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 1o76_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAPLPPHVPE HLVFDFDMYN PSNLSAGVQE AWAVLQESNV PDLVWTRCNG DATA SEQUENCE GHWIATRGQL IREAYEDYRH FSSECPFIPR EAGEAYDFIP TSMDPPEQRQ DATA SEQUENCE FRALANQVVG MPVVDKLENR IQELACSLIE SLRPQGQCNF TEDYAEPFPI DATA SEQUENCE RIFMLLAGLP EEDIPHLKYL TDQMTRPDGS MTFAEAKEAL YDYLIPIIEQ DATA SEQUENCE RRQKPGTDAI SIVANGQVNG RPITSDEAKR MCGLLLVGGL DTVVNFLSFS DATA SEQUENCE MEFLAKSPEH RQELIQRPER IPAACEELLR RFSLVADGRI LTSDYEFHGV DATA SEQUENCE QLKKGDQILL PQMLSGLDER ENACPMHVDF SRQKVSHTTF GHGSHLCLGQ DATA SEQUENCE HLARREIIVT LKEWLTRIPD FSIAPGAQIQ HKSGIVSGVQ ALPLVWDPAT DATA SEQUENCE TKAV 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.872 176.870 0.003 0.000 1.165 11 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 11 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 12 A N 4.150 126.983 122.820 0.022 0.000 2.286 12 A HA 0.868 5.192 4.320 0.006 0.000 0.286 12 A C -2.276 175.343 177.584 0.059 0.000 1.097 12 A CA -1.193 50.871 52.037 0.045 0.000 0.821 12 A CB 0.004 19.045 19.000 0.068 0.000 1.076 12 A HN 0.509 nan 8.150 nan 0.000 0.490 13 P HA 0.114 nan 4.420 nan 0.000 0.261 13 P C -0.539 176.775 177.300 0.023 0.000 1.183 13 P CA -0.073 63.042 63.100 0.026 0.000 0.761 13 P CB 0.175 31.886 31.700 0.018 0.000 0.785 14 L N 7.690 128.900 121.223 -0.022 0.000 2.500 14 L HA 0.231 4.574 4.340 0.006 0.000 0.272 14 L C -2.008 174.741 176.870 -0.201 0.000 1.149 14 L CA -1.618 53.146 54.840 -0.127 0.000 0.897 14 L CB -0.722 41.248 42.059 -0.147 0.000 1.178 14 L HN 0.325 nan 8.230 nan 0.000 0.473 15 P HA 0.049 nan 4.420 nan 0.000 0.266 15 P C -2.097 175.096 177.300 -0.177 0.000 1.186 15 P CA -0.702 62.264 63.100 -0.225 0.000 0.767 15 P CB 0.053 31.546 31.700 -0.346 0.000 0.820 16 P HA -0.197 nan 4.420 nan 0.000 0.216 16 P C 1.069 178.385 177.300 0.026 0.000 1.150 16 P CA 1.495 64.596 63.100 0.003 0.000 0.837 16 P CB -0.337 31.381 31.700 0.030 0.000 0.786 17 H N -2.050 116.954 119.070 -0.109 0.000 2.539 17 H HA 0.153 4.713 4.556 0.006 0.000 0.267 17 H C -0.143 175.149 175.328 -0.060 0.000 0.982 17 H CA 0.115 56.128 56.048 -0.057 0.000 1.146 17 H CB -0.809 28.948 29.762 -0.008 0.000 1.382 17 H HN -0.075 nan 8.280 nan 0.000 0.577 18 V N 5.639 125.189 119.914 -0.606 0.000 2.348 18 V HA 0.213 4.337 4.120 0.006 0.000 0.270 18 V C -1.968 173.949 176.094 -0.295 0.000 1.037 18 V CA -1.659 60.277 62.300 -0.606 0.000 0.872 18 V CB 1.491 32.589 31.823 -1.209 0.000 1.002 18 V HN 0.247 nan 8.190 nan 0.000 0.464 19 P HA 0.140 nan 4.420 nan 0.000 0.267 19 P C 0.630 177.895 177.300 -0.058 0.000 1.205 19 P CA -0.047 63.046 63.100 -0.010 0.000 0.765 19 P CB 1.039 32.822 31.700 0.138 0.000 0.828 20 E N 2.229 122.461 120.200 0.053 0.000 2.147 20 E HA -0.274 4.080 4.350 0.006 0.000 0.199 20 E C 1.737 178.388 176.600 0.086 0.000 1.005 20 E CA 1.511 57.940 56.400 0.049 0.000 0.810 20 E CB -0.560 29.179 29.700 0.066 0.000 0.736 20 E HN 0.679 nan 8.360 nan 0.000 0.460 21 H N 0.620 119.709 119.070 0.032 0.000 2.491 21 H HA -0.020 4.540 4.556 0.006 0.000 0.290 21 H C 1.730 177.116 175.328 0.095 0.000 1.050 21 H CA 0.731 56.811 56.048 0.055 0.000 1.309 21 H CB -0.407 29.383 29.762 0.046 0.000 1.392 21 H HN 0.204 nan 8.280 nan 0.000 0.554 22 L N 1.474 122.507 121.223 -0.316 0.000 2.612 22 L HA 0.134 4.478 4.340 0.006 0.000 0.230 22 L C 0.177 177.101 176.870 0.089 0.000 1.140 22 L CA -0.237 54.544 54.840 -0.098 0.000 0.896 22 L CB 0.368 42.391 42.059 -0.061 0.000 1.065 22 L HN -0.028 nan 8.230 nan 0.000 0.447 23 V N 0.799 120.759 119.914 0.076 0.000 2.405 23 V HA 0.058 4.181 4.120 0.006 0.000 0.264 23 V C -0.499 175.689 176.094 0.157 0.000 1.048 23 V CA 0.139 62.513 62.300 0.122 0.000 0.966 23 V CB 0.646 32.506 31.823 0.063 0.000 1.015 23 V HN 0.084 nan 8.190 nan 0.000 0.477 24 F N 4.148 124.109 119.950 0.018 0.000 2.610 24 F HA 0.428 4.959 4.527 0.006 0.000 0.355 24 F C 0.348 176.138 175.800 -0.016 0.000 1.140 24 F CA -0.852 57.152 58.000 0.007 0.000 1.037 24 F CB 1.195 40.199 39.000 0.007 0.000 1.287 24 F HN 0.514 nan 8.300 nan 0.000 0.457 25 D N 6.515 126.803 120.400 -0.188 0.000 2.597 25 D HA -0.042 4.602 4.640 0.006 0.000 0.228 25 D C -0.310 175.930 176.300 -0.100 0.000 1.120 25 D CA 0.490 54.406 54.000 -0.140 0.000 1.083 25 D CB -0.332 40.367 40.800 -0.168 0.000 1.116 25 D HN 0.249 nan 8.370 nan 0.000 0.487 26 F N 1.743 121.647 119.950 -0.076 0.000 2.410 26 F HA 0.163 4.693 4.527 0.006 0.000 0.348 26 F C 0.328 176.027 175.800 -0.168 0.000 1.106 26 F CA -0.890 57.067 58.000 -0.071 0.000 1.163 26 F CB 0.983 39.997 39.000 0.023 0.000 1.129 26 F HN -0.126 nan 8.300 nan 0.000 0.516 27 D N 7.235 127.094 120.400 -0.901 0.000 2.373 27 D HA 0.106 4.750 4.640 0.006 0.000 0.227 27 D C 0.946 176.685 176.300 -0.934 0.000 1.091 27 D CA -0.396 53.232 54.000 -0.620 0.000 0.840 27 D CB 1.117 41.686 40.800 -0.384 0.000 1.060 27 D HN 0.779 nan 8.370 nan 0.000 0.502 28 M N 2.398 121.673 119.600 -0.542 0.000 2.374 28 M HA -0.087 4.396 4.480 0.006 0.000 0.264 28 M C 0.232 176.317 176.300 -0.358 0.000 1.067 28 M CA 1.229 56.245 55.300 -0.474 0.000 1.103 28 M CB -0.146 32.320 32.600 -0.223 0.000 1.402 28 M HN 0.223 nan 8.290 nan 0.000 0.444 29 Y N 0.604 120.839 120.300 -0.109 0.000 2.457 29 Y HA 0.312 4.866 4.550 0.006 0.000 0.263 29 Y C 0.299 176.164 175.900 -0.059 0.000 1.164 29 Y CA -0.065 58.018 58.100 -0.028 0.000 1.274 29 Y CB 0.427 38.876 38.460 -0.019 0.000 1.097 29 Y HN 0.453 nan 8.280 nan 0.000 0.523 30 N N 0.656 119.318 118.700 -0.063 0.000 2.820 30 N HA 0.071 4.814 4.740 0.006 0.000 0.209 30 N C -3.097 172.272 175.510 -0.236 0.000 1.406 30 N CA -0.911 52.091 53.050 -0.081 0.000 0.916 30 N CB 0.747 39.213 38.487 -0.034 0.000 1.532 30 N HN -0.177 nan 8.380 nan 0.000 0.559 31 P HA -0.027 nan 4.420 nan 0.000 0.266 31 P C 0.751 177.942 177.300 -0.182 0.000 1.195 31 P CA 0.211 63.020 63.100 -0.484 0.000 0.768 31 P CB 1.814 33.261 31.700 -0.422 0.000 0.838 32 S N 3.040 118.649 115.700 -0.150 0.000 2.365 32 S HA -0.189 4.284 4.470 0.006 0.000 0.225 32 S C 1.173 175.775 174.600 0.004 0.000 1.039 32 S CA 1.746 59.911 58.200 -0.058 0.000 1.033 32 S CB -0.757 62.417 63.200 -0.043 0.000 0.887 32 S HN 0.534 nan 8.310 nan 0.000 0.447 33 N N 1.160 119.891 118.700 0.051 0.000 2.389 33 N HA 0.223 4.967 4.740 0.006 0.000 0.237 33 N C 0.668 176.229 175.510 0.086 0.000 1.148 33 N CA -0.099 52.992 53.050 0.069 0.000 0.854 33 N CB 0.394 38.936 38.487 0.092 0.000 1.115 33 N HN 0.247 nan 8.380 nan 0.000 0.492 34 L N 0.488 121.757 121.223 0.077 0.000 2.127 34 L HA -0.169 4.175 4.340 0.006 0.000 0.211 34 L C 1.968 178.885 176.870 0.079 0.000 1.089 34 L CA 1.578 56.485 54.840 0.112 0.000 0.757 34 L CB -0.756 41.362 42.059 0.098 0.000 0.899 34 L HN 0.287 nan 8.230 nan 0.000 0.434 35 S N -1.013 114.713 115.700 0.043 0.000 2.442 35 S HA -0.054 4.419 4.470 0.006 0.000 0.236 35 S C 1.902 176.500 174.600 -0.004 0.000 1.007 35 S CA 0.662 58.870 58.200 0.012 0.000 0.965 35 S CB -0.793 62.414 63.200 0.012 0.000 0.773 35 S HN 0.487 nan 8.310 nan 0.000 0.504 36 A N 1.112 123.948 122.820 0.026 0.000 2.238 36 A HA 0.579 4.902 4.320 0.006 0.000 0.208 36 A C 1.134 178.737 177.584 0.032 0.000 1.177 36 A CA 0.295 52.349 52.037 0.029 0.000 0.804 36 A CB -0.765 18.266 19.000 0.052 0.000 0.823 36 A HN 1.514 nan 8.150 nan 0.000 0.482 37 G N -2.172 106.639 108.800 0.018 0.000 3.014 37 G HA2 0.102 4.066 3.960 0.006 0.000 0.683 37 G HA3 0.102 4.066 3.960 0.006 0.000 0.683 37 G C 0.369 175.458 174.900 0.315 0.000 1.271 37 G CA -0.207 44.934 45.100 0.068 0.000 0.843 37 G HN 0.764 nan 8.290 nan 0.000 0.612 38 V N 1.757 122.061 119.914 0.649 0.000 2.324 38 V HA -0.235 3.889 4.120 0.006 0.000 0.250 38 V C 2.774 179.105 176.094 0.396 0.000 1.060 38 V CA 3.415 66.021 62.300 0.509 0.000 1.042 38 V CB -0.316 31.801 31.823 0.490 0.000 0.650 38 V HN 0.825 nan 8.190 nan 0.000 0.450 39 Q N -0.219 119.698 119.800 0.196 0.000 2.084 39 Q HA -0.201 4.143 4.340 0.006 0.000 0.202 39 Q C 2.080 178.170 176.000 0.151 0.000 0.978 39 Q CA 2.042 57.880 55.803 0.060 0.000 0.844 39 Q CB -0.352 28.314 28.738 -0.120 0.000 0.898 39 Q HN 0.697 nan 8.270 nan 0.000 0.426 40 E N 0.237 120.529 120.200 0.153 0.000 2.110 40 E HA -0.129 4.225 4.350 0.006 0.000 0.193 40 E C 1.802 178.506 176.600 0.174 0.000 0.988 40 E CA 1.208 57.684 56.400 0.127 0.000 0.804 40 E CB -0.390 29.375 29.700 0.108 0.000 0.745 40 E HN 0.405 nan 8.360 nan 0.000 0.458 41 A N -0.181 122.790 122.820 0.251 0.000 1.933 41 A HA -0.160 4.164 4.320 0.006 0.000 0.218 41 A C 1.668 179.436 177.584 0.307 0.000 1.175 41 A CA 1.232 53.429 52.037 0.267 0.000 0.628 41 A CB -0.868 18.299 19.000 0.279 0.000 0.814 41 A HN 0.362 nan 8.150 nan 0.000 0.444 42 W N -0.495 120.884 121.300 0.133 0.000 2.518 42 W HA 0.227 4.891 4.660 0.006 0.000 0.273 42 W C 2.573 178.987 176.519 -0.176 0.000 1.247 42 W CA 0.680 57.989 57.345 -0.060 0.000 1.288 42 W CB -0.243 29.169 29.460 -0.080 0.000 1.107 42 W HN 0.356 nan 8.180 nan 0.000 0.586 43 A N 0.526 123.422 122.820 0.127 0.000 2.070 43 A HA -0.159 4.165 4.320 0.006 0.000 0.220 43 A C 2.036 179.603 177.584 -0.029 0.000 1.159 43 A CA 2.012 54.061 52.037 0.020 0.000 0.656 43 A CB -1.247 17.767 19.000 0.023 0.000 0.800 43 A HN 0.250 nan 8.150 nan 0.000 0.453 44 V N -1.931 117.984 119.914 0.003 0.000 2.568 44 V HA -0.236 3.888 4.120 0.006 0.000 0.253 44 V C 2.087 178.090 176.094 -0.151 0.000 1.072 44 V CA 2.001 64.311 62.300 0.016 0.000 1.084 44 V CB -1.064 30.858 31.823 0.165 0.000 0.676 44 V HN 0.473 nan 8.190 nan 0.000 0.469 45 L N -0.181 120.846 121.223 -0.326 0.000 2.362 45 L HA -0.075 4.268 4.340 0.006 0.000 0.219 45 L C 2.462 179.106 176.870 -0.377 0.000 1.134 45 L CA 1.360 55.856 54.840 -0.573 0.000 0.807 45 L CB -0.507 41.201 42.059 -0.586 0.000 0.927 45 L HN 0.452 nan 8.230 nan 0.000 0.447 46 Q N -0.499 119.169 119.800 -0.219 0.000 2.188 46 Q HA 0.138 4.481 4.340 0.006 0.000 0.212 46 Q C -0.081 175.857 176.000 -0.104 0.000 0.846 46 Q CA -0.189 55.523 55.803 -0.151 0.000 0.989 46 Q CB 0.507 29.179 28.738 -0.109 0.000 1.114 46 Q HN 0.479 nan 8.270 nan 0.000 0.488 47 E N 0.746 120.889 120.200 -0.096 0.000 2.409 47 E HA -0.026 4.328 4.350 0.006 0.000 0.257 47 E C 1.005 177.582 176.600 -0.040 0.000 1.150 47 E CA 0.350 56.726 56.400 -0.041 0.000 0.942 47 E CB 0.714 30.417 29.700 0.004 0.000 0.979 47 E HN 0.185 nan 8.360 nan 0.000 0.447 48 S N 1.845 117.535 115.700 -0.017 0.000 2.387 48 S HA -0.267 4.206 4.470 0.006 0.000 0.230 48 S C 1.370 175.966 174.600 -0.006 0.000 1.035 48 S CA 1.770 59.961 58.200 -0.014 0.000 1.014 48 S CB -0.436 62.761 63.200 -0.004 0.000 0.836 48 S HN 0.661 nan 8.310 nan 0.000 0.466 49 N N 1.904 120.612 118.700 0.013 0.000 2.300 49 N HA -0.016 4.727 4.740 0.006 0.000 0.179 49 N C 0.448 175.975 175.510 0.028 0.000 1.016 49 N CA 0.616 53.685 53.050 0.032 0.000 0.876 49 N CB -0.988 37.536 38.487 0.062 0.000 0.979 49 N HN 0.380 nan 8.380 nan 0.000 0.432 50 V N 3.497 123.404 119.914 -0.011 0.000 2.540 50 V HA 0.081 4.204 4.120 0.006 0.000 0.297 50 V C -1.805 174.238 176.094 -0.086 0.000 1.024 50 V CA -0.879 61.369 62.300 -0.088 0.000 1.105 50 V CB -0.126 31.503 31.823 -0.323 0.000 0.938 50 V HN 0.158 nan 8.190 nan 0.000 0.482 51 P HA 0.131 nan 4.420 nan 0.000 0.271 51 P C 0.346 177.601 177.300 -0.074 0.000 1.244 51 P CA -0.290 62.794 63.100 -0.026 0.000 0.793 51 P CB 0.565 32.282 31.700 0.028 0.000 0.984 52 D N -0.527 119.829 120.400 -0.073 0.000 2.178 52 D HA -0.014 4.629 4.640 0.006 0.000 0.202 52 D C 0.309 176.559 176.300 -0.084 0.000 0.974 52 D CA 1.359 55.291 54.000 -0.112 0.000 0.841 52 D CB -0.164 40.535 40.800 -0.168 0.000 0.953 52 D HN 0.057 nan 8.370 nan 0.000 0.478 53 L N 0.841 122.050 121.223 -0.023 0.000 2.406 53 L HA 0.379 4.723 4.340 0.006 0.000 0.270 53 L C -0.790 176.195 176.870 0.192 0.000 0.982 53 L CA -1.018 53.864 54.840 0.070 0.000 0.843 53 L CB 1.641 43.723 42.059 0.039 0.000 1.225 53 L HN -0.139 nan 8.230 nan 0.000 0.412 54 V N 2.071 122.128 119.914 0.239 0.000 3.046 54 V HA 0.699 4.822 4.120 0.006 0.000 0.316 54 V C -1.359 174.964 176.094 0.381 0.000 1.104 54 V CA -0.713 61.758 62.300 0.285 0.000 1.006 54 V CB 2.105 34.015 31.823 0.145 0.000 1.058 54 V HN 0.915 nan 8.190 nan 0.000 0.440 55 W N 2.186 123.497 121.300 0.020 0.000 2.532 55 W HA 0.649 5.313 4.660 0.006 0.000 0.321 55 W C -1.013 175.377 176.519 -0.216 0.000 1.037 55 W CA -0.277 56.898 57.345 -0.284 0.000 1.220 55 W CB 1.879 30.906 29.460 -0.721 0.000 1.361 55 W HN 0.860 nan 8.180 nan 0.000 0.468 56 T N 5.793 119.870 114.554 -0.794 0.000 2.779 56 T HA 0.358 4.711 4.350 0.006 0.000 0.280 56 T C 1.015 175.282 174.700 -0.721 0.000 0.987 56 T CA -0.461 61.302 62.100 -0.562 0.000 0.966 56 T CB 0.900 69.466 68.868 -0.503 0.000 0.933 56 T HN 0.608 nan 8.240 nan 0.000 0.442 57 R N 2.302 122.663 120.500 -0.232 0.000 2.323 57 R HA 0.151 4.494 4.340 0.006 0.000 0.198 57 R C 0.662 176.887 176.300 -0.126 0.000 0.988 57 R CA -0.081 55.983 56.100 -0.060 0.000 1.041 57 R CB -0.421 29.911 30.300 0.053 0.000 0.926 57 R HN 0.525 nan 8.270 nan 0.000 0.476 58 C N 1.866 121.044 119.300 -0.204 0.000 2.595 58 C HA 0.124 4.588 4.460 0.006 0.000 0.384 58 C C 0.778 175.723 174.990 -0.075 0.000 1.289 58 C CA -0.849 58.091 59.018 -0.129 0.000 2.372 58 C CB 0.257 27.914 27.740 -0.139 0.000 2.593 58 C HN 0.627 nan 8.230 nan 0.000 0.639 59 N N 0.978 119.684 118.700 0.010 0.000 2.714 59 N HA -0.205 4.538 4.740 0.006 0.000 0.253 59 N C 0.935 176.495 175.510 0.084 0.000 1.024 59 N CA 1.403 54.504 53.050 0.084 0.000 0.726 59 N CB -1.207 37.403 38.487 0.205 0.000 0.908 59 N HN 1.419 nan 8.380 nan 0.000 0.542 60 G N -1.356 107.469 108.800 0.041 0.000 2.304 60 G HA2 -0.058 3.906 3.960 0.006 0.000 0.252 60 G HA3 -0.058 3.906 3.960 0.006 0.000 0.252 60 G C 0.506 175.437 174.900 0.051 0.000 1.014 60 G CA 0.820 45.953 45.100 0.055 0.000 0.619 60 G HN 1.713 nan 8.290 nan 0.000 0.525 61 G N -0.824 107.941 108.800 -0.058 0.000 3.355 61 G HA2 0.594 4.558 3.960 0.006 0.000 0.686 61 G HA3 0.594 4.558 3.960 0.006 0.000 0.686 61 G C -0.580 173.948 174.900 -0.620 0.000 1.097 61 G CA 0.600 45.521 45.100 -0.298 0.000 0.881 61 G HN 2.828 nan 8.290 nan 0.000 0.550 62 H N -1.595 116.593 119.070 -1.469 0.000 2.987 62 H HA 0.673 5.233 4.556 0.006 0.000 0.316 62 H C -0.725 173.845 175.328 -1.263 0.000 1.380 62 H CA -1.623 53.684 56.048 -1.235 0.000 1.160 62 H CB 0.182 29.689 29.762 -0.424 0.000 1.865 62 H HN 0.652 nan 8.280 nan 0.000 0.521 63 W N 0.795 121.929 121.300 -0.276 0.000 2.215 63 W HA 0.627 5.291 4.660 0.006 0.000 0.342 63 W C -0.270 176.293 176.519 0.073 0.000 1.237 63 W CA -0.601 56.745 57.345 0.002 0.000 1.283 63 W CB 0.918 30.505 29.460 0.211 0.000 1.131 63 W HN 0.446 nan 8.180 nan 0.000 0.606 64 I N 2.811 123.579 120.570 0.330 0.000 2.531 64 I HA 0.298 4.472 4.170 0.006 0.000 0.283 64 I C -0.261 175.920 176.117 0.107 0.000 1.083 64 I CA -1.041 60.367 61.300 0.179 0.000 1.071 64 I CB 1.029 39.080 38.000 0.085 0.000 1.210 64 I HN 0.442 nan 8.210 nan 0.000 0.450 65 A N 3.435 126.289 122.820 0.058 0.000 2.409 65 A HA 0.440 4.764 4.320 0.006 0.000 0.267 65 A C 1.102 178.660 177.584 -0.045 0.000 1.127 65 A CA 0.065 52.104 52.037 0.003 0.000 0.795 65 A CB 0.153 19.136 19.000 -0.028 0.000 1.061 65 A HN 0.839 nan 8.150 nan 0.000 0.502 66 T N -0.076 114.427 114.554 -0.086 0.000 3.069 66 T HA 0.242 4.596 4.350 0.006 0.000 0.252 66 T C 0.606 175.235 174.700 -0.117 0.000 1.053 66 T CA -0.107 61.919 62.100 -0.124 0.000 0.964 66 T CB 0.058 68.813 68.868 -0.189 0.000 1.005 66 T HN 0.527 nan 8.240 nan 0.000 0.532 67 R N 0.159 120.590 120.500 -0.115 0.000 2.803 67 R HA 0.611 4.954 4.340 0.006 0.000 0.276 67 R C 1.498 177.736 176.300 -0.104 0.000 0.978 67 R CA -0.417 55.614 56.100 -0.115 0.000 0.939 67 R CB 1.032 31.250 30.300 -0.137 0.000 1.179 67 R HN 0.197 nan 8.270 nan 0.000 0.472 68 G N 0.744 109.488 108.800 -0.093 0.000 2.450 68 G HA2 -0.318 3.645 3.960 0.006 0.000 0.220 68 G HA3 -0.318 3.645 3.960 0.006 0.000 0.220 68 G C 1.104 175.946 174.900 -0.096 0.000 1.130 68 G CA 0.750 45.797 45.100 -0.089 0.000 0.760 68 G HN 0.460 nan 8.290 nan 0.000 0.557 69 Q N -0.154 119.586 119.800 -0.100 0.000 2.084 69 Q HA 0.002 4.345 4.340 0.006 0.000 0.202 69 Q C 2.347 178.306 176.000 -0.068 0.000 0.978 69 Q CA 1.151 56.903 55.803 -0.085 0.000 0.844 69 Q CB -0.371 28.305 28.738 -0.103 0.000 0.898 69 Q HN 0.393 nan 8.270 nan 0.000 0.426 70 L N -0.403 120.741 121.223 -0.133 0.000 2.109 70 L HA -0.007 4.337 4.340 0.006 0.000 0.207 70 L C 2.175 179.067 176.870 0.037 0.000 1.086 70 L CA 1.102 55.922 54.840 -0.034 0.000 0.760 70 L CB -0.503 41.470 42.059 -0.143 0.000 0.910 70 L HN 0.247 nan 8.230 nan 0.000 0.437 71 I N -0.795 119.745 120.570 -0.050 0.000 2.179 71 I HA -0.305 3.868 4.170 0.006 0.000 0.242 71 I C 2.632 178.742 176.117 -0.012 0.000 1.088 71 I CA 1.221 62.478 61.300 -0.071 0.000 1.357 71 I CB -0.253 37.736 38.000 -0.018 0.000 1.051 71 I HN 0.212 nan 8.210 nan 0.000 0.409 72 R N 0.611 121.072 120.500 -0.064 0.000 2.066 72 R HA -0.151 4.193 4.340 0.006 0.000 0.232 72 R C 2.230 178.604 176.300 0.124 0.000 1.131 72 R CA 1.382 57.361 56.100 -0.202 0.000 0.955 72 R CB -0.322 29.724 30.300 -0.424 0.000 0.851 72 R HN 0.403 nan 8.270 nan 0.000 0.432 73 E N 0.505 120.799 120.200 0.157 0.000 2.085 73 E HA -0.210 4.144 4.350 0.006 0.000 0.194 73 E C 2.082 178.825 176.600 0.239 0.000 0.994 73 E CA 1.256 57.827 56.400 0.285 0.000 0.801 73 E CB -0.127 29.843 29.700 0.451 0.000 0.743 73 E HN 0.380 nan 8.360 nan 0.000 0.453 74 A N 0.562 123.373 122.820 -0.015 0.000 1.902 74 A HA -0.189 4.135 4.320 0.006 0.000 0.217 74 A C 1.811 179.312 177.584 -0.139 0.000 1.181 74 A CA 1.278 53.009 52.037 -0.509 0.000 0.623 74 A CB -0.746 17.513 19.000 -1.236 0.000 0.818 74 A HN 0.265 nan 8.150 nan 0.000 0.443 75 Y N 0.309 120.654 120.300 0.076 0.000 2.421 75 Y HA -0.067 4.486 4.550 0.006 0.000 0.292 75 Y C 2.309 178.372 175.900 0.271 0.000 1.136 75 Y CA 1.322 59.538 58.100 0.194 0.000 1.255 75 Y CB -0.222 38.383 38.460 0.242 0.000 0.991 75 Y HN 0.493 nan 8.280 nan 0.000 0.552 76 E N -0.921 119.532 120.200 0.421 0.000 2.122 76 E HA -0.105 4.249 4.350 0.006 0.000 0.190 76 E C 0.454 177.201 176.600 0.244 0.000 0.977 76 E CA 0.649 57.243 56.400 0.323 0.000 0.820 76 E CB 0.125 30.002 29.700 0.295 0.000 0.770 76 E HN 0.092 nan 8.360 nan 0.000 0.462 77 D N 0.378 120.911 120.400 0.221 0.000 2.631 77 D HA -0.027 4.617 4.640 0.006 0.000 0.227 77 D C 0.243 176.575 176.300 0.052 0.000 1.146 77 D CA -0.364 53.667 54.000 0.052 0.000 1.009 77 D CB -0.160 40.719 40.800 0.132 0.000 1.057 77 D HN 0.217 nan 8.370 nan 0.000 0.509 78 Y N 0.544 120.901 120.300 0.096 0.000 2.616 78 Y HA 0.104 4.658 4.550 0.006 0.000 0.296 78 Y C 1.581 177.473 175.900 -0.014 0.000 1.154 78 Y CA 0.092 58.247 58.100 0.092 0.000 1.325 78 Y CB -0.168 38.365 38.460 0.121 0.000 1.007 78 Y HN -0.001 nan 8.280 nan 0.000 0.542 79 R N 0.050 120.304 120.500 -0.412 0.000 2.193 79 R HA -0.005 4.339 4.340 0.006 0.000 0.213 79 R C 1.017 177.105 176.300 -0.353 0.000 1.055 79 R CA 1.445 57.313 56.100 -0.385 0.000 0.995 79 R CB -0.709 29.243 30.300 -0.580 0.000 0.893 79 R HN 0.646 nan 8.270 nan 0.000 0.459 80 H N -2.118 116.702 119.070 -0.418 0.000 2.594 80 H HA 0.207 4.767 4.556 0.006 0.000 0.274 80 H C -0.325 174.588 175.328 -0.691 0.000 0.982 80 H CA -0.225 55.404 56.048 -0.698 0.000 1.228 80 H CB 0.537 29.523 29.762 -1.294 0.000 1.447 80 H HN -0.071 nan 8.280 nan 0.000 0.485 81 F N 1.604 121.552 119.950 -0.003 0.000 2.293 81 F HA 0.291 4.822 4.527 0.006 0.000 0.370 81 F C 0.218 176.047 175.800 0.048 0.000 1.090 81 F CA -0.647 57.343 58.000 -0.017 0.000 1.133 81 F CB 1.322 40.262 39.000 -0.101 0.000 1.360 81 F HN -0.105 nan 8.300 nan 0.000 0.489 82 S N 1.094 116.896 115.700 0.171 0.000 2.554 82 S HA 0.269 4.743 4.470 0.006 0.000 0.278 82 S C 1.012 175.675 174.600 0.105 0.000 1.242 82 S CA -0.516 57.771 58.200 0.145 0.000 1.051 82 S CB 1.062 64.320 63.200 0.097 0.000 0.986 82 S HN 0.521 nan 8.310 nan 0.000 0.502 83 S N 3.101 118.850 115.700 0.082 0.000 2.603 83 S HA 0.021 4.494 4.470 0.006 0.000 0.220 