 0.385 nan 8.300 nan 0.000 0.436 298 N N 1.461 120.153 118.700 -0.013 0.000 2.417 298 N HA 0.490 5.230 4.740 0.000 0.000 0.300 298 N C -0.420 175.153 175.510 0.104 0.000 1.102 298 N CA -0.675 52.388 53.050 0.022 0.000 0.886 298 N CB 2.214 40.676 38.487 -0.043 0.000 1.203 298 N HN 0.568 nan 8.380 nan 0.000 0.496 299 A N 0.666 123.546 122.820 0.100 0.000 3.063 299 A HA 0.456 4.776 4.320 0.000 0.000 0.263 299 A C 1.360 179.052 177.584 0.181 0.000 1.736 299 A CA 0.328 52.445 52.037 0.133 0.000 1.408 299 A CB -1.426 17.632 19.000 0.098 0.000 1.108 299 A HN 0.911 nan 8.150 nan 0.000 0.621 300 G N 1.086 110.055 108.800 0.281 0.000 2.302 300 G HA2 -0.423 3.537 3.960 0.000 0.000 0.263 300 G HA3 -0.423 3.537 3.960 0.000 0.000 0.263 300 G C 1.357 176.338 174.900 0.135 0.000 0.995 300 G CA 1.567 46.822 45.100 0.258 0.000 0.622 300 G HN 1.577 nan 8.290 nan 0.000 0.538 301 T N -0.692 113.923 114.554 0.102 0.000 3.025 301 T HA 0.041 4.391 4.350 0.000 0.000 0.270 301 T C 1.485 176.211 174.700 0.042 0.000 1.126 301 T CA 1.873 64.009 62.100 0.059 0.000 1.105 301 T CB -0.234 68.659 68.868 0.041 0.000 0.884 301 T HN 0.622 nan 8.240 nan 0.000 0.522 302 D N 0.311 120.746 120.400 0.058 0.000 2.368 302 D HA 0.251 4.891 4.640 0.000 0.000 0.218 302 D C 0.170 176.546 176.300 0.126 0.000 1.112 302 D CA -0.498 53.543 54.000 0.067 0.000 0.834 302 D CB -0.285 40.514 40.800 -0.001 0.000 0.953 302 D HN 0.482 nan 8.370 nan 0.000 0.505 303 I N 0.471 121.072 120.570 0.053 0.000 2.545 303 I HA 0.223 4.393 4.170 0.000 0.000 0.292 303 I C 0.599 176.661 176.117 -0.092 0.000 1.040 303 I CA -0.862 60.400 61.300 -0.063 0.000 1.068 303 I CB 2.146 40.051 38.000 -0.159 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.830 122.424 118.700 -0.176 0.000 2.220 304 N HA 0.012 4.752 4.740 0.000 0.000 0.182 304 N C -0.578 174.925 175.510 -0.012 0.000 1.023 304 N CA 1.343 54.328 53.050 -0.108 0.000 0.856 304 N CB 0.284 38.660 38.487 -0.185 0.000 0.997 304 N HN 0.627 nan 8.380 nan 0.000 0.429 305 Y N -1.864 118.363 120.300 -0.122 0.000 2.713 305 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 305 Y C -1.778 173.955 175.900 -0.278 0.000 1.222 305 Y CA -1.464 56.549 58.100 -0.145 0.000 1.061 305 Y CB 0.481 38.895 38.460 -0.075 0.000 1.314 305 Y HN -0.282 nan 8.280 nan 0.000 0.453 306 L N 1.606 122.784 121.223 -0.075 0.000 2.333 306 L HA 0.927 5.267 4.340 0.000 0.000 0.263 306 L C -0.141 176.615 176.870 -0.190 0.000 1.014 306 L CA -0.546 54.010 54.840 -0.474 0.000 0.820 306 L CB 2.217 43.498 42.059 -1.296 0.000 1.352 306 L HN 0.897 nan 8.230 nan 0.000 0.421 307 S N -0.151 115.335 115.700 -0.357 0.000 2.636 307 S HA 0.546 5.016 4.470 0.000 0.000 0.266 307 S C -2.094 172.388 174.600 -0.197 0.000 1.147 307 S CA -0.635 57.534 58.200 -0.051 0.000 0.815 307 S CB 1.531 64.728 63.200 -0.005 0.000 1.119 307 S HN 0.577 nan 8.310 nan 0.000 0.470 308 Q N 1.242 121.038 119.800 -0.007 0.000 2.330 308 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 308 Q C -0.947 175.044 176.000 -0.015 0.000 