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 2j4z_1_B DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHAPSSR RTTLCGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSKPSNCQN 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.229 176.300 -0.119 0.000 0.893 126 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 126 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 127 Q N -0.494 119.172 119.800 -0.223 0.000 2.070 127 Q HA -0.257 4.081 4.340 -0.003 0.000 0.177 127 Q C -0.900 174.744 176.000 -0.593 0.000 2.921 127 Q CA 2.440 57.985 55.803 -0.429 0.000 0.206 127 Q CB -0.976 27.558 28.738 -0.340 0.000 0.258 127 Q HN 0.591 nan 8.270 nan 0.000 0.373 128 W N 0.149 121.361 121.300 -0.147 0.000 2.666 128 W HA 0.765 5.422 4.660 -0.005 0.000 0.334 128 W C -0.381 175.768 176.519 -0.617 0.000 1.051 128 W CA -0.265 56.887 57.345 -0.323 0.000 1.224 128 W CB 2.110 31.455 29.460 -0.192 0.000 1.405 128 W HN 0.458 nan 8.180 nan 0.000 0.513 129 A N 2.218 124.776 122.820 -0.438 0.000 2.574 129 A HA 0.425 4.743 4.320 -0.003 0.000 0.297 129 A C -0.249 177.085 177.584 -0.417 0.000 1.062 129 A CA -0.700 51.034 52.037 -0.506 0.000 0.686 129 A CB 1.472 20.349 19.000 -0.205 0.000 1.285 129 A HN 0.729 nan 8.150 nan 0.000 0.403 130 L N 0.967 122.020 121.223 -0.283 0.000 2.189 130 L HA -0.141 4.197 4.340 -0.003 0.000 0.214 130 L C 1.954 178.884 176.870 0.100 0.000 1.097 130 L CA 2.570 57.406 54.840 -0.007 0.000 0.764 130 L CB -0.514 41.511 42.059 -0.056 0.000 0.900 130 L HN 0.870 nan 8.230 nan 0.000 0.436 131 E N -1.034 119.167 120.200 0.002 0.000 2.204 131 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 131 E C 1.280 177.858 176.600 -0.037 0.000 0.989 131 E CA 1.049 57.444 56.400 -0.008 0.000 0.824 131 E CB -0.253 29.422 29.700 -0.042 0.000 0.756 131 E HN 0.552 nan 8.360 nan 0.000 0.477 132 D N -0.062 120.277 120.400 -0.101 0.000 2.350 132 D HA -0.030 4.608 4.640 -0.003 0.000 0.216 132 D C -0.137 175.835 176.300 -0.546 0.000 0.968 132 D CA 0.832 54.633 54.000 -0.331 0.000 0.894 132 D CB -0.057 40.485 40.800 -0.430 0.000 0.909 132 D HN 0.062 nan 8.370 nan 0.000 0.520 133 F N 0.036 119.987 119.950 0.002 0.000 2.561 133 F HA 0.331 4.857 4.527 -0.002 0.000 0.321 133 F C 0.506 176.307 175.800 0.001 0.000 1.065 133 F CA -1.308 56.701 58.000 0.015 0.000 0.934 133 F CB 1.572 40.590 39.000 0.031 0.000 1.215 133 F HN -0.392 nan 8.300 nan 0.000 0.471 134 E N 2.422 122.729 120.200 0.179 0.000 2.073 134 E HA 0.449 4.798 4.350 -0.003 0.000 0.269 134 E C -1.154 175.498 176.600 0.087 0.000 0.917 134 E CA -0.695 55.759 56.400 0.091 0.000 0.757 134 E CB 0.656 30.384 29.700 0.047 0.000 1.111 134 E HN 0.424 nan 8.360 nan 0.000 0.410 135 I N 3.601 124.204 120.570 0.054 0.000 2.575 135 I HA 0.271 4.439 4.170 -0.003 0.000 0.285 135 I C 1.027 177.154 176.117 0.018 0.000 1.085 135 I CA 0.427 61.733 61.300 0.010 0.000 1.403 135 I CB 1.447 39.379 38.000 -0.112 0.000 1.409 135 I HN 0.590 nan 8.210 nan 0.000 0.557 136 G N 4.882 113.711 108.800 0.049 0.000 3.122 136 G HA2 0.534 4.492 3.960 -0.003 0.000 0.180 136 G HA3 0.534 4.492 3.960 -0.003 0.000 0.180 136 G C -0.463 174.515 174.900 0.131 0.000 1.279 136 G CA -0.932 44.202 45.100 0.056 0.000 0.987 136 G HN 0.674 nan 8.290 nan 0.000 0.589 137 R N -0.123 120.437 120.500 0.100 0.000 2.738 137 R HA 0.350 4.689 4.340 -0.003 0.000 0.268 137 R C -2.619 173.773 176.300 0.153 0.000 1.062 137 R CA -0.676 55.498 56.100 0.124 0.000 1.158 137 R CB -0.154 30.185 30.300 0.066 0.000 1.046 137 R HN 0.116 nan 8.270 nan 0.000 0.493 138 P HA 0.046 nan 4.420 nan 0.000 0.272 138 P C -0.256 176.998 177.300 -0.077 0.000 1.240 138 P CA -0.254 62.772 63.100 -0.124 0.000 0.791 138 P CB 0.549 32.154 31.700 -0.159 0.000 0.978 139 L N -0.370 120.775 121.223 -0.129 0.000 2.878 139 L HA 0.475 4.813 4.340 -0.003 0.000 0.253 139 L C 0.785 177.634 176.870 -0.036 0.000 1.135 139 L CA 0.091 54.912 54.840 -0.031 0.000 0.943 139 L CB 0.556 42.624 42.059 0.015 0.000 1.307 139 L HN 0.549 nan 8.230 nan 0.000 0.545 140 G N 0.336 109.080 108.800 -0.094 0.000 2.473 140 G HA2 0.352 4.310 3.960 -0.003 0.000 0.298 140 G HA3 0.352 4.310 3.960 -0.003 0.000 0.298 140 G C -1.834 173.016 174.900 -0.083 0.000 1.575 140 G CA -0.628 44.456 45.100 -0.025 0.000 0.846 140 G HN -0.249 nan 8.290 nan 0.000 0.585 141 K N 0.717 121.101 120.400 -0.027 0.000 2.376 141 K HA 0.766 5.085 4.320 -0.003 0.000 0.257 141 K C 0.120 176.711 176.600 -0.017 0.000 0.939 141 K CA -0.534 55.731 56.287 -0.037 0.000 0.809 141 K CB 2.283 34.776 32.500 -0.012 0.000 1.121 141 K HN 0.874 nan 8.250 nan 0.000 0.425 142 G N 0.870 109.654 108.800 -0.028 0.000 2.816 142 G HA2 0.272 4.231 3.960 -0.003 0.000 0.288 142 G HA3 0.272 4.231 3.960 -0.003 0.000 0.288 142 G C 0.412 175.294 174.900 -0.030 0.000 1.334 142 G CA -0.475 44.614 45.100 -0.018 0.000 0.978 142 G HN 0.383 nan 8.290 nan 0.000 0.493 143 K N -0.865 119.519 120.400 -0.026 0.000 2.211 143 K HA 0.140 4.459 4.320 -0.003 0.000 0.203 143 K C 1.087 177.463 176.600 -0.374 0.000 1.050 143 K CA 1.353 57.530 56.287 -0.184 0.000 0.945 143 K CB -0.272 32.084 32.500 -0.240 0.000 0.732 143 K HN 0.359 nan 8.250 nan 0.000 0.451 144 F N -1.138 118.773 119.950 -0.064 0.000 2.661 144 F HA 0.416 4.942 4.527 -0.003 0.000 0.306 144 F C 0.899 176.381 175.800 -0.530 0.000 1.094 144 F CA 0.194 58.103 58.000 -0.150 0.000 1.254 144 F CB 1.364 40.343 39.000 -0.034 0.000 1.040 144 F HN 0.096 nan 8.300 nan 0.000 0.562 145 G N -0.340 108.153 108.800 -0.511 0.000 2.345 145 G HA2 0.152 4.110 3.960 -0.003 0.000 0.285 145 G HA3 0.152 4.110 3.960 -0.003 0.000 0.285 145 G C -1.787 172.865 174.900 -0.414 0.000 1.297 145 G CA -0.972 43.513 45.100 -1.025 0.000 0.875 145 G HN -0.085 nan 8.290 nan 0.000 0.506 146 N N -1.644 116.874 118.700 -0.303 0.000 2.629 146 N HA 0.730 5.469 4.740 -0.003 0.000 0.279 146 N C -1.454 173.927 175.510 -0.215 0.000 1.344 146 N CA -0.370 52.549 53.050 -0.218 0.000 0.789 146 N CB 2.294 40.633 38.487 -0.247 0.000 1.508 146 N HN 1.069 nan 8.380 nan 0.000 0.516 147 V N 0.962 120.664 119.914 -0.354 0.000 2.686 147 V HA 0.618 4.736 4.120 -0.003 0.000 0.306 147 V C -1.839 174.040 176.094 -0.357 0.000 1.065 147 V CA -0.394 61.790 62.300 -0.194 0.000 0.894 147 V CB 0.954 32.727 31.823 -0.084 0.000 1.004 147 V HN 0.584 nan 8.190 nan 0.000 0.424 148 Y N 5.019 125.320 120.300 0.001 0.000 2.562 148 Y HA 0.682 5.230 4.550 -0.003 0.000 0.343 148 Y C -0.176 175.698 175.900 -0.044 0.000 1.025 148 Y CA -1.172 56.926 58.100 -0.004 0.000 1.082 148 Y CB 1.833 40.300 38.460 0.012 0.000 1.264 148 Y HN 0.670 nan 8.280 nan 0.000 0.478 149 L N 2.388 123.656 121.223 0.076 0.000 2.331 149 L HA 0.757 5.095 4.340 -0.003 0.000 0.278 149 L C -0.331 176.511 176.870 -0.046 0.000 1.106 149 L CA 0.029 54.795 54.840 -0.123 0.000 0.824 149 L CB -0.260 41.663 42.059 -0.226 0.000 1.142 149 L HN 0.752 nan 8.230 nan 0.000 0.443 150 A N 5.745 128.517 122.820 -0.080 0.000 2.593 150 A HA 0.883 5.201 4.320 -0.003 0.000 0.290 150 A C -1.138 176.450 177.584 0.006 0.000 1.126 150 A CA -0.831 51.213 52.037 0.011 0.000 0.695 150 A CB 1.365 20.413 19.000 0.079 0.000 1.290 150 A HN 0.751 nan 8.150 nan 0.000 0.414 151 R N 0.746 121.298 120.500 0.087 0.000 2.574 151 R HA 0.419 4.758 4.340 -0.003 0.000 0.288 151 R C -1.000 175.378 176.300 0.130 0.000 1.004 151 R CA -0.351 55.791 56.100 0.071 0.000 0.895 151 R CB 1.587 31.894 30.300 0.011 0.000 1.191 151 R HN 0.889 nan 8.270 nan 0.000 0.444 152 E N 3.647 123.918 120.200 0.119 0.000 2.299 152 E HA 0.008 4.356 4.350 -0.003 0.000 0.272 152 E C 0.111 176.681 176.600 -0.050 0.000 1.043 152 E CA 0.024 56.392 56.400 -0.053 0.000 0.895 152 E CB 0.936 30.634 29.700 -0.004 0.000 1.011 152 E HN 0.565 nan 8.360 nan 0.000 0.432 153 K N 2.829 123.165 120.400 -0.107 0.000 2.127 153 K HA -0.237 4.081 4.320 -0.003 0.000 0.208 153 K C 1.732 178.301 176.600 -0.051 0.000 1.047 153 K CA 1.372 57.620 56.287 -0.065 0.000 0.927 153 K CB 0.064 32.516 32.500 -0.080 0.000 0.716 153 K HN 0.547 nan 8.250 nan 0.000 0.450 154 Q N 0.188 119.948 119.800 -0.067 0.000 1.838 154 Q HA -0.065 4.274 4.340 -0.003 0.000 0.242 154 Q C 2.295 178.286 176.000 -0.016 0.000 0.966 154 Q CA 1.786 57.560 55.803 -0.049 0.000 0.870 154 Q CB -0.757 27.941 28.738 -0.068 0.000 0.911 154 Q HN 0.349 nan 8.270 nan 0.000 0.434 155 S N 0.746 116.446 115.700 0.001 0.000 2.493 155 S HA -0.098 4.370 4.470 -0.003 0.000 0.243 155 S C 0.512 175.157 174.600 0.076 0.000 0.991 155 S CA 0.869 59.087 58.200 0.030 0.000 0.957 155 S CB -0.036 63.178 63.200 0.025 0.000 0.756 155 S HN 0.258 nan 8.310 nan 0.000 0.521 156 K N -0.629 119.813 120.400 0.070 0.000 3.209 156 K HA -0.173 4.145 4.320 -0.003 0.000 0.289 156 K C -0.376 176.297 176.600 0.123 0.000 1.191 156 K CA 0.602 56.931 56.287 0.070 0.000 0.851 156 K CB -2.551 29.976 32.500 0.046 0.000 1.242 156 K HN 0.602 nan 8.250 nan 0.000 0.480 157 F N 1.739 121.683 119.950 -0.010 0.000 2.506 157 F HA 0.271 4.796 4.527 -0.003 0.000 0.371 157 F C 0.987 176.796 175.800 0.015 0.000 1.078 157 F CA -0.835 57.160 58.000 -0.007 0.000 1.195 157 F CB 0.357 39.333 39.000 -0.040 0.000 1.099 157 F HN 0.015 nan 8.300 nan 0.000 0.548 158 I N 7.391 127.646 120.570 -0.525 0.000 2.575 158 I HA 0.248 4.416 4.170 -0.003 0.000 0.285 158 I C -0.490 175.255 176.117 -0.621 0.000 1.085 158 I CA -0.316 60.720 61.300 -0.440 0.000 1.403 158 I CB 0.750 38.576 38.000 -0.290 0.000 1.409 158 I HN 0.594 nan 8.210 nan 0.000 0.557 159 L N 4.219 125.263 121.223 -0.298 0.000 2.933 