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 1u6i_1_E DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.665 174.700 -0.059 0.000 1.109 2 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 2 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 3 V N 2.489 122.354 119.914 -0.082 0.000 2.340 3 V HA 0.785 4.906 4.120 0.001 0.000 0.277 3 V C 0.300 176.309 176.094 -0.141 0.000 1.017 3 V CA -0.320 61.915 62.300 -0.107 0.000 0.820 3 V CB 0.244 32.001 31.823 -0.111 0.000 1.028 3 V HN 1.283 nan 8.190 nan 0.000 0.436 4 A N 6.616 129.358 122.820 -0.130 0.000 2.448 4 A HA 0.639 4.959 4.320 0.001 0.000 0.239 4 A C 0.142 177.604 177.584 -0.204 0.000 1.080 4 A CA 0.092 52.035 52.037 -0.157 0.000 0.779 4 A CB 0.440 19.381 19.000 -0.098 0.000 1.026 4 A HN 0.858 nan 8.150 nan 0.000 0.499 5 K N -0.526 119.718 120.400 -0.259 0.000 2.512 5 K HA 0.734 5.054 4.320 0.001 0.000 0.263 5 K C -0.872 175.624 176.600 -0.172 0.000 0.966 5 K CA -0.373 55.809 56.287 -0.174 0.000 0.851 5 K CB 2.641 34.824 32.500 -0.529 0.000 1.395 5 K HN 1.043 nan 8.250 nan 0.000 0.440 6 A N 1.525 124.484 122.820 0.231 0.000 2.599 6 A HA 0.776 5.097 4.320 0.001 0.000 0.290 6 A C -1.695 175.981 177.584 0.153 0.000 1.101 6 A CA -0.727 51.281 52.037 -0.049 0.000 0.674 6 A CB 1.150 19.939 19.000 -0.352 0.000 1.277 6 A HN 0.604 nan 8.150 nan 0.000 0.419 7 I N 0.940 121.438 120.570 -0.121 0.000 2.497 7 I HA 0.360 4.531 4.170 0.001 0.000 0.284 7 I C -1.560 174.442 176.117 -0.191 0.000 1.060 7 I CA -0.095 61.166 61.300 -0.064 0.000 1.071 7 I CB 1.489 39.451 38.000 -0.062 0.000 1.216 7 I HN 0.490 nan 8.210 nan 0.000 0.442 8 F N 6.422 126.310 119.950 -0.104 0.000 2.404 8 F HA 0.509 5.037 4.527 0.001 0.000 0.345 8 F C 0.379 176.135 175.800 -0.073 0.000 1.110 8 F CA -0.563 57.371 58.000 -0.111 0.000 1.130 8 F CB 0.941 39.826 39.000 -0.191 0.000 1.129 8 F HN 0.169 nan 8.300 nan 0.000 0.500 9 I N 3.908 124.533 120.570 0.091 0.000 2.339 9 I HA 0.332 4.503 4.170 0.001 0.000 0.290 9 I C -0.577 175.487 176.117 -0.089 0.000 0.994 9 I CA -0.764 60.574 61.300 0.063 0.000 1.191 9 I CB 1.330 39.451 38.000 0.203 0.000 1.343 9 I HN 0.481 nan 8.210 nan 0.000 0.458 10 K N 6.018 126.377 120.400 -0.068 0.000 2.449 10 K HA 0.550 4.871 4.320 0.001 0.000 0.257 10 K C -1.456 175.092 176.600 -0.087 0.000 0.989 10 K CA -0.448 55.759 56.287 -0.133 0.000 0.916 10 K CB 1.551 34.009 32.500 -0.071 0.000 1.136 10 K HN 0.542 nan 8.250 nan 0.000 0.439 11 C N 2.645 121.860 119.300 -0.143 0.000 2.344 11 C HA 0.798 5.258 4.460 0.001 0.000 0.326 11 C C 0.645 175.642 174.990 0.011 0.000 1.201 11 C CA -0.390 58.634 59.018 0.011 0.000 1.410 11 C CB 0.129 27.981 27.740 0.188 0.000 2.070 11 C HN 1.114 nan 8.230 nan 0.000 0.445 12 G N 3.873 112.687 108.800 0.022 0.000 2.549 12 G HA2 -0.001 3.960 3.960 0.001 0.000 0.404 12 G HA3 -0.001 3.960 3.960 0.001 0.000 0.404 12 G C -1.155 173.754 174.900 0.016 0.000 1.292 12 G CA -0.528 44.591 45.100 0.032 0.000 0.935 12 G HN 0.890 nan 8.290 nan 0.000 0.512 13 N N -0.717 118.002 118.700 0.032 0.000 2.483 13 N HA 0.674 5.414 4.740 0.001 0.000 0.267 13 N C -1.205 174.339 175.510 0.056 0.000 0.998 13 N CA -0.606 52.467 53.050 0.038 0.000 0.918 13 N CB 1.445 39.961 38.487 0.047 0.000 1.215 13 N HN 0.873 nan 8.380 nan 0.000 0.500 14 L N 3.213 124.468 121.223 0.052 0.000 2.438 14 L HA 0.608 4.949 4.340 0.001 0.000 0.270 14 L C 1.340 178.263 176.870 0.089 0.000 0.972 14 L CA -0.337 54.548 54.840 0.075 0.000 0.831 14 L CB 1.800 43.894 42.059 0.058 0.000 1.273 14 L HN 0.697 nan 8.230 nan 0.000 0.405 15 G N 1.781 110.656 108.800 0.125 0.000 2.505 15 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 15 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 15 G C 0.929 175.950 174.900 0.201 0.000 1.145 15 G CA 1.575 46.773 45.100 0.163 0.000 0.761 15 G HN 0.659 nan 8.290 nan 0.000 0.571 16 T N 0.790 115.458 114.554 0.190 0.000 2.951 16 T HA -0.068 4.282 4.350 0.001 0.000 0.268 16 T C 2.769 177.484 174.700 0.026 0.000 1.073 16 T CA 1.617 63.810 62.100 0.154 0.000 1.134 16 T CB -0.183 68.784 68.868 0.164 0.000 0.884 16 T HN 0.546 nan 8.240 nan 0.000 0.479 17 S N 0.749 116.465 115.700 0.028 0.000 2.470 17 S HA 0.115 4.585 4.470 0.001 0.000 0.225 17 S C 2.007 176.572 174.600 -0.058 0.000 1.006 17 S CA 0.223 58.416 58.200 -0.011 0.000 0.934 17 S CB -0.414 62.769 63.200 -0.030 0.000 0.778 17 S HN 0.417 nan 8.310 nan 0.000 0.517 18 M N -0.021 119.555 119.600 -0.040 0.000 2.254 18 M HA 0.191 4.671 4.480 0.001 0.000 0.265 18 M C 1.718 177.946 176.300 -0.120 0.000 1.066 18 M CA 1.249 56.517 55.300 -0.055 0.000 1.123 18 M CB -0.023 32.579 32.600 0.003 0.000 1.388 18 M HN 0.272 nan 8.290 nan 0.000 0.425 19 M N -0.402 119.081 119.600 -0.194 0.000 2.653 19 M HA 0.083 4.563 4.480 0.001 0.000 0.259 19 M C 2.046 178.128 176.300 -0.364 0.000 1.244 19 M CA 0.626 55.725 55.300 -0.335 0.000 1.163 19 M CB -0.504 31.690 32.600 -0.676 0.000 1.309 19 M HN 0.482 nan 8.290 nan 0.000 0.509 20 M N 1.300 120.724 119.600 -0.294 0.000 2.422 20 M HA -0.315 4.166 4.480 0.001 0.000 0.252 20 M C 1.205 177.323 176.300 -0.303 0.000 1.058 20 M CA 2.822 58.027 55.300 -0.160 0.000 1.060 20 M CB -1.623 31.015 32.600 0.064 0.000 1.305 20 M HN 0.238 nan 8.290 nan 0.000 0.435 21 D N 0.144 120.133 120.400 -0.684 0.000 2.194 21 D HA -0.104 4.537 4.640 0.001 0.000 0.204 21 D C 1.935 177.991 176.300 -0.406 0.000 0.964 21 D CA 1.521 54.915 54.000 -1.011 0.000 0.846 21 D CB -0.528 39.314 40.800 -1.596 0.000 0.962 21 D HN 0.604 nan 8.370 nan 0.000 0.490 22 M N 0.119 119.554 119.600 -0.276 0.000 2.419 22 M HA 0.093 4.573 4.480 0.001 0.000 0.264 22 M C 2.087 178.354 176.300 -0.055 0.000 1.082 22 M CA 0.478 55.703 55.300 -0.124 0.000 1.119 22 M CB 0.015 32.545 32.600 -0.118 0.000 1.398 22 M HN -0.055 nan 8.290 nan 0.000 0.453 23 L N 0.149 121.321 121.223 -0.086 0.000 2.551 23 L HA -0.076 4.265 4.340 0.001 0.000 0.228 23 L C 1.787 178.754 176.870 0.162 0.000 1.153 23 L CA 0.447 55.289 54.840 0.003 0.000 0.851 23 L CB -0.303 41.714 42.059 -0.071 0.000 0.959 23 L HN 0.377 nan 8.230 nan 0.000 0.451 24 L N -1.419 119.884 121.223 0.134 0.000 2.513 24 L HA 0.142 4.483 4.340 0.001 0.000 0.222 24 L C 0.324 177.178 176.870 -0.026 0.000 1.096 24 L CA 0.285 55.232 54.840 0.179 0.000 0.857 24 L CB 0.153 42.370 42.059 0.262 0.000 1.026 24 L HN 0.074 nan 8.230 nan 0.000 0.469 25 D N 0.147 120.581 120.400 0.056 0.000 3.118 25 D HA -0.019 4.622 4.640 0.001 0.000 0.286 25 D C 1.336 177.664 176.300 0.047 0.000 1.255 25 D CA 0.046 54.046 54.000 0.001 0.000 0.748 25 D CB 0.489 41.281 40.800 -0.014 0.000 1.332 25 D HN 0.130 nan 8.370 nan 0.000 0.575 26 E N 0.702 120.961 120.200 0.099 0.000 2.130 26 E HA -0.223 4.128 4.350 0.001 0.000 0.196 26 E C 0.911 177.538 176.600 0.045 0.000 0.998 26 E CA 1.002 57.445 56.400 0.071 0.000 0.806 26 E CB -0.026 29.729 29.700 0.092 0.000 0.738 26 E HN 0.387 nan 8.360 nan 0.000 0.459 27 R N -0.288 120.239 120.500 0.045 0.000 2.362 27 R HA 0.355 4.696 4.340 0.001 0.000 0.227 27 R C 0.908 177.213 176.300 0.009 0.000 0.905 27 R CA 0.502 56.617 56.100 0.025 0.000 1.067 27 R CB 0.454 30.771 30.300 0.028 0.000 1.078 27 R HN 0.291 nan 8.270 nan 0.000 0.516 28 A N 2.321 125.142 122.820 0.001 0.000 2.979 28 A HA -0.239 4.082 4.320 0.001 0.000 0.260 28 A C 0.673 178.240 177.584 -0.028 0.000 1.282 28 A CA 1.688 53.714 52.037 -0.019 0.000 0.971 28 A CB -2.033 16.957 19.000 -0.016 0.000 1.124 28 A HN 0.638 nan 8.150 nan 0.000 0.826 29 D N -1.449 118.940 120.400 -0.018 0.000 2.368 29 D HA 0.253 4.893 4.640 0.001 0.000 0.218 29 D C 0.553 176.834 176.300 -0.032 0.000 1.112 29 D CA 0.061 54.049 54.000 -0.021 0.000 0.834 29 D CB 0.022 40.818 40.800 -0.006 0.000 0.953 29 D HN 0.578 nan 8.370 nan 0.000 0.505 30 R N 1.219 121.685 120.500 -0.057 0.000 2.248 30 R HA 0.094 4.434 4.340 0.001 0.000 0.328 30 R C 0.614 176.851 176.300 -0.105 0.000 1.067 30 R CA -0.079 55.970 56.100 -0.086 0.000 0.924 30 R CB 0.516 30.725 30.300 -0.151 0.000 1.013 30 R HN 0.345 nan 8.270 nan 0.000 0.454 31 E N 3.042 123.193 120.200 -0.082 0.000 2.481 31 E HA -0.035 4.315 4.350 0.001 0.000 0.198 31 E C -0.385 176.158 176.600 -0.094 0.000 1.027 31 E CA 0.001 56.351 56.400 -0.083 0.000 0.900 31 E CB 0.401 30.067 29.700 -0.055 0.000 0.993 31 E HN 0.642 nan 8.360 nan 0.000 0.482 32 D N 1.593 121.931 120.400 -0.104 0.000 2.388 32 D HA 0.049 4.689 4.640 0.001 0.000 0.221 32 D C 0.593 176.805 176.300 -0.147 0.000 1.133 32 D CA -0.148 53.793 54.000 -0.099 0.000 0.831 32 D CB 0.620 41.384 40.800 -0.059 0.000 0.962 32 D HN 0.126 nan 8.370 nan 0.000 0.502 33 V N -3.420 116.357 119.914 -0.228 0.000 3.178 33 V HA 0.682 4.803 4.120 0.001 0.000 0.302 33 V C -1.492 174.325 176.094 -0.461 0.000 1.262 33 V CA -1.104 60.971 62.300 -0.374 0.000 1.030 33 V CB 2.308 33.804 31.823 -0.544 0.000 1.074 33 V HN 0.048 nan 8.190 nan 0.000 0.438 34 E N 1.133 121.030 120.200 -0.504 0.000 2.304 34 E HA 0.690 5.041 4.350 0.001 0.000 0.277 34 E C -2.131 174.420 176.600 -0.082 0.000 0.898 34 E CA -0.559 55.684 56.400 -0.262 0.000 0.764 34 E CB 2.228 31.960 29.700 0.055 0.000 1.216 34 E HN 0.687 nan 8.360 nan 0.000 0.419 35 F N 2.120 122.149 119.950 0.130 0.000 2.593 35 F HA 0.660 5.187 4.527 0.001 0.000 0.320 35 F C 0.265 176.002 175.800 -0.105 0.000 1.060 35 F CA -1.349 56.713 58.000 0.104 0.000 0.940 35 F CB 1.897 40.976 39.000 0.132 0.000 1.268 35 F HN 0.114 nan 8.300 nan 0.000 0.475 36 R N 1.625 122.165 120.500 0.067 0.000 2.532 36 R HA 0.586 4.927 4.340 0.001 0.000 0.297 36 R C -1.635 174.672 176.300 0.012 0.000 0.984 36 R CA -0.833 55.177 56.100 -0.150 0.000 0.884 36 R CB 2.222 32.236 30.300 -0.476 0.000 1.182 36 R HN 0.410 nan 8.270 nan 0.000 0.442 37 V N 3.805 123.714 119.914 -0.009 