83 S C 1.547 176.126 174.600 -0.036 0.000 0.967 83 S CA 0.136 58.319 58.200 -0.028 0.000 0.920 83 S CB -0.218 62.876 63.200 -0.175 0.000 0.773 83 S HN 0.878 nan 8.310 nan 0.000 0.529 84 E N 0.418 120.629 120.200 0.018 0.000 2.070 84 E HA -0.197 4.157 4.350 0.006 0.000 0.197 84 E C 0.536 177.127 176.600 -0.015 0.000 1.004 84 E CA 0.927 57.339 56.400 0.019 0.000 0.805 84 E CB 0.052 29.774 29.700 0.037 0.000 0.744 84 E HN 0.426 nan 8.360 nan 0.000 0.451 85 C N 2.065 121.346 119.300 -0.030 0.000 2.787 85 C HA 0.427 4.890 4.460 0.006 0.000 0.265 85 C C -1.773 173.161 174.990 -0.093 0.000 1.190 85 C CA -1.703 57.278 59.018 -0.061 0.000 1.616 85 C CB 0.614 28.351 27.740 -0.005 0.000 1.732 85 C HN 0.334 nan 8.230 nan 0.000 0.433 86 P HA 0.061 nan 4.420 nan 0.000 0.236 86 P C 0.181 177.518 177.300 0.061 0.000 1.177 86 P CA 0.707 63.700 63.100 -0.177 0.000 0.773 86 P CB 0.194 31.651 31.700 -0.404 0.000 0.878 87 F N -0.363 119.367 119.950 -0.366 0.000 2.556 87 F HA 0.502 5.033 4.527 0.006 0.000 0.327 87 F C 0.759 176.448 175.800 -0.185 0.000 1.059 87 F CA -1.576 56.260 58.000 -0.273 0.000 0.953 87 F CB 2.043 40.836 39.000 -0.346 0.000 1.227 87 F HN -0.416 nan 8.300 nan 0.000 0.478 88 I N 3.433 124.009 120.570 0.011 0.000 2.530 88 I HA 0.311 4.485 4.170 0.006 0.000 0.297 88 I C -2.107 174.088 176.117 0.131 0.000 1.011 88 I CA -2.143 59.151 61.300 -0.010 0.000 1.107 88 I CB 2.297 40.182 38.000 -0.193 0.000 1.285 88 I HN 0.266 nan 8.210 nan 0.000 0.436 89 P HA 0.097 nan 4.420 nan 0.000 0.274 89 P C 0.379 177.700 177.300 0.035 0.000 1.260 89 P CA -0.318 62.819 63.100 0.062 0.000 0.793 89 P CB 0.965 32.693 31.700 0.047 0.000 1.048 90 R N 0.861 121.384 120.500 0.038 0.000 2.112 90 R HA -0.207 4.137 4.340 0.006 0.000 0.242 90 R C 2.221 178.531 176.300 0.016 0.000 1.137 90 R CA 2.354 58.474 56.100 0.033 0.000 0.944 90 R CB -0.499 29.832 30.300 0.051 0.000 0.857 90 R HN 0.555 nan 8.270 nan 0.000 0.435 91 E N 0.409 120.623 120.200 0.025 0.000 2.118 91 E HA -0.214 4.140 4.350 0.006 0.000 0.195 91 E C 1.746 178.349 176.600 0.005 0.000 0.992 91 E CA 1.507 57.923 56.400 0.026 0.000 0.804 91 E CB -0.467 29.258 29.700 0.042 0.000 0.741 91 E HN 0.494 nan 8.360 nan 0.000 0.458 92 A N 1.837 124.642 122.820 -0.025 0.000 1.873 92 A HA 0.034 4.357 4.320 0.006 0.000 0.215 92 A C 2.618 179.965 177.584 -0.394 0.000 1.186 92 A CA 1.798 53.709 52.037 -0.209 0.000 0.616 92 A CB -1.271 17.661 19.000 -0.114 0.000 0.823 92 A HN 0.420 nan 8.150 nan 0.000 0.442 93 G N -0.563 108.135 108.800 -0.171 0.000 2.432 93 G HA2 -0.193 3.770 3.960 0.006 0.000 0.219 93 G HA3 -0.193 3.770 3.960 0.006 0.000 0.219 93 G C 1.416 176.247 174.900 -0.114 0.000 1.135 93 G CA 1.001 46.005 45.100 -0.160 0.000 0.767 93 G HN 0.661 nan 8.290 nan 0.000 0.550 94 E N 0.183 120.347 120.200 -0.059 0.000 2.158 94 E HA 0.120 4.474 4.350 0.006 0.000 0.191 94 E C 2.781 179.380 176.600 -0.001 0.000 0.982 94 E CA 0.527 56.919 56.400 -0.014 0.000 0.823 94 E CB -0.010 29.696 29.700 0.010 0.000 0.766 94 E HN 0.418 nan 8.360 nan 0.000 0.468 95 A N 0.738 123.558 122.820 -0.001 0.000 2.072 95 A HA -0.093 4.231 4.320 0.006 0.000 0.216 95 A C 0.736 178.357 177.584 0.062 0.000 1.156 95 A CA 0.038 52.117 52.037 0.070 0.000 0.701 95 A CB -0.356 18.770 19.000 0.210 0.000 0.816 95 A HN 0.286 nan 8.150 nan 0.000 0.458 96 Y N 2.765 122.923 120.300 -0.237 0.000 2.754 96 Y HA 0.158 4.712 4.550 0.006 0.000 0.349 96 Y C 0.143 175.895 175.900 -0.247 0.000 1.179 96 Y CA -0.230 57.648 58.100 -0.371 0.000 1.538 96 Y CB 0.278 38.296 38.460 -0.737 0.000 1.200 96 Y HN 0.447 nan 8.280 nan 0.000 0.522 97 D N 3.906 124.098 120.400 -0.347 0.000 2.599 97 D HA 0.041 4.685 4.640 0.006 0.000 0.249 97 D C -0.528 175.719 176.300 -0.089 0.000 1.313 97 D CA -0.396 53.538 54.000 -0.111 0.000 0.815 97 D CB -0.878 39.907 40.800 -0.024 0.000 1.077 97 D HN 0.130 nan 8.370 nan 0.000 0.492 98 F N 1.123 120.893 119.950 -0.300 0.000 2.545 98 F HA 0.287 4.818 4.527 0.006 0.000 0.348 98 F C 1.215 176.983 175.800 -0.053 0.000 1.163 98 F CA -0.559 57.329 58.000 -0.187 0.000 1.331 98 F CB 0.424 39.209 39.000 -0.358 0.000 1.138 98 F HN -0.104 nan 8.300 nan 0.000 0.602 99 I N 4.368 125.039 120.570 0.168 0.000 2.530 99 I HA 0.239 4.413 4.170 0.006 0.000 0.297 99 I C -1.674 174.496 176.117 0.088 0.000 1.011 99 I CA -1.760 59.556 61.300 0.026 0.000 1.107 99 I CB 2.634 40.531 38.000 -0.172 0.000 1.285 99 I HN 0.366 nan 8.210 nan 0.000 0.436 100 P HA 0.070 nan 4.420 nan 0.000 0.262 100 P C 0.915 178.373 177.300 0.262 0.000 1.304 100 P CA 0.294 63.464 63.100 0.117 0.000 0.859 100 P CB 0.239 32.026 31.700 0.145 0.000 1.310 101 T N 0.388 115.117 114.554 0.293 0.000 2.881 101 T HA -0.103 4.250 4.350 0.006 0.000 0.270 101 T C 1.790 176.585 174.700 0.159 0.000 1.068 101 T CA 2.069 64.328 62.100 0.266 0.000 1.131 101 T CB -0.555 68.512 68.868 0.331 0.000 0.871 101 T HN 0.323 nan 8.240 nan 0.000 0.479 102 S N 0.008 115.864 115.700 0.261 0.000 2.631 102 S HA 0.310 4.784 4.470 0.006 0.000 0.217 102 S C 0.465 175.122 174.600 0.096 0.000 0.958 102 S CA -0.343 57.963 58.200 0.176 0.000 0.920 102 S CB -0.504 62.834 63.200 0.231 0.000 0.776 102 S HN 0.353 nan 8.310 nan 0.000 0.517 103 M N 1.668 121.348 119.600 0.133 0.000 2.578 103 M HA 0.534 5.017 4.480 0.006 0.000 0.321 103 M C -1.024 175.402 176.300 0.210 0.000 1.182 103 M CA -0.671 54.699 55.300 0.117 0.000 0.965 103 M CB 1.564 34.192 32.600 0.047 0.000 1.694 103 M HN 0.019 nan 8.290 nan 0.000 0.461 104 D N 1.188 121.664 120.400 0.127 0.000 2.350 104 D HA 0.510 5.154 4.640 0.006 0.000 0.238 104 D C -2.547 173.702 176.300 -0.086 0.000 0.989 104 D CA -1.286 52.765 54.000 0.084 0.000 0.921 104 D CB 1.545 42.421 40.800 0.128 0.000 1.297 104 D HN 0.145 nan 8.370 nan 0.000 0.490 105 P HA 0.090 nan 4.420 nan 0.000 0.269 105 P C -1.691 175.527 177.300 -0.136 0.000 1.215 105 P CA -0.734 62.136 63.100 -0.382 0.000 0.780 105 P CB 0.387 31.590 31.700 -0.828 0.000 0.898 106 P HA -0.042 nan 4.420 nan 0.000 0.234 106 P C 1.247 178.549 177.300 0.003 0.000 1.175 106 P CA 0.801 63.882 63.100 -0.032 0.000 0.801 106 P CB 0.206 31.912 31.700 0.011 0.000 0.891 107 E N 0.975 121.200 120.200 0.041 0.000 2.114 107 E HA -0.273 4.081 4.350 0.006 0.000 0.199 107 E C 2.250 178.954 176.600 0.174 0.000 1.008 107 E CA 1.226 57.692 56.400 0.111 0.000 0.810 107 E CB -0.331 29.433 29.700 0.107 0.000 0.739 107 E HN 0.185 nan 8.360 nan 0.000 0.456 108 Q N 0.433 120.284 119.800 0.085 0.000 2.096 108 Q HA -0.240 4.104 4.340 0.006 0.000 0.204 108 Q C 2.228 178.290 176.000 0.103 0.000 0.982 108 Q CA 1.448 57.304 55.803 0.089 0.000 0.850 108 Q CB -0.092 28.613 28.738 -0.056 0.000 0.901 108 Q HN 0.285 nan 8.270 nan 0.000 0.422 109 R N 0.456 120.961 120.500 0.007 0.000 2.134 109 R HA -0.249 4.094 4.340 0.006 0.000 0.248 109 R C 2.460 178.765 176.300 0.009 0.000 1.143 109 R CA 2.340 58.430 56.100 -0.017 0.000 0.957 109 R CB -0.760 29.513 30.300 -0.046 0.000 0.867 109 R HN 0.652 nan 8.270 nan 0.000 0.441 110 Q N -0.325 119.477 119.800 0.002 0.000 2.084 110 Q HA -0.141 4.203 4.340 0.006 0.000 0.202 110 Q C 1.929 177.834 176.000 -0.158 0.000 0.978 110 Q CA 1.618 57.346 55.803 -0.125 0.000 0.844 110 Q CB -0.521 28.060 28.738 -0.262 0.000 0.898 110 Q HN 0.304 nan 8.270 nan 0.000 0.426 111 F N 1.045 120.989 119.950 -0.010 0.000 2.325 111 F HA 0.073 4.604 4.527 0.006 0.000 0.299 111 F C 2.622 178.422 175.800 -0.000 0.000 1.090 111 F CA 0.840 58.841 58.000 0.002 0.000 1.392 111 F CB -0.173 38.839 39.000 0.020 0.000 1.053 111 F HN -0.002 nan 8.300 nan 0.000 0.521 112 R N 0.695 121.300 120.500 0.176 0.000 2.115 112 R HA -0.093 4.251 4.340 0.006 0.000 0.230 112 R C 2.267 178.591 176.300 0.040 0.000 1.111 112 R CA 1.091 57.240 56.100 0.082 0.000 0.976 112 R CB -0.336 29.973 30.300 0.014 0.000 0.870 112 R HN 0.252 nan 8.270 nan 0.000 0.445 113 A N 0.942 123.771 122.820 0.015 0.000 1.930 113 A HA -0.137 4.186 4.320 0.006 0.000 0.217 113 A C 1.968 179.552 177.584 -0.001 0.000 1.175 113 A CA 0.972 53.005 52.037 -0.007 0.000 0.627 113 A CB -0.437 18.545 19.000 -0.031 0.000 0.815 113 A HN 0.371 nan 8.150 nan 0.000 0.443 114 L N -0.334 120.890 121.223 0.003 0.000 2.056 114 L HA 0.027 4.371 4.340 0.006 0.000 0.207 114 L C 2.608 179.498 176.870 0.033 0.000 1.078 114 L CA 2.081 56.926 54.840 0.008 0.000 0.749 114 L CB -0.716 41.346 42.059 0.005 0.000 0.901 114 L HN 0.310 nan 8.230 nan 0.000 0.433 115 A N -0.451 122.404 122.820 0.059 0.000 1.930 115 A HA -0.242 4.082 4.320 0.006 0.000 0.217 115 A C 2.162 179.773 177.584 0.045 0.000 1.175 115 A CA 1.656 53.730 52.037 0.062 0.000 0.627 115 A CB -0.970 18.076 19.000 0.077 0.000 0.815 115 A HN 0.589 nan 8.150 nan 0.000 0.443 116 N N -0.145 118.576 118.700 0.035 0.000 2.364 116 N HA -0.197 4.547 4.740 0.006 0.000 0.183 116 N C 1.761 177.284 175.510 0.023 0.000 1.022 116 N CA 1.604 54.671 53.050 0.028 0.000 0.883 116 N CB -0.343 38.155 38.487 0.018 0.000 0.965 116 N HN 0.678 nan 8.380 nan 0.000 0.438 117 Q N -0.230 119.579 119.800 0.016 0.000 2.369 117 Q HA -0.035 4.309 4.340 0.006 0.000 0.206 117 Q C 1.300 177.306 176.000 0.010 0.000 0.963 117 Q CA 1.133 56.940 55.803 0.007 0.000 0.894 117 Q CB 0.270 29.007 28.738 -0.001 0.000 0.965 117 Q HN 0.406 nan 8.270 nan 0.000 0.475 118 V N -2.833 117.093 119.914 0.022 0.000 3.661 118 V HA 0.122 4.246 4.120 0.006 0.000 0.271 118 V C 1.311 177.427 176.094 0.036 0.000 1.315 118 V CA 0.533 62.846 62.300 0.021 0.000 1.072 118 V CB 0.798 32.636 31.823 0.025 0.000 0.830 118 V HN 0.254 nan 8.190 nan 0.000 0.443 119 V N -2.819 117.125 119.914 0.049 0.000 3.411 119 V HA 0.671 4.795 4.120 0.006 0.000 0.287 119 V C 1.211 177.339 176.094 0.057 0.000 1.543 119 V CA 0.338 62.676 62.300 0.062 0.000 1.028 119 V CB -0.595 31.276 31.823 0.080 0.000 0.840 119 V HN 0.440 nan 8.190 nan 0.000 0.435 120 G N 0.146 108.977 108.800 0.052 0.000 2.712 120 G HA2 0.224 4.188 3.960 0.006 0.000 0.258 120 G HA3 0.224 4.188 3.960 0.006 0.000 0.258 120 G C 0.588 175.517 174.900 0.049 0.000 1.241 120 G CA 0.400 45.543 45.100 0.072 0.000 0.923 120 G HN 0.196 nan 