159 L HA 0.900 5.238 4.340 -0.003 0.000 0.271 159 L C -1.026 175.818 176.870 -0.043 0.000 1.071 159 L CA -0.891 53.888 54.840 -0.103 0.000 0.938 159 L CB 1.375 43.450 42.059 0.026 0.000 1.534 159 L HN 0.482 nan 8.230 nan 0.000 0.396 160 A N 0.842 123.709 122.820 0.078 0.000 2.318 160 A HA 0.821 5.139 4.320 -0.003 0.000 0.324 160 A C -1.181 176.424 177.584 0.034 0.000 1.170 160 A CA -0.364 51.712 52.037 0.065 0.000 0.810 160 A CB 1.074 20.157 19.000 0.137 0.000 1.198 160 A HN 0.845 nan 8.150 nan 0.000 0.484 161 L N 2.380 123.621 121.223 0.030 0.000 2.277 161 L HA 0.442 4.780 4.340 -0.003 0.000 0.284 161 L C 0.127 177.035 176.870 0.063 0.000 1.028 161 L CA -0.163 54.671 54.840 -0.010 0.000 0.835 161 L CB 0.934 42.964 42.059 -0.048 0.000 1.215 161 L HN 0.682 nan 8.230 nan 0.000 0.425 162 K N 4.152 124.548 120.400 -0.006 0.000 2.258 162 K HA 0.547 4.866 4.320 -0.003 0.000 0.284 162 K C -1.423 175.124 176.600 -0.089 0.000 1.051 162 K CA -0.525 55.745 56.287 -0.028 0.000 0.923 162 K CB 0.925 33.401 32.500 -0.040 0.000 1.046 162 K HN 0.481 nan 8.250 nan 0.000 0.474 163 V N 6.746 126.602 119.914 -0.097 0.000 2.378 163 V HA 0.334 4.453 4.120 -0.003 0.000 0.288 163 V C -0.336 175.541 176.094 -0.362 0.000 1.016 163 V CA -0.850 61.304 62.300 -0.244 0.000 0.840 163 V CB 1.131 32.916 31.823 -0.063 0.000 0.994 163 V HN 0.709 nan 8.190 nan 0.000 0.431 164 L N 4.884 125.881 121.223 -0.378 0.000 2.322 164 L HA 0.606 4.944 4.340 -0.003 0.000 0.279 164 L C -0.607 176.133 176.870 -0.217 0.000 1.036 164 L CA -0.369 54.240 54.840 -0.386 0.000 0.807 164 L CB 1.599 43.479 42.059 -0.297 0.000 1.226 164 L HN 0.481 nan 8.230 nan 0.000 0.433 165 F N 2.075 121.979 119.950 -0.077 0.000 2.390 165 F HA 0.266 4.792 4.527 -0.003 0.000 0.361 165 F C 1.311 177.070 175.800 -0.068 0.000 1.124 165 F CA -0.871 57.087 58.000 -0.070 0.000 1.149 165 F CB 0.913 39.889 39.000 -0.040 0.000 1.160 165 F HN 0.533 nan 8.300 nan 0.000 0.501 166 K N 2.212 122.671 120.400 0.099 0.000 2.160 166 K HA -0.232 4.086 4.320 -0.003 0.000 0.206 166 K C 2.121 178.746 176.600 0.041 0.000 1.047 166 K CA 1.407 57.706 56.287 0.020 0.000 0.930 166 K CB -0.140 32.371 32.500 0.020 0.000 0.720 166 K HN 0.762 nan 8.250 nan 0.000 0.450 167 A N 1.238 124.102 122.820 0.072 0.000 1.877 167 A HA -0.216 4.102 4.320 -0.003 0.000 0.216 167 A C 2.083 179.706 177.584 0.066 0.000 1.186 167 A CA 1.396 53.464 52.037 0.051 0.000 0.620 167 A CB -0.417 18.598 19.000 0.024 0.000 0.822 167 A HN 0.163 nan 8.150 nan 0.000 0.443 168 Q N -0.187 119.680 119.800 0.111 0.000 2.170 168 Q HA -0.013 4.325 4.340 -0.003 0.000 0.203 168 Q C 1.966 178.065 176.000 0.166 0.000 0.976 168 Q CA 1.184 57.038 55.803 0.084 0.000 0.858 168 Q CB -0.453 28.321 28.738 0.059 0.000 0.907 168 Q HN 0.726 nan 8.270 nan 0.000 0.433 169 L N -0.275 121.042 121.223 0.156 0.000 2.023 169 L HA -0.138 4.200 4.340 -0.003 0.000 0.205 169 L C 2.067 178.973 176.870 0.060 0.000 1.073 169 L CA 1.245 56.137 54.840 0.087 0.000 0.745 169 L CB -0.371 41.584 42.059 -0.174 0.000 0.900 169 L HN 0.232 nan 8.230 nan 0.000 0.435 170 E N 0.346 120.562 120.200 0.027 0.000 2.106 170 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 170 E C 2.112 178.743 176.600 0.051 0.000 0.984 170 E CA 1.002 57.419 56.400 0.028 0.000 0.806 170 E CB -0.003 29.706 29.700 0.016 0.000 0.750 170 E HN 0.409 nan 8.360 nan 0.000 0.458 171 K N 0.495 120.929 120.400 0.058 0.000 2.211 171 K HA -0.019 4.300 4.320 -0.003 0.000 0.203 171 K C 2.000 178.646 176.600 0.076 0.000 1.050 171 K CA 0.899 57.218 56.287 0.053 0.000 0.945 171 K CB 0.045 32.567 32.500 0.036 0.000 0.732 171 K HN 0.030 nan 8.250 nan 0.000 0.451 172 A N 0.331 123.226 122.820 0.126 0.000 2.167 172 A HA 0.134 4.452 4.320 -0.003 0.000 0.214 172 A C 1.522 179.198 177.584 0.153 0.000 1.151 172 A CA 1.107 53.252 52.037 0.180 0.000 0.735 172 A CB -0.231 18.995 19.000 0.376 0.000 0.802 172 A HN 0.420 nan 8.150 nan 0.000 0.467 173 G N -1.987 106.882 108.800 0.116 0.000 2.179 173 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.220 173 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.220 173 G C 0.192 175.150 174.900 0.098 0.000 0.990 173 G CA -0.061 45.096 45.100 0.095 0.000 0.646 173 G HN 0.730 nan 8.290 nan 0.000 0.517 174 V N 1.097 121.072 119.914 0.102 0.000 2.617 174 V HA 0.250 4.368 4.120 -0.003 0.000 0.304 174 V C 1.230 177.348 176.094 0.040 0.000 1.040 174 V CA 1.521 63.867 62.300 0.077 0.000 1.149 174 V CB 1.101 32.909 31.823 -0.025 0.000 0.914 174 V HN 0.577 nan 8.190 nan 0.000 0.487 175 E N 3.125 123.367 120.200 0.071 0.000 2.720 175 E HA 0.114 4.462 4.350 -0.003 0.000 0.260 175 E C 1.363 178.024 176.600 0.102 0.000 0.967 175 E CA 0.153 56.618 56.400 0.109 0.000 1.055 175 E CB 0.025 29.857 29.700 0.220 0.000 2.411 175 E HN 0.934 nan 8.360 nan 0.000 0.570 176 H N 0.521 119.603 119.070 0.019 0.000 2.648 176 H HA 0.224 4.779 4.556 -0.003 0.000 0.265 176 H C 1.375 176.732 175.328 0.047 0.000 0.961 176 H CA 0.272 56.327 56.048 0.012 0.000 1.185 176 H CB 0.222 29.992 29.762 0.014 0.000 1.449 176 H HN 0.081 nan 8.280 nan 0.000 0.523 177 Q N 1.293 120.801 119.800 -0.487 0.000 2.152 177 Q HA -0.087 4.251 4.340 -0.003 0.000 0.206 177 Q C 2.568 178.671 176.000 0.171 0.000 0.985 177 Q CA 1.746 57.422 55.803 -0.212 0.000 0.863 177 Q CB -0.213 28.546 28.738 0.035 0.000 0.904 177 Q HN 0.478 nan 8.270 nan 0.000 0.422 178 L N -0.001 121.261 121.223 0.065 0.000 2.027 178 L HA -0.191 4.147 4.340 -0.003 0.000 0.206 178 L C 2.506 179.338 176.870 -0.064 0.000 1.074 178 L CA 1.439 56.219 54.840 -0.099 0.000 0.745 178 L CB -0.131 41.587 42.059 -0.567 0.000 0.898 178 L HN 0.134 nan 8.230 nan 0.000 0.433 179 R N -0.664 119.773 120.500 -0.104 0.000 2.096 179 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 179 R C 2.379 178.655 176.300 -0.041 0.000 1.127 179 R CA 1.142 57.178 56.100 -0.106 0.000 0.968 179 R CB -0.038 30.222 30.300 -0.067 0.000 0.861 179 R HN 0.294 nan 8.270 nan 0.000 0.440 180 R N 0.510 121.014 120.500 0.007 0.000 2.062 180 R HA -0.045 4.294 4.340 -0.003 0.000 0.229 180 R C 2.068 178.400 176.300 0.053 0.000 1.128 180 R CA 0.965 57.088 56.100 0.038 0.000 0.960 180 R CB -0.564 29.760 30.300 0.039 0.000 0.855 180 R HN 0.319 nan 8.270 nan 0.000 0.432 181 E N 0.627 120.878 120.200 0.085 0.000 2.085 181 E HA -0.129 4.220 4.350 -0.003 0.000 0.194 181 E C 2.065 178.726 176.600 0.101 0.000 0.994 181 E CA 1.206 57.692 56.400 0.143 0.000 0.801 181 E CB -0.028 29.819 29.700 0.244 0.000 0.743 181 E HN 0.041 nan 8.360 nan 0.000 0.453 182 V N 1.885 121.808 119.914 0.015 0.000 2.358 182 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 182 V C 2.450 178.542 176.094 -0.003 0.000 1.047 182 V CA 2.148 64.406 62.300 -0.071 0.000 1.035 182 V CB -0.697 30.966 31.823 -0.267 0.000 0.658 182 V HN 0.409 nan 8.190 nan 0.000 0.452 183 E N 0.448 120.665 120.200 0.029 0.000 2.153 183 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 183 E C 2.145 178.875 176.600 0.216 0.000 0.988 183 E CA 1.676 58.169 56.400 0.155 0.000 0.811 183 E CB -0.356 29.405 29.700 0.102 0.000 0.746 183 E HN 0.574 nan 8.360 nan 0.000 0.466 184 I N 1.277 121.926 120.570 0.132 0.000 2.110 184 I HA -0.273 3.895 4.170 -0.003 0.000 0.236 184 I C 3.026 179.248 176.117 0.175 0.000 1.068 184 I CA 1.677 63.067 61.300 0.150 0.000 1.333 184 I CB -0.470 37.627 38.000 0.162 0.000 1.054 184 I HN 0.219 nan 8.210 nan 0.000 0.402 185 Q N 0.502 120.338 119.800 0.059 0.000 2.234 185 Q HA -0.249 4.090 4.340 -0.003 0.000 0.206 185 Q C 2.225 178.159 176.000 -0.110 0.000 0.980 185 Q CA 2.018 57.667 55.803 -0.256 0.000 0.869 185 Q CB -0.064 28.084 28.738 -0.982 0.000 0.912 185 Q HN 0.410 nan 8.270 nan 0.000 0.436 186 S N -0.524 115.197 115.700 0.037 0.000 2.359 186 S HA -0.199 4.269 4.470 -0.003 0.000 0.224 186 S C 1.366 175.978 174.600 0.019 0.000 1.035 186 S CA 1.621 59.857 58.200 0.060 0.000 1.018 186 S CB -0.251 63.049 63.200 0.166 0.000 0.876 186 S HN 0.659 nan 8.310 nan 0.000 0.448 187 H N 0.394 119.513 119.070 0.083 0.000 2.548 187 H HA 0.361 4.916 4.556 -0.002 0.000 0.268 187 H C 0.168 175.587 175.328 0.151 0.000 0.975 187 H CA 0.146 56.259 56.048 0.108 0.000 1.195 187 H CB -0.202 29.622 29.762 0.103 0.000 1.397 187 H HN 0.298 nan 8.280 nan 0.000 0.572 188 L N 1.555 122.937 121.223 0.264 0.000 2.360 188 L HA 0.258 4.596 4.340 -0.003 0.000 0.276 188 L C -0.102 176.912 176.870 0.239 0.000 1.121 188 L CA -0.013 55.041 54.840 0.357 0.000 0.845 188 L CB 0.600 42.882 42.059 0.371 0.000 1.143 188 L HN 0.033 nan 8.230 nan 0.000 0.452 189 R N 2.712 123.353 120.500 0.234 0.000 2.467 189 R HA 0.442 4.780 4.340 -0.003 0.000 0.299 189 R C -1.020 175.170 176.300 -0.183 0.000 1.120 189 R CA -0.475 55.643 56.100 0.031 0.000 0.940 189 R CB 0.771 31.096 30.300 0.041 0.000 1.161 189 R HN 0.460 nan 8.270 nan 0.000 0.506 190 H N 3.576 122.493 119.070 -0.255 0.000 2.974 190 H HA 0.239 4.795 4.556 -0.001 0.000 0.366 190 H C -2.100 173.144 175.328 -0.140 0.000 1.155 190 H CA -2.026 53.819 56.048 -0.338 0.000 1.186 190 H CB 2.696 32.169 29.762 -0.481 0.000 1.799 190 H HN 0.284 nan 8.280 nan 0.000 0.541 191 P HA -0.078 nan 4.420 nan 0.000 0.221 191 P C -0.087 177.239 177.300 0.044 0.000 1.145 191 P CA 1.077 64.087 63.100 -0.149 0.000 0.795 191 P CB 0.438 32.000 31.700 -0.230 0.000 0.775 192 N N -0.692 118.196 118.700 0.313 0.000 2.238 192 N HA 0.254 4.992 4.740 -0.003 0.000 0.222 192 N C -0.037 175.582 175.510 0.181 0.000 1.133 192 N CA -0.124 53.075 53.050 0.249 0.000 0.854 192 N CB 