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 2e0z_1_B DATA FIRST_RESID 110 DATA SEQUENCE VEYFEKLRSA LLDGVNKGRS LLKHLPVTRI EGQSFRVDII KFEDGVRVVK DATA SEQUENCE QEYKPIPLLK KKFYVGIREL NDGTYDVSIA TKAGELLVKD EESLVIREIL DATA SEQUENCE STEGIKKMKL SSWDNPEEAL NDLMNALQEA SNASAGPFGL IINPKRYAKL DATA SEQUENCE LKIYEKSGKM LVEVLKEIFR GGIIVTLNID ENKVIIFANT PAVLDVVVGQ DATA SEQUENCE DVTLQELGPE GDDVAFLVSE AIGIRIKNPE AIVVLE 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 110 V HA 0.000 nan 4.120 nan 0.000 0.244 110 V C 0.000 176.302 176.094 0.347 0.000 1.182 110 V CA 0.000 62.496 62.300 0.327 0.000 1.235 110 V CB 0.000 31.916 31.823 0.156 0.000 1.184 111 E N -0.155 120.271 120.200 0.377 0.000 2.166 111 E HA -0.067 4.284 4.350 0.000 0.000 0.192 111 E C 1.765 178.587 176.600 0.369 0.000 0.967 111 E CA 1.155 57.739 56.400 0.306 0.000 0.840 111 E CB -0.002 29.837 29.700 0.231 0.000 0.795 111 E HN 0.886 nan 8.360 nan 0.000 0.470 112 Y N -0.294 120.085 120.300 0.132 0.000 2.538 112 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 112 Y C 1.444 177.319 175.900 -0.041 0.000 1.157 112 Y CA 0.556 58.620 58.100 -0.059 0.000 1.338 112 Y CB -1.050 37.229 38.460 -0.302 0.000 0.970 112 Y HN 0.108 nan 8.280 nan 0.000 0.564 113 F N 1.583 121.325 119.950 -0.346 0.000 2.085 113 F HA 0.050 4.577 4.527 0.000 0.000 0.284 113 F C 2.292 178.008 175.800 -0.139 0.000 1.127 113 F CA 1.553 59.329 58.000 -0.373 0.000 1.164 113 F CB -0.442 38.401 39.000 -0.263 0.000 1.035 113 F HN -0.127 nan 8.300 nan 0.000 0.481 114 E N 0.902 121.206 120.200 0.174 0.000 2.301 114 E HA -0.259 4.091 4.350 0.000 0.000 0.202 114 E C 2.027 178.598 176.600 -0.047 0.000 1.017 114 E CA 1.302 57.744 56.400 0.069 0.000 0.831 114 E CB -0.298 29.494 29.700 0.152 0.000 0.742 114 E HN 0.525 nan 8.360 nan 0.000 0.491 115 K N -0.187 120.194 120.400 -0.033 0.000 2.067 115 K HA 0.042 4.362 4.320 0.000 0.000 0.203 115 K C 2.408 178.933 176.600 -0.125 0.000 1.048 115 K CA 0.354 56.630 56.287 -0.018 0.000 0.954 115 K CB -0.063 32.507 32.500 0.115 0.000 0.737 115 K HN 0.085 nan 8.250 nan 0.000 0.444 116 L N 1.135 122.207 121.223 -0.251 0.000 2.012 116 L HA -0.232 4.108 4.340 0.000 0.000 0.210 116 L C 2.593 179.259 176.870 -0.340 0.000 1.073 116 L CA 1.498 56.130 54.840 -0.347 0.000 0.748 116 L CB -0.553 41.202 42.059 -0.507 0.000 0.891 116 L HN 0.206 nan 8.230 nan 0.000 0.431 117 R N -0.236 120.003 120.500 -0.436 0.000 2.091 117 R HA -0.137 4.203 4.340 0.000 0.000 0.238 117 R C 2.105 178.288 176.300 -0.195 0.000 1.136 117 R CA 2.025 57.916 56.100 -0.347 0.000 0.959 117 R CB -1.172 28.874 30.300 -0.424 0.000 0.856 117 R HN 0.037 nan 8.270 nan 0.000 0.437 118 S N 0.426 116.032 115.700 -0.156 0.000 2.356 118 S HA -0.036 4.434 4.470 0.000 0.000 0.223 118 S C 2.087 176.625 174.600 -0.103 0.000 1.032 118 S CA 1.187 59.329 58.200 -0.097 0.000 1.005 118 S CB -0.497 62.666 63.200 -0.062 0.000 0.867 118 S HN 0.614 nan 8.310 nan 0.000 0.449 119 A N 1.216 123.959 122.820 -0.127 0.000 1.933 119 A HA -0.066 4.254 4.320 0.000 0.000 0.218 119 A C 2.077 179.569 177.584 -0.154 0.000 1.175 119 A CA 1.457 53.414 52.037 -0.133 0.000 0.628 119 A CB -0.685 18.221 19.000 -0.158 0.000 0.814 119 A HN 0.440 nan 8.150 nan 0.000 0.444 120 L N -0.068 121.046 121.223 -0.181 0.000 1.937 120 L HA -0.117 4.224 4.340 0.000 0.000 0.213 120 L C 2.294 179.102 176.870 -0.103 0.000 1.077 120 L CA 1.981 56.727 54.840 -0.157 0.000 0.758 120 L CB -0.829 41.152 42.059 -0.130 0.000 0.888 120 L HN 0.388 nan 8.230 nan 0.000 0.433 121 L N -0.177 120.994 121.223 -0.088 0.000 2.064 121 L HA -0.316 4.024 4.340 0.000 0.000 0.216 121 L C 2.343 179.177 176.870 -0.059 0.000 1.077 121 L CA 1.895 56.697 54.840 -0.063 0.000 0.766 121 L CB -0.882 41.144 42.059 -0.055 0.000 0.890 121 L HN 0.550 nan 8.230 nan 0.000 0.435 122 D N -0.213 120.147 120.400 -0.066 0.000 2.075 122 D HA -0.142 4.498 4.640 0.000 0.000 0.196 122 D C 2.142 178.406 176.300 -0.059 0.000 0.985 122 D CA 1.510 55.475 54.000 -0.057 0.000 0.834 122 D CB -0.293 40.473 40.800 -0.056 0.000 0.987 122 D HN 0.183 nan 8.370 nan 0.000 0.452 123 G N 0.038 108.795 108.800 -0.072 0.000 2.503 123 G HA2 -0.283 3.677 3.960 0.000 0.000 0.221 123 G HA3 -0.283 3.677 3.960 0.000 0.000 0.221 123 G C 1.798 176.662 174.900 -0.060 0.000 1.131 123 G CA 1.277 46.335 45.100 -0.070 0.000 0.756 123 G HN 0.325 nan 8.290 nan 0.000 0.572 124 V N 1.341 121.219 119.914 -0.059 0.000 2.261 124 V HA -0.236 3.884 4.120 0.000 0.000 0.246 124 V C 2.716 178.783 176.094 -0.046 0.000 1.047 124 V CA 2.041 64.312 62.300 -0.048 0.000 1.015 124 V CB -0.476 31.321 31.823 -0.043 0.000 0.642 124 V HN 0.541 nan 8.190 nan 0.000 0.446 125 N N 0.678 119.350 118.700 -0.046 0.000 2.025 125 N HA -0.228 4.512 4.740 0.000 0.000 0.194 125 N C 1.830 177.312 175.510 -0.046 0.000 1.044 125 N CA 1.769 54.791 53.050 -0.046 0.000 0.851 125 N CB -0.198 38.263 38.487 -0.043 0.000 1.036 125 N HN 0.444 nan 8.380 nan 0.000 0.422 126 K N -0.408 119.966 120.400 -0.043 0.000 2.442 126 K HA -0.072 4.248 4.320 0.000 0.000 0.199 126 K C 1.618 178.195 176.600 -0.037 0.000 1.044 126 K CA 0.929 57.193 56.287 -0.038 0.000 0.941 126 K CB -0.110 32.368 32.500 -0.036 0.000 0.759 126 K HN 0.341 nan 8.250 nan 0.000 0.472 127 G N 0.462 109.238 108.800 -0.040 0.000 2.762 127 G HA2 -0.013 3.947 3.960 0.000 0.000 0.209 127 G HA3 -0.013 3.947 3.960 0.000 0.000 0.209 127 G C 0.350 175.227 174.900 -0.037 0.000 1.134 127 G CA -0.371 44.707 45.100 -0.036 0.000 0.781 127 G HN 0.106 nan 8.290 nan 0.000 0.528 128 R N 0.620 121.093 120.500 -0.045 0.000 2.623 128 R HA 0.390 4.730 4.340 0.000 0.000 0.271 128 R C 0.797 177.061 176.300 -0.060 0.000 1.043 128 R CA 0.489 56.558 56.100 -0.052 0.000 1.083 128 R CB 1.240 31.503 30.300 -0.063 0.000 0.974 128 R HN 0.226 nan 8.270 nan 0.000 0.436 129 S N 1.761 117.431 115.700 -0.049 0.000 3.608 129 S HA 0.139 4.609 4.470 0.000 0.000 0.234 129 S C 1.529 176.117 174.600 -0.020 0.000 1.077 129 S CA -0.376 57.806 58.200 -0.029 0.000 0.827 129 S CB -0.051 63.155 63.200 0.010 0.000 0.964 129 S HN 0.548 nan 8.310 nan 0.000 0.547 130 L N 2.233 123.461 121.223 0.007 0.000 1.971 130 L HA -0.057 4.283 4.340 0.000 0.000 0.215 130 L C 2.135 178.993 176.870 -0.020 0.000 1.072 130 L CA 1.148 56.002 54.840 0.022 0.000 0.758 130 L CB -0.401 41.654 42.059 -0.008 0.000 0.889 130 L HN 0.382 nan 8.230 nan 0.000 0.433 131 L N -0.081 121.111 121.223 -0.052 0.000 2.551 131 L HA -0.205 4.136 4.340 0.000 0.000 0.230 131 L C 2.193 179.001 176.870 -0.104 0.000 1.163 131 L CA 1.544 56.346 54.840 -0.064 0.000 0.826 131 L CB -0.819 41.206 42.059 -0.058 0.000 0.943 131 L HN 0.365 nan 8.230 nan 0.000 0.452 132 K N -1.801 118.481 120.400 -0.197 0.000 2.323 132 K HA -0.010 4.311 4.320 0.000 0.000 0.197 132 K C 1.647 178.012 176.600 -0.392 0.000 1.043 132 K CA 0.349 56.435 56.287 -0.335 0.000 0.997 132 K CB 0.381 32.579 32.500 -0.502 0.000 0.807 132 K HN 0.375 nan 8.250 nan 0.000 0.497 133 H N -0.310 118.778 119.070 0.030 0.000 2.545 133 H HA 0.177 4.733 4.556 0.000 0.000 0.283 133 H C 0.703 176.081 175.328 0.083 0.000 0.997 133 H CA -0.015 56.069 56.048 0.060 0.000 1.269 133 H CB 0.236 30.052 29.762 0.090 0.000 1.451 133 H HN -0.037 nan 8.280 nan 0.000 0.508 134 L N 3.834 125.158 121.223 0.169 0.000 2.473 134 L HA 0.133 4.473 4.340 0.000 0.000 0.268 134 L C -1.807 175.100 176.870 0.062 0.000 1.215 134 L CA -1.620 53.291 54.840 0.118 0.000 0.823 134 L CB 0.004 42.072 42.059 0.015 0.000 1.099 134 L HN -0.003 nan 8.230 nan 0.000 0.483 135 P HA 0.177 nan 4.420 nan 0.000 0.280 135 P C -0.994 176.294 177.300 -0.020 0.000 1.244 135 P CA -0.244 62.866 63.100 0.017 0.000 0.784 135 P CB 1.500 33.213 31.700 0.021 0.000 0.913 136 V N 0.227 120.124 119.914 -0.028 0.000 2.715 136 V HA 0.754 4.874 4.120 0.000 0.000 0.310 136 V C -0.330 175.735 176.094 -0.049 0.000 1.054 136 V CA -0.486 61.785 62.300 -0.049 0.000 0.928 136 V CB 1.789 33.584 31.823 -0.045 0.000 1.007 136 V HN 0.472 nan 8.190 nan 0.000 0.437 137 T N 3.971 118.483 114.554 -0.069 0.000 2.841 137 T HA 0.490 4.840 4.350 0.000 0.000 0.285 137 T C -0.270 174.397 174.700 -0.056 0.000 0.991 137 T CA -0.564 61.500 62.100 -0.061 0.000 0.966 137 T CB 1.168 69.990 68.868 -0.076 0.000 0.962 137 T HN 0.702 nan 8.240 nan 0.000 0.438 138 R N 2.946 123.426 120.500 -0.032 0.000 2.248 138 R HA 0.301 4.641 4.340 0.000 0.000 0.337 138 R C -0.040 176.254 176.300 -0.010 0.000 1.085 138 R CA -0.402 55.686 56.100 -0.020 0.000 0.934 138 R CB 0.190 30.484 30.300 -0.011 0.000 1.034 138 R HN 0.466 nan 8.270 nan 0.000 0.465 139 I N 1.398 121.965 120.570 -0.005 0.000 3.562 139 I HA 0.022 4.192 4.170 0.000 0.000 0.285 139 I C 1.443 177.579 176.117 0.032 0.000 1.211 139 I CA 0.144 61.456 61.300 0.020 0.000 0.887 139 I CB 1.022 39.048 38.000 0.043 0.000 1.581 139 I HN 0.491 nan 8.210 nan 0.000 0.735 140 E N -0.180 120.049 120.200 0.048 0.000 2.378 140 E HA 0.292 4.642 4.350 0.000 0.000 0.200 140 E C 0.959 177.588 176.600 0.048 0.000 0.882 140 E CA 0.708 57.133 56.400 0.042 0.000 1.061 140 E CB -0.347 29.376 29.700 0.038 0.000 1.049 140 E HN 0.713 nan 8.360 nan 0.000 0.494 141 G N 0.144 108.982 108.800 0.063 0.000 2.679 141 G HA2 0.011 3.971 3.960 0.000 0.000 0.202 141 G HA3 0.011 3.971 3.960 0.000 0.000 0.202 141 G C 0.426 175.367 174.900 0.067 0.000 1.566 141 G CA 0.103 45.239 45.100 0.060 0.000 1.074 141 G HN 0.234 nan 8.290 nan 0.000 0.564 142 Q N -0.882 118.957 119.800 0.064 0.000 2.171 142 Q HA 0.279 4.620 4.340 0.000 0.000 0.218 142 Q C -0.194 175.851 176.000 0.075 0.000 0.822 142 Q CA -0.015 55.826 55.803 0.063 0.000 0.987 142 Q CB 0.871 29.630 28.738 0.035 0.000 1.144 142 Q HN 0.502 nan 8.270 nan 0.000 0.494 143 S N -0.505 115.253 115.700 0.097 0.000 2.565 143 S HA 0.724 5.194 4.470 0.000 0.000 0.269 143 S C -0.983 173.704 174.600 0.145 0.000 1.153 143 S CA -0.996 57.237 58.200 0.056 0.000 0.835 143 S CB 1.155 64.348 63.200 -0.011 0.000 1.122 143 S HN 0.233 nan 8.310 nan 0.000 0.462 144 F N -0.829 119.164 119.950 0.072 0.000 2.650 144 F HA 0.850 5.377 4.527 0.000 0.000 0.320 144 F C -0.534 175.264 175.800 -0.003 0.000 1.091 144 F CA -1.284 56.742 58.000 0.044 0.000 0.962 144 F CB 1.434 40.440 39.000 0.010 0.000 1.363 144 F HN 0.864 nan 8.300 nan 0.000 0.482 145 R N 1.566 122.114 120.500 0.080 0.000 2.445 145 R HA 0.720 5.060 4.340 0.000 0.000 0.308 145 R C -1.641 174.647 176.300 -0.019 0.000 0.961 145 R CA -0.927 55.019 56.100 -0.256 0.000 0.862 145 R CB 1.889 31.884 30.300 -0.509 0.000 1.144 145 R HN 0.865 nan 8.270 nan 0.000 0.447 146 V N 1.367 121.235 119.914 -0.077 0.000 2.333 146 V HA 0.355 4.476 4.120 0.000 0.000 0.274 146 V C -0.656 175.411 176.094 -0.045 0.000 1.028 146 V CA -0.872 61.445 62.300 0.030 0.000 0.851 146 V CB 1.334 33.208 31.823 0.086 0.000 1.000 146 V HN 0.670 nan 8.190 nan 0.000 0.456 147 D N 5.641 126.025 120.400 -0.027 0.000 2.422 147 D HA 0.378 5.018 4.640 0.000 0.000 0.227 147 D C 0.301 176.600 176.300 -0.002 0.000 1.190 147 D CA 0.101 54.084 54.000 -0.029 0.000 0.905 147 D CB 1.421 42.209 40.800 -0.020 0.000 1.034 147 D HN 0.585 nan 8.370 nan 0.000 0.507 148 I N 3.822 124.392 120.570 -0.000 0.000 2.494 148 I HA 0.053 4.223 4.170 0.000 0.000 0.289 148 I C 0.799 176.929 176.117 0.023 0.000 1.106 148 I CA -0.052 61.258 61.300 0.016 0.000 1.369 148 I CB 0.331 38.340 38.000 0.016 0.000 1.410 148 I HN 0.097 nan 8.210 nan 0.000 0.523 149 I N 7.735 128.325 120.570 0.032 0.000 2.396 149 I HA 0.327 4.498 4.170 0.000 0.000 0.292 149 I C 0.155 176.309 176.117 0.061 0.000 0.999 149 I CA -0.136 61.191 61.300 0.044 0.000 1.310 149 I CB 1.187 39.215 38.000 0.045 0.000 1.404 149 I HN 0.587 nan 8.210 nan 0.000 0.496 150 K N 4.711 125.156 120.400 0.076 0.000 2.533 150 K HA 0.460 4.780 4.320 0.000 0.000 0.284 150 K C -1.800 174.900 176.600 0.166 0.000 1.025 150 K CA -0.718 55.632 56.287 0.105 0.000 0.900 150 K CB 2.099 34.641 32.500 0.070 0.000 1.519 150 K HN 0.330 nan 8.250 nan 0.000 0.432 151 F N 1.979 121.937 119.950 0.014 0.000 2.361 151 F HA 0.420 4.947 4.527 0.000 0.000 0.364 151 F C -1.167 174.639 175.800 0.010 0.000 1.117 151 F CA -0.240 57.767 58.000 0.012 0.000 1.071 151 F CB 1.079 40.087 39.000 0.012 0.000 1.188 151 F HN 0.453 nan 8.300 nan 0.000 0.464 152 E N 5.253 125.130 120.200 -0.538 0.000 2.502 152 E HA 0.115 4.465 4.350 0.000 0.000 0.261 152 E C -0.879 175.409 176.600 -0.520 0.000 0.974 152 E CA -0.280 55.831 56.400 -0.481 0.000 0.795 152 E CB 0.702 30.280 29.700 -0.202 0.000 1.385 152 E HN 0.658 nan 8.360 nan 0.000 0.400 153 D N 2.833 122.811 120.400 -0.703 0.000 2.772 153 D HA -0.174 4.467 4.640 0.000 0.000 0.233 153 D C -0.248 175.866 176.300 -0.309 0.000 1.143 153 D CA 1.925 55.684 54.000 -0.403 0.000 0.700 153 D CB -0.799 39.882 40.800 -0.198 0.000 1.076 153 D HN 0.862 nan 8.370 nan 0.000 0.430 154 G N -2.051 106.444 108.800 -0.510 0.000 2.375 154 G HA2 0.097 4.057 3.960 0.000 0.000 0.663 154 G HA3 0.097 4.057 3.960 0.000 0.000 0.663 154 G C -0.715 174.304 174.900 0.199 0.000 1.391 154 G CA -0.291 44.858 45.100 0.083 0.000 0.949 154 G HN 0.551 nan 8.290 nan 0.000 0.646 155 V N 2.035 122.163 119.914 0.357 0.000 2.470 155 V HA 0.675 4.796 4.120 0.000 0.000 0.276 155 V C 0.842 177.009 176.094 0.123 0.000 1.040 155 V CA 0.855 63.316 62.300 0.269 0.000 1.008 155 V CB 0.473 32.406 31.823 0.183 0.000 0.990 155 V HN 1.120 nan 8.190 nan 0.000 0.477 156 R N 2.767 123.317 120.500 0.084 0.000 2.716 156 R HA 0.632 4.972 4.340 0.000 0.000 0.271 156 R C -1.798 174.521 176.300 0.032 0.000 1.028 156 R CA -1.053 55.072 56.100 0.042 0.000 0.883 156 R CB 1.567 31.877 30.300 0.016 0.000 1.250 156 R HN 0.188 nan 8.270 nan 0.000 0.465 157 V N 2.865 122.791 119.914 0.021 0.000 2.403 157 V HA 0.009 4.129 4.120 0.000 0.000 0.265 157 V C 1.332 177.431 176.094 0.008 0.000 1.034 157 V CA -0.189 62.120 62.300 0.015 0.000 1.036 157 V CB 0.836 32.664 31.823 0.008 0.000 1.032 157 V HN 0.685 nan 8.190 nan 0.000 0.478 158 V N 3.711 123.631 119.914 0.010 0.000 2.488 158 V HA 0.029 4.149 4.120 0.000 0.000 0.246 158 V C 0.904 177.000 176.094 0.003 0.000 1.046 158 V CA 1.400 63.703 62.300 0.004 0.000 1.053 158 V CB -0.320 31.508 31.823 0.008 0.000 0.679 158 V HN 0.898 nan 8.190 nan 0.000 0.458 159 K N 0.206 120.607 120.400 0.002 0.000 2.535 159 K HA 0.388 4.708 4.320 0.000 0.000 0.251 159 K C -1.068 175.522 176.600 -0.017 0.000 0.942 159 K CA -0.500 55.785 56.287 -0.002 0.000 0.798 159 K CB 2.170 34.671 32.500 0.002 0.000 1.267 159 K HN 0.157 nan 8.250 nan 0.000 0.434 160 Q N 1.854 121.640 119.800 -0.024 0.000 2.205 160 Q HA 0.356 4.696 4.340 0.000 0.000 0.249 160 Q C -1.431 174.518 176.000 -0.086 0.000 0.948 160 Q CA -0.504 55.256 55.803 -0.072 0.000 0.895 160 Q CB 1.713 30.415 28.738 -0.060 0.000 1.249 160 Q HN 0.629 nan 8.270 nan 0.000 0.458 161 E N 1.149 121.229 120.200 -0.201 0.000 2.451 161 E HA 0.185 4.535 4.350 0.000 0.000 0.295 161 E C -1.915 174.485 176.600 -0.333 0.000 0.966 161 E CA -0.337 55.971 56.400 -0.153 0.000 0.808 161 E CB 0.948 30.604 29.700 -0.075 0.000 1.242 161 E HN 0.498 nan 8.360 nan 0.000 0.412 162 Y N 2.450 122.687 120.300 -0.105 0.000 2.328 162 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 162 Y C 0.250 175.983 175.900 -0.278 0.000 1.008 162 Y CA -0.516 57.475 58.100 -0.181 0.000 1.129 162 Y CB 1.191 39.576 38.460 -0.125 0.000 1.185 162 Y HN 0.086 nan 8.280 nan 0.000 0.476 163 K N 5.305 125.434 120.400 -0.452 0.000 2.270 163 K HA 0.461 4.781 4.320 0.000 0.000 0.255 163 K C -3.039 173.226 176.600 -0.558 0.000 0.936 163 K CA -2.043 53.892 56.287 -0.587 0.000 0.809 163 K CB 2.293 34.221 32.500 -0.954 0.000 1.131 163 K HN 0.329 nan 8.250 nan 0.000 0.427 164 P HA 0.409 nan 4.420 nan 0.000 0.294 164 P C -0.403 176.894 177.300 -0.006 0.000 1.294 164 P CA -0.571 62.469 63.100 -0.100 0.000 0.827 164 P CB 0.994 32.663 31.700 -0.050 0.000 0.992 165 I N 5.454 126.073 120.570 0.081 0.000 2.291 165 I HA 0.213 4.383 4.170 0.000 0.000 0.292 165 I C -1.448 174.717 176.117 0.080 0.000 1.064 165 I CA -2.149 59.240 61.300 0.149 0.000 1.269 165 I CB 0.821 38.933 38.000 0.188 0.000 1.418 165 I HN 0.177 nan 8.210 nan 0.000 0.485 166 P HA 0.093 nan 4.420 nan 0.000 0.272 166 P C -0.858 176.464 177.300 0.037 0.000 1.230 166 P CA -0.543 62.581 63.100 0.040 0.000 0.788 166 P CB 1.497 33.218 31.700 0.035 0.000 0.949 167 L N 2.183 123.421 121.223 0.025 0.000 2.275 167 L HA 0.318 4.658 4.340 0.000 0.000 0.288 167 L C -0.478 176.402 176.870 0.016 0.000 1.046 167 L CA -0.454 54.398 54.840 0.020 0.000 0.805 167 L CB 0.072 42.141 42.059 0.015 0.000 1.193 167 L HN 0.238 nan 8.230 nan 0.000 0.426 168 L N 5.958 127.190 121.223 