1.022 308 Q CA -0.584 55.236 55.803 0.028 0.000 0.796 308 Q CB 2.252 31.056 28.738 0.111 0.000 1.271 308 Q HN 0.551 nan 8.270 nan 0.000 0.450 309 R N 1.108 121.596 120.500 -0.020 0.000 2.686 309 R HA 0.554 4.894 4.340 0.000 0.000 0.283 309 R C -0.850 175.400 176.300 -0.083 0.000 0.978 309 R CA -0.227 55.837 56.100 -0.059 0.000 0.897 309 R CB 1.702 31.964 30.300 -0.063 0.000 1.192 309 R HN 0.744 nan 8.270 nan 0.000 0.457 310 T N -0.064 114.420 114.554 -0.116 0.000 2.948 310 T HA 0.519 4.869 4.350 0.000 0.000 0.285 310 T C 0.434 175.048 174.700 -0.143 0.000 1.019 310 T CA -0.670 61.355 62.100 -0.125 0.000 1.013 310 T CB 1.607 70.380 68.868 -0.159 0.000 1.117 310 T HN 0.625 nan 8.240 nan 0.000 0.533 311 A N 1.994 124.743 122.820 -0.119 0.000 3.092 311 A HA 0.276 4.596 4.320 0.000 0.000 0.278 311 A C 0.507 178.036 177.584 -0.092 0.000 1.956 311 A CA -0.354 51.592 52.037 -0.152 0.000 1.501 311 A CB -1.614 17.337 19.000 -0.083 0.000 0.977 311 A HN 0.713 nan 8.150 nan 0.000 0.607 312 N N -0.391 118.260 118.700 -0.080 0.000 2.036 312 N HA 0.152 4.892 4.740 0.000 0.000 0.224 312 N C -0.253 175.421 175.510 0.273 0.000 1.381 312 N CA -0.086 53.017 53.050 0.089 0.000 0.746 312 N CB 0.048 38.586 38.487 0.086 0.000 1.213 312 N HN 0.400 nan 8.380 nan 0.000 0.524 313 F N -0.773 119.163 119.950 -0.024 0.000 2.628 313 F HA -0.220 4.307 4.527 0.000 0.000 0.319 313 F C 0.352 176.130 175.800 -0.037 0.000 0.645 313 F CA 0.206 58.190 58.000 -0.027 0.000 1.499 313 F CB -1.844 37.143 39.000 -0.023 0.000 1.900 313 F HN -0.048 nan 8.300 nan 0.000 0.308 314 S N 1.230 116.976 115.700 0.077 0.000 2.430 314 S HA 0.312 4.782 4.470 0.000 0.000 0.289 314 S C -0.069 174.518 174.600 -0.021 0.000 1.143 314 S CA -0.615 57.600 58.200 0.025 0.000 1.067 314 S CB 0.460 63.664 63.200 0.006 0.000 0.964 314 S HN 0.174 nan 8.310 nan 0.000 0.485 315 D N 3.383 123.768 120.400 -0.024 0.000 2.264 315 D HA 0.150 4.790 4.640 0.000 0.000 0.250 315 D C 1.120 177.392 176.300 -0.047 0.000 1.113 315 D CA -0.010 53.965 54.000 -0.042 0.000 0.871 315 D CB 1.764 42.531 40.800 -0.055 0.000 1.167 315 D HN 0.712 nan 8.370 nan 0.000 0.447 316 T N -0.451 114.072 114.554 -0.051 0.000 3.065 316 T HA 0.004 4.354 4.350 0.000 0.000 0.252 316 T C 0.977 175.654 174.700 -0.038 0.000 1.099 316 T CA -0.122 61.945 62.100 -0.055 0.000 1.063 316 T CB 0.171 68.990 68.868 -0.081 0.000 0.948 316 T HN 0.591 nan 8.240 nan 0.000 0.506 317 R N 0.275 120.767 120.500 -0.013 0.000 2.714 317 R HA 0.310 4.650 4.340 0.000 0.000 0.214 317 R C -0.868 175.485 176.300 0.089 0.000 1.474 317 R CA -0.647 55.459 56.100 0.010 0.000 1.435 317 R CB -0.315 29.963 30.300 -0.038 0.000 1.517 317 R HN 0.084 nan 8.270 nan 0.000 0.748 318 K N 2.983 123.395 120.400 0.020 0.000 2.292 318 K HA 0.279 4.599 4.320 0.000 0.000 0.290 318 K C -0.945 175.669 176.600 0.024 0.000 1.083 318 K CA -0.167 56.109 56.287 -0.018 0.000 0.918 318 K CB 0.432 32.817 32.500 -0.192 0.000 1.089 318 K HN 0.447 nan 8.250 nan 0.000 0.473 319 L N 3.383 124.713 121.223 0.178 