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 1tw1_1_A DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.861 176.870 -0.015 0.000 1.165 131 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 131 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 132 T N 0.557 115.103 114.554 -0.013 0.000 2.930 132 T HA 0.800 5.149 4.350 -0.002 0.000 0.290 132 T C -0.257 174.434 174.700 -0.016 0.000 1.052 132 T CA 0.103 62.195 62.100 -0.013 0.000 1.017 132 T CB 1.706 70.568 68.868 -0.009 0.000 1.137 132 T HN 0.761 nan 8.240 nan 0.000 0.511 133 A N 2.122 124.930 122.820 -0.020 0.000 2.546 133 A HA 0.366 4.685 4.320 -0.002 0.000 0.243 133 A C 1.024 178.597 177.584 -0.017 0.000 1.063 133 A CA -0.287 51.734 52.037 -0.028 0.000 0.757 133 A CB -1.127 17.853 19.000 -0.034 0.000 0.991 133 A HN 1.044 nan 8.150 nan 0.000 0.503 134 c N 4.176 122.767 118.600 -0.016 0.000 2.741 134 c HA 0.305 4.873 4.570 -0.002 0.000 0.403 134 c C -1.053 173.041 174.090 0.006 0.000 1.282 134 c CA -0.473 55.859 56.329 0.004 0.000 2.053 134 c CB -0.750 41.773 42.510 0.022 0.000 2.731 134 c HN 0.812 nan 8.230 nan 0.000 0.680 135 P HA 0.084 nan 4.420 nan 0.000 0.272 135 P C 0.434 177.754 177.300 0.032 0.000 1.230 135 P CA 0.070 63.183 63.100 0.021 0.000 0.788 135 P CB 0.499 32.213 31.700 0.022 0.000 0.949 136 E N 0.859 121.080 120.200 0.035 0.000 2.085 136 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 136 E C 0.313 176.949 176.600 0.060 0.000 0.994 136 E CA 0.991 57.421 56.400 0.051 0.000 0.801 136 E CB 0.249 29.977 29.700 0.048 0.000 0.743 136 E HN 0.544 nan 8.360 nan 0.000 0.453 137 E N 0.881 121.110 120.200 0.048 0.000 2.165 137 E HA 0.137 4.486 4.350 -0.002 0.000 0.266 137 E C -1.398 175.214 176.600 0.020 0.000 0.889 137 E CA -0.401 56.023 56.400 0.040 0.000 0.756 137 E CB 1.563 31.294 29.700 0.053 0.000 1.131 137 E HN 0.054 nan 8.360 nan 0.000 0.411 138 S N 4.944 120.646 115.700 0.002 0.000 2.537 138 S HA 0.105 4.574 4.470 -0.002 0.000 0.286 138 S C -1.376 173.210 174.600 -0.023 0.000 1.299 138 S CA -1.013 57.184 58.200 -0.006 0.000 1.067 138 S CB 0.778 63.970 63.200 -0.013 0.000 0.864 138 S HN 0.523 nan 8.310 nan 0.000 0.494 139 P HA 0.060 nan 4.420 nan 0.000 0.241 139 P C 0.641 177.932 177.300 -0.014 0.000 1.191 139 P CA 0.206 63.303 63.100 -0.004 0.000 0.771 139 P CB 0.085 31.790 31.700 0.007 0.000 0.929 140 L N -1.226 119.983 121.223 -0.025 0.000 2.611 140 L HA 0.155 4.494 4.340 -0.002 0.000 0.229 140 L C 0.839 177.674 176.870 -0.058 0.000 1.137 140 L CA -0.342 54.480 54.840 -0.030 0.000 0.901 140 L CB -1.419 40.627 42.059 -0.023 0.000 1.098 140 L HN -0.022 nan 8.230 nan 0.000 0.456 141 L N 0.564 121.731 121.223 -0.094 0.000 2.410 141 L HA 0.021 4.360 4.340 -0.002 0.000 0.273 141 L C 1.357 178.190 176.870 -0.063 0.000 1.152 141 L CA 0.533 55.276 54.840 -0.161 0.000 0.855 141 L CB 1.063 42.879 42.059 -0.405 0.000 1.129 141 L HN 0.055 nan 8.230 nan 0.000 0.463 142 V N 0.577 120.473 119.914 -0.030 0.000 3.661 142 V HA 0.670 4.789 4.120 -0.002 0.000 0.271 142 V C 1.054 177.210 176.094 0.105 0.000 1.315 142 V CA 0.548 62.867 62.300 0.032 0.000 1.072 142 V CB -0.426 31.397 31.823 0.001 0.000 0.830 142 V HN 1.047 nan 8.190 nan 0.000 0.443 143 G N 1.354 110.269 108.800 0.192 0.000 2.488 143 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.237 143 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.237 143 G C -2.592 172.363 174.900 0.091 0.000 1.209 143 G CA -0.190 45.064 45.100 0.256 0.000 0.929 143 G HN 0.613 nan 8.290 nan 0.000 0.578 144 P HA 0.347 nan 4.420 nan 0.000 0.265 144 P C -0.248 177.037 177.300 -0.024 0.000 1.193 144 P CA 0.729 63.816 63.100 -0.022 0.000 0.765 144 P CB 0.432 32.105 31.700 -0.045 0.000 0.823 145 M N 1.965 121.539 119.600 -0.044 0.000 2.658 145 M HA 0.415 4.894 4.480 -0.002 0.000 0.295 145 M C -0.167 176.095 176.300 -0.063 0.000 1.248 145 M CA -1.125 54.148 55.300 -0.045 0.000 0.843 145 M CB 2.459 35.027 32.600 -0.053 0.000 1.749 145 M HN 0.163 nan 8.290 nan 0.000 0.464 146 L N 3.324 124.521 121.223 -0.042 0.000 2.260 146 L HA 0.456 4.795 4.340 -0.002 0.000 0.289 146 L C -1.386 175.421 176.870 -0.104 0.000 1.057 146 L CA -0.481 54.326 54.840 -0.055 0.000 0.811 146 L CB 0.377 42.428 42.059 -0.014 0.000 1.184 146 L HN 0.559 nan 8.230 nan 0.000 0.429 147 I N 5.565 125.988 120.570 -0.245 0.000 2.389 147 I HA 0.397 4.566 4.170 -0.002 0.000 0.288 147 I C -0.122 175.620 176.117 -0.624 0.000 0.999 147 I CA -0.319 60.645 61.300 -0.561 0.000 1.129 147 I CB 1.542 39.164 38.000 -0.631 0.000 1.288 147 I HN 0.631 nan 8.210 nan 0.000 0.444 148 E N 5.228 125.025 120.200 -0.671 0.000 2.390 148 E HA 0.530 4.879 4.350 -0.002 0.000 0.277 148 E C -1.650 174.412 176.600 -0.896 0.000 0.939 148 E CA -0.675 55.271 56.400 -0.755 0.000 0.769 148 E CB 1.942 31.483 29.700 -0.266 0.000 1.251 148 E HN 0.270 nan 8.360 nan 0.000 0.450 149 F N 1.074 120.911 119.950 -0.188 0.000 2.831 149 F HA 0.375 4.901 4.527 -0.002 0.000 0.355 149 F C 0.527 176.248 175.800 -0.133 0.000 1.341 149 F CA -0.693 57.004 58.000 -0.506 0.000 1.201 149 F CB 0.504 38.933 39.000 -0.952 0.000 1.058 149 F HN 0.347 nan 8.300 nan 0.000 0.514 150 N N 2.154 120.930 118.700 0.126 0.000 2.517 150 N HA 0.225 4.964 4.740 -0.002 0.000 0.285 150 N C -0.108 175.491 175.510 0.149 0.000 1.528 150 N CA 0.151 53.292 53.050 0.151 0.000 0.892 150 N CB 0.431 38.963 38.487 0.076 0.000 1.356 150 N HN 0.503 nan 8.380 nan 0.000 0.495 151 I N -2.108 118.602 120.570 0.234 0.000 3.083 151 I HA 0.480 4.649 4.170 -0.002 0.000 0.336 151 I C -2.228 173.906 176.117 0.029 0.000 1.497 151 I CA -1.404 59.961 61.300 0.107 0.000 0.936 151 I CB 0.516 38.547 38.000 0.052 0.000 1.671 151 I HN -0.235 nan 8.210 nan 0.000 0.535 152 P HA -0.161 nan 4.420 nan 0.000 0.262 152 P C 0.354 177.472 177.300 -0.304 0.000 1.126 152 P CA 0.659 63.648 63.100 -0.186 0.000 0.755 152 P CB 0.651 32.315 31.700 -0.059 0.000 0.716 153 V N -0.162 119.462 119.914 -0.484 0.000 3.336 153 V HA 0.627 4.746 4.120 -0.002 0.000 0.314 153 V C -0.035 175.927 176.094 -0.219 0.000 1.088 153 V CA -0.589 61.471 62.300 -0.400 0.000 1.033 153 V CB 2.015 33.509 31.823 -0.548 0.000 1.181 153 V HN 0.526 nan 8.190 nan 0.000 0.449 154 D N 0.452 120.765 120.400 -0.145 0.000 2.505 154 D HA 0.346 4.985 4.640 -0.002 0.000 0.250 154 D C 0.779 177.071 176.300 -0.015 0.000 1.164 154 D CA -0.399 53.563 54.000 -0.064 0.000 0.870 154 D CB 1.682 42.455 40.800 -0.045 0.000 1.160 154 D HN 0.616 nan 8.370 nan 0.000 0.549 155 L N 2.990 124.216 121.223 0.005 0.000 2.187 155 L HA -0.199 4.140 4.340 -0.002 0.000 0.213 155 L C 1.944 178.841 176.870 0.044 0.000 1.100 155 L CA 0.986 55.855 54.840 0.049 0.000 0.765 155 L CB -0.070 42.029 42.059 0.066 0.000 0.904 155 L HN 0.237 nan 8.230 nan 0.000 0.437 156 K N -0.077 120.338 120.400 0.025 0.000 2.057 156 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 156 K C 1.856 178.467 176.600 0.019 0.000 1.049 156 K CA 1.200 57.499 56.287 0.019 0.000 0.931 156 K CB -0.404 32.103 32.500 0.011 0.000 0.714 156 K HN 0.028 nan 8.250 nan 0.000 0.440 157 L N -0.082 121.154 121.223 0.021 0.000 2.046 157 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 157 L C 2.071 178.966 176.870 0.041 0.000 1.077 157 L CA 1.183 56.040 54.840 0.028 0.000 0.747 157 L CB -0.575 41.504 42.059 0.034 0.000 0.896 157 L HN -0.048 nan 8.230 nan 0.000 0.432 158 V N -0.489 119.465 119.914 0.065 0.000 2.287 158 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 158 V C 2.513 178.615 176.094 0.013 0.000 1.053 158 V CA 2.106 64.448 62.300 0.071 0.000 1.027 158 V CB -0.627 31.270 31.823 0.123 0.000 0.646 158 V HN 0.567 nan 8.190 nan 0.000 0.447 159 E N -0.158 120.048 120.200 0.010 0.000 2.077 159 E HA -0.310 4.039 4.350 -0.002 0.000 0.193 159 E C 2.318 178.904 176.600 -0.023 0.000 0.989 159 E CA 1.640 58.028 56.400 -0.020 0.000 0.800 159 E CB -0.101 29.594 29.700 -0.008 0.000 0.746 159 E HN 0.697 nan 8.360 nan 0.000 0.452 160 Q N 0.020 119.815 119.800 -0.009 0.000 2.119 160 Q HA -0.190 4.149 4.340 -0.002 0.000 0.201 160 Q C 1.995 177.986 176.000 -0.015 0.000 0.972 160 Q CA 1.478 57.276 55.803 -0.010 0.000 0.847 160 Q CB 0.132 28.869 28.738 -0.002 0.000 0.903 160 Q HN 0.377 nan 8.270 nan 0.000 0.433 161 Q N -0.419 119.371 119.800 -0.017 0.000 2.435 161 Q HA 0.022 4.361 4.340 -0.002 0.000 0.207 161 Q C -0.085 175.885 176.000 -0.049 0.000 0.956 161 Q CA 0.366 56.151 55.803 -0.030 0.000 0.917 161 Q CB 0.467 29.185 28.738 -0.032 0.000 0.997 161 Q HN 0.276 nan 8.270 nan 0.000 0.497 162 N N 0.669 119.335 118.700 -0.056 0.000 2.765 162 N HA 0.119 4.858 4.740 -0.002 0.000 0.277 162 N C -2.204 173.269 175.510 -0.062 0.000 1.750 162 N CA -0.850 52.153 53.050 -0.079 0.000 0.827 162 N CB 1.275 39.685 38.487 -0.128 0.000 1.200 162 N HN 0.091 nan 8.380 nan 0.000 0.494 163 P HA -0.124 nan 4.420 nan 0.000 0.219 163 P C 0.934 178.240 177.300 0.010 0.000 1.146 163 P CA 0.965 64.057 63.100 -0.013 0.000 0.808 163 P CB 0.554 32.251 31.700 -0.005 0.000 0.779 164 K N -0.175 120.255 120.400 0.051 0.000 2.486 164 K HA 0.091 4.410 4.320 -0.002 0.000 0.194 164 K C 0.507 177.219 176.600 0.185 0.000 1.033 164 K CA 0.142 56.521 56.287 0.152 0.000 1.004 164 K CB -0.079 32.639 32.500 0.364 0.000 0.798 164 K HN 0.126 nan 8.250 nan 0.000 0.495 165 V N 3.292 123.237 119.914 0.051 0.000 2.387 165 V HA 0.034 4.153 4.120 -0.002 0.000 0.260 165 V C 0.439 176.505 176.094 -0.046 0.000 1.054 165 V CA -0.158 62.130 62.300 -0.019 0.000 0.967 165 V CB 0.234 31.925 31.823 -0.220 0.000 1.036 165 V HN 0.117 nan 8.190 