0.292 38.937 38.487 0.264 0.000 1.041 192 N HN 0.166 nan 8.380 nan 0.000 0.510 193 I N 1.167 121.848 120.570 0.185 0.000 2.447 193 I HA 0.203 4.371 4.170 -0.003 0.000 0.287 193 I C -0.663 175.515 176.117 0.102 0.000 1.023 193 I CA -1.159 60.233 61.300 0.153 0.000 1.083 193 I CB 1.899 40.019 38.000 0.199 0.000 1.245 193 I HN -0.055 nan 8.210 nan 0.000 0.434 194 L N 6.652 127.933 121.223 0.096 0.000 2.628 194 L HA 0.035 4.373 4.340 -0.003 0.000 0.274 194 L C 0.562 177.388 176.870 -0.072 0.000 1.209 194 L CA 0.483 55.336 54.840 0.021 0.000 0.930 194 L CB -0.024 42.058 42.059 0.038 0.000 1.183 194 L HN 0.519 nan 8.230 nan 0.000 0.492 195 R N 4.512 124.912 120.500 -0.166 0.000 2.543 195 R HA 0.404 4.742 4.340 -0.003 0.000 0.277 195 R C -1.082 174.936 176.300 -0.470 0.000 1.074 195 R CA -0.017 55.867 56.100 -0.359 0.000 1.076 195 R CB 0.444 30.408 30.300 -0.560 0.000 0.993 195 R HN 0.723 nan 8.270 nan 0.000 0.459 196 L N 5.745 126.726 121.223 -0.403 0.000 2.318 196 L HA 0.300 4.639 4.340 -0.003 0.000 0.277 196 L C -0.509 176.243 176.870 -0.197 0.000 1.008 196 L CA -0.458 54.225 54.840 -0.262 0.000 0.846 196 L CB 0.786 42.725 42.059 -0.200 0.000 1.220 196 L HN 0.872 nan 8.230 nan 0.000 0.423 197 Y N 4.131 124.461 120.300 0.050 0.000 2.337 197 Y HA 0.292 4.841 4.550 -0.002 0.000 0.293 197 Y C 1.528 177.473 175.900 0.075 0.000 1.123 197 Y CA 0.648 58.791 58.100 0.071 0.000 1.201 197 Y CB 0.302 38.822 38.460 0.100 0.000 1.011 197 Y HN 0.637 nan 8.280 nan 0.000 0.545 198 G N -1.728 107.175 108.800 0.172 0.000 2.488 198 G HA2 0.468 4.427 3.960 -0.003 0.000 0.301 198 G HA3 0.468 4.427 3.960 -0.003 0.000 0.301 198 G C -2.141 172.813 174.900 0.089 0.000 1.339 198 G CA -0.484 44.661 45.100 0.074 0.000 0.803 198 G HN 0.051 nan 8.290 nan 0.000 0.482 199 Y N -1.907 118.499 120.300 0.177 0.000 2.656 199 Y HA 0.853 5.402 4.550 -0.002 0.000 0.334 199 Y C -1.026 175.129 175.900 0.425 0.000 1.179 199 Y CA -2.251 55.933 58.100 0.140 0.000 1.050 199 Y CB 1.188 39.693 38.460 0.076 0.000 1.308 199 Y HN 1.497 nan 8.280 nan 0.000 0.456 200 F N -1.306 118.938 119.950 0.490 0.000 2.842 200 F HA 0.783 5.308 4.527 -0.003 0.000 0.319 200 F C -1.708 174.451 175.800 0.597 0.000 1.159 200 F CA -0.885 57.410 58.000 0.492 0.000 0.902 200 F CB 1.616 40.811 39.000 0.324 0.000 1.311 200 F HN 1.046 nan 8.300 nan 0.000 0.453 201 H N -0.781 118.605 119.070 0.527 0.000 3.014 201 H HA 0.679 5.233 4.556 -0.003 0.000 0.337 201 H C -2.231 173.345 175.328 0.414 0.000 1.320 201 H CA -0.632 55.682 56.048 0.444 0.000 1.128 201 H CB 1.780 31.682 29.762 0.234 0.000 1.862 201 H HN 0.802 nan 8.280 nan 0.000 0.536 202 D N -0.175 120.450 120.400 0.375 0.000 2.727 202 D HA 0.464 5.103 4.640 -0.003 0.000 0.264 202 D C 1.121 177.545 176.300 0.206 0.000 1.101 202 D CA -0.259 53.868 54.000 0.213 0.000 1.122 202 D CB 0.538 41.508 40.800 0.284 0.000 1.390 202 D HN 0.577 nan 8.370 nan 0.000 0.606 203 A N -0.901 122.006 122.820 0.146 0.000 2.019 203 A HA -0.054 4.265 4.320 -0.003 0.000 0.219 203 A C 1.736 179.390 177.584 0.117 0.000 1.164 203 A CA 2.035 54.147 52.037 0.124 0.000 0.644 203 A CB -0.946 18.105 19.000 0.085 0.000 0.805 203 A HN 0.594 nan 8.150 nan 0.000 0.449 204 T N -0.941 113.688 114.554 0.125 0.000 3.023 204 T HA 0.177 4.526 4.350 -0.003 0.000 0.249 204 T C 0.760 175.513 174.700 0.088 0.000 1.050 204 T CA 0.679 62.831 62.100 0.088 0.000 1.088 204 T CB 0.041 68.947 68.868 0.064 0.000 0.946 204 T HN 0.778 nan 8.240 nan 0.000 0.480 205 R N -0.408 120.151 120.500 0.098 0.000 2.747 205 R HA 0.689 5.028 4.340 -0.003 0.000 0.272 205 R C -2.138 174.110 176.300 -0.087 0.000 1.032 205 R CA -0.844 55.240 56.100 -0.026 0.000 0.896 205 R CB 0.986 31.219 30.300 -0.112 0.000 1.253 205 R HN -0.090 nan 8.270 nan 0.000 0.461 206 V N 1.292 121.056 119.914 -0.250 0.000 2.513 206 V HA 0.472 4.590 4.120 -0.003 0.000 0.299 206 V C -1.333 174.478 176.094 -0.470 0.000 1.035 206 V CA -0.643 61.539 62.300 -0.197 0.000 0.889 206 V CB 1.276 32.988 31.823 -0.186 0.000 0.988 206 V HN 0.550 nan 8.190 nan 0.000 0.440 207 Y N 4.324 124.386 120.300 -0.397 0.000 2.341 207 Y HA 0.677 5.225 4.550 -0.003 0.000 0.338 207 Y C -0.138 175.458 175.900 -0.507 0.000 0.965 207 Y CA -0.935 56.786 58.100 -0.633 0.000 1.108 207 Y CB 1.482 39.090 38.460 -1.420 0.000 1.180 207 Y HN 0.374 nan 8.280 nan 0.000 0.458 208 L N 5.162 126.279 121.223 -0.177 0.000 2.305 208 L HA 0.536 4.874 4.340 -0.003 0.000 0.284 208 L C -0.571 176.244 176.870 -0.091 0.000 1.013 208 L CA -0.693 54.099 54.840 -0.080 0.000 0.819 208 L CB 1.514 43.542 42.059 -0.052 0.000 1.227 208 L HN 0.587 nan 8.230 nan 0.000 0.417 209 I N 5.016 125.546 120.570 -0.067 0.000 2.308 209 I HA 0.239 4.407 4.170 -0.003 0.000 0.293 209 I C -0.175 176.008 176.117 0.110 0.000 1.078 209 I CA 0.088 61.362 61.300 -0.044 0.000 1.292 209 I CB 0.349 38.281 38.000 -0.113 0.000 1.423 209 I HN 0.395 nan 8.210 nan 0.000 0.493 210 L N 5.636 126.927 121.223 0.113 0.000 2.330 210 L HA 0.437 4.775 4.340 -0.003 0.000 0.271 210 L C 0.455 177.488 176.870 0.271 0.000 1.013 210 L CA -0.817 54.091 54.840 0.113 0.000 0.816 210 L CB 1.628 43.708 42.059 0.034 0.000 1.287 210 L HN 0.545 nan 8.230 nan 0.000 0.435 211 E N 1.045 121.366 120.200 0.201 0.000 2.413 211 E HA -0.055 4.293 4.350 -0.003 0.000 0.263 211 E C -1.542 175.205 176.600 0.245 0.000 1.015 211 E CA -0.304 56.322 56.400 0.377 0.000 0.916 211 E CB 0.687 30.482 29.700 0.159 0.000 0.947 211 E HN 0.413 nan 8.360 nan 0.000 0.440 212 Y N 3.138 123.482 120.300 0.074 0.000 2.326 212 Y HA 0.448 4.995 4.550 -0.004 0.000 0.337 212 Y C -0.789 175.113 175.900 0.005 0.000 1.023 212 Y CA -1.072 57.029 58.100 0.001 0.000 1.143 212 Y CB 1.161 39.583 38.460 -0.063 0.000 1.183 212 Y HN 0.519 nan 8.280 nan 0.000 0.485 213 A N 9.199 131.733 122.820 -0.477 0.000 2.412 213 A HA 0.451 4.769 4.320 -0.003 0.000 0.334 213 A C -2.069 175.032 177.584 -0.805 0.000 1.419 213 A CA -1.634 50.121 52.037 -0.469 0.000 0.930 213 A CB 0.259 19.129 19.000 -0.218 0.000 1.149 213 A HN 0.723 nan 8.150 nan 0.000 0.515 214 P HA -0.178 nan 4.420 nan 0.000 0.216 214 P C 0.957 178.104 177.300 -0.255 0.000 1.153 214 P CA 1.120 63.856 63.100 -0.606 0.000 0.858 214 P CB 0.120 31.653 31.700 -0.279 0.000 0.789 215 L N -2.369 118.741 121.223 -0.187 0.000 2.627 215 L HA 0.230 4.568 4.340 -0.003 0.000 0.233 215 L C 1.320 178.148 176.870 -0.070 0.000 1.144 215 L CA 0.110 54.893 54.840 -0.096 0.000 0.892 215 L CB -1.289 40.726 42.059 -0.073 0.000 1.039 215 L HN 0.127 nan 8.230 nan 0.000 0.442 216 G N 0.726 109.472 108.800 -0.090 0.000 2.642 216 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.231 216 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.231 216 G C 0.059 174.936 174.900 -0.038 0.000 1.338 216 G CA -0.216 44.858 45.100 -0.043 0.000 0.883 216 G HN 0.309 nan 8.290 nan 0.000 0.570 217 T N -2.364 112.192 114.554 0.004 0.000 2.899 217 T HA 0.572 4.920 4.350 -0.003 0.000 0.284 217 T C 1.519 176.252 174.700 0.056 0.000 1.004 217 T CA 0.285 62.400 62.100 0.026 0.000 1.043 217 T CB 1.713 70.630 68.868 0.081 0.000 1.013 217 T HN 1.296 nan 8.240 nan 0.000 0.518 218 V N 1.534 121.479 119.914 0.051 0.000 2.548 218 V HA -0.064 4.054 4.120 -0.003 0.000 0.249 218 V C 2.050 178.283 176.094 0.232 0.000 1.055 218 V CA 1.408 63.760 62.300 0.086 0.000 1.065 218 V CB -1.366 30.454 31.823 -0.005 0.000 0.681 218 V HN 0.931 nan 8.190 nan 0.000 0.462 219 Y N 1.384 121.748 120.300 0.106 0.000 2.165 219 Y HA -0.269 4.279 4.550 -0.003 0.000 0.286 219 Y C 2.748 178.704 175.900 0.093 0.000 1.155 219 Y CA 2.261 60.423 58.100 0.104 0.000 1.164 219 Y CB -0.224 38.277 38.460 0.069 0.000 0.978 219 Y HN 0.091 nan 8.280 nan 0.000 0.513 220 R N -0.039 120.515 120.500 0.089 0.000 2.075 220 R HA -0.191 4.147 4.340 -0.003 0.000 0.232 220 R C 2.196 178.496 176.300 0.001 0.000 1.126 220 R CA 1.683 57.788 56.100 0.008 0.000 0.963 220 R CB -0.271 30.075 30.300 0.077 0.000 0.858 220 R HN 0.305 nan 8.270 nan 0.000 0.435 221 E N 0.555 120.807 120.200 0.086 0.000 2.118 221 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 221 E C 1.745 178.493 176.600 0.246 0.000 0.992 221 E CA 1.003 57.503 56.400 0.166 0.000 0.804 221 E CB -0.231 29.591 29.700 0.202 0.000 0.741 221 E HN 0.258 nan 8.360 nan 0.000 0.458 222 L N 0.646 121.959 121.223 0.150 0.000 2.027 222 L HA -0.127 4.211 4.340 -0.003 0.000 0.206 222 L C 2.075 178.830 176.870 -0.191 0.000 1.074 222 L CA 1.822 56.560 54.840 -0.169 0.000 0.745 222 L CB -0.574 41.307 42.059 -0.296 0.000 0.898 222 L HN 0.184 nan 8.230 nan 0.000 0.433 223 Q N -0.663 118.989 119.800 -0.246 0.000 2.170 223 Q HA -0.270 4.068 4.340 -0.003 0.000 0.203 223 Q C 2.174 178.112 176.000 -0.103 0.000 0.976 223 Q CA 1.806 57.478 55.803 -0.219 0.000 0.858 223 Q CB -0.185 28.384 28.738 -0.282 0.000 0.907 223 Q HN 0.520 nan 8.270 nan 0.000 0.433 224 K N 1.030 121.396 120.400 -0.055 0.000 2.001 224 K HA -0.106 4.213 4.320 -0.003 0.000 0.208 224 K C 1.769 178.372 176.600 0.006 0.000 1.048 224 K CA 0.970 57.252 56.287 -0.010 0.000 0.932 224 K CB 0.054 32.565 32.500 0.019 0.000 0.715 224 K HN 0.143 nan 8.250 nan 0.000 0.437 225 L N 0.102 121.351 121.223 0.043 0.000 2.509 225 L HA 0.032 4.370 4.340 -0.003 0.000 0.222 225 L C 1.584 178.448 176.870 -0.009 0.000 1.123 225 L CA 0.581 55.456 54.840 0.058 0.000 0.856 225 L CB 0.230 42.411 42.059 0.203 0.000 0.985 225 L HN 0.467 nan 8.230 nan 0.000 0.456 226 S N 0.277 115.938 115.700 -0.064 0.000 1.707 226 S HA -0.270 4.198 4.470 -0.003 0.000 