0.000 2.409 37 V HA 0.521 4.642 4.120 0.001 0.000 0.291 37 V C -0.057 176.031 176.094 -0.010 0.000 1.020 37 V CA -0.820 61.490 62.300 0.017 0.000 0.848 37 V CB 1.898 33.705 31.823 -0.027 0.000 0.990 37 V HN 0.546 nan 8.190 nan 0.000 0.430 38 V N 1.935 121.855 119.914 0.009 0.000 2.876 38 V HA 1.141 5.262 4.120 0.001 0.000 0.312 38 V C -0.005 176.100 176.094 0.020 0.000 1.085 38 V CA -0.123 62.180 62.300 0.004 0.000 0.945 38 V CB 1.505 33.329 31.823 0.001 0.000 1.017 38 V HN 1.148 nan 8.190 nan 0.000 0.428 39 G N 1.425 110.235 108.800 0.017 0.000 2.441 39 G HA2 0.571 4.531 3.960 0.001 0.000 0.294 39 G HA3 0.571 4.531 3.960 0.001 0.000 0.294 39 G C -0.259 174.657 174.900 0.025 0.000 1.393 39 G CA 0.135 45.251 45.100 0.026 0.000 0.796 39 G HN 1.591 nan 8.290 nan 0.000 0.494 40 T N -2.286 112.288 114.554 0.033 0.000 3.293 40 T HA 0.564 4.915 4.350 0.001 0.000 0.276 40 T C 0.836 175.550 174.700 0.024 0.000 1.003 40 T CA 0.989 63.107 62.100 0.030 0.000 0.916 40 T CB -0.138 68.755 68.868 0.041 0.000 1.134 40 T HN 2.309 nan 8.240 nan 0.000 0.530 41 S N 1.081 116.790 115.700 0.015 0.000 3.820 41 S HA -0.298 4.172 4.470 0.001 0.000 0.628 41 S C 1.429 176.039 174.600 0.016 0.000 2.302 41 S CA 1.766 59.973 58.200 0.011 0.000 3.868 41 S CB -1.470 61.737 63.200 0.011 0.000 0.241 41 S HN 1.496 nan 8.310 nan 0.000 0.946 42 V N 0.391 120.317 119.914 0.019 0.000 2.667 42 V HA 0.281 4.402 4.120 0.001 0.000 0.252 42 V C 1.101 177.216 176.094 0.034 0.000 1.065 42 V CA 1.914 64.229 62.300 0.024 0.000 1.083 42 V CB -0.937 30.899 31.823 0.021 0.000 0.692 42 V HN 0.576 nan 8.190 nan 0.000 0.468 43 K N 2.442 122.863 120.400 0.034 0.000 2.436 43 K HA 0.301 4.621 4.320 0.001 0.000 0.282 43 K C 0.394 177.028 176.600 0.058 0.000 1.044 43 K CA 0.533 56.845 56.287 0.041 0.000 1.028 43 K CB 0.483 33.004 32.500 0.035 0.000 0.919 43 K HN 0.674 nan 8.250 nan 0.000 0.474 44 M N 0.558 120.197 119.600 0.066 0.000 2.809 44 M HA 0.141 4.621 4.480 0.001 0.000 0.388 44 M C -0.629 175.715 176.300 0.074 0.000 1.248 44 M CA -0.821 54.534 55.300 0.092 0.000 0.885 44 M CB 0.258 32.924 32.600 0.110 0.000 1.386 44 M HN 0.287 nan 8.290 nan 0.000 0.509 45 D N 1.161 121.593 120.400 0.054 0.000 2.358 45 D HA 0.186 4.827 4.640 0.001 0.000 0.244 45 D C -1.847 174.472 176.300 0.032 0.000 1.163 45 D CA -1.172 52.850 54.000 0.038 0.000 0.945 45 D CB 0.436 41.254 40.800 0.030 0.000 1.152 45 D HN 0.071 nan 8.370 nan 0.000 0.451 46 P HA -0.205 nan 4.420 nan 0.000 0.216 46 P C 0.942 178.249 177.300 0.010 0.000 1.150 46 P CA 1.455 64.559 63.100 0.007 0.000 0.843 46 P CB 0.323 32.024 31.700 0.001 0.000 0.787 47 E N -0.347 119.862 120.200 0.015 0.000 2.008 47 E HA -0.111 4.240 4.350 0.001 0.000 0.191 47 E C 2.454 179.068 176.600 0.024 0.000 0.986 47 E CA 1.385 57.795 56.400 0.016 0.000 0.807 47 E CB -0.801 28.909 29.700 0.016 0.000 0.766 47 E HN 0.212 nan 8.360 nan 0.000 0.450 48 C N 0.941 120.260 119.300 0.031 0.000 2.398 48 C HA -0.126 4.335 4.460 0.001 0.000 0.276 48 C C 2.809 177.832 174.990 0.055 0.000 1.222 48 C CA 0.402 59.445 59.018 0.041 0.000 1.746 48 C CB -0.849 26.918 27.740 0.044 0.000 2.039 48 C HN 0.255 nan 8.230 nan 0.000 0.470 49 V N 0.744 120.695 119.914 0.061 0.000 2.282 49 V HA -0.293 3.827 4.120 0.001 0.000 0.249 49 V C 2.474 178.594 176.094 0.044 0.000 1.057 49 V CA 2.469 64.814 62.300 0.075 0.000 1.032 49 V CB -0.773 31.073 31.823 0.038 0.000 0.645 49 V HN 0.640 nan 8.190 nan 0.000 0.447 50 E N 0.128 120.340 120.200 0.020 0.000 2.031 50 E HA -0.215 4.136 4.350 0.001 0.000 0.193 50 E C 2.225 178.842 176.600 0.027 0.000 0.994 50 E CA 1.300 57.708 56.400 0.013 0.000 0.800 50 E CB -0.297 29.406 29.700 0.006 0.000 0.752 50 E HN 0.548 nan 8.360 nan 0.000 0.447 51 A N 0.789 123.626 122.820 0.030 0.000 2.076 51 A HA -0.131 4.189 4.320 0.001 0.000 0.220 51 A C 2.209 179.817 177.584 0.039 0.000 1.160 51 A CA 1.762 53.818 52.037 0.031 0.000 0.653 51 A CB -0.543 18.474 19.000 0.027 0.000 0.801 51 A HN 0.422 nan 8.150 nan 0.000 0.455 52 A N -0.794 122.059 122.820 0.055 0.000 1.878 52 A HA 0.138 4.458 4.320 0.001 0.000 0.213 52 A C 2.111 179.740 177.584 0.075 0.000 1.192 52 A CA 1.338 53.418 52.037 0.072 0.000 0.619 52 A CB -0.727 18.340 19.000 0.112 0.000 0.837 52 A HN 0.370 nan 8.150 nan 0.000 0.446 53 V N 0.605 120.564 119.914 0.075 0.000 2.515 53 V HA -0.245 3.875 4.120 0.001 0.000 0.250 53 V C 2.310 178.437 176.094 0.054 0.000 1.058 53 V CA 2.118 64.459 62.300 0.067 0.000 1.064 53 V CB -0.921 30.923 31.823 0.035 0.000 0.675 53 V HN 0.597 nan 8.190 nan 0.000 0.461 54 E N -0.188 120.039 120.200 0.045 0.000 2.051 54 E HA -0.219 4.132 4.350 0.001 0.000 0.192 54 E C 2.278 178.902 176.600 0.039 0.000 0.991 54 E CA 1.462 57.888 56.400 0.043 0.000 0.799 54 E CB -0.234 29.486 29.700 0.034 0.000 0.748 54 E HN 0.502 nan 8.360 nan 0.000 0.449 55 M N 0.330 119.949 119.600 0.032 0.000 2.202 55 M HA -0.182 4.298 4.480 0.001 0.000 0.262 55 M C 2.415 178.721 176.300 0.009 0.000 1.063 55 M CA 1.342 56.654 55.300 0.019 0.000 1.097 55 M CB -0.214 32.395 32.600 0.016 0.000 1.382 55 M HN 0.142 nan 8.290 nan 0.000 0.413 56 A N 0.152 122.980 122.820 0.014 0.000 1.929 56 A HA -0.063 4.258 4.320 0.001 0.000 0.216 56 A C 2.024 179.586 177.584 -0.037 0.000 1.176 56 A CA 1.067 53.096 52.037 -0.013 0.000 0.628 56 A CB -0.667 18.339 19.000 0.010 0.000 0.816 56 A HN 0.445 nan 8.150 nan 0.000 0.444 57 L N -0.503 120.735 121.223 0.024 0.000 2.109 57 L HA -0.151 4.189 4.340 0.001 0.000 0.207 57 L C 2.371 179.295 176.870 0.091 0.000 1.086 57 L CA 1.634 56.530 54.840 0.094 0.000 0.760 57 L CB -0.531 41.626 42.059 0.162 0.000 0.910 57 L HN 0.533 nan 8.230 nan 0.000 0.437 58 D N 0.809 121.243 120.400 0.057 0.000 2.084 58 D HA -0.208 4.433 4.640 0.001 0.000 0.194 58 D C 2.136 178.460 176.300 0.041 0.000 0.990 58 D CA 1.498 55.529 54.000 0.052 0.000 0.826 58 D CB -0.024 40.797 40.800 0.034 0.000 0.971 58 D HN 0.249 nan 8.370 nan 0.000 0.453 59 I N 0.431 121.007 120.570 0.010 0.000 2.394 59 I HA -0.180 3.990 4.170 0.001 0.000 0.251 59 I C 2.453 178.593 176.117 0.038 0.000 1.136 59 I CA 0.896 62.196 61.300 -0.000 0.000 1.425 59 I CB -0.353 37.611 38.000 -0.061 0.000 1.079 59 I HN 0.106 nan 8.210 nan 0.000 0.425 60 A N 0.486 123.290 122.820 -0.027 0.000 2.019 60 A HA -0.182 4.139 4.320 0.001 0.000 0.219 60 A C 2.181 179.804 177.584 0.065 0.000 1.164 60 A CA 1.289 53.259 52.037 -0.112 0.000 0.644 60 A CB -0.349 18.235 19.000 -0.694 0.000 0.805 60 A HN 0.353 nan 8.150 nan 0.000 0.449 61 E N 0.872 121.153 120.200 0.136 0.000 2.049 61 E HA -0.210 4.141 4.350 0.001 0.000 0.198 61 E C 1.325 177.996 176.600 0.118 0.000 1.007 61 E CA 1.693 58.190 56.400 0.162 0.000 0.809 61 E CB -0.440 29.332 29.700 0.119 0.000 0.749 61 E HN 0.683 nan 8.360 nan 0.000 0.450 62 D N -0.361 120.103 120.400 0.106 0.000 2.183 62 D HA -0.067 4.574 4.640 0.001 0.000 0.205 62 D C 1.884 178.264 176.300 0.134 0.000 0.962 62 D CA 0.295 54.353 54.000 0.098 0.000 0.849 62 D CB -0.470 40.382 40.800 0.086 0.000 0.978 62 D HN 0.059 nan 8.370 nan 0.000 0.488 63 F N 1.496 121.431 119.950 -0.025 0.000 2.084 63 F HA -0.075 4.453 4.527 0.001 0.000 0.296 63 F C 0.261 176.034 175.800 -0.045 0.000 1.111 63 F CA 1.163 59.136 58.000 -0.044 0.000 1.224 63 F CB 0.007 38.967 39.000 -0.067 0.000 0.991 63 F HN -0.121 nan 8.300 nan 0.000 0.471 64 E N 0.525 120.693 120.200 -0.052 0.000 2.326 64 E HA -0.157 4.194 4.350 0.001 0.000 0.195 64 E C -2.370 174.056 176.600 -0.290 0.000 1.367 64 E CA 0.130 56.459 56.400 -0.118 0.000 0.666 64 E CB -1.799 27.839 29.700 -0.103 0.000 1.147 64 E HN 0.272 nan 8.360 nan 0.000 0.384 65 P HA 0.097 nan 4.420 nan 0.000 0.276 65 P C 0.042 177.229 177.300 -0.188 0.000 1.261 65 P CA -0.195 62.757 63.100 -0.247 0.000 0.800 65 P CB 0.795 32.436 31.700 -0.099 0.000 1.066 66 D N -0.604 119.609 120.400 -0.312 0.000 2.333 66 D HA 0.132 4.772 4.640 0.001 0.000 0.208 66 D C 0.354 176.619 176.300 -0.059 0.000 0.984 66 D CA 1.126 55.000 54.000 -0.210 0.000 0.873 66 D CB -0.038 40.593 40.800 -0.281 0.000 0.935 66 D HN 0.388 nan 8.370 nan 0.000 0.521 67 F N -1.335 118.608 119.950 -0.012 0.000 2.799 67 F HA 0.458 4.985 4.527 0.001 0.000 0.316 67 F C -1.932 173.793 175.800 -0.126 0.000 1.155 67 F CA -1.598 56.384 58.000 -0.030 0.000 0.916 67 F CB 0.653 39.633 39.000 -0.033 0.000 1.294 67 F HN -0.370 nan 8.300 nan 0.000 0.447 68 I N 2.513 123.234 120.570 0.252 0.000 2.499 68 I HA 0.551 4.721 4.170 0.001 0.000 0.288 68 I C -1.080 175.035 176.117 -0.003 0.000 1.048 68 I CA -1.223 60.104 61.300 0.045 0.000 1.062 68 I CB 2.068 40.075 38.000 0.012 0.000 1.238 68 I HN 0.514 nan 8.210 nan 0.000 0.426 69 V N 6.301 126.095 119.914 -0.201 0.000 2.481 69 V HA 0.259 4.380 4.120 0.001 0.000 0.286 69 V C -0.890 175.233 176.094 0.048 0.000 1.042 69 V CA -0.633 61.588 62.300 -0.130 0.000 0.928 69 V CB 1.577 33.176 31.823 -0.374 0.000 0.986 69 V HN 0.519 nan 8.190 nan 0.000 0.462 70 Y N 3.110 123.437 120.300 0.044 0.000 2.334 70 Y HA 0.720 5.270 4.550 0.001 0.000 0.336 70 Y C 0.357 176.318 175.900 0.102 0.000 0.960 70 Y CA -0.414 57.726 58.100 0.067 0.000 1.164 70 Y CB 1.458 39.952 38.460 0.056 0.000 1.155 70 Y HN 0.711 nan 8.280 nan 0.000 0.478 71 G N 2.811 111.291 108.800 -0.534 0.000 2.461 71 G HA2 0.652 4.613 3.960 0.001 0.000 0.323 71 G HA3 0.652 4.613 3.960 0.001 0.000 0.323 71 G C -0.829 173.767 174.900 -0.508 0.000 1.229 71 G CA -0.481 44.423 45.100 -0.327 0.000 0.941 71 G HN 1.125 nan 8.290 nan 0.000 0.477 72 G N 1.884 110.546 108.800 -0.230 0.000 2.340 72 G HA2 0.583 4.543 3.960 0.001 0.000 0.298 72 G HA3 0.583 4.543 3.960 0.001 0.000 0.298 72 G C -3.424 171.500 174.900 0.040 0.000 1.498 72 G CA -0.740 44.295 45.100 -0.108 0.000 0.847 72 G HN 0.567 nan 8.290 nan 