0.015 0.000 2.265 168 L HA 0.425 4.765 4.340 0.000 0.000 0.288 168 L C -0.136 176.739 176.870 0.009 0.000 1.058 168 L CA -0.403 54.444 54.840 0.011 0.000 0.809 168 L CB 0.764 42.829 42.059 0.010 0.000 1.179 168 L HN 0.636 nan 8.230 nan 0.000 0.429 169 K N 3.183 123.587 120.400 0.007 0.000 2.267 169 K HA 0.677 4.997 4.320 0.000 0.000 0.246 169 K C -1.022 175.580 176.600 0.004 0.000 0.954 169 K CA -0.998 55.290 56.287 0.002 0.000 0.824 169 K CB 2.164 34.662 32.500 -0.004 0.000 1.167 169 K HN 0.088 nan 8.250 nan 0.000 0.431 170 K N 2.175 122.577 120.400 0.002 0.000 2.589 170 K HA 0.189 4.509 4.320 0.000 0.000 0.253 170 K C -2.102 174.496 176.600 -0.002 0.000 0.974 170 K CA -0.645 55.649 56.287 0.013 0.000 0.835 170 K CB 0.909 33.429 32.500 0.033 0.000 1.272 170 K HN 0.559 nan 8.250 nan 0.000 0.444 171 K N 3.317 123.686 120.400 -0.053 0.000 2.316 171 K HA 0.724 5.044 4.320 0.000 0.000 0.251 171 K C -0.804 175.663 176.600 -0.222 0.000 0.934 171 K CA -0.867 55.302 56.287 -0.196 0.000 0.802 171 K CB 1.394 33.711 32.500 -0.305 0.000 1.171 171 K HN 0.333 nan 8.250 nan 0.000 0.426 172 F N -0.731 119.037 119.950 -0.303 0.000 2.593 172 F HA 0.593 5.121 4.527 0.000 0.000 0.320 172 F C -1.497 174.147 175.800 -0.260 0.000 1.060 172 F CA -1.431 56.410 58.000 -0.264 0.000 0.940 172 F CB 1.088 40.017 39.000 -0.119 0.000 1.268 172 F HN 0.413 nan 8.300 nan 0.000 0.475 173 Y N 1.399 121.921 120.300 0.371 0.000 2.331 173 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 173 Y C -0.728 175.377 175.900 0.342 0.000 0.960 173 Y CA -1.402 56.886 58.100 0.314 0.000 1.130 173 Y CB 2.048 40.615 38.460 0.177 0.000 1.164 173 Y HN 0.527 nan 8.280 nan 0.000 0.458 174 V N 3.234 123.481 119.914 0.555 0.000 2.394 174 V HA 0.508 4.628 4.120 0.000 0.000 0.282 174 V C 0.753 177.048 176.094 0.335 0.000 1.031 174 V CA -0.975 61.558 62.300 0.388 0.000 0.881 174 V CB 1.214 33.237 31.823 0.333 0.000 0.982 174 V HN 0.999 nan 8.190 nan 0.000 0.451 175 G N 3.399 112.346 108.800 0.244 0.000 2.562 175 G HA2 0.191 4.151 3.960 0.000 0.000 0.233 175 G HA3 0.191 4.151 3.960 0.000 0.000 0.233 175 G C 0.878 175.890 174.900 0.186 0.000 1.266 175 G CA -0.156 45.055 45.100 0.184 0.000 0.852 175 G HN 0.722 nan 8.290 nan 0.000 0.581 176 I N 0.706 121.358 120.570 0.137 0.000 2.277 176 I HA -0.070 4.101 4.170 0.000 0.000 0.243 176 I C 2.937 179.112 176.117 0.097 0.000 1.094 176 I CA 0.263 61.633 61.300 0.117 0.000 1.393 176 I CB -0.305 37.741 38.000 0.077 0.000 1.078 176 I HN 0.487 nan 8.210 nan 0.000 0.417 177 R N 1.637 122.186 120.500 0.082 0.000 2.122 177 R HA -0.221 4.119 4.340 0.000 0.000 0.236 177 R C 2.118 178.471 176.300 0.089 0.000 1.129 177 R CA 2.314 58.454 56.100 0.067 0.000 0.925 177 R CB -0.608 29.726 30.300 0.056 0.000 0.850 177 R HN 0.420 nan 8.270 nan 0.000 0.431 178 E N 0.628 120.898 120.200 0.117 0.000 2.209 178 E HA -0.200 4.150 4.350 0.000 0.000 0.196 178 E C 2.068 178.820 176.600 0.253 0.000 0.993 178 E CA 0.691 57.182 56.400 0.152 0.000 0.819 178 E CB -0.503 29.297 29.700 0.167 0.000 0.745 178 E HN 0.216 nan 8.360 nan 0.000 0.477 179 L N 1.816 123.186 121.223 0.244 0.000 2.141 179 L HA -0.047 4.293 4.340 0.000 0.000 0.209 179 L C 1.744 178.693 176.870 0.132 0.000 1.094 179 L CA 1.329 56.322 54.840 0.255 0.000 0.763 179 L CB -0.799 41.360 42.059 0.167 0.000 0.908 179 L HN 0.055 nan 8.230 nan 0.000 0.437 180 N N -0.014 118.732 118.700 0.077 0.000 2.220 180 N HA -0.113 4.627 4.740 0.000 0.000 0.182 180 N C 1.065 176.601 175.510 0.043 0.000 1.023 180 N CA 1.323 54.388 53.050 0.025 0.000 0.856 180 N CB -0.160 38.335 38.487 0.012 0.000 0.997 180 N HN 0.463 nan 8.380 nan 0.000 0.429 181 D N -0.466 119.964 120.400 0.051 0.000 2.352 181 D HA 0.106 4.747 4.640 0.000 0.000 0.232 181 D C 1.079 177.388 176.300 0.014 0.000 1.055 181 D CA 0.466 54.483 54.000 0.028 0.000 0.891 181 D CB -0.523 40.288 40.800 0.019 0.000 0.897 181 D HN 0.242 nan 8.370 nan 0.000 0.529 182 G N 0.293 109.124 108.800 0.051 0.000 2.153 182 G HA2 -0.321 3.640 3.960 0.000 0.000 0.252 182 G HA3 -0.321 3.640 3.960 0.000 0.000 0.252 182 G C 0.873 175.597 174.900 -0.294 0.000 0.994 182 G CA 0.876 45.939 45.100 -0.062 0.000 0.698 182 G HN 0.734 nan 8.290 nan 0.000 0.521 183 T N -1.607 112.856 114.554 -0.151 0.000 3.223 183 T HA 0.495 4.845 4.350 0.000 0.000 0.259 183 T C 0.817 175.437 174.700 -0.133 0.000 1.015 183 T CA 0.076 62.077 62.100 -0.164 0.000 0.908 183 T CB -0.347 68.488 68.868 -0.056 0.000 1.054 183 T HN 1.031 nan 8.240 nan 0.000 0.567 184 Y N -0.355 119.972 120.300 0.044 0.000 2.397 184 Y HA 0.587 5.137 4.550 0.000 0.000 0.335 184 Y C 0.080 175.989 175.900 0.016 0.000 1.213 184 Y CA -2.041 56.089 58.100 0.049 0.000 1.391 184 Y CB 0.286 38.801 38.460 0.091 0.000 1.293 184 Y HN -0.053 nan 8.280 nan 0.000 0.557 185 D N 2.819 123.329 120.400 0.184 0.000 2.428 185 D HA 0.162 4.802 4.640 0.000 0.000 0.221 185 D C 0.905 177.253 176.300 0.079 0.000 1.123 185 D CA -0.336 53.711 54.000 0.078 0.000 0.869 185 D CB 1.195 42.011 40.800 0.026 0.000 1.032 185 D HN 0.580 nan 8.370 nan 0.000 0.506 186 V N 2.556 122.529 119.914 0.099 0.000 2.794 186 V HA -0.250 3.870 4.120 0.000 0.000 0.260 186 V C 2.347 178.364 176.094 -0.129 0.000 1.103 186 V CA 1.684 63.985 62.300 0.002 0.000 1.125 186 V CB -1.296 30.541 31.823 0.023 0.000 0.702 186 V HN 0.596 nan 8.190 nan 0.000 0.494 187 S N 0.615 116.258 115.700 -0.095 0.000 2.469 187 S HA -0.122 4.348 4.470 0.000 0.000 0.238 187 S C 1.787 176.274 174.600 -0.189 0.000 0.998 187 S CA 1.556 59.682 58.200 -0.122 0.000 0.957 187 S CB -0.791 62.363 63.200 -0.076 0.000 0.764 187 S HN 0.626 nan 8.310 nan 0.000 0.514 188 I N 2.126 122.554 120.570 -0.237 0.000 2.179 188 I HA -0.131 4.040 4.170 0.000 0.000 0.242 188 I C 3.116 178.865 176.117 -0.614 0.000 1.088 188 I CA 1.149 62.251 61.300 -0.330 0.000 1.357 188 I CB -0.830 36.987 38.000 -0.306 0.000 1.051 188 I HN 0.423 nan 8.210 nan 0.000 0.409 189 A N 0.490 122.796 122.820 -0.857 0.000 1.908 189 A HA -0.231 4.089 4.320 0.000 0.000 0.218 189 A C 2.393 179.690 177.584 -0.479 0.000 1.181 189 A CA 2.598 54.035 52.037 -0.998 0.000 0.627 189 A CB -1.154 17.404 19.000 -0.738 0.000 0.818 189 A HN 0.406 nan 8.150 nan 0.000 0.445 190 T N -0.392 113.969 114.554 -0.322 0.000 2.622 190 T HA -0.165 4.185 4.350 0.000 0.000 0.266 190 T C 2.059 176.660 174.700 -0.164 0.000 1.047 190 T CA 1.940 63.922 62.100 -0.196 0.000 1.159 190 T CB -0.246 68.536 68.868 -0.144 0.000 0.863 190 T HN 0.537 nan 8.240 nan 0.000 0.422 191 K N 1.524 121.827 120.400 -0.161 0.000 2.113 191 K HA -0.060 4.260 4.320 0.000 0.000 0.208 191 K C 2.144 178.684 176.600 -0.099 0.000 1.047 191 K CA 1.470 57.692 56.287 -0.109 0.000 0.928 191 K CB -0.756 31.689 32.500 -0.093 0.000 0.716 191 K HN 0.291 nan 8.250 nan 0.000 0.446 192 A N 0.071 122.798 122.820 -0.155 0.000 1.834 192 A HA -0.100 4.221 4.320 0.000 0.000 0.216 192 A C 2.485 180.046 177.584 -0.038 0.000 1.203 192 A CA 2.191 54.185 52.037 -0.072 0.000 0.621 192 A CB -1.687 17.263 19.000 -0.083 0.000 0.841 192 A HN 0.492 nan 8.150 nan 0.000 0.446 193 G N -1.020 107.742 108.800 -0.064 0.000 2.442 193 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 193 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 193 G C 1.442 176.318 174.900 -0.040 0.000 1.141 193 G CA 1.220 46.296 45.100 -0.041 0.000 0.763 193 G HN 0.685 nan 8.290 nan 0.000 0.554 194 E N -0.447 119.721 120.200 -0.054 0.000 2.118 194 E HA -0.086 4.265 4.350 0.000 0.000 0.195 194 E C 2.442 179.024 176.600 -0.030 0.000 0.992 194 E CA 0.658 57.031 56.400 -0.044 0.000 0.804 194 E CB -0.138 29.531 29.700 -0.051 0.000 0.741 194 E HN 0.462 nan 8.360 nan 0.000 0.458 195 L N 0.031 121.239 121.223 -0.025 0.000 2.131 195 L HA -0.114 4.226 4.340 0.000 0.000 0.206 195 L C 2.319 179.185 176.870 -0.006 0.000 1.087 195 L CA 0.232 55.065 54.840 -0.012 0.000 0.767 195 L CB -0.174 41.882 42.059 -0.004 0.000 0.917 195 L HN 0.242 nan 8.230 nan 0.000 0.441 196 L N -0.201 121.019 121.223 -0.005 0.000 1.990 196 L HA -0.211 4.130 4.340 0.000 0.000 0.213 196 L C 2.598 179.464 176.870 -0.007 0.000 1.072 196 L CA 2.351 57.191 54.840 -0.001 0.000 0.755 196 L CB -0.607 41.453 42.059 0.001 0.000 0.889 196 L HN 0.230 nan 8.230 nan 0.000 0.432 197 V N -2.461 117.444 119.914 -0.014 0.000 2.332 197 V HA -0.307 3.813 