0.235 226 S C 0.356 174.867 174.600 -0.149 0.000 0.875 226 S CA 2.108 60.249 58.200 -0.097 0.000 1.437 226 S CB -0.687 62.469 63.200 -0.074 0.000 1.819 226 S HN 0.675 nan 8.310 nan 0.000 0.531 227 K N -0.334 119.979 120.400 -0.145 0.000 2.597 227 K HA 0.602 4.920 4.320 -0.003 0.000 0.282 227 K C -0.906 175.682 176.600 -0.020 0.000 0.975 227 K CA -0.993 55.181 56.287 -0.189 0.000 0.867 227 K CB 0.545 32.980 32.500 -0.109 0.000 1.465 227 K HN 0.230 nan 8.250 nan 0.000 0.417 228 F N 1.246 121.211 119.950 0.024 0.000 2.399 228 F HA 0.242 4.768 4.527 -0.002 0.000 0.328 228 F C 0.658 176.458 175.800 0.001 0.000 1.084 228 F CA -0.906 57.081 58.000 -0.021 0.000 1.053 228 F CB 1.359 40.321 39.000 -0.063 0.000 1.209 228 F HN 0.732 nan 8.300 nan 0.000 0.502 229 D N -0.173 120.328 120.400 0.168 0.000 2.433 229 D HA 0.076 4.714 4.640 -0.003 0.000 0.255 229 D C 0.561 176.933 176.300 0.120 0.000 1.226 229 D CA -0.423 53.636 54.000 0.098 0.000 1.015 229 D CB 0.430 41.241 40.800 0.017 0.000 1.091 229 D HN 0.572 nan 8.370 nan 0.000 0.527 230 E N -0.910 119.368 120.200 0.130 0.000 2.085 230 E HA -0.292 4.056 4.350 -0.003 0.000 0.194 230 E C 1.774 178.312 176.600 -0.103 0.000 0.994 230 E CA 1.054 57.543 56.400 0.148 0.000 0.801 230 E CB -0.106 29.700 29.700 0.176 0.000 0.743 230 E HN 0.632 nan 8.360 nan 0.000 0.453 231 Q N 1.272 120.987 119.800 -0.143 0.000 2.050 231 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 231 Q C 2.315 178.150 176.000 -0.275 0.000 0.980 231 Q CA 1.393 57.064 55.803 -0.220 0.000 0.840 231 Q CB -0.006 28.623 28.738 -0.180 0.000 0.898 231 Q HN 0.076 nan 8.270 nan 0.000 0.424 232 R N -0.603 119.713 120.500 -0.307 0.000 2.073 232 R HA -0.119 4.220 4.340 -0.003 0.000 0.234 232 R C 2.141 178.081 176.300 -0.600 0.000 1.134 232 R CA 2.024 57.774 56.100 -0.584 0.000 0.952 232 R CB -0.295 29.611 30.300 -0.657 0.000 0.850 232 R HN 0.281 nan 8.270 nan 0.000 0.433 233 T N 0.529 114.979 114.554 -0.173 0.000 2.674 233 T HA -0.135 4.214 4.350 -0.003 0.000 0.265 233 T C 1.830 176.621 174.700 0.152 0.000 1.039 233 T CA 1.488 63.687 62.100 0.164 0.000 1.150 233 T CB -0.417 68.731 68.868 0.468 0.000 0.864 233 T HN 0.471 nan 8.240 nan 0.000 0.427 234 A N 1.242 124.025 122.820 -0.063 0.000 1.940 234 A HA -0.147 4.172 4.320 -0.003 0.000 0.219 234 A C 2.537 180.071 177.584 -0.083 0.000 1.176 234 A CA 2.148 54.073 52.037 -0.186 0.000 0.631 234 A CB -1.240 17.401 19.000 -0.598 0.000 0.814 234 A HN 0.505 nan 8.150 nan 0.000 0.446 235 T N -1.192 113.269 114.554 -0.154 0.000 2.777 235 T HA -0.113 4.236 4.350 -0.003 0.000 0.266 235 T C 1.760 176.489 174.700 0.048 0.000 1.040 235 T CA 1.548 63.580 62.100 -0.114 0.000 1.141 235 T CB -0.394 68.333 68.868 -0.235 0.000 0.868 235 T HN 0.508 nan 8.240 nan 0.000 0.444 236 Y N 1.110 121.409 120.300 -0.001 0.000 2.200 236 Y HA 0.027 4.575 4.550 -0.004 0.000 0.290 236 Y C 2.409 178.417 175.900 0.180 0.000 1.137 236 Y CA -0.526 57.615 58.100 0.068 0.000 1.163 236 Y CB -0.791 37.687 38.460 0.030 0.000 0.988 236 Y HN 0.153 nan 8.280 nan 0.000 0.518 237 I N -0.589 120.216 120.570 0.393 0.000 2.286 237 I HA -0.256 3.912 4.170 -0.003 0.000 0.248 237 I C 2.144 178.375 176.117 0.190 0.000 1.115 237 I CA 1.507 62.986 61.300 0.298 0.000 1.392 237 I CB -1.638 36.542 38.000 0.299 0.000 1.065 237 I HN 0.178 nan 8.210 nan 0.000 0.418 238 T N 0.625 115.269 114.554 0.149 0.000 2.708 238 T HA -0.175 4.174 4.350 -0.003 0.000 0.266 238 T C 1.807 176.575 174.700 0.115 0.000 1.037 238 T CA 1.377 63.541 62.100 0.106 0.000 1.146 238 T CB -0.175 68.730 68.868 0.061 0.000 0.865 238 T HN 0.401 nan 8.240 nan 0.000 0.435 239 E N 0.515 120.798 120.200 0.137 0.000 2.110 239 E HA -0.044 4.305 4.350 -0.003 0.000 0.193 239 E C 2.221 178.894 176.600 0.122 0.000 0.988 239 E CA 0.743 57.229 56.400 0.144 0.000 0.804 239 E CB -0.193 29.602 29.700 0.159 0.000 0.745 239 E HN 0.378 nan 8.360 nan 0.000 0.458 240 L N 0.214 121.509 121.223 0.120 0.000 2.072 240 L HA -0.100 4.238 4.340 -0.003 0.000 0.205 240 L C 2.464 179.348 176.870 0.023 0.000 1.079 240 L CA 0.803 55.685 54.840 0.070 0.000 0.752 240 L CB -0.243 41.879 42.059 0.106 0.000 0.906 240 L HN 0.138 nan 8.230 nan 0.000 0.436 241 A N -0.164 122.686 122.820 0.050 0.000 1.969 241 A HA -0.201 4.118 4.320 -0.003 0.000 0.218 241 A C 1.939 179.526 177.584 0.004 0.000 1.169 241 A CA 1.647 53.695 52.037 0.019 0.000 0.635 241 A CB -0.490 18.544 19.000 0.057 0.000 0.810 241 A HN 0.421 nan 8.150 nan 0.000 0.445 242 N N 0.632 119.360 118.700 0.047 0.000 2.084 242 N HA -0.106 4.632 4.740 -0.003 0.000 0.190 242 N C 1.917 177.400 175.510 -0.046 0.000 1.030 242 N CA 1.719 54.821 53.050 0.087 0.000 0.849 242 N CB -0.629 37.974 38.487 0.193 0.000 1.012 242 N HN 0.440 nan 8.380 nan 0.000 0.423 243 A N 1.046 123.726 122.820 -0.233 0.000 1.902 243 A HA -0.051 4.268 4.320 -0.003 0.000 0.217 243 A C 2.384 179.838 177.584 -0.216 0.000 1.181 243 A CA 0.951 52.656 52.037 -0.553 0.000 0.623 243 A CB -0.758 18.037 19.000 -0.341 0.000 0.818 243 A HN 0.236 nan 8.150 nan 0.000 0.443 244 L N 0.421 121.540 121.223 -0.173 0.000 2.093 244 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 244 L C 3.047 179.711 176.870 -0.344 0.000 1.085 244 L CA 1.545 56.218 54.840 -0.279 0.000 0.755 244 L CB -0.463 41.398 42.059 -0.330 0.000 0.904 244 L HN 0.642 nan 8.230 nan 0.000 0.435 245 S N -0.812 114.790 115.700 -0.162 0.000 2.383 245 S HA -0.276 4.192 4.470 -0.003 0.000 0.227 245 S C 2.043 176.672 174.600 0.049 0.000 1.026 245 S CA 1.006 59.176 58.200 -0.050 0.000 0.981 245 S CB -0.806 62.414 63.200 0.033 0.000 0.818 245 S HN 0.482 nan 8.310 nan 0.000 0.472 246 Y N 1.668 121.938 120.300 -0.051 0.000 2.145 246 Y HA -0.125 4.424 4.550 -0.001 0.000 0.286 246 Y C 2.575 178.494 175.900 0.032 0.000 1.145 246 Y CA 1.144 59.252 58.100 0.014 0.000 1.148 246 Y CB -1.056 37.408 38.460 0.006 0.000 0.981 246 Y HN 0.399 nan 8.280 nan 0.000 0.507 247 C N 0.113 119.365 119.300 -0.080 0.000 2.446 247 C HA -0.175 4.283 4.460 -0.003 0.000 0.277 247 C C 2.570 177.579 174.990 0.031 0.000 1.275 247 C CA 1.471 60.436 59.018 -0.089 0.000 1.727 247 C CB -1.560 26.204 27.740 0.042 0.000 2.010 247 C HN 0.654 nan 8.230 nan 0.000 0.486 248 H N 0.761 119.796 119.070 -0.058 0.000 2.421 248 H HA -0.138 4.417 4.556 -0.003 0.000 0.298 248 H C 2.413 177.711 175.328 -0.050 0.000 1.087 248 H CA 1.462 57.489 56.048 -0.035 0.000 1.330 248 H CB -0.035 29.727 29.762 -0.001 0.000 1.388 248 H HN 0.612 nan 8.280 nan 0.000 0.526 249 S N 0.807 116.539 115.700 0.055 0.000 2.474 249 S HA -0.066 4.402 4.470 -0.003 0.000 0.235 249 S C 1.415 175.985 174.600 -0.050 0.000 0.997 249 S CA 0.789 58.989 58.200 0.001 0.000 0.949 249 S CB 0.020 63.216 63.200 -0.007 0.000 0.766 249 S HN 0.337 nan 8.310 nan 0.000 0.517 250 K N 0.482 120.827 120.400 -0.092 0.000 2.514 250 K HA 0.360 4.678 4.320 -0.003 0.000 0.207 250 K C -0.015 176.553 176.600 -0.054 0.000 1.035 250 K CA -0.385 55.845 56.287 -0.095 0.000 1.113 250 K CB 0.231 32.630 32.500 -0.169 0.000 0.846 250 K HN 0.159 nan 8.250 nan 0.000 0.491 251 R N -0.241 120.236 120.500 -0.037 0.000 3.946 251 R HA -0.148 4.190 4.340 -0.003 0.000 0.329 251 R C -0.560 175.719 176.300 -0.034 0.000 1.209 251 R CA 0.519 56.591 56.100 -0.045 0.000 0.909 251 R CB -2.155 28.118 30.300 -0.045 0.000 1.355 251 R HN -0.015 nan 8.270 nan 0.000 0.539 252 V N 3.128 123.040 119.914 -0.004 0.000 2.353 252 V HA 0.349 4.468 4.120 -0.003 0.000 0.264 252 V C 0.844 176.982 176.094 0.073 0.000 1.049 252 V CA 0.150 62.464 62.300 0.023 0.000 0.896 252 V CB 0.546 32.389 31.823 0.033 0.000 1.025 252 V HN 0.248 nan 8.190 nan 0.000 0.475 253 I N 1.261 121.852 120.570 0.035 0.000 3.516 253 I HA 0.696 4.865 4.170 -0.003 0.000 0.307 253 I C 0.136 176.327 176.117 0.124 0.000 1.157 253 I CA -1.404 59.934 61.300 0.063 0.000 0.983 253 I CB 1.592 39.520 38.000 -0.120 0.000 1.351 253 I HN 0.517 nan 8.210 nan 0.000 0.484 254 H N 1.147 120.225 119.070 0.014 0.000 2.765 254 H HA -0.091 4.464 4.556 -0.003 0.000 0.332 254 H C -1.128 174.182 175.328 -0.031 0.000 1.180 254 H CA 0.255 56.308 56.048 0.009 0.000 1.142 254 H CB -0.603 29.159 29.762 -0.000 0.000 1.576 254 H HN 0.523 nan 8.280 nan 0.000 0.420 255 R N 1.236 121.666 120.500 -0.117 0.000 2.573 255 R HA 0.357 4.696 4.340 -0.003 0.000 0.272 255 R C 0.036 176.190 176.300 -0.244 0.000 1.009 255 R CA -0.614 55.374 56.100 -0.186 0.000 1.059 255 R CB 0.574 30.794 30.300 -0.135 0.000 1.112 255 R HN 0.479 nan 8.270 nan 0.000 0.517 256 D N 2.508 122.755 120.400 -0.256 0.000 2.493 256 D HA 0.138 4.777 4.640 -0.003 0.000 0.235 256 D C 0.561 176.716 176.300 -0.241 0.000 1.117 256 D CA -0.352 53.494 54.000 -0.257 0.000 0.930 256 D CB 0.237 40.885 40.800 -0.254 0.000 1.010 256 D HN 0.569 nan 8.370 nan 0.000 0.514 257 I N 0.692 121.130 120.570 -0.221 0.000 3.864 257 I HA 0.186 4.354 4.170 -0.003 0.000 0.326 257 I C 0.746 176.705 176.117 -0.263 0.000 1.444 257 I CA -0.819 60.370 61.300 -0.185 0.000 1.195 257 I CB -0.368 37.576 38.000 -0.093 0.000 1.124 257 I HN -0.018 nan 8.210 nan 0.000 0.407 258 K N 0.767 120.887 120.400 -0.467 0.000 2.286 258 K HA 0.263 4.581 4.320 -0.003 0.000 0.256 258 K C -1.921 174.565 176.600 -0.190 0.000 0.999 258 K CA -1.055 54.870 56.287 -0.603 0.000 0.908 258 K CB -0.216 31.827 32.500 -0.762 0.000 0.981 258 K HN -0.136 nan 8.250 nan 0.000 0.500 259 P HA -0.197 nan 4.420 nan 0.000 0.216 259 P C 0.417 177.806 177.300 0.149 0.000 1.150 259 P CA 1.492 64.723 63.100 0.217 0.000 0.843 259 P CB 0.092 32.053 