nan 0.000 0.481 166 K N 3.864 124.237 120.400 -0.044 0.000 2.180 166 K HA 0.327 4.646 4.320 -0.002 0.000 0.251 166 K C 0.145 176.706 176.600 -0.065 0.000 1.014 166 K CA -0.682 55.569 56.287 -0.061 0.000 0.913 166 K CB 0.517 32.969 32.500 -0.079 0.000 1.008 166 K HN 0.448 nan 8.250 nan 0.000 0.490 167 L N 1.814 122.999 121.223 -0.063 0.000 2.615 167 L HA -0.067 4.272 4.340 -0.002 0.000 0.284 167 L C 0.760 177.585 176.870 -0.076 0.000 1.237 167 L CA 2.056 56.855 54.840 -0.070 0.000 0.905 167 L CB -0.764 41.253 42.059 -0.070 0.000 1.149 167 L HN 0.992 nan 8.230 nan 0.000 0.499 168 G N 3.090 111.838 108.800 -0.086 0.000 2.137 168 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.237 168 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.237 168 G C 0.961 175.831 174.900 -0.049 0.000 1.002 168 G CA 0.346 45.386 45.100 -0.099 0.000 0.702 168 G HN 2.079 nan 8.290 nan 0.000 0.515 169 G N -1.183 107.629 108.800 0.019 0.000 2.295 169 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.287 169 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.287 169 G C 0.294 175.239 174.900 0.074 0.000 1.055 169 G CA 0.891 46.083 45.100 0.152 0.000 0.922 169 G HN 0.823 nan 8.290 nan 0.000 0.503 170 R N -0.917 119.548 120.500 -0.057 0.000 2.474 170 R HA 0.675 5.014 4.340 -0.002 0.000 0.295 170 R C -0.968 175.211 176.300 -0.202 0.000 0.980 170 R CA -0.810 55.196 56.100 -0.156 0.000 0.934 170 R CB 1.670 31.886 30.300 -0.141 0.000 1.101 170 R HN 0.404 nan 8.270 nan 0.000 0.469 171 Y N 0.010 119.982 120.300 -0.546 0.000 2.441 171 Y HA 0.315 4.864 4.550 -0.002 0.000 0.334 171 Y C -1.302 174.407 175.900 -0.319 0.000 1.061 171 Y CA -0.307 57.519 58.100 -0.457 0.000 1.032 171 Y CB 2.183 40.293 38.460 -0.584 0.000 1.266 171 Y HN 0.480 nan 8.280 nan 0.000 0.441 172 T N 8.158 122.138 114.554 -0.956 0.000 2.841 172 T HA 0.388 4.737 4.350 -0.002 0.000 0.285 172 T C -2.927 171.273 174.700 -0.835 0.000 0.991 172 T CA -1.538 60.170 62.100 -0.654 0.000 0.966 172 T CB 1.724 70.382 68.868 -0.350 0.000 0.962 172 T HN 0.356 nan 8.240 nan 0.000 0.438 173 P HA 0.178 nan 4.420 nan 0.000 0.265 173 P C 0.311 177.501 177.300 -0.184 0.000 1.193 173 P CA -0.158 62.810 63.100 -0.219 0.000 0.765 173 P CB 0.447 32.155 31.700 0.013 0.000 0.823 174 M N 2.240 121.765 119.600 -0.124 0.000 2.441 174 M HA 0.007 4.486 4.480 -0.002 0.000 0.244 174 M C 0.678 176.955 176.300 -0.037 0.000 1.122 174 M CA 0.917 56.166 55.300 -0.084 0.000 1.041 174 M CB -0.190 32.371 32.600 -0.064 0.000 1.438 174 M HN 0.262 nan 8.290 nan 0.000 0.484 175 D N -1.553 118.838 120.400 -0.014 0.000 2.479 175 D HA 0.168 4.807 4.640 -0.002 0.000 0.218 175 D C -0.060 176.240 176.300 -0.000 0.000 1.177 175 D CA -0.159 53.840 54.000 -0.002 0.000 0.830 175 D CB -0.356 40.451 40.800 0.012 0.000 1.014 175 D HN 0.353 nan 8.370 nan 0.000 0.503 176 c N -1.344 117.252 118.600 -0.005 0.000 3.275 176 c HA 0.637 5.206 4.570 -0.002 0.000 0.340 176 c C -1.415 172.667 174.090 -0.013 0.000 1.366 176 c CA -1.131 55.196 56.329 -0.004 0.000 1.227 176 c CB 0.815 43.330 42.510 0.009 0.000 1.512 176 c HN 0.054 nan 8.230 nan 0.000 0.461 177 I N 3.063 123.623 120.570 -0.018 0.000 2.307 177 I HA 0.404 4.573 4.170 -0.002 0.000 0.289 177 I C 0.628 176.723 176.117 -0.036 0.000 1.021 177 I CA 0.584 61.868 61.300 -0.027 0.000 1.224 177 I CB 1.145 39.125 38.000 -0.033 0.000 1.376 177 I HN 0.893 nan 8.210 nan 0.000 0.470 178 S N 8.909 124.595 115.700 -0.025 0.000 2.499 178 S HA 0.448 4.917 4.470 -0.002 0.000 0.279 178 S C -1.203 173.328 174.600 -0.115 0.000 1.219 178 S CA -1.086 57.086 58.200 -0.048 0.000 1.062 178 S CB 1.045 64.279 63.200 0.057 0.000 0.978 178 S HN 0.499 nan 8.310 nan 0.000 0.489 179 P HA 0.102 nan 4.420 nan 0.000 0.249 179 P C -0.614 176.532 177.300 -0.257 0.000 1.229 179 P CA 0.169 63.091 63.100 -0.296 0.000 0.788 179 P CB -0.061 31.417 31.700 -0.370 0.000 1.072 180 H N 1.140 120.230 119.070 0.034 0.000 2.685 180 H HA 0.328 4.883 4.556 -0.002 0.000 0.286 180 H C 0.045 175.434 175.328 0.101 0.000 1.102 180 H CA -0.431 55.644 56.048 0.046 0.000 1.254 180 H CB 0.644 30.427 29.762 0.035 0.000 1.397 180 H HN 0.062 nan 8.280 nan 0.000 0.473 181 K N 3.092 123.617 120.400 0.207 0.000 2.296 181 K HA 0.295 4.614 4.320 -0.002 0.000 0.257 181 K C -0.414 176.367 176.600 0.302 0.000 1.088 181 K CA -0.400 56.042 56.287 0.258 0.000 0.980 181 K CB 1.038 33.661 32.500 0.205 0.000 1.430 181 K HN 0.200 nan 8.250 nan 0.000 0.441 182 V N 2.483 122.590 119.914 0.322 0.000 2.383 182 V HA 0.338 4.457 4.120 -0.002 0.000 0.275 182 V C 0.156 176.279 176.094 0.048 0.000 1.036 182 V CA -0.877 61.515 62.300 0.153 0.000 0.889 182 V CB 1.169 33.081 31.823 0.149 0.000 0.985 182 V HN 0.701 nan 8.190 nan 0.000 0.459 183 A N 6.926 129.451 122.820 -0.491 0.000 2.260 183 A HA 0.758 5.077 4.320 -0.002 0.000 0.314 183 A C -0.358 177.056 177.584 -0.284 0.000 1.257 183 A CA -0.458 51.119 52.037 -0.767 0.000 0.871 183 A CB 0.218 18.395 19.000 -1.371 0.000 1.166 183 A HN 0.794 nan 8.150 nan 0.000 0.522 184 I N 4.467 125.040 120.570 0.005 0.000 2.312 184 I HA 0.228 4.397 4.170 -0.002 0.000 0.290 184 I C -0.680 175.468 176.117 0.051 0.000 1.008 184 I CA -0.486 60.844 61.300 0.050 0.000 1.226 184 I CB 0.998 39.129 38.000 0.217 0.000 1.371 184 I HN 0.405 nan 8.210 nan 0.000 0.468 185 I N 7.742 128.281 120.570 -0.053 0.000 2.321 185 I HA 0.409 4.578 4.170 -0.002 0.000 0.291 185 I C 0.093 176.241 176.117 0.051 0.000 0.998 185 I CA -0.597 60.724 61.300 0.035 0.000 1.227 185 I CB 1.285 39.326 38.000 0.068 0.000 1.368 185 I HN 0.406 nan 8.210 nan 0.000 0.466 186 I N 8.232 128.807 120.570 0.008 0.000 2.382 186 I HA 0.276 4.445 4.170 -0.002 0.000 0.285 186 I C -2.220 173.963 176.117 0.109 0.000 1.007 186 I CA -1.878 59.402 61.300 -0.032 0.000 1.142 186 I CB 2.101 39.935 38.000 -0.277 0.000 1.289 186 I HN 0.252 nan 8.210 nan 0.000 0.453 187 P HA 0.141 nan 4.420 nan 0.000 0.271 187 P C -1.089 176.457 177.300 0.409 0.000 1.216 187 P CA 0.229 63.496 63.100 0.279 0.000 0.776 187 P CB 0.956 32.837 31.700 0.302 0.000 0.881 188 F N 2.628 122.744 119.950 0.276 0.000 2.628 188 F HA 0.599 5.125 4.527 -0.002 0.000 0.309 188 F C -0.980 174.994 175.800 0.290 0.000 1.108 188 F CA -0.853 57.268 58.000 0.201 0.000 0.971 188 F CB 2.214 41.244 39.000 0.050 0.000 1.279 188 F HN 0.299 nan 8.300 nan 0.000 0.441 189 R N 5.132 125.382 120.500 -0.416 0.000 2.792 189 R HA 0.204 4.543 4.340 -0.002 0.000 0.285 189 R C -1.057 174.870 176.300 -0.622 0.000 1.207 189 R CA -0.272 55.683 56.100 -0.241 0.000 1.091 189 R CB 0.807 31.226 30.300 0.198 0.000 1.263 189 R HN 0.950 nan 8.270 nan 0.000 0.403 190 N N 3.478 121.847 118.700 -0.552 0.000 2.696 190 N HA -0.184 4.555 4.740 -0.002 0.000 0.256 190 N C -0.833 174.335 175.510 -0.570 0.000 1.031 190 N CA 0.437 53.253 53.050 -0.390 0.000 0.730 190 N CB 0.113 38.477 38.487 -0.206 0.000 0.894 190 N HN 0.626 nan 8.380 nan 0.000 0.544 191 R N 0.935 120.925 120.500 -0.850 0.000 2.599 191 R HA 0.040 4.379 4.340 -0.002 0.000 0.451 191 R C 1.082 177.333 176.300 -0.081 0.000 0.988 191 R CA -0.330 55.421 56.100 -0.583 0.000 1.085 191 R CB 0.260 30.153 30.300 -0.678 0.000 1.452 191 R HN 0.399 nan 8.270 nan 0.000 0.596 192 Q N 1.390 121.257 119.800 0.111 0.000 2.077 192 Q HA -0.175 4.164 4.340 -0.002 0.000 0.206 192 Q C 1.448 177.518 176.000 0.117 0.000 0.989 192 Q CA 1.905 57.841 55.803 0.220 0.000 0.853 192 Q CB 0.269 29.096 28.738 0.149 0.000 0.907 192 Q HN 0.151 nan 8.270 nan 0.000 0.418 193 E N -0.696 119.537 120.200 0.055 0.000 2.085 193 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 193 E C 2.016 178.793 176.600 0.295 0.000 0.994 193 E CA 1.339 57.802 56.400 0.105 0.000 0.801 193 E CB -0.377 29.381 29.700 0.098 0.000 0.743 193 E HN 0.549 nan 8.360 nan 0.000 0.453 194 H N 0.586 119.724 119.070 0.113 0.000 2.353 194 H HA -0.021 4.534 4.556 -0.002 0.000 0.300 194 H C 2.204 177.670 175.328 0.231 0.000 1.090 194 H CA 0.594 56.729 56.048 0.145 0.000 1.327 194 H CB -0.571 29.183 29.762 -0.013 0.000 1.383 194 H HN 0.079 nan 8.280 nan 0.000 0.508 195 L N 0.618 122.027 121.223 0.309 0.000 2.012 195 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 195 L C 2.087 179.092 176.870 0.225 0.000 1.073 195 L CA 1.662 56.624 54.840 0.204 0.000 0.748 195 L CB -0.228 41.854 42.059 0.039 0.000 0.891 195 L HN 0.270 nan 8.230 nan 0.000 0.431 196 K N -0.927 119.563 120.400 0.150 0.000 2.009 196 K HA -0.246 4.073 4.320 -0.002 0.000 0.210 196 K C 1.971 178.671 176.600 0.167 0.000 1.049 196 K CA 2.057 58.392 56.287 0.081 0.000 0.929 196 K CB -0.444 32.008 32.500 -0.080 0.000 0.714 196 K HN 0.281 nan 8.250 nan 0.000 0.440 197 Y N -0.885 119.564 120.300 0.248 0.000 2.165 197 Y HA -0.283 4.266 4.550 -0.002 0.000 0.286 197 Y C 2.365 178.544 175.900 0.465 0.000 1.155 197 Y CA 1.172 59.487 58.100 0.358 0.000 1.164 197 Y CB -0.266 38.467 38.460 0.455 0.000 0.978 197 Y HN 0.279 nan 8.280 nan 0.000 0.513 198 W N 0.684 122.211 121.300 0.379 0.000 2.335 198 W HA -0.244 4.415 4.660 -0.002 0.000 0.311 198 W C 1.852 178.477 176.519 0.177 0.000 1.213 198 W CA 1.904 59.398 57.345 0.249 0.000 1.274 198 W CB -0.442 29.094 29.460 0.126 0.000 1.148 198 W HN -0.039 nan 8.180 nan 0.000 0.498 199 L N -0.781 120.748 121.223 0.509 0.000 2.083 199 L HA -0.248 4.091 4.340 -0.002 0.000 0.209 199 L C 2.414 179.415 176.870 0.218 0.000 1.083 199 L CA 1.610 56.673 54.840 0.371 0.000 0.752 199 L CB -1.377 40.934 42.059 0.420 0.000 0.899 199 L HN 0.101 nan 8.230 nan 0.000 0.433 200 Y N -0.167 120.168 120.300 0.058 0.000 2.165 