4.120 0.000 0.000 0.248 197 V C 2.472 178.557 176.094 -0.015 0.000 1.055 197 V CA 2.161 64.450 62.300 -0.018 0.000 1.038 197 V CB -1.153 30.655 31.823 -0.025 0.000 0.651 197 V HN 0.537 nan 8.190 nan 0.000 0.450 198 K N 0.191 120.583 120.400 -0.013 0.000 2.173 198 K HA -0.211 4.109 4.320 0.000 0.000 0.207 198 K C 1.905 178.500 176.600 -0.007 0.000 1.046 198 K CA 2.038 58.319 56.287 -0.011 0.000 0.929 198 K CB -0.336 32.158 32.500 -0.009 0.000 0.720 198 K HN 0.658 nan 8.250 nan 0.000 0.453 199 D N -0.011 120.386 120.400 -0.005 0.000 2.201 199 D HA -0.130 4.510 4.640 0.000 0.000 0.209 199 D C 1.814 178.112 176.300 -0.004 0.000 0.961 199 D CA 0.647 54.646 54.000 -0.002 0.000 0.861 199 D CB -0.108 40.693 40.800 0.002 0.000 0.997 199 D HN 0.316 nan 8.370 nan 0.000 0.486 200 E N 1.505 121.701 120.200 -0.006 0.000 2.070 200 E HA -0.231 4.120 4.350 0.000 0.000 0.197 200 E C 1.580 178.171 176.600 -0.014 0.000 1.004 200 E CA 1.174 57.568 56.400 -0.009 0.000 0.805 200 E CB 0.112 29.804 29.700 -0.013 0.000 0.744 200 E HN 0.280 nan 8.360 nan 0.000 0.451 201 E N 0.350 120.540 120.200 -0.016 0.000 2.028 201 E HA -0.138 4.213 4.350 0.000 0.000 0.191 201 E C 2.270 178.860 176.600 -0.017 0.000 0.988 201 E CA 1.022 57.410 56.400 -0.019 0.000 0.799 201 E CB -0.353 29.337 29.700 -0.017 0.000 0.755 201 E HN 0.175 nan 8.360 nan 0.000 0.447 202 S N 1.198 116.891 115.700 -0.012 0.000 2.380 202 S HA -0.182 4.288 4.470 0.000 0.000 0.229 202 S C 1.969 176.563 174.600 -0.009 0.000 1.043 202 S CA 0.911 59.105 58.200 -0.010 0.000 1.038 202 S CB -0.294 62.902 63.200 -0.006 0.000 0.872 202 S HN 0.242 nan 8.310 nan 0.000 0.456 203 L N 1.026 122.245 121.223 -0.006 0.000 1.943 203 L HA -0.109 4.231 4.340 0.000 0.000 0.215 203 L C 2.341 179.207 176.870 -0.006 0.000 1.074 203 L CA 2.122 56.961 54.840 -0.001 0.000 0.759 203 L CB -0.823 41.239 42.059 0.005 0.000 0.888 203 L HN 0.237 nan 8.230 nan 0.000 0.433 204 V N 0.746 120.651 119.914 -0.015 0.000 2.277 204 V HA -0.412 3.708 4.120 0.000 0.000 0.253 204 V C 2.533 178.605 176.094 -0.037 0.000 1.067 204 V CA 2.188 64.471 62.300 -0.029 0.000 1.047 204 V CB -0.649 31.146 31.823 -0.046 0.000 0.649 204 V HN 0.408 nan 8.190 nan 0.000 0.447 205 I N -0.346 120.203 120.570 -0.035 0.000 2.127 205 I HA -0.236 3.935 4.170 0.000 0.000 0.241 205 I C 2.647 178.750 176.117 -0.023 0.000 1.075 205 I CA 1.850 63.128 61.300 -0.035 0.000 1.334 205 I CB -1.251 36.734 38.000 -0.026 0.000 1.040 205 I HN 0.318 nan 8.210 nan 0.000 0.405 206 R N 0.222 120.714 120.500 -0.014 0.000 2.105 206 R HA -0.164 4.176 4.340 0.000 0.000 0.239 206 R C 2.201 178.499 176.300 -0.003 0.000 1.135 206 R CA 1.011 57.107 56.100 -0.007 0.000 0.967 206 R CB -0.125 30.174 30.300 -0.003 0.000 0.861 206 R HN 0.396 nan 8.270 nan 0.000 0.442 207 E N 0.516 120.715 120.200 -0.002 0.000 2.107 207 E HA -0.118 4.232 4.350 0.000 0.000 0.191 207 E C 1.989 178.590 176.600 0.002 0.000 0.982 207 E CA 0.831 57.236 56.400 0.008 0.000 0.809 207 E CB 0.076 29.787 29.700 0.020 0.000 0.756 207 E HN 0.350 nan 8.360 nan 0.000 0.459 208 I N 0.906 121.466 120.570 -0.016 0.000 2.133 208 I HA -0.290 3.881 4.170 0.000 0.000 0.238 208 I C 2.466 178.578 176.117 -0.008 0.000 1.074 208 I CA 0.845 62.131 61.300 -0.024 0.000 1.342 208 I CB -0.328 37.634 38.000 -0.062 0.000 1.053 208 I HN 0.084 nan 8.210 nan 0.000 0.404 209 L N 0.655 121.873 121.223 -0.009 0.000 2.197 209 L HA -0.246 4.094 4.340 0.000 0.000 0.215 209 L C 2.585 179.459 176.870 0.006 0.000 1.095 209 L CA 1.749 56.589 54.840 0.000 0.000 0.764 209 L CB -0.648 41.410 42.059 -0.003 0.000 0.897 209 L HN 0.439 nan 8.230 nan 0.000 0.436 210 S N -2.892 112.812 115.700 0.006 0.000 2.486 210 S HA 0.003 4.473 4.470 0.000 0.000 0.220 210 S C 1.043 175.651 174.600 0.013 0.000 1.011 210 S CA -0.242 57.964 58.200 0.009 0.000 0.921 210 S CB -0.284 62.922 63.200 0.009 0.000 0.785 210 S HN 0.225 nan 8.310 nan 0.000 0.517 211 T N 3.853 118.416 114.554 0.015 0.000 2.933 211 T HA 0.097 4.448 4.350 0.000 0.000 0.306 211 T C 0.043 174.755 174.700 0.021 0.000 1.045 211 T CA 0.282 62.394 62.100 0.020 0.000 1.143 211 T CB 0.246 69.127 68.868 0.023 0.000 1.003 211 T HN 0.694 nan 8.240 nan 0.000 0.540 212 E N 2.062 122.274 120.200 0.021 0.000 2.249 212 E HA 0.535 4.885 4.350 0.000 0.000 0.280 212 E C 0.932 177.548 176.600 0.026 0.000 1.016 212 E CA -0.548 55.865 56.400 0.021 0.000 0.830 212 E CB 0.989 30.700 29.700 0.018 0.000 1.081 212 E HN 0.705 nan 8.360 nan 0.000 0.395 213 G N 3.716 112.533 108.800 0.028 0.000 2.617 213 G HA2 -0.221 3.739 3.960 0.000 0.000 0.197 213 G HA3 -0.221 3.739 3.960 0.000 0.000 0.197 213 G C 0.392 175.315 174.900 0.039 0.000 1.017 213 G CA -0.220 44.900 45.100 0.033 0.000 0.713 213 G HN 0.829 nan 8.290 nan 0.000 0.481 214 I N 0.640 121.234 120.570 0.040 0.000 2.752 214 I HA 0.508 4.678 4.170 0.000 0.000 0.287 214 I C 0.240 176.383 176.117 0.043 0.000 1.188 214 I CA -0.190 61.139 61.300 0.048 0.000 1.427 214 I CB 0.446 38.474 38.000 0.045 0.000 1.365 214 I HN 0.032 nan 8.210 nan 0.000 0.585 215 K N 5.305 125.735 120.400 0.049 0.000 2.118 215 K HA 0.507 4.827 4.320 0.000 0.000 0.267 215 K C -0.794 175.832 176.600 0.042 0.000 0.991 215 K CA -0.786 55.526 56.287 0.042 0.000 0.916 215 K CB 1.242 33.766 32.500 0.041 0.000 1.041 215 K HN 0.557 nan 8.250 nan 0.000 0.455 216 K N 2.399 122.819 120.400 0.034 0.000 2.378 216 K HA 0.453 4.773 4.320 0.000 0.000 0.252 216 K C -0.756 175.862 176.600 0.030 0.000 0.931 216 K CA -0.482 55.825 56.287 0.032 0.000 0.794 216 K CB 1.943 34.457 32.500 0.024 0.000 1.181 216 K HN 0.382 nan 8.250 nan 0.000 0.425 217 M N 1.275 120.896 119.600 0.034 0.000 2.727 217 M HA 0.353 4.833 4.480 0.000 0.000 0.300 217 M C -0.786 175.534 176.300 0.033 0.000 1.246 217 M CA -1.168 54.153 55.300 0.034 0.000 0.835 217 M CB 1.976 34.602 32.600 0.043 0.000 1.755 217 M HN 0.223 nan 8.290 nan 0.000 0.473 218 K N 1.942 122.361 120.400 0.032 0.000 2.349 218 K HA 0.371 4.691 4.320 0.000 0.000 0.288 218 K C -1.427 175.199 176.600 0.043 0.000 1.058 218 K CA -0.216 56.088 56.287 0.028 0.000 0.953 218 K CB 0.251 32.766 32.500 0.025 0.000 0.997 218 K HN 0.492 nan 8.250 nan 0.000 0.477 219 L N 4.600 125.836 121.223 0.021 0.000 2.257 219 L HA 0.384 4.724 4.340 0.000 0.000 0.290 219 L C -0.243 176.626 176.870 -0.001 0.000 1.044 219 L CA 0.370 55.219 54.840 0.015 0.000 0.810 219 L CB 0.654 42.669 42.059 -0.072 0.000 1.193 219 L HN 0.816 nan 8.230 nan 0.000 0.425 220 S N 2.537 118.284 115.700 0.078 0.000 2.694 220 S HA 0.629 5.099 4.470 0.000 0.000 0.278 220 S C 0.061 174.688 174.600 0.045 0.000 1.152 220 S CA -0.221 58.025 58.200 0.077 0.000 1.010 220 S CB 0.853 64.132 63.200 0.132 0.000 1.104 220 S HN 0.867 nan 8.310 nan 0.000 0.547 221 S N 0.169 115.912 115.700 0.072 0.000 2.499 221 S HA 0.240 4.710 4.470 0.000 0.000 0.275 221 S C -0.735 174.020 174.600 0.259 0.000 1.257 221 S CA -0.699 57.538 58.200 0.061 0.000 1.050 221 S CB -0.366 62.860 63.200 0.043 0.000 0.937 221 S HN 0.701 nan 8.310 nan 0.000 0.490 222 W N 2.621 123.905 121.300 -0.028 0.000 1.564 222 W HA 0.302 4.963 4.660 0.000 0.000 0.448 222 W C 0.152 176.648 176.519 -0.038 0.000 0.601 222 W CA -1.373 55.947 57.345 -0.041 0.000 2.326 222 W CB -1.164 28.266 29.460 -0.050 0.000 1.355 222 W HN 0.774 nan 8.180 nan 0.000 0.382 223 D N -0.368 120.131 120.400 0.165 0.000 2.277 223 D HA -0.044 4.596 4.640 0.000 0.000 0.209 223 D C 0.261 176.589 176.300 0.048 0.000 0.970 223 D CA 0.861 54.913 54.000 0.087 0.000 0.874 223 D CB 0.307 41.145 40.800 0.064 0.000 0.982 223 D HN 0.110 nan 8.370 nan 0.000 0.504 224 N N 1.850 120.570 118.700 0.034 0.000 2.955 224 N HA 0.145 4.885 4.740 0.000 0.000 0.242 224 N C -1.957 173.512 175.510 -0.068 0.000 1.123 224 N CA -1.317 51.734 53.050 0.002 0.000 0.949 224 N CB 1.852 40.346 38.487 0.011 0.000 1.214 224 N HN -0.134 nan 8.380 nan 0.000 0.504 225 P HA -0.307 nan 4.420 nan 0.000 0.233 225 P C 1.276 178.321 177.300 -0.425 0.000 1.146 225 P CA 1.573 64.512 63.100 -0.267 0.000 0.931 225 P CB 0.485 32.081 31.700 -0.173 0.000 0.777 226 E N -0.851 119.163 120.200 -0.310 0.000 2.085 226 E HA -0.242 4.108 4.350 0.000 0.000 0.194 226 E C 1.956 178.412 176.600 -0.240 0.000 0.994 226 E CA 1.262 57.474 56.400 -0.312 0.000 0.801 226 E CB -0.233 29.429 29.700 -0.062 0.000 0.743 226 E HN 