31.700 0.436 0.000 0.787 260 E N -1.122 119.083 120.200 0.008 0.000 2.265 260 E HA -0.110 4.238 4.350 -0.003 0.000 0.196 260 E C 1.074 177.663 176.600 -0.020 0.000 0.996 260 E CA 0.802 57.173 56.400 -0.049 0.000 0.832 260 E CB -0.657 28.899 29.700 -0.241 0.000 0.756 260 E HN 0.282 nan 8.360 nan 0.000 0.491 261 N N -0.015 118.649 118.700 -0.058 0.000 2.235 261 N HA 0.115 4.853 4.740 -0.003 0.000 0.209 261 N C -0.667 174.805 175.510 -0.063 0.000 1.122 261 N CA 0.181 53.187 53.050 -0.073 0.000 0.845 261 N CB 0.577 38.998 38.487 -0.111 0.000 1.004 261 N HN 0.122 nan 8.380 nan 0.000 0.499 262 L N 1.212 122.414 121.223 -0.036 0.000 2.305 262 L HA 0.486 4.825 4.340 -0.003 0.000 0.284 262 L C -0.089 176.745 176.870 -0.059 0.000 1.013 262 L CA -0.496 54.318 54.840 -0.043 0.000 0.819 262 L CB 1.727 43.770 42.059 -0.026 0.000 1.227 262 L HN -0.235 nan 8.230 nan 0.000 0.417 263 L N 3.720 124.900 121.223 -0.072 0.000 2.365 263 L HA 0.622 4.960 4.340 -0.003 0.000 0.267 263 L C -0.541 176.268 176.870 -0.102 0.000 1.033 263 L CA -0.792 53.998 54.840 -0.083 0.000 0.802 263 L CB 1.770 43.780 42.059 -0.080 0.000 1.267 263 L HN 0.435 nan 8.230 nan 0.000 0.457 264 L N 0.236 121.395 121.223 -0.107 0.000 2.385 264 L HA 0.538 4.877 4.340 -0.003 0.000 0.273 264 L C 0.439 177.242 176.870 -0.110 0.000 0.990 264 L CA -0.541 54.239 54.840 -0.100 0.000 0.821 264 L CB 1.797 43.804 42.059 -0.086 0.000 1.279 264 L HN 0.655 nan 8.230 nan 0.000 0.412 265 G N 0.362 109.114 108.800 -0.079 0.000 2.611 265 G HA2 0.183 4.141 3.960 -0.003 0.000 0.273 265 G HA3 0.183 4.141 3.960 -0.003 0.000 0.273 265 G C 1.033 175.884 174.900 -0.082 0.000 1.305 265 G CA 0.267 45.317 45.100 -0.083 0.000 1.010 265 G HN 0.731 nan 8.290 nan 0.000 0.509 266 S N -1.100 114.560 115.700 -0.067 0.000 2.402 266 S HA 0.007 4.475 4.470 -0.003 0.000 0.229 266 S C 2.075 176.655 174.600 -0.032 0.000 1.021 266 S CA 1.386 59.557 58.200 -0.049 0.000 0.974 266 S CB -0.197 62.989 63.200 -0.023 0.000 0.800 266 S HN 1.029 nan 8.310 nan 0.000 0.484 267 A N 0.442 123.248 122.820 -0.024 0.000 2.307 267 A HA 0.616 4.934 4.320 -0.003 0.000 0.218 267 A C 1.585 179.154 177.584 -0.024 0.000 1.228 267 A CA 0.335 52.359 52.037 -0.022 0.000 0.857 267 A CB -1.008 17.982 19.000 -0.015 0.000 0.897 267 A HN 1.508 nan 8.150 nan 0.000 0.495 268 G N -0.072 108.713 108.800 -0.024 0.000 2.143 268 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.249 268 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.249 268 G C -0.313 174.608 174.900 0.036 0.000 0.981 268 G CA 0.225 45.320 45.100 -0.008 0.000 0.665 268 G HN 0.652 nan 8.290 nan 0.000 0.528 269 E N -0.085 120.126 120.200 0.018 0.000 2.338 269 E HA 0.586 4.934 4.350 -0.003 0.000 0.272 269 E C 0.734 177.345 176.600 0.019 0.000 1.029 269 E CA -0.723 55.701 56.400 0.040 0.000 0.872 269 E CB 1.364 31.077 29.700 0.021 0.000 1.015 269 E HN 0.442 nan 8.360 nan 0.000 0.417 270 L N 2.637 123.880 121.223 0.033 0.000 2.453 270 L HA 0.134 4.472 4.340 -0.003 0.000 0.272 270 L C -0.536 176.326 176.870 -0.013 0.000 1.182 270 L CA 0.114 54.919 54.840 -0.058 0.000 0.858 270 L CB 0.306 42.323 42.059 -0.069 0.000 1.120 270 L HN 0.359 nan 8.230 nan 0.000 0.474 271 K N 7.409 127.788 120.400 -0.035 0.000 2.579 271 K HA 0.342 4.660 4.320 -0.003 0.000 0.250 271 K C -0.788 175.813 176.600 0.002 0.000 0.952 271 K CA -0.453 55.835 56.287 0.002 0.000 0.857 271 K CB 2.058 34.551 32.500 -0.011 0.000 1.123 271 K HN 0.640 nan 8.250 nan 0.000 0.433 272 I N 1.796 122.383 120.570 0.029 0.000 2.471 272 I HA 0.191 4.359 4.170 -0.003 0.000 0.286 272 I C -0.407 175.754 176.117 0.074 0.000 1.079 272 I CA 0.085 61.394 61.300 0.016 0.000 1.398 272 I CB 0.609 38.605 38.000 -0.007 0.000 1.403 272 I HN 0.693 nan 8.210 nan 0.000 0.530 273 A N 6.495 129.337 122.820 0.036 0.000 3.216 273 A HA 0.285 4.603 4.320 -0.003 0.000 0.321 273 A C -0.375 177.224 177.584 0.024 0.000 1.042 273 A CA -0.575 51.533 52.037 0.119 0.000 0.838 273 A CB -0.160 18.872 19.000 0.055 0.000 1.136 273 A HN 0.765 nan 8.150 nan 0.000 0.483 274 D N 0.076 120.391 120.400 -0.143 0.000 2.643 274 D HA 0.176 4.814 4.640 -0.003 0.000 0.244 274 D C -0.864 175.206 176.300 -0.383 0.000 1.257 274 D CA -0.295 53.547 54.000 -0.262 0.000 0.831 274 D CB -0.461 40.148 40.800 -0.317 0.000 1.043 274 D HN 0.228 nan 8.370 nan 0.000 0.488 275 F N 1.610 121.513 119.950 -0.079 0.000 2.413 275 F HA 0.478 5.003 4.527 -0.002 0.000 0.359 275 F C 1.865 177.587 175.800 -0.131 0.000 1.122 275 F CA -0.582 57.363 58.000 -0.090 0.000 1.160 275 F CB 0.949 39.930 39.000 -0.032 0.000 1.146 275 F HN 0.021 nan 8.300 nan 0.000 0.514 276 G N 3.004 111.687 108.800 -0.196 0.000 3.568 276 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.233 276 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.233 276 G C -0.452 174.274 174.900 -0.290 0.000 1.064 276 G CA -0.332 44.442 45.100 -0.543 0.000 0.931 276 G HN 0.837 nan 8.290 nan 0.000 0.493 277 W N -0.646 120.507 121.300 -0.246 0.000 3.228 277 W HA -0.160 4.498 4.660 -0.003 0.000 0.446 277 W C 0.844 177.310 176.519 -0.089 0.000 1.821 277 W CA 0.043 57.172 57.345 -0.360 0.000 0.492 277 W CB -1.733 27.438 29.460 -0.481 0.000 2.865 277 W HN 0.915 nan 8.180 nan 0.000 0.483 278 S N 1.535 117.325 115.700 0.150 0.000 2.537 278 S HA 0.330 4.799 4.470 -0.003 0.000 0.286 278 S C 0.755 175.476 174.600 0.201 0.000 1.299 278 S CA 0.516 58.815 58.200 0.166 0.000 1.067 278 S CB 0.838 64.050 63.200 0.021 0.000 0.864 278 S HN 0.789 nan 8.310 nan 0.000 0.494 279 V N 3.344 123.384 119.914 0.211 0.000 3.166 279 V HA 0.460 4.578 4.120 -0.003 0.000 0.332 279 V C 0.065 176.233 176.094 0.123 0.000 1.434 279 V CA -0.398 61.959 62.300 0.096 0.000 1.121 279 V CB -0.832 31.004 31.823 0.022 0.000 1.062 279 V HN 0.956 nan 8.190 nan 0.000 0.489 280 H N -0.496 118.561 119.070 -0.022 0.000 2.946 280 H HA 0.821 5.376 4.556 -0.002 0.000 0.365 280 H C -0.250 175.067 175.328 -0.019 0.000 1.197 280 H CA -0.497 55.533 56.048 -0.030 0.000 1.131 280 H CB 1.861 31.607 29.762 -0.027 0.000 1.849 280 H HN 0.210 nan 8.280 nan 0.000 0.555 281 A N 2.364 125.146 122.820 -0.064 0.000 2.492 281 A HA 0.372 4.690 4.320 -0.003 0.000 0.254 281 A C -2.184 175.269 177.584 -0.220 0.000 1.091 281 A CA -0.889 51.078 52.037 -0.117 0.000 0.768 281 A CB -0.863 18.124 19.000 -0.022 0.000 1.028 281 A HN 0.554 nan 8.150 nan 0.000 0.498 282 P HA 0.283 nan 4.420 nan 0.000 0.274 282 P C 0.240 177.456 177.300 -0.140 0.000 1.237 282 P CA -0.316 62.648 63.100 -0.226 0.000 0.793 282 P CB 0.965 32.562 31.700 -0.171 0.000 0.977 283 S N -0.513 115.081 115.700 -0.178 0.000 2.686 283 S HA 0.205 4.673 4.470 -0.003 0.000 0.270 283 S C 0.959 175.513 174.600 -0.077 0.000 1.194 283 S CA 0.035 58.146 58.200 -0.148 0.000 0.990 283 S CB 0.236 63.194 63.200 -0.403 0.000 1.029 283 S HN 0.422 nan 8.310 nan 0.000 0.560 284 S N -1.002 114.691 115.700 -0.012 0.000 2.701 284 S HA 0.137 4.605 4.470 -0.003 0.000 0.220 284 S C 0.607 175.211 174.600 0.007 0.000 0.954 284 S CA -0.524 57.684 58.200 0.013 0.000 0.936 284 S CB -0.536 62.692 63.200 0.047 0.000 0.777 284 S HN 0.679 nan 8.310 nan 0.000 0.518 285 R N 1.923 122.404 120.500 -0.032 0.000 2.537 285 R HA 0.178 4.516 4.340 -0.003 0.000 0.280 285 R C -0.162 176.118 176.300 -0.033 0.000 1.058 285 R CA -0.332 55.750 56.100 -0.031 0.000 1.057 285 R CB 0.442 30.701 30.300 -0.069 0.000 0.973 285 R HN 0.383 nan 8.270 nan 0.000 0.438 286 R N 1.934 122.404 120.500 -0.050 0.000 2.570 286 R HA 0.048 4.386 4.340 -0.003 0.000 0.277 286 R C -0.270 175.994 176.300 -0.060 0.000 1.039 286 R CA 0.539 56.602 56.100 -0.062 0.000 1.065 286 R CB 0.774 30.892 30.300 -0.304 0.000 0.964 286 R HN 0.532 nan 8.270 nan 0.000 0.428 287 T N 1.215 115.804 114.554 0.059 0.000 2.908 287 T HA 0.492 4.840 4.350 -0.003 0.000 0.290 287 T C -0.080 174.714 174.700 0.157 0.000 1.034 287 T CA -0.746 61.388 62.100 0.056 0.000 1.010 287 T CB 1.956 70.843 68.868 0.032 0.000 1.068 287 T HN 0.743 nan 8.240 nan 0.000 0.481 288 T N -0.999 113.622 114.554 0.111 0.000 2.804 288 T HA 0.543 4.891 4.350 -0.003 0.000 0.290 288 T C 1.097 175.850 174.700 0.089 0.000 1.099 288 T CA -0.946 61.248 62.100 0.157 0.000 1.011 288 T CB 0.589 69.576 68.868 0.198 0.000 1.291 288 T HN 0.323 nan 8.240 nan 0.000 0.523 289 L N -0.140 121.135 121.223 0.086 0.000 2.275 289 L HA 0.042 4.380 4.340 -0.003 0.000 0.215 289 L C 2.200 179.091 176.870 0.035 0.000 1.119 289 L CA 0.741 55.611 54.840 0.050 0.000 0.790 289 L CB -0.454 41.630 42.059 0.042 0.000 0.919 289 L HN 0.765 nan 8.230 nan 0.000 0.443 290 C N -0.429 118.897 119.300 0.043 0.000 2.696 290 C HA 0.512 4.971 4.460 -0.003 0.000 0.264 290 C C 1.330 176.327 174.990 0.011 0.000 1.288 290 C CA 0.121 59.153 59.018 0.023 0.000 1.717 290 C CB -0.934 26.811 27.740 0.008 0.000 1.893 290 C HN 0.746 nan 8.230 nan 0.000 0.577 291 G N 0.011 108.815 108.800 0.007 0.000 2.270 291 G HA2 0.040 3.998 3.960 -0.003 0.000 0.268 291 G HA3 0.040 3.998 3.960 -0.003 0.000 0.268 291 G C -0.743 174.146 174.900 -0.018 0.000 1.312 291 G CA -0.429 44.657 45.100 -0.024 0.000 1.050 291 G HN -0.005 nan 8.290 nan 0.000 0.474 292 T N 2.143 116.675 114.554 -0.036 0.000 2.784 292 T HA 0.260 4.608 4.350 -0.003 0.000 0.291 292 T C 1.919 176.626 174.700 0.011 0.000 0.942 292 T CA 0.348 62.438 62.100 -0.018 0.000 1.161 292 T CB 0.935 69.786 68.868 -0.028 0.000 0.885 292 T HN 0.618 nan 8.240 nan 0.000 0.534 293 L N 3.155 124.335 121.223 -0.072 0.000 1.978 293 L HA -0.201 4.138 4.340 -0.003 0.000 0.218 