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 1sxj_1_G DATA FIRST_RESID -1 DATA SEQUENCE ASXLEAKFEE ASLFKRIIDG FKDCVQLVNF QCKEDGIIAQ AVDDSRVLLV DATA SEQUENCE SLEIGVEAFQ EYRCDHPVTL GXDLTSLSKI LRCGNNTDTL TLIADNTPDS DATA SEQUENCE IILLFEDTKK DRIAEYSLKL XDIDADFLKI EELQYDSTLS LPSSEFSKIV DATA SEQUENCE RDLSQLSDSI NIXITKETIK FVADGDIGSG SVIIKPFVDX EHPETSIKLE DATA SEQUENCE XDQPVDLTFG AKYLLDIIKG SSLSDRVGIR LSSEAPALFQ FDLKSGFLQF DATA SEQUENCE FLAPKFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 -1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 -1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3 E N 4.096 124.068 120.200 -0.380 0.000 2.642 3 E HA 0.726 5.076 4.350 0.000 0.000 0.284 3 E C -1.466 174.883 176.600 -0.418 0.000 1.039 3 E CA -0.237 55.975 56.400 -0.313 0.000 0.777 3 E CB 1.223 30.794 29.700 -0.215 0.000 1.473 3 E HN 0.937 nan 8.360 nan 0.000 0.388 4 A N 3.716 126.265 122.820 -0.451 0.000 2.306 4 A HA 0.615 4.935 4.320 0.000 0.000 0.330 4 A C -0.519 176.953 177.584 -0.188 0.000 1.146 4 A CA -0.650 51.087 52.037 -0.500 0.000 0.827 4 A CB 1.143 19.616 19.000 -0.877 0.000 1.178 4 A HN 0.425 nan 8.150 nan 0.000 0.490 5 K N 2.220 122.624 120.400 0.007 0.000 2.621 5 K HA 0.403 4.723 4.320 0.000 0.000 0.233 5 K C -1.642 175.037 176.600 0.132 0.000 0.972 5 K CA -0.393 55.930 56.287 0.060 0.000 0.988 5 K CB 0.275 32.796 32.500 0.035 0.000 1.187 5 K HN 0.510 nan 8.250 nan 0.000 0.471 6 F N 2.698 122.740 119.950 0.154 0.000 2.612 6 F HA -0.098 4.429 4.527 0.000 0.000 0.389 6 F C 1.879 177.664 175.800 -0.026 0.000 1.055 6 F CA 0.626 58.605 58.000 -0.034 0.000 1.232 6 F CB 0.626 39.585 39.000 -0.068 0.000 1.044 6 F HN 0.712 nan 8.300 nan 0.000 0.560 7 E N 2.082 122.356 120.200 0.124 0.000 2.070 7 E HA -0.204 4.146 4.350 0.000 0.000 0.197 7 E C -0.113 176.546 176.600 0.099 0.000 1.004 7 E CA 1.410 57.861 56.400 0.084 0.000 0.805 7 E CB 0.168 29.892 29.700 0.041 0.000 0.744 7 E HN 0.658 nan 8.360 nan 0.000 0.451 8 E N -1.491 118.775 120.200 0.110 0.000 2.199 8 E HA 0.322 4.672 4.350 0.000 0.000 0.265 8 E C -0.067 176.577 176.600 0.073 0.000 0.882 8 E CA -0.046 56.402 56.400 0.080 0.000 0.759 8 E CB 1.836 31.563 29.700 0.045 0.000 1.148 8 E HN 0.243 nan 8.360 nan 0.000 0.412 9 A N 2.414 125.287 122.820 0.087 0.000 1.865 9 A HA -0.190 4.130 4.320 0.000 0.000 0.217 9 A C 2.016 179.610 177.584 0.017 0.000 1.191 9 A CA 1.864 53.952 52.037 0.085 0.000 0.623 9 A CB -0.444 18.669 19.000 0.188 0.000 0.826 9 A HN 0.568 nan 8.150 nan 0.000 0.444 10 S N -0.343 115.374 115.700 0.029 0.000 2.423 10 S HA -0.217 4.253 4.470 0.000 0.000 0.238 10 S C 1.745 176.316 174.600 -0.048 0.000 1.028 10 S CA 1.515 59.713 58.200 -0.003 0.000 1.000 10 S CB -0.573 62.630 63.200 0.005 0.000 0.797 10 S HN 0.502 nan 8.310 nan 0.000 0.487 11 L N 1.106 122.283 121.223 -0.077 0.000 1.943 11 L HA -0.056 4.284 4.340 0.000 0.000 0.215 11 L C 1.945 178.724 176.870 -0.151 0.000 1.074 11 L CA 1.845 56.623 54.840 -0.104 0.000 0.759 11 L CB -1.090 40.908 42.059 -0.102 0.000 0.888 11 L HN 0.269 nan 8.230 nan 0.000 0.433 12 F N 0.678 120.220 119.950 -0.680 0.000 2.192 12 F HA -0.262 4.265 4.527 0.000 0.000 0.301 12 F C 2.493 178.143 175.800 -0.250 0.000 1.079 12 F CA 2.023 59.621 58.000 -0.669 0.000 1.303 12 F CB -0.534 37.771 39.000 -1.159 0.000 1.024 12 F HN 0.277 nan 8.300 nan 0.000 0.494 13 K N 0.192 120.482 120.400 -0.184 0.000 1.984 13 K HA -0.159 4.161 4.320 0.000 0.000 0.209 13 K C 2.328 178.842 176.600 -0.143 0.000 1.046 13 K CA 1.316 57.485 56.287 -0.196 0.000 0.934 13 K CB -0.209 32.228 32.500 -0.106 0.000 0.717 13 K HN 0.146 nan 8.250 nan 0.000 0.438 14 R N 0.505 120.957 120.500 -0.080 0.000 2.117 14 R HA -0.132 4.208 4.340 0.000 0.000 0.243 14 R C 2.253 178.554 176.300 0.002 0.000 1.143 14 R CA 1.369 57.444 56.100 -0.043 0.000 0.968 14 R CB -0.410 29.874 30.300 -0.026 0.000 0.863 14 R HN 0.321 nan 8.270 nan 0.000 0.444 15 I N 0.622 121.212 120.570 0.033 0.000 2.286 15 I HA -0.231 3.939 4.170 0.000 0.000 0.248 15 I C 2.394 178.654 176.117 0.238 0.000 1.115 15 I CA 1.282 62.680 61.300 0.165 0.000 1.392 15 I CB -0.670 37.488 38.000 0.264 0.000 1.065 15 I HN 0.206 nan 8.210 nan 0.000 0.418 16 I N 0.483 121.037 120.570 -0.026 0.000 2.703 16 I HA -0.170 4.000 4.170 0.000 0.000 0.259 16 I C 1.529 177.477 176.117 -0.282 0.000 1.151 16 I CA 1.023 62.185 61.300 -0.230 0.000 1.470 16 I CB 0.005 37.735 38.000 -0.449 0.000 1.112 16 I HN 0.029 nan 8.210 nan 0.000 0.437 17 D N 0.898 121.205 120.400 -0.154 0.000 2.350 17 D HA -0.071 4.570 4.640 0.000 0.000 0.216 17 D C 2.058 178.344 176.300 -0.025 0.000 0.968 17 D CA 0.975 54.906 54.000 -0.116 0.000 0.894 17 D CB -0.117 40.627 40.800 -0.093 0.000 0.909 17 D HN 0.476 nan 8.370 nan 0.000 0.520 18 G N -0.009 108.842 108.800 0.086 0.000 2.471 18 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 18 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 18 G C 0.692 175.883 174.900 0.484 0.000 1.125 18 G CA 0.742 45.992 45.100 0.250 0.000 0.775 18 G HN 0.433 nan 8.290 nan 0.000 0.548 19 F N -1.188 118.840 119.950 0.131 0.000 2.988 19 F HA 0.352 4.879 4.527 0.000 0.000 0.333 19 F C 1.017 176.880 175.800 0.106 0.000 1.243 19 F CA -0.900 57.205 58.000 0.175 0.000 1.041 19 F CB -0.239 38.833 39.000 0.120 0.000 1.354 19 F HN 0.036 nan 8.300 nan 0.000 0.505 20 K N -0.898 119.317 120.400 -0.309 0.000 2.569 20 K HA 0.179 4.499 4.320 0.000 0.000 0.193 20 K C 0.200 176.746 176.600 -0.090 0.000 1.026 20 K CA 0.997 57.114 56.287 -0.284 0.000 1.093 20 K CB -0.387 31.927 32.500 -0.310 0.000 0.849 20 K HN 0.154 nan 8.250 nan 0.000 0.509 21 D N -0.445 119.955 120.400 -0.001 0.000 2.422 21 D HA 0.040 4.680 4.640 0.000 0.000 0.218 21 D C 1.009 177.352 176.300 0.071 0.000 1.047 21 D CA 0.585 54.599 54.000 0.024 0.000 0.885 21 D CB 0.291 41.103 40.800 0.020 0.000 1.035 21 D HN 0.483 nan 8.370 nan 0.000 0.502 22 C N -0.742 118.641 119.300 0.138 0.000 2.865 22 C HA 0.485 4.945 4.460 0.000 0.000 0.280 22 C C 0.807 175.900 174.990 0.172 0.000 1.255 22 C CA -0.570 58.555 59.018 0.179 0.000 1.705 22 C CB -0.159 27.738 27.740 0.262 0.000 2.080 22 C HN -0.158 nan 8.230 nan 0.000 0.591 23 V N 1.410 121.424 119.914 0.166 0.000 2.680 23 V HA 0.324 4.444 4.120 0.000 0.000 0.309 23 V C -0.085 176.060 176.094 0.086 0.000 1.052 23 V CA -0.024 62.371 62.300 0.158 0.000 0.908 23 V CB 1.965 33.947 31.823 0.266 0.000 1.001 23 V HN 0.360 nan 8.190 nan 0.000 0.431 24 Q N 2.365 122.215 119.800 0.082 0.000 2.525 24 Q HA 0.328 4.668 4.340 0.000 0.000 0.203 24 Q C -0.516 175.525 176.000 0.067 0.000 0.947 24 Q CA 0.204 56.038 55.803 0.051 0.000 0.881 24 Q CB 0.376 29.142 28.738 0.046 0.000 1.049 24 Q HN 0.363 nan 8.270 nan 0.000 0.600 25 L N 1.634 122.912 121.223 0.092 0.000 2.289 25 L HA 0.513 4.853 4.340 0.000 0.000 0.285 25 L C -0.394 176.576 176.870 0.166 0.000 1.049 25 L CA -0.359 54.549 54.840 0.113 0.000 0.804 25 L CB 1.266 43.381 42.059 0.093 0.000 1.195 25 L HN -0.013 nan 8.230 nan 0.000 0.428 26 V N 4.417 124.470 119.914 0.233 0.000 2.851 26 V HA 0.505 4.625 4.120 0.000 0.000 0.307 26 V C -0.750 175.581 176.094 0.395 0.000 1.129 26 V CA -0.712 61.772 62.300 0.307 0.000 0.932 26 V CB 2.452 34.528 31.823 0.420 0.000 1.024 26 V HN 0.812 nan 8.190 nan 0.000 0.426 27 N N 5.200 124.072 118.700 0.286 0.000 2.419 27 N HA 0.409 5.149 4.740 0.000 0.000 0.264 27 N C -1.264 174.430 175.510 0.307 0.000 1.031 27 N CA 0.038 53.266 53.050 0.297 0.000 0.951 27 N CB 1.138 39.731 38.487 0.177 0.000 1.101 27 N HN 0.565 nan 8.380 nan 0.000 0.488 28 F N 2.066 122.097 119.950 0.136 0.000 2.350 28 F HA 0.182 4.710 4.527 0.000 0.000 0.365 28 F C 0.814 176.676 175.800 0.104 0.000 1.122 28 F CA -0.698 57.389 58.000 0.146 0.000 1.139 28 F CB 0.661 39.775 39.000 0.191 0.000 1.220 28 F HN 0.092 nan 8.300 nan 0.000 0.499 29 Q N 3.286 123.185 119.800 0.165 0.000 2.307 29 Q HA 0.254 4.594 4.340 0.000 0.000 0.259 29 Q C -0.513 175.558 176.000 0.119 0.000 0.998 29 Q CA -0.019 55.850 55.803 0.109 0.000 0.923 29 Q CB 1.326 30.096 28.738 0.053 0.000 1.196 29 Q HN 0.520 nan 8.270 nan 0.000 0.416 30 C N 3.575 122.944 119.300 0.115 0.000 2.351 30 C HA 0.635 5.095 4.460 0.000 0.000 0.326 30 C C 0.480 175.525 174.990 0.092 0.000 1.272 30 C CA -0.546 58.544 59.018 0.120 0.000 1.650 30 C CB 0.515 28.316 27.740 0.102 0.000 2.257 30 C HN 0.767 nan 8.230 nan 