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 1k66_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVGNATQPLL VVEDSDEDFS TFQRLLQREG VVNPIYRCIT GDQALDFLYQ DATA SEQUENCE TGSYCNPDIA PRPAVILLDL NLPGTDGREV LQEIKQDEVL KKIPVVIMTT DATA SEQUENCE SSNPKDIEIC YSYSISSYIV KPLEIDRLTE TVQTFIKYWL DIVVLPEMG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 V N -0.896 119.019 119.914 0.002 0.000 2.971 2 V HA 1.012 5.131 4.120 -0.001 0.000 0.309 2 V C 0.396 176.498 176.094 0.014 0.000 1.130 2 V CA 0.433 62.737 62.300 0.006 0.000 0.964 2 V CB 0.886 32.714 31.823 0.008 0.000 1.029 2 V HN 3.065 nan 8.190 nan 0.000 0.427 3 G N 2.014 110.824 108.800 0.017 0.000 2.582 3 G HA2 0.002 3.962 3.960 -0.001 0.000 0.222 3 G HA3 0.002 3.962 3.960 -0.001 0.000 0.222 3 G C -0.998 173.917 174.900 0.025 0.000 1.311 3 G CA -0.009 45.107 45.100 0.027 0.000 0.915 3 G HN 1.618 nan 8.290 nan 0.000 0.528 4 N N 0.142 118.863 118.700 0.036 0.000 2.410 4 N HA 0.596 5.335 4.740 -0.001 0.000 0.287 4 N C 0.958 176.495 175.510 0.045 0.000 1.044 4 N CA 0.424 53.495 53.050 0.035 0.000 0.881 4 N CB 1.706 40.214 38.487 0.036 0.000 1.405 4 N HN 1.360 nan 8.380 nan 0.000 0.490 5 A N 2.000 124.844 122.820 0.040 0.000 2.172 5 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 5 A C 1.476 179.098 177.584 0.063 0.000 1.154 5 A CA 1.841 53.905 52.037 0.046 0.000 0.701 5 A CB -0.484 18.537 19.000 0.036 0.000 0.789 5 A HN 0.746 nan 8.150 nan 0.000 0.465 6 T N -3.276 111.314 114.554 0.060 0.000 3.105 6 T HA 0.241 4.591 4.350 -0.001 0.000 0.253 6 T C 0.385 175.132 174.700 0.078 0.000 1.047 6 T CA -0.129 62.011 62.100 0.067 0.000 0.944 6 T CB -0.060 68.837 68.868 0.049 0.000 1.016 6 T HN 0.455 nan 8.240 nan 0.000 0.544 7 Q N 2.346 122.196 119.800 0.083 0.000 2.571 7 Q HA 0.352 4.692 4.340 -0.001 0.000 0.243 7 Q C -2.884 173.189 176.000 0.122 0.000 1.055 7 Q CA -2.197 53.660 55.803 0.090 0.000 0.815 7 Q CB 1.625 30.407 28.738 0.074 0.000 1.151 7 Q HN 0.288 nan 8.270 nan 0.000 0.519 8 P HA 0.007 nan 4.420 nan 0.000 0.271 8 P C -1.075 176.336 177.300 0.186 0.000 1.218 8 P CA -0.433 62.811 63.100 0.239 0.000 0.780 8 P CB 0.566 32.491 31.700 0.375 0.000 0.901 9 L N 4.043 125.383 121.223 0.195 0.000 2.305 9 L HA 0.520 4.860 4.340 -0.001 0.000 0.284 9 L C -1.339 175.609 176.870 0.129 0.000 1.013 9 L CA -0.782 54.150 54.840 0.152 0.000 0.819 9 L CB 0.990 43.169 42.059 0.199 0.000 1.227 9 L HN 0.125 nan 8.230 nan 0.000 0.417 10 L N 6.561 127.801 121.223 0.028 0.000 2.264 10 L HA 0.622 4.962 4.340 -0.001 0.000 0.289 10 L C -1.037 175.768 176.870 -0.108 0.000 1.044 10 L CA -0.067 54.716 54.840 -0.095 0.000 0.807 10 L CB 1.491 43.425 42.059 -0.209 0.000 1.192 10 L HN 0.439 nan 8.230 nan 0.000 0.425 11 V N 6.234 126.083 119.914 -0.107 0.000 2.357 11 V HA 0.369 4.489 4.120 -0.001 0.000 0.284 11 V C -0.312 175.668 176.094 -0.189 0.000 1.018 11 V CA -0.699 61.526 62.300 -0.124 0.000 0.841 11 V CB 1.601 33.446 31.823 0.038 0.000 0.991 11 V HN 0.498 nan 8.190 nan 0.000 0.437 12 V N 4.466 124.259 119.914 -0.202 0.000 2.288 12 V HA 0.556 4.675 4.120 -0.001 0.000 0.266 12 V C -0.167 175.824 176.094 -0.172 0.000 1.048 12 V CA -0.235 61.948 62.300 -0.195 0.000 0.842 12 V CB 0.828 32.544 31.823 -0.180 0.000 1.064 12 V HN 0.965 nan 8.190 nan 0.000 0.472 13 E N 3.324 123.427 120.200 -0.161 0.000 2.287 13 E HA 0.281 4.630 4.350 -0.001 0.000 0.274 13 E C 0.203 176.740 176.600 -0.105 0.000 0.896 13 E CA -0.474 55.856 56.400 -0.116 0.000 0.788 13 E CB 1.690 31.353 29.700 -0.061 0.000 1.244 13 E HN 0.555 nan 8.360 nan 0.000 0.408 14 D N 2.202 122.555 120.400 -0.078 0.000 2.354 14 D HA -0.025 4.615 4.640 -0.001 0.000 0.209 14 D C 0.163 176.443 176.300 -0.032 0.000 1.015 14 D CA -0.074 53.888 54.000 -0.064 0.000 0.867 14 D CB 0.336 41.104 40.800 -0.053 0.000 0.933 14 D HN 0.183 nan 8.370 nan 0.000 0.520 15 S N 0.783 116.475 115.700 -0.012 0.000 2.430 15 S HA 0.044 4.514 4.470 -0.001 0.000 0.282 15 S C 0.679 175.315 174.600 0.060 0.000 1.186 15 S CA -0.540 57.668 58.200 0.014 0.000 1.060 15 S CB 0.856 64.061 63.200 0.007 0.000 0.966 15 S HN -0.063 nan 8.310 nan 0.000 0.501 16 D N 4.396 124.829 120.400 0.055 0.000 2.117 16 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 16 D C 1.701 178.069 176.300 0.113 0.000 0.987 16 D CA 1.463 55.522 54.000 0.098 0.000 0.829 16 D CB 0.048 40.885 40.800 0.062 0.000 0.961 16 D HN 0.773 nan 8.370 nan 0.000 0.460 17 E N 0.462 120.700 120.200 0.064 0.000 2.031 17 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 17 E C 1.635 178.260 176.600 0.042 0.000 0.994 17 E CA 0.941 57.367 56.400 0.043 0.000 0.800 17 E CB 0.030 29.745 29.700 0.024 0.000 0.752 17 E HN 0.224 nan 8.360 nan 0.000 0.447 18 D N 0.371 120.797 120.400 0.043 0.000 2.097 18 D HA -0.166 4.474 4.640 -0.001 0.000 0.195 18 D C 1.687 178.018 176.300 0.051 0.000 0.989 18 D CA 0.822 54.840 54.000 0.029 0.000 0.827 18 D CB -0.400 40.401 40.800 0.002 0.000 0.966 18 D HN 0.081 nan 8.370 nan 0.000 0.456 19 F N 2.054 121.995 119.950 -0.016 0.000 2.075 19 F HA -0.228 4.299 4.527 0.001 0.000 0.297 19 F C 2.506 178.352 175.800 0.076 0.000 1.113 19 F CA 2.095 60.102 58.000 0.012 0.000 1.218 19 F