293 L C 1.993 178.803 176.870 -0.101 0.000 1.075 293 L CA 1.905 56.639 54.840 -0.177 0.000 0.767 293 L CB -0.237 41.548 42.059 -0.456 0.000 0.890 293 L HN 0.690 nan 8.230 nan 0.000 0.434 294 D N -1.324 119.048 120.400 -0.048 0.000 2.351 294 D HA -0.195 4.443 4.640 -0.003 0.000 0.216 294 D C 1.296 177.575 176.300 -0.034 0.000 0.968 294 D CA 1.225 55.215 54.000 -0.018 0.000 0.899 294 D CB 0.068 40.850 40.800 -0.030 0.000 0.907 294 D HN 0.473 nan 8.370 nan 0.000 0.514 295 Y N 0.046 120.366 120.300 0.033 0.000 2.467 295 Y HA 0.245 4.794 4.550 -0.003 0.000 0.250 295 Y C 0.823 176.802 175.900 0.130 0.000 1.155 295 Y CA -0.259 57.902 58.100 0.103 0.000 1.249 295 Y CB 0.396 38.863 38.460 0.011 0.000 1.146 295 Y HN -0.204 nan 8.280 nan 0.000 0.524 296 L N 4.506 125.799 121.223 0.117 0.000 2.410 296 L HA 0.167 4.505 4.340 -0.003 0.000 0.273 296 L C -2.078 174.612 176.870 -0.299 0.000 1.144 296 L CA -1.712 53.094 54.840 -0.056 0.000 0.863 296 L CB 0.489 42.512 42.059 -0.059 0.000 1.140 296 L HN -0.097 nan 8.230 nan 0.000 0.463 297 P HA 0.237 nan 4.420 nan 0.000 0.279 297 P C -2.419 174.304 177.300 -0.962 0.000 1.252 297 P CA -1.893 60.368 63.100 -1.399 0.000 0.811 297 P CB 0.819 31.915 31.700 -1.006 0.000 1.035 298 P HA -0.213 nan 4.420 nan 0.000 0.215 298 P C 1.613 178.603 177.300 -0.517 0.000 1.157 298 P CA 1.789 64.428 63.100 -0.768 0.000 0.874 298 P CB -0.239 30.796 31.700 -1.109 0.000 0.790 299 E N -0.447 119.462 120.200 -0.485 0.000 2.219 299 E HA -0.200 4.148 4.350 -0.003 0.000 0.198 299 E C 1.785 178.234 176.600 -0.253 0.000 0.998 299 E CA 1.393 57.628 56.400 -0.274 0.000 0.818 299 E CB -1.092 28.505 29.700 -0.172 0.000 0.741 299 E HN 0.327 nan 8.360 nan 0.000 0.477 300 M N 0.755 120.134 119.600 -0.369 0.000 2.216 300 M HA 0.064 4.542 4.480 -0.003 0.000 0.264 300 M C 2.707 178.863 176.300 -0.241 0.000 1.080 300 M CA 1.150 56.219 55.300 -0.386 0.000 1.153 300 M CB -0.278 32.054 32.600 -0.447 0.000 1.356 300 M HN 0.150 nan 8.290 nan 0.000 0.432 301 I N -2.032 118.403 120.570 -0.224 0.000 2.761 301 I HA -0.077 4.091 4.170 -0.003 0.000 0.261 301 I C 1.300 177.294 176.117 -0.205 0.000 1.198 301 I CA 1.381 62.572 61.300 -0.181 0.000 1.482 301 I CB -0.404 37.535 38.000 -0.103 0.000 1.100 301 I HN 0.235 nan 8.210 nan 0.000 0.445 302 E N 1.520 121.610 120.200 -0.182 0.000 2.478 302 E HA 0.169 4.517 4.350 -0.003 0.000 0.194 302 E C 1.165 177.702 176.600 -0.105 0.000 1.045 302 E CA 0.490 56.810 56.400 -0.134 0.000 0.868 302 E CB 0.279 29.922 29.700 -0.095 0.000 0.885 302 E HN 0.737 nan 8.360 nan 0.000 0.505 303 G N 1.892 110.628 108.800 -0.106 0.000 2.165 303 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.226 303 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.226 303 G C -0.038 174.839 174.900 -0.038 0.000 1.035 303 G CA -0.036 45.023 45.100 -0.068 0.000 0.744 303 G HN 0.077 nan 8.290 nan 0.000 0.501 304 R N -0.865 119.615 120.500 -0.033 0.000 2.893 304 R HA 0.800 5.139 4.340 -0.003 0.000 0.245 304 R C 1.230 177.565 176.300 0.058 0.000 1.192 304 R CA -0.807 55.289 56.100 -0.006 0.000 1.077 304 R CB 0.624 30.912 30.300 -0.021 0.000 1.253 304 R HN 0.439 nan 8.270 nan 0.000 0.505 305 M N 1.028 120.649 119.600 0.035 0.000 2.288 305 M HA 0.378 4.856 4.480 -0.003 0.000 0.334 305 M C -0.551 175.793 176.300 0.074 0.000 1.150 305 M CA -0.218 55.094 55.300 0.021 0.000 1.118 305 M CB 1.113 33.666 32.600 -0.080 0.000 1.501 305 M HN 0.520 nan 8.290 nan 0.000 0.462 306 H N -0.205 118.805 119.070 -0.101 0.000 2.768 306 H HA 0.758 5.312 4.556 -0.003 0.000 0.371 306 H C -1.881 173.392 175.328 -0.092 0.000 1.151 306 H CA -0.997 54.995 56.048 -0.093 0.000 1.165 306 H CB 1.234 30.942 29.762 -0.090 0.000 1.722 306 H HN 0.852 nan 8.280 nan 0.000 0.543 307 D N -0.246 120.150 120.400 -0.005 0.000 3.035 307 D HA 0.051 4.690 4.640 -0.003 0.000 0.248 307 D C 1.269 177.561 176.300 -0.013 0.000 1.260 307 D CA -0.293 53.670 54.000 -0.062 0.000 1.058 307 D CB 0.157 40.913 40.800 -0.073 0.000 1.262 307 D HN 0.577 nan 8.370 nan 0.000 0.633 308 E N 0.016 120.163 120.200 -0.089 0.000 2.209 308 E HA -0.235 4.113 4.350 -0.003 0.000 0.196 308 E C 1.203 177.827 176.600 0.039 0.000 0.993 308 E CA 0.822 57.123 56.400 -0.165 0.000 0.819 308 E CB -0.220 29.248 29.700 -0.386 0.000 0.745 308 E HN 0.114 nan 8.360 nan 0.000 0.477 309 K N 0.833 121.272 120.400 0.065 0.000 2.360 309 K HA -0.045 4.274 4.320 -0.003 0.000 0.201 309 K C 2.073 178.771 176.600 0.164 0.000 1.046 309 K CA 0.642 57.002 56.287 0.122 0.000 0.945 309 K CB -0.228 32.329 32.500 0.094 0.000 0.750 309 K HN 0.162 nan 8.250 nan 0.000 0.464 310 V N 1.727 121.734 119.914 0.156 0.000 2.626 310 V HA -0.197 3.922 4.120 -0.003 0.000 0.252 310 V C 1.460 177.684 176.094 0.217 0.000 1.067 310 V CA 1.660 64.064 62.300 0.173 0.000 1.081 310 V CB -0.359 31.583 31.823 0.199 0.000 0.686 310 V HN 0.221 nan 8.190 nan 0.000 0.468 311 D N -0.235 120.291 120.400 0.210 0.000 2.224 311 D HA -0.050 4.588 4.640 -0.003 0.000 0.205 311 D C 2.047 178.452 176.300 0.176 0.000 0.965 311 D CA 0.652 54.769 54.000 0.194 0.000 0.852 311 D CB 0.058 41.017 40.800 0.265 0.000 0.947 311 D HN 0.243 nan 8.370 nan 0.000 0.494 312 L N 0.004 121.346 121.223 0.198 0.000 2.131 312 L HA -0.079 4.260 4.340 -0.003 0.000 0.206 312 L C 2.244 179.204 176.870 0.150 0.000 1.087 312 L CA 0.888 55.820 54.840 0.155 0.000 0.767 312 L CB -1.082 41.073 42.059 0.159 0.000 0.917 312 L HN 0.318 nan 8.230 nan 0.000 0.441 313 W N 0.964 122.281 121.300 0.028 0.000 2.355 313 W HA -0.203 4.455 4.660 -0.003 0.000 0.309 313 W C 2.337 178.847 176.519 -0.014 0.000 1.206 313 W CA 1.629 58.973 57.345 -0.002 0.000 1.284 313 W CB -0.181 29.270 29.460 -0.016 0.000 1.145 313 W HN 0.119 nan 8.180 nan 0.000 0.502 314 S N 1.333 117.180 115.700 0.246 0.000 2.383 314 S HA -0.217 4.251 4.470 -0.003 0.000 0.229 314 S C 1.705 176.324 174.600 0.031 0.000 1.030 314 S CA 1.465 59.777 58.200 0.187 0.000 1.002 314 S CB -0.713 62.616 63.200 0.215 0.000 0.829 314 S HN 0.140 nan 8.310 nan 0.000 0.467 315 L N 1.690 122.919 121.223 0.009 0.000 2.083 315 L HA 0.012 4.350 4.340 -0.003 0.000 0.209 315 L C 2.362 179.163 176.870 -0.116 0.000 1.083 315 L CA 1.645 56.470 54.840 -0.025 0.000 0.752 315 L CB -1.396 40.674 42.059 0.018 0.000 0.899 315 L HN 0.361 nan 8.230 nan 0.000 0.433 316 G N -1.753 106.920 108.800 -0.213 0.000 2.402 316 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.216 316 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.216 316 G C 1.594 176.230 174.900 -0.440 0.000 1.162 316 G CA 0.883 45.786 45.100 -0.328 0.000 0.777 316 G HN 0.274 nan 8.290 nan 0.000 0.539 317 V N 0.682 120.258 119.914 -0.564 0.000 2.295 317 V HA -0.128 3.990 4.120 -0.003 0.000 0.246 317 V C 2.690 178.522 176.094 -0.438 0.000 1.049 317 V CA 1.599 63.507 62.300 -0.653 0.000 1.024 317 V CB -0.473 30.851 31.823 -0.832 0.000 0.648 317 V HN 0.325 nan 8.190 nan 0.000 0.447 318 L N -0.237 120.818 121.223 -0.281 0.000 2.046 318 L HA -0.178 4.161 4.340 -0.003 0.000 0.208 318 L C 2.468 179.015 176.870 -0.537 0.000 1.077 318 L CA 2.202 56.826 54.840 -0.359 0.000 0.747 318 L CB -0.828 41.047 42.059 -0.306 0.000 0.896 318 L HN 0.468 nan 8.230 nan 0.000 0.432 319 C N -1.380 117.768 119.300 -0.254 0.000 2.429 319 C HA -0.235 4.223 4.460 -0.003 0.000 0.277 319 C C 2.755 177.747 174.990 0.004 0.000 1.262 319 C CA 1.006 60.002 59.018 -0.037 0.000 1.733 319 C CB -0.999 26.746 27.740 0.010 0.000 2.010 319 C HN 0.696 nan 8.230 nan 0.000 0.483 320 Y N 1.227 121.398 120.300 -0.215 0.000 2.145 320 Y HA -0.163 4.385 4.550 -0.003 0.000 0.286 320 Y C 2.505 178.324 175.900 -0.136 0.000 1.145 320 Y CA 2.397 60.378 58.100 -0.198 0.000 1.148 320 Y CB -0.487 37.722 38.460 -0.419 0.000 0.981 320 Y HN 0.460 nan 8.280 nan 0.000 0.507 321 E N -0.303 119.926 120.200 0.048 0.000 2.110 321 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 321 E C 2.084 178.734 176.600 0.084 0.000 0.988 321 E CA 1.492 57.917 56.400 0.043 0.000 0.804 321 E CB -0.484 29.220 29.700 0.005 0.000 0.745 321 E HN 0.627 nan 8.360 nan 0.000 0.458 322 F N 0.249 120.205 119.950 0.011 0.000 2.134 322 F HA -0.181 4.344 4.527 -0.002 0.000 0.299 322 F C 2.185 177.959 175.800 -0.044 0.000 1.097 322 F CA 0.380 58.366 58.000 -0.023 0.000 1.264 322 F CB 0.020 39.196 39.000 0.293 0.000 1.001 322 F HN 0.075 nan 8.300 nan 0.000 0.479 323 L N -0.842 120.509 121.223 0.213 0.000 2.240 323 L HA -0.101 4.237 4.340 -0.003 0.000 0.211 323 L C 1.870 178.821 176.870 0.136 0.000 1.106 323 L CA 0.365 55.301 54.840 0.160 0.000 0.793 323 L CB -0.214 41.905 42.059 0.100 0.000 0.927 323 L HN -0.002 nan 8.230 nan 0.000 0.446 324 V N -1.373 118.520 119.914 -0.036 0.000 3.085 324 V HA 0.294 4.412 4.120 -0.003 0.000 0.245 324 V C 1.608 177.725 176.094 0.038 0.000 1.114 324 V CA 1.043 63.348 62.300 0.008 0.000 1.108 324 V CB 0.506 32.093 31.823 -0.393 0.000 0.798 324 V HN 0.567 nan 8.190 nan 0.000 0.471 325 G N 1.196 109.987 108.800 -0.016 0.000 2.218 325 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.216 325 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.216 325 G C 0.195 175.097 174.900 0.004 0.000 0.994 325 G CA 0.201 45.278 45.100 -0.039 0.000 0.637 325 G HN 0.712 nan 8.290 nan 0.000 0.505 326 K N -0.106 120.325 120.400 0.052 0.000 2.551 326 K HA 0.637 4.956 4.320 -0.003 0.000 0.269 326 K C -3.388 173.270 176.600 0.096 0.000 0.949 326 K CA -1.902 54.426 56.287 0.068 0.000 0.849 326 K CB 3.093 35.626 32.500 0.055 0.000 1.411 326 K HN 0.021 nan 8.250 nan 0.000 