200 Y HA -0.323 4.226 4.550 -0.002 0.000 0.286 200 Y C 2.307 178.091 175.900 -0.194 0.000 1.155 200 Y CA 1.672 59.709 58.100 -0.104 0.000 1.164 200 Y CB -0.416 37.907 38.460 -0.228 0.000 0.978 200 Y HN 0.050 nan 8.280 nan 0.000 0.513 201 Y N -1.576 118.699 120.300 -0.041 0.000 2.269 201 Y HA -0.130 4.419 4.550 -0.002 0.000 0.294 201 Y C 2.288 177.933 175.900 -0.425 0.000 1.120 201 Y CA 0.375 58.323 58.100 -0.253 0.000 1.159 201 Y CB -0.104 38.294 38.460 -0.104 0.000 1.024 201 Y HN 0.073 nan 8.280 nan 0.000 0.532 202 L N -0.601 120.321 121.223 -0.501 0.000 2.156 202 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 202 L C 2.208 178.732 176.870 -0.576 0.000 1.095 202 L CA 1.693 56.056 54.840 -0.795 0.000 0.770 202 L CB -1.293 39.803 42.059 -1.605 0.000 0.914 202 L HN 0.395 nan 8.230 nan 0.000 0.439 203 H N 0.087 118.963 119.070 -0.323 0.000 2.319 203 H HA -0.097 4.458 4.556 -0.002 0.000 0.299 203 H C -0.333 174.864 175.328 -0.218 0.000 1.092 203 H CA 1.662 57.609 56.048 -0.169 0.000 1.302 203 H CB -1.350 28.394 29.762 -0.030 0.000 1.373 203 H HN 0.245 nan 8.280 nan 0.000 0.497 204 P HA -0.084 nan 4.420 nan 0.000 0.217 204 P C 1.805 178.991 177.300 -0.191 0.000 1.150 204 P CA 1.013 64.018 63.100 -0.158 0.000 0.832 204 P CB -0.064 31.521 31.700 -0.190 0.000 0.787 205 I N -1.303 119.119 120.570 -0.247 0.000 2.179 205 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 205 I C 2.186 178.128 176.117 -0.291 0.000 1.088 205 I CA 1.358 62.495 61.300 -0.271 0.000 1.357 205 I CB -0.621 37.166 38.000 -0.354 0.000 1.051 205 I HN -0.117 nan 8.210 nan 0.000 0.409 206 L N -0.111 120.874 121.223 -0.396 0.000 2.131 206 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 206 L C 2.550 179.308 176.870 -0.187 0.000 1.092 206 L CA 1.392 55.966 54.840 -0.444 0.000 0.759 206 L CB -0.580 40.891 42.059 -0.980 0.000 0.903 206 L HN 0.321 nan 8.230 nan 0.000 0.435 207 Q N -0.456 119.241 119.800 -0.172 0.000 2.123 207 Q HA -0.121 4.218 4.340 -0.002 0.000 0.199 207 Q C 2.336 178.296 176.000 -0.067 0.000 0.966 207 Q CA 1.046 56.714 55.803 -0.224 0.000 0.845 207 Q CB 0.036 28.481 28.738 -0.488 0.000 0.907 207 Q HN 0.412 nan 8.270 nan 0.000 0.439 208 R N 0.414 120.857 120.500 -0.095 0.000 2.189 208 R HA -0.084 4.255 4.340 -0.002 0.000 0.223 208 R C 1.649 177.926 176.300 -0.039 0.000 1.092 208 R CA 0.829 56.892 56.100 -0.061 0.000 0.989 208 R CB 0.031 30.276 30.300 -0.091 0.000 0.876 208 R HN 0.393 nan 8.270 nan 0.000 0.457 209 Q N 0.614 120.387 119.800 -0.045 0.000 2.444 209 Q HA -0.026 4.313 4.340 -0.002 0.000 0.206 209 Q C -0.237 175.805 176.000 0.071 0.000 0.948 209 Q CA 0.078 55.873 55.803 -0.013 0.000 0.946 209 Q CB 0.299 29.014 28.738 -0.038 0.000 1.027 209 Q HN 0.269 nan 8.270 nan 0.000 0.513 210 Q N 0.255 120.127 119.800 0.120 0.000 2.453 210 Q HA -0.191 4.148 4.340 -0.002 0.000 0.294 210 Q C -0.936 175.214 176.000 0.251 0.000 1.295 210 Q CA 0.334 56.255 55.803 0.197 0.000 0.853 210 Q CB -1.833 26.984 28.738 0.131 0.000 1.193 210 Q HN 0.416 nan 8.270 nan 0.000 0.461 211 L N -0.100 121.316 121.223 0.322 0.000 2.344 211 L HA 0.475 4.814 4.340 -0.002 0.000 0.272 211 L C 0.405 177.558 176.870 0.473 0.000 1.035 211 L CA -0.894 54.166 54.840 0.365 0.000 0.807 211 L CB 0.918 43.159 42.059 0.304 0.000 1.237 211 L HN -0.024 nan 8.230 nan 0.000 0.442 212 D N 1.614 122.212 120.400 0.330 0.000 2.467 212 D HA 0.294 4.933 4.640 -0.002 0.000 0.220 212 D C -1.029 175.425 176.300 0.255 0.000 1.103 212 D CA -0.132 53.974 54.000 0.177 0.000 0.886 212 D CB 0.186 41.040 40.800 0.089 0.000 1.025 212 D HN 0.321 nan 8.370 nan 0.000 0.514 213 Y N 0.805 121.220 120.300 0.191 0.000 2.662 213 Y HA 0.886 5.435 4.550 -0.002 0.000 0.335 213 Y C -0.287 175.771 175.900 0.264 0.000 1.066 213 Y CA -1.418 56.830 58.100 0.247 0.000 1.116 213 Y CB 1.291 39.884 38.460 0.221 0.000 1.308 213 Y HN 0.239 nan 8.280 nan 0.000 0.502 214 G N 1.380 110.477 108.800 0.495 0.000 2.667 214 G HA2 0.604 4.563 3.960 -0.002 0.000 0.298 214 G HA3 0.604 4.563 3.960 -0.002 0.000 0.298 214 G C -2.054 173.081 174.900 0.391 0.000 1.377 214 G CA -0.977 44.343 45.100 0.368 0.000 0.964 214 G HN 0.539 nan 8.290 nan 0.000 0.493 215 I N 1.105 121.784 120.570 0.182 0.000 2.354 215 I HA 0.381 4.550 4.170 -0.002 0.000 0.292 215 I C -1.165 174.850 176.117 -0.170 0.000 0.989 215 I CA -1.480 59.915 61.300 0.159 0.000 1.188 215 I CB 0.936 39.099 38.000 0.272 0.000 1.342 215 I HN 0.357 nan 8.210 nan 0.000 0.457 216 Y N 4.868 125.188 120.300 0.032 0.000 2.376 216 Y HA 0.400 4.949 4.550 -0.002 0.000 0.326 216 Y C 0.095 175.980 175.900 -0.025 0.000 0.970 216 Y CA -0.881 57.237 58.100 0.031 0.000 1.248 216 Y CB 1.835 40.297 38.460 0.002 0.000 1.117 216 Y HN 0.206 nan 8.280 nan 0.000 0.476 217 V N 5.866 125.810 119.914 0.050 0.000 2.334 217 V HA 0.245 4.364 4.120 -0.002 0.000 0.267 217 V C -0.117 176.000 176.094 0.038 0.000 1.040 217 V CA -0.549 61.705 62.300 -0.078 0.000 0.866 217 V CB 0.354 31.969 31.823 -0.346 0.000 1.019 217 V HN 0.470 nan 8.190 nan 0.000 0.468 218 I N 4.727 125.359 120.570 0.103 0.000 2.291 218 I HA 0.272 4.441 4.170 -0.002 0.000 0.292 218 I C 0.281 176.516 176.117 0.196 0.000 1.064 218 I CA -0.256 61.122 61.300 0.129 0.000 1.269 218 I CB 0.478 38.539 38.000 0.101 0.000 1.418 218 I HN 0.553 nan 8.210 nan 0.000 0.485 219 N N 5.789 124.610 118.700 0.202 0.000 2.457 219 N HA 0.095 4.834 4.740 -0.002 0.000 0.250 219 N C -0.207 175.452 175.510 0.249 0.000 0.982 219 N CA -0.338 52.910 53.050 0.330 0.000 0.941 219 N CB 0.934 39.603 38.487 0.304 0.000 1.120 219 N HN 0.518 nan 8.380 nan 0.000 0.505 220 Q N 2.869 122.818 119.800 0.249 0.000 2.271 220 Q HA 0.321 4.660 4.340 -0.002 0.000 0.273 220 Q C -0.414 175.698 176.000 0.187 0.000 1.051 220 Q CA -0.481 55.417 55.803 0.159 0.000 0.901 220 Q CB 0.489 29.281 28.738 0.090 0.000 1.174 220 Q HN 0.733 nan 8.270 nan 0.000 0.385 221 A N 3.529 126.443 122.820 0.157 0.000 2.296 221 A HA 0.726 5.045 4.320 -0.002 0.000 0.264 221 A C 0.545 178.211 177.584 0.137 0.000 1.097 221 A CA 0.409 52.534 52.037 0.147 0.000 0.811 221 A CB 0.058 19.137 19.000 0.131 0.000 1.072 221 A HN 1.190 nan 8.150 nan 0.000 0.495 222 G N -0.262 108.609 108.800 0.118 0.000 2.782 222 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.228 222 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.228 222 G C -0.292 174.676 174.900 0.112 0.000 1.372 222 G CA 0.142 45.305 45.100 0.104 0.000 0.862 222 G HN 0.936 nan 8.290 nan 0.000 0.547 223 E N -0.050 120.207 120.200 0.096 0.000 2.995 223 E HA 0.325 4.673 4.350 -0.002 0.000 0.203 223 E C 0.598 177.258 176.600 0.101 0.000 0.980 223 E CA 0.238 56.697 56.400 0.098 0.000 1.172 223 E CB 0.524 30.266 29.700 0.070 0.000 1.088 223 E HN 0.482 nan 8.360 nan 0.000 0.463 224 S N 0.804 116.572 115.700 0.115 0.000 2.671 224 S HA 0.338 4.807 4.470 -0.002 0.000 0.272 224 S C 0.528 175.237 174.600 0.182 0.000 1.174 224 S CA -0.702 57.558 58.200 0.101 0.000 1.004 224 S CB 0.662 63.894 63.200 0.053 0.000 1.077 224 S HN 0.208 nan 8.310 nan 0.000 0.553 225 M N 1.719 121.432 119.600 0.189 0.000 2.248 225 M HA 0.162 4.641 4.480 -0.002 0.000 0.343 225 M C -0.582 176.001 176.300 0.472 0.000 1.243 225 M CA 0.025 55.517 55.300 0.320 0.000 1.025 225 M CB -0.458 32.340 32.600 0.328 0.000 1.759 225 M HN 0.478 nan 8.290 nan 0.000 0.452 226 F N 4.252 124.358 119.950 0.260 0.000 2.518 226 F HA 0.186 4.712 4.527 -0.002 0.000 0.359 226 F C 0.347 176.237 175.800 0.150 0.000 1.118 226 F CA 0.415 58.529 58.000 0.191 0.000 1.287 226 F CB 0.252 39.326 39.000 0.124 0.000 1.132 226 F HN 0.684 nan 8.300 nan 0.000 0.587 227 N N 4.670 122.996 118.700 -0.623 0.000 2.727 227 N HA 0.181 4.920 4.740 -0.002 0.000 0.252 227 N C 0.938 176.076 175.510 -0.620 0.000 1.283 227 N CA -0.504 52.185 53.050 -0.602 0.000 0.782 227 N CB 0.409 38.261 38.487 -1.058 0.000 1.199 227 N HN 0.750 nan 8.380 nan 0.000 0.520 228 R N 2.233 122.542 120.500 -0.318 0.000 2.122 228 R HA -0.215 4.124 4.340 -0.002 0.000 0.236 228 R C 1.737 177.950 176.300 -0.145 0.000 1.129 228 R CA 2.436 58.472 56.100 -0.106 0.000 0.925 228 R CB -0.282 30.085 30.300 0.112 0.000 0.850 228 R HN 0.540 nan 8.270 nan 0.000 0.431 229 A N 0.936 123.648 122.820 -0.180 0.000 1.940 229 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 229 A C 2.152 179.688 177.584 -0.079 0.000 1.176 229 A CA 1.839 53.793 52.037 -0.138 0.000 0.631 229 A CB -0.567 18.304 19.000 -0.216 0.000 0.814 229 A HN 0.511 nan 8.150 nan 0.000 0.446 230 K N -1.002 119.279 120.400 -0.200 0.000 2.097 230 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 230 K C 1.677 178.184 176.600 -0.155 0.000 1.050 230 K CA 1.056 57.233 56.287 -0.184 0.000 0.938 230 K CB -0.203 32.109 32.500 -0.314 0.000 0.718 230 K HN 0.282 nan 8.250 nan 0.000 0.442 231 L N 1.322 122.432 121.223 -0.188 0.000 2.141 231 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 231 L C 1.951 178.815 176.870 -0.009 0.000 1.094 231 L CA 1.427 56.188 54.840 -0.131 0.000 0.763 231 L CB -0.547 41.413 42.059 -0.165 0.000 0.908 231 L HN 0.250 nan 8.230 nan 0.000 0.437 232 L N -1.226 120.038 121.223 0.067 0.000 2.156 232 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 232 L C 2.227 179.203 176.870 0.177 0.000 1.095 232 L CA 0.564 55.538 54.840 0.223 0.000 0.770 232 L CB -0.568 41.659 42.059 0.280 0.000 0.914 232 L HN 0.304 nan 8.230 nan 0.000 0.439 233 N N 0.150 118.907 118.700 0.095 0.000 2.080 233 N HA -0.139 4.600 4.740 -0.002 0.000 0.189 233 N C 1.967 177.504 175.510 0.045 0.000 1.036 233 N CA 1.192 54.307 53.050 0.108 