0.000 0.594 73 P HA 0.263 nan 4.420 nan 0.000 0.275 73 P C 0.098 177.459 177.300 0.103 0.000 1.228 73 P CA -0.024 63.128 63.100 0.086 0.000 0.786 73 P CB 0.958 32.706 31.700 0.081 0.000 0.927 74 N N 2.590 121.343 118.700 0.088 0.000 2.537 74 N HA -0.132 4.609 4.740 0.001 0.000 0.286 74 N C -1.865 173.691 175.510 0.077 0.000 1.245 74 N CA 0.051 53.143 53.050 0.070 0.000 0.704 74 N CB -1.128 37.394 38.487 0.058 0.000 0.910 74 N HN 0.277 nan 8.380 nan 0.000 0.542 75 P HA -0.012 nan 4.420 nan 0.000 0.225 75 P C 0.479 177.787 177.300 0.013 0.000 1.148 75 P CA 1.564 64.704 63.100 0.067 0.000 0.779 75 P CB 0.196 31.926 31.700 0.049 0.000 0.780 76 A N -1.431 121.388 122.820 -0.001 0.000 2.476 76 A HA 0.562 4.882 4.320 0.001 0.000 0.263 76 A C 0.870 178.443 177.584 -0.019 0.000 1.342 76 A CA -0.058 51.967 52.037 -0.021 0.000 0.926 76 A CB -0.844 18.137 19.000 -0.031 0.000 1.019 76 A HN 0.184 nan 8.150 nan 0.000 0.515 77 A N -0.216 122.601 122.820 -0.005 0.000 2.282 77 A HA 0.732 5.053 4.320 0.001 0.000 0.324 77 A C -1.633 175.943 177.584 -0.013 0.000 1.119 77 A CA -1.656 50.376 52.037 -0.009 0.000 0.880 77 A CB 0.357 19.365 19.000 0.013 0.000 1.294 77 A HN 0.112 nan 8.150 nan 0.000 0.493 78 P HA -0.137 nan 4.420 nan 0.000 0.213 78 P C 1.691 178.981 177.300 -0.017 0.000 1.170 78 P CA 2.337 65.427 63.100 -0.017 0.000 0.902 78 P CB 0.022 31.715 31.700 -0.012 0.000 0.789 79 G N 0.179 108.979 108.800 0.001 0.000 2.511 79 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 79 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 79 G C -0.764 174.106 174.900 -0.049 0.000 1.218 79 G CA 1.341 46.442 45.100 0.002 0.000 0.788 79 G HN 0.250 nan 8.290 nan 0.000 0.560 80 P HA -0.058 nan 4.420 nan 0.000 0.216 80 P C 2.265 179.469 177.300 -0.159 0.000 1.150 80 P CA 1.737 64.773 63.100 -0.107 0.000 0.843 80 P CB -0.069 31.680 31.700 0.081 0.000 0.787 81 S N -0.520 115.131 115.700 -0.083 0.000 2.368 81 S HA -0.183 4.288 4.470 0.001 0.000 0.225 81 S C 1.902 176.447 174.600 -0.091 0.000 1.030 81 S CA 1.545 59.700 58.200 -0.074 0.000 0.999 81 S CB -0.641 62.530 63.200 -0.047 0.000 0.844 81 S HN 0.119 nan 8.310 nan 0.000 0.459 82 K N 2.228 122.574 120.400 -0.090 0.000 2.009 82 K HA 0.013 4.334 4.320 0.001 0.000 0.210 82 K C 2.003 178.531 176.600 -0.121 0.000 1.049 82 K CA 1.602 57.840 56.287 -0.082 0.000 0.929 82 K CB -0.786 31.676 32.500 -0.062 0.000 0.714 82 K HN 0.243 nan 8.250 nan 0.000 0.440 83 A N 0.592 123.282 122.820 -0.217 0.000 1.972 83 A HA -0.121 4.200 4.320 0.001 0.000 0.219 83 A C 2.128 179.554 177.584 -0.263 0.000 1.169 83 A CA 1.410 53.257 52.037 -0.317 0.000 0.635 83 A CB -0.436 18.131 19.000 -0.721 0.000 0.810 83 A HN 0.306 nan 8.150 nan 0.000 0.446 84 R N -0.818 119.547 120.500 -0.224 0.000 2.096 84 R HA -0.142 4.199 4.340 0.001 0.000 0.235 84 R C 2.223 178.487 176.300 -0.059 0.000 1.127 84 R CA 1.632 57.663 56.100 -0.116 0.000 0.968 84 R CB -0.170 30.083 30.300 -0.079 0.000 0.861 84 R HN 0.790 nan 8.270 nan 0.000 0.440 85 E N 0.348 120.512 120.200 -0.060 0.000 2.051 85 E HA -0.111 4.240 4.350 0.001 0.000 0.189 85 E C 2.046 178.633 176.600 -0.022 0.000 0.979 85 E CA 0.677 57.058 56.400 -0.033 0.000 0.803 85 E CB 0.110 29.790 29.700 -0.032 0.000 0.761 85 E HN 0.188 nan 8.360 nan 0.000 0.451 86 M N 0.480 120.060 119.600 -0.033 0.000 2.106 86 M HA -0.216 4.264 4.480 0.001 0.000 0.259 86 M C 2.290 178.601 176.300 0.019 0.000 1.068 86 M CA 1.444 56.739 55.300 -0.010 0.000 1.100 86 M CB -0.282 32.308 32.600 -0.018 0.000 1.351 86 M HN 0.226 nan 8.290 nan 0.000 0.404 87 L N -0.602 120.632 121.223 0.017 0.000 2.156 87 L HA -0.098 4.242 4.340 0.001 0.000 0.208 87 L C 2.802 179.709 176.870 0.061 0.000 1.095 87 L CA 0.842 55.720 54.840 0.064 0.000 0.770 87 L CB -0.920 41.178 42.059 0.064 0.000 0.914 87 L HN 0.281 nan 8.230 nan 0.000 0.439 88 A N -0.043 122.797 122.820 0.033 0.000 1.969 88 A HA -0.221 4.100 4.320 0.001 0.000 0.218 88 A C 1.770 179.365 177.584 0.017 0.000 1.169 88 A CA 1.977 54.031 52.037 0.029 0.000 0.635 88 A CB -0.464 18.547 19.000 0.018 0.000 0.810 88 A HN 0.333 nan 8.150 nan 0.000 0.445 89 D N -0.211 120.196 120.400 0.012 0.000 2.323 89 D HA 0.034 4.674 4.640 0.001 0.000 0.209 89 D C 1.364 177.657 176.300 -0.012 0.000 0.973 89 D CA 0.825 54.825 54.000 -0.001 0.000 0.874 89 D CB 0.035 40.834 40.800 -0.001 0.000 0.930 89 D HN 0.529 nan 8.370 nan 0.000 0.521 90 S N 0.187 115.890 115.700 0.006 0.000 2.624 90 S HA 0.078 4.548 4.470 0.001 0.000 0.263 90 S C 1.041 175.563 174.600 -0.129 0.000 1.287 90 S CA -0.601 57.578 58.200 -0.033 0.000 0.990 90 S CB 1.177 64.451 63.200 0.123 0.000 0.950 90 S HN 0.186 nan 8.310 nan 0.000 0.561 91 E N -0.799 119.178 120.200 -0.372 0.000 2.476 91 E HA 0.156 4.506 4.350 0.001 0.000 0.191 91 E C -0.951 175.437 176.600 -0.353 0.000 1.064 91 E CA -0.033 56.141 56.400 -0.378 0.000 0.866 91 E CB -0.439 28.988 29.700 -0.455 0.000 0.952 91 E HN 0.652 nan 8.360 nan 0.000 0.492 92 Y N 0.796 121.115 120.300 0.032 0.000 2.342 92 Y HA 0.441 4.991 4.550 0.001 0.000 0.334 92 Y C -2.154 173.784 175.900 0.062 0.000 1.067 92 Y CA -3.554 54.573 58.100 0.045 0.000 1.128 92 Y CB 0.749 39.239 38.460 0.049 0.000 1.200 92 Y HN -0.102 nan 8.280 nan 0.000 0.464 93 P HA 0.408 nan 4.420 nan 0.000 0.271 93 P C -1.033 176.388 177.300 0.201 0.000 1.218 93 P CA -0.081 63.131 63.100 0.187 0.000 0.780 93 P CB 0.900 32.722 31.700 0.203 0.000 0.901 94 A N 1.714 124.613 122.820 0.132 0.000 2.572 94 A HA 0.689 5.009 4.320 0.001 0.000 0.295 94 A C -1.408 176.214 177.584 0.063 0.000 1.072 94 A CA -0.520 51.581 52.037 0.108 0.000 0.691 94 A CB 1.274 20.346 19.000 0.121 0.000 1.291 94 A HN 0.287 nan 8.150 nan 0.000 0.404 95 V N 2.076 122.023 119.914 0.054 0.000 2.735 95 V HA 0.516 4.637 4.120 0.001 0.000 0.310 95 V C -0.860 175.330 176.094 0.160 0.000 1.061 95 V CA -0.597 61.751 62.300 0.080 0.000 0.913 95 V CB 1.831 33.702 31.823 0.079 0.000 1.005 95 V HN 0.701 nan 8.190 nan 0.000 0.428 96 I N 4.660 125.345 120.570 0.192 0.000 2.362 96 I HA 0.432 4.603 4.170 0.001 0.000 0.289 96 I C -0.457 175.786 176.117 0.210 0.000 0.994 96 I CA -0.595 60.847 61.300 0.238 0.000 1.158 96 I CB 1.430 39.567 38.000 0.228 0.000 1.315 96 I HN 0.406 nan 8.210 nan 0.000 0.451 97 I N 5.738 126.420 120.570 0.188 0.000 2.304 97 I HA 0.635 4.806 4.170 0.001 0.000 0.291 97 I C 0.613 176.800 176.117 0.117 0.000 1.018 97 I CA 0.416 61.797 61.300 0.135 0.000 1.260 97 I CB 1.278 39.360 38.000 0.136 0.000 1.390 97 I HN 0.704 nan 8.210 nan 0.000 0.475 98 G N 4.588 113.454 108.800 0.109 0.000 2.687 98 G HA2 0.589 4.550 3.960 0.001 0.000 0.291 98 G HA3 0.589 4.550 3.960 0.001 0.000 0.291 98 G C -1.511 173.437 174.900 0.079 0.000 1.420 98 G CA -0.670 44.486 45.100 0.094 0.000 0.796 98 G HN 0.452 nan 8.290 nan 0.000 0.485 99 D N -0.739 119.704 120.400 0.071 0.000 2.539 99 D HA 0.547 5.187 4.640 0.001 0.000 0.280 99 D C 1.726 178.055 176.300 0.048 0.000 1.208 99 D CA 0.096 54.136 54.000 0.065 0.000 1.088 99 D CB 0.460 41.303 40.800 0.073 0.000 1.149 99 D HN 0.563 nan 8.370 nan 0.000 0.596 100 A N -0.496 122.352 122.820 0.046 0.000 1.917 100 A HA -0.089 4.232 4.320 0.001 0.000 0.219 100 A C -0.417 177.179 177.584 0.020 0.000 1.182 100 A CA 1.639 53.695 52.037 0.033 0.000 0.633 100 A CB -1.939 17.083 19.000 0.037 0.000 0.819 100 A HN 0.528 nan 8.150 nan 0.000 0.448 101 P HA -0.083 nan 4.420 nan 0.000 0.227 101 P C 1.233 178.532 177.300 -0.003 0.000 1.145 101 P CA 1.498 64.608 63.100 0.017 0.000 0.769 101 P CB -0.263 31.457 31.700 0.034 0.000 0.769 102 G N -1.332 107.463 108.800 -0.008 0.000 2.880 102 G HA2 -0.060 3.900 3.960 0.001 0.000 0.209 102 G HA3 -0.060 3.900 3.960 0.001 0.000 0.209 102 G C 1.234 176.077 174.900 -0.095 0.000 1.157 102 G CA -0.110 44.965 45.100 -0.041 0.000 0.779 102 G HN 0.237 nan 8.290 nan 0.000 0.539 103 L N -0.005 121.174 121.223 -0.073 0.000 2.265 103 L HA -0.037 4.304 4.340 0.001 0.000 0.215 103 L C 2.743 179.561 176.870 -0.085 0.000 1.117 103 L CA 0.831 55.617 54.840 -0.091 0.000 0.782 103 L CB -0.147 41.886 42.059 -0.042 0.000 0.914 103 L HN 0.184 nan 8.230 nan 0.000 0.441 104 K N -0.082 120.280 120.400 -0.063 0.000 2.152 104 K HA -0.133 4.188 4.320 0.001 0.000 0.206 104 K C 1.328 177.888 176.600 -0.067 0.000 1.048 104 K CA 1.504 57.759 56.287 -0.053 0.000 0.933 104 K CB -0.090 32.385 32.500 -0.041 0.000 0.721 104 K HN 0.356 nan 8.250 nan 0.000 0.447 105 V N -1.476 118.382 119.914 -0.094 0.000 2.982 105 V HA 0.212 4.333 4.120 0.001 0.000 0.368 105 V C 1.311 177.297 176.094 -0.179 0.000 1.350 105 V CA -0.356 61.881 62.300 -0.105 0.000 1.251 105 V CB 0.298 32.070 31.823 -0.085 0.000 1.284 105 V HN 0.083 nan 8.190 nan 0.000 0.533 106 K N 0.694 120.962 120.400 -0.219 0.000 2.031 106 K HA -0.138 4.183 4.320 0.001 0.000 0.205 106 K C 1.624 178.124 176.600 -0.168 0.000 1.049 106 K CA 1.948 58.018 56.287 -0.363 0.000 0.939 106 K CB -0.030 32.310 32.500 -0.267 0.000 0.717 106 K HN 0.490 nan 8.250 nan 0.000 0.438 107 D N 0.766 121.124 120.400 -0.071 0.000 2.117 107 D HA -0.187 4.453 4.640 0.001 0.000 0.197 107 D C 1.802 178.099 176.300 -0.006 0.000 0.987 107 D CA 1.126 55.119 54.000 -0.011 0.000 0.829 107 D CB 0.010 40.804 40.800 -0.009 0.000 0.961 107 D HN 0.455 nan 8.370 nan 0.000 0.460 108 E N 0.116 120.298 120.200 -0.030 0.000 2.110 108 E HA -0.140 4.210 4.350 0.001 0.000 0.193 108 E C 2.133 178.731 176.600 -0.004 0.000 0.988 108 E CA 0.683 57.071 56.400 -0.019 0.000 0.804 108 E CB 0.022 29.703 29.700 -0.033 0.000 0.745 108 E HN 0.201 nan 8.360 nan 0.000 0.458 109 M N 0.267 119.855 119.600 -0.020 0.000 2.229 109 M HA -0.112 4.369 4.480 0.001 0.000 0.264 109 M C 1.833 178.209 176.300 0.126 0.000 1.063 109 M CA 1.271 56.594 55.300 0.039 0.000 1.114 