0.000 2.370 319 L HA 0.354 4.694 4.340 0.000 0.000 0.266 319 L C -0.289 176.718 176.870 0.229 0.000 1.002 319 L CA -1.384 53.582 54.840 0.210 0.000 0.818 319 L CB 1.924 44.169 42.059 0.310 0.000 1.325 319 L HN 0.715 nan 8.230 nan 0.000 0.418 320 D N 0.710 121.216 120.400 0.176 0.000 2.368 320 D HA 0.127 4.767 4.640 0.000 0.000 0.240 320 D C -2.097 174.314 176.300 0.184 0.000 1.169 320 D CA -1.143 52.952 54.000 0.160 0.000 0.906 320 D CB 0.626 41.499 40.800 0.122 0.000 1.187 320 D HN 0.208 nan 8.370 nan 0.000 0.435 321 P HA -0.196 nan 4.420 nan 0.000 0.216 321 P C 1.006 178.470 177.300 0.273 0.000 1.153 321 P CA 1.499 64.696 63.100 0.162 0.000 0.858 321 P CB 0.112 31.870 31.700 0.097 0.000 0.789 322 K N -1.212 119.312 120.400 0.206 0.000 2.097 322 K HA -0.047 4.273 4.320 0.000 0.000 0.205 322 K C 1.914 178.635 176.600 0.201 0.000 1.050 322 K CA 1.537 57.941 56.287 0.195 0.000 0.938 322 K CB -0.624 31.957 32.500 0.136 0.000 0.718 322 K HN 0.164 nan 8.250 nan 0.000 0.442 323 T N 0.476 115.146 114.554 0.194 0.000 2.904 323 T HA -0.143 4.207 4.350 0.000 0.000 0.267 323 T C 1.184 176.008 174.700 0.207 0.000 1.059 323 T CA 0.602 62.800 62.100 0.163 0.000 1.137 323 T CB -0.133 68.812 68.868 0.129 0.000 0.879 323 T HN 0.427 nan 8.240 nan 0.000 0.467 324 W N 2.277 123.644 121.300 0.112 0.000 2.355 324 W HA -0.091 4.569 4.660 0.000 0.000 0.309 324 W C 2.470 179.107 176.519 0.197 0.000 1.206 324 W CA 1.300 58.732 57.345 0.145 0.000 1.284 324 W CB -0.642 28.908 29.460 0.150 0.000 1.145 324 W HN 0.293 nan 8.180 nan 0.000 0.502 325 A N 0.941 124.057 122.820 0.493 0.000 1.933 325 A HA -0.088 4.232 4.320 0.000 0.000 0.218 325 A C 2.199 179.905 177.584 0.204 0.000 1.175 325 A CA 2.688 54.951 52.037 0.377 0.000 0.628 325 A CB -1.254 17.941 19.000 0.324 0.000 0.814 325 A HN 0.306 nan 8.150 nan 0.000 0.444 326 A N -0.832 122.079 122.820 0.152 0.000 1.908 326 A HA -0.211 4.109 4.320 0.000 0.000 0.218 326 A C 2.094 179.708 177.584 0.051 0.000 1.181 326 A CA 1.742 53.831 52.037 0.086 0.000 0.627 326 A CB -0.483 18.559 19.000 0.070 0.000 0.818 326 A HN 0.513 nan 8.150 nan 0.000 0.445 327 Q N -0.533 119.273 119.800 0.010 0.000 2.124 327 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 327 Q C 2.116 178.132 176.000 0.027 0.000 0.977 327 Q CA 1.984 57.763 55.803 -0.040 0.000 0.850 327 Q CB -1.220 27.405 28.738 -0.188 0.000 0.901 327 Q HN 0.647 nan 8.270 nan 0.000 0.429 328 T N 1.049 115.658 114.554 0.092 0.000 2.821 328 T HA -0.054 4.296 4.350 0.000 0.000 0.267 328 T C 1.809 176.573 174.700 0.106 0.000 1.046 328 T CA 0.723 62.950 62.100 0.212 0.000 1.139 328 T CB -0.037 69.057 68.868 0.376 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.699 121.241 120.500 0.070 0.000 2.152 329 R HA 0.037 4.377 4.340 0.000 0.000 0.232 329 R C 2.443 178.748 176.300 0.009 0.000 1.117 329 R CA 0.747 56.858 56.100 0.020 0.000 0.981 329 R CB -0.048 30.268 30.300 0.028 0.000 0.870 329 R HN 0.211 nan 8.270 nan 0.000 0.451 330 R N 0.133 120.648 120.500 0.026 0.000 2.189 330 R HA 