CB -0.545 38.441 39.000 -0.024 0.000 0.984 19 F HN -0.019 nan 8.300 nan 0.000 0.472 20 S N -1.163 114.495 115.700 -0.069 0.000 2.383 20 S HA -0.207 4.263 4.470 -0.001 0.000 0.229 20 S C 1.944 176.432 174.600 -0.187 0.000 1.030 20 S CA 1.745 59.852 58.200 -0.155 0.000 1.002 20 S CB -1.351 61.875 63.200 0.044 0.000 0.829 20 S HN 0.475 nan 8.310 nan 0.000 0.467 21 T N 1.505 115.998 114.554 -0.101 0.000 2.857 21 T HA 0.082 4.431 4.350 -0.001 0.000 0.266 21 T C 1.246 175.877 174.700 -0.114 0.000 1.048 21 T CA 1.195 63.245 62.100 -0.083 0.000 1.139 21 T CB -0.521 68.328 68.868 -0.031 0.000 0.874 21 T HN 0.483 nan 8.240 nan 0.000 0.455 22 F N 1.885 121.669 119.950 -0.276 0.000 2.102 22 F HA -0.123 4.404 4.527 0.000 0.000 0.298 22 F C 2.600 178.196 175.800 -0.340 0.000 1.105 22 F CA 1.643 59.467 58.000 -0.294 0.000 1.239 22 F CB -0.385 38.421 39.000 -0.324 0.000 0.991 22 F HN 0.088 nan 8.300 nan 0.000 0.474 23 Q N 0.053 119.563 119.800 -0.482 0.000 2.084 23 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 23 Q C 2.348 178.137 176.000 -0.352 0.000 0.978 23 Q CA 1.369 56.873 55.803 -0.499 0.000 0.844 23 Q CB -0.138 28.256 28.738 -0.574 0.000 0.898 23 Q HN 0.260 nan 8.270 nan 0.000 0.426 24 R N 0.153 120.489 120.500 -0.273 0.000 2.096 24 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 24 R C 2.312 178.498 176.300 -0.191 0.000 1.127 24 R CA 0.921 56.911 56.100 -0.184 0.000 0.968 24 R CB -0.542 29.681 30.300 -0.129 0.000 0.861 24 R HN 0.384 nan 8.270 nan 0.000 0.440 25 L N 0.240 121.315 121.223 -0.246 0.000 2.056 25 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 25 L C 2.218 178.938 176.870 -0.251 0.000 1.078 25 L CA 0.805 55.509 54.840 -0.226 0.000 0.749 25 L CB -0.356 41.558 42.059 -0.242 0.000 0.901 25 L HN 0.073 nan 8.230 nan 0.000 0.433 26 L N -0.721 120.274 121.223 -0.380 0.000 2.056 26 L HA -0.218 4.122 4.340 -0.001 0.000 0.207 26 L C 2.597 179.366 176.870 -0.169 0.000 1.078 26 L CA 1.683 56.346 54.840 -0.294 0.000 0.749 26 L CB -0.638 41.193 42.059 -0.380 0.000 0.901 26 L HN 0.255 nan 8.230 nan 0.000 0.433 27 Q N -1.127 118.575 119.800 -0.163 0.000 2.167 27 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 27 Q C 2.292 178.244 176.000 -0.081 0.000 0.970 27 Q CA 1.172 56.913 55.803 -0.104 0.000 0.855 27 Q CB -0.206 28.474 28.738 -0.096 0.000 0.911 27 Q HN 0.394 nan 8.270 nan 0.000 0.438 28 R N 0.837 121.283 120.500 -0.090 0.000 2.115 28 R HA -0.119 4.220 4.340 -0.001 0.000 0.230 28 R C 1.273 177.541 176.300 -0.052 0.000 1.111 28 R CA 1.005 57.066 56.100 -0.065 0.000 0.976 28 R CB 0.263 30.523 30.300 -0.066 0.000 0.870 28 R HN 0.091 nan 8.270 nan 0.000 0.445 29 E N -0.475 119.689 120.200 -0.061 0.000 2.502 29 E HA 0.051 4.401 4.350 -0.001 0.000 0.194 29 E C 0.745 177.327 176.600 -0.030 0.000 1.062 29 E CA 0.776 57.152 56.400 -0.040 0.000 0.867 29 E CB 0.631 30.308 29.700 -0.038 0.000 0.888 29 E HN 0.596 nan 8.360 nan 0.000 0.510 30 G N 1.189 109.967 108.800 -0.037 0.000 2.160 30 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 30 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 30 G C 0.379 175.266 174.900 -0.021 0.000 1.022 30 G CA 0.328 45.412 45.100 -0.026 0.000 0.741 30 G HN 0.166 nan 8.290 nan 0.000 0.508 31 V N 0.946 120.843 119.914 -0.029 0.000 2.529 31 V HA 0.240 4.360 4.120 -0.001 0.000 0.292 31 V C 1.912 178.000 176.094 -0.010 0.000 1.028 31 V CA 0.554 62.846 62.300 -0.013 0.000 1.074 31 V CB 1.395 33.206 31.823 -0.019 0.000 0.958 31 V HN 0.960 nan 8.190 nan 0.000 0.481 32 V N 1.705 121.622 119.914 0.005 0.000 3.650 32 V HA 0.186 4.306 4.120 -0.001 0.000 0.271 32 V C 0.897 177.001 176.094 0.018 0.000 1.281 32 V CA -0.085 62.219 62.300 0.007 0.000 1.120 32 V CB -0.843 30.986 31.823 0.011 0.000 0.856 32 V HN 0.840 nan 8.190 nan 0.000 0.443 33 N N 3.885 122.604 118.700 0.032 0.000 2.458 33 N HA 0.170 4.910 4.740 -0.001 0.000 0.258 33 N C -2.461 173.067 175.510 0.031 0.000 1.219 33 N CA -0.575 52.507 53.050 0.053 0.000 0.902 33 N CB 0.603 39.140 38.487 0.083 0.000 1.076 33 N HN 0.372 nan 8.380 nan 0.000 0.455 34 P HA 0.182 nan 4.420 nan 0.000 0.271 34 P C -0.476 176.758 177.300 -0.111 0.000 1.216 34 P CA 0.192 63.245 63.100 -0.078 0.000 0.776 34 P CB 0.861 32.536 31.700 -0.042 0.000 0.881 35 I N 3.712 124.155 120.570 -0.211 0.000 2.355 35 I HA 0.274 4.443 4.170 -0.001 0.000 0.288 35 I C -0.236 175.732 176.117 -0.249 0.000 0.999 35 I CA -0.811 60.441 61.300 -0.080 0.000 1.163 35 I CB 0.625 38.671 38.000 0.077 0.000 1.316 35 I HN 0.266 nan 8.210 nan 0.000 0.454 36 Y N 5.466 125.764 120.300 -0.003 0.000 2.341 36 Y HA 0.547 5.097 4.550 -0.000 0.000 0.337 36 Y C 0.226 175.969 175.900 -0.261 0.000 1.014 36 Y CA -0.621 57.385 58.100 -0.156 0.000 1.111 36 Y CB 1.507 39.765 38.460 -0.338 0.000 1.194 36 Y HN 0.457 nan 8.280 nan 0.000 0.462 37 R N 2.819 123.194 120.500 -0.208 0.000 2.494 37 R HA 0.732 5.072 4.340 -0.001 0.000 0.305 37 R C -1.782 174.297 176.300 -0.368 0.000 0.959 37 R CA -0.344 55.507 56.100 -0.415 0.000 0.864 37 R CB 0.944 30.668 30.300 -0.961 0.000 1.159 37 R HN 0.827 nan 8.270 nan 0.000 0.446 38 C N 5.119 124.212 119.300 -0.346 0.000 2.456 38 C HA 0.421 4.881 