109 M CB -0.023 32.575 32.600 -0.003 0.000 1.387 109 M HN 0.111 nan 8.290 nan 0.000 0.420 110 E N -0.066 120.219 120.200 0.141 0.000 2.208 110 E HA -0.186 4.164 4.350 0.001 0.000 0.193 110 E C 1.788 178.434 176.600 0.077 0.000 0.988 110 E CA 0.770 57.260 56.400 0.149 0.000 0.828 110 E CB -0.014 29.778 29.700 0.152 0.000 0.763 110 E HN 0.540 nan 8.360 nan 0.000 0.478 111 E N 1.179 121.411 120.200 0.053 0.000 2.086 111 E HA -0.140 4.210 4.350 0.001 0.000 0.190 111 E C 1.740 178.358 176.600 0.030 0.000 0.975 111 E CA 0.478 56.897 56.400 0.032 0.000 0.813 111 E CB 0.191 29.903 29.700 0.019 0.000 0.768 111 E HN 0.212 nan 8.360 nan 0.000 0.457 112 Q N -0.586 119.234 119.800 0.033 0.000 2.500 112 Q HA -0.003 4.338 4.340 0.001 0.000 0.213 112 Q C 0.973 176.996 176.000 0.039 0.000 0.974 112 Q CA 0.590 56.410 55.803 0.029 0.000 0.918 112 Q CB 0.270 29.024 28.738 0.026 0.000 0.980 112 Q HN 0.497 nan 8.270 nan 0.000 0.505 113 G N 0.654 109.484 108.800 0.049 0.000 2.153 113 G HA2 -0.280 3.681 3.960 0.001 0.000 0.252 113 G HA3 -0.280 3.681 3.960 0.001 0.000 0.252 113 G C -0.022 174.914 174.900 0.059 0.000 0.994 113 G CA -0.065 45.064 45.100 0.048 0.000 0.698 113 G HN 0.244 nan 8.290 nan 0.000 0.521 114 L N 0.129 121.404 121.223 0.086 0.000 2.421 114 L HA 0.666 5.006 4.340 0.001 0.000 0.263 114 L C 1.273 178.215 176.870 0.120 0.000 1.122 114 L CA -0.248 54.654 54.840 0.104 0.000 0.804 114 L CB 1.192 43.323 42.059 0.119 0.000 1.150 114 L HN 0.197 nan 8.230 nan 0.000 0.457 115 G N 0.457 109.301 108.800 0.074 0.000 2.410 115 G HA2 0.584 4.545 3.960 0.001 0.000 0.330 115 G HA3 0.584 4.545 3.960 0.001 0.000 0.330 115 G C -1.605 173.331 174.900 0.059 0.000 1.142 115 G CA -0.207 44.873 45.100 -0.034 0.000 0.902 115 G HN 0.599 nan 8.290 nan 0.000 0.491 116 Y N -1.223 119.065 120.300 -0.021 0.000 2.581 116 Y HA 0.731 5.282 4.550 0.001 0.000 0.337 116 Y C -1.166 174.701 175.900 -0.055 0.000 1.108 116 Y CA -1.722 56.368 58.100 -0.017 0.000 1.033 116 Y CB 1.530 39.995 38.460 0.008 0.000 1.318 116 Y HN 0.406 nan 8.280 nan 0.000 0.459 117 I N 4.252 124.902 120.570 0.134 0.000 2.439 117 I HA 0.338 4.508 4.170 0.001 0.000 0.283 117 I C -1.272 174.920 176.117 0.124 0.000 1.023 117 I CA -0.641 60.682 61.300 0.038 0.000 1.100 117 I CB 1.675 39.597 38.000 -0.130 0.000 1.238 117 I HN 0.535 nan 8.210 nan 0.000 0.445 118 L N 7.050 128.368 121.223 0.159 0.000 2.280 118 L HA 0.473 4.814 4.340 0.001 0.000 0.287 118 L C -0.368 176.549 176.870 0.078 0.000 1.023 118 L CA -0.842 54.066 54.840 0.114 0.000 0.819 118 L CB 1.626 43.747 42.059 0.104 0.000 1.212 118 L HN 0.268 nan 8.230 nan 0.000 0.420 119 V N 4.668 124.624 119.914 0.072 0.000 2.288 119 V HA 0.158 4.279 4.120 0.001 0.000 0.266 119 V C 1.151 177.280 176.094 0.059 0.000 1.048 119 V CA -0.612 61.727 62.300 0.065 0.000 0.842 119 V CB 0.686 32.559 31.823 0.083 0.000 1.064 119 V HN 0.720 nan 8.190 nan 0.000 0.472 120 K N 5.349 125.778 120.400 0.049 0.000 2.044 120 K HA -0.108 4.213 4.320 0.001 0.000 0.210 120 K C -0.435 176.192 176.600 0.044 0.000 1.049 120 K CA 1.548 57.861 56.287 0.044 0.000 0.927 120 K CB -1.054 31.467 32.500 0.036 0.000 0.713 120 K HN 0.539 nan 8.250 nan 0.000 0.443 121 P HA -0.098 nan 4.420 nan 0.000 0.239 121 P C -0.114 177.207 177.300 0.035 0.000 1.184 121 P CA 0.752 63.867 63.100 0.025 0.000 0.760 121 P CB -0.107 31.593 31.700 0.002 0.000 0.884 122 D N 1.059 121.493 120.400 0.057 0.000 2.517 122 D HA 0.268 4.908 4.640 0.001 0.000 0.220 122 D C -0.162 176.202 176.300 0.106 0.000 1.158 122 D CA -0.240 53.808 54.000 0.080 0.000 0.992 122 D CB -0.139 40.719 40.800 0.097 0.000 1.058 122 D HN 0.015 nan 8.370 nan 0.000 0.516 123 A N 3.788 126.685 122.820 0.129 0.000 2.371 123 A HA 0.332 4.652 4.320 0.001 0.000 0.257 123 A C 0.600 178.292 177.584 0.181 0.000 1.089 123 A CA -0.574 51.554 52.037 0.153 0.000 0.794 123 A CB 0.539 19.637 19.000 0.162 0.000 1.029 123 A HN 0.678 nan 8.150 nan 0.000 0.488 124 M N 2.459 122.123 119.600 0.107 0.000 2.238 124 M HA 0.352 4.832 4.480 0.001 0.000 0.347 124 M C -0.696 175.556 176.300 -0.080 0.000 1.173 124 M CA -0.628 54.700 55.300 0.046 0.000 1.147 124 M CB 0.132 32.767 32.600 0.057 0.000 1.547 124 M HN 0.592 nan 8.290 nan 0.000 0.455 125 L N 3.829 124.900 121.223 -0.254 0.000 2.439 125 L HA 0.596 4.936 4.340 0.001 0.000 0.261 125 L C 0.572 177.372 176.870 -0.117 0.000 1.153 125 L CA -0.546 53.974 54.840 -0.534 0.000 0.808 125 L CB -0.574 41.036 42.059 -0.748 0.000 1.126 125 L HN 0.735 nan 8.230 nan 0.000 0.460 126 G N 1.064 109.929 108.800 0.107 0.000 2.778 126 G HA2 0.420 4.380 3.960 0.001 0.000 0.287 126 G HA3 0.420 4.380 3.960 0.001 0.000 0.287 126 G C 0.283 175.149 174.900 -0.057 0.000 0.747 126 G CA 0.019 45.105 45.100 -0.023 0.000 1.961 126 G HN 1.082 nan 8.290 nan 0.000 0.539 127 A N 4.287 127.040 122.820 -0.112 0.000 2.805 127 A HA 0.537 4.858 4.320 0.001 0.000 0.301 127 A C 0.637 178.134 177.584 -0.144 0.000 1.557 127 A CA -0.425 51.547 52.037 -0.109 0.000 1.254 127 A CB 0.114 19.052 19.000 -0.103 0.000 1.114 127 A HN 0.458 nan 8.150 nan 0.000 0.553 128 R N 2.051 122.503 120.500 -0.080 0.000 2.576 128 R HA 0.205 4.545 4.340 0.001 0.000 0.283 128 R C 1.049 177.355 176.300 0.010 0.000 1.493 128 R CA -0.505 55.534 56.100 -0.101 0.000 1.170 128 R CB 0.448 30.677 30.300 -0.118 0.000 1.189 128 R HN 1.004 nan 8.270 nan 0.000 0.542 129 R N 1.387 121.878 120.500 -0.015 0.000 2.506 129 R HA -0.341 4.000 4.340 0.001 0.000 0.216 129 R C 0.396 176.725 176.300 0.049 0.000 0.900 129 R CA 2.867 58.974 56.100 0.012 0.000 0.778 129 R CB 0.097 30.407 30.300 0.017 0.000 0.885 129 R HN 0.436 nan 8.270 nan 0.000 0.408 130 E N -1.479 118.788 120.200 0.111 0.000 2.333 130 E HA -0.124 4.226 4.350 0.001 0.000 0.198 130 E C 1.188 177.892 176.600 0.174 0.000 1.007 130 E CA 1.426 57.906 56.400 0.132 0.000 0.845 130 E CB -0.100 29.701 29.700 0.168 0.000 0.766 130 E HN 0.492 nan 8.360 nan 0.000 0.507 131 F N -0.736 119.201 119.950 -0.022 0.000 2.463 131 F HA 0.267 4.795 4.527 0.001 0.000 0.271 131 F C 0.268 176.016 175.800 -0.086 0.000 0.888 131 F CA -0.516 57.447 58.000 -0.062 0.000 1.149 131 F CB 0.143 39.084 39.000 -0.099 0.000 1.071 131 F HN -0.101 nan 8.300 nan 0.000 0.802 132 L N 3.829 124.900 121.223 -0.253 0.000 2.415 132 L HA 0.194 4.535 4.340 0.001 0.000 0.269 132 L C 0.098 176.847 176.870 -0.202 0.000 1.244 132 L CA -0.159 54.474 54.840 -0.345 0.000 1.113 132 L CB -1.371 40.586 42.059 -0.170 0.000 1.352 132 L HN 0.318 nan 8.230 nan 0.000 0.433 133 D N 3.116 123.384 120.400 -0.221 0.000 2.511 133 D HA 0.261 4.901 4.640 0.001 0.000 0.276 133 D C -1.970 174.274 176.300 -0.094 0.000 1.220 133 D CA -1.581 52.347 54.000 -0.120 0.000 1.077 133 D CB 0.142 40.881 40.800 -0.102 0.000 1.126 133 D HN 0.128 nan 8.370 nan 0.000 0.583 134 P HA -0.115 nan 4.420 nan 0.000 0.215 134 P C 1.815 179.096 177.300 -0.031 0.000 1.157 134 P CA 0.843 63.922 63.100 -0.035 0.000 0.868 134 P CB 0.118 31.805 31.700 -0.023 0.000 0.788 135 V N 0.036 119.926 119.914 -0.040 0.000 2.287 135 V HA -0.260 3.861 4.120 0.001 0.000 0.248 135 V C 2.546 178.622 176.094 -0.030 0.000 1.053 135 V CA 2.235 64.517 62.300 -0.029 0.000 1.027 135 V CB -1.150 30.654 31.823 -0.032 0.000 0.646 135 V HN 0.136 nan 8.190 nan 0.000 0.447 136 E N -0.276 119.872 120.200 -0.086 0.000 2.118 136 E HA -0.253 4.098 4.350 0.001 0.000 0.195 136 E C 2.108 178.721 176.600 0.022 0.000 0.992 136 E CA 1.603 57.941 56.400 -0.104 0.000 0.804 136 E CB -0.360 29.109 29.700 -0.386 0.000 0.741 136 E HN 0.432 nan 8.360 nan 0.000 0.458 137 M N 0.027 119.629 119.600 0.004 0.000 2.086 137 M HA -0.131 4.349 4.480 0.001 0.000 0.261 137 M C 2.133 178.500 176.300 0.112 0.000 1.067 137 M CA 2.026 57.369 55.300 0.071 0.000 1.116 137 M CB -0.736 31.878 32.600 0.023 0.000 1.348 137 M HN 0.226 nan 8.290 nan 0.000 0.407 138 A N 0.873 123.731 122.820 0.063 0.000 1.883 138 A HA -0.190 4.131 4.320 0.001 0.000 0.217 138 A C 2.126 179.751 177.584 0.069 0.000 1.186 138 A CA 1.864 53.935 52.037 0.058 0.000 0.624 138 A CB -1.023 17.996 19.000 0.030 0.000 0.822 138 A HN 0.612 nan 8.150 nan 0.000 0.444 139 I N -2.130 118.484 120.570 0.074 0.000 2.099 139 I HA -0.315 3.856 4.170 0.001 0.000 0.239 139 I C 2.490 178.659 176.117 0.087 0.000 1.066 139 I CA 2.179 63.524 61.300 0.074 0.000 1.324 139 I CB -0.569 37.482 38.000 0.085 0.000 1.037 139 I HN 0.548 nan 8.210 nan 0.000 0.401 140 Y N 2.321 122.631 120.300 0.016 0.000 2.114 140 Y HA -0.339 4.212 4.550 0.001 0.000 0.282 140 Y C 2.251 178.116 175.900 -0.059 0.000 1.165 140 Y CA 2.242 60.297 58.100 -0.075 0.000 1.148 140 Y CB -0.453 37.909 38.460 -0.164 0.000 0.972 140 Y HN 0.220 nan 8.280 nan 0.000 0.504 141 N N 0.130 118.901 118.700 0.118 0.000 2.289 141 N HA -0.140 4.601 4.740 0.001 0.000 0.184 141 N C 1.814 177.305 175.510 -0.033 0.000 1.016 141 N CA 1.165 54.243 53.050 0.047 0.000 0.872 141 N CB -0.443 38.107 38.487 0.106 0.000 0.973 141 N HN 0.528 nan 8.380 nan 0.000 0.433 142 A N 0.898 123.699 122.820 -0.032 0.000 1.854 142 A HA -0.123 4.198 4.320 0.001 0.000 0.214 142 A C 1.712 179.244 177.584 -0.087 0.000 1.192 142 A CA 1.456 53.473 52.037 -0.034 0.000 0.611 142 A CB -0.486 18.507 19.000 -0.012 0.000 0.832 142 A HN 0.089 nan 8.150 nan 0.000 0.442 143 D N -0.238 120.074 120.400 -0.146 0.000 2.092 143 D HA -0.158 4.483 4.640 0.001 0.000 0.193 143 D C 1.873 178.032 176.300 -0.235 0.000 0.994 143 D CA 1.520 55.408 54.000 -0.186 0.000 0.828 143 D CB -0.564 40.096 40.800 -0.233 0.000 0.963 143 D HN 0.318 nan 8.370 nan 0.000 0.450 144 L N 0.471 121.484 121.223 -0.351 0.000 2.042 144 L HA -0.116 4.224 4.340 0.001 0.000 0.210 144 L C 2.247 179.008 176.870 -0.182 0.000 1.076 144 L CA 1.601 56.261 54.840 -0.301 0.000 