0.000 0.505 31 K N 1.256 121.726 120.400 0.117 0.000 2.305 31 K HA 0.302 4.622 4.320 0.000 0.000 0.268 31 K C 0.654 177.338 176.600 0.141 0.000 1.034 31 K CA -0.821 55.520 56.287 0.090 0.000 0.879 31 K CB 1.127 33.659 32.500 0.052 0.000 1.506 31 K HN 0.530 nan 8.250 nan 0.000 0.425 32 E N 1.425 121.678 120.200 0.088 0.000 2.048 32 E HA -0.283 4.067 4.350 0.000 0.000 0.202 32 E C 1.276 177.921 176.600 0.074 0.000 1.021 32 E CA 2.366 58.824 56.400 0.096 0.000 0.825 32 E CB -0.147 29.576 29.700 0.037 0.000 0.756 32 E HN 0.621 nan 8.360 nan 0.000 0.454 33 D N -0.231 120.164 120.400 -0.008 0.000 2.117 33 D HA -0.047 4.593 4.640 0.000 0.000 0.197 33 D C 1.091 177.244 176.300 -0.245 0.000 0.987 33 D CA 1.691 55.639 54.000 -0.087 0.000 0.829 33 D CB -0.154 40.616 40.800 -0.049 0.000 0.961 33 D HN 0.270 nan 8.370 nan 0.000 0.460 34 G N -0.828 107.837 108.800 -0.225 0.000 2.393 34 G HA2 0.426 4.386 3.960 0.000 0.000 0.264 34 G HA3 0.426 4.386 3.960 0.000 0.000 0.264 34 G C -1.662 173.184 174.900 -0.089 0.000 1.221 34 G CA -0.634 44.252 45.100 -0.357 0.000 0.912 34 G HN 0.114 nan 8.290 nan 0.000 0.483 35 I N 1.191 121.751 120.570 -0.017 0.000 2.404 35 I HA 0.606 4.777 4.170 0.000 0.000 0.293 35 I C -0.540 175.587 176.117 0.016 0.000 0.992 35 I CA -0.710 60.644 61.300 0.089 0.000 1.149 35 I CB 1.889 40.032 38.000 0.238 0.000 1.315 35 I HN 0.491 nan 8.210 nan 0.000 0.446 36 I N 5.655 126.224 120.570 -0.001 0.000 2.608 36 I HA 0.846 5.016 4.170 0.000 0.000 0.295 36 I C -1.140 174.913 176.117 -0.107 0.000 1.049 36 I CA -0.346 60.914 61.300 -0.067 0.000 1.063 36 I CB 1.792 39.782 38.000 -0.017 0.000 1.248 36 I HN 0.728 nan 8.210 nan 0.000 0.424 37 A N 7.028 129.730 122.820 -0.196 0.000 2.512 37 A HA 0.552 4.872 4.320 0.000 0.000 0.294 37 A C -1.514 175.941 177.584 -0.215 0.000 1.054 37 A CA -0.608 51.277 52.037 -0.253 0.000 0.756 37 A CB 1.512 20.109 19.000 -0.672 0.000 1.293 37 A HN 0.714 nan 8.150 nan 0.000 0.395 38 Q N 1.393 121.134 119.800 -0.099 0.000 2.377 38 Q HA 0.895 5.235 4.340 0.000 0.000 0.271 38 Q C -0.688 175.282 176.000 -0.049 0.000 1.077 38 Q CA -0.727 55.007 55.803 -0.116 0.000 0.820 38 Q CB 2.507 31.156 28.738 -0.148 0.000 1.347 38 Q HN 1.830 nan 8.270 nan 0.000 0.444 39 A N 1.894 124.685 122.820 -0.049 0.000 2.517 39 A HA 0.575 4.895 4.320 0.000 0.000 0.297 39 A C -1.085 176.514 177.584 0.025 0.000 1.050 39 A CA -0.661 51.393 52.037 0.029 0.000 0.694 39 A CB 1.832 20.899 19.000 0.111 0.000 1.277 39 A HN 0.524 nan 8.150 nan 0.000 0.400 40 V N 1.766 121.699 119.914 0.033 0.000 2.785 40 V HA 0.242 4.362 4.120 0.000 0.000 0.300 40 V C 0.640 176.776 176.094 0.070 0.000 1.062 40 V CA -0.257 62.063 62.300 0.034 0.000 1.029 40 V CB 1.480 33.314 31.823 0.018 0.000 1.024 40 V HN 1.008 nan 8.190 nan 0.000 0.477 41 D N 1.691 122.135 120.400 0.074 0.000 2.361 41 D HA -0.010 4.630 4.640 0.000 0.000 0.239 41 D C 0.816 177.171 176.300 0.091 0.000 1.200 41 D CA -0.019 54.043 54.000 0.103 0.000 0.915 41 D CB 0.986 41.845 40.800 0.098 0.000 1.170 41 D HN 0.612 nan 8.370 nan 0.000 0.444 42 D N -0.534 119.930 120.400 0.107 0.000 2.183 42 D HA -0.121 4.520 4.640 0.000 0.000 0.203 42 D C 1.576 177.930 176.300 0.089 0.000 0.969 42 D CA 1.223 55.278 54.000 0.091 0.000 0.842 42 D CB -0.004 40.850 40.800 0.090 0.000 0.957 42 D HN 0.349 nan 8.370 nan 0.000 0.484 43 S N -0.577 115.191 115.700 0.114 0.000 2.593 43 S HA 0.081 4.551 4.470 0.000 0.000 0.217 43 S C 0.698 175.333 174.600 0.059 0.000 0.966 43 S CA -0.263 58.004 58.200 0.111 0.000 0.914 43 S CB -0.112 63.208 63.200 0.200 0.000 0.776 43 S HN 0.226 nan 8.310 nan 0.000 0.523 44 R N -0.616 119.910 120.500 0.042 0.000 3.525 44 R HA -0.115 4.225 4.340 0.000 0.000 0.276 44 R C -0.035 176.248 176.300 -0.028 0.000 1.116 44 R CA 0.621 56.730 56.100 0.016 0.000 0.745 44 R CB -2.460 27.856 30.300 0.026 0.000 1.185 44 R HN 0.439 nan 8.270 nan 0.000 0.454 45 V N -0.786 119.068 119.914 -0.099 0.000 3.359 45 V HA 0.140 4.260 4.120 0.000 0.000 0.245 45 V C 0.345 176.323 176.094 -0.194 0.000 1.247 45 V CA 0.673 62.836 62.300 -0.228 0.000 1.145 45 V CB 0.521 31.999 31.823 -0.575 0.000 0.906 45 V HN 0.257 nan 8.190 nan 0.000 0.464 46 L N 1.203 122.352 121.223 -0.123 0.000 2.333 46 L HA 0.694 5.034 4.340 0.000 0.000 0.280 46 L C -0.938 175.985 176.870 0.088 0.000 1.004 46 L CA -0.538 54.315 54.840 0.022 0.000 0.820 46 L CB 1.608 43.722 42.059 0.090 0.000 1.247 46 L HN 0.138 nan 8.230 nan 0.000 0.416 47 L N 6.115 127.420 121.223 0.136 0.000 2.295 47 L HA 0.723 5.063 4.340 0.000 0.000 0.285 47 L C -1.166 175.760 176.870 0.094 0.000 1.035 47 L CA -0.174 54.708 54.840 0.069 0.000 0.806 47 L CB 1.736 43.777 42.059 -0.029 0.000 1.214 47 L HN 0.432 nan 8.230 nan 0.000 0.426 48 V N 4.174 124.063 119.914 -0.042 0.000 2.448 48 V HA 0.605 4.726 4.120 0.000 0.000 0.295 48 V C -0.167 175.775 176.094 -0.253 0.000 1.025 48 V CA -0.396 61.762 62.300 -0.237 0.000 0.859 48 V CB 1.460 33.079 31.823 -0.340 0.000 0.988 48 V HN 0.844 nan 8.190 nan 0.000 0.431 49 S N 4.598 120.172 115.700 -0.210 0.000 2.532 49 S HA 0.809 5.279 4.470 0.000 0.000 0.299 49 S C -1.064 173.451 174.600 -0.141 0.000 1.105 49 S CA -0.421 57.711 58.200 -0.114 0.000 1.018 49 S CB 1.353 64.611 63.200 0.097 0.000 1.021 49 S HN 0.600 nan 8.310 nan 0.000 0.483 50 L N 3.425 124.493 121.223 -0.259 0.000 2.286 50 L HA 0.803 5.144 4.340 0.000 0.000 0.265 50 L C -0.788 175.847 176.870 -0.393 0.000 1.012 50 L CA -0.191 54.456 54.840 -0.320 0.000 0.818 50 L CB 1.876 43.710 42.059 -0.375 0.000 1.337 50 L HN 0.802 nan 8.230 nan 0.000 0.438 51 E N 2.883 122.774 120.200 -0.515 0.000 2.454 51 E HA 0.308 4.658 4.350 0.000 0.000 0.315 51 E C -1.966 174.438 176.600 -0.327 0.000 0.907 51 E CA -0.451 55.622 56.400 -0.545 0.000 0.797 51 E CB 0.967 29.990 29.700 -1.127 0.000 1.396 51 E HN 0.477 nan 8.360 nan 0.000 0.389 52 I N 3.554 124.054 120.570 -0.117 0.000 2.354 52 I HA 0.357 4.527 4.170 0.000 0.000 0.286 52 I C 0.868 176.981 176.117 -0.007 0.000 1.007 52 I CA -0.278 61.026 61.300 0.006 0.000 1.167 52 I CB 0.750 38.864 38.000 0.192 0.000 1.320 52 I HN 0.569 nan 8.210 nan 0.000 0.458 53 G N 4.027 112.804 108.800 -0.038 0.000 2.467 53 G HA2 0.282 4.242 3.960 0.000 0.000 0.257 53 G HA3 0.282 4.242 3.960 0.000 0.000 0.257 53 G C 0.923 175.804 174.900 -0.031 0.000 1.227 53 G CA -0.465 44.602 45.100 -0.056 0.000 0.835 53 G HN 0.470 nan 8.290 nan 0.000 0.556 54 V N 0.666 120.493 119.914 -0.146 0.000 3.284 54 V HA -0.078 4.042 4.120 0.000 0.000 0.273 54 V C 2.020 178.137 176.094 0.039 0.000 1.178 54 V CA 2.130 64.320 62.300 -0.182 0.000 1.177 54 V CB -0.266 31.396 31.823 -0.267 0.000 0.793 54 V HN 0.749 nan 8.190 nan 0.000 0.536 55 E N -0.101 120.108 120.200 0.015 0.000 2.465 55 E HA 0.269 4.620 4.350 0.000 0.000 0.191 55 E C 1.463 178.054 176.600 -0.016 0.000 1.053 55 E CA 0.729 57.138 56.400 0.016 0.000 0.869 55 E CB 0.020 29.722 29.700 0.003 0.000 0.977 55 E HN 0.637 nan 8.360 nan 0.000 0.483 56 A N -0.395 122.369 122.820 -0.095 0.000 2.348 56 A HA 0.273 4.593 4.320 0.000 0.000 0.224 56 A C -0.206 177.081 177.584 -0.495 0.000 1.227 56 A CA -0.250 51.609 52.037 -0.296 0.000 0.885 56 A CB 0.041 18.797 19.000 -0.407 0.000 0.933 56 A HN 0.123 nan 8.150 nan 0.000 0.506 57 F N -0.489 119.414 119.950 -0.079 0.000 2.458 57 F HA 0.376 4.903 4.527 0.000 0.000 0.336 57 F C 1.248 177.029 175.800 -0.033 0.000 1.114 57 F CA -0.785 57.157 58.000 -0.097 0.000 0.987 57 F CB 1.615 40.537 39.000 -0.130 0.000 1.130 57 F HN 0.195 nan 8.300 nan 0.000 0.458 58 Q N 1.453 121.334 119.800 0.136 0.000 2.439 58 Q HA -0.101 4.240 4.340 0.000 0.000 0.211 58 Q C -0.290 175.763 176.000 0.088 0.000 0.978 58 Q CA 1.358 57.214 55.803 0.089 0.000 0.897 58 Q CB 0.294 29.072 28.738 0.068 0.000 0.956 58 Q HN 0.769 nan 8.270 nan 0.000 0.483 59 E N -1.075 119.200 120.200 0.124 0.000 2.537 59 E HA 0.125 4.475 4.350 0.000 0.000 0.301 59 E C -2.274 174.361 176.600 0.059 0.000 0.990 59 E CA -0.609 55.834 56.400 0.071 0.000 0.828 59 E CB 0.802 30.510 29.700 0.014 0.000 1.243 59 E HN 0.220 nan 8.360 nan 0.000 0.414 60 Y N 5.005 125.219 120.300 -0.144 0.000 2.331 60 Y HA 0.493 5.043 4.550 0.000 0.000 0.326 60 Y C -0.062 175.692 175.900 -0.243 0.000 1.020 60 Y CA -0.442 57.459 58.100 -0.330 0.000 1.136 60 Y CB 1.241 39.422 38.460 -0.465 0.000 1.157 60 Y HN 0.605 nan 8.280 nan 0.000 0.444 