4.460 -0.001 0.000 0.325 38 C C 1.645 176.510 174.990 -0.207 0.000 1.217 38 C CA -0.714 58.152 59.018 -0.253 0.000 1.687 38 C CB 1.184 28.761 27.740 -0.272 0.000 2.270 38 C HN 0.975 nan 8.230 nan 0.000 0.499 39 I N 0.561 121.048 120.570 -0.138 0.000 3.968 39 I HA 0.246 4.415 4.170 -0.001 0.000 0.328 39 I C 0.618 176.688 176.117 -0.078 0.000 1.290 39 I CA 0.317 61.547 61.300 -0.116 0.000 1.163 39 I CB -0.249 37.694 38.000 -0.095 0.000 1.024 39 I HN 0.689 nan 8.210 nan 0.000 0.413 40 T N -3.301 111.216 114.554 -0.062 0.000 2.864 40 T HA 0.557 4.907 4.350 -0.001 0.000 0.299 40 T C 0.861 175.534 174.700 -0.044 0.000 1.166 40 T CA -0.138 61.936 62.100 -0.043 0.000 1.007 40 T CB 1.492 70.349 68.868 -0.017 0.000 1.219 40 T HN 0.026 nan 8.240 nan 0.000 0.506 41 G N 0.403 109.181 108.800 -0.038 0.000 2.402 41 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.216 41 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.216 41 G C 0.945 175.840 174.900 -0.008 0.000 1.162 41 G CA 0.764 45.841 45.100 -0.037 0.000 0.777 41 G HN 0.776 nan 8.290 nan 0.000 0.539 42 D N -0.098 120.310 120.400 0.013 0.000 2.117 42 D HA -0.104 4.535 4.640 -0.001 0.000 0.197 42 D C 2.345 178.693 176.300 0.078 0.000 0.987 42 D CA 0.935 54.962 54.000 0.046 0.000 0.829 42 D CB -0.284 40.541 40.800 0.041 0.000 0.961 42 D HN 0.444 nan 8.370 nan 0.000 0.460 43 Q N 0.081 119.923 119.800 0.071 0.000 2.084 43 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 43 Q C 2.038 178.085 176.000 0.077 0.000 0.978 43 Q CA 1.455 57.337 55.803 0.133 0.000 0.844 43 Q CB -0.030 28.769 28.738 0.101 0.000 0.898 43 Q HN 0.213 nan 8.270 nan 0.000 0.426 44 A N 0.619 123.427 122.820 -0.020 0.000 1.902 44 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 44 A C 2.021 179.585 177.584 -0.033 0.000 1.181 44 A CA 1.115 53.100 52.037 -0.088 0.000 0.623 44 A CB -0.657 18.268 19.000 -0.125 0.000 0.818 44 A HN 0.432 nan 8.150 nan 0.000 0.443 45 L N -0.607 120.621 121.223 0.007 0.000 2.056 45 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 45 L C 2.089 179.054 176.870 0.158 0.000 1.078 45 L CA 1.378 56.236 54.840 0.029 0.000 0.749 45 L CB -0.625 41.520 42.059 0.144 0.000 0.901 45 L HN 0.299 nan 8.230 nan 0.000 0.433 46 D N -0.337 120.190 120.400 0.213 0.000 2.144 46 D HA -0.217 4.422 4.640 -0.001 0.000 0.199 46 D C 1.907 178.361 176.300 0.258 0.000 0.984 46 D CA 1.215 55.386 54.000 0.285 0.000 0.834 46 D CB -0.138 40.865 40.800 0.340 0.000 0.955 46 D HN 0.198 nan 8.370 nan 0.000 0.465 47 F N 1.198 121.089 119.950 -0.099 0.000 2.113 47 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 47 F C 2.189 177.850 175.800 -0.232 0.000 1.103 47 F CA 1.087 58.830 58.000 -0.428 0.000 1.248 47 F CB -0.281 38.246 39.000 -0.788 0.000 0.999 47 F HN -0.129 nan 8.300 nan 0.000 0.475 48 L N -1.213 120.036 121.223 0.044 0.000 2.083 48 L HA -0.243 4.097 4.340 -0.001 0.000 0.209 48 L C 2.044 178.812 176.870 -0.169 0.000 1.083 48 L CA 1.155 55.932 54.840 -0.104 0.000 0.752 48 L CB -0.808 41.106 42.059 -0.242 0.000 0.899 48 L HN 0.157 nan 8.230 nan 0.000 0.433 49 Y N -0.295 119.993 120.300 -0.020 0.000 2.544 49 Y HA -0.006 4.544 4.550 -0.000 0.000 0.286 49 Y C 0.905 176.775 175.900 -0.050 0.000 1.141 49 Y CA -0.366 57.718 58.100 -0.026 0.000 1.299 49 Y CB -0.320 38.137 38.460 -0.004 0.000 1.030 49 Y HN 0.199 nan 8.280 nan 0.000 0.543 50 Q N 0.677 120.503 119.800 0.043 0.000 2.460 50 Q HA -0.177 4.163 4.340 -0.001 0.000 0.311 50 Q C -0.059 175.969 176.000 0.046 0.000 1.396 50 Q CA 0.791 56.577 55.803 -0.029 0.000 0.838 50 Q CB -1.880 26.807 28.738 -0.084 0.000 1.140 50 Q HN 0.517 nan 8.270 nan 0.000 0.415 51 T N -4.993 109.627 114.554 0.111 0.000 2.858 51 T HA 0.834 5.184 4.350 -0.001 0.000 0.285 51 T C 0.973 175.722 174.700 0.083 0.000 1.052 51 T CA -0.042 62.104 62.100 0.077 0.000 1.009 51 T CB 2.194 71.104 68.868 0.069 0.000 1.241 51 T HN 0.778 nan 8.240 nan 0.000 0.542 52 G N 1.134 109.950 108.800 0.027 0.000 2.596 52 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.304 52 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.304 52 G C 1.142 175.990 174.900 -0.087 0.000 1.189 52 G CA 0.681 45.775 45.100 -0.010 0.000 0.986 52 G HN 1.290 nan 8.290 nan 0.000 0.548 53 S N 0.063 115.632 115.700 -0.217 0.000 2.489 53 S HA 0.129 4.598 4.470 -0.001 0.000 0.228 53 S C 1.004 175.311 174.600 -0.487 0.000 0.995 53 S CA 1.411 59.372 58.200 -0.400 0.000 0.934 53 S CB -0.064 62.792 63.200 -0.573 0.000 0.771 53 S HN 0.461 nan 8.310 nan 0.000 0.522 54 Y N 0.241 120.521 120.300 -0.032 0.000 2.883 54 Y HA 0.280 4.829 4.550 -0.000 0.000 0.385 54 Y C 1.539 177.362 175.900 -0.128 0.000 1.067 54 Y CA -0.816 57.219 58.100 -0.109 0.000 1.682 54 Y CB -0.486 37.856 38.460 -0.197 0.000 1.606 54 Y HN 0.255 nan 8.280 nan 0.000 0.508 55 C N 0.283 119.568 119.300 -0.025 0.000 2.481 55 C HA 0.086 4.546 4.460 -0.001 0.000 0.275 55 C C 1.350 176.319 174.990 -0.035 0.000 1.419 55 C CA 1.028 60.029 59.018 -0.028 0.000 1.773 55 C CB -1.718 26.000 27.740 -0.037 0.000 1.862 55 C HN 0.717 nan 8.230 nan 0.000 0.530 56 N N 0.844 119.520 118.700 -0.040 0.000 2.546 56 N HA 0.415 5.154 4.740 -0.001 0.000 0.238 56 N C -1.651 173.819 175.510 -0.067 0.000 0.984 56 N CA -1.091 51.934 53.050 -0.041 0.000 0.935 56 N CB 0.200 38.672 38.487 -0.025 0.000 1.122 56 N HN 0.294 nan 8.380 nan 0.000 0.510 57 P HA -0.202 nan 4.420 nan 0.000 0.218 57 P C 0.557 177.804 177.300 -0.087 0.000 1.146 57 P CA 1.219 64.257 63.100 -0.103 0.000 0.820 57 P CB 0.383 32.041 31.700 -0.071 0.000 0.778 58 D N -1.900 118.472 120.400 -0.047 0.000 2.224 58 D HA -0.116 4.524 4.640 -0.001 0.000 0.205 58 D C 1.591 177.887 176.300 -0.007 0.000 0.965 58 D CA 0.543 54.531 54.000 -0.019 0.000 0.852 58 D CB -0.336 40.462 40.800 -0.003 0.000 0.947 58 D HN 0.021 nan 8.370 nan 0.000 0.494 59 I N -0.270 120.288 120.570 -0.020 0.000 2.585 59 I HA 0.218 4.388 4.170 -0.001 0.000 0.254 59 I C 0.562 176.655 176.117 -0.041 0.000 1.129 59 I CA 0.339 61.651 61.300 0.020 0.000 1.455 59 I CB 0.285 38.310 38.000 0.041 0.000 1.111 59 I HN -0.051 nan 8.210 nan 0.000 0.433 60 A N 3.089 125.781 122.820 -0.213 0.000 3.047 60 A HA 0.531 4.851 4.320 -0.001 0.000 0.337 60 A C -2.519 174.728 177.584 -0.562 0.000 1.143 60 A CA -1.375 50.307 52.037 -0.591 0.000 0.905 60 A CB -0.780 17.629 19.000 -0.985 0.000 1.088 60 A HN 0.112 nan 8.150 nan 0.000 0.488 61 P HA 0.068 nan 4.420 nan 0.000 0.270 61 P C -0.518 176.691 177.300 -0.151 0.000 1.223 61 P CA -0.067 62.930 63.100 -0.172 0.000 0.785 61 P CB 0.633 32.308 31.700 -0.041 0.000 0.923 62 R N 2.557 123.008 120.500 -0.081 0.000 2.489 62 R HA 0.207 4.546 4.340 -0.001 0.000 0.287 62 R C -1.654 174.669 176.300 0.038 0.000 1.053 62 R CA -1.285 54.799 56.100 -0.026 0.000 1.036 62 R CB -0.389 29.893 30.300 -0.029 0.000 0.966 62 R HN 0.479 nan 8.270 nan 0.000 0.432 63 P HA 0.047 nan 4.420 nan 0.000 0.274 63 P C -0.387 176.941 177.300 0.046 0.000 1.231 63 P CA -0.065 63.085 63.100 0.083 0.000 0.790 63 P CB 1.102 32.840 31.700 0.064 0.000 0.951 64 A N 1.827 124.679 122.820 0.055 0.000 2.195 64 A HA 0.290 4.610 4.320 -0.001 0.000 0.210 64 A C 0.693 178.285 177.584 0.013 0.000 1.165 64 A CA 0.503 52.565 52.037 0.042 0.000 0.806 64 A CB -0.002 19.034 19.000 0.061 0.000 0.847 64 A HN 0.458 nan 8.150 nan 0.000 0.482 65 V N -0.288 119.618 119.914 -0.014 0.000 3.077 65 V HA 0.537 4.657 4.120 -0.001 0.000 0.299 65 V C -2.162 173.871 176.094 -0.101 0.000 1.276 65 V CA -0.821 61.413 62.300 -0.109 0.000 0.993 65 V CB 2.093 33.809 31.823 -0.179 0.000 1.076 65 V HN 0.210 nan 8.190 nan 0.000 0.434 66 I N 5.795 126.267 120.570 -0.163 0.000 2.465 66 I HA 0.497 4.666 4.170 -0.001 0.000 0.291 66 I C -1.195 174.816 176.117 -0.177 0.000 1.014 66 I CA -0.799 60.414 61.300 -0.146 0.000 1.093 66 I CB 1.895 39.810 38.000 -0.141 0.000 1.267 66 I HN 0.474 nan 8.210 nan 0.000 0.431 67 L N 7.645 128.764 121.223 -0.175 0.000 2.280 67 L HA 0.593 4.933 4.340 -0.001 0.000 0.287 67 L C -1.230 175.491 176.870 -0.247 0.000 1.023 67 L CA -0.394 54.301 54.840 -0.241 0.000 0.819 67 L CB 1.318 43.152 42.059 -0.374 0.000 1.212 67 L HN 0.495 nan 8.230 nan 0.000 0.420 68 L N 4.661 125.743 121.223 -0.235 0.000 2.365 68 L HA 0.612 4.951 4.340 -0.001 0.000 0.273 68 L C -1.053 175.683 176.870 -0.224 0.000 1.000 68 L CA -0.211 54.501 54.840 -0.212 0.000 0.819 68 L CB 1.741 43.693 42.059 -0.179 0.000 1.284 68 L HN 0.599 nan 8.230 nan 0.000 0.418 69 D N 3.392 123.675 120.400 -0.195 0.000 2.177 69 D HA 0.258 4.898 4.640 -0.001 0.000 0.247 69 D C 0.951 177.165 176.300 -0.143 0.000 1.063 69 D CA -0.155 53.737 54.000 -0.179 0.000 0.867 69 D CB 1.401 42.112 40.800 -0.149 0.000 1.168 69 D HN 0.665 nan 8.370 nan 0.000 0.445 70 L N 2.518 123.661 121.223 -0.134 0.000 2.141 70 L HA -0.036 4.304 4.340 -0.001 0.000 0.209 70 L C 0.542 177.375 176.870 -0.062 0.000 1.094 70 L CA 0.707 55.495 54.840 -0.087 0.000 0.763 70 L CB -0.396 41.633 42.059 -0.050 0.000 0.908 70 L HN 0.326 nan 8.230 nan 0.000 0.437 71 N N 0.889 119.553 118.700 -0.060 0.000 2.420 71 N HA 0.520 5.260 4.740 -0.001 0.000 0.249 71 N C -0.996 174.482 175.510 -0.053 0.000 1.033 71 N CA -0.136 52.888 53.050 -0.044 0.000 0.944 71 N CB 0.972 39.439 38.487 -0.033 0.000 1.113 71 N HN 0.067 nan 8.380 nan 0.000 0.502 72 L N 2.271 123.465 121.223 -0.047 0.000 2.415 72 L HA 0.528 4.867 4.340 -0.001 0.000 0.256 72 L C -2.511 174.338 176.870 -0.036 0.000 1.010 72 L CA -2.209 52.602 54.840 -0.049 0.000 0.826 72 L CB 2.325 44.348 42.059 -0.060 0.000 1.405 72 L HN 0.259 nan 8.230 nan 0.000 0.410 73 P HA 0.241 nan 4.420 nan 0.000 0.269 73 P C 0.362 177.651 177.300 -0.019 0.000 1.263 73 P CA 0.660 63.746 63.100 -0.023 0.000 0.813 73 P CB 0.646 32.333 31.700 -0.023 0.000 0.868 74 G N 3.344 112.135 108.800 -0.016 0.000 2.669 74 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.250 74 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.250 74 G C -0.251 174.640 174.900 -0.015 0.000 1.247 74 G CA -0.391 44.701 45.100 -0.012 0.000 0.958 74 G HN 0.423 nan 8.290 nan 0.000 0.559 75 T N 3.438 117.983 114.554 -0.014 0.000 2.751 75 T HA 0.422 4.772 4.350 -0.001 0.000 0.279 75 T C 0.517 175.198 174.700 -0.031 0.000 0.941 75 T CA 0.996 63.085 62.100 -0.019 0.000 1.192 75 T CB 0.125 68.987 68.868 -0.010 0.000 0.883 75 T HN 0.829 nan 8.240 nan 0.000 0.534 76 D N 2.519 