0.023 4.363 4.340 0.000 0.000 0.218 330 R C 1.890 178.206 176.300 0.026 0.000 1.074 330 R CA 0.709 56.821 56.100 0.020 0.000 0.991 330 R CB 0.027 30.339 30.300 0.020 0.000 0.883 330 R HN 0.163 nan 8.270 nan 0.000 0.457 331 R N 0.515 121.045 120.500 0.050 0.000 2.105 331 R HA 0.138 4.478 4.340 0.000 0.000 0.214 331 R C 2.051 178.344 176.300 -0.012 0.000 1.091 331 R CA 0.842 56.982 56.100 0.066 0.000 1.007 331 R CB -0.040 30.378 30.300 0.197 0.000 0.912 331 R HN 0.312 nan 8.270 nan 0.000 0.450 332 I N -3.772 116.749 120.570 -0.081 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.484 176.511 176.117 -0.150 0.000 1.473 332 I CA 0.101 61.297 61.300 -0.172 0.000 1.124 332 I CB 0.837 38.602 38.000 -0.392 0.000 1.129 332 I HN -0.026 nan 8.210 nan 0.000 0.428 333 A N 0.243 123.008 122.820 -0.092 0.000 2.861 333 A HA -0.222 4.098 4.320 0.000 0.000 0.261 333 A C 0.650 178.187 177.584 -0.078 0.000 1.351 333 A CA 1.707 53.702 52.037 -0.070 0.000 0.904 333 A CB -2.287 16.674 19.000 -0.064 0.000 1.076 333 A HN 0.804 nan 8.150 nan 0.000 0.729 334 T N -1.889 112.599 114.554 -0.110 0.000 2.654 334 T HA 0.497 4.847 4.350 0.000 0.000 0.303 334 T C -2.138 172.483 174.700 -0.132 0.000 1.656 334 T CA 0.135 62.173 62.100 -0.102 0.000 0.971 334 T CB 0.937 69.737 68.868 -0.114 0.000 1.811 334 T HN 0.286 nan 8.240 nan 0.000 0.483 335 D N 0.562 120.904 120.400 -0.096 0.000 2.217 335 D HA 0.515 5.155 4.640 0.000 0.000 0.248 335 D C -0.290 175.923 176.300 -0.145 0.000 1.008 335 D CA -0.133 53.831 54.000 -0.061 0.000 0.914 335 D CB 0.828 41.647 40.800 0.030 0.000 1.182 335 D HN 0.338 nan 8.370 nan 0.000 0.451 336 F N 0.584 120.476 119.950 -0.096 0.000 2.435 336 F HA 0.217 4.744 4.527 0.000 0.000 0.316 336 F C -1.337 174.368 175.800 -0.158 0.000 1.220 336 F CA -1.254 56.613 58.000 -0.222 0.000 1.241 336 F CB 0.055 38.817 39.000 -0.397 0.000 1.234 336 F HN 0.061 nan 8.300 nan 0.000 0.569 337 P HA -0.010 nan 4.420 nan 0.000 0.270 337 P C -1.155 176.181 177.300 0.061 0.000 1.227 337 P CA -0.256 62.914 63.100 0.118 0.000 0.788 337 P CB 0.333 32.202 31.700 0.282 0.000 0.926 338 K N 1.178 121.620 120.400 0.070 0.000 2.530 338 K HA 0.106 4.426 4.320 0.000 0.000 0.280 338 K C 1.299 177.960 176.600 0.102 0.000 1.004 338 K CA 1.289 57.617 56.287 0.069 0.000 1.071 338 K CB -0.765 31.794 32.500 0.098 0.000 0.876 338 K HN 0.861 nan 8.250 nan 0.000 0.487 339 G N 1.186 109.992 108.800 0.011 0.000 2.179 339 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 339 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 339 G C 0.032 174.847 174.900 -0.141 0.000 0.977 339 G CA 0.074 45.224 45.100 0.083 0.000 0.641 339 G HN 0.431 nan 8.290 nan 0.000 0.533 340 V N 1.044 120.728 119.914 -0.384 0.000 2.370 340 V HA 0.646 4.766 4.120 0.000 0.000 0.279 340 V C -0.270 175.440 176.094 -0.640 0.000 1.029 340 V CA -0.769 61.303 62.300 -0.380 0.000 0.870 340 V CB 0.815 32.413 31.823 -0.375 0.000 0.984 340 V HN 0.255 nan 8.190 nan 0.000 0.451 341 Y N 4.181 124.519 120.300 0.064 0.000 2.393 341 Y