0.432 327 P HA 0.035 nan 4.420 nan 0.000 0.269 327 P C -1.886 175.146 177.300 -0.446 0.000 1.215 327 P CA -0.948 62.015 63.100 -0.228 0.000 0.780 327 P CB 0.381 31.913 31.700 -0.279 0.000 0.898 328 P HA -0.105 nan 4.420 nan 0.000 0.220 328 P C 0.668 177.300 177.300 -1.114 0.000 1.148 328 P CA 1.606 63.678 63.100 -1.714 0.000 0.803 328 P CB -0.152 29.918 31.700 -2.717 0.000 0.782 329 F N -0.398 119.322 119.950 -0.382 0.000 2.639 329 F HA 0.290 4.816 4.527 -0.003 0.000 0.302 329 F C 1.122 176.824 175.800 -0.163 0.000 1.097 329 F CA -0.824 57.049 58.000 -0.212 0.000 1.294 329 F CB -0.247 38.657 39.000 -0.159 0.000 1.027 329 F HN -0.129 nan 8.300 nan 0.000 0.550 330 E N 2.118 122.279 120.200 -0.066 0.000 2.452 330 E HA 0.388 4.737 4.350 -0.003 0.000 0.261 330 E C -0.239 176.346 176.600 -0.025 0.000 0.987 330 E CA -0.005 56.364 56.400 -0.051 0.000 0.926 330 E CB 0.654 30.324 29.700 -0.050 0.000 0.934 330 E HN 0.315 nan 8.360 nan 0.000 0.452 331 A N 4.074 126.875 122.820 -0.032 0.000 2.583 331 A HA 0.300 4.618 4.320 -0.003 0.000 0.289 331 A C 0.212 177.793 177.584 -0.005 0.000 1.151 331 A CA -0.715 51.316 52.037 -0.009 0.000 0.695 331 A CB 1.153 20.154 19.000 0.002 0.000 1.290 331 A HN 0.764 nan 8.150 nan 0.000 0.419 332 N N 0.043 118.752 118.700 0.015 0.000 2.188 332 N HA -0.050 4.688 4.740 -0.003 0.000 0.184 332 N C 0.774 176.315 175.510 0.051 0.000 1.018 332 N CA 1.984 55.052 53.050 0.029 0.000 0.858 332 N CB -0.161 38.344 38.487 0.031 0.000 0.989 332 N HN 0.899 nan 8.380 nan 0.000 0.426 333 T N -3.385 111.204 114.554 0.058 0.000 2.926 333 T HA 0.344 4.692 4.350 -0.003 0.000 0.289 333 T C 0.805 175.577 174.700 0.120 0.000 1.054 333 T CA -0.741 61.428 62.100 0.115 0.000 1.015 333 T CB 1.117 70.045 68.868 0.099 0.000 1.167 333 T HN -0.122 nan 8.240 nan 0.000 0.526 334 Y N 1.028 121.295 120.300 -0.056 0.000 2.163 334 Y HA -0.091 4.458 4.550 -0.003 0.000 0.288 334 Y C 3.105 178.949 175.900 -0.093 0.000 1.136 334 Y CA 1.930 59.935 58.100 -0.158 0.000 1.147 334 Y CB -0.577 37.811 38.460 -0.120 0.000 0.987 334 Y HN 0.829 nan 8.280 nan 0.000 0.509 335 Q N 0.059 120.010 119.800 0.252 0.000 2.135 335 Q HA -0.282 4.057 4.340 -0.003 0.000 0.204 335 Q C 1.836 177.932 176.000 0.160 0.000 0.981 335 Q CA 1.944 57.902 55.803 0.259 0.000 0.856 335 Q CB -0.435 28.405 28.738 0.170 0.000 0.902 335 Q HN 0.402 nan 8.270 nan 0.000 0.425 336 E N 1.063 121.318 120.200 0.092 0.000 2.072 336 E HA -0.114 4.235 4.350 -0.003 0.000 0.191 336 E C 1.820 178.443 176.600 0.040 0.000 0.985 336 E CA 2.114 58.550 56.400 0.059 0.000 0.801 336 E CB -0.358 29.368 29.700 0.043 0.000 0.750 336 E HN 0.434 nan 8.360 nan 0.000 0.452 337 T N -0.339 114.204 114.554 -0.018 0.000 2.777 337 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 337 T C 1.474 176.143 174.700 -0.052 0.000 1.040 337 T CA 1.397 63.457 62.100 -0.067 0.000 1.141 337 T CB -0.580 68.161 68.868 -0.212 0.000 0.868 337 T HN 0.292 nan 8.240 nan 0.000 0.444 338 Y N 1.307 121.578 120.300 -0.047 0.000 2.114 338 Y HA -0.221 4.328 4.550 -0.003 0.000 0.282 338 Y C 2.712 178.561 175.900 -0.085 0.000 1.165 338 Y CA 1.364 59.422 58.100 -0.070 0.000 1.148 338 Y CB -0.045 38.401 38.460 -0.024 0.000 0.972 338 Y HN 0.115 nan 8.280 nan 0.000 0.504 339 K N 0.586 121.063 120.400 0.128 0.000 2.001 339 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 339 K C 2.116 178.724 176.600 0.013 0.000 1.048 339 K CA 1.263 57.583 56.287 0.054 0.000 0.932 339 K CB -0.126 32.407 32.500 0.054 0.000 0.715 339 K HN 0.176 nan 8.250 nan 0.000 0.437 340 R N 0.413 120.925 120.500 0.019 0.000 2.117 340 R HA -0.135 4.204 4.340 -0.003 0.000 0.243 340 R C 2.349 178.556 176.300 -0.156 0.000 1.143 340 R CA 1.738 57.860 56.100 0.037 0.000 0.968 340 R CB -0.407 29.988 30.300 0.158 0.000 0.863 340 R HN 0.326 nan 8.270 nan 0.000 0.444 341 I N 0.558 120.909 120.570 -0.365 0.000 2.202 341 I HA -0.256 3.912 4.170 -0.003 0.000 0.242 341 I C 2.524 178.456 176.117 -0.308 0.000 1.091 341 I CA 1.510 62.403 61.300 -0.677 0.000 1.368 341 I CB -0.383 37.310 38.000 -0.511 0.000 1.058 341 I HN 0.219 nan 8.210 nan 0.000 0.410 342 S N 0.875 116.488 115.700 -0.144 0.000 2.442 342 S HA -0.128 4.341 4.470 -0.003 0.000 0.236 342 S C 1.866 176.525 174.600 0.100 0.000 1.007 342 S CA 0.823 59.013 58.200 -0.017 0.000 0.965 342 S CB -0.343 62.853 63.200 -0.006 0.000 0.773 342 S HN 0.445 nan 8.310 nan 0.000 0.504 343 R N 0.456 120.984 120.500 0.046 0.000 2.432 343 R HA 0.348 4.686 4.340 -0.003 0.000 0.260 343 R C -0.157 176.218 176.300 0.125 0.000 0.935 343 R CA 0.205 56.346 56.100 0.068 0.000 1.080 343 R CB 0.457 30.777 30.300 0.034 0.000 1.155 343 R HN 0.236 nan 8.270 nan 0.000 0.531 344 V N 2.378 122.385 119.914 0.155 0.000 5.726 344 V HA -0.263 3.856 4.120 -0.003 0.000 0.260 344 V C 0.014 176.350 176.094 0.404 0.000 0.657 344 V CA 1.452 63.958 62.300 0.343 0.000 0.584 344 V CB -1.750 30.330 31.823 0.429 0.000 0.241 344 V HN 0.468 nan 8.190 nan 0.000 0.652 345 E N 1.990 122.406 120.200 0.360 0.000 2.081 345 E HA 0.658 5.006 4.350 -0.003 0.000 0.276 345 E C -0.338 176.461 176.600 0.330 0.000 0.950 345 E CA -0.707 55.823 56.400 0.215 0.000 0.776 345 E CB 0.902 30.669 29.700 0.112 0.000 1.094 345 E HN 0.611 nan 8.360 nan 0.000 0.402 346 F N 0.582 120.498 119.950 -0.055 0.000 2.713 346 F HA 0.607 5.132 4.527 -0.002 0.000 0.311 346 F C -1.216 174.391 175.800 -0.320 0.000 1.141 346 F CA -0.916 56.908 58.000 -0.294 0.000 0.939 346 F CB 1.375 39.950 39.000 -0.708 0.000 1.325 346 F HN 0.157 nan 8.300 nan 0.000 0.453 347 T N -1.014 113.411 114.554 -0.214 0.000 2.906 347 T HA 0.711 5.059 4.350 -0.003 0.000 0.295 347 T C -1.347 173.302 174.700 -0.084 0.000 1.061 347 T CA -0.655 61.305 62.100 -0.233 0.000 1.000 347 T CB 1.604 70.409 68.868 -0.104 0.000 1.103 347 T HN 0.567 nan 8.240 nan 0.000 0.486 348 F N 1.802 121.779 119.950 0.044 0.000 2.404 348 F HA 0.539 5.064 4.527 -0.003 0.000 0.339 348 F C -1.949 173.739 175.800 -0.188 0.000 1.105 348 F CA -2.091 55.896 58.000 -0.021 0.000 1.087 348 F CB 1.200 40.150 39.000 -0.083 0.000 1.143 348 F HN 0.395 nan 8.300 nan 0.000 0.491 349 P HA 0.105 nan 4.420 nan 0.000 0.274 349 P C -0.001 177.060 177.300 -0.399 0.000 1.231 349 P CA -0.186 62.697 63.100 -0.362 0.000 0.790 349 P CB 0.739 31.987 31.700 -0.754 0.000 0.951 350 D N 0.541 120.826 120.400 -0.191 0.000 2.190 350 D HA -0.172 4.466 4.640 -0.003 0.000 0.200 350 D C 1.392 177.639 176.300 -0.088 0.000 0.992 350 D CA 1.386 55.330 54.000 -0.093 0.000 0.854 350 D CB -0.519 40.287 40.800 0.010 0.000 0.936 350 D HN 0.512 nan 8.370 nan 0.000 0.462 351 F N -0.336 119.606 119.950 -0.013 0.000 2.748 351 F HA 0.130 4.655 4.527 -0.003 0.000 0.299 351 F C 0.637 176.410 175.800 -0.044 0.000 1.154 351 F CA -0.305 57.681 58.000 -0.023 0.000 1.446 351 F CB -0.840 38.151 39.000 -0.016 0.000 1.112 351 F HN -0.334 nan 8.300 nan 0.000 0.584 352 V N 2.989 122.670 119.914 -0.388 0.000 2.508 352 V HA 0.125 4.244 4.120 -0.003 0.000 0.281 352 V C 0.925 176.876 176.094 -0.237 0.000 1.041 352 V CA -0.213 61.911 62.300 -0.294 0.000 1.016 352 V CB 0.410 31.965 31.823 -0.447 0.000 0.984 352 V HN 0.517 nan 8.190 nan 0.000 0.478 353 T N 2.054 116.513 114.554 -0.158 0.000 2.860 353 T HA 0.172 4.521 4.350 -0.003 0.000 0.299 353 T C 1.081 175.621 174.700 -0.266 0.000 1.045 353 T CA -0.557 61.465 62.100 -0.129 0.000 1.071 353 T CB 0.987 69.875 68.868 0.033 0.000 0.985 353 T HN 0.639 nan 8.240 nan 0.000 0.537 354 E N 1.964 122.062 120.200 -0.170 0.000 2.085 354 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 354 E C 2.345 178.825 176.600 -0.200 0.000 0.994 354 E CA 1.716 58.007 56.400 -0.181 0.000 0.801 354 E CB -1.077 28.575 29.700 -0.081 0.000 0.743 354 E HN 0.942 nan 8.360 nan 0.000 0.453 355 G N 1.210 109.936 108.800 -0.123 0.000 2.418 355 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.217 355 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.217 355 G C 1.759 176.316 174.900 -0.571 0.000 1.158 355 G CA 1.339 46.403 45.100 -0.060 0.000 0.771 355 G HN 0.400 nan 8.290 nan 0.000 0.545 356 A N 0.755 122.853 122.820 -1.202 0.000 1.898 356 A HA 0.042 4.360 4.320 -0.003 0.000 0.216 356 A C 2.442 179.534 177.584 -0.820 0.000 1.181 356 A CA 1.455 52.586 52.037 -1.510 0.000 0.620 356 A CB -0.339 17.841 19.000 -1.367 0.000 0.819 356 A HN 0.351 nan 8.150 nan 0.000 0.442 357 R N -0.300 119.742 120.500 -0.764 0.000 2.081 357 R HA -0.141 4.198 4.340 -0.003 0.000 0.235 357 R C 2.017 178.117 176.300 -0.335 0.000 1.131 357 R CA 1.420 56.998 56.100 -0.870 0.000 0.960 357 R CB -0.504 29.213 30.300 -0.972 0.000 0.856 357 R HN 0.703 nan 8.270 nan 0.000 0.436 358 D N 0.948 121.206 120.400 -0.236 0.000 2.092 358 D HA -0.182 4.456 4.640 -0.003 0.000 0.193 358 D C 1.952 178.234 176.300 -0.029 0.000 0.994 358 D CA 1.136 55.114 54.000 -0.037 0.000 0.828 358 D CB 0.133 40.991 40.800 0.097 0.000 0.963 358 D HN 0.044 nan 8.370 nan 0.000 0.450 359 L N 1.207 122.288 121.223 -0.237 0.000 1.989 359 L HA -0.135 4.204 4.340 -0.003 0.000 0.211 359 L C 2.456 179.233 176.870 -0.155 0.000 1.071 359 L CA 1.445 56.072 54.840 -0.355 0.000 0.749 359 L CB -0.732 40.925 42.059 -0.671 0.000 0.890 359 L HN 0.111 nan 8.230 nan 0.000 0.431 360 I N -1.008 119.477 120.570 -0.141 0.000 2.226 360 I HA -0.305 3.864 4.170 -0.003 0.000 0.245 360 I C 2.357 178.516 176.117 0.070 0.000 1.100 360 I CA 1.432 62.714 61.300 -0.030 0.000 1.374 360 I CB -0.406 37.669 38.000 0.126 0.000 1.057 360 I HN 0.236 nan 8.210 nan 0.000 0.413 361 S N 0.237 