8.290 nan 0.000 0.548 121 M N 0.663 120.266 119.600 0.005 0.000 2.144 121 M HA -0.025 4.458 4.480 0.006 0.000 0.260 121 M C -0.209 176.067 176.300 -0.039 0.000 1.067 121 M CA 1.684 56.943 55.300 -0.068 0.000 1.095 121 M CB -1.053 31.410 32.600 -0.228 0.000 1.365 121 M HN 0.317 nan 8.290 nan 0.000 0.406 122 P HA -0.129 nan 4.420 nan 0.000 0.216 122 P C 1.702 178.995 177.300 -0.012 0.000 1.150 122 P CA 1.297 64.383 63.100 -0.024 0.000 0.837 122 P CB -0.112 31.574 31.700 -0.022 0.000 0.786 123 V N -0.653 119.259 119.914 -0.002 0.000 2.358 123 V HA -0.174 3.950 4.120 0.006 0.000 0.246 123 V C 2.432 178.530 176.094 0.007 0.000 1.047 123 V CA 1.551 63.852 62.300 0.002 0.000 1.035 123 V CB -1.227 30.602 31.823 0.009 0.000 0.658 123 V HN -0.043 nan 8.190 nan 0.000 0.452 124 V N 0.444 120.367 119.914 0.016 0.000 2.380 124 V HA -0.294 3.829 4.120 0.006 0.000 0.251 124 V C 2.258 178.362 176.094 0.018 0.000 1.063 124 V CA 2.221 64.536 62.300 0.025 0.000 1.055 124 V CB -0.733 31.113 31.823 0.038 0.000 0.657 124 V HN 0.564 nan 8.190 nan 0.000 0.455 125 D N -0.124 120.280 120.400 0.005 0.000 2.144 125 D HA -0.111 4.532 4.640 0.006 0.000 0.200 125 D C 2.270 178.573 176.300 0.006 0.000 0.978 125 D CA 1.048 55.050 54.000 0.003 0.000 0.833 125 D CB -0.172 40.623 40.800 -0.007 0.000 0.961 125 D HN 0.433 nan 8.370 nan 0.000 0.470 126 K N 0.049 120.450 120.400 0.001 0.000 2.155 126 K HA 0.044 4.368 4.320 0.006 0.000 0.203 126 K C 1.871 178.474 176.600 0.004 0.000 1.052 126 K CA 0.464 56.750 56.287 -0.000 0.000 0.948 126 K CB 0.131 32.627 32.500 -0.007 0.000 0.728 126 K HN 0.171 nan 8.250 nan 0.000 0.448 127 L N 0.581 121.809 121.223 0.008 0.000 2.592 127 L HA 0.025 4.368 4.340 0.006 0.000 0.227 127 L C 2.179 179.068 176.870 0.032 0.000 1.127 127 L CA 0.083 54.930 54.840 0.013 0.000 0.884 127 L CB -0.180 41.883 42.059 0.006 0.000 1.065 127 L HN 0.239 nan 8.230 nan 0.000 0.457 128 E N 1.225 121.446 120.200 0.035 0.000 2.068 128 E HA -0.309 4.045 4.350 0.006 0.000 0.207 128 E C 1.698 178.334 176.600 0.059 0.000 1.032 128 E CA 2.053 58.483 56.400 0.049 0.000 0.839 128 E CB 0.114 29.836 29.700 0.037 0.000 0.758 128 E HN 0.481 nan 8.360 nan 0.000 0.457 129 N N 0.139 118.865 118.700 0.044 0.000 2.043 129 N HA -0.157 4.587 4.740 0.006 0.000 0.193 129 N C 1.850 177.395 175.510 0.059 0.000 1.037 129 N CA 1.150 54.227 53.050 0.046 0.000 0.851 129 N CB -0.368 38.138 38.487 0.031 0.000 1.027 129 N HN 0.174 nan 8.380 nan 0.000 0.422 130 R N 0.982 121.513 120.500 0.052 0.000 2.096 130 R HA 0.040 4.383 4.340 0.006 0.000 0.235 130 R C 2.352 178.715 176.300 0.106 0.000 1.127 130 R CA 0.420 56.556 56.100 0.059 0.000 0.968 130 R CB -0.861 29.457 30.300 0.031 0.000 0.861 130 R HN 0.379 nan 8.270 nan 0.000 0.440 131 I N 0.823 121.465 120.570 0.119 0.000 2.179 131 I HA -0.304 3.870 4.170 0.006 0.000 0.242 131 I C 2.662 178.959 176.117 0.299 0.000 1.088 131 I CA 1.307 62.741 61.300 0.223 0.000 1.357 131 I CB -0.281 37.829 38.000 0.184 0.000 1.051 131 I HN 0.097 nan 8.210 nan 0.000 0.409 132 Q N 1.155 121.063 119.800 0.180 0.000 2.061 132 Q HA -0.271 4.072 4.340 0.006 0.000 0.204 132 Q C 2.111 178.177 176.000 0.110 0.000 0.984 132 Q CA 1.880 57.763 55.803 0.133 0.000 0.846 132 Q CB -0.333 28.457 28.738 0.087 0.000 0.902 132 Q HN 0.323 nan 8.270 nan 0.000 0.421 133 E N -0.256 120.003 120.200 0.099 0.000 2.051 133 E HA -0.179 4.175 4.350 0.006 0.000 0.192 133 E C 1.908 178.564 176.600 0.093 0.000 0.991 133 E CA 1.223 57.669 56.400 0.076 0.000 0.799 133 E CB -0.357 29.380 29.700 0.061 0.000 0.748 133 E HN 0.404 nan 8.360 nan 0.000 0.449 134 L N 0.852 122.162 121.223 0.146 0.000 2.046 134 L HA -0.063 4.280 4.340 0.006 0.000 0.208 134 L C 2.383 179.341 176.870 0.147 0.000 1.077 134 L CA 2.229 57.172 54.840 0.172 0.000 0.747 134 L CB -0.974 41.238 42.059 0.255 0.000 0.896 134 L HN 0.123 nan 8.230 nan 0.000 0.432 135 A N -1.193 121.691 122.820 0.106 0.000 1.865 135 A HA -0.259 4.065 4.320 0.006 0.000 0.217 135 A C 2.398 179.997 177.584 0.024 0.000 1.191 135 A CA 1.997 53.971 52.037 -0.106 0.000 0.623 135 A CB -1.511 17.334 19.000 -0.259 0.000 0.826 135 A HN 0.621 nan 8.150 nan 0.000 0.444 136 C N -1.266 118.041 119.300 0.013 0.000 2.429 136 C HA -0.050 4.413 4.460 0.006 0.000 0.277 136 C C 3.281 178.267 174.990 -0.007 0.000 1.262 136 C CA 1.293 60.303 59.018 -0.014 0.000 1.733 136 C CB -1.239 26.497 27.740 -0.007 0.000 2.010 136 C HN 0.679 nan 8.230 nan 0.000 0.483 137 S N 0.372 116.087 115.700 0.026 0.000 2.348 137 S HA -0.088 4.385 4.470 0.006 0.000 0.221 137 S C 1.774 176.397 174.600 0.039 0.000 1.033 137 S CA 1.372 59.589 58.200 0.028 0.000 1.010 137 S CB -0.292 62.933 63.200 0.042 0.000 0.891 137 S HN 0.590 nan 8.310 nan 0.000 0.442 138 L N 0.870 122.139 121.223 0.078 0.000 2.017 138 L HA -0.105 4.239 4.340 0.006 0.000 0.208 138 L C 2.362 179.295 176.870 0.104 0.000 1.073 138 L CA 1.357 56.271 54.840 0.123 0.000 0.745 138 L CB -0.558 41.612 42.059 0.186 0.000 0.894 138 L HN 0.374 nan 8.230 nan 0.000 0.432 139 I N -0.385 120.207 120.570 0.036 0.000 2.252 139 I HA -0.255 3.919 4.170 0.006 0.000 0.245 139 I C 2.598 178.580 176.117 -0.225 0.000 1.102 139 I CA 1.083 62.252 61.300 -0.218 0.000 1.385 139 I CB -0.252 37.520 38.000 -0.380 0.000 1.064 139 I HN 0.251 nan 8.210 nan 0.000 0.414 140 E N 1.073 121.196 120.200 -0.129 0.000 2.110 140 E HA -0.182 4.172 4.350 0.006 0.000 0.193 140 E C 2.158 178.734 176.600 -0.040 0.000 0.988 140 E CA 1.603 57.946 56.400 -0.096 0.000 0.804 140 E CB -0.130 29.535 29.700 -0.058 0.000 0.745 140 E HN 0.224 nan 8.360 nan 0.000 0.458 141 S N -0.482 115.214 115.700 -0.007 0.000 2.402 141 S HA -0.010 4.464 4.470 0.006 0.000 0.229 141 S C 1.717 176.350 174.600 0.054 0.000 1.021 141 S CA 0.942 59.158 58.200 0.027 0.000 0.974 141 S CB -0.155 63.070 63.200 0.042 0.000 0.800 141 S HN 0.289 nan 8.310 nan 0.000 0.484 142 L N 0.608 121.868 121.223 0.061 0.000 2.209 142 L HA 0.069 4.413 4.340 0.006 0.000 0.207 142 L C 2.563 179.604 176.870 0.285 0.000 1.094 142 L CA 0.566 55.507 54.840 0.167 0.000 0.790 142 L CB -0.431 41.748 42.059 0.200 0.000 0.932 142 L HN 0.232 nan 8.230 nan 0.000 0.447 143 R N 1.013 121.567 120.500 0.090 0.000 2.136 143 R HA -0.212 4.131 4.340 0.006 0.000 0.242 143 R C -0.474 176.031 176.300 0.342 0.000 1.131 143 R CA 2.525 58.704 56.100 0.132 0.000 0.937 143 R CB -1.335 28.913 30.300 -0.086 0.000 0.863 143 R HN 0.243 nan 8.270 nan 0.000 0.435 144 P HA -0.132 nan 4.420 nan 0.000 0.223 144 P C 0.514 177.850 177.300 0.058 0.000 1.151 144 P CA 1.369 64.535 63.100 0.109 0.000 0.787 144 P CB -0.088 31.644 31.700 0.054 0.000 0.788 145 Q N -0.530 119.301 119.800 0.052 0.000 2.226 145 Q HA -0.010 4.334 4.340 0.006 0.000 0.204 145 Q C 1.699 177.510 176.000 -0.315 0.000 0.975 145 Q CA 1.203 56.958 55.803 -0.081 0.000 0.866 145 Q CB -0.637 28.073 28.738 -0.046 0.000 0.915 145 Q HN 0.327 nan 8.270 nan 0.000 0.440 146 G N 1.219 109.645 108.800 -0.623 0.000 2.162 146 G HA2 -0.317 3.647 3.960 0.006 0.000 0.260 146 G HA3 -0.317 3.647 3.960 0.006 0.000 0.260 146 G C -0.035 173.936 174.900 -1.549 0.000 0.976 146 G CA 0.785 45.137 45.100 -1.246 0.000 0.655 146 G HN 0.479 nan 8.290 nan 0.000 0.533 147 Q N -1.837 117.114 119.800 -1.414 0.000 2.702 147 Q HA 0.622 4.966 4.340 0.006 0.000 0.289 147 Q C -0.397 175.450 176.000 -0.255 0.000 0.923 147 Q CA -0.744 54.585 55.803 -0.791 0.000 0.787 147 Q CB 1.516 30.048 28.738 -0.344 0.000 1.476 147 Q HN 1.564 nan 8.270 nan 0.000 0.402 148 C N -0.550 118.795 119.300 0.075 0.000 3.253 148 C HA 0.619 5.083 4.460 0.006 0.000 0.342 148 C C -1.716 173.407 174.990 0.222 0.000 1.306 148 C CA -0.800 58.359 59.018 0.235 0.000 1.207 148 C CB 1.382 29.420 27.740 0.496 0.000 1.479 148 C HN 0.898 nan 8.230 nan 0.000 0.469 149 N N 1.260 120.072 118.700 0.186 0.000 2.817 149 N HA 0.246 4.990 4.740 0.006 0.000 0.234 149 N C 0.280 175.900 175.510 0.182 0.000 1.066 149 N CA -0.310 52.832 53.050 0.154 0.000 0.926 149 N CB 0.825 39.368 38.487 0.092 0.000 1.176 149 N HN 0.755 nan 8.380 nan 0.000 0.506 150 F N 2.629 122.632 119.950 0.089 0.000 2.115 150 F HA -0.317 4.213 4.527 0.006 0.000 0.300 150 F C 2.548 178.385 175.800 0.062 0.000 1.092 150 F CA 2.079 60.117 58.000 0.064 0.000 1.245 150 F CB -0.151 38.812 39.000 -0.063 0.000 0.995 150 F HN 0.384 nan 8.300 nan 0.000 0.481 151 T N -2.493 112.089 114.554 0.046 0.000 2.708 151 T HA -0.252 4.102 4.350 0.006 0.000 0.266 151 T C 1.926 176.572 174.700 -0.090 0.000 1.037 151 T CA 1.521 63.592 62.100 -0.049 0.000 1.146 151 T CB -0.739 68.133 68.868 0.006 0.000 0.865 151 T HN 0.572 nan 8.240 nan 0.000 0.435 152 E N 0.943 121.124 120.200 -0.032 0.000 2.076 152 E HA -0.144 4.210 4.350 0.006 0.000 0.190 152 E C 1.492 178.075 176.600 -0.028 0.000 0.979 152 E CA 1.197 57.585 56.400 -0.020 0.000 0.807 152 E CB -0.037 29.672 29.700 0.015 0.000 0.761 152 E HN 0.484 nan 8.360 nan 0.000 0.454 153 D N -1.122 119.272 120.400 -0.010 0.000 2.289 153 D HA -0.065 4.578 4.640 0.006 0.000 0.207 153 D C 0.868 177.186 176.300 0.031 0.000 0.966 153 D CA 0.841 54.863 54.000 0.037 0.000 0.868 153 D CB 0.260 41.138 40.800 0.131 0.000 0.943 153 D HN 0.305 nan 8.370 nan 0.000 0.514 154 Y N -0.282 119.829 120.300 -0.314 0.000 3.006 154 Y HA 0.334 4.888 4.550 0.007 0.000 0.236 154 Y C 2.023 177.689 175.900 -0.389 0.000 1.088 154 Y CA 0.552 58.439 58.100 -0.355 0.000 1.307 154 Y CB -0.180 37.997 38.460 -0.471 0.000 1.445 154 Y HN -0.142 nan 8.280 nan 0.000 0.433 155 A N 0.977 123.442 122.820 -0.591 0.000 1.892 155 A HA -0.239 4.085 4.320 0.006 0.000 0.218 155 A C 1.829 179.330 177.584 -0.138 0.000 1.188 155 A CA 2.522 54.394 52.037 -0.274 0.000 0.631 155 A CB -0.640 18.236 19.000 -0.206 0.000 0.822 155 A HN 0.684 nan 8.150 nan 0.000 0.447 156 E N -0.916 119.195 120.200 -0.148 0.000 2.030 156 E HA -0.077 4.277 4.350 0.006 0.000 0.189 156 E C -0.508 176.035 176.600 -0.095 0.000 0.974 156 E CA 0.756 57.101 56.400 -0.093 0.000 0.807 156 E CB -0.636 29.024 29.700 -0.066 0.000 0.771 156 E HN 0.504 nan 8.360 nan 0.000 0.451 157 P HA -0.209 nan 4.420 nan 