0.000 0.846 233 N CB -0.503 38.017 38.487 0.054 0.000 1.015 233 N HN 0.032 nan 8.380 nan 0.000 0.423 234 V N 1.117 120.944 119.914 -0.144 0.000 2.317 234 V HA -0.237 3.882 4.120 -0.002 0.000 0.251 234 V C 2.367 178.369 176.094 -0.154 0.000 1.065 234 V CA 2.158 64.219 62.300 -0.399 0.000 1.049 234 V CB -1.263 30.196 31.823 -0.607 0.000 0.651 234 V HN 0.406 nan 8.190 nan 0.000 0.450 235 G N -1.236 107.544 108.800 -0.033 0.000 2.422 235 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.218 235 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.218 235 G C 1.506 176.367 174.900 -0.065 0.000 1.146 235 G CA 0.971 46.074 45.100 0.004 0.000 0.769 235 G HN 0.535 nan 8.290 nan 0.000 0.547 236 F N 1.406 121.211 119.950 -0.242 0.000 2.084 236 F HA 0.075 4.601 4.527 -0.001 0.000 0.296 236 F C 2.633 178.254 175.800 -0.300 0.000 1.111 236 F CA 1.837 59.501 58.000 -0.559 0.000 1.224 236 F CB -0.130 38.305 39.000 -0.941 0.000 0.991 236 F HN 0.004 nan 8.300 nan 0.000 0.471 237 K N -0.014 120.310 120.400 -0.126 0.000 2.026 237 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 237 K C 2.020 178.567 176.600 -0.089 0.000 1.048 237 K CA 1.533 57.741 56.287 -0.132 0.000 0.929 237 K CB -0.275 32.320 32.500 0.157 0.000 0.713 237 K HN 0.258 nan 8.250 nan 0.000 0.439 238 E N 0.589 120.777 120.200 -0.020 0.000 2.077 238 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 238 E C 1.996 178.579 176.600 -0.029 0.000 0.989 238 E CA 1.146 57.570 56.400 0.040 0.000 0.800 238 E CB -0.221 29.538 29.700 0.100 0.000 0.746 238 E HN 0.299 nan 8.360 nan 0.000 0.452 239 A N 1.170 123.834 122.820 -0.261 0.000 1.933 239 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 239 A C 2.339 179.933 177.584 0.017 0.000 1.175 239 A CA 0.981 52.716 52.037 -0.504 0.000 0.628 239 A CB -0.712 17.664 19.000 -1.040 0.000 0.814 239 A HN 0.201 nan 8.150 nan 0.000 0.444 240 L N -0.843 120.366 121.223 -0.023 0.000 2.353 240 L HA -0.145 4.194 4.340 -0.002 0.000 0.220 240 L C 1.933 178.843 176.870 0.066 0.000 1.133 240 L CA 1.120 55.990 54.840 0.051 0.000 0.798 240 L CB -0.235 41.730 42.059 -0.157 0.000 0.922 240 L HN 0.374 nan 8.230 nan 0.000 0.445 241 K N -0.803 119.641 120.400 0.073 0.000 2.487 241 K HA -0.039 4.280 4.320 -0.002 0.000 0.192 241 K C 0.681 177.360 176.600 0.131 0.000 1.027 241 K CA 0.341 56.680 56.287 0.086 0.000 1.054 241 K CB 0.201 32.754 32.500 0.088 0.000 0.824 241 K HN 0.165 nan 8.250 nan 0.000 0.510 242 D N -1.062 119.466 120.400 0.213 0.000 2.431 242 D HA 0.074 4.713 4.640 -0.002 0.000 0.227 242 D C -0.629 175.821 176.300 0.250 0.000 1.030 242 D CA 0.625 54.784 54.000 0.266 0.000 0.897 242 D CB 0.501 41.575 40.800 0.458 0.000 1.058 242 D HN -0.006 nan 8.370 nan 0.000 0.500 243 Y N 0.109 120.387 120.300 -0.037 0.000 2.713 243 Y HA 0.152 4.701 4.550 -0.002 0.000 0.335 243 Y C -1.555 174.158 175.900 -0.310 0.000 1.222 243 Y CA -1.264 56.666 58.100 -0.284 0.000 1.061 243 Y CB 1.212 39.283 38.460 -0.648 0.000 1.314 243 Y HN -0.198 nan 8.280 nan 0.000 0.453 244 D N 2.172 122.166 120.400 -0.677 0.000 2.631 244 D HA 0.112 4.751 4.640 -0.002 0.000 0.227 244 D C -0.833 175.294 176.300 -0.289 0.000 1.146 244 D CA -0.036 53.737 54.000 -0.378 0.000 1.009 244 D CB -0.778 39.814 40.800 -0.347 0.000 1.057 244 D HN 0.349 nan 8.370 nan 0.000 0.509 245 Y N 1.520 121.821 120.300 0.002 0.000 2.457 245 Y HA 0.023 4.572 4.550 -0.002 0.000 0.341 245 Y C 1.684 177.501 175.900 -0.138 0.000 1.240 245 Y CA -0.010 58.036 58.100 -0.089 0.000 1.437 245 Y CB 0.618 38.864 38.460 -0.356 0.000 1.328 245 Y HN 0.347 nan 8.280 nan 0.000 0.588 246 N N -0.562 118.139 118.700 0.002 0.000 2.160 246 N HA 0.160 4.899 4.740 -0.002 0.000 0.226 246 N C -1.134 174.393 175.510 0.028 0.000 1.256 246 N CA -0.238 52.852 53.050 0.066 0.000 0.890 246 N CB 0.466 38.999 38.487 0.077 0.000 1.116 246 N HN 0.397 nan 8.380 nan 0.000 0.517 247 c N 0.341 118.793 118.600 -0.246 0.000 2.782 247 c HA 0.757 5.326 4.570 -0.002 0.000 0.328 247 c C -2.053 171.649 174.090 -0.646 0.000 1.145 247 c CA -0.930 55.284 56.329 -0.193 0.000 1.358 247 c CB -0.171 42.322 42.510 -0.028 0.000 1.841 247 c HN 0.260 nan 8.230 nan 0.000 0.477 248 F N 4.655 124.566 119.950 -0.065 0.000 2.507 248 F HA 0.571 5.097 4.527 -0.002 0.000 0.328 248 F C 0.017 175.512 175.800 -0.509 0.000 1.136 248 F CA -0.710 57.065 58.000 -0.376 0.000 0.930 248 F CB 1.971 40.663 39.000 -0.513 0.000 1.166 248 F HN 0.339 nan 8.300 nan 0.000 0.436 249 V N 4.352 124.038 119.914 -0.380 0.000 2.370 249 V HA 0.351 4.470 4.120 -0.002 0.000 0.283 249 V C -0.633 175.225 176.094 -0.393 0.000 1.023 249 V CA -0.778 61.373 62.300 -0.250 0.000 0.857 249 V CB 0.982 32.771 31.823 -0.056 0.000 0.985 249 V HN 0.473 nan 8.190 nan 0.000 0.443 250 F N 3.270 123.300 119.950 0.132 0.000 2.361 250 F HA 0.568 5.094 4.527 -0.001 0.000 0.364 250 F C 0.587 176.438 175.800 0.084 0.000 1.120 250 F CA -0.094 57.986 58.000 0.133 0.000 1.102 250 F CB 1.742 40.866 39.000 0.207 0.000 1.183 250 F HN 0.439 nan 8.300 nan 0.000 0.476 251 S N 2.551 118.368 115.700 0.195 0.000 2.532 251 S HA 0.398 4.866 4.470 -0.002 0.000 0.299 251 S C -0.796 173.881 174.600 0.129 0.000 1.105 251 S CA -0.935 57.379 58.200 0.191 0.000 1.018 251 S CB 0.746 64.147 63.200 0.334 0.000 1.021 251 S HN 0.478 nan 8.310 nan 0.000 0.483 252 D N 2.497 122.990 120.400 0.156 0.000 2.400 252 D HA 0.023 4.662 4.640 -0.002 0.000 0.238 252 D C 1.311 177.665 176.300 0.090 0.000 1.157 252 D CA -0.013 54.066 54.000 0.133 0.000 0.889 252 D CB 1.181 42.087 40.800 0.177 0.000 1.199 252 D HN 0.294 nan 8.370 nan 0.000 0.436 253 V N 1.434 121.367 119.914 0.031 0.000 2.759 253 V HA -0.178 3.941 4.120 -0.002 0.000 0.256 253 V C 0.700 176.875 176.094 0.135 0.000 1.080 253 V CA 1.726 64.009 62.300 -0.029 0.000 1.101 253 V CB -0.298 31.555 31.823 0.049 0.000 0.698 253 V HN 0.559 nan 8.190 nan 0.000 0.477 254 D N -0.881 119.577 120.400 0.096 0.000 2.615 254 D HA 0.233 4.872 4.640 -0.002 0.000 0.236 254 D C -0.416 175.877 176.300 -0.012 0.000 1.233 254 D CA -0.229 53.710 54.000 -0.102 0.000 0.829 254 D CB 0.174 40.775 40.800 -0.332 0.000 1.024 254 D HN 0.271 nan 8.370 nan 0.000 0.490 255 L N 1.052 122.413 121.223 0.230 0.000 2.381 255 L HA 0.475 4.814 4.340 -0.002 0.000 0.274 255 L C -1.087 175.933 176.870 0.249 0.000 0.988 255 L CA -0.998 53.985 54.840 0.239 0.000 0.824 255 L CB 1.900 44.126 42.059 0.277 0.000 1.263 255 L HN 0.041 nan 8.230 nan 0.000 0.410 256 I N 5.267 125.921 120.570 0.140 0.000 2.466 256 I HA 0.431 4.600 4.170 -0.002 0.000 0.289 256 I C -2.304 173.810 176.117 -0.006 0.000 1.026 256 I CA -2.299 59.005 61.300 0.007 0.000 1.078 256 I CB 1.902 39.866 38.000 -0.059 0.000 1.249 256 I HN 0.331 nan 8.210 nan 0.000 0.429 257 P HA 0.264 nan 4.420 nan 0.000 0.271 257 P C 0.096 177.350 177.300 -0.076 0.000 1.218 257 P CA -0.287 62.815 63.100 0.005 0.000 0.780 257 P CB 1.302 33.038 31.700 0.060 0.000 0.901 258 M N 0.576 120.142 119.600 -0.057 0.000 2.428 258 M HA 0.106 4.585 4.480 -0.002 0.000 0.239 258 M C 0.598 176.856 176.300 -0.070 0.000 1.121 258 M CA 0.455 55.703 55.300 -0.087 0.000 1.019 258 M CB 0.058 32.610 32.600 -0.081 0.000 1.485 258 M HN 0.350 nan 8.290 nan 0.000 0.484 259 N N 0.825 119.501 118.700 -0.039 0.000 2.519 259 N HA 0.048 4.787 4.740 -0.002 0.000 0.291 259 N C -0.868 174.666 175.510 0.040 0.000 1.107 259 N CA -0.107 52.950 53.050 0.011 0.000 0.904 259 N CB 1.301 39.792 38.487 0.008 0.000 1.500 259 N HN 0.047 nan 8.380 nan 0.000 0.510 260 D N 1.606 122.019 120.400 0.021 0.000 2.392 260 D HA -0.080 4.559 4.640 -0.002 0.000 0.228 260 D C 0.563 176.833 176.300 -0.050 0.000 1.003 260 D CA 0.849 54.822 54.000 -0.046 0.000 0.917 260 D CB -0.200 40.532 40.800 -0.113 0.000 0.890 260 D HN 0.550 nan 8.370 nan 0.000 0.532 261 H N -0.615 118.452 119.070 -0.005 0.000 2.551 261 H HA 0.122 4.677 4.556 -0.002 0.000 0.266 261 H C 0.299 175.655 175.328 0.046 0.000 0.977 261 H CA 0.324 56.383 56.048 0.018 0.000 1.163 261 H CB -0.076 29.689 29.762 0.005 0.000 1.381 261 H HN 0.013 nan 8.280 nan 0.000 0.581 262 N N 1.491 120.278 118.700 0.145 0.000 2.868 262 N HA -0.018 4.721 4.740 -0.002 0.000 0.252 262 N C -0.886 174.743 175.510 0.198 0.000 1.130 262 N CA -0.091 53.038 53.050 0.131 0.000 1.026 262 N CB -0.077 38.470 38.487 0.100 0.000 1.335 262 N HN 0.032 nan 8.380 nan 0.000 0.516 263 T N 3.210 117.884 114.554 0.200 0.000 2.888 263 T HA -0.016 4.333 4.350 -0.002 0.000 0.301 263 T C 0.335 175.187 174.700 0.253 0.000 1.001 263 T CA 0.272 62.495 62.100 0.204 0.000 1.147 263 T CB 0.184 69.129 68.868 0.128 0.000 0.931 263 T HN 0.247 nan 8.240 nan 0.000 0.541 264 Y N 4.420 124.707 120.300 -0.020 0.000 2.851 264 Y HA 0.213 4.763 4.550 -0.001 0.000 0.369 264 Y C 1.280 177.154 175.900 -0.043 0.000 1.226 264 Y CA -0.762 57.328 58.100 -0.018 0.000 1.949 264 Y CB -0.737 37.681 38.460 -0.071 0.000 2.059 264 Y HN 0.549 nan 8.280 nan 0.000 0.420 265 R N -1.704 118.804 120.500 0.013 0.000 2.947 265 R HA 0.806 5.145 4.340 -0.002 0.000 0.253 265 R C -1.260 175.009 176.300 -0.052 0.000 1.208 265 R CA -0.770 55.232 56.100 -0.163 0.000 1.012 265 R CB 0.552 30.481 30.300 -0.619 0.000 1.267 265 R HN 0.127 nan 8.270 nan 0.000 0.473 266 c N 0.350 118.867 118.600 -0.137 0.000 2.364 266 c HA 0.707 5.275 4.570 -0.002 0.000 0.356 266 c C -0.659 173.355 174.090 -0.126 0.000 1.201 266 c CA -0.288 56.079 56.329 0.063 0.000 2.227 266 c CB 0.080 42.657 42.510 0.111 0.000 2.387 266 c HN 0.568 nan 8.230 nan 0.000 0.546 267 F N 0.016 120.013 119.950 0.077 0.000 2.679 267 F HA 0.377 