HA 0.617 5.167 4.550 0.000 0.000 0.341 341 Y C -0.503 175.570 175.900 0.288 0.000 0.988 341 Y CA -0.777 57.460 58.100 0.227 0.000 1.078 341 Y CB 1.832 40.348 38.460 0.094 0.000 1.203 341 Y HN 0.633 nan 8.280 nan 0.000 0.453 342 Y N 2.248 122.845 120.300 0.495 0.000 2.468 342 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 342 Y C -1.195 175.021 175.900 0.528 0.000 1.021 342 Y CA -1.833 56.460 58.100 0.321 0.000 1.079 342 Y CB 1.732 40.293 38.460 0.170 0.000 1.226 342 Y HN 0.800 nan 8.280 nan 0.000 0.460 343 C N 6.593 125.665 119.300 -0.380 0.000 2.505 343 C HA 0.363 4.823 4.460 0.000 0.000 0.342 343 C C -1.316 173.300 174.990 -0.623 0.000 1.121 343 C CA -0.715 58.135 59.018 -0.280 0.000 1.306 343 C CB -0.050 27.910 27.740 0.367 0.000 1.897 343 C HN 0.888 nan 8.230 nan 0.000 0.446 344 D N 3.902 123.999 120.400 -0.505 0.000 2.280 344 D HA 0.302 4.942 4.640 0.000 0.000 0.243 344 D C 0.100 176.369 176.300 -0.053 0.000 1.129 344 D CA 0.317 54.188 54.000 -0.214 0.000 0.848 344 D CB 0.765 41.568 40.800 0.006 0.000 1.107 344 D HN 0.712 nan 8.370 nan 0.000 0.471 345 N N 3.412 122.125 118.700 0.021 0.000 2.377 345 N HA 0.094 4.834 4.740 0.000 0.000 0.259 345 N C 1.101 176.647 175.510 0.059 0.000 1.332 345 N CA -0.162 52.916 53.050 0.046 0.000 0.877 345 N CB 0.702 39.230 38.487 0.069 0.000 1.299 345 N HN 0.357 nan 8.380 nan 0.000 0.501 346 R N 0.530 121.072 120.500 0.069 0.000 2.073 346 R HA -0.066 4.274 4.340 0.000 0.000 0.234 346 R C 0.724 177.041 176.300 0.029 0.000 1.134 346 R CA 1.283 57.417 56.100 0.056 0.000 0.952 346 R CB 0.063 30.438 30.300 0.125 0.000 0.850 346 R HN 0.069 nan 8.270 nan 0.000 0.433 347 D N 0.231 120.657 120.400 0.043 0.000 2.224 347 D HA -0.028 4.612 4.640 0.000 0.000 0.205 347 D C 0.132 176.455 176.300 0.038 0.000 0.965 347 D CA 1.248 55.270 54.000 0.036 0.000 0.852 347 D CB 0.244 41.067 40.800 0.037 0.000 0.947 347 D HN 0.103 nan 8.370 nan 0.000 0.494 348 K N 0.646 121.076 120.400 0.051 0.000 2.827 348 K HA 0.279 4.599 4.320 0.000 0.000 0.186 348 K C -2.746 173.917 176.600 0.105 0.000 1.093 348 K CA -1.450 54.885 56.287 0.080 0.000 0.993 348 K CB 2.388 34.941 32.500 0.088 0.000 1.199 348 K HN -0.109 nan 8.250 nan 0.000 0.598 349 P HA -0.059 nan 4.420 nan 0.000 0.265 349 P C -0.076 177.349 177.300 0.209 0.000 1.187 349 P CA -0.117 63.053 63.100 0.118 0.000 0.766 349 P CB 0.451 32.190 31.700 0.066 0.000 0.820 350 I N 3.731 124.418 120.570 0.194 0.000 2.598 350 I HA -0.019 4.151 4.170 0.000 0.000 0.284 350 I C -0.004 176.334 176.117 0.369 0.000 1.140 350 I CA 0.361 61.771 61.300 0.184 0.000 1.420 350 I CB -1.072 36.726 38.000 -0.336 0.000 1.387 350 I HN 0.417 nan 8.210 nan 0.000 0.553 351 Y N 6.539 126.941 120.300 0.170 0.000 2.359 351 Y HA 0.217 4.767 4.550 0.000 0.000 0.336 351 Y C 0.320 176.145 175.900 -0.125 0.000 1.098 351 Y CA -1.334 56.775 58.100 0.014 0.000 1.272 351 Y CB 0.876 39.289 38.460 -0.079 0.000 1.112 351 Y HN 0.708 nan 8.280 nan 0.000 0.481 352 T N 2.359 116.813 114.554 -0.165 0.000 2.903 352 T HA 