0.000 0.216 157 P C 1.374 178.622 177.300 -0.086 0.000 1.150 157 P CA 1.202 64.254 63.100 -0.080 0.000 0.837 157 P CB -0.060 31.604 31.700 -0.060 0.000 0.786 158 F N 3.433 123.160 119.950 -0.371 0.000 2.060 158 F HA -0.028 4.504 4.527 0.008 0.000 0.295 158 F C -0.774 174.921 175.800 -0.175 0.000 1.120 158 F CA 1.430 59.197 58.000 -0.389 0.000 1.205 158 F CB -1.971 36.521 39.000 -0.846 0.000 0.986 158 F HN -0.026 nan 8.300 nan 0.000 0.470 159 P HA -0.063 nan 4.420 nan 0.000 0.221 159 P C 2.121 179.312 177.300 -0.183 0.000 1.155 159 P CA 1.608 64.458 63.100 -0.416 0.000 0.812 159 P CB -0.060 31.508 31.700 -0.220 0.000 0.801 160 I N -0.026 120.479 120.570 -0.109 0.000 2.353 160 I HA -0.136 4.037 4.170 0.006 0.000 0.248 160 I C 2.802 178.928 176.117 0.014 0.000 1.119 160 I CA 1.168 62.457 61.300 -0.017 0.000 1.417 160 I CB -0.438 37.548 38.000 -0.022 0.000 1.078 160 I HN -0.154 nan 8.210 nan 0.000 0.421 161 R N 0.364 120.842 120.500 -0.037 0.000 2.115 161 R HA -0.071 4.272 4.340 0.006 0.000 0.230 161 R C 2.222 178.500 176.300 -0.038 0.000 1.111 161 R CA 0.979 57.066 56.100 -0.022 0.000 0.976 161 R CB -0.063 30.226 30.300 -0.018 0.000 0.870 161 R HN 0.266 nan 8.270 nan 0.000 0.445 162 I N -0.003 120.513 120.570 -0.091 0.000 2.252 162 I HA -0.239 3.935 4.170 0.006 0.000 0.245 162 I C 2.084 178.180 176.117 -0.035 0.000 1.102 162 I CA 1.239 62.481 61.300 -0.098 0.000 1.385 162 I CB -0.766 37.102 38.000 -0.220 0.000 1.064 162 I HN 0.059 nan 8.210 nan 0.000 0.414 163 F N 1.404 121.283 119.950 -0.119 0.000 2.146 163 F HA -0.184 4.346 4.527 0.006 0.000 0.298 163 F C 2.545 178.318 175.800 -0.045 0.000 1.096 163 F CA 1.402 59.355 58.000 -0.078 0.000 1.275 163 F CB -0.149 38.805 39.000 -0.076 0.000 1.008 163 F HN -0.084 nan 8.300 nan 0.000 0.480 164 M N -0.375 119.209 119.600 -0.027 0.000 2.213 164 M HA -0.155 4.328 4.480 0.006 0.000 0.263 164 M C 2.262 178.479 176.300 -0.138 0.000 1.062 164 M CA 1.191 56.445 55.300 -0.077 0.000 1.105 164 M CB -1.493 31.119 32.600 0.021 0.000 1.385 164 M HN 0.348 nan 8.290 nan 0.000 0.417 165 L N 0.601 121.755 121.223 -0.115 0.000 2.017 165 L HA -0.149 4.194 4.340 0.006 0.000 0.208 165 L C 2.268 179.049 176.870 -0.148 0.000 1.073 165 L CA 1.516 56.297 54.840 -0.099 0.000 0.745 165 L CB -0.954 41.065 42.059 -0.067 0.000 0.894 165 L HN 0.213 nan 8.230 nan 0.000 0.432 166 L N 0.143 121.236 121.223 -0.217 0.000 2.046 166 L HA -0.067 4.277 4.340 0.006 0.000 0.208 166 L C 2.361 179.046 176.870 -0.307 0.000 1.077 166 L CA 2.102 56.794 54.840 -0.246 0.000 0.747 166 L CB -1.004 40.887 42.059 -0.280 0.000 0.896 166 L HN 0.299 nan 8.230 nan 0.000 0.432 167 A N -0.816 121.717 122.820 -0.478 0.000 2.167 167 A HA 0.291 4.614 4.320 0.006 0.000 0.214 167 A C 1.623 179.097 177.584 -0.185 0.000 1.151 167 A CA 0.649 52.452 52.037 -0.389 0.000 0.735 167 A CB -1.163 17.519 19.000 -0.530 0.000 0.802 167 A HN 0.885 nan 8.150 nan 0.000 0.467 168 G N -0.778 107.932 108.800 -0.150 0.000 2.314 168 G HA2 -0.206 3.757 3.960 0.006 0.000 0.292 168 G HA3 -0.206 3.757 3.960 0.006 0.000 0.292 168 G C -0.194 174.680 174.900 -0.045 0.000 1.059 168 G CA 0.572 45.623 45.100 -0.081 0.000 0.982 168 G HN 0.501 nan 8.290 nan 0.000 0.505 169 L N 0.740 121.946 121.223 -0.029 0.000 2.346 169 L HA 0.540 4.884 4.340 0.006 0.000 0.274 169 L C -1.617 175.283 176.870 0.049 0.000 1.007 169 L CA -2.536 52.330 54.840 0.043 0.000 0.818 169 L CB 2.209 44.338 42.059 0.116 0.000 1.284 169 L HN -0.019 nan 8.230 nan 0.000 0.424 170 P HA 0.027 nan 4.420 nan 0.000 0.268 170 P C -0.109 177.228 177.300 0.061 0.000 1.204 170 P CA -0.007 63.126 63.100 0.055 0.000 0.768 170 P CB 0.919 32.654 31.700 0.057 0.000 0.842 171 E N 1.493 121.717 120.200 0.039 0.000 2.265 171 E HA -0.193 4.160 4.350 0.006 0.000 0.196 171 E C 1.124 177.748 176.600 0.040 0.000 0.996 171 E CA 1.115 57.536 56.400 0.035 0.000 0.832 171 E CB -0.020 29.693 29.700 0.022 0.000 0.756 171 E HN 0.535 nan 8.360 nan 0.000 0.491 172 E N 0.651 120.877 120.200 0.043 0.000 2.401 172 E HA -0.142 4.212 4.350 0.006 0.000 0.199 172 E C 0.849 177.484 176.600 0.058 0.000 1.023 172 E CA 0.754 57.180 56.400 0.043 0.000 0.859 172 E CB 0.049 29.772 29.700 0.038 0.000 0.780 172 E HN 0.202 nan 8.360 nan 0.000 0.523 173 D N -0.614 119.832 120.400 0.078 0.000 2.354 173 D HA 0.070 4.713 4.640 0.006 0.000 0.209 173 D C 1.616 177.939 176.300 0.039 0.000 1.015 173 D CA 0.090 54.144 54.000 0.090 0.000 0.867 173 D CB 0.066 40.967 40.800 0.167 0.000 0.933 173 D HN 0.207 nan 8.370 nan 0.000 0.520 174 I N 1.537 122.128 120.570 0.035 0.000 2.151 174 I HA -0.241 3.932 4.170 0.006 0.000 0.243 174 I C -0.577 175.552 176.117 0.020 0.000 1.080 174 I CA 1.386 62.696 61.300 0.017 0.000 1.339 174 I CB -1.328 36.684 38.000 0.020 0.000 1.039 174 I HN 0.012 nan 8.210 nan 0.000 0.409 175 P HA -0.209 nan 4.420 nan 0.000 0.216 175 P C 1.481 178.834 177.300 0.090 0.000 1.153 175 P CA 1.636 64.769 63.100 0.055 0.000 0.858 175 P CB -0.049 31.678 31.700 0.045 0.000 0.789 176 H N -0.517 118.541 119.070 -0.019 0.000 2.299 176 H HA -0.018 4.542 4.556 0.006 0.000 0.302 176 H C 1.812 177.127 175.328 -0.022 0.000 1.078 176 H CA 1.469 57.505 56.048 -0.020 0.000 1.323 176 H CB -1.040 28.687 29.762 -0.059 0.000 1.381 176 H HN -0.066 nan 8.280 nan 0.000 0.498 177 L N -0.016 121.083 121.223 -0.207 0.000 2.046 177 L HA -0.151 4.193 4.340 0.006 0.000 0.208 177 L C 2.502 179.268 176.870 -0.174 0.000 1.077 177 L CA 1.645 56.307 54.840 -0.297 0.000 0.747 177 L CB -0.430 41.467 42.059 -0.269 0.000 0.896 177 L HN 0.218 nan 8.230 nan 0.000 0.432 178 K N -0.092 120.259 120.400 -0.082 0.000 2.097 178 K HA -0.240 4.083 4.320 0.006 0.000 0.205 178 K C 2.090 178.664 176.600 -0.043 0.000 1.050 178 K CA 1.449 57.705 56.287 -0.052 0.000 0.938 178 K CB -0.556 31.936 32.500 -0.013 0.000 0.718 178 K HN 0.234 nan 8.250 nan 0.000 0.442 179 Y N 0.734 120.962 120.300 -0.119 0.000 2.145 179 Y HA -0.109 4.444 4.550 0.006 0.000 0.286 179 Y C 1.556 177.378 175.900 -0.131 0.000 1.145 179 Y CA 1.802 59.842 58.100 -0.101 0.000 1.148 179 Y CB -0.127 38.281 38.460 -0.087 0.000 0.981 179 Y HN 0.006 nan 8.280 nan 0.000 0.507 180 L N -0.435 120.665 121.223 -0.206 0.000 2.056 180 L HA -0.206 4.138 4.340 0.006 0.000 0.207 180 L C 2.640 179.364 176.870 -0.243 0.000 1.078 180 L CA 1.905 56.581 54.840 -0.273 0.000 0.749 180 L CB -1.332 40.557 42.059 -0.284 0.000 0.901 180 L HN 0.370 nan 8.230 nan 0.000 0.433 181 T N -3.677 110.767 114.554 -0.182 0.000 2.788 181 T HA -0.195 4.159 4.350 0.006 0.000 0.268 181 T C 1.494 176.143 174.700 -0.083 0.000 1.044 181 T CA 1.460 63.495 62.100 -0.108 0.000 1.139 181 T CB -0.400 68.411 68.868 -0.096 0.000 0.867 181 T HN 0.172 nan 8.240 nan 0.000 0.454 182 D N 1.246 121.562 120.400 -0.140 0.000 2.178 182 D HA -0.060 4.583 4.640 0.006 0.000 0.201 182 D C 2.365 178.585 176.300 -0.133 0.000 0.980 182 D CA 0.819 54.746 54.000 -0.121 0.000 0.842 182 D CB -0.229 40.480 40.800 -0.152 0.000 0.948 182 D HN 0.421 nan 8.370 nan 0.000 0.472 183 Q N -0.670 118.986 119.800 -0.240 0.000 2.435 183 Q HA 0.094 4.438 4.340 0.006 0.000 0.207 183 Q C 1.947 177.931 176.000 -0.027 0.000 0.956 183 Q CA 0.367 56.056 55.803 -0.190 0.000 0.917 183 Q CB -0.039 28.522 28.738 -0.295 0.000 0.997 183 Q HN 0.451 nan 8.270 nan 0.000 0.497 184 M N -0.272 119.351 119.600 0.038 0.000 2.435 184 M HA -0.033 4.451 4.480 0.006 0.000 0.265 184 M C 1.767 178.319 176.300 0.419 0.000 1.104 184 M CA 1.493 56.966 55.300 0.288 0.000 1.140 184 M CB 0.137 32.881 32.600 0.239 0.000 1.372 184 M HN 0.210 nan 8.290 nan 0.000 0.456 185 T N -2.252 112.445 114.554 0.239 0.000 3.038 185 T HA 0.190 4.544 4.350 0.006 0.000 0.244 185 T C 1.049 175.885 174.700 0.227 0.000 1.016 185 T CA -0.109 62.111 62.100 0.201 0.000 1.098 185 T CB 0.201 69.151 68.868 0.136 0.000 0.954 185 T HN 0.248 nan 8.240 nan 0.000 0.469 186 R N 2.223 122.822 120.500 0.166 0.000 2.655 186 R HA 0.311 4.655 4.340 0.006 0.000 0.261 186 R C -2.982 173.355 176.300 0.061 0.000 1.624 186 R CA -1.571 54.638 56.100 0.181 0.000 1.655 186 R CB 1.215 31.597 30.300 0.137 0.000 1.356 186 R HN 0.350 nan 8.270 nan 0.000 0.684 187 P HA -0.073 nan 4.420 nan 0.000 0.262 187 P C -0.331 176.931 177.300 -0.064 0.000 1.182 187 P CA 0.410 63.465 63.100 -0.074 0.000 0.761 187 P CB 0.847 32.480 31.700 -0.111 0.000 0.795 188 D N 1.780 122.148 120.400 -0.053 0.000 2.349 188 D HA 0.098 4.741 4.640 0.006 0.000 0.215 188 D C 1.466 177.758 176.300 -0.013 0.000 1.016 188 D CA 0.716 54.707 54.000 -0.015 0.000 0.870 188 D CB -0.164 40.645 40.800 0.015 0.000 0.917 188 D HN 0.588 nan 8.370 nan 0.000 0.524 189 G N 0.122 108.905 108.800 -0.029 0.000 2.391 189 G HA2 -0.341 3.623 3.960 0.006 0.000 0.204 189 G HA3 -0.341 3.623 3.960 0.006 0.000 0.204 189 G C 1.363 176.266 174.900 0.004 0.000 1.012 189 G CA 0.599 45.687 45.100 -0.020 0.000 0.651 189 G HN 0.600 nan 8.290 nan 0.000 0.494 190 S N -0.272 115.448 115.700 0.033 0.000 2.400 190 S HA 0.242 4.715 4.470 0.006 0.000 0.232 190 S C 1.120 175.753 174.600 0.055 0.000 1.025 190 S CA 1.817 60.054 58.200 0.062 0.000 0.993 190 S CB 0.073 63.351 63.200 0.130 0.000 0.808 190 S HN 0.982 nan 8.310 nan 0.000 0.478 191 M N 1.939 121.558 119.600 0.031 0.000 2.518 191 M HA 0.392 4.876 4.480 0.006 0.000 0.300 191 M C -0.545 175.750 176.300 -0.008 0.000 1.175 191 M CA -0.527 54.783 55.300 0.017 0.000 0.890 191 M CB 2.239 34.855 32.600 0.027 0.000 1.710 191 M HN 0.319 nan 8.290 nan 0.000 0.453 192 T N 0.153 114.709 114.554 0.004 0.000 2.849 192 T HA 0.244 4.597 4.350 0.006 0.000 0.284 192 T C 0.704 175.428 174.700 0.041 0.000 1.004 192 T CA -0.498 61.622 62.100 0.032 0.000 1.021 192 T CB 0.656 69.552 68.868 0.047 0.000 1.013 192 T HN 0.645 nan 8.240 nan 0.000 0.527 193 F N 1.655 121.593 119.950 -0.020 0.000 2.095 193 F HA -0.010 4.520 4.527 0.006 0.000 0.298 193 F C 2.554 178.314 175.800 -0.067 0.000 1.104 193 F CA 1.960 59.955 58.000 -0.008 0.000 1.232 193 F CB -1.016 38.022 39.000 0.063 0.000 0.987 193 F HN 0.737 nan 8.300 nan 0.000 0.475 194 A N 0.006 122.907 122.820 0.136 0.000 1.940 