0.749 144 L CB -0.606 41.249 42.059 -0.341 0.000 0.893 144 L HN 0.030 nan 8.230 nan 0.000 0.432 145 M N -1.024 118.512 119.600 -0.105 0.000 2.159 145 M HA -0.255 4.226 4.480 0.001 0.000 0.263 145 M C 2.229 178.446 176.300 -0.139 0.000 1.063 145 M CA 2.019 57.299 55.300 -0.034 0.000 1.110 145 M CB -0.117 32.524 32.600 0.069 0.000 1.374 145 M HN 0.246 nan 8.290 nan 0.000 0.411 146 K N -0.023 120.308 120.400 -0.115 0.000 2.025 146 K HA -0.077 4.243 4.320 0.001 0.000 0.207 146 K C 1.487 177.994 176.600 -0.156 0.000 1.049 146 K CA 1.823 58.046 56.287 -0.106 0.000 0.933 146 K CB -0.796 31.660 32.500 -0.074 0.000 0.714 146 K HN 0.293 nan 8.250 nan 0.000 0.438 147 V N 1.214 121.024 119.914 -0.173 0.000 2.255 147 V HA -0.249 3.872 4.120 0.001 0.000 0.247 147 V C 2.327 178.276 176.094 -0.241 0.000 1.051 147 V CA 1.988 64.188 62.300 -0.167 0.000 1.018 147 V CB -0.434 31.297 31.823 -0.154 0.000 0.641 147 V HN 0.305 nan 8.190 nan 0.000 0.445 148 L N -0.418 120.565 121.223 -0.399 0.000 2.201 148 L HA -0.102 4.239 4.340 0.001 0.000 0.212 148 L C 2.577 178.864 176.870 -0.972 0.000 1.105 148 L CA 1.293 55.730 54.840 -0.672 0.000 0.775 148 L CB -0.704 40.834 42.059 -0.868 0.000 0.913 148 L HN 0.377 nan 8.230 nan 0.000 0.440 149 A N 0.046 122.366 122.820 -0.833 0.000 1.850 149 A HA 0.047 4.367 4.320 0.001 0.000 0.212 149 A C 2.461 179.959 177.584 -0.144 0.000 1.208 149 A CA 1.156 52.929 52.037 -0.441 0.000 0.609 149 A CB -0.648 18.272 19.000 -0.134 0.000 0.860 149 A HN 0.305 nan 8.150 nan 0.000 0.448 150 A N -0.227 122.540 122.820 -0.088 0.000 2.066 150 A HA -0.001 4.320 4.320 0.001 0.000 0.218 150 A C 2.265 179.936 177.584 0.146 0.000 1.157 150 A CA 2.182 54.238 52.037 0.031 0.000 0.670 150 A CB -1.078 17.943 19.000 0.034 0.000 0.804 150 A HN 0.690 nan 8.150 nan 0.000 0.453 151 T N -4.798 109.803 114.554 0.078 0.000 2.978 151 T HA 0.371 4.722 4.350 0.001 0.000 0.262 151 T C 1.489 176.297 174.700 0.179 0.000 1.063 151 T CA 1.419 63.650 62.100 0.217 0.000 1.140 151 T CB 0.103 69.013 68.868 0.071 0.000 0.886 151 T HN 1.482 nan 8.240 nan 0.000 0.470 152 G N -0.115 108.688 108.800 0.004 0.000 2.260 152 G HA2 -0.219 3.742 3.960 0.001 0.000 0.179 152 G HA3 -0.219 3.742 3.960 0.001 0.000 0.179 152 G C 0.906 175.803 174.900 -0.005 0.000 1.002 152 G CA 0.086 45.157 45.100 -0.047 0.000 0.677 152 G HN 0.400 nan 8.290 nan 0.000 0.486 153 V N 0.959 120.861 119.914 -0.020 0.000 2.392 153 V HA -0.114 4.006 4.120 0.001 0.000 0.249 153 V C 2.361 178.560 176.094 0.175 0.000 1.059 153 V CA 2.372 64.688 62.300 0.026 0.000 1.051 153 V CB -0.698 31.107 31.823 -0.031 0.000 0.658 153 V HN 0.525 nan 8.190 nan 0.000 0.455 154 F N -0.569 119.381 119.950 -0.000 0.000 2.234 154 F HA -0.124 4.404 4.527 0.001 0.000 0.299 154 F C 2.719 178.521 175.800 0.002 0.000 1.087 154 F CA 0.959 58.962 58.000 0.006 0.000 1.340 154 F CB -0.111 38.897 39.000 0.013 0.000 1.031 154 F HN 0.020 nan 8.300 nan 0.000 0.500 155 R N 0.444 121.049 120.500 0.174 0.000 2.115 155 R HA -0.098 4.243 4.340 0.001 0.000 0.226 155 R C 1.968 178.296 176.300 0.047 0.000 1.100 155 R CA 0.807 56.952 56.100 0.076 0.000 0.980 155 R CB -0.158 30.147 30.300 0.009 0.000 0.875 155 R HN 0.117 nan 8.270 nan 0.000 0.445 156 V N 0.099 120.040 119.914 0.045 0.000 2.427 156 V HA -0.189 3.931 4.120 0.001 0.000 0.248 156 V C 2.284 178.370 176.094 -0.013 0.000 1.051 156 V CA 1.326 63.632 62.300 0.010 0.000 1.048 156 V CB -0.102 31.726 31.823 0.008 0.000 0.666 156 V HN 0.136 nan 8.190 nan 0.000 0.456 157 V N -0.002 119.920 119.914 0.014 0.000 2.358 157 V HA -0.271 3.850 4.120 0.001 0.000 0.246 157 V C 2.502 178.576 176.094 -0.033 0.000 1.047 157 V CA 2.220 64.481 62.300 -0.066 0.000 1.035 157 V CB -0.651 31.174 31.823 0.003 0.000 0.658 157 V HN 0.590 nan 8.190 nan 0.000 0.452 158 Q N 0.475 120.318 119.800 0.072 0.000 2.050 158 Q HA -0.247 4.094 4.340 0.001 0.000 0.202 158 Q C 2.153 178.238 176.000 0.141 0.000 0.980 158 Q CA 2.062 57.956 55.803 0.152 0.000 0.840 158 Q CB -0.199 28.620 28.738 0.135 0.000 0.898 158 Q HN 0.731 nan 8.270 nan 0.000 0.424 159 E N 0.041 120.281 120.200 0.068 0.000 2.204 159 E HA -0.162 4.189 4.350 0.001 0.000 0.195 159 E C 1.820 178.448 176.600 0.045 0.000 0.990 159 E CA 0.880 57.311 56.400 0.052 0.000 0.821 159 E CB -0.037 29.672 29.700 0.014 0.000 0.750 159 E HN 0.467 nan 8.360 nan 0.000 0.477 160 A N 0.578 123.392 122.820 -0.010 0.000 1.898 160 A HA -0.034 4.286 4.320 0.001 0.000 0.214 160 A C 1.848 179.441 177.584 0.014 0.000 1.183 160 A CA 0.615 52.606 52.037 -0.076 0.000 0.622 160 A CB -0.559 18.301 19.000 -0.233 0.000 0.824 160 A HN 0.196 nan 8.150 nan 0.000 0.444 161 F N -0.170 119.796 119.950 0.027 0.000 2.456 161 F HA -0.096 4.432 4.527 0.001 0.000 0.298 161 F C 1.616 177.507 175.800 0.151 0.000 1.104 161 F CA 0.430 58.458 58.000 0.047 0.000 1.435 161 F CB 0.239 39.291 39.000 0.087 0.000 1.078 161 F HN 0.212 nan 8.300 nan 0.000 0.546 162 D N -0.192 120.416 120.400 0.347 0.000 2.271 162 D HA -0.119 4.521 4.640 0.001 0.000 0.206 162 D C 1.879 178.311 176.300 0.220 0.000 0.967 162 D CA 0.637 54.817 54.000 0.301 0.000 0.867 162 D CB -0.187 40.805 40.800 0.320 0.000 0.960 162 D HN 0.337 nan 8.370 nan 0.000 0.509 163 E N -0.012 120.290 120.200 0.170 0.000 2.208 163 E HA -0.105 4.245 4.350 0.001 0.000 0.193 163 E C 1.827 178.506 176.600 0.132 0.000 0.988 163 E CA 0.255 56.725 56.400 0.117 0.000 0.828 163 E CB 0.180 29.921 29.700 0.068 0.000 0.763 163 E HN 0.059 nan 8.360 nan 0.000 0.478 164 L N 0.630 121.960 121.223 0.179 0.000 2.127 164 L HA 0.033 4.374 4.340 0.001 0.000 0.203 164 L C 2.008 179.074 176.870 0.327 0.000 1.080 164 L CA 1.107 56.070 54.840 0.204 0.000 0.768 164 L CB -0.121 42.017 42.059 0.132 0.000 0.924 164 L HN 0.165 nan 8.230 nan 0.000 0.444 165 I N -0.436 120.363 120.570 0.381 0.000 2.567 165 I HA -0.208 3.963 4.170 0.001 0.000 0.257 165 I C 2.076 178.300 176.117 0.178 0.000 1.184 165 I CA 0.616 62.110 61.300 0.324 0.000 1.451 165 I CB -0.198 37.982 38.000 0.300 0.000 1.089 165 I HN 0.340 nan 8.210 nan 0.000 0.441 166 E N 0.754 121.049 120.200 0.158 0.000 2.076 166 E HA -0.122 4.228 4.350 0.001 0.000 0.190 166 E C 2.085 178.738 176.600 0.089 0.000 0.979 166 E CA 0.829 57.291 56.400 0.103 0.000 0.807 166 E CB -0.091 29.664 29.700 0.092 0.000 0.761 166 E HN 0.254 nan 8.360 nan 0.000 0.454 167 K N 0.615 121.080 120.400 0.108 0.000 2.211 167 K HA 0.052 4.373 4.320 0.001 0.000 0.203 167 K C 1.845 178.504 176.600 0.098 0.000 1.050 167 K CA 0.786 57.128 56.287 0.092 0.000 0.945 167 K CB -0.171 32.385 32.500 0.094 0.000 0.732 167 K HN 0.048 nan 8.250 nan 0.000 0.451 168 A N 1.234 124.133 122.820 0.132 0.000 2.066 168 A HA -0.112 4.208 4.320 0.001 0.000 0.218 168 A C 1.870 179.467 177.584 0.021 0.000 1.157 168 A CA 1.161 53.252 52.037 0.091 0.000 0.670 168 A CB -0.138 18.911 19.000 0.082 0.000 0.804 168 A HN 0.227 nan 8.150 nan 0.000 0.453 169 K N -0.138 120.278 120.400 0.027 0.000 2.305 169 K HA -0.002 4.318 4.320 0.001 0.000 0.199 169 K C 0.484 177.087 176.600 0.005 0.000 1.047 169 K CA 0.646 56.934 56.287 0.001 0.000 0.976 169 K CB 0.154 32.658 32.500 0.007 0.000 0.765 169 K HN 0.287 nan 8.250 nan 0.000 0.474 170 E N 1.206 121.418 120.200 0.020 0.000 2.403 170 E HA -0.040 4.310 4.350 0.001 0.000 0.187 170 E C -0.576 176.032 176.600 0.015 0.000 1.073 170 E CA 0.225 56.635 56.400 0.018 0.000 0.888 170 E CB -0.326 29.390 29.700 0.026 0.000 1.035 170 E HN 0.111 nan 8.360 nan 0.000 0.471 171 D N 1.676 122.081 120.400 0.008 0.000 2.733 171 D HA -0.220 4.420 4.640 0.001 0.000 0.228 171 D C -0.642 175.667 176.300 0.016 0.000 1.182 171 D CA 1.084 55.086 54.000 0.004 0.000 0.620 171 D CB -0.872 39.923 40.800 -0.009 0.000 1.027 171 D HN 0.383 nan 8.370 nan 0.000 0.415 172 E N -0.258 119.961 120.200 0.031 0.000 2.934 172 E HA 0.229 4.579 4.350 0.001 0.000 0.343 172 E C -0.301 176.329 176.600 0.050 0.000 1.148 172 E CA -0.256 56.165 56.400 0.034 0.000 0.803 172 E CB 0.766 30.481 29.700 0.024 0.000 1.541 172 E HN 0.188 nan 8.360 nan 0.000 0.380 173 I N 2.783 123.395 120.570 0.070 0.000 2.291 173 I HA 0.140 4.311 4.170 0.001 0.000 0.292 173 I C 0.446 176.602 176.117 0.065 0.000 1.064 173 I CA -0.156 61.197 61.300 0.088 0.000 1.269 173 I CB 0.680 38.770 38.000 0.150 0.000 1.418 173 I HN 0.274 nan 8.210 nan 0.000 0.485 174 S N 3.449 119.177 115.700 0.046 0.000 2.651 174 S HA 0.333 4.803 4.470 0.001 0.000 0.291 174 S C 0.784 175.400 174.600 0.026 0.000 1.141 174 S CA -0.864 57.356 58.200 0.033 0.000 1.027 174 S CB 1.708 64.922 63.200 0.023 0.000 1.043 174 S HN 0.613 nan 8.310 nan 0.000 0.530 175 E N 1.020 121.232 120.200 0.021 0.000 2.273 175 E HA -0.193 4.158 4.350 0.001 0.000 0.198 175 E C 1.118 177.717 176.600 -0.002 0.000 1.002 175 E CA 1.176 57.583 56.400 0.012 0.000 0.828 175 E CB -0.320 29.389 29.700 0.015 0.000 0.747 175 E HN 0.557 nan 8.360 nan 0.000 0.491 176 N N 0.945 119.646 118.700 0.001 0.000 2.409 176 N HA -0.090 4.651 4.740 0.001 0.000 0.179 176 N C 0.611 176.114 175.510 -0.012 0.000 1.032 176 N CA 0.824 53.870 53.050 -0.006 0.000 0.898 176 N CB 0.128 38.615 38.487 0.000 0.000 0.971 176 N HN 0.170 nan 8.380 nan 0.000 0.441 177 D N 0.391 120.790 120.400 -0.002 0.000 2.349 177 D HA 0.155 4.796 4.640 0.001 0.000 0.214 177 D C 0.524 176.813 176.300 -0.017 0.000 1.063 177 D CA 0.003 54.004 54.000 0.002 0.000 0.847 177 D CB 0.581 41.398 40.800 0.028 0.000 0.933 177 D HN 0.168 nan 8.370 nan 0.000 0.513 178 L N 2.532 123.734 121.223 -0.035 0.000 2.395 178 L HA 0.265 4.605 4.340 0.001 0.000 0.269 178 L C -1.883 174.909 176.870 -0.130 0.000 1.133 178 L CA -1.607 53.190 54.840 -0.071 0.000 0.812 178 L CB 0.701 42.728 42.059 -0.054 0.000 1.125 178 L HN -0.172 nan 8.230 nan 0.000 0.452 179 P