0.376 4.726 4.350 0.000 0.000 0.314 352 T C 0.848 175.209 174.700 -0.564 0.000 1.078 352 T CA 0.601 62.570 62.100 -0.218 0.000 1.114 352 T CB 0.825 69.638 68.868 -0.092 0.000 0.987 352 T HN 0.945 nan 8.240 nan 0.000 0.548 353 L N -1.100 119.880 121.223 -0.405 0.000 3.294 353 L HA -0.181 4.159 4.340 0.000 0.000 0.437 353 L C 1.614 178.245 176.870 -0.398 0.000 0.749 353 L CA 1.223 55.823 54.840 -0.400 0.000 2.510 353 L CB -1.499 40.248 42.059 -0.521 0.000 1.159 353 L HN 0.834 nan 8.230 nan 0.000 0.602 354 Q N 0.371 119.854 119.800 -0.527 0.000 2.391 354 Q HA 0.070 4.410 4.340 0.000 0.000 0.243 354 Q C -0.187 175.565 176.000 -0.413 0.000 0.874 354 Q CA 0.853 56.353 55.803 -0.505 0.000 0.950 354 Q CB 0.903 29.224 28.738 -0.695 0.000 1.103 354 Q HN 0.636 nan 8.270 nan 0.000 0.544 355 Y N -2.324 117.941 120.300 -0.058 0.000 2.988 355 Y HA 0.547 5.097 4.550 0.000 0.000 0.241 355 Y C -0.046 175.819 175.900 -0.057 0.000 0.904 355 Y CA -0.927 57.148 58.100 -0.042 0.000 1.146 355 Y CB -0.421 38.027 38.460 -0.020 0.000 1.178 355 Y HN 0.157 nan 8.280 nan 0.000 0.584 356 G N 1.762 110.625 108.800 0.105 0.000 2.907 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 356 G C -0.337 174.599 174.900 0.060 0.000 1.448 356 G CA -0.254 44.874 45.100 0.047 0.000 0.911 356 G HN 0.650 nan 8.290 nan 0.000 0.553 357 N N -0.857 117.844 118.700 0.002 0.000 2.454 357 N HA 0.329 5.069 4.740 0.000 0.000 0.254 357 N C 0.243 175.760 175.510 0.013 0.000 1.228 357 N CA 0.263 53.312 53.050 -0.001 0.000 0.900 357 N CB 1.399 39.860 38.487 -0.044 0.000 1.089 357 N HN 0.585 nan 8.380 nan 0.000 0.449 358 V N -0.240 119.713 119.914 0.065 0.000 2.864 358 V HA 0.826 4.946 4.120 0.000 0.000 0.314 358 V C 0.600 176.826 176.094 0.220 0.000 1.073 358 V CA -0.870 61.479 62.300 0.082 0.000 0.956 358 V CB 2.118 33.959 31.823 0.029 0.000 1.023 358 V HN 0.811 nan 8.190 nan 0.000 0.435 359 G N 0.815 109.729 108.800 0.189 0.000 2.612 359 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 359 G C -1.956 173.078 174.900 0.222 0.000 1.336 359 G CA -0.587 44.603 45.100 0.150 0.000 0.953 359 G HN 0.480 nan 8.290 nan 0.000 0.482 360 F N 1.929 121.864 119.950 -0.025 0.000 2.408 360 F HA 0.655 5.182 4.527 0.000 0.000 0.344 360 F C -0.243 175.533 175.800 -0.040 0.000 1.112 360 F CA -0.474 57.548 58.000 0.036 0.000 1.096 360 F CB 1.677 40.647 39.000 -0.050 0.000 1.129 360 F HN 0.282 nan 8.300 nan 0.000 0.486 361 V N 6.447 126.064 119.914 -0.495 0.000 2.555 361 V HA 0.600 4.720 4.120 0.000 0.000 0.302 361 V C -0.869 175.002 176.094 -0.372 0.000 1.038 361 V CA -0.867 61.265 62.300 -0.281 0.000 0.887 361 V CB 1.679 33.421 31.823 -0.136 0.000 0.991 361 V HN 0.574 nan 8.190 nan 0.000 0.434 362 V N 3.735 123.535 119.914 -0.190 0.000 2.525 362 V HA 0.467 4.587 4.120 0.000 0.000 0.299 362 V C -0.414 175.483 176.094 -0.328 0.000 1.034 362 V CA -0.655 61.462 62.300 -0.305 0.000 0.863 362 V CB 2.018 33.664 31.823 -0.295 0.000 0.999 362 V HN 0.886 nan 8.190 nan 0.000 0.423 363 N N 6.720 125.088 118.700 -0.554 