61 R N 2.324 122.433 120.500 -0.651 0.000 1.799 61 R HA 0.254 4.594 4.340 0.000 0.000 0.150 61 R C -0.159 175.786 176.300 -0.591 0.000 1.953 61 R CA 0.464 56.290 56.100 -0.456 0.000 1.598 61 R CB -0.304 29.797 30.300 -0.332 0.000 1.119 61 R HN 0.764 nan 8.270 nan 0.000 0.479 62 C N 2.883 121.846 119.300 -0.562 0.000 2.592 62 C HA -0.106 4.354 4.460 0.000 0.000 0.271 62 C C 0.721 175.579 174.990 -0.219 0.000 0.964 62 C CA -0.330 58.444 59.018 -0.407 0.000 2.771 62 C CB -1.741 25.695 27.740 -0.506 0.000 1.632 62 C HN 0.719 nan 8.230 nan 0.000 0.394 63 D N 2.544 122.827 120.400 -0.195 0.000 2.087 63 D HA 0.020 4.660 4.640 0.000 0.000 0.210 63 D C 1.096 177.263 176.300 -0.220 0.000 0.973 63 D CA 1.424 55.287 54.000 -0.227 0.000 0.882 63 D CB -0.241 40.399 40.800 -0.265 0.000 1.019 63 D HN 0.803 nan 8.370 nan 0.000 0.450 64 H N 0.185 119.223 119.070 -0.053 0.000 2.508 64 H HA 0.336 4.892 4.556 0.000 0.000 0.358 64 H C -1.847 173.462 175.328 -0.031 0.000 1.212 64 H CA -1.599 54.428 56.048 -0.036 0.000 1.356 64 H CB 0.182 29.925 29.762 -0.032 0.000 1.525 64 H HN -0.096 nan 8.280 nan 0.000 0.578 65 P HA 0.080 nan 4.420 nan 0.000 0.276 65 P C -0.835 176.492 177.300 0.046 0.000 1.253 65 P CA 0.052 63.191 63.100 0.065 0.000 0.766 65 P CB 0.756 32.483 31.700 0.045 0.000 0.845 66 V N 3.893 123.831 119.914 0.040 0.000 2.789 66 V HA 0.465 4.585 4.120 0.000 0.000 0.311 66 V C -0.615 175.511 176.094 0.053 0.000 1.073 66 V CA -0.349 61.972 62.300 0.035 0.000 0.921 66 V CB 2.502 34.340 31.823 0.025 0.000 1.009 66 V HN 0.404 nan 8.190 nan 0.000 0.426 67 T N 7.807 122.392 114.554 0.050 0.000 2.744 67 T HA 0.489 4.839 4.350 0.000 0.000 0.291 67 T C -0.426 174.332 174.700 0.096 0.000 0.957 67 T CA -0.269 61.878 62.100 0.078 0.000 1.002 67 T CB 0.614 69.514 68.868 0.054 0.000 0.919 67 T HN 0.406 nan 8.240 nan 0.000 0.468 68 L N 4.341 125.655 121.223 0.152 0.000 2.371 68 L HA 0.396 4.737 4.340 0.000 0.000 0.262 68 L C 1.118 178.093 176.870 0.175 0.000 1.054 68 L CA -0.200 54.720 54.840 0.134 0.000 0.924 68 L CB 0.219 42.346 42.059 0.113 0.000 1.295 68 L HN 0.765 nan 8.230 nan 0.000 0.441 72 L N 1.900 123.100 121.223 -0.037 0.000 2.187 72 L HA -0.105 4.235 4.340 0.000 0.000 0.213 72 L C 1.939 178.738 176.870 -0.120 0.000 1.100 72 L CA 1.529 56.301 54.840 -0.113 0.000 0.765 72 L CB -0.543 41.414 42.059 -0.171 0.000 0.904 72 L HN 0.493 nan 8.230 nan 0.000 0.437 73 T N -1.240 113.267 114.554 -0.077 0.000 2.812 73 T HA -0.103 4.247 4.350 0.000 0.000 0.264 73 T C 2.172 176.830 174.700 -0.070 0.000 1.042 73 T CA 1.443 63.500 62.100 -0.072 0.000 1.140 73 T CB 0.039 68.879 68.868 -0.046 0.000 0.870 73 T HN 0.285 nan 8.240 nan 0.000 0.445 74 S N 1.706 117.373 115.700 -0.055 0.000 2.338 74 S HA -0.021 4.449 4.470 0.000 0.000 0.218 74 S C 1.971 176.531 174.600 -0.067 0.000 1.032 74 S CA 0.735 58.907 58.200 -0.046 0.000 0.999 74 S CB -0.654 62.532 63.200 -0.023 0.000 0.905 74 S HN 0.299 nan 8.310 nan 0.000 0.439 75 L N 1.912 123.087 121.223 -0.079 0.000 2.089 75 L HA -0.101 4.240 4.340 0.000 0.000 0.213 75 L C 2.255 179.039 176.870 -0.143 0.000 1.079 75 L CA 1.873 56.650 54.840 -0.105 0.000 0.758 75 L CB -1.019 40.949 42.059 -0.152 0.000 0.891 75 L HN 0.274 nan 8.230 nan 0.000 0.433 76 S N -1.156 114.450 115.700 -0.156 0.000 2.383 76 S HA -0.153 4.317 4.470 0.000 0.000 0.227 76 S C 1.974 176.487 174.600 -0.144 0.000 1.026 76 S CA 1.155 59.254 58.200 -0.168 0.000 0.981 76 S CB -0.156 62.947 63.200 -0.161 0.000 0.818 76 S HN 0.577 nan 8.310 nan 0.000 0.472 77 K N 0.627 120.953 120.400 -0.123 0.000 2.057 77 K HA -0.014 4.307 4.320 0.000 0.000 0.207 77 K C 1.989 178.481 176.600 -0.179 0.000 1.049 77 K CA 1.451 57.663 56.287 -0.124 0.000 0.931 77 K CB -0.302 32.144 32.500 -0.090 0.000 0.714 77 K HN 0.414 nan 8.250 nan 0.000 0.440 78 I N 1.394 121.857 120.570 -0.178 0.000 2.113 78 I HA -0.296 3.874 4.170 0.000 0.000 0.238 78 I C 2.285 178.218 176.117 -0.306 0.000 1.070 78 I CA 1.295 62.423 61.300 -0.286 0.000 1.332 78 I CB -0.412 37.506 38.000 -0.136 0.000 1.044 78 I HN 0.122 nan 8.210 nan 0.000 0.402 79 L N 0.471 121.623 121.223 -0.118 0.000 2.189 79 L HA -0.256 4.084 4.340 0.000 0.000 0.214 79 L C 2.696 179.474 176.870 -0.153 0.000 1.097 79 L CA 1.259 56.093 54.840 -0.010 0.000 0.764 79 L CB -0.777 41.251 42.059 -0.052 0.000 0.900 79 L HN 0.327 nan 8.230 nan 0.000 0.436 80 R N -0.227 120.152 120.500 -0.203 0.000 2.200 80 R HA -0.170 4.170 4.340 0.000 0.000 0.234 80 R C 2.267 178.407 176.300 -0.268 0.000 1.127 80 R CA 1.522 57.505 56.100 -0.194 0.000 0.989 80 R CB -0.309 29.893 30.300 -0.163 0.000 0.869 80 R HN 0.415 nan 8.270 nan 0.000 0.459 81 C N 0.371 119.405 119.300 -0.444 0.000 2.455 81 C HA 0.054 4.514 4.460 0.000 0.000 0.281 81 C C 1.752 176.406 174.990 -0.559 0.000 1.237 81 C CA 0.430 59.123 59.018 -0.542 0.000 1.726 81 C CB -1.533 25.659 27.740 -0.915 0.000 2.068 81 C HN 0.670 nan 8.230 nan 0.000 0.466 82 G N 2.260 110.446 108.800 -1.023 0.000 2.238 82 G HA2 0.113 4.073 3.960 0.000 0.000 0.234 82 G HA3 0.113 4.073 3.960 0.000 0.000 0.234 82 G C -0.056 174.755 174.900 -0.148 0.000 1.181 82 G CA 0.161 44.851 45.100 -0.684 0.000 0.871 82 G HN 0.593 nan 8.290 nan 0.000 0.490 83 N N 1.202 119.891 118.700 -0.019 0.000 2.593 83 N HA 0.144 4.884 4.740 0.000 0.000 0.304 83 N C 1.432 176.980 175.510 0.064 0.000 1.296 83 N CA -0.845 52.213 53.050 0.012 0.000 0.950 83 N CB 0.460 38.956 38.487 0.014 0.000 1.127 83 N HN 0.487 nan 8.380 nan 0.000 0.587 84 N N 0.912 119.640 118.700 0.045 0.000 2.009 84 N HA -0.102 4.638 4.740 0.000 0.000 0.195 84 N C 0.203 175.756 175.510 0.072 0.000 1.076 84 N CA 1.334 54.415 53.050 0.051 0.000 0.863 84 N CB -1.086 37.421 38.487 0.033 0.000 1.062 84 N HN 0.443 nan 8.380 nan 0.000 0.425 85 T N 3.127 117.719 114.554 0.063 0.000 4.216 85 T HA 0.073 4.423 4.350 0.000 0.000 0.221 85 T C -0.582 174.176 174.700 0.097 0.000 0.939 85 T CA 0.598 62.739 62.100 0.069 0.000 1.218 85 T CB -0.639 68.261 68.868 0.054 0.000 1.266 85 T HN 0.139 nan 8.240 nan 0.000 0.917 86 D N 1.506 121.981 120.400 0.125 0.000 2.947 86 D HA 0.209 4.849 4.640 0.000 0.000 0.224 86 D C -0.130 176.260 176.300 0.149 0.000 1.230 86 D CA -0.485 53.621 54.000 0.176 0.000 0.871 86 D CB 2.097 43.078 40.800 0.302 0.000 1.671 86 D HN 0.338 nan 8.370 nan 0.000 0.507 87 T N -0.166 114.456 114.554 0.113 0.000 3.029 87 T HA 0.349 4.699 4.350 0.000 0.000 0.346 87 T C 0.188 174.889 174.700 0.001 0.000 1.211 87 T CA -0.765 61.379 62.100 0.074 0.000 1.009 87 T CB 0.119 69.025 68.868 0.062 0.000 1.084 87 T HN 0.120 nan 8.240 nan 0.000 0.536 88 L N 4.041 125.236 121.223 -0.046 0.000 2.513 88 L HA 0.372 4.712 4.340 0.000 0.000 0.272 88 L C -0.133 176.715 176.870 -0.038 0.000 1.187 88 L CA 0.935 55.617 54.840 -0.264 0.000 0.895 88 L CB 0.172 42.099 42.059 -0.219 0.000 1.147 88 L HN 0.727 nan 8.230 nan 0.000 0.483 89 T N 6.479 120.963 114.554 -0.118 0.000 2.815 89 T HA 0.423 4.773 4.350 0.000 0.000 0.289 89 T C -0.451 174.215 174.700 -0.057 0.000 1.000 89 T CA -0.498 61.569 62.100 -0.055 0.000 0.958 89 T CB 0.922 69.757 68.868 -0.055 0.000 0.944 89 T HN 0.330 nan 8.240 nan 0.000 0.442 90 L N 4.270 125.457 121.223 -0.061 0.000 2.380 90 L HA 0.538 4.878 4.340 0.000 0.000 0.273 90 L C -0.350 176.461 176.870 -0.098 0.000 1.138 90 L CA 0.031 54.836 54.840 -0.058 0.000 0.832 90 L CB 0.279 42.280 42.059 -0.097 0.000 1.124 90 L HN 0.604 nan 8.230 nan 0.000 0.454 91 I N 3.379 123.914 120.570 -0.058 0.000 2.571 91 I HA 0.665 4.835 4.170 0.000 0.000 0.289 91 I C -0.675 175.414 176.117 -0.046 0.000 1.115 91 I CA -0.618 60.641 61.300 -0.068 0.000 1.045 91 I CB 1.988 39.961 38.000 -0.045 0.000 1.238 91 I HN 0.634 nan 8.210 nan 0.000 0.424 92 A N 5.162 127.945 122.820 -0.062 0.000 2.427 92 A HA 0.626 4.946 4.320 0.000 0.000 0.298 92 A C -0.851 176.709 177.584 -0.039 0.000 1.036 92 A CA -0.757 51.257 52.037 -0.038 0.000 0.701 92 A CB 1.236 20.216 19.000 -0.034 0.000 1.250 92 A HN 0.681 nan 8.150 nan 0.000 0.412 93 D N 1.066 121.453 120.400 -0.022 0.000 2.315 93 D HA 0.107 4.747 4.640 0.000 0.000 0.275 93 D C -0.372 175.922 176.300 -0.011 0.000 1.218 93 D CA -0.280 53.709 54.000 -0.019 0.000 1.040 93 D CB 0.254 41.047 40.800 -0.011 0.000 1.123 93 D HN 0.569 nan 8.370 nan 0.000 0.541 94 N N 0.218 118.916 118.700 -0.004 0.000 2.455 94 N HA 0.075 4.815 4.740 0.000 0.000 0.280 