194 A HA -0.234 4.090 4.320 0.006 0.000 0.219 194 A C 2.103 179.606 177.584 -0.136 0.000 1.176 194 A CA 2.057 54.096 52.037 0.004 0.000 0.631 194 A CB -0.901 18.147 19.000 0.081 0.000 0.814 194 A HN 0.615 nan 8.150 nan 0.000 0.446 195 E N -0.440 119.704 120.200 -0.092 0.000 2.072 195 E HA -0.013 4.340 4.350 0.006 0.000 0.190 195 E C 2.344 178.859 176.600 -0.143 0.000 0.982 195 E CA 0.824 57.176 56.400 -0.080 0.000 0.803 195 E CB -0.282 29.403 29.700 -0.025 0.000 0.755 195 E HN 0.608 nan 8.360 nan 0.000 0.453 196 A N 1.776 124.469 122.820 -0.212 0.000 1.933 196 A HA -0.235 4.088 4.320 0.006 0.000 0.218 196 A C 2.071 179.432 177.584 -0.372 0.000 1.175 196 A CA 1.557 53.439 52.037 -0.260 0.000 0.628 196 A CB -0.369 18.453 19.000 -0.298 0.000 0.814 196 A HN 0.052 nan 8.150 nan 0.000 0.444 197 K N -0.668 119.375 120.400 -0.595 0.000 2.057 197 K HA -0.161 4.162 4.320 0.006 0.000 0.206 197 K C 1.801 178.015 176.600 -0.644 0.000 1.050 197 K CA 1.405 57.229 56.287 -0.772 0.000 0.935 197 K CB -0.104 31.783 32.500 -1.023 0.000 0.715 197 K HN 0.330 nan 8.250 nan 0.000 0.439 198 E N 0.382 120.371 120.200 -0.352 0.000 2.106 198 E HA -0.134 4.219 4.350 0.006 0.000 0.192 198 E C 1.856 178.447 176.600 -0.015 0.000 0.984 198 E CA 1.098 57.425 56.400 -0.123 0.000 0.806 198 E CB -0.175 29.503 29.700 -0.036 0.000 0.750 198 E HN 0.412 nan 8.360 nan 0.000 0.458 199 A N 1.275 124.073 122.820 -0.037 0.000 1.898 199 A HA -0.112 4.211 4.320 0.006 0.000 0.216 199 A C 2.306 179.955 177.584 0.109 0.000 1.181 199 A CA 0.923 52.998 52.037 0.063 0.000 0.620 199 A CB -0.648 18.384 19.000 0.053 0.000 0.819 199 A HN 0.256 nan 8.150 nan 0.000 0.442 200 L N -1.584 119.636 121.223 -0.006 0.000 2.017 200 L HA -0.178 4.165 4.340 0.006 0.000 0.208 200 L C 2.524 179.566 176.870 0.287 0.000 1.073 200 L CA 1.625 56.505 54.840 0.066 0.000 0.745 200 L CB -0.415 41.616 42.059 -0.046 0.000 0.894 200 L HN 0.479 nan 8.230 nan 0.000 0.432 201 Y N 0.043 120.414 120.300 0.118 0.000 2.181 201 Y HA -0.288 4.266 4.550 0.006 0.000 0.288 201 Y C 2.422 178.389 175.900 0.112 0.000 1.146 201 Y CA 1.299 59.466 58.100 0.111 0.000 1.164 201 Y CB -0.976 37.523 38.460 0.065 0.000 0.982 201 Y HN 0.377 nan 8.280 nan 0.000 0.515 202 D N -0.993 119.578 120.400 0.284 0.000 2.104 202 D HA -0.271 4.372 4.640 0.006 0.000 0.194 202 D C 2.182 178.602 176.300 0.201 0.000 0.994 202 D CA 1.350 55.468 54.000 0.196 0.000 0.830 202 D CB -0.494 40.406 40.800 0.167 0.000 0.959 202 D HN 0.317 nan 8.370 nan 0.000 0.452 203 Y N 0.685 121.069 120.300 0.139 0.000 2.114 203 Y HA -0.177 4.377 4.550 0.006 0.000 0.282 203 Y C 1.975 177.935 175.900 0.100 0.000 1.165 203 Y CA 1.685 59.862 58.100 0.128 0.000 1.148 203 Y CB -0.369 38.194 38.460 0.172 0.000 0.972 203 Y HN 0.056 nan 8.280 nan 0.000 0.504 204 L N -0.575 120.738 121.223 0.149 0.000 2.156 204 L HA -0.163 4.181 4.340 0.006 0.000 0.208 204 L C 2.421 179.276 176.870 -0.026 0.000 1.095 204 L CA 0.880 55.736 54.840 0.026 0.000 0.770 204 L CB -0.522 41.639 42.059 0.170 0.000 0.914 204 L HN 0.275 nan 8.230 nan 0.000 0.439 205 I N 0.643 121.220 120.570 0.011 0.000 2.091 205 I HA -0.286 3.887 4.170 0.006 0.000 0.240 205 I C -0.123 175.971 176.117 -0.039 0.000 1.046 205 I CA 1.887 63.180 61.300 -0.013 0.000 1.306 205 I CB -1.738 36.267 38.000 0.008 0.000 1.018 205 I HN 0.274 nan 8.210 nan 0.000 0.404 206 P HA -0.135 nan 4.420 nan 0.000 0.217 206 P C 1.891 179.142 177.300 -0.083 0.000 1.151 206 P CA 1.697 64.758 63.100 -0.065 0.000 0.828 206 P CB -0.083 31.576 31.700 -0.068 0.000 0.788 207 I N -0.288 120.207 120.570 -0.124 0.000 2.179 207 I HA -0.224 3.950 4.170 0.006 0.000 0.242 207 I C 2.707 178.781 176.117 -0.072 0.000 1.088 207 I CA 1.404 62.631 61.300 -0.121 0.000 1.357 207 I CB -0.724 37.167 38.000 -0.182 0.000 1.051 207 I HN -0.182 nan 8.210 nan 0.000 0.409 208 I N 0.701 121.238 120.570 -0.056 0.000 2.208 208 I HA -0.294 3.879 4.170 0.006 0.000 0.245 208 I C 2.626 178.724 176.117 -0.032 0.000 1.097 208 I CA 1.439 62.718 61.300 -0.035 0.000 1.363 208 I CB -0.322 37.662 38.000 -0.026 0.000 1.051 208 I HN 0.254 nan 8.210 nan 0.000 0.413 209 E N 0.709 120.888 120.200 -0.035 0.000 2.106 209 E HA -0.259 4.094 4.350 0.006 0.000 0.192 209 E C 2.158 178.740 176.600 -0.029 0.000 0.984 209 E CA 1.272 57.654 56.400 -0.029 0.000 0.806 209 E CB -0.159 29.524 29.700 -0.028 0.000 0.750 209 E HN 0.283 nan 8.360 nan 0.000 0.458 210 Q N 0.556 120.334 119.800 -0.037 0.000 2.119 210 Q HA -0.066 4.278 4.340 0.006 0.000 0.201 210 Q C 1.883 177.864 176.000 -0.031 0.000 0.972 210 Q CA 1.301 57.084 55.803 -0.034 0.000 0.847 210 Q CB -0.037 28.676 28.738 -0.042 0.000 0.903 210 Q HN 0.296 nan 8.270 nan 0.000 0.433 211 R N -0.456 120.024 120.500 -0.033 0.000 2.276 211 R HA 0.038 4.382 4.340 0.006 0.000 0.203 211 R C 2.071 178.357 176.300 -0.023 0.000 1.017 211 R CA 0.436 56.519 56.100 -0.029 0.000 1.010 211 R CB 0.106 30.387 30.300 -0.032 0.000 0.900 211 R HN 0.121 nan 8.270 nan 0.000 0.469 212 R N -0.295 120.192 120.500 -0.022 0.000 2.210 212 R HA 0.043 4.386 4.340 0.006 0.000 0.203 212 R C 1.907 178.197 176.300 -0.017 0.000 1.010 212 R CA 0.463 56.553 56.100 -0.018 0.000 1.008 212 R CB 0.287 30.577 30.300 -0.016 0.000 0.923 212 R HN 0.090 nan 8.270 nan 0.000 0.469 213 Q N 0.410 120.199 119.800 -0.018 0.000 2.204 213 Q HA 0.061 4.405 4.340 0.006 0.000 0.198 213 Q C 0.219 176.209 176.000 -0.017 0.000 0.946 213 Q CA 1.150 56.943 55.803 -0.017 0.000 0.859 213 Q CB 0.567 29.294 28.738 -0.017 0.000 0.946 213 Q HN 0.084 nan 8.270 nan 0.000 0.474 214 K N 1.076 121.465 120.400 -0.019 0.000 2.762 214 K HA 0.331 4.655 4.320 0.006 0.000 0.180 214 K C -2.603 173.985 176.600 -0.020 0.000 1.067 214 K CA -1.599 54.676 56.287 -0.019 0.000 0.973 214 K CB 1.538 34.026 32.500 -0.020 0.000 1.290 214 K HN -0.074 nan 8.250 nan 0.000 0.604 215 P HA -0.097 nan 4.420 nan 0.000 0.261 215 P C 0.071 177.358 177.300 -0.021 0.000 1.173 215 P CA 0.371 63.459 63.100 -0.020 0.000 0.760 215 P CB 0.922 32.611 31.700 -0.018 0.000 0.783 216 G N 0.926 109.711 108.800 -0.024 0.000 3.209 216 G HA2 0.466 4.429 3.960 0.006 0.000 0.236 216 G HA3 0.466 4.429 3.960 0.006 0.000 0.236 216 G C 0.522 175.406 174.900 -0.027 0.000 1.329 216 G CA -0.114 44.971 45.100 -0.026 0.000 1.015 216 G HN 0.391 nan 8.290 nan 0.000 0.571 217 T N -1.827 112.709 114.554 -0.030 0.000 3.040 217 T HA 0.154 4.507 4.350 0.006 0.000 0.250 217 T C 0.628 175.304 174.700 -0.041 0.000 1.058 217 T CA 0.640 62.721 62.100 -0.031 0.000 0.988 217 T CB -0.264 68.587 68.868 -0.029 0.000 0.993 217 T HN 0.593 nan 8.240 nan 0.000 0.519 218 D N 1.245 121.616 120.400 -0.048 0.000 2.371 218 D HA 0.285 4.929 4.640 0.006 0.000 0.242 218 D C 1.489 177.748 176.300 -0.069 0.000 1.218 218 D CA 0.060 54.019 54.000 -0.069 0.000 0.945 218 D CB 1.353 42.108 40.800 -0.075 0.000 1.137 218 D HN 0.129 nan 8.370 nan 0.000 0.464 219 A N 1.197 123.956 122.820 -0.101 0.000 1.908 219 A HA -0.152 4.171 4.320 0.006 0.000 0.218 219 A C 2.407 179.963 177.584 -0.045 0.000 1.181 219 A CA 1.130 53.118 52.037 -0.083 0.000 0.627 219 A CB -0.727 18.184 19.000 -0.148 0.000 0.818 219 A HN 0.676 nan 8.150 nan 0.000 0.445 220 I N -0.388 120.152 120.570 -0.051 0.000 2.252 220 I HA -0.210 3.964 4.170 0.006 0.000 0.245 220 I C 2.648 178.754 176.117 -0.018 0.000 1.102 220 I CA 1.459 62.748 61.300 -0.019 0.000 1.385 220 I CB -0.354 37.635 38.000 -0.019 0.000 1.064 220 I HN 0.242 nan 8.210 nan 0.000 0.414 221 S N 0.892 116.575 115.700 -0.028 0.000 2.368 221 S HA -0.104 4.369 4.470 0.006 0.000 0.225 221 S C 2.008 176.598 174.600 -0.018 0.000 1.030 221 S CA 1.020 59.205 58.200 -0.024 0.000 0.999 221 S CB -0.160 63.023 63.200 -0.028 0.000 0.844 221 S HN 0.263 nan 8.310 nan 0.000 0.459 222 I N 1.405 121.964 120.570 -0.019 0.000 2.226 222 I HA -0.103 4.070 4.170 0.006 0.000 0.245 222 I C 2.274 178.389 176.117 -0.004 0.000 1.100 222 I CA 1.022 62.314 61.300 -0.014 0.000 1.374 222 I CB -1.539 36.452 38.000 -0.015 0.000 1.057 222 I HN 0.157 nan 8.210 nan 0.000 0.413 223 V N 1.312 121.229 119.914 0.005 0.000 2.244 223 V HA -0.210 3.914 4.120 0.006 0.000 0.244 223 V C 2.806 178.911 176.094 0.017 0.000 1.042 223 V CA 1.846 64.158 62.300 0.021 0.000 1.006 223 V CB -1.165 30.680 31.823 0.036 0.000 0.641 223 V HN 0.447 nan 8.190 nan 0.000 0.446 224 A N 0.076 122.902 122.820 0.009 0.000 2.024 224 A HA -0.197 4.126 4.320 0.006 0.000 0.220 224 A C 1.826 179.408 177.584 -0.002 0.000 1.164 224 A CA 1.917 53.956 52.037 0.004 0.000 0.643 224 A CB -0.493 18.504 19.000 -0.005 0.000 0.806 224 A HN 0.625 nan 8.150 nan 0.000 0.451 225 N N -0.273 118.423 118.700 -0.007 0.000 2.230 225 N HA 0.110 4.853 4.740 0.006 0.000 0.202 225 N C 0.728 176.229 175.510 -0.015 0.000 1.119 225 N CA 0.621 53.664 53.050 -0.012 0.000 0.851 225 N CB 0.465 38.944 38.487 -0.015 0.000 0.990 225 N HN 0.411 nan 8.380 nan 0.000 0.497 226 G N 0.102 108.894 108.800 -0.012 0.000 2.562 226 G HA2 0.330 4.293 3.960 0.006 0.000 0.275 226 G HA3 0.330 4.293 3.960 0.006 0.000 0.275 226 G C -0.250 174.628 174.900 -0.036 0.000 1.196 226 G CA -0.245 44.842 45.100 -0.021 0.000 0.908 226 G HN 0.063 nan 8.290 nan 0.000 0.524 227 Q N -1.246 118.522 119.800 -0.053 0.000 2.345 227 Q HA 0.477 4.821 4.340 0.006 0.000 0.268 227 Q C -0.724 175.202 176.000 -0.124 0.000 1.054 227 Q CA -0.902 54.854 55.803 -0.077 0.000 0.835 227 Q CB 2.692 31.392 28.738 -0.064 0.000 1.339 227 Q HN 0.482 nan 8.270 nan 0.000 0.447 228 V N 0.126 119.929 119.914 -0.185 0.000 2.293 228 V HA 0.380 4.503 4.120 0.006 0.000 0.275 228 V C -0.303 175.651 176.094 -0.233 0.000 1.021 228 V CA -0.888 61.226 62.300 -0.310 0.000 0.815 228 V CB 0.675 32.123 31.823 -0.625 0.000 1.025 228 V HN 0.845 nan 8.190 nan 0.000 0.448 229 N N 3.821 122.418 118.700 -0.171 0.000 2.727 229 N HA -0.165 4.578 4.740 0.006 0.000 0.249 229 N C 1.232 176.688 175.510 -0.091 0.000 1.048 229 N CA 2.081 55.060 53.050 -0.118 0.000 0.714 229 N CB -1.185 37.231 38.487 -0.119 0.000 0.959 229 N HN 1.817 nan 8.380 nan 0.000 0.544 230 G N -2.093 106.658 108.800 -0.082 0.000 2.284 