116.062 115.700 0.209 0.000 2.399 361 S HA -0.124 4.345 4.470 -0.003 0.000 0.231 361 S C 2.026 176.715 174.600 0.148 0.000 1.022 361 S CA 1.109 59.467 58.200 0.264 0.000 0.983 361 S CB -0.212 63.146 63.200 0.262 0.000 0.803 361 S HN 0.387 nan 8.310 nan 0.000 0.480 362 R N 0.436 120.994 120.500 0.095 0.000 2.115 362 R HA 0.145 4.483 4.340 -0.003 0.000 0.226 362 R C 1.995 178.341 176.300 0.078 0.000 1.100 362 R CA 0.729 56.886 56.100 0.094 0.000 0.980 362 R CB -0.275 30.086 30.300 0.102 0.000 0.875 362 R HN 0.349 nan 8.270 nan 0.000 0.445 363 L N 0.419 121.655 121.223 0.022 0.000 2.131 363 L HA -0.033 4.305 4.340 -0.003 0.000 0.206 363 L C 1.091 177.935 176.870 -0.044 0.000 1.087 363 L CA 0.690 55.524 54.840 -0.009 0.000 0.767 363 L CB -0.021 41.989 42.059 -0.082 0.000 0.917 363 L HN 0.114 nan 8.230 nan 0.000 0.441 364 L N 1.383 122.521 121.223 -0.140 0.000 2.727 364 L HA 0.133 4.471 4.340 -0.003 0.000 0.237 364 L C -0.163 176.822 176.870 0.192 0.000 1.370 364 L CA -0.115 54.556 54.840 -0.281 0.000 1.248 364 L CB -0.489 41.253 42.059 -0.529 0.000 1.556 364 L HN 0.027 nan 8.230 nan 0.000 0.420 365 K N -0.248 120.343 120.400 0.318 0.000 2.156 365 K HA 0.151 4.470 4.320 -0.003 0.000 0.271 365 K C 0.936 177.784 176.600 0.413 0.000 0.995 365 K CA -0.536 55.947 56.287 0.328 0.000 0.890 365 K CB 1.575 34.209 32.500 0.222 0.000 1.073 365 K HN 0.141 nan 8.250 nan 0.000 0.454 366 H N 1.742 120.959 119.070 0.245 0.000 2.353 366 H HA -0.122 4.433 4.556 -0.003 0.000 0.300 366 H C -0.055 175.303 175.328 0.050 0.000 1.090 366 H CA 1.338 57.455 56.048 0.115 0.000 1.327 366 H CB 0.494 30.292 29.762 0.059 0.000 1.383 366 H HN 0.456 nan 8.280 nan 0.000 0.508 367 N N 1.337 120.191 118.700 0.257 0.000 2.405 367 N HA 0.011 4.750 4.740 -0.003 0.000 0.260 367 N C -1.882 173.697 175.510 0.114 0.000 1.152 367 N CA -1.669 51.480 53.050 0.166 0.000 0.948 367 N CB 1.310 39.879 38.487 0.137 0.000 1.111 367 N HN 0.074 nan 8.380 nan 0.000 0.485 368 P HA -0.118 nan 4.420 nan 0.000 0.215 368 P C 0.944 178.293 177.300 0.081 0.000 1.157 368 P CA 1.412 64.553 63.100 0.068 0.000 0.874 368 P CB 0.231 31.949 31.700 0.031 0.000 0.790 369 S N -0.864 114.876 115.700 0.066 0.000 2.469 369 S HA -0.204 4.264 4.470 -0.003 0.000 0.238 369 S C 1.911 176.555 174.600 0.073 0.000 0.998 369 S CA 0.994 59.231 58.200 0.061 0.000 0.957 369 S CB -0.706 62.522 63.200 0.047 0.000 0.764 369 S HN 0.346 nan 8.310 nan 0.000 0.514 370 Q N 0.690 120.543 119.800 0.088 0.000 2.424 370 Q HA 0.093 4.431 4.340 -0.003 0.000 0.204 370 Q C 0.257 176.321 176.000 0.107 0.000 0.933 370 Q CA 0.029 55.888 55.803 0.094 0.000 0.929 370 Q CB 0.264 29.064 28.738 0.102 0.000 1.037 370 Q HN 0.417 nan 8.270 nan 0.000 0.511 371 R N 2.101 122.672 120.500 0.119 0.000 2.539 371 R HA 0.211 4.550 4.340 -0.003 0.000 0.275 371 R C -2.211 174.154 176.300 0.109 0.000 1.077 371 R CA -1.579 54.597 56.100 0.126 0.000 1.097 371 R CB 0.132 30.523 30.300 0.152 0.000 1.018 371 R HN 0.190 nan 8.270 nan 0.000 0.483 372 P HA 0.012 nan 4.420 nan 0.000 0.274 372 P C -0.562 176.801 177.300 0.105 0.000 1.246 372 P CA -0.037 63.125 63.100 0.103 0.000 0.795 372 P CB 0.689 32.455 31.700 0.110 0.000 1.006 373 M N 0.571 120.231 119.600 0.099 0.000 2.227 373 M HA 0.167 4.646 4.480 -0.003 0.000 0.316 373 M C 1.872 178.232 176.300 0.100 0.000 1.144 373 M CA -0.446 54.915 55.300 0.103 0.000 1.121 373 M CB 0.272 32.927 32.600 0.091 0.000 1.440 373 M HN 0.212 nan 8.290 nan 0.000 0.473 374 L N 0.489 121.770 121.223 0.097 0.000 2.127 374 L HA -0.245 4.094 4.340 -0.003 0.000 0.211 374 L C 2.352 179.269 176.870 0.079 0.000 1.089 374 L CA 1.314 56.198 54.840 0.074 0.000 0.757 374 L CB -0.603 41.477 42.059 0.034 0.000 0.899 374 L HN 0.679 nan 8.230 nan 0.000 0.434 375 R N 0.308 120.856 120.500 0.081 0.000 2.081 375 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 375 R C 2.013 178.365 176.300 0.087 0.000 1.131 375 R CA 1.200 57.347 56.100 0.078 0.000 0.960 375 R CB -0.709 29.634 30.300 0.072 0.000 0.856 375 R HN 0.430 nan 8.270 nan 0.000 0.436 376 E N 0.118 120.375 120.200 0.095 0.000 2.106 376 E HA -0.096 4.252 4.350 -0.003 0.000 0.192 376 E C 1.902 178.591 176.600 0.148 0.000 0.984 376 E CA 1.184 57.650 56.400 0.110 0.000 0.806 376 E CB -0.034 29.731 29.700 0.110 0.000 0.750 376 E HN 0.059 nan 8.360 nan 0.000 0.458 377 V N 1.513 121.510 119.914 0.138 0.000 2.295 377 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 377 V C 2.261 178.453 176.094 0.164 0.000 1.049 377 V CA 1.456 63.848 62.300 0.152 0.000 1.024 377 V CB -0.381 31.508 31.823 0.110 0.000 0.648 377 V HN 0.274 nan 8.190 nan 0.000 0.447 378 L N -0.257 121.040 121.223 0.123 0.000 2.265 378 L HA -0.147 4.192 4.340 -0.003 0.000 0.215 378 L C 2.208 179.142 176.870 0.107 0.000 1.117 378 L CA 1.376 56.280 54.840 0.107 0.000 0.782 378 L CB -0.431 41.678 42.059 0.084 0.000 0.914 378 L HN 0.449 nan 8.230 nan 0.000 0.441 379 E N -2.082 118.187 120.200 0.116 0.000 2.472 379 E HA -0.022 4.326 4.350 -0.003 0.000 0.196 379 E C 0.210 176.879 176.600 0.114 0.000 1.033 379 E CA -0.226 56.230 56.400 0.092 0.000 0.886 379 E CB 0.146 29.887 29.700 0.068 0.000 0.944 379 E HN 0.399 nan 8.360 nan 0.000 0.492 380 H N 2.863 121.985 119.070 0.087 0.000 3.034 380 H HA -0.028 4.527 4.556 -0.003 0.000 0.324 380 H C -1.298 174.098 175.328 0.113 0.000 1.015 380 H CA -0.953 55.163 56.048 0.113 0.000 1.429 380 H CB 1.011 30.869 29.762 0.161 0.000 1.429 380 H HN -0.102 nan 8.280 nan 0.000 0.585 381 P HA -0.191 nan 4.420 nan 0.000 0.219 381 P C 1.228 178.650 177.300 0.204 0.000 1.146 381 P CA 1.182 64.302 63.100 0.034 0.000 0.808 381 P CB -0.051 31.614 31.700 -0.058 0.000 0.779 382 W N 0.780 122.276 121.300 0.325 0.000 2.418 382 W HA -0.062 4.597 4.660 -0.002 0.000 0.292 382 W C 2.006 178.616 176.519 0.151 0.000 1.213 382 W CA 0.826 58.311 57.345 0.233 0.000 1.283 382 W CB -0.505 29.100 29.460 0.242 0.000 1.119 382 W HN -0.282 nan 8.180 nan 0.000 0.542 383 I N 0.870 121.579 120.570 0.231 0.000 2.163 383 I HA -0.260 3.908 4.170 -0.003 0.000 0.240 383 I C 2.597 178.651 176.117 -0.105 0.000 1.081 383 I CA 2.306 63.593 61.300 -0.022 0.000 1.353 383 I CB -1.856 36.243 38.000 0.165 0.000 1.054 383 I HN 0.142 nan 8.210 nan 0.000 0.407 384 T N -0.545 114.004 114.554 -0.009 0.000 2.915 384 T HA -0.005 4.343 4.350 -0.003 0.000 0.269 384 T C 1.931 176.581 174.700 -0.083 0.000 1.071 384 T CA 1.032 63.111 62.100 -0.035 0.000 1.132 384 T CB -0.371 68.498 68.868 0.003 0.000 0.878 384 T HN 0.273 nan 8.240 nan 0.000 0.479 385 A N 1.953 124.708 122.820 -0.108 0.000 1.970 385 A HA 0.072 4.390 4.320 -0.003 0.000 0.216 385 A C 2.359 179.823 177.584 -0.201 0.000 1.170 385 A CA 0.993 52.955 52.037 -0.125 0.000 0.645 385 A CB -0.315 18.631 19.000 -0.090 0.000 0.816 385 A HN 0.557 nan 8.150 nan 0.000 0.447 386 N N -0.744 117.752 118.700 -0.341 0.000 2.348 386 N HA 0.040 4.779 4.740 -0.003 0.000 0.183 386 N C 0.470 175.795 175.510 -0.308 0.000 1.094 386 N CA 0.288 53.108 53.050 -0.385 0.000 0.885 386 N CB 0.267 38.346 38.487 -0.680 0.000 1.065 386 N HN 0.313 nan 8.380 nan 0.000 0.472 387 S N 0.799 116.340 115.700 -0.265 0.000 2.564 387 S HA 0.103 4.571 4.470 -0.003 0.000 0.278 387 S C 1.299 175.816 174.600 -0.139 0.000 1.333 387 S CA -0.414 57.674 58.200 -0.187 0.000 1.048 387 S CB 0.699 63.825 63.200 -0.122 0.000 0.900 387 S HN 0.336 nan 8.310 nan 0.000 0.505 388 S N 3.322 118.944 115.700 -0.130 0.000 2.575 388 S HA 0.315 4.783 4.470 -0.003 0.000 0.215 388 S C 0.133 174.690 174.600 -0.071 0.000 0.966 388 S CA -0.237 57.902 58.200 -0.102 0.000 0.911 388 S CB -0.119 63.013 63.200 -0.114 0.000 0.780 388 S HN 0.664 nan 8.310 nan 0.000 0.514 389 K N 2.370 122.735 120.400 -0.059 0.000 2.318 389 K HA 0.509 4.827 4.320 -0.003 0.000 0.249 389 K C -3.036 173.554 176.600 -0.017 0.000 0.942 389 K CA -2.436 53.833 56.287 -0.030 0.000 0.808 389 K CB 1.719 34.212 32.500 -0.013 0.000 1.189 389 K HN 0.060 nan 8.250 nan 0.000 0.428 390 P HA 0.060 nan 4.420 nan 0.000 0.275 390 P C -0.697 176.616 177.300 0.022 0.000 1.227 390 P CA -0.275 62.827 63.100 0.003 0.000 0.781 390 P CB 0.989 32.689 31.700 0.001 0.000 0.906 391 S N 2.220 117.938 115.700 0.029 0.000 2.576 391 S HA 0.171 4.640 4.470 -0.003 0.000 0.276 391 S C 0.584 175.214 174.600 0.051 0.000 1.339 391 S CA 0.006 58.235 58.200 0.048 0.000 1.039 391 S CB -0.304 62.926 63.200 0.051 0.000 0.902 391 S HN 0.578 nan 8.310 nan 0.000 0.516 392 N N 1.241 119.983 118.700 0.070 0.000 2.732 392 N HA 0.116 4.854 4.740 -0.003 0.000 0.235 392 N C -1.137 174.433 175.510 0.100 0.000 1.466 392 N CA -0.350 52.744 53.050 0.074 0.000 0.751 392 N CB 0.379 38.906 38.487 0.065 0.000 1.317 392 N HN 0.564 nan 8.380 nan 0.000 0.525 393 C N 1.990 121.342 119.300 0.087 0.000 2.648 393 C HA 0.310 4.768 4.460 -0.003 0.000 0.419 393 C C 0.516 175.569 174.990 0.105 0.000 1.352 393 C CA -0.027 59.046 59.018 0.092 0.000 1.816 393 C CB -0.467 27.319 27.740 0.077 0.000 2.598 393 C HN 0.529 nan 8.230 nan 0.000 0.598 394 Q N 2.800 122.677 119.800 0.128 0.000 2.173 394 Q HA 0.687 5.025 4.340 -0.003 0.000 0.186 394 Q C 0.345 176.409 176.000 0.108 0.000 1.018 394 Q CA 0.140 56.030 55.803 0.145 0.000 1.064 394 Q CB 0.758 29.632 28.738 0.227 0.000 1.130 394 Q HN 1.014 nan 8.270 nan 0.000 0.553 395 N N 0.000 118.761 118.700 0.102 0.000 1.763 395 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 395 N CA 0.000 nan 53.050 nan 0.000 0.885 395 N CB 0.000 nan 38.487 nan 0.000 1.341 395 N HN 0.000 nan 8.380 nan 0.000 0.667