HA 0.142 nan 4.420 nan 0.000 0.275 179 P C -1.313 175.737 177.300 -0.416 0.000 1.227 179 P CA -0.421 62.531 63.100 -0.248 0.000 0.781 179 P CB 0.871 32.412 31.700 -0.265 0.000 0.906 180 K N 2.774 122.888 120.400 -0.476 0.000 2.992 180 K HA 0.385 4.706 4.320 0.001 0.000 0.178 180 K C -0.681 175.653 176.600 -0.444 0.000 1.122 180 K CA -0.210 55.553 56.287 -0.873 0.000 0.926 180 K CB 0.504 32.620 32.500 -0.641 0.000 1.121 180 K HN 0.403 nan 8.250 nan 0.000 0.610 181 L N 0.825 121.874 121.223 -0.290 0.000 2.334 181 L HA 0.626 4.966 4.340 0.001 0.000 0.273 181 L C -0.396 176.524 176.870 0.084 0.000 1.013 181 L CA -1.357 53.441 54.840 -0.070 0.000 0.816 181 L CB 2.136 44.139 42.059 -0.092 0.000 1.278 181 L HN -0.033 nan 8.230 nan 0.000 0.431 182 V N 4.008 123.969 119.914 0.079 0.000 2.385 182 V HA 0.325 4.446 4.120 0.001 0.000 0.277 182 V C -0.050 176.074 176.094 0.050 0.000 1.012 182 V CA -0.430 61.927 62.300 0.093 0.000 0.832 182 V CB 1.350 33.233 31.823 0.101 0.000 1.028 182 V HN 0.419 nan 8.190 nan 0.000 0.436 183 I N 5.294 125.890 120.570 0.043 0.000 2.474 183 I HA 0.563 4.733 4.170 0.001 0.000 0.287 183 I C 0.136 176.273 176.117 0.033 0.000 1.048 183 I CA 0.364 61.684 61.300 0.032 0.000 1.383 183 I CB 1.182 39.201 38.000 0.032 0.000 1.412 183 I HN 0.779 nan 8.210 nan 0.000 0.531 184 D N 5.514 125.930 120.400 0.026 0.000 2.792 184 D HA 0.108 4.748 4.640 0.001 0.000 0.335 184 D C 0.622 176.934 176.300 0.020 0.000 1.353 184 D CA -0.707 53.307 54.000 0.023 0.000 0.839 184 D CB 1.189 42.004 40.800 0.024 0.000 1.396 184 D HN 0.287 nan 8.370 nan 0.000 0.479 185 R N 0.124 120.634 120.500 0.016 0.000 2.112 185 R HA -0.171 4.170 4.340 0.001 0.000 0.242 185 R C 1.001 177.312 176.300 0.018 0.000 1.137 185 R CA 1.796 57.904 56.100 0.014 0.000 0.944 185 R CB -0.799 29.506 30.300 0.009 0.000 0.857 185 R HN 0.482 nan 8.270 nan 0.000 0.435 186 N N 0.110 118.820 118.700 0.017 0.000 2.519 186 N HA -0.093 4.647 4.740 0.001 0.000 0.186 186 N C 1.362 176.883 175.510 0.019 0.000 1.062 186 N CA 1.358 54.418 53.050 0.016 0.000 0.910 186 N CB -0.194 38.301 38.487 0.014 0.000 0.958 186 N HN 0.348 nan 8.380 nan 0.000 0.445 187 T N 1.746 116.313 114.554 0.022 0.000 2.746 187 T HA -0.031 4.320 4.350 0.001 0.000 0.267 187 T C 2.136 176.851 174.700 0.026 0.000 1.039 187 T CA 0.602 62.714 62.100 0.020 0.000 1.142 187 T CB -0.152 68.728 68.868 0.020 0.000 0.866 187 T HN 0.197 nan 8.240 nan 0.000 0.444 188 L N 0.607 121.856 121.223 0.042 0.000 2.187 188 L HA -0.064 4.277 4.340 0.001 0.000 0.213 188 L C 2.394 179.295 176.870 0.052 0.000 1.100 188 L CA 0.842 55.721 54.840 0.065 0.000 0.765 188 L CB -0.695 41.434 42.059 0.117 0.000 0.904 188 L HN 0.288 nan 8.230 nan 0.000 0.437 189 L N 0.158 121.401 121.223 0.033 0.000 2.081 189 L HA -0.205 4.135 4.340 0.001 0.000 0.212 189 L C 1.623 178.502 176.870 0.016 0.000 1.080 189 L CA 1.361 56.214 54.840 0.021 0.000 0.754 189 L CB -0.458 41.609 42.059 0.012 0.000 0.893 189 L HN 0.467 nan 8.230 nan 0.000 0.433 190 E N 0.168 120.376 120.200 0.014 0.000 2.598 190 E HA 0.281 4.631 4.350 0.001 0.000 0.233 190 E C -0.027 176.576 176.600 0.005 0.000 1.173 190 E CA -0.259 56.146 56.400 0.007 0.000 1.473 190 E CB 0.456 30.159 29.700 0.004 0.000 1.398 190 E HN 0.398 nan 8.360 nan 0.000 0.431 191 R N 0.140 120.646 120.500 0.009 0.000 2.962 191 R HA 0.373 4.714 4.340 0.001 0.000 0.256 191 R C -0.300 176.000 176.300 0.001 0.000 1.199 191 R CA -0.860 55.239 56.100 -0.001 0.000 1.012 191 R CB 1.019 31.316 30.300 -0.006 0.000 1.289 191 R HN 0.111 nan 8.270 nan 0.000 0.462 192 E N 0.361 120.550 120.200 -0.020 0.000 3.029 192 E HA 0.030 4.381 4.350 0.001 0.000 0.196 192 E C -0.003 176.557 176.600 -0.067 0.000 0.973 192 E CA 0.001 56.389 56.400 -0.020 0.000 1.242 192 E CB 1.181 30.870 29.700 -0.019 0.000 1.056 192 E HN 0.475 nan 8.360 nan 0.000 0.469 193 E N 0.470 120.594 120.200 -0.127 0.000 2.049 193 E HA -0.137 4.213 4.350 0.001 0.000 0.198 193 E C -0.260 176.050 176.600 -0.484 0.000 1.007 193 E CA 1.339 57.528 56.400 -0.351 0.000 0.809 193 E CB 0.126 29.529 29.700 -0.495 0.000 0.749 193 E HN 0.082 nan 8.360 nan 0.000 0.450 194 F N 0.308 120.255 119.950 -0.005 0.000 2.415 194 F HA 0.265 4.792 4.527 0.001 0.000 0.348 194 F C 1.341 177.138 175.800 -0.005 0.000 1.119 194 F CA -0.394 57.604 58.000 -0.003 0.000 1.069 194 F CB 1.435 40.432 39.000 -0.005 0.000 1.124 194 F HN -0.010 nan 8.300 nan 0.000 0.472 195 E N 1.849 122.147 120.200 0.163 0.000 2.158 195 E HA -0.139 4.212 4.350 0.001 0.000 0.191 195 E C 0.270 176.930 176.600 0.100 0.000 0.982 195 E CA 0.322 56.780 56.400 0.096 0.000 0.823 195 E CB 0.162 29.903 29.700 0.070 0.000 0.766 195 E HN 0.601 nan 8.360 nan 0.000 0.468 196 N N 0.760 119.544 118.700 0.140 0.000 2.434 196 N HA 0.058 4.798 4.740 0.001 0.000 0.272 196 N C -1.676 173.860 175.510 0.044 0.000 1.040 196 N CA -1.634 51.472 53.050 0.093 0.000 0.956 196 N CB 1.437 39.988 38.487 0.106 0.000 1.108 196 N HN -0.157 nan 8.380 nan 0.000 0.481 197 P HA -0.181 nan 4.420 nan 0.000 0.214 197 P C 0.633 177.789 177.300 -0.239 0.000 1.162 197 P CA 1.531 64.523 63.100 -0.180 0.000 0.879 197 P CB -0.071 31.435 31.700 -0.325 0.000 0.786 198 Y N 0.709 120.975 120.300 -0.056 0.000 2.315 198 Y HA -0.068 4.482 4.550 0.001 0.000 0.288 198 Y C 2.875 178.675 175.900 -0.166 0.000 1.154 198 Y CA 1.158 59.206 58.100 -0.088 0.000 1.229 198 Y CB -1.620 36.801 38.460 -0.064 0.000 0.980 198 Y HN -0.009 nan 8.280 nan 0.000 0.540 199 A N -0.376 122.391 122.820 -0.088 0.000 1.969 199 A HA -0.188 4.133 4.320 0.001 0.000 0.218 199 A C 2.334 179.450 177.584 -0.780 0.000 1.169 199 A CA 1.546 53.367 52.037 -0.361 0.000 0.635 199 A CB -0.673 18.158 19.000 -0.282 0.000 0.810 199 A HN 0.524 nan 8.150 nan 0.000 0.445 200 M N 0.349 119.639 119.600 -0.517 0.000 2.123 200 M HA -0.105 4.376 4.480 0.001 0.000 0.263 200 M C 2.071 178.234 176.300 -0.229 0.000 1.069 200 M CA 2.238 57.309 55.300 -0.380 0.000 1.133 200 M CB -0.196 32.388 32.600 -0.026 0.000 1.356 200 M HN 0.390 nan 8.290 nan 0.000 0.415 201 V N -1.790 118.033 119.914 -0.153 0.000 2.913 201 V HA -0.148 3.972 4.120 0.001 0.000 0.260 201 V C 1.803 177.846 176.094 -0.086 0.000 1.098 201 V CA 1.559 63.808 62.300 -0.085 0.000 1.121 201 V CB -1.009 30.787 31.823 -0.045 0.000 0.714 201 V HN 0.457 nan 8.190 nan 0.000 0.487 202 K N 0.886 121.204 120.400 -0.136 0.000 2.116 202 K HA 0.202 4.523 4.320 0.001 0.000 0.203 202 K C 2.444 178.952 176.600 -0.153 0.000 1.052 202 K CA 1.242 57.454 56.287 -0.125 0.000 0.952 202 K CB -0.362 32.053 32.500 -0.141 0.000 0.729 202 K HN 0.568 nan 8.250 nan 0.000 0.446 203 A N 1.232 123.898 122.820 -0.256 0.000 1.898 203 A HA -0.151 4.170 4.320 0.001 0.000 0.216 203 A C 2.107 179.651 177.584 -0.066 0.000 1.181 203 A CA 1.416 53.349 52.037 -0.174 0.000 0.620 203 A CB -0.411 18.454 19.000 -0.225 0.000 0.819 203 A HN 0.160 nan 8.150 nan 0.000 0.442 204 M N -0.477 119.085 119.600 -0.062 0.000 2.175 204 M HA -0.095 4.385 4.480 0.001 0.000 0.264 204 M C 2.468 178.753 176.300 -0.026 0.000 1.063 204 M CA 1.381 56.666 55.300 -0.024 0.000 1.119 204 M CB -0.328 32.260 32.600 -0.020 0.000 1.377 204 M HN 0.456 nan 8.290 nan 0.000 0.415 205 A N 0.296 123.094 122.820 -0.038 0.000 1.898 205 A HA -0.027 4.294 4.320 0.001 0.000 0.216 205 A C 2.363 179.929 177.584 -0.029 0.000 1.181 205 A CA 1.819 53.839 52.037 -0.028 0.000 0.620 205 A CB -0.935 18.047 19.000 -0.030 0.000 0.819 205 A HN 0.482 nan 8.150 nan 0.000 0.442 206 A N -0.364 122.431 122.820 -0.041 0.000 1.933 206 A HA 0.005 4.326 4.320 0.001 0.000 0.218 206 A C 2.133 179.696 177.584 -0.035 0.000 1.175 206 A CA 1.411 53.422 52.037 -0.042 0.000 0.628 206 A CB -0.501 18.466 19.000 -0.055 0.000 0.814 206 A HN 0.469 nan 8.150 nan 0.000 0.444 207 L N -1.037 120.171 121.223 -0.026 0.000 2.156 207 L HA -0.127 4.214 4.340 0.001 0.000 0.208 207 L C 2.604 179.470 176.870 -0.007 0.000 1.095 207 L CA 1.465 56.295 54.840 -0.017 0.000 0.770 207 L CB -0.387 41.668 42.059 -0.005 0.000 0.914 207 L HN 0.473 nan 8.230 nan 0.000 0.439 208 E N 1.274 121.471 120.200 -0.005 0.000 2.051 208 E HA -0.210 4.140 4.350 0.001 0.000 0.192 208 E C 2.071 178.674 176.600 0.004 0.000 0.991 208 E CA 1.529 57.930 56.400 0.002 0.000 0.799 208 E CB -0.208 29.492 29.700 0.001 0.000 0.748 208 E HN 0.389 nan 8.360 nan 0.000 0.449 209 I N 0.517 121.086 120.570 -0.002 0.000 2.163 209 I HA -0.299 3.871 4.170 0.001 0.000 0.243 209 I C 2.437 178.559 176.117 0.008 0.000 1.085 209 I CA 1.129 62.431 61.300 0.003 0.000 1.347 209 I CB -0.555 37.441 38.000 -0.006 0.000 1.044 209 I HN 0.219 nan 8.210 nan 0.000 0.408 210 A N 0.344 123.161 122.820 -0.005 0.000 1.908 210 A HA -0.292 4.028 4.320 0.001 0.000 0.218 210 A C 2.330 179.931 177.584 0.029 0.000 1.181 210 A CA 2.119 54.154 52.037 -0.003 0.000 0.627 210 A CB -0.716 18.266 19.000 -0.031 0.000 0.818 210 A HN 0.520 nan 8.150 nan 0.000 0.445 211 E N -0.077 120.138 120.200 0.024 0.000 2.051 211 E HA -0.226 4.125 4.350 0.001 0.000 0.192 211 E C 1.466 178.092 176.600 0.043 0.000 0.991 211 E CA 1.342 57.763 56.400 0.035 0.000 0.799 211 E CB -0.171 29.544 29.700 0.026 0.000 0.748 211 E HN 0.576 nan 8.360 nan 0.000 0.449 212 N N 0.238 118.960 118.700 0.036 0.000 2.443 212 N HA -0.114 4.626 4.740 0.001 0.000 0.184 212 N C 1.705 177.247 175.510 0.052 0.000 1.037 212 N CA 0.609 53.681 53.050 0.038 0.000 0.896 212 N CB -0.001 38.504 38.487 0.029 0.000 0.959 212 N HN 0.093 nan 8.380 nan 0.000 0.442 213 V N 1.255 121.209 119.914 0.067 0.000 2.515 213 V HA -0.151 3.969 4.120 0.001 0.000 0.250 213 V C 2.434 178.584 176.094 0.094 0.000 1.058 213 V CA 1.458 63.816 62.300 0.096 0.000 1.064 213 V CB -0.874 31.036 31.823 0.145 0.000 0.675 213 V HN 0.257 nan 8.190 