4.903 4.527 -0.001 0.000 0.341 267 F C 1.566 177.421 175.800 0.092 0.000 1.095 267 F CA -0.581 57.467 58.000 0.079 0.000 1.004 267 F CB 0.739 39.779 39.000 0.067 0.000 1.388 267 F HN 0.560 nan 8.300 nan 0.000 0.505 268 S N -0.775 115.098 115.700 0.289 0.000 2.500 268 S HA -0.022 4.447 4.470 -0.002 0.000 0.239 268 S C 0.244 174.944 174.600 0.166 0.000 0.989 268 S CA 0.865 59.175 58.200 0.183 0.000 0.951 268 S CB -0.332 62.957 63.200 0.148 0.000 0.759 268 S HN 0.531 nan 8.310 nan 0.000 0.523 269 Q N 0.498 120.418 119.800 0.200 0.000 2.456 269 Q HA 0.535 4.874 4.340 -0.002 0.000 0.283 269 Q C -3.170 172.941 176.000 0.185 0.000 1.084 269 Q CA -2.431 53.459 55.803 0.144 0.000 0.801 269 Q CB 1.398 30.192 28.738 0.093 0.000 1.434 269 Q HN 0.040 nan 8.270 nan 0.000 0.419 270 P HA 0.036 nan 4.420 nan 0.000 0.265 270 P C -0.546 176.923 177.300 0.281 0.000 1.187 270 P CA 0.162 63.412 63.100 0.249 0.000 0.766 270 P CB 0.482 32.283 31.700 0.169 0.000 0.820 271 R N 2.258 122.948 120.500 0.317 0.000 2.343 271 R HA 0.269 4.608 4.340 -0.002 0.000 0.320 271 R C -0.733 175.662 176.300 0.159 0.000 0.956 271 R CA -0.414 55.789 56.100 0.171 0.000 0.836 271 R CB 0.145 30.512 30.300 0.112 0.000 1.151 271 R HN 0.537 nan 8.270 nan 0.000 0.450 272 H N 5.856 124.924 119.070 -0.003 0.000 2.640 272 H HA 0.220 4.775 4.556 -0.001 0.000 0.297 272 H C 0.494 175.723 175.328 -0.165 0.000 1.073 272 H CA -0.297 55.645 56.048 -0.176 0.000 1.305 272 H CB 0.872 30.601 29.762 -0.055 0.000 1.404 272 H HN 0.672 nan 8.280 nan 0.000 0.459 273 I N 2.929 123.316 120.570 -0.305 0.000 2.429 273 I HA -0.140 4.029 4.170 -0.002 0.000 0.247 273 I C 1.252 177.156 176.117 -0.355 0.000 1.099 273 I CA 0.487 61.593 61.300 -0.324 0.000 1.422 273 I CB 0.015 37.792 38.000 -0.372 0.000 1.112 273 I HN 0.485 nan 8.210 nan 0.000 0.430 274 S N 1.794 117.249 115.700 -0.407 0.000 4.120 274 S HA 0.161 4.630 4.470 -0.002 0.000 0.196 274 S C 1.087 175.471 174.600 -0.360 0.000 1.447 274 S CA -0.447 57.611 58.200 -0.236 0.000 0.939 274 S CB -0.177 63.003 63.200 -0.034 0.000 1.496 274 S HN 0.296 nan 8.310 nan 0.000 0.460 275 V N -1.171 118.525 119.914 -0.363 0.000 2.719 275 V HA 0.432 4.551 4.120 -0.002 0.000 0.252 275 V C 1.016 177.114 176.094 0.006 0.000 1.065 275 V CA 0.853 63.019 62.300 -0.222 0.000 1.086 275 V CB -0.774 30.957 31.823 -0.153 0.000 0.700 275 V HN 0.837 nan 8.190 nan 0.000 0.467 276 A N 0.968 123.808 122.820 0.034 0.000 3.105 276 A HA 0.752 5.071 4.320 -0.002 0.000 0.336 276 A C -0.064 177.706 177.584 0.310 0.000 1.042 276 A CA -0.542 51.589 52.037 0.157 0.000 0.851 276 A CB -0.151 18.871 19.000 0.038 0.000 1.068 276 A HN 0.467 nan 8.150 nan 0.000 0.477 277 M N 1.196 120.973 119.600 0.295 0.000 2.233 277 M HA 0.140 4.619 4.480 -0.002 0.000 0.350 277 M C 1.100 177.525 176.300 0.207 0.000 1.176 277 M CA -0.323 55.125 55.300 0.247 0.000 1.150 277 M CB 0.733 33.429 32.600 0.159 0.000 1.530 277 M HN 0.680 nan 8.290 nan 0.000 0.459 278 D N 2.111 122.583 120.400 0.120 0.000 2.178 278 D HA -0.201 4.438 4.640 -0.002 0.000 0.202 278 D C 1.301 177.463 176.300 -0.231 0.000 0.974 278 D CA 1.381 55.263 54.000 -0.196 0.000 0.841 278 D CB -0.443 40.279 40.800 -0.131 0.000 0.953 278 D HN 0.706 nan 8.370 nan 0.000 0.478 279 K N -0.108 120.151 120.400 -0.235 0.000 2.519 279 K HA -0.088 4.231 4.320 -0.002 0.000 0.196 279 K C 0.366 176.658 176.600 -0.514 0.000 1.041 279 K CA 0.658 56.696 56.287 -0.416 0.000 0.954 279 K CB -0.517 31.601 32.500 -0.637 0.000 0.774 279 K HN 0.239 nan 8.250 nan 0.000 0.480 280 F N 0.876 120.753 119.950 -0.121 0.000 2.841 280 F HA 0.313 4.839 4.527 -0.001 0.000 0.358 280 F C 0.784 176.510 175.800 -0.123 0.000 1.261 280 F CA -0.592 57.337 58.000 -0.120 0.000 1.233 280 F CB 1.327 40.249 39.000 -0.130 0.000 1.008 280 F HN 0.181 nan 8.300 nan 0.000 0.507 281 G N 0.377 109.120 108.800 -0.094 0.000 2.416 281 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.301 281 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.301 281 G C 0.514 175.337 174.900 -0.128 0.000 0.985 281 G CA 0.876 45.828 45.100 -0.246 0.000 0.934 281 G HN 0.711 nan 8.290 nan 0.000 0.513 282 F N -2.533 117.453 119.950 0.059 0.000 2.953 282 F HA -0.245 4.281 4.527 -0.002 0.000 0.292 282 F C 1.035 176.855 175.800 0.033 0.000 0.747 282 F CA 0.425 58.449 58.000 0.040 0.000 1.222 282 F CB -1.729 37.281 39.000 0.016 0.000 1.457 282 F HN 0.386 nan 8.300 nan 0.000 0.383 283 S N 0.710 116.526 115.700 0.193 0.000 2.537 283 S HA 0.696 5.165 4.470 -0.002 0.000 0.301 283 S C -0.068 174.528 174.600 -0.007 0.000 1.092 283 S CA -0.675 57.572 58.200 0.079 0.000 1.048 283 S CB 2.033 65.252 63.200 0.031 0.000 1.053 283 S HN 0.201 nan 8.310 nan 0.000 0.501 284 L N 4.472 125.662 121.223 -0.055 0.000 2.360 284 L HA 0.252 4.591 4.340 -0.002 0.000 0.276 284 L C -1.053 175.614 176.870 -0.337 0.000 1.121 284 L CA -1.542 53.202 54.840 -0.159 0.000 0.845 284 L CB 0.827 42.847 42.059 -0.065 0.000 1.143 284 L HN 0.548 nan 8.230 nan 0.000 0.452 285 P HA -0.141 nan 4.420 nan 0.000 0.223 285 P C -0.882 176.323 177.300 -0.160 0.000 1.144 285 P CA 1.276 63.975 63.100 -0.669 0.000 0.783 285 P CB -0.004 30.925 31.700 -1.285 0.000 0.771 286 Y N -7.487 112.667 120.300 -0.244 0.000 2.527 286 Y HA 0.244 4.794 4.550 -0.000 0.000 0.328 286 Y C 0.730 176.572 175.900 -0.097 0.000 1.216 286 Y CA -1.075 56.939 58.100 -0.143 0.000 1.152 286 Y CB -0.182 38.194 38.460 -0.140 0.000 1.342 286 Y HN -0.333 nan 8.280 nan 0.000 0.465 287 V N 1.805 121.745 119.914 0.044 0.000 2.439 287 V HA -0.323 3.796 4.120 -0.002 0.000 0.253 287 V C 1.142 177.171 176.094 -0.108 0.000 1.074 287 V CA 2.926 65.218 62.300 -0.013 0.000 1.076 287 V CB -0.293 31.540 31.823 0.016 0.000 0.664 287 V HN 0.946 nan 8.190 nan 0.000 0.461 288 Q N -1.184 118.518 119.800 -0.163 0.000 2.280 288 Q HA 0.171 4.510 4.340 -0.002 0.000 0.202 288 Q C 0.074 175.665 176.000 -0.681 0.000 0.903 288 Q CA -0.191 55.183 55.803 -0.715 0.000 0.948 288 Q CB -0.136 28.032 28.738 -0.951 0.000 1.058 288 Q HN 0.776 nan 8.270 nan 0.000 0.493 289 Y N 0.134 119.928 120.300 -0.843 0.000 2.544 289 Y HA 0.064 4.613 4.550 -0.003 0.000 0.330 289 Y C -0.078 175.451 175.900 -0.618 0.000 1.136 289 Y CA -0.366 57.145 58.100 -0.982 0.000 1.417 289 Y CB 0.234 38.045 38.460 -1.082 0.000 1.229 289 Y HN 0.159 nan 8.280 nan 0.000 0.532 290 F N 4.733 123.948 119.950 -1.224 0.000 2.815 290 F HA 0.474 5.000 4.527 -0.001 0.000 0.323 290 F C 0.563 175.792 175.800 -0.950 0.000 1.151 290 F CA -0.480 56.872 58.000 -1.081 0.000 1.191 290 F CB -0.017 38.697 39.000 -0.478 0.000 1.069 290 F HN 0.587 nan 8.300 nan 0.000 0.514 291 G N -0.530 107.394 108.800 -1.460 0.000 2.502 291 G HA2 0.472 4.431 3.960 -0.002 0.000 0.305 291 G HA3 0.472 4.431 3.960 -0.002 0.000 0.305 291 G C 0.731 175.503 174.900 -0.213 0.000 1.190 291 G CA 0.134 44.771 45.100 -0.772 0.000 0.933 291 G HN 0.800 nan 8.290 nan 0.000 0.503 292 G N -1.591 107.178 108.800 -0.051 0.000 5.005 292 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.251 292 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.251 292 G C -0.049 174.886 174.900 0.059 0.000 1.536 292 G CA 0.545 45.696 45.100 0.084 0.000 1.060 292 G HN 1.755 nan 8.290 nan 0.000 0.683 293 V N 1.615 121.531 119.914 0.004 0.000 2.668 293 V HA 0.742 4.861 4.120 -0.002 0.000 0.304 293 V C -0.011 176.007 176.094 -0.127 0.000 1.071 293 V CA 0.206 62.492 62.300 -0.023 0.000 0.894 293 V CB 1.572 33.388 31.823 -0.012 0.000 1.008 293 V HN 1.709 nan 8.190 nan 0.000 0.425 294 S N 2.831 118.481 115.700 -0.083 0.000 2.638 294 S HA 1.003 5.472 4.470 -0.002 0.000 0.274 294 S C -0.774 173.897 174.600 0.119 0.000 1.157 294 S CA -0.370 57.768 58.200 -0.104 0.000 0.826 294 S CB 2.454 65.390 63.200 -0.440 0.000 1.139 294 S HN 1.801 nan 8.310 nan 0.000 0.474 295 A N 0.530 123.472 122.820 0.202 0.000 2.427 295 A HA 0.792 5.111 4.320 -0.002 0.000 0.298 295 A C -1.780 176.043 177.584 0.399 0.000 1.036 295 A CA -0.548 51.646 52.037 0.263 0.000 0.701 295 A CB 1.077 20.156 19.000 0.132 0.000 1.250 295 A HN 0.719 nan 8.150 nan 0.000 0.412 296 L N 1.778 123.291 121.223 0.483 0.000 2.386 296 L HA 0.575 4.914 4.340 -0.002 0.000 0.271 296 L C 0.921 178.047 176.870 0.426 0.000 0.993 296 L CA -0.076 55.050 54.840 0.478 0.000 0.819 296 L CB 2.140 44.552 42.059 0.588 0.000 1.294 296 L HN 0.892 nan 8.230 nan 0.000 0.414 297 S N 1.756 117.660 115.700 0.339 0.000 2.587 297 S HA 0.091 4.560 4.470 -0.002 0.000 0.260 297 S C 1.160 176.018 174.600 0.429 0.000 1.353 297 S CA -0.058 58.328 58.200 0.310 0.000 0.995 297 S CB 0.542 63.881 63.200 0.230 0.000 0.912 297 S HN 0.724 nan 8.310 nan 0.000 0.568 298 K N 0.063 120.742 120.400 0.466 0.000 2.097 298 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 298 K C 1.933 178.769 176.600 0.394 0.000 1.049 298 K CA 1.366 58.014 56.287 0.601 0.000 0.933 298 K CB -0.167 32.674 32.500 0.569 0.000 0.717 298 K HN 0.592 nan 8.250 nan 0.000 0.442 299 Q N 0.358 120.322 119.800 0.273 0.000 2.187 299 Q HA -0.095 4.244 4.340 -0.002 0.000 0.199 299 Q C 1.956 178.045 176.000 0.147 0.000 0.957 299 Q CA 1.192 57.106 55.803 0.185 0.000 0.857 299 Q CB 0.088 28.909 28.738 0.139 0.000 0.929 299 Q HN 0.502 nan 8.270 nan 0.000 0.453 300 Q N -0.500 119.408 119.800 0.179 0.000 2.079 300 Q HA -0.102 4.237 4.340 -0.002 0.000 0.200 300 Q C 1.804 177.865 176.000 0.102 0.000 0.974 300 Q CA 0.984 56.870 55.803 0.137 0.000 0.840 300 Q CB -0.192 28.655 28.738 0.181 0.000 0.898 300 Q HN 0.236 nan 8.270 nan 0.000 0.430 301 F N 1.332 121.262 119.950 -0.034 0.000 