230 G HA2 -0.299 3.665 3.960 0.006 0.000 0.216 230 G HA3 -0.299 3.665 3.960 0.006 0.000 0.216 230 G C 0.010 174.876 174.900 -0.057 0.000 1.009 230 G CA 0.342 45.406 45.100 -0.061 0.000 0.625 230 G HN 0.818 nan 8.290 nan 0.000 0.501 231 R N 0.426 120.883 120.500 -0.071 0.000 2.873 231 R HA 0.780 5.124 4.340 0.006 0.000 0.264 231 R C -3.266 172.997 176.300 -0.061 0.000 1.026 231 R CA -2.578 53.489 56.100 -0.056 0.000 1.002 231 R CB -0.079 30.193 30.300 -0.047 0.000 1.174 231 R HN 0.094 nan 8.270 nan 0.000 0.488 232 P HA 0.072 nan 4.420 nan 0.000 0.267 232 P C -0.343 176.941 177.300 -0.026 0.000 1.205 232 P CA -0.133 62.949 63.100 -0.031 0.000 0.765 232 P CB 0.461 32.150 31.700 -0.019 0.000 0.828 233 I N 2.849 123.406 120.570 -0.022 0.000 2.779 233 I HA 0.117 4.291 4.170 0.006 0.000 0.285 233 I C 0.676 176.810 176.117 0.029 0.000 1.134 233 I CA 0.008 61.314 61.300 0.011 0.000 1.398 233 I CB 0.877 38.893 38.000 0.028 0.000 1.404 233 I HN 0.384 nan 8.210 nan 0.000 0.587 234 T N 2.137 116.725 114.554 0.057 0.000 2.874 234 T HA 0.221 4.575 4.350 0.006 0.000 0.281 234 T C 1.015 175.729 174.700 0.023 0.000 0.994 234 T CA -0.536 61.585 62.100 0.035 0.000 1.015 234 T CB 1.571 70.463 68.868 0.040 0.000 1.028 234 T HN 0.650 nan 8.240 nan 0.000 0.523 235 S N 0.555 116.257 115.700 0.002 0.000 2.383 235 S HA -0.142 4.332 4.470 0.006 0.000 0.229 235 S C 1.667 176.246 174.600 -0.036 0.000 1.030 235 S CA 1.650 59.841 58.200 -0.015 0.000 1.002 235 S CB -0.638 62.550 63.200 -0.020 0.000 0.829 235 S HN 0.978 nan 8.310 nan 0.000 0.467 236 D N 0.971 121.350 120.400 -0.036 0.000 2.117 236 D HA -0.131 4.513 4.640 0.006 0.000 0.197 236 D C 1.900 178.155 176.300 -0.076 0.000 0.987 236 D CA 1.266 55.221 54.000 -0.074 0.000 0.829 236 D CB -0.102 40.669 40.800 -0.048 0.000 0.961 236 D HN 0.452 nan 8.370 nan 0.000 0.460 237 E N -0.217 119.983 120.200 -0.001 0.000 2.106 237 E HA -0.110 4.243 4.350 0.006 0.000 0.192 237 E C 2.137 178.766 176.600 0.048 0.000 0.984 237 E CA 0.866 57.295 56.400 0.049 0.000 0.806 237 E CB -0.144 29.687 29.700 0.218 0.000 0.750 237 E HN 0.390 nan 8.360 nan 0.000 0.458 238 A N 1.762 124.602 122.820 0.033 0.000 1.898 238 A HA -0.224 4.100 4.320 0.006 0.000 0.216 238 A C 2.072 179.652 177.584 -0.006 0.000 1.181 238 A CA 1.547 53.601 52.037 0.028 0.000 0.620 238 A CB -0.354 18.655 19.000 0.014 0.000 0.819 238 A HN 0.066 nan 8.150 nan 0.000 0.442 239 K N -0.322 120.033 120.400 -0.074 0.000 2.057 239 K HA -0.149 4.175 4.320 0.006 0.000 0.207 239 K C 2.203 178.704 176.600 -0.165 0.000 1.049 239 K CA 1.439 57.636 56.287 -0.151 0.000 0.931 239 K CB -0.192 32.114 32.500 -0.323 0.000 0.714 239 K HN 0.423 nan 8.250 nan 0.000 0.440 240 R N 0.013 120.407 120.500 -0.178 0.000 2.148 240 R HA -0.068 4.275 4.340 0.006 0.000 0.227 240 R C 2.361 178.743 176.300 0.136 0.000 1.103 240 R CA 1.541 57.653 56.100 0.021 0.000 0.983 240 R CB -0.144 30.140 30.300 -0.026 0.000 0.874 240 R HN 0.343 nan 8.270 nan 0.000 0.451 241 M N -0.418 119.218 119.600 0.060 0.000 2.216 241 M HA -0.113 4.370 4.480 0.006 0.000 0.264 241 M C 1.936 178.255 176.300 0.032 0.000 1.080 241 M CA 1.396 56.732 55.300 0.061 0.000 1.153 241 M CB 0.082 32.741 32.600 0.099 0.000 1.356 241 M HN 0.216 nan 8.290 nan 0.000 0.432 242 C N 0.612 119.943 119.300 0.052 0.000 2.425 242 C HA -0.063 4.401 4.460 0.006 0.000 0.277 242 C C 2.742 177.756 174.990 0.041 0.000 1.280 242 C CA 1.026 60.087 59.018 0.070 0.000 1.744 242 C CB -1.895 25.897 27.740 0.087 0.000 1.989 242 C HN 0.811 nan 8.230 nan 0.000 0.491 243 G N 0.451 109.286 108.800 0.058 0.000 2.446 243 G HA2 -0.239 3.725 3.960 0.006 0.000 0.217 243 G HA3 -0.239 3.725 3.960 0.006 0.000 0.217 243 G C 1.522 176.021 174.900 -0.667 0.000 1.168 243 G CA 1.124 46.204 45.100 -0.033 0.000 0.771 243 G HN 0.478 nan 8.290 nan 0.000 0.551 244 L N 0.490 121.193 121.223 -0.867 0.000 2.046 244 L HA 0.069 4.413 4.340 0.006 0.000 0.208 244 L C 2.731 179.364 176.870 -0.395 0.000 1.077 244 L CA 1.375 55.685 54.840 -0.885 0.000 0.747 244 L CB -0.425 41.390 42.059 -0.406 0.000 0.896 244 L HN 0.221 nan 8.230 nan 0.000 0.432 245 L N -1.168 119.943 121.223 -0.186 0.000 2.042 245 L HA -0.266 4.077 4.340 0.006 0.000 0.210 245 L C 2.521 179.244 176.870 -0.244 0.000 1.076 245 L CA 1.330 56.131 54.840 -0.065 0.000 0.749 245 L CB -0.626 41.541 42.059 0.180 0.000 0.893 245 L HN 0.345 nan 8.230 nan 0.000 0.432 246 L N -1.090 120.049 121.223 -0.140 0.000 2.046 246 L HA -0.180 4.163 4.340 0.006 0.000 0.208 246 L C 2.543 179.201 176.870 -0.352 0.000 1.077 246 L CA 0.940 55.662 54.840 -0.197 0.000 0.747 246 L CB -0.676 41.387 42.059 0.006 0.000 0.896 246 L HN 0.113 nan 8.230 nan 0.000 0.432 247 V N 0.401 120.135 119.914 -0.299 0.000 2.358 247 V HA -0.171 3.953 4.120 0.006 0.000 0.246 247 V C 2.677 178.641 176.094 -0.217 0.000 1.047 247 V CA 1.916 64.089 62.300 -0.212 0.000 1.035 247 V CB -1.223 30.511 31.823 -0.149 0.000 0.658 247 V HN 0.552 nan 8.190 nan 0.000 0.452 248 G N 0.174 108.814 108.800 -0.266 0.000 2.418 248 G HA2 -0.143 3.821 3.960 0.006 0.000 0.217 248 G HA3 -0.143 3.821 3.960 0.006 0.000 0.217 248 G C 1.565 176.259 174.900 -0.344 0.000 1.158 248 G CA 0.894 45.859 45.100 -0.225 0.000 0.771 248 G HN 0.594 nan 8.290 nan 0.000 0.545 249 G N -0.096 108.275 108.800 -0.714 0.000 2.572 249 G HA2 0.139 4.103 3.960 0.006 0.000 0.216 249 G HA3 0.139 4.103 3.960 0.006 0.000 0.216 249 G C 1.254 175.862 174.900 -0.487 0.000 1.133 249 G CA 0.271 44.842 45.100 -0.881 0.000 0.791 249 G HN 0.330 nan 8.290 nan 0.000 0.538 250 L N -0.260 120.740 121.223 -0.371 0.000 2.693 250 L HA 0.390 4.734 4.340 0.006 0.000 0.235 250 L C 1.196 178.001 176.870 -0.110 0.000 1.127 250 L CA 0.524 55.251 54.840 -0.189 0.000 0.914 250 L CB 1.019 42.986 42.059 -0.153 0.000 1.193 250 L HN 0.030 nan 8.230 nan 0.000 0.502 251 D N -1.962 118.384 120.400 -0.091 0.000 3.165 251 D HA -0.031 4.612 4.640 0.006 0.000 0.264 251 D C 2.047 178.351 176.300 0.008 0.000 1.363 251 D CA 1.366 55.347 54.000 -0.031 0.000 1.166 251 D CB 0.323 41.120 40.800 -0.006 0.000 1.291 251 D HN 0.143 nan 8.370 nan 0.000 0.390 252 T N -0.394 114.169 114.554 0.016 0.000 2.580 252 T HA -0.169 4.184 4.350 0.006 0.000 0.265 252 T C 2.098 176.868 174.700 0.116 0.000 1.063 252 T CA 2.086 64.222 62.100 0.060 0.000 1.170 252 T CB -1.098 67.793 68.868 0.038 0.000 0.863 252 T HN -0.016 nan 8.240 nan 0.000 0.418 253 V N 1.606 121.575 119.914 0.091 0.000 2.332 253 V HA -0.163 3.960 4.120 0.006 0.000 0.248 253 V C 2.981 179.180 176.094 0.174 0.000 1.055 253 V CA 1.534 63.928 62.300 0.158 0.000 1.038 253 V CB -0.972 30.908 31.823 0.095 0.000 0.651 253 V HN 0.406 nan 8.190 nan 0.000 0.450 254 V N 0.788 120.750 119.914 0.080 0.000 2.282 254 V HA -0.298 3.825 4.120 0.006 0.000 0.249 254 V C 2.317 178.442 176.094 0.051 0.000 1.057 254 V CA 2.439 64.768 62.300 0.048 0.000 1.032 254 V CB -0.790 31.028 31.823 -0.009 0.000 0.645 254 V HN 0.618 nan 8.190 nan 0.000 0.447 255 N N -0.789 117.940 118.700 0.050 0.000 2.216 255 N HA -0.117 4.626 4.740 0.006 0.000 0.183 255 N C 1.804 177.323 175.510 0.016 0.000 1.017 255 N CA 1.464 54.492 53.050 -0.036 0.000 0.861 255 N CB -0.334 38.165 38.487 0.019 0.000 0.986 255 N HN 0.538 nan 8.380 nan 0.000 0.428 256 F N 2.303 122.324 119.950 0.119 0.000 2.134 256 F HA -0.076 4.455 4.527 0.007 0.000 0.299 256 F C 2.175 178.066 175.800 0.152 0.000 1.097 256 F CA 0.946 59.080 58.000 0.224 0.000 1.264 256 F CB -0.168 38.913 39.000 0.135 0.000 1.001 256 F HN -0.087 nan 8.300 nan 0.000 0.479 257 L N -0.634 120.676 121.223 0.145 0.000 2.042 257 L HA -0.287 4.056 4.340 0.006 0.000 0.210 257 L C 2.545 179.419 176.870 0.007 0.000 1.076 257 L CA 1.607 56.528 54.840 0.134 0.000 0.749 257 L CB -1.039 41.251 42.059 0.385 0.000 0.893 257 L HN 0.087 nan 8.230 nan 0.000 0.432 258 S N -0.514 115.197 115.700 0.019 0.000 2.382 258 S HA -0.133 4.340 4.470 0.006 0.000 0.228 258 S C 1.768 176.139 174.600 -0.382 0.000 1.027 258 S CA 1.258 59.397 58.200 -0.101 0.000 0.991 258 S CB -0.330 62.782 63.200 -0.146 0.000 0.823 258 S HN 0.212 nan 8.310 nan 0.000 0.469 259 F N 2.120 121.822 119.950 -0.415 0.000 2.134 259 F HA -0.083 4.447 4.527 0.006 0.000 0.299 259 F C 2.764 177.985 175.800 -0.965 0.000 1.097 259 F CA 0.891 58.501 58.000 -0.651 0.000 1.264 259 F CB -0.983 37.625 39.000 -0.654 0.000 1.001 259 F HN 0.100 nan 8.300 nan 0.000 0.479 260 S N -0.367 114.893 115.700 -0.734 0.000 2.355 260 S HA -0.163 4.311 4.470 0.006 0.000 0.222 260 S C 2.118 176.493 174.600 -0.376 0.000 1.031 260 S CA 1.132 58.961 58.200 -0.618 0.000 0.993 260 S CB -0.254 62.647 63.200 -0.497 0.000 0.859 260 S HN 0.187 nan 8.310 nan 0.000 0.453 261 M N 1.359 120.668 119.600 -0.484 0.000 2.229 261 M HA -0.040 4.444 4.480 0.006 0.000 0.264 261 M C 2.193 178.270 176.300 -0.372 0.000 1.063 261 M CA 1.173 56.115 55.300 -0.596 0.000 1.114 261 M CB -1.201 30.579 32.600 -1.367 0.000 1.387 261 M HN 0.442 nan 8.290 nan 0.000 0.420 262 E N -0.033 119.964 120.200 -0.339 0.000 2.038 262 E HA -0.244 4.110 4.350 0.006 0.000 0.195 262 E C 2.011 178.537 176.600 -0.124 0.000 1.000 262 E CA 1.392 57.684 56.400 -0.180 0.000 0.803 262 E CB -0.238 29.400 29.700 -0.102 0.000 0.750 262 E HN 0.390 nan 8.360 nan 0.000 0.448 263 F N 1.326 121.087 119.950 -0.315 0.000 2.069 263 F HA -0.202 4.329 4.527 0.008 0.000 0.298 263 F C 2.023 177.728 175.800 -0.158 0.000 1.113 263 F CA 1.536 59.402 58.000 -0.224 0.000 1.214 263 F CB -0.218 38.592 39.000 -0.317 0.000 0.978 263 F HN 0.003 nan 8.300 nan 0.000 0.474 264 L N 0.122 121.245 121.223 -0.167 0.000 2.131 264 L HA -0.195 4.149 4.340 0.006 0.000 0.210 264 L C 2.753 179.385 176.870 -0.397 0.000 1.092 264 L CA 1.031 55.736 54.840 -0.226 0.000 0.759 264 L CB -1.139 40.963 42.059 0.072 0.000 0.903 264 L HN 0.316 nan 8.230 nan 0.000 0.435 265 A N -0.075 122.606 122.820 -0.232 0.000 2.067 265 A HA -0.150 4.173 4.320 0.006 0.000 0.219 265 A C 2.142 179.562 177.584 -0.274 0.000 1.158 265 A CA 1.277 53.161 52.037 -0.256 0.000 0.661 265 A CB -0.173 18.860 19.000 0.055 0.000 0.801 265 A HN 0.357 nan 