0.374 nan 8.360 nan 0.000 0.453 227 E N -0.101 120.005 120.200 -0.157 0.000 2.031 227 E HA -0.234 4.116 4.350 0.000 0.000 0.193 227 E C 2.079 178.559 176.600 -0.200 0.000 0.994 227 E CA 0.887 57.227 56.400 -0.099 0.000 0.800 227 E CB -0.181 29.519 29.700 0.001 0.000 0.752 227 E HN 0.320 nan 8.360 nan 0.000 0.447 228 A N 1.596 124.158 122.820 -0.429 0.000 1.859 228 A HA -0.223 4.098 4.320 0.000 0.000 0.217 228 A C 2.235 179.411 177.584 -0.679 0.000 1.198 228 A CA 1.585 53.020 52.037 -1.004 0.000 0.629 228 A CB -0.854 17.203 19.000 -1.573 0.000 0.830 228 A HN 0.277 nan 8.150 nan 0.000 0.446 229 L N 0.283 121.165 121.223 -0.568 0.000 2.129 229 L HA -0.232 4.108 4.340 0.000 0.000 0.212 229 L C 1.762 178.491 176.870 -0.236 0.000 1.087 229 L CA 2.619 57.209 54.840 -0.417 0.000 0.757 229 L CB -0.865 40.899 42.059 -0.491 0.000 0.896 229 L HN 0.426 nan 8.230 nan 0.000 0.434 230 N N -0.200 118.383 118.700 -0.195 0.000 2.081 230 N HA -0.150 4.590 4.740 0.000 0.000 0.191 230 N C 1.456 176.943 175.510 -0.039 0.000 1.053 230 N CA 1.438 54.434 53.050 -0.090 0.000 0.846 230 N CB -0.460 37.990 38.487 -0.062 0.000 1.032 230 N HN 0.321 nan 8.380 nan 0.000 0.431 231 D N 0.584 120.978 120.400 -0.010 0.000 2.248 231 D HA -0.207 4.433 4.640 0.000 0.000 0.189 231 D C 1.984 178.338 176.300 0.090 0.000 1.011 231 D CA 1.058 55.109 54.000 0.085 0.000 0.868 231 D CB -0.595 40.348 40.800 0.238 0.000 0.931 231 D HN 0.234 nan 8.370 nan 0.000 0.449 232 L N -0.357 120.895 121.223 0.048 0.000 2.017 232 L HA -0.164 4.176 4.340 0.000 0.000 0.208 232 L C 2.572 179.559 176.870 0.194 0.000 1.073 232 L CA 0.817 55.734 54.840 0.129 0.000 0.745 232 L CB -0.372 41.665 42.059 -0.037 0.000 0.894 232 L HN 0.091 nan 8.230 nan 0.000 0.432 233 M N -0.342 119.310 119.600 0.086 0.000 2.202 233 M HA -0.178 4.303 4.480 0.000 0.000 0.262 233 M C 1.957 178.242 176.300 -0.024 0.000 1.063 233 M CA 1.497 56.813 55.300 0.028 0.000 1.097 233 M CB -1.206 31.388 32.600 -0.010 0.000 1.382 233 M HN 0.350 nan 8.290 nan 0.000 0.413 234 N N 0.332 119.031 118.700 -0.002 0.000 2.207 234 N HA -0.003 4.737 4.740 0.000 0.000 0.182 234 N C 1.747 177.242 175.510 -0.024 0.000 1.020 234 N CA 1.401 54.441 53.050 -0.016 0.000 0.858 234 N CB -0.166 38.324 38.487 0.005 0.000 0.991 234 N HN 0.299 nan 8.380 nan 0.000 0.427 235 A N 2.293 125.126 122.820 0.020 0.000 1.902 235 A HA -0.089 4.231 4.320 0.000 0.000 0.217 235 A C 2.165 179.695 177.584 -0.090 0.000 1.181 235 A CA 0.791 52.840 52.037 0.020 0.000 0.623 235 A CB -0.707 18.359 19.000 0.109 0.000 0.818 235 A HN 0.194 nan 8.150 nan 0.000 0.443 236 L N -0.247 120.889 121.223 -0.144 0.000 1.990 236 L HA -0.259 4.081 4.340 0.000 0.000 0.213 236 L C 2.526 179.103 176.870 -0.488 0.000 1.072 236 L CA 2.933 57.492 54.840 -0.468 0.000 0.755 236 L CB -1.328 40.426 42.059 -0.509 0.000 0.889 236 L HN 0.588 nan 8.230 nan 0.000 0.432 237 Q N -0.052 119.584 119.800 -0.273 0.000 2.014 237 Q HA -0.240 4.100 4.340 0.000 0.000 0.207 237 Q C 2.114 178.007 176.000 -0.178 0.000 0.993 237 Q CA 2.148 57.829 55.803 -0.203 0.000 0.850 237 Q CB -0.230 28.440 28.738 -0.113 0.000 0.916 237 Q HN 0.394 nan 8.270 nan 0.000 0.417 238 E N -0.277 119.850 120.200 -0.122 0.000 2.065 238 E HA -0.261 4.090 4.350 0.000 0.000 0.201 238 E C 1.849 178.402 176.600 -0.079 0.000 1.016 238 E CA 1.560 57.916 56.400 -0.072 0.000 0.818 238 E CB -0.560 29.122 29.700 -0.031 0.000 0.749 238 E HN 0.500 nan 8.360 nan 0.000 0.453 239 A N 1.161 123.899 122.820 -0.136 0.000 1.972 239 A HA -0.172 4.148 4.320 0.000 0.000 0.219 239 A C 2.327 179.868 177.584 -0.072 0.000 1.169 239 A CA 2.118 54.108 52.037 -0.079 0.000 0.635 239 A CB -0.642 18.299 19.000 -0.098 0.000 0.810 239 A HN 0.349 nan 8.150 nan 0.000 0.446 240 S N 0.459 115.981 115.700 -0.296 0.000 2.465 240 S HA -0.201 4.269 4.470 0.000 0.000 0.241 240 S C 1.597 176.213 174.600 0.028 0.000 1.000 240 S CA 1.411 59.549 58.200 -0.103 0.000 0.964 240 S CB -0.684 62.387 63.200 -0.214 0.000 0.763 240 S HN 0.594 nan 8.310 nan 0.000 0.512 241 N N 1.981 120.679 118.700 -0.003 0.000 2.216 241 N HA 0.116 4.857 4.740 0.000 0.000 0.183 241 N C 1.948 177.481 175.510 0.039 0.000 1.017 241 N CA 1.397 54.455 53.050 0.013 0.000 0.861 241 N CB -0.647 37.843 38.487 0.005 0.000 0.986 241 N HN 0.635 nan 8.380 nan 0.000 0.428 242 A N -0.250 122.610 122.820 0.066 0.000 1.878 242 A HA 0.090 4.410 4.320 0.000 0.000 0.213 242 A C 1.615 179.250 177.584 0.085 0.000 1.192 242 A CA 0.835 52.919 52.037 0.077 0.000 0.619 242 A CB -0.176 18.879 19.000 0.092 0.000 0.837 242 A HN 0.264 nan 8.150 nan 0.000 0.446 243 S N -3.989 111.796 115.700 0.143 0.000 2.823 243 S HA 0.688 5.158 4.470 0.000 0.000 0.316 243 S C 0.338 175.037 174.600 0.164 0.000 1.116 243 S CA 0.165 58.433 58.200 0.113 0.000 0.911 243 S CB 1.741 64.990 63.200 0.082 0.000 1.276 243 S HN 0.994 nan 8.310 nan 0.000 0.565 244 A N -0.089 122.741 122.820 0.017 0.000 2.295 244 A HA 0.554 4.874 4.320 0.000 0.000 0.193 244 A C 0.997 178.386 177.584 -0.326 0.000 1.512 244 A CA 0.557 52.591 52.037 -0.006 0.000 1.103 244 A CB -0.800 18.194 19.000 -0.011 0.000 1.331 244 A HN 1.084 nan 8.150 nan 0.000 0.501 245 G N 2.250 110.837 108.800 -0.356 0.000 2.568 245 G HA2 0.361 4.321 3.960 0.000 0.000 0.231 245 G HA3 0.361 4.321 3.960 0.000 0.000 0.231 245 G C -2.044 172.374 174.900 -0.803 0.000 1.261 245 G CA -0.188 44.660 45.100 -0.419 0.000 0.855 245 G HN 0.259 nan 8.290 nan 0.000 0.576 246 P HA -0.098 nan 4.420 nan 0.000 0.263 246 P C -0.722 176.129 177.300 -0.748 0.000 1.162 246 P CA 0.815 63.599 63.100 -0.527 0.000 0.758 246 P CB 0.187 31.729 31.700 -0.264 0.000 0.773 247 F N 1.766 121.579 119.950 -0.229 0.000 2.421 247 F HA 0.623 5.150 4.527 0.001 0.000 0.337 247 F C 1.351 177.022 175.800 -0.215 0.000 1.105 247 F CA 0.035 57.853 58.000 -0.304 0.000 1.049 247 F CB 1.996 40.765 39.000 -0.385 0.000 1.139 247 F HN 0.355 nan 8.300 nan 0.000 0.479 248 G N 1.717 110.343 108.800 -0.291 0.000 3.015 248 G HA2 0.800 4.760 3.960 0.000 0.000 0.281 248 G HA3 0.800 4.760 3.960 0.000 0.000 0.281 248 G C -2.008 172.849 174.900 -0.071 0.000 1.386 248 G CA -0.987 44.001 45.100 -0.188 0.000 0.959 248 G HN 0.521 nan 8.290 nan 0.000 0.522 249 L N -1.389 119.906 121.223 0.119 0.000 2.482 249 L HA 0.628 4.968 4.340 0.000 0.000 0.263 249 L C -0.780 176.255 176.870 0.275 0.000 0.957 249 L CA -1.259 53.737 54.840 0.260 0.000 0.836 249 L CB 1.360 43.474 42.059 0.093 0.000 1.324 249 L HN 0.349 nan 8.230 nan 0.000 0.406 250 I N 3.818 124.575 120.570 0.311 0.000 2.365 250 I HA 0.600 4.770 4.170 0.000 0.000 0.291 250 I C -0.026 176.164 176.117 0.122 0.000 1.004 250 I CA -0.341 61.066 61.300 0.178 0.000 1.311 250 I CB 1.287 39.351 38.000 0.107 0.000 1.401 250 I HN 0.811 nan 8.210 nan 0.000 0.491 251 I N 5.349 125.969 120.570 0.085 0.000 2.787 251 I HA 0.278 4.449 4.170 0.000 0.000 0.294 251 I C -0.884 175.263 176.117 0.051 0.000 1.365 251 I CA -0.530 60.817 61.300 0.078 0.000 1.029 251 I CB 2.313 40.403 38.000 0.150 0.000 1.313 251 I HN 0.591 nan 8.210 nan 0.000 0.431 252 N N 8.498 127.214 118.700 0.026 0.000 2.530 252 N HA 0.254 4.995 4.740 0.000 0.000 0.273 252 N C -1.881 173.669 175.510 0.066 0.000 1.173 252 N CA -1.398 51.663 53.050 0.020 0.000 0.967 252 N CB 1.755 40.234 38.487 -0.012 0.000 1.109 252 N HN 0.417 nan 8.380 nan 0.000 0.453 253 P HA -0.227 nan 4.420 nan 0.000 0.217 253 P C 0.993 178.378 177.300 0.140 0.000 1.151 253 P CA 1.673 64.841 63.100 0.113 0.000 0.849 253 P CB 0.324 32.057 31.700 0.056 0.000 0.787 254 K N -0.536 119.907 120.400 0.072 0.000 2.103 254 K HA -0.150 4.171 4.320 0.000 0.000 0.207 254 K C 2.361 178.999 176.600 0.063 0.000 1.048 254 K CA 1.230 57.548 56.287 0.051 0.000 0.930 254 K CB -0.115 32.390 32.500 0.009 0.000 0.716 254 K HN -0.149 nan 8.250 nan 0.000 0.444 255 R N -0.674 119.863 120.500 0.062 0.000 2.080 255 R HA -0.053 4.287 4.340 0.000 0.000 0.222 255 R C 2.140 178.596 176.300 0.260 0.000 1.107 255 R CA 1.206 57.358 56.100 0.085 0.000 0.980 255 R CB -1.049 29.180 30.300 -0.117 0.000 0.879 255 R HN 0.355 nan 8.270 nan 0.000 0.439 256 Y N 1.715 122.089 120.300 0.122 0.000 2.193 256 Y HA -0.284 4.266 4.550 0.000 0.000 0.285 256 Y C 2.075 178.027 175.900 0.088 0.000 1.166 256 Y CA 1.655 59.822 58.100 0.112 0.000 1.181 256 Y CB -0.339 38.157 38.460 0.061 