nan 0.000 0.461 214 A N 0.367 123.240 122.820 0.087 0.000 1.873 214 A HA -0.313 4.008 4.320 0.001 0.000 0.218 214 A C 2.010 179.635 177.584 0.069 0.000 1.193 214 A CA 2.365 54.450 52.037 0.080 0.000 0.629 214 A CB -0.773 18.273 19.000 0.076 0.000 0.826 214 A HN 0.518 nan 8.150 nan 0.000 0.447 215 D N -0.420 120.017 120.400 0.061 0.000 2.123 215 D HA -0.107 4.533 4.640 0.001 0.000 0.196 215 D C 2.089 178.417 176.300 0.048 0.000 0.992 215 D CA 1.475 55.508 54.000 0.055 0.000 0.833 215 D CB -0.513 40.314 40.800 0.045 0.000 0.954 215 D HN 0.235 nan 8.370 nan 0.000 0.455 216 V N 0.653 120.594 119.914 0.044 0.000 2.287 216 V HA -0.231 3.889 4.120 0.001 0.000 0.248 216 V C 2.485 178.589 176.094 0.016 0.000 1.053 216 V CA 1.804 64.124 62.300 0.033 0.000 1.027 216 V CB -0.676 31.172 31.823 0.042 0.000 0.646 216 V HN 0.134 nan 8.190 nan 0.000 0.447 217 S N -0.260 115.453 115.700 0.023 0.000 2.382 217 S HA -0.143 4.327 4.470 0.001 0.000 0.228 217 S C 1.999 176.557 174.600 -0.071 0.000 1.027 217 S CA 1.396 59.583 58.200 -0.021 0.000 0.991 217 S CB -0.173 63.023 63.200 -0.007 0.000 0.823 217 S HN 0.379 nan 8.310 nan 0.000 0.469 218 V N 1.680 121.599 119.914 0.009 0.000 2.270 218 V HA -0.176 3.945 4.120 0.001 0.000 0.245 218 V C 2.476 178.603 176.094 0.055 0.000 1.043 218 V CA 1.880 64.232 62.300 0.087 0.000 1.014 218 V CB -0.583 31.342 31.823 0.170 0.000 0.645 218 V HN 0.520 nan 8.190 nan 0.000 0.447 219 E N 0.219 120.445 120.200 0.043 0.000 2.097 219 E HA -0.230 4.120 4.350 0.001 0.000 0.196 219 E C 2.167 178.766 176.600 -0.003 0.000 1.000 219 E CA 1.623 58.046 56.400 0.038 0.000 0.804 219 E CB -0.399 29.320 29.700 0.031 0.000 0.740 219 E HN 0.601 nan 8.360 nan 0.000 0.454 220 G N -0.620 108.149 108.800 -0.052 0.000 2.551 220 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 220 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 220 G C 1.502 176.255 174.900 -0.246 0.000 1.137 220 G CA 0.540 45.593 45.100 -0.078 0.000 0.798 220 G HN 0.347 nan 8.290 nan 0.000 0.536 221 C N -0.493 118.568 119.300 -0.399 0.000 2.512 221 C HA 0.385 4.846 4.460 0.001 0.000 0.276 221 C C 1.948 176.443 174.990 -0.825 0.000 1.368 221 C CA 0.173 58.752 59.018 -0.732 0.000 1.755 221 C CB -0.712 26.413 27.740 -1.026 0.000 2.008 221 C HN 0.379 nan 8.230 nan 0.000 0.511 222 F N -1.188 118.716 119.950 -0.076 0.000 2.463 222 F HA 0.198 4.726 4.527 0.001 0.000 0.271 222 F C 2.053 177.835 175.800 -0.029 0.000 0.888 222 F CA 0.273 58.241 58.000 -0.053 0.000 1.149 222 F CB -1.319 37.662 39.000 -0.032 0.000 1.071 222 F HN -0.194 nan 8.300 nan 0.000 0.802 223 V N 0.274 120.296 119.914 0.181 0.000 2.214 223 V HA -0.233 3.887 4.120 0.001 0.000 0.244 223 V C 0.783 176.927 176.094 0.083 0.000 1.045 223 V CA 1.712 64.078 62.300 0.111 0.000 0.993 223 V CB -0.625 31.251 31.823 0.089 0.000 0.633 223 V HN 0.191 nan 8.190 nan 0.000 0.449 224 E N 0.347 120.592 120.200 0.075 0.000 2.417 224 E HA -0.023 4.327 4.350 0.001 0.000 0.261 224 E C 0.487 177.189 176.600 0.170 0.000 1.000 224 E CA 0.330 56.793 56.400 0.106 0.000 0.919 224 E CB 0.643 30.411 29.700 0.113 0.000 0.955 224 E HN 0.266 nan 8.360 nan 0.000 0.455 225 Q N 2.533 122.442 119.800 0.181 0.000 2.189 225 Q HA 0.076 4.416 4.340 0.001 0.000 0.223 225 Q C -0.722 175.438 176.000 0.267 0.000 0.828 225 Q CA -0.023 55.930 55.803 0.249 0.000 0.967 225 Q CB 0.602 29.421 28.738 0.135 0.000 1.139 225 Q HN 0.542 nan 8.270 nan 0.000 0.497 226 D N 1.659 122.141 120.400 0.136 0.000 2.365 226 D HA 0.024 4.664 4.640 0.001 0.000 0.237 226 D C 1.153 177.257 176.300 -0.327 0.000 1.190 226 D CA 0.086 54.062 54.000 -0.039 0.000 0.867 226 D CB 0.810 41.587 40.800 -0.038 0.000 1.050 226 D HN -0.084 nan 8.370 nan 0.000 0.491 227 K N 3.338 123.404 120.400 -0.556 0.000 2.077 227 K HA -0.231 4.090 4.320 0.001 0.000 0.213 227 K C 0.863 177.046 176.600 -0.695 0.000 1.051 227 K CA 1.305 56.941 56.287 -1.086 0.000 0.929 227 K CB 0.161 32.363 32.500 -0.496 0.000 0.715 227 K HN 0.436 nan 8.250 nan 0.000 0.451 228 E N 0.019 120.007 120.200 -0.352 0.000 2.455 228 E HA -0.169 4.182 4.350 0.001 0.000 0.202 228 E C 1.636 178.121 176.600 -0.192 0.000 1.045 228 E CA 0.968 57.236 56.400 -0.220 0.000 0.872 228 E CB 0.062 29.680 29.700 -0.136 0.000 0.792 228 E HN 0.417 nan 8.360 nan 0.000 0.542 229 R N -1.188 119.176 120.500 -0.228 0.000 2.444 229 R HA 0.069 4.410 4.340 0.001 0.000 0.201 229 R C 2.259 178.517 176.300 -0.070 0.000 0.861 229 R CA 0.281 56.308 56.100 -0.121 0.000 1.034 229 R CB -0.137 30.126 30.300 -0.062 0.000 1.347 229 R HN 0.260 nan 8.270 nan 0.000 0.659 230 Y N -0.568 119.693 120.300 -0.064 0.000 2.439 230 Y HA 0.014 4.564 4.550 0.001 0.000 0.292 230 Y C 1.642 177.470 175.900 -0.120 0.000 1.130 230 Y CA 0.234 58.284 58.100 -0.084 0.000 1.254 230 Y CB -0.315 38.102 38.460 -0.071 0.000 1.000 230 Y HN -0.281 nan 8.280 nan 0.000 0.554 231 V N 1.790 121.741 119.914 0.061 0.000 2.358 231 V HA -0.136 3.985 4.120 0.001 0.000 0.246 231 V C -0.341 175.647 176.094 -0.177 0.000 1.047 231 V CA 1.681 63.987 62.300 0.010 0.000 1.035 231 V CB -1.574 30.214 31.823 -0.058 0.000 0.658 231 V HN 0.300 nan 8.190 nan 0.000 0.452 232 P HA -0.068 nan 4.420 nan 0.000 0.217 232 P C 1.822 179.014 177.300 -0.180 0.000 1.151 232 P CA 1.399 64.395 63.100 -0.172 0.000 0.828 232 P CB 0.003 31.636 31.700 -0.111 0.000 0.788 233 I N -0.557 119.943 120.570 -0.117 0.000 2.252 233 I HA -0.181 3.989 4.170 0.001 0.000 0.245 233 I C 2.213 178.251 176.117 -0.132 0.000 1.102 233 I CA 1.324 62.572 61.300 -0.088 0.000 1.385 233 I CB -0.807 37.177 38.000 -0.028 0.000 1.064 233 I HN -0.117 nan 8.210 nan 0.000 0.414 234 V N -0.981 118.818 119.914 -0.191 0.000 2.759 234 V HA -0.069 4.052 4.120 0.001 0.000 0.256 234 V C 2.397 178.200 176.094 -0.484 0.000 1.080 234 V CA 1.509 63.668 62.300 -0.236 0.000 1.101 234 V CB -1.073 30.642 31.823 -0.181 0.000 0.698 234 V HN 0.314 nan 8.190 nan 0.000 0.477 235 A N 1.559 123.887 122.820 -0.820 0.000 1.975 235 A HA -0.033 4.288 4.320 0.001 0.000 0.215 235 A C 2.536 179.969 177.584 -0.252 0.000 1.170 235 A CA 1.692 53.115 52.037 -1.024 0.000 0.656 235 A CB -0.763 17.581 19.000 -1.093 0.000 0.821 235 A HN 0.871 nan 8.150 nan 0.000 0.449 236 S N 0.230 115.832 115.700 -0.164 0.000 2.423 236 S HA 0.071 4.542 4.470 0.001 0.000 0.231 236 S C 1.983 176.614 174.600 0.053 0.000 1.014 236 S CA 1.200 59.380 58.200 -0.034 0.000 0.965 236 S CB -0.452 62.724 63.200 -0.039 0.000 0.785 236 S HN 0.786 nan 8.310 nan 0.000 0.495 237 A N 1.286 124.160 122.820 0.089 0.000 1.929 237 A HA 0.013 4.333 4.320 0.001 0.000 0.216 237 A C 1.986 179.760 177.584 0.317 0.000 1.176 237 A CA 1.438 53.584 52.037 0.183 0.000 0.628 237 A CB -0.967 18.148 19.000 0.191 0.000 0.816 237 A HN 0.630 nan 8.150 nan 0.000 0.444 238 H N -0.002 119.180 119.070 0.187 0.000 2.462 238 H HA 0.039 4.595 4.556 0.001 0.000 0.292 238 H C 1.817 177.267 175.328 0.204 0.000 1.049 238 H CA 1.310 57.553 56.048 0.326 0.000 1.334 238 H CB 0.134 30.165 29.762 0.448 0.000 1.404 238 H HN 0.441 nan 8.280 nan 0.000 0.544 239 E N -0.121 120.223 120.200 0.241 0.000 2.274 239 E HA -0.087 4.264 4.350 0.001 0.000 0.194 239 E C 1.951 178.604 176.600 0.089 0.000 0.996 239 E CA 0.520 57.002 56.400 0.137 0.000 0.840 239 E CB -0.013 29.740 29.700 0.089 0.000 0.772 239 E HN 0.552 nan 8.360 nan 0.000 0.491 240 M N -0.355 119.302 119.600 0.095 0.000 2.123 240 M HA -0.085 4.395 4.480 0.001 0.000 0.263 240 M C 2.295 178.612 176.300 0.027 0.000 1.069 240 M CA 1.042 56.376 55.300 0.057 0.000 1.133 240 M CB -0.174 32.465 32.600 0.065 0.000 1.356 240 M HN 0.041 nan 8.290 nan 0.000 0.415 241 M N 0.280 119.896 119.600 0.027 0.000 2.229 241 M HA -0.131 4.350 4.480 0.001 0.000 0.264 241 M C 2.062 178.302 176.300 -0.101 0.000 1.063 241 M CA 1.696 56.944 55.300 -0.087 0.000 1.114 241 M CB -0.454 31.986 32.600 -0.267 0.000 1.387 241 M HN 0.088 nan 8.290 nan 0.000 0.420 242 R N -0.341 120.137 120.500 -0.037 0.000 2.092 242 R HA -0.138 4.203 4.340 0.001 0.000 0.231 242 R C 1.882 178.167 176.300 -0.025 0.000 1.119 242 R CA 1.246 57.331 56.100 -0.026 0.000 0.970 242 R CB -0.056 30.261 30.300 0.027 0.000 0.864 242 R HN 0.177 nan 8.270 nan 0.000 0.440 243 K N 0.433 120.826 120.400 -0.012 0.000 2.057 243 K HA -0.050 4.270 4.320 0.001 0.000 0.206 243 K C 2.035 178.617 176.600 -0.030 0.000 1.050 243 K CA 1.360 57.639 56.287 -0.014 0.000 0.935 243 K CB -0.407 32.090 32.500 -0.004 0.000 0.715 243 K HN 0.280 nan 8.250 nan 0.000 0.439 244 A N 1.529 124.325 122.820 -0.040 0.000 1.908 244 A HA -0.135 4.186 4.320 0.001 0.000 0.218 244 A C 2.420 179.964 177.584 -0.065 0.000 1.181 244 A CA 2.216 54.221 52.037 -0.053 0.000 0.627 244 A CB -0.617 18.345 19.000 -0.063 0.000 0.818 244 A HN 0.313 nan 8.150 nan 0.000 0.445 245 A N -0.126 122.647 122.820 -0.078 0.000 1.877 245 A HA -0.179 4.141 4.320 0.001 0.000 0.216 245 A C 1.905 179.457 177.584 -0.052 0.000 1.186 245 A CA 1.617 53.608 52.037 -0.078 0.000 0.620 245 A CB -0.585 18.362 19.000 -0.089 0.000 0.822 245 A HN 0.642 nan 8.150 nan 0.000 0.443 246 E N -0.355 119.821 120.200 -0.041 0.000 2.153 246 E HA -0.144 4.207 4.350 0.001 0.000 0.194 246 E C 1.949 178.528 176.600 -0.034 0.000 0.988 246 E CA 0.885 57.267 56.400 -0.031 0.000 0.811 246 E CB -0.255 29.431 29.700 -0.023 0.000 0.746 246 E HN 0.613 nan 8.360 nan 0.000 0.466 247 L N 0.495 121.694 121.223 -0.040 0.000 2.056 247 L HA -0.161 4.180 4.340 0.001 0.000 0.207 247 L C 2.497 179.333 176.870 -0.056 0.000 1.078 247 L CA 0.964 55.776 54.840 -0.047 0.000 0.749 247 L CB -0.288 41.742 42.059 -0.048 0.000 0.901 247 L HN 0.139 nan 8.230 nan 0.000 0.433 248 A N -0.407 122.382 122.820 -0.052 0.000 1.902 248 A HA -0.319 4.001 4.320 0.001 0.000 0.217 248 A C 1.887 179.459 