94 N C -0.372 175.138 175.510 -0.001 0.000 1.055 94 N CA 0.183 53.234 53.050 0.002 0.000 0.961 94 N CB 1.021 39.512 38.487 0.006 0.000 1.121 94 N HN 0.261 nan 8.380 nan 0.000 0.476 95 T N 0.612 115.165 114.554 -0.001 0.000 3.720 95 T HA -0.117 4.233 4.350 0.000 0.000 0.381 95 T C -2.279 172.423 174.700 0.003 0.000 0.763 95 T CA -0.261 61.838 62.100 -0.001 0.000 1.957 95 T CB -1.529 67.334 68.868 -0.007 0.000 1.767 95 T HN 0.522 nan 8.240 nan 0.000 0.743 96 P HA 0.183 nan 4.420 nan 0.000 0.269 96 P C 0.657 177.965 177.300 0.013 0.000 1.211 96 P CA -0.033 63.072 63.100 0.009 0.000 0.781 96 P CB 0.469 32.175 31.700 0.010 0.000 0.877 97 D N -1.365 119.043 120.400 0.014 0.000 2.489 97 D HA 0.154 4.794 4.640 0.000 0.000 0.231 97 D C 0.597 176.909 176.300 0.020 0.000 1.114 97 D CA 0.571 54.581 54.000 0.016 0.000 0.842 97 D CB 0.656 41.464 40.800 0.013 0.000 1.133 97 D HN 0.209 nan 8.370 nan 0.000 0.506 98 S N -0.953 114.759 115.700 0.020 0.000 3.121 98 S HA 0.762 5.232 4.470 0.000 0.000 0.324 98 S C -1.963 172.651 174.600 0.024 0.000 1.192 98 S CA -0.510 57.705 58.200 0.025 0.000 0.937 98 S CB 1.034 64.250 63.200 0.027 0.000 1.336 98 S HN -0.036 nan 8.310 nan 0.000 0.664 99 I N 0.901 121.491 120.570 0.033 0.000 2.771 99 I HA 0.522 4.693 4.170 0.000 0.000 0.291 99 I C -2.051 174.098 176.117 0.055 0.000 1.527 99 I CA -0.310 61.010 61.300 0.033 0.000 1.024 99 I CB 1.478 39.497 38.000 0.032 0.000 1.388 99 I HN 0.680 nan 8.210 nan 0.000 0.447 100 I N 6.883 127.481 120.570 0.047 0.000 2.525 100 I HA 0.471 4.641 4.170 0.000 0.000 0.301 100 I C -1.167 175.002 176.117 0.086 0.000 0.992 100 I CA -0.907 60.436 61.300 0.072 0.000 1.162 100 I CB 1.611 39.637 38.000 0.043 0.000 1.332 100 I HN 0.329 nan 8.210 nan 0.000 0.458 101 L N 6.380 127.695 121.223 0.154 0.000 2.388 101 L HA 0.346 4.686 4.340 0.000 0.000 0.267 101 L C -0.725 176.231 176.870 0.142 0.000 0.995 101 L CA -0.227 54.689 54.840 0.127 0.000 0.864 101 L CB 1.371 43.578 42.059 0.246 0.000 1.216 101 L HN 0.364 nan 8.230 nan 0.000 0.430 102 L N 3.880 125.096 121.223 -0.010 0.000 2.260 102 L HA 0.481 4.821 4.340 0.000 0.000 0.289 102 L C -0.975 175.847 176.870 -0.080 0.000 1.057 102 L CA 0.336 55.197 54.840 0.035 0.000 0.811 102 L CB 0.070 42.138 42.059 0.016 0.000 1.184 102 L HN 0.266 nan 8.230 nan 0.000 0.429 103 F N 4.360 124.404 119.950 0.157 0.000 2.329 103 F HA 0.395 4.923 4.527 0.000 0.000 0.362 103 F C 0.770 176.630 175.800 0.100 0.000 1.113 103 F CA -0.469 57.617 58.000 0.143 0.000 1.212 103 F CB 0.221 39.329 39.000 0.180 0.000 1.509 103 F HN 0.538 nan 8.300 nan 0.000 0.546 104 E N 0.992 121.295 120.200 0.171 0.000 2.322 104 E HA 0.264 4.614 4.350 0.000 0.000 0.257 104 E C -0.758 175.916 176.600 0.123 0.000 1.155 104 E CA -0.746 55.727 56.400 0.123 0.000 0.936 104 E CB 1.090 30.833 29.700 0.071 0.000 1.130 104 E HN 0.347 nan 8.360 nan 0.000 0.465 105 D N -1.025 119.429 120.400 0.090 0.000 2.645 105 D HA 0.127 4.767 4.640 0.000 0.000 0.228 105 D C 0.369 176.703 176.300 0.056 0.000 1.148 105 D CA -0.400 53.648 54.000 0.079 0.000 0.860 105 D CB 2.008 42.853 40.800 0.075 0.000 1.548 105 D HN 0.280 nan 8.370 nan 0.000 0.460 106 T N 1.064 115.649 114.554 0.050 0.000 2.565 106 T HA -0.160 4.190 4.350 0.000 0.000 0.265 106 T C 0.598 175.318 174.700 0.034 0.000 1.082 106 T CA 1.093 63.216 62.100 0.039 0.000 1.173 106 T CB -0.094 68.795 68.868 0.035 0.000 0.864 106 T HN 0.232 nan 8.240 nan 0.000 0.425 107 K N 2.838 123.258 120.400 0.033 0.000 2.245 107 K HA 0.111 4.431 4.320 0.000 0.000 0.281 107 K C 0.605 177.223 176.600 0.030 0.000 1.079 107 K CA 0.190 56.494 56.287 0.028 0.000 1.000 107 K CB 0.176 32.691 32.500 0.026 0.000 1.038 107 K HN 0.434 nan 8.250 nan 0.000 0.430 108 K N 1.465 121.881 120.400 0.026 0.000 2.732 108 K HA -0.124 4.196 4.320 0.000 0.000 0.206 108 K C -0.178 176.436 176.600 0.023 0.000 0.992 108 K CA 0.603 56.906 56.287 0.026 0.000 1.035 108 K CB 0.017 32.529 32.500 0.020 0.000 0.843 108 K HN 0.371 nan 8.250 nan 0.000 0.488 109 D N 0.134 120.548 120.400 0.023 0.000 2.349 109 D HA 0.056 4.697 4.640 0.000 0.000 0.214 109 D C -0.348 175.966 176.300 0.023 0.000 1.063 109 D CA 0.297 54.309 54.000 0.020 0.000 0.847 109 D CB 0.464 41.274 40.800 0.017 0.000 0.933 109 D HN -0.002 nan 8.370 nan 0.000 0.513 110 R N 0.562 121.081 120.500 0.032 0.000 2.518 110 R HA 0.487 4.827 4.340 0.000 0.000 0.296 110 R C -1.361 174.972 176.300 0.055 0.000 1.080 110 R CA -0.670 55.453 56.100 0.039 0.000 0.922 110 R CB 1.522 31.848 30.300 0.043 0.000 1.184 110 R HN -0.091 nan 8.270 nan 0.000 0.445 111 I N 1.800 122.399 120.570 0.049 0.000 2.498 111 I HA 0.561 4.732 4.170 0.000 0.000 0.290 111 I C -0.530 175.622 176.117 0.059 0.000 1.032 111 I CA -0.532 60.806 61.300 0.064 0.000 1.073 111 I CB 2.303 40.327 38.000 0.040 0.000 1.251 111 I HN 0.637 nan 8.210 nan 0.000 0.426 112 A N 5.104 127.995 122.820 0.118 0.000 2.457 112 A HA 0.728 5.048 4.320 0.000 0.000 0.283 112 A C -0.761 176.910 177.584 0.146 0.000 1.166 112 A CA -0.557 51.527 52.037 0.079 0.000 0.740 112 A CB 0.648 19.744 19.000 0.162 0.000 1.181 112 A HN 0.739 nan 8.150 nan 0.000 0.446 113 E N 1.904 122.061 120.200 -0.072 0.000 2.187 113 E HA 0.695 5.045 4.350 0.000 0.000 0.268 113 E C -1.728 174.745 176.600 -0.212 0.000 0.896 113 E CA -0.615 55.796 56.400 0.018 0.000 0.766 113 E CB 1.434 31.147 29.700 0.022 0.000 1.142 113 E HN 0.502 nan 8.360 nan 0.000 0.408 114 Y N 1.015 121.413 120.300 0.164 0.000 2.429 114 Y HA 0.416 4.966 4.550 0.000 0.000 0.342 114 Y C 0.235 176.190 175.900 0.092 0.000 1.004 114 Y CA -1.036 57.135 58.100 0.119 0.000 1.075 114 Y CB 2.460 41.006 38.460 0.143 0.000 1.214 114 Y HN 0.596 nan 8.280 nan 0.000 0.455 115 S N 3.276 119.090 115.700 0.190 0.000 2.509 115 S HA 0.718 5.188 4.470 0.000 0.000 0.297 115 S C -1.371 173.301 174.600 0.120 0.000 1.118 115 S CA -0.619 57.654 58.200 0.121 0.000 1.074 115 S CB 0.553 63.794 63.200 0.067 0.000 1.038 115 S HN 0.695 nan 8.310 nan 0.000 0.498 116 L N 4.707 125.983 121.223 0.089 0.000 2.406 116 L HA 0.533 4.873 4.340 0.000 0.000 0.270 116 L C -0.786 176.110 176.870 0.043 0.000 0.982 116 L CA -0.628 54.252 54.840 0.066 0.000 0.843 116 L CB 1.262 43.359 42.059 0.063 0.000 1.225 116 L HN 0.688 nan 8.230 nan 0.000 0.412 117 K N 5.336 125.758 120.400 0.036 0.000 2.447 117 K HA 0.216 4.536 4.320 0.000 0.000 0.281 117 K C -0.285 176.330 176.600 0.026 0.000 1.031 117 K CA -0.036 56.268 56.287 0.029 0.000 1.019 117 K CB 0.614 33.129 32.500 0.026 0.000 0.918 117 K HN 0.526 nan 8.250 nan 0.000 0.476 121 I N 2.366 122.972 120.570 0.061 0.000 2.362 121 I HA 0.270 4.440 4.170 0.000 0.000 0.289 121 I C 0.005 176.161 176.117 0.064 0.000 0.994 121 I CA -0.718 60.623 61.300 0.069 0.000 1.158 121 I CB 1.762 39.818 38.000 0.093 0.000 1.315 121 I HN 0.095 nan 8.210 nan 0.000 0.451 122 D N 7.092 127.526 120.400 0.058 0.000 2.639 122 D HA 0.245 4.886 4.640 0.000 0.000 0.233 122 D C 0.338 176.679 176.300 0.067 0.000 1.161 122 D CA -0.053 53.979 54.000 0.054 0.000 1.003 122 D CB 1.123 41.949 40.800 0.044 0.000 1.034 122 D HN 0.554 nan 8.370 nan 0.000 0.514 123 A N 1.699 124.570 122.820 0.084 0.000 2.522 123 A HA -0.032 4.288 4.320 0.000 0.000 0.256 123 A C 0.685 178.343 177.584 0.124 0.000 1.086 123 A CA -0.159 51.943 52.037 0.109 0.000 0.763 123 A CB 0.314 19.399 19.000 0.142 0.000 1.024 123 A HN 0.251 nan 8.150 nan 0.000 0.502 124 D N 3.458 123.918 120.400 0.099 0.000 2.498 124 D HA 0.049 4.689 4.640 0.000 0.000 0.229 124 D C -0.624 175.742 176.300 0.109 0.000 1.188 124 D CA -0.110 53.944 54.000 0.090 0.000 1.028 124 D CB -0.311 40.519 40.800 0.050 0.000 1.087 124 D HN 0.348 nan 8.370 nan 0.000 0.510 125 F N 3.767 123.713 119.950 -0.007 0.000 2.571 125 F HA 0.073 4.600 4.527 0.000 0.000 0.390 125 F C -0.120 175.661 175.800 -0.031 0.000 1.043 125 F CA 0.004 57.993 58.000 -0.019 0.000 1.164 125 F CB 0.292 39.284 39.000 -0.013 0.000 1.049 125 F HN 0.214 nan 8.300 nan 0.000 0.552 126 L N 6.210 127.116 121.223 -0.528 0.000 2.375 126 L HA 0.374 4.715 4.340 0.000 0.000 0.268 126 L C 0.080 176.615 176.870 -0.558 0.000 1.058 126 L CA -1.014 53.578 54.840 -0.413 0.000 0.803 126 L CB 1.174 43.033 42.059 -0.333 0.000 1.212 126 L HN 0.422 nan 8.230 nan 0.000 0.451 127 K N 2.714 122.934 120.400 -0.300 0.000 2.229 127 K HA 0.354 4.674 4.320 0.000 0.000 0.247 127 K C -0.970 175.501 176.600 -0.214 0.000 1.117 127 K CA -0.517 55.638 56.287 -0.221 0.000 1.036 127 K CB 0.237 32.683 32.500 -0.091 0.000 1.654 127 K HN 0.279 nan 8.250 nan 0.000 0.405 128 I N 2.497 122.896 120.570 -0.284 0.000 2.533 128 I HA -0.021 4.149 4.170 0.000 0.000 0.284 128 I C 0.259 176.306 176.117 -0.117 0.000 1.109 128 I CA 0.459 61.599 61.300 -0.267 0.000 1.412 128 I CB 0.350 38.126 38.000 -0.374 0.000 1.396 128 I HN 0.371 nan 8.210 nan 0.000 0.543 129 E N 5.521 125.681 120.200 -0.066 0.000 2.234 129 E HA 0.311 4.662 4.350 0.000 0.000 0.266 129 E C -0.977 175.631 176.600 0.013 0.000 0.877 129 E CA -0.854 55.533 56.400 -0.021 0.000 0.758 129 E CB 1.349 31.027 29.700 -0.035 0.000 1.170 129 E HN 0.468 nan 8.360 nan 0.000 0.415 130 E N 3.252 123.471 120.200 0.031 0.000 2.491 130 E HA -0.011 4.339 4.350 0.000 0.000 0.250 130 E C -0.307 176.279 176.600 -0.023 0.000 1.061 130 E CA 0.453 56.881 56.400 0.048 0.000 0.942 130 E CB 0.311 30.036 29.700 0.041 0.000 0.957 130 E HN 0.247 nan 8.360 nan 0.000 0.480 131 L N 2.383 123.540 121.223 -0.109 0.000 2.335 131 L HA 0.312 4.653 4.340 0.000 0.000 0.268 131 L C 0.366 177.035 176.870 -0.335 0.000 1.016 131 L CA -1.005 53.655 54.840 -0.301 0.000 0.805 131 L CB 0.984 42.730 42.059 -0.522 0.000 1.311 131 L HN 0.380 nan 8.230 nan 0.000 0.456 132 Q N 0.785 120.407 119.800 -0.295 0.000 2.465 132 Q HA 0.328 4.668 4.340 0.000 0.000 0.237 132 Q C -1.596 174.291 176.000 -0.189 0.000 1.051 132 Q CA -0.388 55.325 55.803 -0.150 0.000 0.874 132 Q CB 0.779 29.468 28.738 -0.081 0.000 1.207 132 Q HN 0.300 nan 8.270 nan 0.000 0.508 133 Y N 0.846 121.115 120.300 -0.052 0.000 2.336 133 Y HA -0.011 4.540 4.550 0.000 0.000 0.331 133 Y C 1.248 177.114 175.900 -0.057 0.000 1.211 133 Y CA -0.482 57.583 58.100 -0.059 0.000 1.346 133 Y CB 0.576 38.981 38.460 -0.091 0.000 1.271 133 Y HN 0.534 nan 8.280 nan 0.000 0.538 134 D N 0.231 120.688 120.400 0.095 0.000 2.178 134 D HA -0.083 4.557 4.640 0.000 0.000 0.201 134 D C -0.117 176.194 176.300 0.018 0.000 0.980 134 D CA 1.255 55.276 54.000 0.035 0.000 0.842 134 D CB 0.057 40.868 40.800 0.019 0.000 0.948 134 D HN 0.347 nan 8.370 nan 0.000 0.472 135 S N -1.462 114.248 115.700 0.017 0.000 2.546 135 S HA 0.581 5.051 4.470 0.000 0.000 0.274 135 S C -0.632 173.913 174.600 -0.092 0.000 1.121 135 S CA -0.816 57.359 58.200 -0.040 0.000 0.887 135 S CB 2.783 65.947 63.200 -0.061 0.000 1.094 135 S HN -0.128 nan 8.310 nan 0.000 0.474 136 T N 2.738 117.221 114.554 -0.118 0.000 3.089 136 T HA 0.413 4.764 4.350 0.000 0.000 0.340 136 T C -0.152 174.444 174.700 -0.174 0.000 1.008 136 T CA -0.563 61.427 62.100 -0.184 0.000 1.096 136 T CB -0.061 68.715 68.868 -0.154 0.000 1.024 136 T HN 0.582 nan 8.240 nan 0.000 0.477 137 L N 0.270 121.368 121.223 -0.208 0.000 2.578 137 L HA 1.056 5.396 4.340 0.000 0.000 0.259 137 L C 0.006 176.753 176.870 -0.205 0.000 1.082 137 L CA -0.918 53.818 54.840 -0.173 0.000 0.843 137 L CB 1.513 43.484 42.059 -0.146 0.000 1.535 137 L HN 0.532 nan 8.230 nan 0.000 0.510 138 S N 0.173 115.775 115.700 -0.164 0.000 2.556 138 S HA 0.699 5.169 4.470 0.000 0.000 0.280 138 S C -1.234 173.297 174.600 -0.114 0.000 1.141 138 S CA -0.564 57.532 58.200 -0.172 0.000 0.883 138 S CB 1.123 64.227 63.200 -0.159 0.000 1.103 138 S HN 1.214 nan 8.310 nan 0.000 0.453 139 L N -0.575 120.586 121.223 -0.104 0.000 2.838 139 L HA 0.795 5.135 4.340 0.000 0.000 0.266 139 L C -3.200 173.663 176.870 -0.012 0.000 1.040 139 L CA -2.477 52.341 54.840 -0.037 0.000 0.906 139 L CB 1.130 43.209 42.059 0.032 0.000 1.501 139 L HN 0.390 nan 8.230 nan 0.000 0.407 140 P HA 0.076 nan 4.420 nan 0.000 0.264 140 P C 0.562 177.934 177.300 0.120 0.000 1.193 140 P CA 0.240 63.367 63.100 0.047 0.000 0.763 140 P CB 1.064 32.782 31.700 0.031 0.000 0.810 141 S N 1.809 117.612 115.700 0.172 0.000 2.399 141 S HA -0.175 4.295 4.470 0.000 0.000 0.231 141 S C 1.871 176.600 174.600 0.215 0.000 1.022 141 S CA 1.514 59.893 58.200 0.297 0.000 0.983 141 S CB -1.367 62.100 63.200 0.445 0.000 0.803 141 S HN 0.512 nan 8.310 nan 0.000 0.480 142 S N 1.680 117.457 115.700 0.129 0.000 2.419 142 S HA -0.090 4.380 4.470 0.000 0.000 0.233 142 S C 1.719 176.353 174.600 0.058 0.000 1.016 142 S CA 1.002 59.246 58.200 0.073 0.000 0.974 142 S CB -0.521 62.711 63.200 0.054 0.000 0.786 142 S HN 0.692 nan 8.310 nan 0.000 0.492 143 E N 0.111 120.362 120.200 0.086 0.000 2.051 143 E HA 0.031 4.381 4.350 0.000 0.000 0.189 143 E C 1.724 178.362 176.600 0.064 0.000 0.979 143 E CA 0.881 57.321 56.400 0.066 0.000 0.803 143 E CB -0.287 29.465 29.700 0.086 0.000 0.761 143 E HN 0.572 nan 8.360 nan 0.000 0.451 144 F N 2.017 121.942 119.950 -0.042 0.000 2.161 144 F HA -0.215 4.312 4.527 0.000 0.000 0.300 144 F C 2.186 177.921 175.800 -0.108 0.000 1.089 144 F CA 1.244 59.189 58.000 -0.091 0.000 1.282 144 F CB -0.326 38.674 39.000 -0.000 0.000 1.010 144 F HN -0.137 nan 8.300 nan 0.000 0.485 145 S N 0.321 115.946 115.700 -0.125 0.000 2.344 145 S HA -0.247 4.223 4.470 0.000 0.000 0.217 145 S C 1.948 176.406 174.600 -0.237 0.000 1.033 145 S CA 1.625 59.689 58.200 -0.227 0.000 1.017 145 S CB -0.514 62.634 63.200 -0.086 0.000 0.941 145 S HN 0.280 nan 8.310 nan 0.000 0.430 146 K N 1.655 121.970 120.400 -0.142 0.000 2.034 146 K HA -0.074 4.246 4.320 0.000 0.000 0.214 146 K C 1.807 178.301 176.600 -0.176 0.000 1.051 146 K CA 1.540 57.751 56.287 -0.126 0.000 0.931 146 K CB -0.850 31.607 32.500 -0.073 0.000 0.715 146 K HN 0.390 nan 8.250 nan 0.000 0.446 147 I N -0.188 120.246 120.570 -0.226 0.000 2.118 147 I HA -0.317 3.853 4.170 0.000 0.000 0.241 147 I C 2.131 178.045 176.117 -0.339 0.000 1.070 147 I CA 1.417 62.536 61.300 -0.301 0.000 1.327 147 I CB -0.373 37.334 38.000 -0.488 0.000 1.034 147 I HN -0.009 nan 8.210 nan 0.000 0.405 148 V N 0.786 120.419 119.914 -0.468 0.000 2.343 148 V HA -0.252 3.868 4.120 0.000 0.000 0.247 148 V C 2.563 178.497 176.094 -0.266 0.000 1.051 148 V CA 1.796 63.840 62.300 -0.426 0.000 1.036 148 V CB -0.771 30.660 31.823 -0.654 0.000 0.654 148 V HN 0.371 nan 8.190 nan 0.000 0.451 149 R N -0.136 120.221 120.500 -0.240 0.000 2.081 149 R HA -0.138 4.203 4.340 0.000 0.000 0.235 149 R C 2.099 178.325 176.300 -0.123 0.000 1.131 149 R CA 1.662 57.664 56.100 -0.163 0.000 0.960 149 R CB -0.529 29.686 30.300 -0.140 0.000 0.856 149 R HN 0.570 nan 8.270 nan 0.000 0.436 150 D N 0.832 121.160 120.400 -0.120 0.000 2.088 150 D HA -0.156 4.484 4.640 0.000 0.000 0.191 150 D C 1.964 178.223 176.300 -0.069 0.000 0.992 150 D CA 1.113 55.062 54.000 -0.085 0.000 0.831 150 D CB -0.116 40.637 40.800 -0.079 0.000 0.973 150 D HN 0.016 nan 8.370 nan 0.000 0.447 151 L N 1.499 122.677 121.223 -0.075 0.000 2.079 151 L HA -0.150 4.191 4.340 0.000 0.000 0.210 151 L C 2.639 179.488 176.870 -0.036 0.000 1.081 151 L CA 1.312 56.128 54.840 -0.039 0.000 0.752 151 L CB -1.737 40.310 42.059 -0.020 0.000 0.896 151 L HN 0.062 nan 8.230 nan 0.000 0.433 152 S N -1.077 114.586 115.700 -0.062 0.000 2.465 152 S HA -0.225 4.245 4.470 0.000 0.000 0.241 152 S C 1.653 176.224 174.600 -0.048 0.000 1.000 152 S CA 0.821 58.987 58.200 -0.058 0.000 0.964 152 S CB -0.456 62.692 63.200 -0.086 0.000 0.763 152 S HN 0.604 nan 8.310 nan 0.000 0.512 153 Q N -0.216 119.557 119.800 -0.045 0.000 2.378 153 Q HA 0.206 4.546 4.340 0.000 0.000 0.205 153 Q C 1.357 177.342 176.000 -0.025 0.000 0.954 153 Q CA 0.546 56.327 55.803 -0.037 0.000 0.901 153 Q CB -0.166 28.550 28.738 -0.036 0.000 0.981 153 Q HN 0.444 nan 8.270 nan 0.000 0.483 154 L N -1.137 120.075 121.223 -0.019 0.000 2.316 154 L HA 0.166 4.506 4.340 0.000 0.000 0.207 154 L C 0.754 177.621 176.870 -0.004 0.000 1.070 154 L CA 0.622 55.457 54.840 -0.008 0.000 0.820 154 L CB 0.676 42.734 42.059 -0.002 0.000 0.992 154 L HN -0.098 nan 8.230 nan 0.000 0.466 155 S N -2.054 113.644 115.700 -0.003 0.000 2.618 155 S HA 0.286 4.756 4.470 0.000 0.000 0.277 155 S C -0.180 174.419 174.600 -0.002 0.000 1.138 155 S CA -0.637 57.565 58.200 0.003 0.000 0.844 155 S CB 1.096 64.306 63.200 0.016 0.000 1.127 155 S HN 0.125 nan 8.310 nan 0.000 0.474 156 D N 1.172 121.572 120.400 -0.001 0.000 2.355 156 D HA 0.194 4.835 4.640 0.000 0.000 0.218 156 D C -0.244 176.063 176.300 0.012 0.000 1.004 156 D CA 0.637 54.632 54.000 -0.009 0.000 0.880 156 D CB 0.426 41.220 40.800 -0.010 0.000 0.911 156 D HN 0.320 nan 8.370 nan 0.000 0.528 