0.000 2.546 363 N HA 0.378 5.118 4.740 0.000 0.000 0.238 363 N C -2.779 172.447 175.510 -0.474 0.000 0.984 363 N CA -1.643 51.054 53.050 -0.590 0.000 0.935 363 N CB 2.541 40.337 38.487 -1.152 0.000 1.122 363 N HN 0.343 nan 8.380 nan 0.000 0.510 364 P HA 0.150 nan 4.420 nan 0.000 0.279 364 P C 0.160 177.392 177.300 -0.114 0.000 1.239 364 P CA -0.184 62.790 63.100 -0.209 0.000 0.789 364 P CB 2.004 33.577 31.700 -0.212 0.000 0.933 365 K N 1.638 122.010 120.400 -0.046 0.000 2.211 365 K HA 0.085 4.405 4.320 0.000 0.000 0.201 365 K C -0.116 176.481 176.600 -0.006 0.000 1.052 365 K CA 0.897 57.166 56.287 -0.030 0.000 0.973 365 K CB 0.332 32.823 32.500 -0.015 0.000 0.766 365 K HN 0.427 nan 8.250 nan 0.000 0.466 366 T N 0.585 115.156 114.554 0.027 0.000 2.916 366 T HA 0.409 4.759 4.350 0.000 0.000 0.298 366 T C -1.538 173.191 174.700 0.049 0.000 1.031 366 T CA -0.706 61.401 62.100 0.012 0.000 0.993 366 T CB 2.343 71.200 68.868 -0.018 0.000 1.045 366 T HN -0.190 nan 8.240 nan 0.000 0.454 367 V N 4.124 124.047 119.914 0.015 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.354 175.720 176.094 -0.033 0.000 1.017 367 V CA -1.113 61.203 62.300 0.027 0.000 0.844 367 V CB 1.503 33.334 31.823 0.014 0.000 1.011 367 V HN 0.774 nan 8.190 nan 0.000 0.429 368 N N 2.346 120.999 118.700 -0.078 0.000 2.379 368 N HA 0.232 4.972 4.740 0.000 0.000 0.260 368 N C 0.025 175.493 175.510 -0.070 0.000 1.254 368 N CA -0.491 52.506 53.050 -0.089 0.000 0.958 368 N CB 0.755 39.159 38.487 -0.137 0.000 1.208 368 N HN 0.779 nan 8.380 nan 0.000 0.532 369 Q N 0.569 120.332 119.800 -0.061 0.000 2.337 369 Q HA -0.015 4.325 4.340 0.000 0.000 0.270 369 Q C -0.498 175.470 176.000 -0.053 0.000 1.002 369 Q CA 0.120 55.896 55.803 -0.046 0.000 0.888 369 Q CB 0.166 28.883 28.738 -0.036 0.000 1.222 369 Q HN 0.437 nan 8.270 nan 0.000 0.400 370 N N 0.325 119.002 118.700 -0.039 0.000 2.776 370 N HA -0.185 4.555 4.740 0.000 0.000 0.249 370 N C -1.243 174.237 175.510 -0.050 0.000 1.111 370 N CA 0.955 53.984 53.050 -0.035 0.000 0.711 370 N CB -1.664 36.804 38.487 -0.032 0.000 1.065 370 N HN 0.638 nan 8.380 nan 0.000 0.556 371 A N 0.811 123.602 122.820 -0.050 0.000 2.371 371 A HA 0.667 4.987 4.320 0.000 0.000 0.257 371 A C 0.873 178.446 177.584 -0.018 0.000 1.089 371 A CA 0.186 52.208 52.037 -0.026 0.000 0.794 371 A CB 0.625 19.649 19.000 0.040 0.000 1.029 371 A HN 0.463 nan 8.150 nan 0.000 0.488 372 R N 0.786 121.303 120.500 0.028 0.000 2.690 372 R HA 0.605 4.945 4.340 0.000 0.000 0.269 372 R C -2.132 174.196 176.300 0.047 0.000 1.037 372 R CA -0.927 55.166 56.100 -0.012 0.000 0.877 372 R CB 0.869 31.185 30.300 0.027 0.000 1.255 372 R HN 0.455 nan 8.270 nan 0.000 0.467 373 L N 2.630 123.860 121.223 0.012 0.000 2.296 373 L HA 0.477 4.817 4.340 0.000 0.000 0.286 373 L C -0.646 176.292 176.870 0.113 0.000 1.023 373 L CA -1.032 53.847 54.840 0.065 0.000 0.812 373 L CB 1.656 43.752 42.059 0.060 0.000 1.223 373 L HN 0.445 nan 8.230 nan 0.000 0.421 374 L N 4.834 126.142 121.223 0.142 0.000 2.257 374 