177.584 -0.020 0.000 1.181 248 A CA 2.163 54.175 52.037 -0.041 0.000 0.623 248 A CB -0.713 18.261 19.000 -0.042 0.000 0.818 248 A HN 0.530 nan 8.150 nan 0.000 0.443 249 D N -0.778 119.610 120.400 -0.021 0.000 2.117 249 D HA -0.204 4.437 4.640 0.001 0.000 0.197 249 D C 1.939 178.234 176.300 -0.009 0.000 0.987 249 D CA 1.571 55.566 54.000 -0.008 0.000 0.829 249 D CB -0.145 40.647 40.800 -0.013 0.000 0.961 249 D HN 0.613 nan 8.370 nan 0.000 0.460 250 E N -0.699 119.486 120.200 -0.025 0.000 2.153 250 E HA -0.199 4.151 4.350 0.001 0.000 0.194 250 E C 1.926 178.504 176.600 -0.038 0.000 0.988 250 E CA 0.925 57.307 56.400 -0.031 0.000 0.811 250 E CB -0.134 29.541 29.700 -0.041 0.000 0.746 250 E HN 0.375 nan 8.360 nan 0.000 0.466 251 A N 1.147 123.929 122.820 -0.064 0.000 1.898 251 A HA -0.163 4.157 4.320 0.001 0.000 0.216 251 A C 2.166 179.754 177.584 0.006 0.000 1.181 251 A CA 1.410 53.374 52.037 -0.121 0.000 0.620 251 A CB -0.466 18.359 19.000 -0.291 0.000 0.819 251 A HN 0.168 nan 8.150 nan 0.000 0.442 252 R N -0.498 120.047 120.500 0.075 0.000 2.081 252 R HA -0.135 4.206 4.340 0.001 0.000 0.235 252 R C 1.898 178.247 176.300 0.081 0.000 1.131 252 R CA 1.496 57.674 56.100 0.131 0.000 0.960 252 R CB -0.155 30.206 30.300 0.102 0.000 0.856 252 R HN 0.456 nan 8.270 nan 0.000 0.436 253 E N 0.698 120.922 120.200 0.040 0.000 2.110 253 E HA -0.195 4.156 4.350 0.001 0.000 0.193 253 E C 2.056 178.672 176.600 0.027 0.000 0.988 253 E CA 0.831 57.244 56.400 0.023 0.000 0.804 253 E CB -0.153 29.549 29.700 0.003 0.000 0.745 253 E HN 0.419 nan 8.360 nan 0.000 0.458 254 L N 1.057 122.297 121.223 0.027 0.000 2.083 254 L HA -0.178 4.163 4.340 0.001 0.000 0.209 254 L C 2.373 179.283 176.870 0.067 0.000 1.083 254 L CA 1.060 55.921 54.840 0.034 0.000 0.752 254 L CB -0.196 41.877 42.059 0.022 0.000 0.899 254 L HN 0.058 nan 8.230 nan 0.000 0.433 255 E N 0.132 120.396 120.200 0.105 0.000 2.150 255 E HA -0.210 4.140 4.350 0.001 0.000 0.193 255 E C 2.116 178.766 176.600 0.085 0.000 0.985 255 E CA 0.987 57.466 56.400 0.131 0.000 0.814 255 E CB 0.007 29.824 29.700 0.196 0.000 0.752 255 E HN 0.475 nan 8.360 nan 0.000 0.466 256 K N 0.750 121.188 120.400 0.064 0.000 2.057 256 K HA -0.096 4.224 4.320 0.001 0.000 0.207 256 K C 2.342 178.952 176.600 0.017 0.000 1.049 256 K CA 1.512 57.819 56.287 0.033 0.000 0.931 256 K CB -0.143 32.363 32.500 0.010 0.000 0.714 256 K HN 0.071 nan 8.250 nan 0.000 0.440 257 S N 0.818 116.529 115.700 0.018 0.000 2.419 257 S HA -0.144 4.326 4.470 0.001 0.000 0.233 257 S C 1.268 175.881 174.600 0.021 0.000 1.016 257 S CA 1.325 59.532 58.200 0.010 0.000 0.974 257 S CB -0.413 62.793 63.200 0.010 0.000 0.786 257 S HN 0.337 nan 8.310 nan 0.000 0.492 258 N N 1.054 119.777 118.700 0.038 0.000 2.280 258 N HA 0.084 4.824 4.740 0.001 0.000 0.192 258 N C -0.648 174.890 175.510 0.046 0.000 1.109 258 N CA 0.325 53.401 53.050 0.043 0.000 0.855 258 N CB 0.054 38.575 38.487 0.057 0.000 0.974 258 N HN 0.281 nan 8.380 nan 0.000 0.482 259 D N 0.927 121.354 120.400 0.046 0.000 2.740 259 D HA -0.217 4.423 4.640 0.001 0.000 0.231 259 D C -0.139 176.204 176.300 0.071 0.000 1.194 259 D CA 0.569 54.606 54.000 0.062 0.000 0.673 259 D CB -0.906 39.928 40.800 0.058 0.000 0.995 259 D HN 0.449 nan 8.370 nan 0.000 0.411 260 A N 0.295 123.158 122.820 0.073 0.000 2.592 260 A HA 0.389 4.709 4.320 0.001 0.000 0.290 260 A C 0.357 177.978 177.584 0.061 0.000 0.998 260 A CA -0.137 51.939 52.037 0.064 0.000 0.983 260 A CB 0.732 19.769 19.000 0.062 0.000 1.240 260 A HN 0.203 nan 8.150 nan 0.000 0.535 261 V N 1.554 121.514 119.914 0.076 0.000 2.434 261 V HA 0.001 4.121 4.120 0.001 0.000 0.281 261 V C 0.471 176.580 176.094 0.025 0.000 1.005 261 V CA 0.153 62.491 62.300 0.064 0.000 1.089 261 V CB 0.157 32.036 31.823 0.094 0.000 0.978 261 V HN 0.542 nan 8.190 nan 0.000 0.474 262 L N 8.230 129.437 121.223 -0.026 0.000 2.410 262 L HA 0.340 4.681 4.340 0.001 0.000 0.273 262 L C 0.383 177.226 176.870 -0.045 0.000 1.144 262 L CA 0.699 55.507 54.840 -0.052 0.000 0.863 262 L CB 0.088 42.081 42.059 -0.111 0.000 1.140 262 L HN 0.590 nan 8.230 nan 0.000 0.463 263 R N 2.919 123.398 120.500 -0.035 0.000 2.532 263 R HA 0.540 4.880 4.340 0.001 0.000 0.297 263 R C -0.776 175.494 176.300 -0.050 0.000 0.984 263 R CA -0.353 55.727 56.100 -0.034 0.000 0.884 263 R CB 1.710 31.996 30.300 -0.022 0.000 1.182 263 R HN 0.690 nan 8.270 nan 0.000 0.442 264 T N -0.263 114.253 114.554 -0.063 0.000 3.317 264 T HA 0.327 4.678 4.350 0.001 0.000 0.361 264 T C -2.211 172.406 174.700 -0.139 0.000 1.499 264 T CA -1.695 60.351 62.100 -0.091 0.000 1.529 264 T CB 0.870 69.681 68.868 -0.095 0.000 0.997 264 T HN 0.292 nan 8.240 nan 0.000 0.624 265 P HA 0.345 nan 4.420 nan 0.000 0.276 265 P C -0.705 176.520 177.300 -0.126 0.000 1.244 265 P CA -0.456 62.584 63.100 -0.100 0.000 0.801 265 P CB 0.767 32.449 31.700 -0.031 0.000 1.006 266 H N -0.301 118.779 119.070 0.017 0.000 2.620 266 H HA 0.448 5.004 4.556 0.001 0.000 0.313 266 H C 0.620 175.953 175.328 0.008 0.000 1.075 266 H CA -0.256 55.804 56.048 0.019 0.000 1.397 266 H CB 0.756 30.536 29.762 0.030 0.000 1.446 266 H HN 0.501 nan 8.280 nan 0.000 0.493 267 A N 5.047 127.942 122.820 0.126 0.000 2.346 267 A HA 0.152 4.472 4.320 0.001 0.000 0.252 267 A C -1.274 176.348 177.584 0.063 0.000 1.089 267 A CA -1.240 50.837 52.037 0.066 0.000 0.797 267 A CB 0.061 19.087 19.000 0.043 0.000 1.047 267 A HN 0.608 nan 8.150 nan 0.000 0.494 268 P HA -0.131 nan 4.420 nan 0.000 0.221 268 P C 0.442 177.742 177.300 0.001 0.000 1.145 268 P CA 1.532 64.638 63.100 0.010 0.000 0.795 268 P CB 0.076 31.777 31.700 0.001 0.000 0.775 269 D N -2.527 117.881 120.400 0.013 0.000 2.333 269 D HA 0.041 4.681 4.640 0.001 0.000 0.208 269 D C 1.512 177.822 176.300 0.016 0.000 0.984 269 D CA 1.085 55.089 54.000 0.007 0.000 0.873 269 D CB -0.267 40.539 40.800 0.010 0.000 0.935 269 D HN 0.236 nan 8.370 nan 0.000 0.521 270 G N 1.121 109.948 108.800 0.045 0.000 2.231 270 G HA2 -0.249 3.711 3.960 0.001 0.000 0.206 270 G HA3 -0.249 3.711 3.960 0.001 0.000 0.206 270 G C 0.221 175.217 174.900 0.159 0.000 0.996 270 G CA -0.013 45.133 45.100 0.076 0.000 0.645 270 G HN 0.452 nan 8.290 nan 0.000 0.498 271 K N 1.068 121.533 120.400 0.109 0.000 2.382 271 K HA 0.482 4.803 4.320 0.001 0.000 0.275 271 K C 0.288 176.944 176.600 0.093 0.000 1.009 271 K CA -0.271 56.071 56.287 0.092 0.000 0.970 271 K CB 0.757 33.286 32.500 0.049 0.000 0.934 271 K HN 0.020 nan 8.250 nan 0.000 0.479 272 V N 6.627 126.570 119.914 0.047 0.000 2.368 272 V HA 0.160 4.280 4.120 0.001 0.000 0.266 272 V C 0.414 176.482 176.094 -0.045 0.000 1.045 272 V CA -0.447 61.822 62.300 -0.052 0.000 0.899 272 V CB 0.343 32.119 31.823 -0.078 0.000 1.006 272 V HN 0.666 nan 8.190 nan 0.000 0.470 273 L N 3.581 124.772 121.223 -0.053 0.000 2.469 273 L HA 0.649 4.989 4.340 0.001 0.000 0.253 273 L C 0.507 177.346 176.870 -0.051 0.000 1.143 273 L CA 0.071 54.888 54.840 -0.038 0.000 0.804 273 L CB 1.459 43.501 42.059 -0.029 0.000 1.214 273 L HN 0.680 nan 8.230 nan 0.000 0.476 274 S N -0.004 115.673 115.700 -0.039 0.000 2.556 274 S HA 0.734 5.205 4.470 0.001 0.000 0.271 274 S C -1.581 172.999 174.600 -0.034 0.000 1.135 274 S CA -0.767 57.409 58.200 -0.040 0.000 0.858 274 S CB 1.626 64.805 63.200 -0.035 0.000 1.114 274 S HN 0.675 nan 8.310 nan 0.000 0.468 275 K N 1.708 122.088 120.400 -0.033 0.000 2.597 275 K HA 0.594 4.915 4.320 0.001 0.000 0.282 275 K C -0.495 176.096 176.600 -0.015 0.000 0.975 275 K CA -1.040 55.231 56.287 -0.026 0.000 0.867 275 K CB 0.974 33.451 32.500 -0.038 0.000 1.465 275 K HN 0.364 nan 8.250 nan 0.000 0.417 276 R N 0.527 121.026 120.500 -0.001 0.000 2.207 276 R HA 0.238 4.579 4.340 0.001 0.000 0.184 276 R C -0.246 176.081 176.300 0.045 0.000 1.280 276 R CA 0.163 56.273 56.100 0.017 0.000 1.166 276 R CB -0.148 30.162 30.300 0.017 0.000 1.116 276 R HN 0.526 nan 8.270 nan 0.000 0.494 277 K N 2.047 122.474 120.400 0.046 0.000 2.489 277 K HA -0.061 4.260 4.320 0.001 0.000 0.278 277 K C 1.102 177.763 176.600 0.102 0.000 1.000 277 K CA 0.156 56.491 56.287 0.080 0.000 1.012 277 K CB 0.194 32.729 32.500 0.060 0.000 0.903 277 K HN 0.069 nan 8.250 nan 0.000 0.485 278 F N 2.581 122.535 119.950 0.007 0.000 2.095 278 F HA -0.234 4.294 4.527 0.001 0.000 0.298 278 F C 1.626 177.429 175.800 0.005 0.000 1.104 278 F CA 1.638 59.642 58.000 0.007 0.000 1.232 278 F CB 0.148 39.153 39.000 0.009 0.000 0.987 278 F HN 0.353 nan 8.300 nan 0.000 0.475 279 M N 0.616 120.252 119.600 0.060 0.000 2.628 279 M HA 0.046 4.527 4.480 0.001 0.000 0.232 279 M C 0.219 176.482 176.300 -0.061 0.000 1.128 279 M CA 0.322 55.595 55.300 -0.045 0.000 1.040 279 M CB -1.663 30.987 32.600 0.082 0.000 1.608 279 M HN 0.213 nan 8.290 nan 0.000 0.507 280 E N 1.691 121.861 120.200 -0.051 0.000 2.259 280 E HA 0.098 4.448 4.350 0.001 0.000 0.281 280 E C -0.970 175.590 176.600 -0.067 0.000 1.037 280 E CA -0.389 55.987 56.400 -0.039 0.000 0.854 280 E CB 0.884 30.575 29.700 -0.015 0.000 1.051 280 E HN 0.087 nan 8.360 nan 0.000 0.409 281 D N 5.739 126.107 120.400 -0.053 0.000 2.414 281 D HA 0.094 4.735 4.640 0.001 0.000 0.242 281 D C -2.126 174.146 176.300 -0.046 0.000 1.129 281 D CA -0.927 53.041 54.000 -0.055 0.000 0.885 281 D CB 0.756 41.533 40.800 -0.039 0.000 1.198 281 D HN 0.300 nan 8.370 nan 0.000 0.437 282 P HA 0.135 nan 4.420 nan 0.000 0.276 282 P C -0.737 176.545 177.300 -0.029 0.000 1.264 282 P CA -0.023 63.052 63.100 -0.041 0.000 0.769 282 P CB 0.946 32.618 31.700 -0.046 0.000 0.840 283 E N 0.000 120.185 120.200 -0.025 0.000 2.725 283 E HA 0.000 4.351 4.350 0.001 0.000 0.291 283 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 283 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440