157 S N 0.192 115.910 115.700 0.029 0.000 2.526 157 S HA 0.525 4.995 4.470 0.000 0.000 0.293 157 S C -0.523 174.121 174.600 0.073 0.000 1.092 157 S CA -0.603 57.630 58.200 0.055 0.000 0.980 157 S CB 2.258 65.482 63.200 0.039 0.000 1.048 157 S HN -0.083 nan 8.310 nan 0.000 0.483 158 I N 3.159 123.802 120.570 0.123 0.000 2.439 158 I HA 0.357 4.527 4.170 0.000 0.000 0.285 158 I C -0.317 175.910 176.117 0.184 0.000 1.021 158 I CA -0.513 60.886 61.300 0.165 0.000 1.091 158 I CB 1.597 39.724 38.000 0.212 0.000 1.242 158 I HN 0.540 nan 8.210 nan 0.000 0.439 159 N N 6.819 125.597 118.700 0.129 0.000 2.434 159 N HA 0.556 5.296 4.740 0.000 0.000 0.272 159 N C -0.774 174.798 175.510 0.104 0.000 1.040 159 N CA -0.054 53.032 53.050 0.061 0.000 0.956 159 N CB 0.832 39.329 38.487 0.017 0.000 1.108 159 N HN 0.471 nan 8.380 nan 0.000 0.481 163 T N 5.326 119.846 114.554 -0.056 0.000 2.848 163 T HA 0.447 4.797 4.350 0.000 0.000 0.285 163 T C 0.188 174.871 174.700 -0.029 0.000 0.995 163 T CA -0.651 61.426 62.100 -0.038 0.000 0.970 163 T CB 2.204 71.053 68.868 -0.032 0.000 0.976 163 T HN 0.351 nan 8.240 nan 0.000 0.441 164 K N 2.659 123.045 120.400 -0.023 0.000 3.257 164 K HA -0.181 4.139 4.320 0.000 0.000 0.270 164 K C -0.109 176.482 176.600 -0.016 0.000 0.984 164 K CA 0.557 56.834 56.287 -0.017 0.000 0.739 164 K CB -1.618 30.875 32.500 -0.013 0.000 1.351 164 K HN 1.031 nan 8.250 nan 0.000 0.463 165 E N -1.120 119.068 120.200 -0.020 0.000 2.273 165 E HA -0.231 4.120 4.350 0.000 0.000 0.177 165 E C -0.761 175.831 176.600 -0.012 0.000 1.511 165 E CA 1.172 57.561 56.400 -0.018 0.000 0.675 165 E CB -0.927 28.768 29.700 -0.010 0.000 1.094 165 E HN 0.463 nan 8.360 nan 0.000 0.348 166 T N 0.920 115.460 114.554 -0.023 0.000 3.291 166 T HA 0.406 4.757 4.350 0.000 0.000 0.344 166 T C -0.662 174.009 174.700 -0.048 0.000 1.293 166 T CA -0.801 61.288 62.100 -0.018 0.000 1.108 166 T CB 0.904 69.763 68.868 -0.014 0.000 1.231 166 T HN 0.104 nan 8.240 nan 0.000 0.474 167 I N 3.128 123.674 120.570 -0.041 0.000 2.304 167 I HA 0.480 4.650 4.170 0.000 0.000 0.291 167 I C 0.214 176.255 176.117 -0.126 0.000 1.018 167 I CA -0.212 61.014 61.300 -0.123 0.000 1.260 167 I CB 1.006 38.974 38.000 -0.054 0.000 1.390 167 I HN 0.373 nan 8.210 nan 0.000 0.475 168 K N 6.800 127.047 120.400 -0.255 0.000 2.463 168 K HA 0.559 4.880 4.320 0.000 0.000 0.255 168 K C -1.712 174.754 176.600 -0.225 0.000 0.942 168 K CA -0.465 55.745 56.287 -0.130 0.000 0.814 168 K CB 0.930 33.399 32.500 -0.052 0.000 1.122 168 K HN 0.273 nan 8.250 nan 0.000 0.425 169 F N 3.319 123.313 119.950 0.073 0.000 2.427 169 F HA 0.455 4.982 4.527 0.000 0.000 0.346 169 F C -0.187 175.649 175.800 0.060 0.000 1.120 169 F CA -0.813 57.241 58.000 0.090 0.000 1.033 169 F CB 1.833 40.902 39.000 0.114 0.000 1.126 169 F HN 0.032 nan 8.300 nan 0.000 0.462 170 V N 2.093 122.136 119.914 0.214 0.000 2.823 170 V HA 0.890 5.010 4.120 0.000 0.000 0.312 170 V C -0.731 175.430 176.094 0.112 0.000 1.072 170 V CA -1.050 61.328 62.300 0.130 0.000 0.937 170 V CB 1.978 33.846 31.823 0.074 0.000 1.013 170 V HN 0.872 nan 8.190 nan 0.000 0.430 171 A N 1.896 124.763 122.820 0.078 0.000 2.411 171 A HA 0.673 4.993 4.320 0.000 0.000 0.285 171 A C -1.190 176.416 177.584 0.037 0.000 1.129 171 A CA -0.439 51.632 52.037 0.056 0.000 0.736 171 A CB 0.974 20.002 19.000 0.047 0.000 1.186 171 A HN 0.712 nan 8.150 nan 0.000 0.445 172 D N 2.401 122.820 120.400 0.031 0.000 2.441 172 D HA 0.537 5.178 4.640 0.000 0.000 0.231 172 D C 0.478 176.788 176.300 0.017 0.000 1.073 172 D CA 0.475 54.489 54.000 0.022 0.000 0.850 172 D CB 1.763 42.576 40.800 0.021 0.000 1.062 172 D HN 0.675 nan 8.370 nan 0.000 0.524 173 G N 1.726 110.534 108.800 0.013 0.000 2.990 173 G HA2 0.177 4.138 3.960 0.000 0.000 0.208 173 G HA3 0.177 4.138 3.960 0.000 0.000 0.208 173 G C 0.547 175.451 174.900 0.008 0.000 1.334 173 G CA -0.208 44.897 45.100 0.009 0.000 1.024 173 G HN 0.288 nan 8.290 nan 0.000 0.574 174 D N -0.390 120.013 120.400 0.005 0.000 2.262 174 D HA -0.041 4.599 4.640 0.000 0.000 0.212 174 D C 2.557 178.859 176.300 0.003 0.000 0.964 174 D CA 0.749 54.752 54.000 0.004 0.000 0.875 174 D CB 0.131 40.933 40.800 0.003 0.000 0.996 174 D HN 0.443 nan 8.370 nan 0.000 0.497 175 I N -1.358 119.213 120.570 0.001 0.000 2.493 175 I HA 0.179 4.349 4.170 0.000 0.000 0.254 175 I C 1.113 177.231 176.117 0.001 0.000 1.160 175 I CA 0.919 62.219 61.300 -0.000 0.000 1.445 175 I CB -0.037 37.961 38.000 -0.003 0.000 1.086 175 I HN -0.005 nan 8.210 nan 0.000 0.433 176 G N 0.530 109.332 108.800 0.003 0.000 2.336 176 G HA2 0.377 4.337 3.960 0.000 0.000 0.286 176 G HA3 0.377 4.337 3.960 0.000 0.000 0.286 176 G C -1.323 173.581 174.900 0.008 0.000 1.269 176 G CA -0.011 45.092 45.100 0.005 0.000 0.873 176 G HN 0.497 nan 8.290 nan 0.000 0.494 177 S N -1.592 114.114 115.700 0.010 0.000 2.638 177 S HA 0.895 5.365 4.470 0.000 0.000 0.302 177 S C -0.131 174.479 174.600 0.018 0.000 1.096 177 S CA 0.056 58.266 58.200 0.016 0.000 0.953 177 S CB 2.037 65.248 63.200 0.018 0.000 1.107 177 S HN 2.188 nan 8.310 nan 0.000 0.503 178 G N 0.383 109.199 108.800 0.026 0.000 2.723 178 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 178 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 178 G C -1.275 173.656 174.900 0.051 0.000 1.464 178 G CA -0.586 44.533 45.100 0.030 0.000 1.012 178 G HN 0.724 nan 8.290 nan 0.000 0.522 179 S N 0.234 115.965 115.700 0.052 0.000 2.532 179 S HA 0.717 5.188 4.470 0.000 0.000 0.299 179 S C -0.523 174.128 174.600 0.085 0.000 1.105 179 S CA -0.558 57.686 58.200 0.074 0.000 1.018 179 S CB 2.055 65.288 63.200 0.055 0.000 1.021 179 S HN 0.578 nan 8.310 nan 0.000 0.483 180 V N 4.417 124.415 119.914 0.140 0.000 2.638 180 V HA 0.597 4.717 4.120 0.000 0.000 0.306 180 V C -0.800 175.422 176.094 0.213 0.000 1.052 180 V CA -0.510 61.884 62.300 0.156 0.000 0.885 180 V CB 1.666 33.582 31.823 0.155 0.000 0.999 180 V HN 0.825 nan 8.190 nan 0.000 0.424 181 I N 5.824 126.483 120.570 0.147 0.000 2.533 181 I HA 0.599 4.769 4.170 0.000 0.000 0.290 181 I C -0.852 175.333 176.117 0.114 0.000 1.056 181 I CA -0.678 60.698 61.300 0.127 0.000 1.057 181 I CB 2.212 40.250 38.000 0.065 0.000 1.240 181 I HN 0.631 nan 8.210 nan 0.000 0.423 182 I N 2.588 123.235 120.570 0.129 0.000 2.533 182 I HA 0.574 4.744 4.170 0.000 0.000 0.290 182 I C -1.094 175.075 176.117 0.086 0.000 1.056 182 I CA -0.818 60.549 61.300 0.112 0.000 1.057 182 I CB 1.965 40.070 38.000 0.175 0.000 1.240 182 I HN 0.305 nan 8.210 nan 0.000 0.423 183 K N 5.455 125.891 120.400 0.061 0.000 2.159 183 K HA 0.550 4.870 4.320 0.000 0.000 0.266 183 K C -2.557 174.130 176.600 0.144 0.000 0.975 183 K CA -1.851 54.475 56.287 0.064 0.000 0.865 183 K CB 1.361 33.875 32.500 0.024 0.000 1.087 183 K HN 0.426 nan 8.250 nan 0.000 0.446 184 P HA 0.052 nan 4.420 nan 0.000 0.267 184 P C -0.665 176.830 177.300 0.325 0.000 1.201 184 P CA 0.130 63.345 63.100 0.192 0.000 0.775 184 P CB 0.237 31.984 31.700 0.078 0.000 0.854 185 F N -0.713 119.231 119.950 -0.010 0.000 2.900 185 F HA 0.624 5.151 4.527 0.000 0.000 0.321 185 F C -2.266 173.527 175.800 -0.012 0.000 1.160 185 F CA -1.275 56.720 58.000 -0.008 0.000 0.890 185 F CB 0.466 39.465 39.000 -0.003 0.000 1.334 185 F HN 0.033 nan 8.300 nan 0.000 0.459 186 V N 1.966 121.727 119.914 -0.255 0.000 2.509 186 V HA 0.374 4.494 4.120 0.000 0.000 0.289 186 V C -1.056 174.940 176.094 -0.164 0.000 1.026 186 V CA -0.351 61.738 62.300 -0.351 0.000 0.872 186 V CB 0.992 32.719 31.823 -0.159 0.000 1.017 186 V HN 0.972 nan 8.190 nan 0.000 0.436 190 H N 1.698 120.776 119.070 0.013 0.000 2.974 190 H HA 0.358 4.914 4.556 0.000 0.000 0.285 190 H C -2.295 173.018 175.328 -0.026 0.000 1.227 190 H CA -1.792 54.258 56.048 0.003 0.000 1.569 190 H CB 1.905 31.679 29.762 0.021 0.000 1.648 190 H HN -0.056 nan 8.280 nan 0.000 0.521 191 P HA -0.185 nan 4.420 nan 0.000 0.218 191 P C 0.816 178.031 177.300 -0.141 0.000 1.146 191 P CA 1.207 64.286 63.100 -0.034 0.000 0.813 191 P CB 0.266 31.972 31.700 0.010 0.000 0.778 192 E N -1.355 118.738 120.200 -0.179 0.000 2.418 192 E HA -0.072 4.278 4.350 0.000 0.000 0.197 192 E C 1.164 177.500 176.600 -0.441 0.000 1.026 192 E CA 1.317 57.542 56.400 -0.292 0.000 0.862 192 E CB -0.421 29.219 29.700 -0.101 0.000 0.799 192 E HN 0.400 nan 8.360 nan 0.000 0.518 193 T N -1.598 112.611 