2.102 301 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 301 F C 1.776 177.375 175.800 -0.335 0.000 1.105 301 F CA 1.338 59.176 58.000 -0.270 0.000 1.239 301 F CB -0.137 38.581 39.000 -0.470 0.000 0.991 301 F HN -0.041 nan 8.300 nan 0.000 0.474 302 L N -0.128 121.036 121.223 -0.100 0.000 2.017 302 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 302 L C 2.773 179.549 176.870 -0.157 0.000 1.073 302 L CA 1.579 56.330 54.840 -0.147 0.000 0.745 302 L CB -1.140 40.948 42.059 0.049 0.000 0.894 302 L HN 0.328 nan 8.230 nan 0.000 0.432 303 S N 0.828 116.481 115.700 -0.079 0.000 2.440 303 S HA -0.186 4.283 4.470 -0.002 0.000 0.240 303 S C 1.620 176.156 174.600 -0.106 0.000 1.014 303 S CA 1.398 59.559 58.200 -0.064 0.000 0.980 303 S CB -0.783 62.405 63.200 -0.021 0.000 0.775 303 S HN 0.626 nan 8.310 nan 0.000 0.499 304 I N -2.267 118.194 120.570 -0.181 0.000 3.904 304 I HA 0.441 4.610 4.170 -0.002 0.000 0.333 304 I C 0.505 176.472 176.117 -0.251 0.000 1.361 304 I CA -0.017 61.175 61.300 -0.181 0.000 1.116 304 I CB -0.626 37.274 38.000 -0.167 0.000 1.028 304 I HN 0.212 nan 8.210 nan 0.000 0.398 305 N N 2.229 120.747 118.700 -0.304 0.000 2.747 305 N HA -0.147 4.592 4.740 -0.002 0.000 0.249 305 N C 0.508 175.715 175.510 -0.505 0.000 1.107 305 N CA 1.040 53.904 53.050 -0.311 0.000 0.707 305 N CB -1.211 37.172 38.487 -0.174 0.000 1.054 305 N HN 1.056 nan 8.380 nan 0.000 0.555 306 G N -1.800 106.417 108.800 -0.971 0.000 2.598 306 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.244 306 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.244 306 G C -0.256 174.174 174.900 -0.783 0.000 1.302 306 G CA -0.003 44.137 45.100 -1.601 0.000 0.903 306 G HN 0.383 nan 8.290 nan 0.000 0.575 307 F N 2.244 121.854 119.950 -0.566 0.000 2.457 307 F HA 0.653 5.179 4.527 -0.002 0.000 0.330 307 F C -1.276 174.387 175.800 -0.229 0.000 1.069 307 F CA -2.235 55.559 58.000 -0.342 0.000 1.009 307 F CB 0.972 39.796 39.000 -0.294 0.000 1.276 307 F HN 0.358 nan 8.300 nan 0.000 0.492 308 P HA 0.154 nan 4.420 nan 0.000 0.274 308 P C -0.489 176.822 177.300 0.019 0.000 1.231 308 P CA -0.143 62.986 63.100 0.049 0.000 0.790 308 P CB 1.185 32.976 31.700 0.151 0.000 0.951 309 N N 1.301 120.007 118.700 0.010 0.000 2.220 309 N HA 0.022 4.761 4.740 -0.002 0.000 0.195 309 N C 0.338 175.773 175.510 -0.125 0.000 1.123 309 N CA 0.151 53.157 53.050 -0.074 0.000 0.874 309 N CB 0.026 38.508 38.487 -0.008 0.000 0.995 309 N HN 0.382 nan 8.380 nan 0.000 0.498 310 N N 0.428 119.130 118.700 0.004 0.000 2.313 310 N HA 0.023 4.761 4.740 -0.002 0.000 0.207 310 N C -0.871 174.567 175.510 -0.121 0.000 1.141 310 N CA 0.117 53.168 53.050 0.001 0.000 0.830 310 N CB -0.038 38.460 38.487 0.018 0.000 1.008 310 N HN 0.209 nan 8.380 nan 0.000 0.481 311 Y N -0.209 119.919 120.300 -0.287 0.000 2.491 311 Y HA 0.270 4.819 4.550 -0.003 0.000 0.334 311 Y C -0.395 175.311 175.900 -0.323 0.000 0.969 311 Y CA -1.057 56.922 58.100 -0.201 0.000 1.241 311 Y CB 0.120 38.470 38.460 -0.182 0.000 1.105 311 Y HN -0.043 nan 8.280 nan 0.000 0.503 312 W N 2.382 123.735 121.300 0.089 0.000 2.438 312 W HA 0.603 5.262 4.660 -0.003 0.000 0.324 312 W C 0.586 177.184 176.519 0.132 0.000 1.119 312 W CA 0.021 57.420 57.345 0.090 0.000 1.221 312 W CB 1.386 30.877 29.460 0.052 0.000 1.253 312 W HN 0.835 nan 8.180 nan 0.000 0.555 313 G N 1.565 110.589 108.800 0.373 0.000 2.795 313 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.664 313 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.664 313 G C -1.270 173.835 174.900 0.342 0.000 1.381 313 G CA -1.025 44.287 45.100 0.354 0.000 0.853 313 G HN 0.764 nan 8.290 nan 0.000 0.545 314 W N 1.155 122.551 121.300 0.161 0.000 2.190 314 W HA 0.519 5.178 4.660 -0.003 0.000 0.330 314 W C 0.868 177.442 176.519 0.093 0.000 1.299 314 W CA 1.993 59.414 57.345 0.127 0.000 1.215 314 W CB 0.614 30.139 29.460 0.108 0.000 1.147 314 W HN 2.391 nan 8.180 nan 0.000 0.563 315 G N 2.814 111.177 108.800 -0.728 0.000 2.692 315 G HA2 0.366 4.325 3.960 -0.002 0.000 0.686 315 G HA3 0.366 4.325 3.960 -0.002 0.000 0.686 315 G C 0.556 175.224 174.900 -0.387 0.000 1.243 315 G CA 0.056 44.650 45.100 -0.844 0.000 0.782 315 G HN 2.099 nan 8.290 nan 0.000 0.625 316 G N 0.415 108.977 108.800 -0.397 0.000 2.435 316 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.245 316 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.245 316 G C 1.546 176.133 174.900 -0.522 0.000 1.073 316 G CA 1.662 46.591 45.100 -0.284 0.000 0.638 316 G HN 2.319 nan 8.290 nan 0.000 0.521 317 E N 2.183 121.979 120.200 -0.672 0.000 2.097 317 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 317 E C 1.860 178.070 176.600 -0.649 0.000 1.000 317 E CA 2.343 58.185 56.400 -0.930 0.000 0.804 317 E CB -0.798 28.538 29.700 -0.607 0.000 0.740 317 E HN 0.607 nan 8.360 nan 0.000 0.454 318 D N 0.976 121.093 120.400 -0.471 0.000 2.178 318 D HA -0.183 4.456 4.640 -0.002 0.000 0.202 318 D C 1.345 177.493 176.300 -0.252 0.000 0.974 318 D CA 1.134 54.917 54.000 -0.362 0.000 0.841 318 D CB -0.530 40.048 40.800 -0.369 0.000 0.953 318 D HN 0.194 nan 8.370 nan 0.000 0.478 319 D N 0.594 120.851 120.400 -0.238 0.000 2.183 319 D HA -0.119 4.520 4.640 -0.002 0.000 0.203 319 D C 1.568 177.791 176.300 -0.129 0.000 0.969 319 D CA 0.940 54.868 54.000 -0.120 0.000 0.842 319 D CB -0.258 40.498 40.800 -0.073 0.000 0.957 319 D HN 0.330 nan 8.370 nan 0.000 0.484 320 D N 0.473 120.722 120.400 -0.252 0.000 2.117 320 D HA -0.088 4.551 4.640 -0.002 0.000 0.197 320 D C 2.197 178.381 176.300 -0.194 0.000 0.987 320 D CA 0.718 54.602 54.000 -0.192 0.000 0.829 320 D CB 0.022 40.615 40.800 -0.345 0.000 0.961 320 D HN 0.083 nan 8.370 nan 0.000 0.460 321 I N -0.268 120.125 120.570 -0.295 0.000 2.226 321 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 321 I C 1.975 177.887 176.117 -0.341 0.000 1.100 321 I CA 0.911 62.028 61.300 -0.305 0.000 1.374 321 I CB -0.395 37.311 38.000 -0.490 0.000 1.057 321 I HN 0.198 nan 8.210 nan 0.000 0.413 322 Y N 2.348 122.369 120.300 -0.464 0.000 2.145 322 Y HA -0.286 4.263 4.550 -0.003 0.000 0.286 322 Y C 2.436 178.074 175.900 -0.436 0.000 1.145 322 Y CA 1.777 59.533 58.100 -0.573 0.000 1.148 322 Y CB -0.300 37.904 38.460 -0.426 0.000 0.981 322 Y HN 0.185 nan 8.280 nan 0.000 0.507 323 N N 0.500 119.061 118.700 -0.231 0.000 2.149 323 N HA -0.181 4.558 4.740 -0.002 0.000 0.188 323 N C 1.825 177.033 175.510 -0.503 0.000 1.019 323 N CA 1.735 54.517 53.050 -0.447 0.000 0.857 323 N CB -0.394 37.917 38.487 -0.293 0.000 0.997 323 N HN 0.478 nan 8.380 nan 0.000 0.426 324 R N 0.691 121.056 120.500 -0.225 0.000 2.070 324 R HA 0.000 4.339 4.340 -0.002 0.000 0.233 324 R C 2.386 178.582 176.300 -0.174 0.000 1.137 324 R CA 0.869 56.928 56.100 -0.069 0.000 0.945 324 R CB -0.678 29.583 30.300 -0.065 0.000 0.845 324 R HN 0.209 nan 8.270 nan 0.000 0.430 325 L N 0.638 121.659 121.223 -0.337 0.000 2.013 325 L HA -0.255 4.084 4.340 -0.002 0.000 0.212 325 L C 2.810 179.465 176.870 -0.358 0.000 1.073 325 L CA 1.575 56.197 54.840 -0.363 0.000 0.753 325 L CB -0.838 40.878 42.059 -0.571 0.000 0.890 325 L HN 0.280 nan 8.230 nan 0.000 0.432 326 A N 0.031 122.531 122.820 -0.533 0.000 1.858 326 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 326 A C 2.158 179.625 177.584 -0.195 0.000 1.190 326 A CA 1.581 53.352 52.037 -0.444 0.000 0.617 326 A CB -1.052 17.589 19.000 -0.599 0.000 0.827 326 A HN 0.360 nan 8.150 nan 0.000 0.443 327 F N -0.712 119.144 119.950 -0.156 0.000 2.250 327 F HA -0.148 4.377 4.527 -0.004 0.000 0.301 327 F C 2.317 178.060 175.800 -0.095 0.000 1.077 327 F CA 0.599 58.537 58.000 -0.104 0.000 1.348 327 F CB 0.050 38.996 39.000 -0.090 0.000 1.040 327 F HN 0.066 nan 8.300 nan 0.000 0.509 328 R N 0.591 121.133 120.500 0.071 0.000 2.335 328 R HA 0.114 4.453 4.340 -0.002 0.000 0.223 328 R C 1.311 177.604 176.300 -0.012 0.000 0.940 328 R CA 0.654 56.760 56.100 0.011 0.000 1.086 328 R CB -0.646 29.640 30.300 -0.025 0.000 1.073 328 R HN 0.371 nan 8.270 nan 0.000 0.504 329 G N 1.089 109.878 108.800 -0.018 0.000 2.153 329 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.252 329 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.252 329 G C 0.221 175.089 174.900 -0.053 0.000 0.994 329 G CA 0.437 45.520 45.100 -0.029 0.000 0.698 329 G HN 0.259 nan 8.290 nan 0.000 0.521 330 M N 0.450 119.993 119.600 -0.094 0.000 2.444 330 M HA 0.575 5.054 4.480 -0.002 0.000 0.319 330 M C 0.542 176.752 176.300 -0.150 0.000 1.183 330 M CA -0.307 54.934 55.300 -0.099 0.000 1.032 330 M CB 1.694 34.234 32.600 -0.099 0.000 1.569 330 M HN 0.120 nan 8.290 nan 0.000 0.468 331 S N 0.343 115.986 115.700 -0.096 0.000 2.739 331 S HA 0.685 5.154 4.470 -0.002 0.000 0.306 331 S C -0.958 173.602 174.600 -0.068 0.000 1.115 331 S CA -0.872 57.275 58.200 -0.088 0.000 0.985 331 S CB 1.958 65.144 63.200 -0.023 0.000 1.133 331 S HN 0.465 nan 8.310 nan 0.000 0.541 332 V N 1.664 121.571 119.914 -0.011 0.000 2.459 332 V HA 0.544 4.663 4.120 -0.002 0.000 0.295 332 V C 0.107 176.253 176.094 0.087 0.000 1.029 332 V CA -0.498 61.849 62.300 0.078 0.000 0.874 332 V CB 1.624 33.558 31.823 0.185 0.000 0.985 332 V HN 0.824 nan 8.190 nan 0.000 0.438 333 S N 5.732 121.476 115.700 0.073 0.000 2.578 333 S HA 0.759 5.228 4.470 -0.002 0.000 0.283 333 S C -0.425 174.137 174.600 -0.063 0.000 1.195 333 S CA -0.622 57.562 58.200 -0.028 0.000 1.050 333 S CB 0.676 63.815 63.200 -0.101 0.000 1.012 333 S HN 0.744 nan 8.310 nan 0.000 0.511 334 R N 2.305 122.739 120.500 -0.111 0.000 2.668 334 R HA 0.485 4.823 