0.000 0.976 256 Y HN 0.107 nan 8.280 nan 0.000 0.520 257 A N 0.645 123.518 122.820 0.089 0.000 1.908 257 A HA -0.200 4.120 4.320 0.000 0.000 0.218 257 A C 2.208 179.759 177.584 -0.055 0.000 1.181 257 A CA 1.873 53.904 52.037 -0.009 0.000 0.627 257 A CB -0.511 18.527 19.000 0.064 0.000 0.818 257 A HN 0.402 nan 8.150 nan 0.000 0.445 258 K N -0.067 120.352 120.400 0.032 0.000 2.211 258 K HA -0.065 4.256 4.320 0.000 0.000 0.204 258 K C 1.632 178.205 176.600 -0.044 0.000 1.047 258 K CA 0.953 57.272 56.287 0.052 0.000 0.935 258 K CB -0.521 32.101 32.500 0.204 0.000 0.728 258 K HN 0.579 nan 8.250 nan 0.000 0.452 259 L N 0.533 121.676 121.223 -0.133 0.000 2.478 259 L HA -0.021 4.319 4.340 0.000 0.000 0.223 259 L C 1.983 178.690 176.870 -0.272 0.000 1.140 259 L CA 0.318 55.004 54.840 -0.256 0.000 0.842 259 L CB -0.259 41.592 42.059 -0.346 0.000 0.953 259 L HN 0.068 nan 8.230 nan 0.000 0.452 260 L N -0.646 120.418 121.223 -0.265 0.000 2.554 260 L HA 0.020 4.360 4.340 0.000 0.000 0.226 260 L C 1.034 177.846 176.870 -0.096 0.000 1.137 260 L CA 0.241 54.966 54.840 -0.192 0.000 0.863 260 L CB -0.243 41.715 42.059 -0.167 0.000 0.985 260 L HN 0.173 nan 8.230 nan 0.000 0.451 261 K N 1.630 121.984 120.400 -0.076 0.000 2.180 261 K HA 0.268 4.588 4.320 0.000 0.000 0.251 261 K C 0.043 176.630 176.600 -0.020 0.000 1.014 261 K CA -0.351 55.916 56.287 -0.035 0.000 0.913 261 K CB 1.049 33.536 32.500 -0.020 0.000 1.008 261 K HN 0.056 nan 8.250 nan 0.000 0.490 262 I N 0.073 120.645 120.570 0.003 0.000 2.352 262 I HA 0.090 4.261 4.170 0.000 0.000 0.290 262 I C -0.161 176.004 176.117 0.081 0.000 1.036 262 I CA -0.850 60.465 61.300 0.025 0.000 1.336 262 I CB 0.164 38.167 38.000 0.006 0.000 1.407 262 I HN 0.424 nan 8.210 nan 0.000 0.497 263 Y N 6.015 126.277 120.300 -0.063 0.000 2.644 263 Y HA 0.090 4.640 4.550 0.000 0.000 0.354 263 Y C 1.263 177.135 175.900 -0.047 0.000 1.166 263 Y CA -0.253 57.809 58.100 -0.063 0.000 1.591 263 Y CB 0.095 38.509 38.460 -0.076 0.000 1.346 263 Y HN 0.745 nan 8.280 nan 0.000 0.497 264 E N 3.681 123.890 120.200 0.015 0.000 2.095 264 E HA -0.308 4.042 4.350 0.000 0.000 0.212 264 E C 1.631 178.070 176.600 -0.270 0.000 1.044 264 E CA 2.458 58.797 56.400 -0.102 0.000 0.857 264 E CB 0.103 29.783 29.700 -0.034 0.000 0.764 264 E HN 0.746 nan 8.360 nan 0.000 0.462 265 K N -0.482 119.638 120.400 -0.467 0.000 2.360 265 K HA -0.119 4.201 4.320 0.000 0.000 0.201 265 K C 2.145 178.427 176.600 -0.529 0.000 1.046 265 K CA 1.354 57.341 56.287 -0.499 0.000 0.940 265 K CB -0.133 32.056 32.500 -0.519 0.000 0.748 265 K HN 0.254 nan 8.250 nan 0.000 0.465 266 S N -1.550 113.754 115.700 -0.659 0.000 2.545 266 S HA 0.150 4.620 4.470 0.000 0.000 0.232 266 S C 1.436 175.925 174.600 -0.185 0.000 1.070 266 S CA 0.485 58.466 58.200 -0.365 0.000 0.923 266 S CB 0.724 63.748 63.200 -0.294 0.000 0.806 266 S HN 0.336 nan 8.310 nan 0.000 0.506 267 G N 1.254 109.958 108.800 -0.160 0.000 2.132 267 G HA2 -0.184 3.777 3.960 0.000 0.000 0.234 267 G HA3 -0.184 3.777 3.960 0.000 0.000 0.234 267 G C -0.201 174.673 174.900 -0.043 0.000 0.989 267 G CA 0.314 45.365 45.100 -0.083 0.000 0.676 267 G HN 0.701 nan 8.290 nan 0.000 0.522 268 K N -0.695 119.691 120.400 -0.024 0.000 2.444 268 K HA 0.711 5.032 4.320 0.000 0.000 0.252 268 K C 0.413 177.026 176.600 0.022 0.000 0.993 268 K CA -1.208 55.080 56.287 0.001 0.000 0.847 268 K CB 1.303 33.809 32.500 0.009 0.000 1.340 268 K HN 0.131 nan 8.250 nan 0.000 0.446 269 M N 2.105 121.707 119.600 0.004 0.000 2.245 269 M HA -0.027 4.454 4.480 0.000 0.000 0.344 269 M C 1.222 177.514 176.300 -0.013 0.000 1.170 269 M CA -0.105 55.186 55.300 -0.015 0.000 1.135 269 M CB 0.294 32.868 32.600 -0.044 0.000 1.574 269 M HN 0.557 nan 8.290 nan 0.000 0.452 270 L N 4.755 125.956 121.223 -0.037 0.000 2.021 270 L HA -0.196 4.144 4.340 0.000 0.000 0.215 270 L C 2.029 178.833 176.870 -0.111 0.000 1.074 270 L CA 2.081 56.869 54.840 -0.087 0.000 0.760 270 L CB -0.538 41.394 42.059 -0.213 0.000 0.889 270 L HN 0.736 nan 8.230 nan 0.000 0.433 271 V N -0.619 119.210 119.914 -0.143 0.000 2.250 271 V HA -0.350 3.770 4.120 0.000 0.000 0.250 271 V C 2.584 178.651 176.094 -0.045 0.000 1.060 271 V CA 2.020 64.249 62.300 -0.119 0.000 1.030 271 V CB -0.927 30.817 31.823 -0.131 0.000 0.643 271 V HN 0.444 nan 8.190 nan 0.000 0.445 272 E N -0.140 120.045 120.200 -0.024 0.000 2.219 272 E HA -0.171 4.179 4.350 0.000 0.000 0.198 272 E C 1.877 178.487 176.600 0.018 0.000 0.998 272 E CA 1.264 57.667 56.400 0.005 0.000 0.818 272 E CB -0.301 29.403 29.700 0.007 0.000 0.741 272 E HN 0.504 nan 8.360 nan 0.000 0.477 273 V N -0.365 119.559 119.914 0.017 0.000 2.426 273 V HA -0.109 4.011 4.120 0.000 0.000 0.242 273 V C 2.190 178.310 176.094 0.043 0.000 1.036 273 V CA 0.975 63.299 62.300 0.040 0.000 1.044 273 V CB -0.316 31.549 31.823 0.069 0.000 0.688 273 V HN 0.241 nan 8.190 nan 0.000 0.462 274 L N -0.116 121.109 121.223 0.003 0.000 2.261 274 L HA -0.180 4.160 4.340 0.000 0.000 0.216 274 L C 2.337 179.274 176.870 0.112 0.000 1.114 274 L CA 1.499 56.355 54.840 0.027 0.000 0.777 274 L CB -0.530 41.432 42.059 -0.162 0.000 0.910 274 L HN 0.318 nan 8.230 nan 0.000 0.440 275 K N -0.734 119.705 120.400 0.065 0.000 2.432 275 K HA -0.085 4.235 4.320 0.000 0.000 0.196 275 K C 1.828 178.482 176.600 0.089 0.000 1.038 275 K CA 0.325 56.660 56.287 0.079 0.000 0.986 275 K CB 0.138 32.667 32.500 0.048 0.000 0.782 275 K HN 0.153 nan 8.250 nan 0.000 0.485 276 E N 0.496 120.747 120.200 0.085 0.000 2.112 276 E HA -0.024 4.327 4.350 0.000 0.000 0.190 276 E C 0.969 177.613 176.600 0.074 0.000 0.979 276 E CA 0.716 57.155 56.400 0.065 0.000 0.814 276 E CB 0.267 29.997 29.700 0.051 0.000 0.762 276 E HN 0.140 nan 8.360 nan 0.000 0.460 277 I N -0.491 120.156 120.570 0.128 0.000 3.210 277 I HA 0.161 4.331 4.170 0.000 0.000 0.316 277 I C 0.413 176.656 176.117 0.210 0.000 1.067 277 I CA -0.911 60.441 61.300 0.086 0.000 1.047 277 I CB -0.421 37.636 38.000 0.095 0.000 1.352 277 I HN 0.030 nan 8.210 nan 0.000 0.565 278 F N 0.851 120.828 119.950 0.045 0.000 2.905 278 F HA -0.186 4.342 4.527 0.000 0.000 0.291 278 F C 1.222 177.011 175.800 -0.019 0.000 1.002 278 F CA 0.080 58.096 58.000 0.028 0.000 0.978 278 F CB -1.122 37.879 39.000 0.002 0.000 1.036 278 F HN 0.454 nan 8.300 nan 0.000 0.820 279 R N 0.292 120.825 120.500 0.056 0.000 2.323 279 R HA 0.085 4.426 4.340 0.000 0.000 0.198 279 R C 1.997 178.279 176.300 -0.031 0.000 0.988 279 R CA 0.792 56.898 56.100 0.010 0.000 1.041 279 R CB -0.422 29.862 30.300 -0.027 0.000 0.926 279 R HN 0.615 nan 8.270 nan 0.000 0.476 280 G N 0.364 109.137 108.800 -0.045 0.000 2.572 280 G HA2 0.145 4.105 3.960 0.000 0.000 0.216 280 G HA3 0.145 4.105 3.960 0.000 0.000 0.216 280 G C 0.488 175.333 174.900 -0.091 0.000 1.133 280 G CA 0.582 45.606 45.100 -0.126 0.000 0.791 280 G HN 0.529 nan 8.290 nan 0.000 0.538 281 G N -0.766 108.007 108.800 -0.046 0.000 2.650 281 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 281 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 281 G C -0.607 174.242 174.900 -0.084 0.000 1.205 281 G CA -0.671 44.361 45.100 -0.113 0.000 0.781 281 G HN 0.431 nan 8.290 nan 0.000 0.648 282 I N 2.630 123.132 120.570 -0.114 0.000 2.347 282 I HA 0.224 4.394 4.170 0.000 0.000 0.283 282 I C 0.333 176.391 176.117 -0.098 0.000 1.058 282 I CA -0.857 60.407 61.300 -0.059 0.000 1.202 282 I CB 0.839 38.837 38.000 -0.002 0.000 1.386 282 I HN 0.276 nan 8.210 nan 0.000 0.475 283 I N 7.220 127.780 120.570 -0.016 0.000 2.347 283 I HA 0.134 4.304 4.170 0.000 0.000 0.294 283 I C 0.251 176.375 176.117 0.013 0.000 1.090 283 I CA -0.278 61.049 61.300 0.045 0.000 1.314 283 I CB 0.524 38.627 38.000 0.173 0.000 1.423 283 I HN 0.112 nan 8.210 nan 0.000 0.503 284 V N 6.254 126.128 119.914 -0.066 0.000 2.318 284 V HA 0.333 4.454 4.120 0.000 0.000 0.271 284 V C 0.508 176.567 176.094 -0.057 0.000 1.030 284 V CA -0.160 62.069 62.300 -0.117 0.000 0.844 284 V CB 1.333 32.947 31.823 -0.350 0.000 1.015 284 V HN 0.861 nan 8.190 nan 0.000 0.460 285 T N 4.109 118.653 114.554 -0.018 0.000 2.924 285 T HA 0.532 4.882 4.350 0.000 0.000 0.291 285 T C 0.623 175.317 174.700 -0.010 0.000 1.045 285 T CA -0.474 61.619 62.100 -0.011 0.000 1.015 285 T CB 1.651 70.520 68.868 0.001 0.000 1.103 285 T HN 0.473 nan 8.240 nan 0.000 0.496 