122.898 120.400 -0.035 0.000 2.377 76 D HA 0.166 4.806 4.640 -0.001 0.000 0.245 76 D C 1.635 177.899 176.300 -0.060 0.000 1.196 76 D CA -0.428 53.546 54.000 -0.044 0.000 0.962 76 D CB 0.272 41.050 40.800 -0.036 0.000 1.127 76 D HN 0.376 nan 8.370 nan 0.000 0.471 77 G N 0.179 108.937 108.800 -0.069 0.000 2.469 77 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.219 77 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.219 77 G C 1.552 176.397 174.900 -0.091 0.000 1.150 77 G CA 0.838 45.886 45.100 -0.086 0.000 0.763 77 G HN 0.553 nan 8.290 nan 0.000 0.561 78 R N 0.125 120.577 120.500 -0.079 0.000 2.091 78 R HA -0.067 4.273 4.340 -0.001 0.000 0.238 78 R C 2.445 178.646 176.300 -0.165 0.000 1.136 78 R CA 1.457 57.495 56.100 -0.103 0.000 0.959 78 R CB -0.350 29.911 30.300 -0.064 0.000 0.856 78 R HN 0.516 nan 8.270 nan 0.000 0.437 79 E N 0.612 120.739 120.200 -0.122 0.000 2.107 79 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 79 E C 1.907 178.444 176.600 -0.104 0.000 0.982 79 E CA 0.796 57.125 56.400 -0.119 0.000 0.809 79 E CB 0.264 29.922 29.700 -0.070 0.000 0.756 79 E HN 0.100 nan 8.360 nan 0.000 0.459 80 V N 1.343 121.204 119.914 -0.089 0.000 2.295 80 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 80 V C 2.415 178.451 176.094 -0.098 0.000 1.049 80 V CA 1.523 63.775 62.300 -0.081 0.000 1.024 80 V CB -0.526 31.245 31.823 -0.086 0.000 0.648 80 V HN 0.339 nan 8.190 nan 0.000 0.447 81 L N 0.246 121.400 121.223 -0.114 0.000 1.989 81 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 81 L C 2.540 179.343 176.870 -0.112 0.000 1.071 81 L CA 2.052 56.829 54.840 -0.105 0.000 0.749 81 L CB -0.819 41.183 42.059 -0.096 0.000 0.890 81 L HN 0.367 nan 8.230 nan 0.000 0.431 82 Q N -0.801 118.872 119.800 -0.212 0.000 2.135 82 Q HA -0.284 4.056 4.340 -0.001 0.000 0.204 82 Q C 2.206 178.156 176.000 -0.082 0.000 0.981 82 Q CA 2.003 57.666 55.803 -0.233 0.000 0.856 82 Q CB -0.262 28.218 28.738 -0.431 0.000 0.902 82 Q HN 0.688 nan 8.270 nan 0.000 0.425 83 E N 0.926 121.091 120.200 -0.059 0.000 2.047 83 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 83 E C 2.067 178.686 176.600 0.031 0.000 0.987 83 E CA 1.100 57.508 56.400 0.014 0.000 0.799 83 E CB -0.075 29.657 29.700 0.053 0.000 0.752 83 E HN 0.526 nan 8.360 nan 0.000 0.449 84 I N -1.495 119.056 120.570 -0.032 0.000 2.614 84 I HA -0.105 4.064 4.170 -0.001 0.000 0.258 84 I C 1.619 177.726 176.117 -0.016 0.000 1.189 84 I CA 0.838 62.099 61.300 -0.065 0.000 1.462 84 I CB -0.145 37.774 38.000 -0.135 0.000 1.092 84 I HN -0.129 nan 8.210 nan 0.000 0.442 85 K N 0.977 121.379 120.400 0.003 0.000 2.504 85 K HA 0.014 4.333 4.320 -0.001 0.000 0.195 85 K C 1.650 178.280 176.600 0.050 0.000 1.036 85 K CA 0.612 56.919 56.287 0.033 0.000 0.984 85 K CB -0.070 32.467 32.500 0.060 0.000 0.788 85 K HN 0.481 nan 8.250 nan 0.000 0.488 86 Q N 0.197 120.029 119.800 0.052 0.000 2.319 86 Q HA 0.031 4.371 4.340 -0.001 0.000 0.202 86 Q C -0.040 176.000 176.000 0.067 0.000 0.896 86 Q CA 0.194 56.033 55.803 0.061 0.000 0.942 86 Q CB 0.508 29.284 28.738 0.062 0.000 1.083 86 Q HN 0.268 nan 8.270 nan 0.000 0.510 87 D N 0.853 121.295 120.400 0.071 0.000 2.232 87 D HA 0.033 4.673 4.640 -0.001 0.000 0.242 87 D C 0.570 176.903 176.300 0.055 0.000 1.093 87 D CA -0.018 54.033 54.000 0.085 0.000 0.845 87 D CB 1.266 42.139 40.800 0.121 0.000 1.124 87 D HN 0.001 nan 8.370 nan 0.000 0.467 88 E N 1.849 122.081 120.200 0.052 0.000 2.086 88 E HA -0.166 4.184 4.350 -0.001 0.000 0.200 88 E C 1.751 178.370 176.600 0.032 0.000 1.012 88 E CA 1.311 57.735 56.400 0.039 0.000 0.812 88 E CB 0.401 30.122 29.700 0.035 0.000 0.743 88 E HN 0.391 nan 8.360 nan 0.000 0.453 89 V N 0.986 120.920 119.914 0.033 0.000 2.331 89 V HA -0.176 3.944 4.120 -0.001 0.000 0.242 89 V C 2.335 178.433 176.094 0.007 0.000 1.034 89 V CA 1.039 63.351 62.300 0.021 0.000 1.027 89 V CB -0.346 31.490 31.823 0.021 0.000 0.667 89 V HN 0.224 nan 8.190 nan 0.000 0.457 90 L N 0.970 122.189 121.223 -0.006 0.000 2.191 90 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 90 L C 2.548 179.403 176.870 -0.025 0.000 1.103 90 L CA 1.719 56.535 54.840 -0.040 0.000 0.769 90 L CB -0.825 41.169 42.059 -0.108 0.000 0.908 90 L HN 0.489 nan 8.230 nan 0.000 0.438 91 K N 0.673 121.073 120.400 -0.000 0.000 2.360 91 K HA -0.175 4.145 4.320 -0.001 0.000 0.201 91 K C 1.667 178.278 176.600 0.019 0.000 1.046 91 K CA 1.169 57.463 56.287 0.013 0.000 0.945 91 K CB -0.168 32.350 32.500 0.030 0.000 0.750 91 K HN 0.290 nan 8.250 nan 0.000 0.464 92 K N 0.834 121.244 120.400 0.017 0.000 2.296 92 K HA 0.105 4.425 4.320 -0.001 0.000 0.200 92 K C 0.420 177.034 176.600 0.024 0.000 1.048 92 K CA 0.281 56.584 56.287 0.026 0.000 0.966 92 K CB -0.040 32.475 32.500 0.025 0.000 0.754 92 K HN 0.191 nan 8.250 nan 0.000 0.466 93 I N 4.582 125.154 120.570 0.004 0.000 2.505 93 I HA 0.030 4.200 4.170 -0.001 0.000 0.287 93 I C -2.023 174.082 176.117 -0.020 0.000 1.104 93 I CA -2.031 59.263 61.300 -0.010 0.000 1.387 93 I CB 0.234 38.214 38.000 -0.034 0.000 1.404 93 I HN -0.105 nan 8.210 nan 0.000 0.528 94 P HA 0.059 nan 4.420 nan 0.000 0.267 94 P C -0.650 176.556 177.300 -0.157 