4.340 -0.002 0.000 0.272 334 R C -2.721 173.488 176.300 -0.151 0.000 1.019 334 R CA -1.633 54.400 56.100 -0.112 0.000 0.894 334 R CB 1.915 32.212 30.300 -0.005 0.000 1.228 334 R HN 0.535 nan 8.270 nan 0.000 0.460 335 P HA 0.074 nan 4.420 nan 0.000 0.278 335 P C -0.993 176.262 177.300 -0.075 0.000 1.258 335 P CA -0.568 62.464 63.100 -0.112 0.000 0.811 335 P CB 0.647 32.289 31.700 -0.098 0.000 1.063 336 N N -0.397 118.268 118.700 -0.057 0.000 2.371 336 N HA 0.044 4.783 4.740 -0.002 0.000 0.243 336 N C 1.099 176.570 175.510 -0.066 0.000 1.287 336 N CA -0.348 52.671 53.050 -0.051 0.000 0.911 336 N CB 0.632 39.092 38.487 -0.046 0.000 1.142 336 N HN 0.359 nan 8.380 nan 0.000 0.451 337 A N 1.391 124.176 122.820 -0.059 0.000 2.032 337 A HA -0.110 4.209 4.320 -0.002 0.000 0.221 337 A C 2.097 179.598 177.584 -0.139 0.000 1.165 337 A CA 1.353 53.346 52.037 -0.074 0.000 0.645 337 A CB -0.664 18.313 19.000 -0.038 0.000 0.807 337 A HN 0.542 nan 8.150 nan 0.000 0.453 338 V N 0.936 120.771 119.914 -0.131 0.000 2.273 338 V HA -0.218 3.901 4.120 -0.002 0.000 0.242 338 V C 2.505 178.498 176.094 -0.169 0.000 1.035 338 V CA 1.744 63.940 62.300 -0.174 0.000 1.013 338 V CB -0.838 30.904 31.823 -0.135 0.000 0.652 338 V HN 0.765 nan 8.190 nan 0.000 0.452 339 I N 0.087 120.587 120.570 -0.116 0.000 2.454 339 I HA -0.038 4.130 4.170 -0.002 0.000 0.254 339 I C 2.057 178.133 176.117 -0.069 0.000 1.156 339 I CA 1.947 63.200 61.300 -0.078 0.000 1.433 339 I CB -1.027 36.956 38.000 -0.028 0.000 1.082 339 I HN 0.302 nan 8.210 nan 0.000 0.432 340 G N 1.585 110.331 108.800 -0.091 0.000 2.956 340 G HA2 0.025 3.984 3.960 -0.002 0.000 0.207 340 G HA3 0.025 3.984 3.960 -0.002 0.000 0.207 340 G C 0.553 175.394 174.900 -0.098 0.000 1.162 340 G CA -0.374 44.674 45.100 -0.087 0.000 0.796 340 G HN 0.361 nan 8.290 nan 0.000 0.527 341 K N 1.061 121.357 120.400 -0.174 0.000 2.448 341 K HA 0.339 4.658 4.320 -0.002 0.000 0.278 341 K C 0.241 176.813 176.600 -0.048 0.000 1.009 341 K CA 0.516 56.663 56.287 -0.233 0.000 0.995 341 K CB 0.602 32.772 32.500 -0.551 0.000 0.917 341 K HN 0.251 nan 8.250 nan 0.000 0.481 342 T N 0.679 115.288 114.554 0.091 0.000 2.894 342 T HA 0.400 4.749 4.350 -0.002 0.000 0.309 342 T C -0.816 173.994 174.700 0.182 0.000 1.208 342 T CA -1.151 61.015 62.100 0.110 0.000 1.016 342 T CB 1.335 70.265 68.868 0.103 0.000 1.192 342 T HN 0.492 nan 8.240 nan 0.000 0.491 343 R N 1.759 122.350 120.500 0.152 0.000 2.460 343 R HA 0.400 4.739 4.340 -0.002 0.000 0.303 343 R C -0.358 176.055 176.300 0.188 0.000 0.968 343 R CA -0.910 55.304 56.100 0.191 0.000 0.889 343 R CB 1.125 31.549 30.300 0.208 0.000 1.123 343 R HN 0.715 nan 8.270 nan 0.000 0.455 344 H N 4.029 123.108 119.070 0.016 0.000 2.467 344 H HA 0.265 4.821 4.556 -0.001 0.000 0.326 344 H C -0.363 174.827 175.328 -0.231 0.000 1.094 344 H CA -0.683 55.309 56.048 -0.092 0.000 1.253 344 H CB 0.983 30.683 29.762 -0.104 0.000 1.439 344 H HN 0.481 nan 8.280 nan 0.000 0.479 345 I N 6.009 126.009 120.570 -0.950 0.000 2.436 345 I HA 0.061 4.230 4.170 -0.002 0.000 0.289 345 I C 0.797 176.468 176.117 -0.743 0.000 1.083 345 I CA -0.033 60.610 61.300 -1.094 0.000 1.372 345 I CB 0.213 37.341 38.000 -1.453 0.000 1.408 345 I HN 0.420 nan 8.210 nan 0.000 0.516 346 R N 5.582 125.860 120.500 -0.370 0.000 2.502 346 R HA 0.107 4.446 4.340 -0.002 0.000 0.292 346 R C -0.468 175.798 176.300 -0.056 0.000 0.998 346 R CA 0.381 56.374 56.100 -0.179 0.000 1.056 346 R CB 0.058 30.307 30.300 -0.085 0.000 0.939 346 R HN 0.685 nan 8.270 nan 0.000 0.411 347 H N -1.658 117.390 119.070 -0.037 0.000 3.014 347 H HA 0.389 4.943 4.556 -0.002 0.000 0.337 347 H C -1.158 174.175 175.328 0.008 0.000 1.320 347 H CA -1.087 54.971 56.048 0.017 0.000 1.128 347 H CB 0.789 30.613 29.762 0.104 0.000 1.862 347 H HN 0.489 nan 8.280 nan 0.000 0.536 348 S N 0.625 116.395 115.700 0.117 0.000 2.687 348 S HA 0.573 5.041 4.470 -0.002 0.000 0.283 348 S C -0.113 174.565 174.600 0.131 0.000 1.170 348 S CA -1.230 56.993 58.200 0.039 0.000 1.008 348 S CB 1.040 64.247 63.200 0.012 0.000 1.026 348 S HN 0.644 nan 8.310 nan 0.000 0.541 349 R N 1.558 122.068 120.500 0.018 0.000 2.623 349 R HA 0.260 4.599 4.340 -0.002 0.000 0.271 349 R C -0.360 175.940 176.300 -0.000 0.000 1.043 349 R CA 0.327 56.425 56.100 -0.002 0.000 1.083 349 R CB -0.253 29.993 30.300 -0.090 0.000 0.974 349 R HN 0.611 nan 8.270 nan 0.000 0.436 350 D N 1.922 122.312 120.400 -0.017 0.000 2.210 350 D HA 0.067 4.706 4.640 -0.002 0.000 0.249 350 D C 0.033 176.321 176.300 -0.020 0.000 1.078 350 D CA -0.448 53.521 54.000 -0.052 0.000 0.875 350 D CB 1.458 42.180 40.800 -0.130 0.000 1.175 350 D HN 0.177 nan 8.370 nan 0.000 0.440 351 K N 1.655 122.047 120.400 -0.012 0.000 2.355 351 K HA -0.064 4.255 4.320 -0.002 0.000 0.270 351 K C 0.262 176.888 176.600 0.043 0.000 1.003 351 K CA 0.114 56.410 56.287 0.015 0.000 0.957 351 K CB 0.455 32.962 32.500 0.011 0.000 0.939 351 K HN 0.313 nan 8.250 nan 0.000 0.482 352 K N 0.983 121.430 120.400 0.077 0.000 3.509 352 K HA -0.199 4.120 4.320 -0.002 0.000 0.302 352 K C -0.359 176.360 176.600 0.199 0.000 1.355 352 K CA 1.212 57.578 56.287 0.131 0.000 0.953 352 K CB -1.721 30.859 32.500 0.134 0.000 1.321 352 K HN 0.767 nan 8.250 nan 0.000 0.461 353 N N 1.127 119.927 118.700 0.168 0.000 2.598 353 N HA 0.095 4.834 4.740 -0.002 0.000 0.295 353 N C -0.979 174.665 175.510 0.224 0.000 1.729 353 N CA -0.142 53.053 53.050 0.242 0.000 0.877 353 N CB 0.642 39.235 38.487 0.176 0.000 1.405 353 N HN 0.077 nan 8.380 nan 0.000 0.491 354 E N 0.446 120.750 120.200 0.174 0.000 2.392 354 E HA 0.253 4.602 4.350 -0.002 0.000 0.259 354 E C -2.273 174.460 176.600 0.222 0.000 1.108 354 E CA -1.480 54.995 56.400 0.127 0.000 0.916 354 E CB 0.126 29.881 29.700 0.093 0.000 0.989 354 E HN 0.225 nan 8.360 nan 0.000 0.432 355 P HA -0.102 nan 4.420 nan 0.000 0.261 355 P C -0.705 176.770 177.300 0.291 0.000 1.173 355 P CA 0.261 63.572 63.100 0.353 0.000 0.760 355 P CB 0.305 32.142 31.700 0.229 0.000 0.783 356 N N 5.518 124.394 118.700 0.294 0.000 2.415 356 N HA 0.095 4.834 4.740 -0.002 0.000 0.246 356 N C -1.388 174.202 175.510 0.133 0.000 1.078 356 N CA -2.441 50.722 53.050 0.189 0.000 0.942 356 N CB 0.254 38.840 38.487 0.166 0.000 1.140 356 N HN 0.219 nan 8.380 nan 0.000 0.501 357 P HA -0.162 nan 4.420 nan 0.000 0.221 357 P C 0.315 177.732 177.300 0.195 0.000 1.145 357 P CA 1.285 64.518 63.100 0.221 0.000 0.795 357 P CB 0.436 32.242 31.700 0.176 0.000 0.775 358 Q N -0.226 119.628 119.800 0.091 0.000 2.451 358 Q HA -0.009 4.330 4.340 -0.002 0.000 0.206 358 Q C 2.374 178.358 176.000 -0.028 0.000 0.947 358 Q CA 0.150 55.979 55.803 0.044 0.000 0.937 358 Q CB -0.322 28.408 28.738 -0.013 0.000 1.025 358 Q HN 0.412 nan 8.270 nan 0.000 0.511 359 R N 0.087 120.514 120.500 -0.122 0.000 2.127 359 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 359 R C 1.250 177.424 176.300 -0.211 0.000 1.134 359 R CA 1.526 57.513 56.100 -0.188 0.000 0.975 359 R CB -0.576 29.551 30.300 -0.289 0.000 0.865 359 R HN 0.148 nan 8.270 nan 0.000 0.447 360 F N 1.610 121.628 119.950 0.113 0.000 2.113 360 F HA -0.077 4.449 4.527 -0.001 0.000 0.297 360 F C 2.278 178.148 175.800 0.116 0.000 1.103 360 F CA 1.399 59.459 58.000 0.099 0.000 1.248 360 F CB -0.578 38.467 39.000 0.075 0.000 0.999 360 F HN 0.073 nan 8.300 nan 0.000 0.475 361 D N 0.136 120.697 120.400 0.267 0.000 2.144 361 D HA -0.118 4.521 4.640 -0.002 0.000 0.200 361 D C 2.271 178.716 176.300 0.241 0.000 0.978 361 D CA 1.147 55.287 54.000 0.233 0.000 0.833 361 D CB -0.039 40.831 40.800 0.116 0.000 0.961 361 D HN 0.070 nan 8.370 nan 0.000 0.470 362 R N 0.075 120.635 120.500 0.100 0.000 2.070 362 R HA -0.065 4.273 4.340 -0.002 0.000 0.233 362 R C 2.607 179.050 176.300 0.237 0.000 1.137 362 R CA 1.560 57.694 56.100 0.057 0.000 0.945 362 R CB -0.601 29.527 30.300 -0.286 0.000 0.845 362 R HN 0.415 nan 8.270 nan 0.000 0.430 363 I N -2.099 118.623 120.570 0.253 0.000 2.756 363 I HA -0.023 4.146 4.170 -0.002 0.000 0.262 363 I C 1.959 178.179 176.117 0.172 0.000 1.225 363 I CA 1.361 62.790 61.300 0.215 0.000 1.472 363 I CB -0.277 37.797 38.000 0.124 0.000 1.094 363 I HN -0.039 nan 8.210 nan 0.000 0.454 364 A N 0.541 123.478 122.820 0.194 0.000 2.119 364 A HA -0.032 4.287 4.320 -0.002 0.000 0.216 364 A C 1.147 178.663 177.584 -0.112 0.000 1.152 364 A CA 0.829 52.902 52.037 0.061 0.000 0.708 364 A CB -0.818 18.218 19.000 0.060 0.000 0.805 364 A HN 0.675 nan 8.150 nan 0.000 0.460 365 H N -1.564 117.573 119.070 0.112 0.000 2.510 365 H HA 0.208 4.763 4.556 -0.001 0.000 0.266 365 H C 1.367 176.761 175.328 0.110 0.000 1.146 365 H CA 0.464 56.567 56.048 0.092 0.000 0.993 365 H CB 0.049 29.841 29.762 0.050 0.000 1.727 365 H HN 0.259 nan 8.280 nan 0.000 0.590 366 T N -0.047 114.666 114.554 0.265 0.000 2.759 366 T HA -0.209 4.140 4.350 -0.002 0.000 0.269 366 T C 2.060 176.877 174.700 0.194 0.000 1.042 366 T CA 1.322 63.588 62.100 0.276 0.000 1.140 366 T CB 0.180 69.248 68.868 0.334 0.000 0.864 366 T HN 0.407 nan 8.240 nan 0.000 0.455 367 K N 0.863 121.319 120.400 0.093 0.000 2.034 367 K HA -0.234 4.085 4.320 -0.002 0.000 0.214 367 K C 2.031 178.500 176.600 -0.218 0.000 1.051 367 K CA 1.905 57.900 56.287 -0.487 0.000 0.931 367 K CB -0.084 32.055 32.500 -0.601 0.000 0.715 367 K HN 0.243 nan 8.250 nan 0.000 0.446 368 E N -0.721 119.439 120.200 -0.067 0.000 2.274 368 E HA -0.085 4.264 4.350 -0.002 0.000 0.194 368 E C 1.627 178.226 176.600 -0.001 0.000 0.996 368 E CA 1.540 57.926 56.400 -0.022 0.000 0.840 368 E CB 0.115 