286 L N 2.584 123.800 121.223 -0.011 0.000 2.509 286 L HA 0.264 4.604 4.340 0.000 0.000 0.222 286 L C 1.054 177.918 176.870 -0.009 0.000 1.123 286 L CA 0.292 55.127 54.840 -0.008 0.000 0.856 286 L CB 0.100 42.154 42.059 -0.009 0.000 0.985 286 L HN 0.576 nan 8.230 nan 0.000 0.456 287 N N 0.840 119.535 118.700 -0.009 0.000 2.597 287 N HA 0.215 4.955 4.740 0.000 0.000 0.269 287 N C -0.505 174.999 175.510 -0.011 0.000 1.204 287 N CA 0.293 53.337 53.050 -0.010 0.000 0.947 287 N CB 0.934 39.414 38.487 -0.011 0.000 1.258 287 N HN 0.226 nan 8.380 nan 0.000 0.508 288 I N -0.240 120.322 120.570 -0.012 0.000 2.611 288 I HA 0.062 4.232 4.170 0.000 0.000 0.287 288 I C -0.756 175.348 176.117 -0.023 0.000 1.184 288 I CA -0.612 60.679 61.300 -0.015 0.000 1.054 288 I CB 1.591 39.586 38.000 -0.009 0.000 1.257 288 I HN -0.108 nan 8.210 nan 0.000 0.435 289 D N 6.942 127.326 120.400 -0.026 0.000 3.046 289 D HA -0.146 4.494 4.640 0.000 0.000 0.213 289 D C 1.103 177.372 176.300 -0.051 0.000 1.074 289 D CA 1.026 55.005 54.000 -0.035 0.000 0.785 289 D CB 0.980 41.759 40.800 -0.036 0.000 1.160 289 D HN 0.660 nan 8.370 nan 0.000 0.524 290 E N 3.182 123.351 120.200 -0.052 0.000 2.169 290 E HA -0.252 4.098 4.350 0.000 0.000 0.202 290 E C 0.464 176.991 176.600 -0.122 0.000 1.016 290 E CA 1.094 57.452 56.400 -0.071 0.000 0.817 290 E CB -0.236 29.429 29.700 -0.059 0.000 0.736 290 E HN 0.571 nan 8.360 nan 0.000 0.462 291 N N 0.783 119.412 118.700 -0.117 0.000 2.920 291 N HA 0.141 4.881 4.740 0.000 0.000 0.310 291 N C -0.962 174.465 175.510 -0.137 0.000 1.384 291 N CA -0.036 52.919 53.050 -0.158 0.000 1.083 291 N CB 0.431 38.840 38.487 -0.129 0.000 1.389 291 N HN -0.043 nan 8.380 nan 0.000 0.521 292 K N 0.960 121.282 120.400 -0.129 0.000 2.550 292 K HA 0.403 4.723 4.320 0.000 0.000 0.252 292 K C -1.491 175.064 176.600 -0.075 0.000 0.943 292 K CA -0.569 55.668 56.287 -0.084 0.000 0.806 292 K CB 2.877 35.349 32.500 -0.046 0.000 1.289 292 K HN -0.148 nan 8.250 nan 0.000 0.435 293 V N 4.222 124.110 119.914 -0.043 0.000 2.588 293 V HA 0.513 4.633 4.120 0.000 0.000 0.304 293 V C -0.455 175.692 176.094 0.088 0.000 1.042 293 V CA -0.838 61.473 62.300 0.020 0.000 0.877 293 V CB 1.942 33.786 31.823 0.035 0.000 0.996 293 V HN 0.648 nan 8.190 nan 0.000 0.425 294 I N 5.315 125.965 120.570 0.133 0.000 2.362 294 I HA 0.465 4.635 4.170 0.000 0.000 0.289 294 I C -0.978 175.336 176.117 0.329 0.000 0.994 294 I CA -0.475 60.939 61.300 0.190 0.000 1.158 294 I CB 1.695 39.781 38.000 0.143 0.000 1.315 294 I HN 0.403 nan 8.210 nan 0.000 0.451 295 I N 7.834 128.599 120.570 0.325 0.000 2.412 295 I HA 0.513 4.684 4.170 0.000 0.000 0.296 295 I C -0.365 176.023 176.117 0.451 0.000 0.987 295 I CA -0.301 61.223 61.300 0.374 0.000 1.180 295 I CB 1.181 39.356 38.000 0.291 0.000 1.340 295 I HN 0.405 nan 8.210 nan 0.000 0.455 296 F N 3.392 123.503 119.950 0.268 0.000 2.713 296 F HA 0.861 5.389 4.527 0.000 0.000 0.311 296 F C -0.983 175.017 175.800 0.333 0.000 1.141 296 F CA -1.521 56.632 58.000 0.254 0.000 0.939 296 F CB 1.106 40.199 39.000 0.155 0.000 1.325 296 F HN 0.431 nan 8.300 nan 0.000 0.453 297 A N 2.299 125.310 122.820 0.319 0.000 2.343 297 A HA 0.254 4.574 4.320 0.000 0.000 0.305 297 A C -0.094 177.534 177.584 0.074 0.000 1.308 297 A CA -0.514 51.520 52.037 -0.004 0.000 0.949 297 A CB -0.475 18.552 19.000 0.045 0.000 1.148 297 A HN 0.714 nan 8.150 nan 0.000 0.545 298 N N 3.102 121.692 118.700 -0.184 0.000 2.892 298 N HA 0.050 4.790 4.740 0.000 0.000 0.300 298 N C -0.832 174.709 175.510 0.051 0.000 1.211 298 N CA 0.573 53.693 53.050 0.117 0.000 1.158 298 N CB 0.029 38.494 38.487 -0.037 0.000 1.455 298 N HN 0.532 nan 8.380 nan 0.000 0.524 299 T N 1.718 116.319 114.554 0.078 0.000 2.912 299 T HA 0.287 4.637 4.350 0.000 0.000 0.299 299 T C -1.893 172.828 174.700 0.036 0.000 1.052 299 T CA -1.090 61.021 62.100 0.018 0.000 0.996 299 T CB 2.458 71.307 68.868 -0.031 0.000 1.070 299 T HN 0.047 nan 8.240 nan 0.000 0.465 300 P HA -0.067 nan 4.420 nan 0.000 0.217 300 P C 1.169 178.473 177.300 0.006 0.000 1.148 300 P CA 0.683 63.787 63.100 0.006 0.000 0.828 300 P CB 0.068 31.765 31.700 -0.004 0.000 0.783 301 A N -1.637 121.187 122.820 0.007 0.000 2.248 301 A HA 0.016 4.336 4.320 0.000 0.000 0.210 301 A C 1.652 179.252 177.584 0.026 0.000 1.174 301 A CA 1.212 53.256 52.037 0.011 0.000 0.750 301 A CB -0.846 18.157 19.000 0.004 0.000 0.780 301 A HN 0.100 nan 8.150 nan 0.000 0.478 302 V N -2.128 117.809 119.914 0.038 0.000 3.442 302 V HA 0.264 4.385 4.120 0.000 0.000 0.205 302 V C 0.315 176.439 176.094 0.049 0.000 1.320 302 V CA -0.117 62.219 62.300 0.061 0.000 1.306 302 V CB -0.545 31.341 31.823 0.105 0.000 1.267 302 V HN 0.294 nan 8.190 nan 0.000 0.538 303 L N 1.355 122.612 121.223 0.056 0.000 2.352 303 L HA 0.796 5.136 4.340 0.000 0.000 0.269 303 L C -1.209 175.650 176.870 -0.019 0.000 1.034 303 L CA 0.188 55.034 54.840 0.009 0.000 0.806 303 L CB 1.324 43.390 42.059 0.011 0.000 1.244 303 L HN 0.421 nan 8.230 nan 0.000 0.447 304 D N 1.325 121.685 120.400 -0.065 0.000 2.614 304 D HA 0.237 4.877 4.640 0.000 0.000 0.203 304 D C -1.737 174.470 176.300 -0.154 0.000 1.312 304 D CA -0.193 53.749 54.000 -0.096 0.000 0.889 304 D CB 1.461 42.197 40.800 -0.107 0.000 1.615 304 D HN 0.139 nan 8.370 nan 0.000 0.567 305 V N 3.782 123.616 119.914 -0.133 0.000 2.333 305 V HA 0.390 4.510 4.120 0.000 0.000 0.274 305 V C 0.631 176.617 176.094 -0.180 0.000 1.028 305 V CA -0.823 61.386 62.300 -0.152 0.000 0.851 305 V CB 1.124 32.889 31.823 -0.098 0.000 1.000 305 V HN 0.437 nan 8.190 nan 0.000 0.456 306 V N 4.533 124.278 119.914 -0.282 0.000 2.465 306 V HA 0.770 4.890 4.120 0.000 0.000 0.279 306 V C -0.014 176.001 176.094 -0.133 0.000 1.045 306 V CA -0.635 61.510 62.300 -0.257 0.000 0.938 306 V CB 1.458 32.996 31.823 -0.475 0.000 0.986 306 V HN 0.700 nan 8.190 nan 0.000 0.467 307 V N 2.621 122.492 119.914 -0.071 0.000 2.378 307 V HA 0.811 4.932 4.120 0.000 0.000 0.288 307 V C 0.893 176.987 176.094 0.002 0.000 1.016 307 V CA 0.519 62.802 62.300 -0.027 0.000 0.840 307 V CB 0.605 32.413 31.823 -0.026 0.000 0.994 307 V HN 0.995 nan 8.190 nan 0.000 0.431 308 G N 3.716 112.531 108.800 0.026 0.000 2.426 308 G HA2 0.088 4.048 3.960 0.000 0.000 0.214 308 G HA3 0.088 4.048 3.960 0.000 0.000 0.214 308 G C 0.508 175.424 174.900 0.027 0.000 1.156 308 G CA 0.710 45.834 45.100 0.041 0.000 0.802 308 G HN 0.867 nan 8.290 nan 0.000 0.534 309 Q N 0.140 119.953 119.800 0.021 0.000 2.289 309 Q HA 0.268 4.609 4.340 0.000 0.000 0.270 309 Q C -1.484 174.522 176.000 0.010 0.000 1.038 309 Q CA -0.796 55.017 55.803 0.016 0.000 0.812 309 Q CB 1.854 30.604 28.738 0.019 0.000 1.300 309 Q HN 0.070 nan 8.270 nan 0.000 0.427 310 D N 1.019 121.424 120.400 0.008 0.000 2.314 310 D HA 0.140 4.781 4.640 0.000 0.000 0.252 310 D C -0.344 175.959 176.300 0.005 0.000 1.295 310 D CA 0.066 54.068 54.000 0.003 0.000 0.995 310 D CB 0.861 41.663 40.800 0.003 0.000 1.125 310 D HN 0.332 nan 8.370 nan 0.000 0.537 311 V N 0.275 120.190 119.914 0.001 0.000 2.461 311 V HA 0.322 4.442 4.120 0.000 0.000 0.275 311 V C 0.458 176.558 176.094 0.010 0.000 1.047 311 V CA 0.026 62.328 62.300 0.003 0.000 0.955 311 V CB 1.048 32.867 31.823 -0.006 0.000 0.988 311 V HN 0.661 nan 8.190 nan 0.000 0.471 312 T N 2.983 117.549 114.554 0.020 0.000 2.909 312 T HA 0.666 5.016 4.350 0.000 0.000 0.299 312 T C -1.075 173.652 174.700 0.045 0.000 1.073 312 T CA -0.754 61.367 62.100 0.034 0.000 0.999 312 T CB 1.746 70.641 68.868 0.045 0.000 1.098 312 T HN 0.388 nan 8.240 nan 0.000 0.477 313 L N 1.982 123.238 121.223 0.056 0.000 2.272 313 L HA 0.566 4.906 4.340 0.000 0.000 0.289 313 L C -0.437 176.553 176.870 0.200 0.000 1.032 313 L CA -0.005 54.874 54.840 0.065 0.000 0.810 313 L CB 1.079 43.079 42.059 -0.098 0.000 1.205 313 L HN 0.802 nan 8.230 nan 0.000 0.422 314 Q N 3.424 123.321 119.800 0.161 0.000 2.340 314 Q HA 0.292 4.633 4.340 0.000 0.000 0.268 314 Q C -1.094 174.969 176.000 0.105 0.000 1.031 314 Q CA -0.522 55.376 55.803 0.159 0.000 0.804 314 Q CB 2.307 31.071 28.738 0.044 0.000 1.286 314 Q HN 0.626 nan 8.270 nan 0.000 0.448 315 E N 3.498 123.750 120.200 0.087 0.000 1.893 315 E HA 0.030 4.380 4.350 0.000 0.000 0.269 315 E C 0.167 176.583 176.600 -0.307 0.000 1.129 315 E CA -0.196 56.058 56.400 -0.242 0.000 