0.000 1.205 94 P CA 0.000 63.076 63.100 -0.041 0.000 0.765 94 P CB 1.111 32.813 31.700 0.003 0.000 0.828 95 V N 4.791 124.638 119.914 -0.111 0.000 2.384 95 V HA 0.215 4.335 4.120 -0.001 0.000 0.287 95 V C 0.369 176.376 176.094 -0.145 0.000 1.020 95 V CA -0.677 61.537 62.300 -0.142 0.000 0.850 95 V CB 1.995 33.762 31.823 -0.095 0.000 0.987 95 V HN 0.277 nan 8.190 nan 0.000 0.436 96 V N 6.066 125.863 119.914 -0.195 0.000 2.370 96 V HA 0.453 4.573 4.120 -0.001 0.000 0.283 96 V C -0.059 175.936 176.094 -0.166 0.000 1.023 96 V CA -0.588 61.640 62.300 -0.119 0.000 0.857 96 V CB 1.694 33.484 31.823 -0.055 0.000 0.985 96 V HN 0.572 nan 8.190 nan 0.000 0.443 97 I N 5.663 126.105 120.570 -0.212 0.000 2.371 97 I HA 0.422 4.591 4.170 -0.001 0.000 0.290 97 I C -0.044 175.827 176.117 -0.409 0.000 1.028 97 I CA -0.017 61.063 61.300 -0.367 0.000 1.345 97 I CB 1.138 38.792 38.000 -0.575 0.000 1.407 97 I HN 0.664 nan 8.210 nan 0.000 0.501 98 M N 6.490 125.870 119.600 -0.367 0.000 2.060 98 M HA 0.341 4.820 4.480 -0.001 0.000 0.275 98 M C -0.854 175.277 176.300 -0.280 0.000 0.919 98 M CA 0.085 55.202 55.300 -0.306 0.000 0.970 98 M CB 1.324 33.746 32.600 -0.297 0.000 1.670 98 M HN 0.726 nan 8.290 nan 0.000 0.440 99 T N 0.612 115.005 114.554 -0.268 0.000 2.812 99 T HA 0.451 4.801 4.350 -0.001 0.000 0.294 99 T C 0.610 175.271 174.700 -0.065 0.000 1.159 99 T CA -0.302 61.697 62.100 -0.168 0.000 1.008 99 T CB 1.897 70.654 68.868 -0.185 0.000 1.289 99 T HN 0.557 nan 8.240 nan 0.000 0.514 100 T N 1.506 116.044 114.554 -0.027 0.000 2.985 100 T HA 0.113 4.463 4.350 -0.001 0.000 0.266 100 T C 0.857 175.592 174.700 0.057 0.000 1.076 100 T CA 0.539 62.647 62.100 0.013 0.000 1.135 100 T CB -0.156 68.715 68.868 0.004 0.000 0.890 100 T HN 0.551 nan 8.240 nan 0.000 0.480 101 S N 2.323 118.068 115.700 0.075 0.000 2.544 101 S HA 0.129 4.599 4.470 -0.001 0.000 0.290 101 S C 1.086 175.812 174.600 0.210 0.000 1.276 101 S CA -0.251 58.024 58.200 0.126 0.000 1.075 101 S CB 0.422 63.707 63.200 0.142 0.000 0.849 101 S HN 0.566 nan 8.310 nan 0.000 0.494 102 S N 1.455 117.230 115.700 0.124 0.000 2.846 102 S HA 0.074 4.543 4.470 -0.001 0.000 0.249 102 S C 0.060 174.670 174.600 0.016 0.000 1.028 102 S CA -0.885 57.368 58.200 0.088 0.000 1.043 102 S CB -0.180 63.063 63.200 0.072 0.000 0.990 102 S HN 0.784 nan 8.310 nan 0.000 0.564 103 N N 2.001 120.716 118.700 0.025 0.000 2.497 103 N HA 0.238 4.978 4.740 -0.001 0.000 0.271 103 N C -2.252 173.238 175.510 -0.032 0.000 1.142 103 N CA -1.092 51.959 53.050 0.003 0.000 0.965 103 N CB 1.159 39.658 38.487 0.021 0.000 1.077 103 N HN -0.092 nan 8.380 nan 0.000 0.462 104 P HA -0.184 nan 4.420 nan 0.000 0.217 104 P C 0.993 178.276 177.300 -0.028 0.000 1.151 104 P CA 1.912 64.985 63.100 -0.045 0.000 0.849 104 P CB 0.246 31.930 31.700 -0.027 0.000 0.787 105 K N -0.734 119.663 120.400 -0.004 0.000 2.002 105 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 105 K C 1.829 178.450 176.600 0.035 0.000 1.048 105 K CA 1.492 57.789 56.287 0.017 0.000 0.930 105 K CB -0.748 31.768 32.500 0.026 0.000 0.714 105 K HN 0.152 nan 8.250 nan 0.000 0.438 106 D N 1.159 121.585 120.400 0.044 0.000 2.123 106 D HA -0.129 4.511 4.640 -0.001 0.000 0.196 106 D C 2.006 178.349 176.300 0.072 0.000 0.992 106 D CA 1.053 55.110 54.000 0.095 0.000 0.833 106 D CB -0.194 40.695 40.800 0.149 0.000 0.954 106 D HN 0.162 nan 8.370 nan 0.000 0.455 107 I N 1.051 121.560 120.570 -0.102 0.000 2.099 107 I HA -0.259 3.911 4.170 -0.001 0.000 0.239 107 I C 2.588 178.743 176.117 0.065 0.000 1.066 107 I CA 1.227 62.376 61.300 -0.251 0.000 1.324 107 I CB -0.342 37.419 38.000 -0.398 0.000 1.037 107 I HN 0.045 nan 8.210 nan 0.000 0.401 108 E N 1.635 121.868 120.200 0.055 0.000 2.058 108 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 108 E C 2.317 178.976 176.600 0.099 0.000 0.997 108 E CA 1.643 58.096 56.400 0.089 0.000 0.801 108 E CB -0.099 29.617 29.700 0.027 0.000 0.746 108 E HN 0.477 nan 8.360 nan 0.000 0.450 109 I N 0.658 121.274 120.570 0.076 0.000 2.226 109 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 109 I C 2.729 178.930 176.117 0.140 0.000 1.100 109 I CA 0.704 62.046 61.300 0.070 0.000 1.374 109 I CB -0.371 37.711 38.000 0.137 0.000 1.057 109 I HN 0.332 nan 8.210 nan 0.000 0.413 110 C N 0.118 119.522 119.300 0.172 0.000 2.413 110 C HA -0.226 4.233 4.460 -0.001 0.000 0.276 110 C C 2.764 177.801 174.990 0.079 0.000 1.236 110 C CA 0.815 59.924 59.018 0.151 0.000 1.735 110 C CB -1.074 26.737 27.740 0.119 0.000 2.031 110 C HN 0.444 nan 8.230 nan 0.000 0.474 111 Y N 0.892 121.260 120.300 0.114 0.000 2.333 111 Y HA -0.147 4.402 4.550 -0.001 0.000 0.290 111 Y C 2.785 178.702 175.900 0.028 0.000 1.144 111 Y CA 1.598 59.745 58.100 0.077 0.000 1.228 111 Y CB -0.520 37.967 38.460 0.045 0.000 0.985 111 Y HN 0.276 nan 8.280 nan 0.000 0.542 112 S N -1.647 114.112 115.700 0.099 0.000 2.428 112 S HA -0.128 4.341 4.470 -0.001 0.000 0.230 112 S C 0.852 175.363 174.600 -0.148 0.000 1.014 112 S CA 0.642 58.797 58.200 -0.075 0.000 0.957 112 S CB -0.342 62.724 63.200 -0.223 0.000 0.784 112 S HN 0.411 nan 8.310 nan 0.000 0.499 113 Y N 1.972 122.310 120.300 