114.554 -0.575 0.000 3.145 193 T HA 0.077 4.427 4.350 0.000 0.000 0.255 193 T C 0.679 175.220 174.700 -0.264 0.000 1.039 193 T CA -0.423 61.483 62.100 -0.324 0.000 0.928 193 T CB 0.136 68.874 68.868 -0.217 0.000 1.029 193 T HN -0.015 nan 8.240 nan 0.000 0.554 194 S N 2.025 117.472 115.700 -0.423 0.000 2.562 194 S HA 0.615 5.085 4.470 0.000 0.000 0.275 194 S C -0.059 174.286 174.600 -0.426 0.000 1.281 194 S CA -0.976 56.782 58.200 -0.737 0.000 1.045 194 S CB 0.458 63.300 63.200 -0.597 0.000 0.962 194 S HN 0.260 nan 8.310 nan 0.000 0.503 195 I N 3.004 123.330 120.570 -0.406 0.000 2.312 195 I HA 0.415 4.585 4.170 0.000 0.000 0.290 195 I C 0.509 176.579 176.117 -0.078 0.000 1.008 195 I CA -0.592 60.670 61.300 -0.062 0.000 1.226 195 I CB 0.731 38.848 38.000 0.194 0.000 1.371 195 I HN 0.640 nan 8.210 nan 0.000 0.468 196 K N 5.004 125.353 120.400 -0.084 0.000 2.419 196 K HA 0.747 5.067 4.320 0.000 0.000 0.246 196 K C -0.816 175.751 176.600 -0.055 0.000 1.037 196 K CA -0.972 55.269 56.287 -0.078 0.000 0.982 196 K CB 1.624 34.066 32.500 -0.098 0.000 1.283 196 K HN 0.413 nan 8.250 nan 0.000 0.500 197 L N 0.645 121.833 121.223 -0.058 0.000 4.078 197 L HA 0.156 4.496 4.340 0.000 0.000 0.259 197 L C -1.257 175.581 176.870 -0.052 0.000 1.029 197 L CA 0.223 55.029 54.840 -0.057 0.000 1.313 197 L CB 0.693 42.730 42.059 -0.036 0.000 2.018 197 L HN 0.697 nan 8.230 nan 0.000 0.667 201 Q N 0.343 120.135 119.800 -0.014 0.000 2.479 201 Q HA 0.402 4.742 4.340 0.000 0.000 0.276 201 Q C -2.920 173.070 176.000 -0.017 0.000 0.989 201 Q CA -1.334 54.461 55.803 -0.013 0.000 0.864 201 Q CB 2.696 31.428 28.738 -0.010 0.000 1.444 201 Q HN -0.122 nan 8.270 nan 0.000 0.388 202 P HA 0.161 nan 4.420 nan 0.000 0.270 202 P C -0.837 176.449 177.300 -0.023 0.000 1.223 202 P CA -0.232 62.854 63.100 -0.024 0.000 0.785 202 P CB 0.559 32.246 31.700 -0.022 0.000 0.923 203 V N -1.878 118.017 119.914 -0.031 0.000 2.777 203 V HA 0.627 4.747 4.120 0.000 0.000 0.306 203 V C -1.261 174.808 176.094 -0.042 0.000 1.112 203 V CA -0.735 61.548 62.300 -0.027 0.000 0.917 203 V CB 2.151 33.962 31.823 -0.020 0.000 1.018 203 V HN 0.378 nan 8.190 nan 0.000 0.426 204 D N 4.081 124.455 120.400 -0.043 0.000 2.389 204 D HA 0.640 5.280 4.640 0.000 0.000 0.256 204 D C -0.910 175.334 176.300 -0.094 0.000 1.239 204 D CA -0.023 53.941 54.000 -0.061 0.000 0.925 204 D CB 1.002 41.775 40.800 -0.046 0.000 1.145 204 D HN 0.717 nan 8.370 nan 0.000 0.542 205 L N 1.634 122.764 121.223 -0.154 0.000 2.323 205 L HA 0.682 5.022 4.340 0.000 0.000 0.265 205 L C -0.039 176.534 176.870 -0.496 0.000 1.012 205 L CA -0.876 53.764 54.840 -0.333 0.000 0.820 205 L CB 2.522 44.330 42.059 -0.417 0.000 1.334 205 L HN 0.162 nan 8.230 nan 0.000 0.427 206 T N 1.111 115.311 114.554 -0.589 0.000 2.841 206 T HA 0.655 5.005 4.350 0.000 0.000 0.285 206 T C -0.930 173.446 174.700 -0.539 0.000 0.991 206 T CA -0.338 61.503 62.100 -0.432 0.000 0.966 206 T CB 0.901 69.670 68.868 -0.165 0.000 0.962 206 T HN 0.097 nan 8.240 nan 0.000 0.438 207 F N 0.776 120.801 119.950 0.125 0.000 2.538 207 F HA 0.649 5.176 4.527 0.000 0.000 0.325 207 F C 1.101 176.983 175.800 0.138 0.000 1.066 207 F CA -1.226 56.862 58.000 0.148 0.000 0.946 207 F CB 1.089 40.214 39.000 0.208 0.000 1.199 207 F HN 0.644 nan 8.300 nan 0.000 0.473 208 G N 0.434 109.475 108.800 0.402 0.000 2.343 208 G HA2 0.379 4.339 3.960 0.000 0.000 0.254 208 G HA3 0.379 4.339 3.960 0.000 0.000 0.254 208 G C 0.743 175.739 174.900 0.160 0.000 1.277 208 G CA 0.062 45.324 45.100 0.271 0.000 0.909 208 G HN 0.979 nan 8.290 nan 0.000 0.502 209 A N 2.942 125.790 122.820 0.046 0.000 1.948 209 A HA -0.118 4.202 4.320 0.000 0.000 0.220 209 A C 2.244 179.762 177.584 -0.111 0.000 1.177 209 A CA 1.942 53.969 52.037 -0.017 0.000 0.636 209 A CB -0.280 18.701 19.000 -0.032 0.000 0.815 209 A HN 0.666 nan 8.150 nan 0.000 0.449 210 K N -1.475 118.790 120.400 -0.225 0.000 2.057 210 K HA -0.186 4.134 4.320 0.000 0.000 0.207 210 K C 1.669 178.061 176.600 -0.348 0.000 1.049 210 K CA 1.780 57.860 56.287 -0.346 0.000 0.931 210 K CB -0.284 31.902 32.500 -0.523 0.000 0.714 210 K HN 0.597 nan 8.250 nan 0.000 0.440 211 Y N 0.647 120.929 120.300 -0.030 0.000 2.373 211 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 211 Y C 1.933 177.735 175.900 -0.164 0.000 1.129 211 Y CA 0.565 58.633 58.100 -0.053 0.000 1.226 211 Y CB -0.149 38.306 38.460 -0.007 0.000 1.000 211 Y HN -0.009 nan 8.280 nan 0.000 0.549 212 L N -0.967 120.210 121.223 -0.078 0.000 2.131 212 L HA -0.131 4.209 4.340 0.000 0.000 0.206 212 L C 2.065 178.773 176.870 -0.271 0.000 1.087 212 L CA 0.785 55.476 54.840 -0.249 0.000 0.767 212 L CB -0.495 41.449 42.059 -0.191 0.000 0.917 212 L HN 0.239 nan 8.230 nan 0.000 0.441 213 L N -0.366 120.736 121.223 -0.201 0.000 2.265 213 L HA -0.216 4.124 4.340 0.000 0.000 0.215 213 L C 2.124 178.900 176.870 -0.156 0.000 1.117 213 L CA 0.976 55.703 54.840 -0.188 0.000 0.782 213 L CB -0.332 41.636 42.059 -0.152 0.000 0.914 213 L HN 0.353 nan 8.230 nan 0.000 0.441 214 D N -0.053 120.271 120.400 -0.127 0.000 2.240 214 D HA -0.028 4.612 4.640 0.000 0.000 0.206 214 D C 2.232 178.457 176.300 -0.126 0.000 0.963 214 D CA 0.646 54.608 54.000 -0.063 0.000 0.863 214 D CB 0.421 41.243 40.800 0.036 0.000 0.973 214 D HN 0.283 nan 8.370 nan 0.000 0.501 215 I N 1.905 122.297 120.570 -0.298 0.000 2.353 215 I HA -0.180 3.990 4.170 0.000 0.000 0.248 215 I C 2.425 178.298 176.117 -0.407 0.000 1.119 215 I CA 0.543 61.425 61.300 -0.696 0.000 1.417 215 I CB -0.252 37.232 38.000 -0.861 0.000 1.078 215 I HN 0.053 nan 8.210 nan 0.000 0.421 216 I N -1.160 119.267 120.570 -0.238 0.000 3.010 216 I HA -0.184 3.986 4.170 0.000 0.000 0.271 216 I C 1.810 177.843 176.117 -0.140 0.000 1.293 216 I CA 1.278 62.515 61.300 -0.105 0.000 1.452 216 I CB -0.581 37.276 38.000 -0.238 0.000 1.082 216 I HN 0.127 nan 8.210 nan 0.000 0.484 217 K N 1.674 121.975 120.400 -0.165 0.000 2.432 217 K HA 0.083 4.403 4.320 0.000 0.000 0.196 217 K C 1.922 178.400 176.600 -0.203 0.000 1.038 217 K CA 0.765 56.973 56.287 -0.133 0.000 0.986 217 K CB -0.049 32.421 32.500 -0.051 0.000 0.782 217 K HN 0.569 nan 8.250 nan 0.000 0.485 218 G N 0.305 108.865 108.800 -0.399 0.000 2.920 218 G HA2 -0.086 3.874 3.960 0.000 0.000 0.208 218 G HA3 -0.086 3.874 3.960 0.000 0.000 0.208 218 G C 0.409 174.529 174.900 -1.300 0.000 1.159 218 G CA -0.123 44.512 45.100 -0.775 0.000 0.784 218 G HN 0.059 nan 8.290 nan 0.000 0.535 219 S N 0.904 116.164 115.700 -0.734 0.000 3.544 219 S HA 0.260 4.730 4.470 0.000 0.000 0.227 219 S C 1.287 175.776 174.600 -0.185 0.000 1.387 219 S CA 0.361 58.353 58.200 -0.346 0.000 1.182 219 S CB -0.163 62.999 63.200 -0.062 0.000 1.243 219 S HN 0.561 nan 8.310 nan 0.000 0.467 220 S N -0.846 114.730 115.700 -0.208 0.000 2.760 220 S HA 0.254 4.724 4.470 0.000 0.000 0.263 220 S C 0.769 175.334 174.600 -0.057 0.000 1.007 220 S CA -0.397 57.748 58.200 -0.092 0.000 1.358 220 S CB -0.258 62.891 63.200 -0.085 0.000 1.228 220 S HN 0.417 nan 8.310 nan 0.000 0.684 221 L N 0.728 121.901 121.223 -0.082 0.000 2.467 221 L HA 0.496 4.836 4.340 0.000 0.000 0.213 221 L C 0.868 177.795 176.870 0.095 0.000 1.053 221 L CA 0.438 55.286 54.840 0.014 0.000 0.847 221 L CB 0.358 42.437 42.059 0.033 0.000 1.075 221 L HN 0.338 nan 8.230 nan 0.000 0.479 222 S N -0.803 114.990 115.700 0.156 0.000 2.547 222 S HA 0.247 4.717 4.470 0.000 0.000 0.281 222 S C -0.072 174.662 174.600 0.223 0.000 1.118 222 S CA -0.680 57.657 58.200 0.228 0.000 0.947 222 S CB 1.428 64.834 63.200 0.343 0.000 1.053 222 S HN 0.100 nan 8.310 nan 0.000 0.482 223 D N 2.679 123.168 120.400 0.148 0.000 2.371 223 D HA 0.066 4.706 4.640 0.000 0.000 0.221 223 D C 0.359 176.731 176.300 0.121 0.000 0.986 223 D CA 0.841 54.915 54.000 0.124 0.000 0.899 223 D CB 0.267 41.125 40.800 0.096 0.000 0.902 223 D HN 0.443 nan 8.370 nan 0.000 0.530 224 R N -0.253 120.326 120.500 0.132 0.000 2.795 224 R HA 0.598 4.938 4.340 0.000 0.000 0.275 224 R C -1.121 175.194 176.300 0.025 0.000 0.981 224 R CA -0.783 55.352 56.100 0.059 0.000 0.917 224 R CB 3.169 33.465 30.300 -0.007 0.000 1.202 224 R HN -0.191 nan 8.270 nan 0.000 0.469 225 V N 1.023 120.862 119.914 -0.124 0.000 2.531 225 V HA 0.655 4.775 4.120 0.000 0.000 0.301 225 V C -0.435 175.408 176.094 -0.418 0.000 1.034 225 V CA -0.355 61.690 62.300 -0.424 0.000 