0.904 315 E CB 0.326 29.922 29.700 -0.174 0.000 1.077 315 E HN 0.532 nan 8.360 nan 0.000 0.407 316 L N 3.965 124.980 121.223 -0.346 0.000 1.915 316 L HA 0.064 4.404 4.340 0.000 0.000 0.225 316 L C 1.215 177.955 176.870 -0.217 0.000 1.084 316 L CA 2.476 57.180 54.840 -0.226 0.000 0.788 316 L CB -0.682 41.260 42.059 -0.194 0.000 0.892 316 L HN 0.764 nan 8.230 nan 0.000 0.434 317 G N -4.286 104.366 108.800 -0.248 0.000 2.358 317 G HA2 0.220 4.180 3.960 0.000 0.000 0.303 317 G HA3 0.220 4.180 3.960 0.000 0.000 0.303 317 G C -2.917 171.927 174.900 -0.093 0.000 1.537 317 G CA -1.005 43.994 45.100 -0.167 0.000 0.928 317 G HN -0.037 nan 8.290 nan 0.000 0.656 318 P HA 0.087 nan 4.420 nan 0.000 0.249 318 P C -0.314 176.982 177.300 -0.008 0.000 1.140 318 P CA 1.086 64.179 63.100 -0.011 0.000 0.803 318 P CB 0.124 31.820 31.700 -0.006 0.000 0.745 319 E N 2.845 123.047 120.200 0.003 0.000 3.651 319 E HA 0.420 4.771 4.350 0.000 0.000 0.220 319 E C 0.835 177.405 176.600 -0.050 0.000 1.222 319 E CA -0.291 56.098 56.400 -0.018 0.000 1.114 319 E CB 0.453 30.153 29.700 0.000 0.000 1.278 319 E HN 0.602 nan 8.360 nan 0.000 0.412 320 G N 1.716 110.497 108.800 -0.032 0.000 2.344 320 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 320 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 320 G C -0.054 174.838 174.900 -0.015 0.000 1.293 320 G CA -0.019 45.059 45.100 -0.037 0.000 1.305 320 G HN 0.340 nan 8.290 nan 0.000 0.484 321 D N 1.954 122.347 120.400 -0.011 0.000 2.441 321 D HA 0.375 5.015 4.640 0.000 0.000 0.210 321 D C -0.011 176.315 176.300 0.044 0.000 1.102 321 D CA 0.862 54.871 54.000 0.014 0.000 0.840 321 D CB 0.659 41.466 40.800 0.012 0.000 0.990 321 D HN 0.625 nan 8.370 nan 0.000 0.505 322 D N -0.825 119.604 120.400 0.048 0.000 2.559 322 D HA 0.424 5.064 4.640 0.000 0.000 0.250 322 D C -0.660 175.721 176.300 0.136 0.000 1.135 322 D CA -1.017 53.054 54.000 0.118 0.000 0.955 322 D CB 1.278 42.172 40.800 0.157 0.000 1.442 322 D HN -0.259 nan 8.370 nan 0.000 0.471 323 V N -0.144 119.902 119.914 0.220 0.000 2.539 323 V HA 0.714 4.834 4.120 0.000 0.000 0.292 323 V C 0.272 176.477 176.094 0.184 0.000 1.045 323 V CA -0.780 61.598 62.300 0.130 0.000 0.945 323 V CB 1.087 32.984 31.823 0.124 0.000 0.993 323 V HN 0.862 nan 8.190 nan 0.000 0.464 324 A N 4.249 127.063 122.820 -0.011 0.000 2.306 324 A HA 0.897 5.217 4.320 0.000 0.000 0.314 324 A C -1.053 176.204 177.584 -0.546 0.000 1.164 324 A CA -0.247 51.795 52.037 0.009 0.000 0.822 324 A CB 0.484 19.588 19.000 0.174 0.000 1.130 324 A HN 0.600 nan 8.150 nan 0.000 0.496 325 F N 0.072 119.664 119.950 -0.597 0.000 2.593 325 F HA 0.642 5.170 4.527 0.000 0.000 0.320 325 F C -0.413 174.981 175.800 -0.676 0.000 1.060 325 F CA -0.777 56.776 58.000 -0.747 0.000 0.940 325 F CB 2.260 40.392 39.000 -1.446 0.000 1.268 325 F HN 0.407 nan 8.300 nan 0.000 0.475 326 L N 2.661 123.743 121.223 -0.235 0.000 2.372 326 L HA 0.695 5.035 4.340 0.000 0.000 0.273 326 L C -1.395 175.445 176.870 -0.051 0.000 0.989 326 L CA -0.438 54.312 54.840 -0.149 0.000 0.841 326 L CB 1.364 43.364 42.059 -0.099 0.000 1.225 326 L HN 0.373 nan 8.230 nan 0.000 0.414 327 V N 4.066 123.974 119.914 -0.010 0.000 2.439 327 V HA 0.810 4.931 4.120 0.000 0.000 0.282 327 V C -0.020 176.085 176.094 0.018 0.000 1.039 327 V CA -0.075 62.252 62.300 0.044 0.000 0.913 327 V CB 1.361 33.242 31.823 0.096 0.000 0.983 327 V HN 0.926 nan 8.190 nan 0.000 0.460 328 S N 3.333 119.043 115.700 0.017 0.000 2.550 328 S HA 0.876 5.346 4.470 0.000 0.000 0.270 328 S C -1.153 173.454 174.600 0.012 0.000 1.145 328 S CA -0.957 57.250 58.200 0.011 0.000 0.852 328 S CB 2.473 65.677 63.200 0.006 0.000 1.119 328 S HN 0.972 nan 8.310 nan 0.000 0.465 329 E N 0.149 120.356 120.200 0.011 0.000 2.380 329 E HA 0.651 5.002 4.350 0.000 0.000 0.281 329 E C -1.391 175.218 176.600 0.015 0.000 0.999 329 E CA -1.460 54.946 56.400 0.011 0.000 0.800 329 E CB 1.366 31.070 29.700 0.005 0.000 1.228 329 E HN 0.987 nan 8.360 nan 0.000 0.436 330 A N 3.538 126.370 122.820 0.018 0.000 2.276 330 A HA 0.801 5.121 4.320 0.000 0.000 0.316 330 A C -0.654 176.946 177.584 0.027 0.000 1.229 330 A CA -0.641 51.414 52.037 0.030 0.000 0.851 330 A CB 0.474 19.497 19.000 0.037 0.000 1.165 330 A HN 0.660 nan 8.150 nan 0.000 0.513 331 I N 1.371 121.962 120.570 0.035 0.000 2.828 331 I HA 0.660 4.830 4.170 0.000 0.000 0.295 331 I C -0.293 175.848 176.117 0.039 0.000 1.459 331 I CA -0.140 61.171 61.300 0.018 0.000 1.015 331 I CB 2.379 40.377 38.000 -0.002 0.000 1.345 331 I HN 0.937 nan 8.210 nan 0.000 0.449 332 G N 5.778 114.581 108.800 0.005 0.000 2.646 332 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 332 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 332 G C -1.933 172.900 174.900 -0.111 0.000 1.445 332 G CA -0.619 44.504 45.100 0.038 0.000 0.814 332 G HN 0.455 nan 8.290 nan 0.000 0.495 333 I N -1.120 119.421 120.570 -0.049 0.000 2.412 333 I HA 0.730 4.900 4.170 0.000 0.000 0.296 333 I C 0.233 176.295 176.117 -0.092 0.000 0.987 333 I CA -1.855 59.376 61.300 -0.114 0.000 1.180 333 I CB 1.737 39.698 38.000 -0.065 0.000 1.340 333 I HN 0.513 nan 8.210 nan 0.000 0.455 334 R N 6.033 126.412 120.500 -0.203 0.000 2.239 334 R HA 0.632 4.972 4.340 0.000 0.000 0.332 334 R C -1.333 174.954 176.300 -0.022 0.000 0.988 334 R CA -0.288 55.753 56.100 -0.099 0.000 0.859 334 R CB 0.473 30.611 30.300 -0.271 0.000 1.148 334 R HN 0.797 nan 8.270 nan 0.000 0.482 335 I N 6.299 126.890 120.570 0.036 0.000 2.307 335 I HA 0.137 4.308 4.170 0.000 0.000 0.287 335 I C 0.620 176.759 176.117 0.038 0.000 1.054 335 I CA -0.373 60.942 61.300 0.025 0.000 1.218 335 I CB 1.514 39.529 38.000 0.025 0.000 1.398 335 I HN 0.662 nan 8.210 nan 0.000 0.475 336 K N 2.865 123.284 120.400 0.032 0.000 2.243 336 K HA 0.016 4.336 4.320 0.000 0.000 0.201 336 K C 0.896 177.521 176.600 0.041 0.000 1.051 336 K CA 0.653 56.961 56.287 0.034 0.000 0.970 336 K CB 0.121 32.637 32.500 0.026 0.000 0.755 336 K HN 0.358 nan 8.250 nan 0.000 0.465 337 N N 0.520 119.250 118.700 0.050 0.000 2.696 337 N HA 0.169 4.909 4.740 0.000 0.000 0.308 337 N C -2.443 173.108 175.510 0.070 0.000 1.915 337 N CA -2.102 50.984 53.050 0.061 0.000 0.906 337 N CB 0.825 39.353 38.487 0.068 0.000 1.284 337 N HN -0.205 nan 8.380 nan 0.000 0.488 338 P HA -0.227 nan 4.420 nan 0.000 0.222 338 P C 0.602 177.945 177.300 0.071 0.000 1.154 338 P CA 1.563 64.698 63.100 0.058 0.000 0.874 338 P CB 0.318 32.045 31.700 0.047 0.000 0.787 339 E N -1.263 118.980 120.200 0.071 0.000 2.409 339 E HA -0.025 4.325 4.350 0.000 0.000 0.198 339 E C 1.542 178.198 176.600 0.094 0.000 1.024 339 E CA 0.765 57.209 56.400 0.074 0.000 0.861 339 E CB -0.317 29.424 29.700 0.067 0.000 0.788 339 E HN 0.263 nan 8.360 nan 0.000 0.521 340 A N 0.965 123.857 122.820 0.120 0.000 2.337 340 A HA 0.201 4.521 4.320 0.000 0.000 0.227 340 A C 0.675 178.391 177.584 0.221 0.000 1.259 340 A CA -0.067 52.074 52.037 0.173 0.000 0.870 340 A CB 0.042 19.151 19.000 0.182 0.000 0.927 340 A HN 0.037 nan 8.150 nan 0.000 0.497 341 I N 0.052 120.726 120.570 0.173 0.000 2.509 341 I HA 0.483 4.653 4.170 0.000 0.000 0.293 341 I C -0.972 175.230 176.117 0.141 0.000 1.020 341 I CA -0.944 60.473 61.300 0.196 0.000 1.088 341 I CB 2.192 40.273 38.000 0.136 0.000 1.267 341 I HN -0.068 nan 8.210 nan 0.000 0.430 342 V N 7.229 127.235 119.914 0.155 0.000 2.686 342 V HA 0.559 4.679 4.120 0.000 0.000 0.306 342 V C -1.259 174.903 176.094 0.114 0.000 1.065 342 V CA -0.338 62.027 62.300 0.108 0.000 0.894 342 V CB 2.257 34.130 31.823 0.083 0.000 1.004 342 V HN 0.411 nan 8.190 nan 0.000 0.424 343 V N 7.670 127.632 119.914 0.080 0.000 2.398 343 V HA 0.479 4.599 4.120 0.000 0.000 0.286 343 V C 0.016 176.143 176.094 0.055 0.000 1.026 343 V CA -0.511 61.830 62.300 0.067 0.000 0.868 343 V CB 1.500 33.349 31.823 0.043 0.000 0.982 343 V HN 0.795 nan 8.190 nan 0.000 0.443 344 L N 6.606 127.863 121.223 0.057 0.000 2.261 344 L HA 0.552 4.892 4.340 0.000 0.000 0.289 344 L C 0.419 177.287 176.870 -0.005 0.000 1.059 344 L CA 0.068 54.934 54.840 0.043 0.000 0.816 344 L CB 0.593 42.698 42.059 0.076 0.000 1.191 344 L HN 0.845 nan 8.230 nan 0.000 0.431 345 E N 0.000 120.195 120.200 -0.009 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 345 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440