29.843 29.700 0.046 0.000 0.772 368 E HN 0.595 nan 8.360 nan 0.000 0.491 369 T N -2.518 112.053 114.554 0.027 0.000 2.971 369 T HA 0.088 4.437 4.350 -0.002 0.000 0.252 369 T C 1.746 176.460 174.700 0.022 0.000 1.022 369 T CA 0.150 62.268 62.100 0.030 0.000 0.980 369 T CB -0.196 68.704 68.868 0.054 0.000 1.044 369 T HN 0.218 nan 8.240 nan 0.000 0.501 370 M N 0.605 120.217 119.600 0.019 0.000 2.374 370 M HA 0.218 4.697 4.480 -0.002 0.000 0.264 370 M C 1.821 178.103 176.300 -0.029 0.000 1.067 370 M CA 1.240 56.542 55.300 0.004 0.000 1.103 370 M CB -0.912 31.700 32.600 0.020 0.000 1.402 370 M HN 0.123 nan 8.290 nan 0.000 0.444 371 L N 0.037 121.238 121.223 -0.036 0.000 2.093 371 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 371 L C 2.306 179.158 176.870 -0.030 0.000 1.085 371 L CA 1.053 55.868 54.840 -0.042 0.000 0.755 371 L CB -0.341 41.691 42.059 -0.044 0.000 0.904 371 L HN 0.397 nan 8.230 nan 0.000 0.435 372 S N -2.040 113.649 115.700 -0.018 0.000 2.497 372 S HA -0.013 4.456 4.470 -0.002 0.000 0.218 372 S C 0.365 174.965 174.600 0.001 0.000 1.023 372 S CA -0.156 58.039 58.200 -0.008 0.000 0.913 372 S CB 0.154 63.352 63.200 -0.003 0.000 0.800 372 S HN 0.281 nan 8.310 nan 0.000 0.505 373 D N 1.011 121.414 120.400 0.004 0.000 2.412 373 D HA 0.570 5.209 4.640 -0.002 0.000 0.224 373 D C 0.208 176.505 176.300 -0.006 0.000 1.093 373 D CA 0.122 54.131 54.000 0.016 0.000 0.850 373 D CB 0.397 41.221 40.800 0.039 0.000 1.046 373 D HN 0.289 nan 8.370 nan 0.000 0.507 374 G N 2.131 110.921 108.800 -0.018 0.000 2.392 374 G HA2 0.000 3.959 3.960 -0.002 0.000 0.260 374 G HA3 0.000 3.959 3.960 -0.002 0.000 0.260 374 G C 0.124 174.990 174.900 -0.056 0.000 1.226 374 G CA -0.297 44.764 45.100 -0.067 0.000 0.913 374 G HN 0.398 nan 8.290 nan 0.000 0.483 375 L N 1.421 122.572 121.223 -0.122 0.000 2.081 375 L HA -0.050 4.289 4.340 -0.002 0.000 0.212 375 L C 2.479 179.357 176.870 0.013 0.000 1.080 375 L CA 3.074 57.883 54.840 -0.052 0.000 0.754 375 L CB -0.858 41.120 42.059 -0.136 0.000 0.893 375 L HN 0.702 nan 8.230 nan 0.000 0.433 376 N N -1.495 117.197 118.700 -0.013 0.000 2.457 376 N HA -0.100 4.639 4.740 -0.002 0.000 0.180 376 N C 1.250 176.775 175.510 0.026 0.000 1.050 376 N CA 1.131 54.187 53.050 0.011 0.000 0.906 376 N CB -0.645 37.839 38.487 -0.006 0.000 0.968 376 N HN 0.498 nan 8.380 nan 0.000 0.445 377 S N -1.181 114.537 115.700 0.029 0.000 2.650 377 S HA 0.256 4.725 4.470 -0.002 0.000 0.240 377 S C 0.186 174.829 174.600 0.072 0.000 1.007 377 S CA -0.849 57.377 58.200 0.043 0.000 0.984 377 S CB -0.442 62.779 63.200 0.035 0.000 0.910 377 S HN 0.202 nan 8.310 nan 0.000 0.509 378 L N 4.067 125.345 121.223 0.091 0.000 2.462 378 L HA 0.529 4.868 4.340 -0.002 0.000 0.272 378 L C -0.172 176.816 176.870 0.195 0.000 1.166 378 L CA 0.948 55.879 54.840 0.152 0.000 0.880 378 L CB 0.442 42.611 42.059 0.184 0.000 1.142 378 L HN 0.428 nan 8.230 nan 0.000 0.473 379 T N 2.899 117.586 114.554 0.222 0.000 2.886 379 T HA 0.749 5.098 4.350 -0.002 0.000 0.292 379 T C -0.779 174.096 174.700 0.292 0.000 1.012 379 T CA -0.461 61.741 62.100 0.170 0.000 0.982 379 T CB 1.298 70.222 68.868 0.093 0.000 1.018 379 T HN 0.747 nan 8.240 nan 0.000 0.451 380 Y N 0.032 120.373 120.300 0.068 0.000 2.750 380 Y HA 0.777 5.326 4.550 -0.002 0.000 0.335 380 Y C -1.777 174.162 175.900 0.066 0.000 1.252 380 Y CA -1.773 56.371 58.100 0.074 0.000 1.064 380 Y CB 1.445 39.949 38.460 0.073 0.000 1.321 380 Y HN 0.571 nan 8.280 nan 0.000 0.451 381 M N 2.852 122.571 119.600 0.199 0.000 2.106 381 M HA 0.327 4.806 4.480 -0.002 0.000 0.288 381 M C -1.387 175.033 176.300 0.199 0.000 0.941 381 M CA -0.692 54.664 55.300 0.094 0.000 0.934 381 M CB 1.788 34.434 32.600 0.076 0.000 1.551 381 M HN 0.635 nan 8.290 nan 0.000 0.437 382 V N 5.292 125.322 119.914 0.193 0.000 2.479 382 V HA 0.056 4.175 4.120 -0.002 0.000 0.281 382 V C 1.413 177.585 176.094 0.131 0.000 1.031 382 V CA 0.354 62.780 62.300 0.211 0.000 1.038 382 V CB 0.645 32.592 31.823 0.207 0.000 0.981 382 V HN 0.799 nan 8.190 nan 0.000 0.478 383 L N 3.604 124.903 121.223 0.127 0.000 2.298 383 L HA 0.347 4.686 4.340 -0.002 0.000 0.209 383 L C 0.919 177.839 176.870 0.082 0.000 1.084 383 L CA 0.669 55.567 54.840 0.096 0.000 0.816 383 L CB 0.199 42.317 42.059 0.098 0.000 0.967 383 L HN 0.758 nan 8.230 nan 0.000 0.460 384 E N -0.535 119.719 120.200 0.091 0.000 2.388 384 E HA 0.353 4.702 4.350 -0.002 0.000 0.282 384 E C -1.874 174.771 176.600 0.075 0.000 1.026 384 E CA -0.445 55.998 56.400 0.070 0.000 0.820 384 E CB 2.573 32.310 29.700 0.063 0.000 1.226 384 E HN -0.252 nan 8.360 nan 0.000 0.432 385 V N 3.461 123.404 119.914 0.048 0.000 2.444 385 V HA 0.385 4.504 4.120 -0.002 0.000 0.294 385 V C -0.729 175.351 176.094 -0.023 0.000 1.022 385 V CA -0.567 61.758 62.300 0.041 0.000 0.850 385 V CB 1.626 33.482 31.823 0.055 0.000 0.992 385 V HN 0.618 nan 8.190 nan 0.000 0.426 386 Q N 4.399 124.164 119.800 -0.059 0.000 2.337 386 Q HA 0.619 4.958 4.340 -0.002 0.000 0.266 386 Q C -0.936 174.888 176.000 -0.293 0.000 1.023 386 Q CA -0.979 54.687 55.803 -0.229 0.000 0.829 386 Q CB 2.809 31.348 28.738 -0.332 0.000 1.306 386 Q HN 0.460 nan 8.270 nan 0.000 0.449 387 R N 2.268 122.545 120.500 -0.371 0.000 2.246 387 R HA 0.367 4.706 4.340 -0.002 0.000 0.332 387 R C -1.114 174.906 176.300 -0.466 0.000 0.974 387 R CA -0.350 55.565 56.100 -0.309 0.000 0.837 387 R CB 0.523 30.712 30.300 -0.186 0.000 1.145 387 R HN 0.589 nan 8.270 nan 0.000 0.467 388 Y N 2.979 123.046 120.300 -0.388 0.000 2.458 388 Y HA 0.269 4.818 4.550 -0.002 0.000 0.322 388 Y C -0.941 174.786 175.900 -0.289 0.000 1.259 388 Y CA -2.056 55.796 58.100 -0.414 0.000 1.302 388 Y CB 0.779 38.770 38.460 -0.783 0.000 1.314 388 Y HN 0.369 nan 8.280 nan 0.000 0.509 389 P HA -0.095 nan 4.420 nan 0.000 0.222 389 P C 0.769 178.056 177.300 -0.022 0.000 1.147 389 P CA 1.567 64.646 63.100 -0.035 0.000 0.790 389 P CB 0.480 32.169 31.700 -0.017 0.000 0.780 390 L N -2.417 118.826 121.223 0.034 0.000 2.616 390 L HA 0.184 4.523 4.340 -0.002 0.000 0.229 390 L C 0.533 177.669 176.870 0.443 0.000 1.110 390 L CA -0.150 54.806 54.840 0.194 0.000 0.884 390 L CB -0.038 42.212 42.059 0.320 0.000 1.115 390 L HN 0.047 nan 8.230 nan 0.000 0.481 391 Y N -4.553 115.838 120.300 0.153 0.000 2.774 391 Y HA 0.425 4.974 4.550 -0.002 0.000 0.346 391 Y C -0.950 174.976 175.900 0.043 0.000 1.222 391 Y CA -1.393 56.754 58.100 0.079 0.000 1.088 391 Y CB 0.537 39.029 38.460 0.053 0.000 1.354 391 Y HN -0.355 nan 8.280 nan 0.000 0.455 392 T N 2.455 117.024 114.554 0.025 0.000 2.795 392 T HA 0.392 4.741 4.350 -0.002 0.000 0.282 392 T C -1.043 173.758 174.700 0.169 0.000 0.980 392 T CA -0.813 61.258 62.100 -0.048 0.000 1.012 392 T CB 0.999 69.718 68.868 -0.248 0.000 0.936 392 T HN 0.604 nan 8.240 nan 0.000 0.457 393 K N 4.090 124.610 120.400 0.199 0.000 2.367 393 K HA 0.483 4.802 4.320 -0.002 0.000 0.263 393 K C -0.952 175.739 176.600 0.152 0.000 1.000 393 K CA -0.563 55.871 56.287 0.244 0.000 0.891 393 K CB 0.507 33.252 32.500 0.408 0.000 1.117 393 K HN 0.572 nan 8.250 nan 0.000 0.443 394 I N 4.280 124.937 120.570 0.144 0.000 2.330 394 I HA 0.121 4.290 4.170 -0.002 0.000 0.286 394 I C -0.242 175.958 176.117 0.138 0.000 1.025 394 I CA -0.566 60.819 61.300 0.142 0.000 1.197 394 I CB 1.726 39.825 38.000 0.164 0.000 1.358 394 I HN 0.507 nan 8.210 nan 0.000 0.467 395 T N 6.574 121.210 114.554 0.138 0.000 2.729 395 T HA 0.405 4.754 4.350 -0.002 0.000 0.296 395 T C 0.071 174.859 174.700 0.146 0.000 0.928 395 T CA -0.442 61.746 62.100 0.146 0.000 1.045 395 T CB 0.837 69.791 68.868 0.142 0.000 0.902 395 T HN 0.407 nan 8.240 nan 0.000 0.500 396 V N 0.512 120.514 119.914 0.147 0.000 2.914 396 V HA 0.750 4.869 4.120 -0.002 0.000 0.314 396 V C -0.832 175.357 176.094 0.158 0.000 1.084 396 V CA -1.259 61.142 62.300 0.168 0.000 0.963 396 V CB 2.305 34.218 31.823 0.149 0.000 1.025 396 V HN 0.639 nan 8.190 nan 0.000 0.432 397 D N 2.506 123.015 120.400 0.182 0.000 2.427 397 D HA 0.406 5.045 4.640 -0.002 0.000 0.226 397 D C 0.431 176.853 176.300 0.202 0.000 1.076 397 D CA -0.614 53.485 54.000 0.165 0.000 0.849 397 D CB 1.332 42.215 40.800 0.137 0.000 1.052 397 D HN 0.776 nan 8.370 nan 0.000 0.515 398 I N 1.220 121.911 120.570 0.202 0.000 3.889 398 I HA 0.545 4.714 4.170 -0.002 0.000 0.332 398 I C 0.883 177.210 176.117 0.351 0.000 1.493 398 I CA -0.429 61.016 61.300 0.242 0.000 1.158 398 I CB -0.156 37.927 38.000 0.139 0.000 1.117 398 I HN 0.445 nan 8.210 nan 0.000 0.411 399 G N 2.065 111.022 108.800 0.262 0.000 2.741 399 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.222 399 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.222 399 G C -0.193 174.754 174.900 0.078 0.000 1.364 399 G CA -0.132 45.085 45.100 0.196 0.000 0.866 399 G HN 0.778 nan 8.290 nan 0.000 0.555 400 T N -2.088 112.322 114.554 -0.240 0.000 2.916 400 T HA 0.728 5.077 4.350 -0.002 0.000 0.292 400 T C -3.093 170.910 174.700 -1.162 0.000 1.064 400 T CA -1.404 60.258 62.100 -0.730 0.000 1.011 400 T CB 2.285 70.934 68.868 -0.365 0.000 1.152 400 T HN 0.533 nan 8.240 nan 0.000 0.510 401 P HA 0.143 nan 4.420 nan 0.000 0.255 401 P C -0.284 176.694 177.300 -0.536 0.000 1.173 401 P CA 0.421 62.740 63.100 -1.302 0.000 0.780 401 P CB 0.020 31.256 31.700 -0.774 0.000 0.758 402 S N 0.000 115.520 115.700 -0.299 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 402 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 402 S CB 0.000 63.205 63.200 0.008 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517