0.063 0.000 2.496 113 Y HA 0.246 4.795 4.550 -0.001 0.000 0.313 113 Y C 1.066 176.987 175.900 0.035 0.000 1.184 113 Y CA -0.831 57.293 58.100 0.039 0.000 1.275 113 Y CB -0.697 37.776 38.460 0.023 0.000 1.103 113 Y HN 0.078 nan 8.280 nan 0.000 0.513 114 S N -0.487 115.310 115.700 0.162 0.000 3.450 114 S HA -0.194 4.276 4.470 -0.001 0.000 0.288 114 S C 0.344 175.007 174.600 0.106 0.000 1.256 114 S CA 0.570 58.849 58.200 0.131 0.000 0.910 114 S CB -2.595 60.676 63.200 0.118 0.000 1.090 114 S HN 0.611 nan 8.310 nan 0.000 0.630 115 I N -1.032 119.580 120.570 0.069 0.000 2.882 115 I HA 0.525 4.694 4.170 -0.001 0.000 0.286 115 I C 1.490 177.661 176.117 0.090 0.000 1.139 115 I CA 0.087 61.393 61.300 0.010 0.000 1.379 115 I CB 0.855 38.782 38.000 -0.121 0.000 1.410 115 I HN 0.115 nan 8.210 nan 0.000 0.594 116 S N 2.643 118.414 115.700 0.119 0.000 2.362 116 S HA 0.044 4.513 4.470 -0.001 0.000 0.221 116 S C 0.712 175.515 174.600 0.339 0.000 1.032 116 S CA 0.848 59.208 58.200 0.267 0.000 0.973 116 S CB -0.284 63.133 63.200 0.361 0.000 0.849 116 S HN 0.971 nan 8.310 nan 0.000 0.465 117 S N -1.102 114.744 115.700 0.244 0.000 2.588 117 S HA 0.570 5.039 4.470 -0.001 0.000 0.269 117 S C -1.724 172.960 174.600 0.139 0.000 1.157 117 S CA -0.803 57.577 58.200 0.300 0.000 0.824 117 S CB 1.121 64.550 63.200 0.382 0.000 1.126 117 S HN 0.338 nan 8.310 nan 0.000 0.464 118 Y N 0.892 121.236 120.300 0.073 0.000 2.350 118 Y HA 0.744 5.293 4.550 -0.001 0.000 0.338 118 Y C -1.204 174.749 175.900 0.088 0.000 0.961 118 Y CA -1.084 57.017 58.100 0.002 0.000 1.100 118 Y CB 0.982 39.411 38.460 -0.052 0.000 1.179 118 Y HN 0.754 nan 8.280 nan 0.000 0.454 119 I N 6.677 127.288 120.570 0.069 0.000 2.466 119 I HA 0.349 4.518 4.170 -0.001 0.000 0.289 119 I C -0.961 175.188 176.117 0.053 0.000 1.026 119 I CA -1.179 60.193 61.300 0.120 0.000 1.078 119 I CB 1.849 39.897 38.000 0.079 0.000 1.249 119 I HN 0.245 nan 8.210 nan 0.000 0.429 120 V N 6.325 126.335 119.914 0.160 0.000 2.498 120 V HA 0.159 4.279 4.120 -0.001 0.000 0.279 120 V C 0.495 176.618 176.094 0.050 0.000 1.048 120 V CA -0.768 61.607 62.300 0.126 0.000 0.967 120 V CB 0.997 32.914 31.823 0.158 0.000 0.988 120 V HN 0.637 nan 8.190 nan 0.000 0.473 121 K N 5.701 126.107 120.400 0.010 0.000 2.453 121 K HA 0.166 4.485 4.320 -0.001 0.000 0.280 121 K C -2.306 174.303 176.600 0.015 0.000 1.045 121 K CA -0.923 55.360 56.287 -0.007 0.000 1.059 121 K CB 0.158 32.641 32.500 -0.028 0.000 0.901 121 K HN 0.459 nan 8.250 nan 0.000 0.475 122 P HA 0.052 nan 4.420 nan 0.000 0.274 122 P C 0.227 177.537 177.300 0.016 0.000 1.231 122 P CA -0.181 62.933 63.100 0.023 0.000 0.790 122 P CB 0.692 32.409 31.700 0.028 0.000 0.951 123 L N 0.140 121.373 121.223 0.016 0.000 2.253 123 L HA 0.116 4.456 4.340 -0.001 0.000 0.205 123 L C 0.765 177.641 176.870 0.010 0.000 1.078 123 L CA 0.728 55.575 54.840 0.012 0.000 0.805 123 L CB -0.272 41.794 42.059 0.012 0.000 0.963 123 L HN 0.391 nan 8.230 nan 0.000 0.459 124 E N 0.413 120.620 120.200 0.012 0.000 2.266 124 E HA 0.052 4.402 4.350 -0.001 0.000 0.277 124 E C 0.606 177.211 176.600 0.009 0.000 1.018 124 E CA -0.349 56.056 56.400 0.010 0.000 0.840 124 E CB 2.239 31.945 29.700 0.010 0.000 1.082 124 E HN -0.035 nan 8.360 nan 0.000 0.395 125 I N 2.514 123.087 120.570 0.006 0.000 2.335 125 I HA -0.257 3.912 4.170 -0.001 0.000 0.251 125 I C 1.209 177.329 176.117 0.005 0.000 1.129 125 I CA 1.718 63.020 61.300 0.003 0.000 1.402 125 I CB -0.167 37.832 38.000 -0.002 0.000 1.069 125 I HN 0.539 nan 8.210 nan 0.000 0.424 126 D N -0.055 120.349 120.400 0.006 0.000 2.097 126 D HA -0.205 4.435 4.640 -0.001 0.000 0.195 126 D C 2.284 178.592 176.300 0.014 0.000 0.989 126 D CA 1.170 55.175 54.000 0.008 0.000 0.827 126 D CB -0.156 40.648 40.800 0.007 0.000 0.966 126 D HN 0.173 nan 8.370 nan 0.000 0.456 127 R N 0.349 120.859 120.500 0.017 0.000 2.090 127 R HA -0.017 4.323 4.340 -0.001 0.000 0.228 127 R C 2.036 178.355 176.300 0.031 0.000 1.110 127 R CA 0.734 56.849 56.100 0.024 0.000 0.973 127 R CB -0.862 29.453 30.300 0.025 0.000 0.869 127 R HN 0.200 nan 8.270 nan 0.000 0.440 128 L N 0.273 121.512 121.223 0.026 0.000 2.046 128 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 128 L C 1.751 178.640 176.870 0.033 0.000 1.077 128 L CA 2.320 57.178 54.840 0.031 0.000 0.747 128 L CB -1.008 41.064 42.059 0.022 0.000 0.896 128 L HN 0.249 nan 8.230 nan 0.000 0.432 129 T N -0.684 113.881 114.554 0.018 0.000 2.684 129 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 129 T C 1.773 176.489 174.700 0.026 0.000 1.036 129 T CA 1.790 63.895 62.100 0.010 0.000 1.148 129 T CB -0.233 68.634 68.868 -0.000 0.000 0.863 129 T HN 0.498 nan 8.240 nan 0.000 0.436 130 E N 0.071 120.290 120.200 0.032 0.000 2.077 130 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 130 E C 2.232 178.873 176.600 0.067 0.000 0.989 130 E CA 1.269 57.694 56.400 0.041 0.000 0.800 130 E CB -0.022 29.699 29.700 0.034 0.000 0.746 130 E HN 0.367 nan 8.360 nan 0.000 0.452 131 T N 0.144 114.743 114.554 0.075 0.000 2.708 131 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 131 T C 1.868 176.671 174.700 0.171 0.000 1.037 131 