L HA 0.420 4.760 4.340 0.000 0.000 0.290 374 L C -0.197 176.742 176.870 0.115 0.000 1.044 374 L CA -0.318 54.640 54.840 0.196 0.000 0.810 374 L CB 1.109 43.363 42.059 0.324 0.000 1.193 374 L HN 0.487 nan 8.230 nan 0.000 0.425 375 M N 2.859 122.447 119.600 -0.020 0.000 2.209 375 M HA 0.454 4.934 4.480 0.000 0.000 0.355 375 M C 0.335 176.340 176.300 -0.491 0.000 1.171 375 M CA -0.335 54.773 55.300 -0.320 0.000 1.069 375 M CB 1.343 33.701 32.600 -0.403 0.000 1.622 375 M HN 0.559 nan 8.290 nan 0.000 0.459 376 G N 3.525 111.908 108.800 -0.694 0.000 2.544 376 G HA2 0.680 4.640 3.960 0.000 0.000 0.313 376 G HA3 0.680 4.640 3.960 0.000 0.000 0.313 376 G C -1.781 172.739 174.900 -0.632 0.000 1.316 376 G CA -0.251 44.241 45.100 -1.013 0.000 0.944 376 G HN 0.597 nan 8.290 nan 0.000 0.489 377 Y N 0.225 120.577 120.300 0.086 0.000 2.485 377 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 377 Y C 0.294 176.448 175.900 0.424 0.000 0.998 377 Y CA -0.935 57.400 58.100 0.392 0.000 1.059 377 Y CB 2.812 41.627 38.460 0.593 0.000 1.234 377 Y HN 0.488 nan 8.280 nan 0.000 0.461 378 E N 2.741 123.273 120.200 0.554 0.000 2.191 378 E HA 0.424 4.774 4.350 0.000 0.000 0.263 378 E C -1.875 174.885 176.600 0.266 0.000 0.881 378 E CA -0.673 55.890 56.400 0.273 0.000 0.757 378 E CB 1.263 31.149 29.700 0.311 0.000 1.147 378 E HN 0.585 nan 8.360 nan 0.000 0.414 379 Y N 1.737 122.038 120.300 0.002 0.000 2.670 379 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 379 Y C -1.882 173.972 175.900 -0.077 0.000 1.185 379 Y CA -1.466 56.538 58.100 -0.160 0.000 1.053 379 Y CB 1.016 39.229 38.460 -0.412 0.000 1.298 379 Y HN 0.284 nan 8.280 nan 0.000 0.459 380 F N 0.824 120.871 119.950 0.163 0.000 2.480 380 F HA 0.713 5.240 4.527 0.000 0.000 0.329 380 F C 0.276 176.136 175.800 0.101 0.000 1.091 380 F CA -0.884 57.159 58.000 0.072 0.000 0.972 380 F CB 2.517 41.505 39.000 -0.019 0.000 1.150 380 F HN 0.759 nan 8.300 nan 0.000 0.467 381 T N 0.751 115.454 114.554 0.249 0.000 2.821 381 T HA 0.324 4.674 4.350 0.000 0.000 0.306 381 T C -1.215 173.533 174.700 0.080 0.000 1.313 381 T CA -0.746 61.452 62.100 0.163 0.000 1.012 381 T CB 1.454 70.403 68.868 0.133 0.000 1.298 381 T HN 0.644 nan 8.240 nan 0.000 0.502 382 S N 2.362 118.137 115.700 0.125 0.000 2.537 382 S HA 0.591 5.061 4.470 0.000 0.000 0.275 382 S C -0.317 174.324 174.600 0.069 0.000 1.272 382 S CA -0.739 57.506 58.200 0.075 0.000 1.050 382 S CB 0.493 63.743 63.200 0.084 0.000 0.961 382 S HN 0.670 nan 8.310 nan 0.000 0.496 383 R N 2.590 123.111 120.500 0.035 0.000 2.272 383 R HA 0.331 4.671 4.340 0.000 0.000 0.323 383 R C 0.038 176.356 176.300 0.030 0.000 1.002 383 R CA -0.387 55.732 56.100 0.031 0.000 0.900 383 R CB 1.066 31.375 30.300 0.015 0.000 1.151 383 R HN 0.690 nan 8.270 nan 0.000 0.507 384 T N 0.000 114.575 114.554 0.035 0.000 3.816 384 T HA 0.000 4.350 4.350 0.000 0.000 0.228 384 T CA 0.000 62.117 62.100 0.029 0.000 1.349 384 T CB 0.000 68.885 68.868 0.029 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658