0.865 225 V CB 1.790 33.313 31.823 -0.499 0.000 0.995 225 V HN 0.886 nan 8.190 nan 0.000 0.424 226 G N 6.296 114.822 108.800 -0.457 0.000 2.338 226 G HA2 0.634 4.594 3.960 0.000 0.000 0.298 226 G HA3 0.634 4.594 3.960 0.000 0.000 0.298 226 G C -1.169 173.403 174.900 -0.547 0.000 1.140 226 G CA -0.348 44.501 45.100 -0.419 0.000 0.860 226 G HN 0.602 nan 8.290 nan 0.000 0.470 227 I N 1.321 121.556 120.570 -0.558 0.000 2.447 227 I HA 0.405 4.575 4.170 0.000 0.000 0.287 227 I C 0.081 175.815 176.117 -0.639 0.000 1.023 227 I CA -0.555 60.304 61.300 -0.736 0.000 1.083 227 I CB 2.163 39.724 38.000 -0.732 0.000 1.245 227 I HN 0.380 nan 8.210 nan 0.000 0.434 228 R N 6.710 126.735 120.500 -0.792 0.000 2.360 228 R HA 0.764 5.104 4.340 0.000 0.000 0.318 228 R C -1.316 174.611 176.300 -0.621 0.000 0.950 228 R CA -0.733 54.871 56.100 -0.826 0.000 0.837 228 R CB 1.635 31.012 30.300 -1.538 0.000 1.165 228 R HN 0.494 nan 8.270 nan 0.000 0.458 229 L N 1.075 122.153 121.223 -0.242 0.000 2.346 229 L HA 0.630 4.970 4.340 0.000 0.000 0.274 229 L C -0.099 176.857 176.870 0.144 0.000 1.007 229 L CA -0.844 53.990 54.840 -0.009 0.000 0.818 229 L CB 2.127 44.173 42.059 -0.020 0.000 1.284 229 L HN 0.500 nan 8.230 nan 0.000 0.424 230 S N -0.556 115.252 115.700 0.179 0.000 2.566 230 S HA 0.195 4.665 4.470 0.000 0.000 0.273 230 S C 0.683 175.330 174.600 0.078 0.000 1.157 230 S CA -0.103 58.166 58.200 0.115 0.000 0.938 230 S CB 1.731 64.982 63.200 0.086 0.000 1.087 230 S HN 0.779 nan 8.310 nan 0.000 0.474 231 S N 3.276 118.999 115.700 0.040 0.000 2.423 231 S HA -0.113 4.357 4.470 0.000 0.000 0.238 231 S C 0.470 175.090 174.600 0.033 0.000 1.028 231 S CA 1.355 59.571 58.200 0.026 0.000 1.000 231 S CB -0.467 62.738 63.200 0.009 0.000 0.797 231 S HN 0.804 nan 8.310 nan 0.000 0.487 232 E N 1.137 121.355 120.200 0.030 0.000 3.582 232 E HA 0.695 5.045 4.350 0.000 0.000 0.217 232 E C -0.404 176.218 176.600 0.035 0.000 1.092 232 E CA -0.080 56.337 56.400 0.028 0.000 1.365 232 E CB 1.036 30.740 29.700 0.007 0.000 1.278 232 E HN 0.576 nan 8.360 nan 0.000 0.439 233 A N 1.034 123.900 122.820 0.077 0.000 2.569 233 A HA 0.476 4.796 4.320 0.000 0.000 0.292 233 A C -2.989 174.707 177.584 0.187 0.000 1.032 233 A CA -1.290 50.811 52.037 0.106 0.000 0.669 233 A CB 0.709 19.743 19.000 0.057 0.000 1.290 233 A HN 0.004 nan 8.150 nan 0.000 0.422 234 P HA 0.453 nan 4.420 nan 0.000 0.269 234 P C 0.156 177.606 177.300 0.250 0.000 1.209 234 P CA 0.414 63.678 63.100 0.272 0.000 0.776 234 P CB 0.825 32.703 31.700 0.298 0.000 0.876 235 A N 3.052 125.997 122.820 0.207 0.000 2.406 235 A HA 0.362 4.682 4.320 0.000 0.000 0.243 235 A C -0.357 177.050 177.584 -0.296 0.000 1.082 235 A CA -0.106 51.879 52.037 -0.087 0.000 0.786 235 A CB -0.305 18.480 19.000 -0.359 0.000 1.029 235 A HN 0.658 nan 8.150 nan 0.000 0.495 236 L N 1.338 122.146 121.223 -0.692 0.000 2.406 236 L HA 0.651 4.991 4.340 0.000 0.000 0.270 236 L C -1.827 174.527 176.870 -0.859 0.000 0.982 236 L CA -0.503 53.853 54.840 -0.807 0.000 0.843 236 L CB 0.733 42.220 42.059 -0.954 0.000 1.225 236 L HN 0.601 nan 8.230 nan 0.000 0.412 237 F N 3.542 123.232 119.950 -0.434 0.000 2.427 237 F HA 0.555 5.083 4.527 0.000 0.000 0.346 237 F C 0.189 175.794 175.800 -0.324 0.000 1.120 237 F CA -0.347 57.406 58.000 -0.412 0.000 1.033 237 F CB 1.624 40.427 39.000 -0.329 0.000 1.126 237 F HN 0.447 nan 8.300 nan 0.000 0.462 238 Q N 2.976 122.556 119.800 -0.366 0.000 2.372 238 Q HA 0.591 4.931 4.340 0.000 0.000 0.273 238 Q C -1.997 173.734 176.000 -0.447 0.000 1.078 238 Q CA -0.693 54.944 55.803 -0.276 0.000 0.806 238 Q CB 1.878 30.430 28.738 -0.311 0.000 1.332 238 Q HN 0.564 nan 8.270 nan 0.000 0.435 239 F N 1.616 121.650 119.950 0.140 0.000 2.482 239 F HA 0.355 4.883 4.527 0.000 0.000 0.331 239 F C -0.332 175.559 175.800 0.152 0.000 1.115 239 F CA -0.751 57.330 58.000 0.135 0.000 0.955 239 F CB 1.707 40.819 39.000 0.186 0.000 1.136 239 F HN 0.424 nan 8.300 nan 0.000 0.452 240 D N 3.735 124.290 120.400 0.259 0.000 2.225 240 D HA 0.496 5.136 4.640 0.000 0.000 0.248 240 D C -0.505 175.913 176.300 0.196 0.000 1.096 240 D CA 0.013 54.139 54.000 0.210 0.000 0.863 240 D CB 1.364 42.236 40.800 0.120 0.000 1.156 240 D HN 0.314 nan 8.370 nan 0.000 0.450 241 L N 2.468 123.801 121.223 0.182 0.000 2.346 241 L HA 0.332 4.672 4.340 0.000 0.000 0.276 241 L C 1.652 178.575 176.870 0.089 0.000 1.006 241 L CA -0.851 54.064 54.840 0.125 0.000 0.817 241 L CB 1.840 43.965 42.059 0.111 0.000 1.272 241 L HN 0.214 nan 8.230 nan 0.000 0.421 242 K N 0.495 120.933 120.400 0.064 0.000 2.259 242 K HA -0.174 4.146 4.320 0.000 0.000 0.206 242 K C 0.582 177.203 176.600 0.035 0.000 1.044 242 K CA 1.541 57.855 56.287 0.045 0.000 0.931 242 K CB -0.079 32.439 32.500 0.030 0.000 0.726 242 K HN 0.512 nan 8.250 nan 0.000 0.467 243 S N -0.856 114.860 115.700 0.027 0.000 2.977 243 S HA 0.308 4.778 4.470 0.000 0.000 0.250 243 S C 0.007 174.604 174.600 -0.005 0.000 1.005 243 S CA -0.113 58.092 58.200 0.009 0.000 1.081 243 S CB 1.609 64.798 63.200 -0.018 0.000 1.018 243 S HN 0.555 nan 8.310 nan 0.000 0.539 244 G N 1.581 110.396 108.800 0.025 0.000 2.512 244 G HA2 0.501 4.461 3.960 0.000 0.000 0.181 244 G HA3 0.501 4.461 3.960 0.000 0.000 0.181 244 G C -1.949 173.010 174.900 0.098 0.000 1.173 244 G CA -0.160 44.907 45.100 -0.057 0.000 0.988 244 G HN 0.631 nan 8.290 nan 0.000 0.485 245 F N -2.028 117.960 119.950 0.062 0.000 2.829 245 F HA 0.756 5.284 4.527 0.000 0.000 0.319 245 F C -2.172 173.668 175.800 0.066 0.000 1.153 245 F CA -1.349 56.699 58.000 0.079 0.000 0.912 245 F CB 1.350 40.384 39.000 0.057 0.000 1.292 245 F HN 0.844 nan 8.300 nan 0.000 0.447 246 L N 3.316 124.823 121.223 0.473 0.000 2.377 246 L HA 0.563 4.903 4.340 0.000 0.000 0.270 246 L C -0.975 176.122 176.870 0.378 0.000 0.991 246 L CA -0.246 54.767 54.840 0.289 0.000 0.851 246 L CB 1.484 43.701 42.059 0.263 0.000 1.218 246 L HN 0.803 nan 8.230 nan 0.000 0.420 247 Q N 3.013 122.956 119.800 0.238 0.000 2.306 247 Q HA 0.674 5.014 4.340 0.000 0.000 0.265 247 Q C -1.621 174.383 176.000 0.006 0.000 1.022 247 Q CA -0.714 55.190 55.803 0.168 0.000 0.853 247 Q CB 2.152 30.909 28.738 0.032 0.000 1.327 247 Q HN 0.451 nan 8.270 nan 0.000 0.449 248 F N 1.091 121.078 119.950 0.061 0.000 2.507 248 F HA 0.502 5.029 4.527 0.000 0.000 0.325 248 F C -1.018 174.789 175.800 0.012 0.000 1.116 248 F CA -1.089 56.996 58.000 0.143 0.000 0.930 248 F CB 1.359 40.442 39.000 0.137 0.000 1.146 248 F HN 0.460 nan 8.300 nan 0.000 0.447 249 F N 4.067 124.148 119.950 0.218 0.000 2.347 249 F HA 0.437 4.964 4.527 0.000 0.000 0.366 249 F C -0.339 175.547 175.800 0.143 0.000 1.107 249 F CA -0.674 57.418 58.000 0.154 0.000 1.058 249 F CB 1.232 40.275 39.000 0.073 0.000 1.236 249 F HN 0.258 nan 8.300 nan 0.000 0.456 250 L N 3.739 125.121 121.223 0.264 0.000 2.272 250 L HA 0.717 5.057 4.340 0.000 0.000 0.289 250 L C -0.049 176.953 176.870 0.219 0.000 1.032 250 L CA -0.691 54.248 54.840 0.166 0.000 0.810 250 L CB 1.098 43.202 42.059 0.075 0.000 1.205 250 L HN 0.709 nan 8.230 nan 0.000 0.422 251 A N 7.159 130.064 122.820 0.140 0.000 2.401 251 A HA 0.586 4.907 4.320 0.000 0.000 0.259 251 A C -2.394 175.324 177.584 0.223 0.000 1.103 251 A CA -1.024 51.108 52.037 0.157 0.000 0.789 251 A CB 0.032 19.065 19.000 0.056 0.000 1.035 251 A HN 0.535 nan 8.150 nan 0.000 0.491 252 P HA 0.287 nan 4.420 nan 0.000 0.279 252 P C -0.110 177.170 177.300 -0.034 0.000 1.282 252 P CA -0.442 62.721 63.100 0.106 0.000 0.788 252 P CB 0.583 32.281 31.700 -0.004 0.000 1.139 253 K N -0.572 119.760 120.400 -0.113 0.000 2.419 253 K HA 0.440 4.760 4.320 0.000 0.000 0.246 253 K C -0.132 176.396 176.600 -0.121 0.000 1.037 253 K CA -0.537 55.621 56.287 -0.215 0.000 0.982 253 K CB 0.093 32.507 32.500 -0.144 0.000 1.283 253 K HN 0.224 nan 8.250 nan 0.000 0.500 254 F N 1.290 121.248 119.950 0.014 0.000 2.410 254 F HA 0.140 4.668 4.527 0.000 0.000 0.334 254 F C 1.279 177.075 175.800 -0.007 0.000 1.134 254 F CA -0.595 57.409 58.000 0.006 0.000 1.227 254 F CB 0.071 39.080 39.000 0.014 0.000 1.194 254 F HN 0.309 nan 8.300 nan 0.000 0.571 255 N N 0.000 118.823 118.700 0.204 0.000 1.763 255 N HA 0.000 4.740 4.740 0.000 0.000 0.220 255 N CA 0.000 53.106 53.050 0.093 0.000 0.885 255 N CB 0.000 38.521 38.487 0.057 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667