T CA 1.282 63.449 62.100 0.112 0.000 1.146 131 T CB -0.103 68.823 68.868 0.097 0.000 0.865 131 T HN 0.024 nan 8.240 nan 0.000 0.435 132 V N 1.380 121.378 119.914 0.139 0.000 2.427 132 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 132 V C 2.561 178.769 176.094 0.190 0.000 1.051 132 V CA 1.513 63.916 62.300 0.171 0.000 1.048 132 V CB -0.648 31.200 31.823 0.041 0.000 0.666 132 V HN 0.497 nan 8.190 nan 0.000 0.456 133 Q N -0.365 119.503 119.800 0.113 0.000 2.124 133 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 133 Q C 2.347 178.429 176.000 0.136 0.000 0.977 133 Q CA 2.074 57.934 55.803 0.095 0.000 0.850 133 Q CB -0.295 28.474 28.738 0.052 0.000 0.901 133 Q HN 0.622 nan 8.270 nan 0.000 0.429 134 T N 0.521 115.168 114.554 0.154 0.000 2.857 134 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 134 T C 1.308 176.145 174.700 0.228 0.000 1.048 134 T CA 0.845 63.033 62.100 0.147 0.000 1.139 134 T CB -0.318 68.614 68.868 0.107 0.000 0.874 134 T HN 0.281 nan 8.240 nan 0.000 0.455 135 F N 1.842 121.906 119.950 0.189 0.000 2.095 135 F HA -0.082 4.444 4.527 -0.001 0.000 0.298 135 F C 1.901 177.914 175.800 0.355 0.000 1.104 135 F CA 1.059 59.265 58.000 0.342 0.000 1.232 135 F CB -0.461 38.749 39.000 0.349 0.000 0.987 135 F HN 0.078 nan 8.300 nan 0.000 0.475 136 I N 0.445 121.269 120.570 0.424 0.000 2.127 136 I HA -0.351 3.819 4.170 -0.001 0.000 0.241 136 I C 2.399 178.582 176.117 0.109 0.000 1.075 136 I CA 1.771 63.223 61.300 0.254 0.000 1.334 136 I CB -0.560 37.545 38.000 0.175 0.000 1.040 136 I HN 0.110 nan 8.210 nan 0.000 0.405 137 K N -0.193 120.264 120.400 0.095 0.000 2.032 137 K HA -0.255 4.065 4.320 -0.001 0.000 0.209 137 K C 2.227 178.825 176.600 -0.003 0.000 1.048 137 K CA 1.903 58.216 56.287 0.043 0.000 0.927 137 K CB -0.484 32.047 32.500 0.052 0.000 0.712 137 K HN 0.211 nan 8.250 nan 0.000 0.441 138 Y N -0.029 120.175 120.300 -0.159 0.000 2.089 138 Y HA -0.255 4.294 4.550 -0.001 0.000 0.282 138 Y C 1.899 177.538 175.900 -0.434 0.000 1.139 138 Y CA 1.593 59.486 58.100 -0.344 0.000 1.123 138 Y CB -0.394 37.770 38.460 -0.494 0.000 0.980 138 Y HN 0.110 nan 8.280 nan 0.000 0.493 139 W N -0.379 120.771 121.300 -0.251 0.000 2.453 139 W HA -0.021 4.639 4.660 -0.001 0.000 0.289 139 W C 1.927 178.311 176.519 -0.225 0.000 1.215 139 W CA 0.893 58.034 57.345 -0.340 0.000 1.297 139 W CB -0.142 28.980 29.460 -0.564 0.000 1.113 139 W HN -0.014 nan 8.180 nan 0.000 0.551 140 L N -0.783 120.476 121.223 0.059 0.000 2.554 140 L HA 0.126 4.466 4.340 -0.001 0.000 0.225 140 L C 1.378 178.250 176.870 0.004 0.000 1.104 140 L CA 0.669 55.543 54.840 0.056 0.000 0.866 140 L CB -0.163 41.949 42.059 0.089 0.000 1.047 140 L HN -0.074 nan 8.230 nan 0.000 0.468 141 D N -0.232 120.143 120.400 -0.042 0.000 2.932 141 D HA 0.075 4.714 4.640 -0.001 0.000 0.294 141 D C 2.046 178.286 176.300 -0.100 0.000 1.119 141 D CA 0.310 54.279 54.000 -0.052 0.000 0.980 141 D CB 0.387 41.168 40.800 -0.032 0.000 1.361 141 D HN 0.027 nan 8.370 nan 0.000 0.466 142 I N 0.637 121.104 120.570 -0.173 0.000 2.206 142 I HA -0.010 4.160 4.170 -0.001 0.000 0.239 142 I C 0.688 176.626 176.117 -0.298 0.000 1.078 142 I CA 0.300 61.463 61.300 -0.229 0.000 1.367 142 I CB 0.024 37.862 38.000 -0.270 0.000 1.078 142 I HN -0.144 nan 8.210 nan 0.000 0.413 143 V N 2.163 121.788 119.914 -0.483 0.000 2.872 143 V HA -0.027 4.093 4.120 -0.001 0.000 0.307 143 V C 0.175 176.155 176.094 -0.191 0.000 1.072 143 V CA -0.077 61.960 62.300 -0.438 0.000 1.148 143 V CB 1.315 32.732 31.823 -0.677 0.000 0.954 143 V HN -0.014 nan 8.190 nan 0.000 0.490 144 V N 6.288 126.126 119.914 -0.127 0.000 2.348 144 V HA 0.299 4.419 4.120 -0.001 0.000 0.270 144 V C 0.200 176.292 176.094 -0.003 0.000 1.037 144 V CA -0.232 62.037 62.300 -0.051 0.000 0.872 144 V CB 0.868 32.668 31.823 -0.040 0.000 1.002 144 V HN 0.559 nan 8.190 nan 0.000 0.464 145 L N 7.586 128.827 121.223 0.030 0.000 2.439 145 L HA 0.431 4.771 4.340 -0.001 0.000 0.261 145 L C -1.551 175.350 176.870 0.053 0.000 1.153 145 L CA -1.543 53.341 54.840 0.074 0.000 0.808 145 L CB 0.684 42.796 42.059 0.088 0.000 1.126 145 L HN 0.448 nan 8.230 nan 0.000 0.460 146 P HA 0.129 nan 4.420 nan 0.000 0.272 146 P C -0.693 176.628 177.300 0.034 0.000 1.223 146 P CA -0.300 62.826 63.100 0.042 0.000 0.784 146 P CB 0.523 32.249 31.700 0.044 0.000 0.923 147 E N 3.156 123.372 120.200 0.026 0.000 2.003 147 E HA 0.172 4.522 4.350 -0.001 0.000 0.279 147 E C 0.712 177.324 176.600 0.020 0.000 1.132 147 E CA -0.331 56.082 56.400 0.023 0.000 0.888 147 E CB -0.288 29.423 29.700 0.018 0.000 1.056 147 E HN 0.308 nan 8.360 nan 0.000 0.399 148 M N 1.551 121.163 119.600 0.020 0.000 2.495 148 M HA 0.180 4.660 4.480 -0.001 0.000 0.237 148 M C 1.170 177.475 176.300 0.008 0.000 1.131 148 M CA 0.203 55.511 55.300 0.013 0.000 1.032 148 M CB 0.006 32.614 32.600 0.014 0.000 1.513 148 M HN 0.585 nan 8.290 nan 0.000 0.488 149 G N 0.000 108.807 108.800 0.012 0.000 5.446 149 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 149 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 149 G CA 0.000 45.105 45.100 0.009 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925