8.150 nan 0.000 0.452 266 K N -0.888 119.336 120.400 -0.293 0.000 2.358 266 K HA 0.158 4.482 4.320 0.006 0.000 0.197 266 K C 0.179 176.576 176.600 -0.339 0.000 1.025 266 K CA 0.344 56.477 56.287 -0.256 0.000 1.104 266 K CB 0.468 32.859 32.500 -0.182 0.000 0.855 266 K HN 0.206 nan 8.250 nan 0.000 0.531 267 S N 1.425 116.833 115.700 -0.487 0.000 2.399 267 S HA 0.266 4.740 4.470 0.006 0.000 0.215 267 S C -2.293 172.160 174.600 -0.244 0.000 1.456 267 S CA -1.830 56.117 58.200 -0.421 0.000 1.199 267 S CB 0.697 63.410 63.200 -0.812 0.000 1.063 267 S HN -0.123 nan 8.310 nan 0.000 0.476 268 P HA -0.165 nan 4.420 nan 0.000 0.216 268 P C 1.087 178.348 177.300 -0.064 0.000 1.154 268 P CA 1.318 64.337 63.100 -0.136 0.000 0.865 268 P CB 0.189 31.826 31.700 -0.105 0.000 0.789 269 E N -1.791 118.391 120.200 -0.030 0.000 2.153 269 E HA -0.215 4.138 4.350 0.006 0.000 0.194 269 E C 1.874 178.448 176.600 -0.042 0.000 0.988 269 E CA 1.050 57.429 56.400 -0.035 0.000 0.811 269 E CB -0.526 29.140 29.700 -0.056 0.000 0.746 269 E HN 0.486 nan 8.360 nan 0.000 0.466 270 H N 0.067 119.121 119.070 -0.026 0.000 2.428 270 H HA 0.070 4.630 4.556 0.005 0.000 0.296 270 H C 1.994 177.457 175.328 0.224 0.000 1.062 270 H CA 0.888 57.017 56.048 0.136 0.000 1.350 270 H CB 0.183 30.028 29.762 0.139 0.000 1.403 270 H HN 0.005 nan 8.280 nan 0.000 0.533 271 R N 0.222 120.815 120.500 0.155 0.000 2.066 271 R HA -0.145 4.199 4.340 0.006 0.000 0.232 271 R C 2.230 178.582 176.300 0.086 0.000 1.131 271 R CA 1.294 57.447 56.100 0.089 0.000 0.955 271 R CB -0.214 30.037 30.300 -0.082 0.000 0.851 271 R HN 0.428 nan 8.270 nan 0.000 0.432 272 Q N 1.335 121.163 119.800 0.046 0.000 2.077 272 Q HA -0.265 4.078 4.340 0.006 0.000 0.206 272 Q C 2.038 178.075 176.000 0.061 0.000 0.989 272 Q CA 2.041 57.865 55.803 0.036 0.000 0.853 272 Q CB -0.040 28.705 28.738 0.010 0.000 0.907 272 Q HN 0.363 nan 8.270 nan 0.000 0.418 273 E N -0.095 120.158 120.200 0.088 0.000 2.070 273 E HA -0.225 4.128 4.350 0.006 0.000 0.197 273 E C 2.025 178.695 176.600 0.116 0.000 1.004 273 E CA 1.594 58.064 56.400 0.117 0.000 0.805 273 E CB -0.177 29.638 29.700 0.192 0.000 0.744 273 E HN 0.492 nan 8.360 nan 0.000 0.451 274 L N 0.418 121.721 121.223 0.132 0.000 2.217 274 L HA -0.088 4.256 4.340 0.006 0.000 0.211 274 L C 2.482 179.386 176.870 0.056 0.000 1.107 274 L CA 0.479 55.358 54.840 0.064 0.000 0.783 274 L CB -0.261 41.825 42.059 0.045 0.000 0.919 274 L HN 0.251 nan 8.230 nan 0.000 0.442 275 I N -0.430 120.180 120.570 0.066 0.000 2.252 275 I HA -0.258 3.916 4.170 0.006 0.000 0.245 275 I C 2.547 178.687 176.117 0.038 0.000 1.102 275 I CA 1.261 62.591 61.300 0.051 0.000 1.385 275 I CB -0.186 37.844 38.000 0.049 0.000 1.064 275 I HN 0.350 nan 8.210 nan 0.000 0.414 276 Q N 0.534 120.358 119.800 0.040 0.000 2.083 276 Q HA -0.009 4.334 4.340 0.006 0.000 0.198 276 Q C 0.659 176.677 176.000 0.031 0.000 0.969 276 Q CA 0.924 56.746 55.803 0.032 0.000 0.838 276 Q CB 0.155 28.912 28.738 0.032 0.000 0.900 276 Q HN 0.407 nan 8.270 nan 0.000 0.436 277 R N 1.005 121.526 120.500 0.036 0.000 2.564 277 R HA 0.176 4.520 4.340 0.006 0.000 0.282 277 R C -2.093 174.220 176.300 0.022 0.000 1.573 277 R CA -1.286 54.832 56.100 0.030 0.000 1.588 277 R CB 1.048 31.370 30.300 0.036 0.000 1.154 277 R HN 0.084 nan 8.270 nan 0.000 0.606 278 P HA -0.241 nan 4.420 nan 0.000 0.219 278 P C 0.891 178.195 177.300 0.007 0.000 1.146 278 P CA 1.308 64.416 63.100 0.013 0.000 0.808 278 P CB 0.375 32.086 31.700 0.017 0.000 0.779 279 E N 0.966 121.174 120.200 0.012 0.000 2.472 279 E HA -0.158 4.196 4.350 0.006 0.000 0.200 279 E C 1.587 178.191 176.600 0.007 0.000 1.046 279 E CA 0.699 57.106 56.400 0.012 0.000 0.871 279 E CB -0.618 29.092 29.700 0.017 0.000 0.806 279 E HN 0.323 nan 8.360 nan 0.000 0.533 280 R N 0.131 120.629 120.500 -0.003 0.000 2.300 280 R HA 0.278 4.622 4.340 0.006 0.000 0.199 280 R C 2.346 178.598 176.300 -0.079 0.000 0.920 280 R CA 0.123 56.212 56.100 -0.019 0.000 1.046 280 R CB -0.092 30.207 30.300 -0.002 0.000 0.984 280 R HN 0.189 nan 8.270 nan 0.000 0.493 281 I N 1.667 122.193 120.570 -0.073 0.000 2.151 281 I HA -0.247 3.927 4.170 0.006 0.000 0.243 281 I C -0.802 175.275 176.117 -0.066 0.000 1.080 281 I CA 1.637 62.878 61.300 -0.099 0.000 1.339 281 I CB -1.092 36.888 38.000 -0.033 0.000 1.039 281 I HN 0.040 nan 8.210 nan 0.000 0.409 282 P HA -0.182 nan 4.420 nan 0.000 0.215 282 P C 1.479 178.792 177.300 0.021 0.000 1.153 282 P CA 1.880 64.994 63.100 0.022 0.000 0.853 282 P CB -0.014 31.706 31.700 0.034 0.000 0.788 283 A N -0.088 122.733 122.820 0.003 0.000 1.898 283 A HA -0.079 4.245 4.320 0.006 0.000 0.216 283 A C 2.311 179.899 177.584 0.007 0.000 1.181 283 A CA 1.969 54.023 52.037 0.028 0.000 0.620 283 A CB -1.595 17.430 19.000 0.043 0.000 0.819 283 A HN 0.182 nan 8.150 nan 0.000 0.442 284 A N -0.961 121.753 122.820 -0.176 0.000 1.933 284 A HA -0.200 4.123 4.320 0.006 0.000 0.218 284 A C 2.386 179.918 177.584 -0.086 0.000 1.175 284 A CA 1.680 53.444 52.037 -0.456 0.000 0.628 284 A CB -1.442 16.800 19.000 -1.262 0.000 0.814 284 A HN 0.875 nan 8.150 nan 0.000 0.444 285 C N -0.552 118.736 119.300 -0.020 0.000 2.413 285 C HA -0.138 4.325 4.460 0.006 0.000 0.276 285 C C 2.577 177.644 174.990 0.128 0.000 1.236 285 C CA 1.903 60.985 59.018 0.107 0.000 1.735 285 C CB -1.035 26.769 27.740 0.108 0.000 2.031 285 C HN 0.687 nan 8.230 nan 0.000 0.474 286 E N 0.687 120.951 120.200 0.106 0.000 2.077 286 E HA -0.210 4.144 4.350 0.006 0.000 0.193 286 E C 2.059 178.717 176.600 0.096 0.000 0.989 286 E CA 1.985 58.454 56.400 0.116 0.000 0.800 286 E CB -0.403 29.389 29.700 0.154 0.000 0.746 286 E HN 0.777 nan 8.360 nan 0.000 0.452 287 E N -0.037 120.247 120.200 0.140 0.000 2.106 287 E HA -0.115 4.238 4.350 0.006 0.000 0.192 287 E C 1.912 178.566 176.600 0.090 0.000 0.984 287 E CA 1.092 57.572 56.400 0.134 0.000 0.806 287 E CB -0.307 29.545 29.700 0.253 0.000 0.750 287 E HN 0.369 nan 8.360 nan 0.000 0.458 288 L N -0.104 121.243 121.223 0.206 0.000 2.141 288 L HA -0.087 4.257 4.340 0.006 0.000 0.209 288 L C 2.452 179.563 176.870 0.402 0.000 1.094 288 L CA 0.670 55.705 54.840 0.325 0.000 0.763 288 L CB -0.340 41.974 42.059 0.424 0.000 0.908 288 L HN 0.208 nan 8.230 nan 0.000 0.437 289 L N -0.485 120.841 121.223 0.172 0.000 2.083 289 L HA -0.217 4.126 4.340 0.006 0.000 0.209 289 L C 2.841 179.490 176.870 -0.369 0.000 1.083 289 L CA 1.154 55.830 54.840 -0.275 0.000 0.752 289 L CB -0.444 41.238 42.059 -0.629 0.000 0.899 289 L HN 0.276 nan 8.230 nan 0.000 0.433 290 R N 0.320 120.636 120.500 -0.307 0.000 2.055 290 R HA -0.195 4.148 4.340 0.006 0.000 0.228 290 R C 2.490 178.627 176.300 -0.271 0.000 1.143 290 R CA 1.459 57.401 56.100 -0.264 0.000 0.945 290 R CB -0.143 30.108 30.300 -0.082 0.000 0.841 290 R HN 0.040 nan 8.270 nan 0.000 0.429 291 R N -0.007 120.293 120.500 -0.334 0.000 2.120 291 R HA -0.088 4.256 4.340 0.006 0.000 0.234 291 R C 0.739 176.522 176.300 -0.862 0.000 1.123 291 R CA 1.632 57.345 56.100 -0.644 0.000 0.975 291 R CB -0.253 29.472 30.300 -0.959 0.000 0.866 291 R HN 0.305 nan 8.270 nan 0.000 0.446 292 F N 0.014 119.852 119.950 -0.185 0.000 2.772 292 F HA 0.385 4.916 4.527 0.006 0.000 0.302 292 F C 0.489 176.148 175.800 -0.236 0.000 1.136 292 F CA -0.530 57.295 58.000 -0.291 0.000 1.322 292 F CB 0.255 39.068 39.000 -0.311 0.000 0.967 292 F HN -0.131 nan 8.300 nan 0.000 0.513 293 S N 1.997 117.585 115.700 -0.186 0.000 2.558 293 S HA 0.124 4.598 4.470 0.006 0.000 0.287 293 S C 0.848 175.263 174.600 -0.307 0.000 1.321 293 S CA 0.044 58.083 58.200 -0.269 0.000 1.048 293 S CB 0.410 63.418 63.200 -0.319 0.000 0.844 293 S HN 0.543 nan 8.310 nan 0.000 0.512 294 L N 2.330 123.396 121.223 -0.260 0.000 3.520 294 L HA 0.563 4.906 4.340 0.006 0.000 0.323 294 L C -0.869 175.853 176.870 -0.246 0.000 1.246 294 L CA -0.602 54.089 54.840 -0.249 0.000 1.085 294 L CB 0.123 42.180 42.059 -0.004 0.000 1.477 294 L HN 0.327 nan 8.230 nan 0.000 0.624 295 V N 1.565 121.317 119.914 -0.270 0.000 2.732 295 V HA 0.881 5.005 4.120 0.006 0.000 0.310 295 V C 0.187 176.104 176.094 -0.296 0.000 1.053 295 V CA -0.007 62.157 62.300 -0.227 0.000 0.957 295 V CB 1.608 33.343 31.823 -0.146 0.000 1.018 295 V HN 0.349 nan 8.190 nan 0.000 0.452 296 A N 2.909 125.580 122.820 -0.247 0.000 2.626 296 A HA 0.644 4.967 4.320 0.006 0.000 0.293 296 A C -0.833 176.671 177.584 -0.132 0.000 1.111 296 A CA -0.621 51.294 52.037 -0.204 0.000 0.874 296 A CB 0.658 19.438 19.000 -0.365 0.000 1.451 296 A HN 0.850 nan 8.150 nan 0.000 0.396 297 D N 1.335 121.709 120.400 -0.044 0.000 2.726 297 D HA 0.870 5.513 4.640 0.006 0.000 0.241 297 D C 0.522 176.849 176.300 0.044 0.000 1.150 297 D CA 0.081 54.052 54.000 -0.048 0.000 1.089 297 D CB 1.081 41.910 40.800 0.048 0.000 1.260 297 D HN 1.034 nan 8.370 nan 0.000 0.637 298 G N -1.777 107.061 108.800 0.063 0.000 2.588 298 G HA2 0.540 4.504 3.960 0.006 0.000 0.281 298 G HA3 0.540 4.504 3.960 0.006 0.000 0.281 298 G C -1.123 173.789 174.900 0.020 0.000 1.223 298 G CA -0.708 44.402 45.100 0.017 0.000 0.871 298 G HN 0.455 nan 8.290 nan 0.000 0.492 299 R N -1.281 119.215 120.500 -0.007 0.000 2.846 299 R HA 0.661 5.005 4.340 0.006 0.000 0.263 299 R C -1.440 174.928 176.300 0.113 0.000 1.080 299 R CA -0.739 55.396 56.100 0.058 0.000 0.961 299 R CB 1.688 32.047 30.300 0.098 0.000 1.231 299 R HN 0.598 nan 8.270 nan 0.000 0.465 300 I N 1.360 122.012 120.570 0.137 0.000 2.545 300 I HA 0.276 4.449 4.170 0.006 0.000 0.292 300 I C -0.751 175.448 176.117 0.136 0.000 1.040 300 I CA -1.057 60.329 61.300 0.144 0.000 1.068 300 I CB 1.463 39.519 38.000 0.093 0.000 1.251 300 I HN 0.220 nan 8.210 nan 0.000 0.424 301 L N 6.284 127.589 121.223 0.137 0.000 2.410 301 L HA 0.126 4.469 4.340 0.006 0.000 0.273 301 L C 1.563 178.436 176.870 0.005 0.000 1.144 301 L CA 0.455 55.308 54.840 0.022 0.000 0.863 301 L CB 0.950 43.040 42.059 0.051 0.000 1.140 301 L HN 0.783 nan 8.230 nan 0.000 0.463 302 T N -1.716 112.813 114.554 -0.042 0.000 3.088 302 T HA 0.088 4.441 4.350 0.006 0.000 0.259 302 T C 0.707 175.401 174.700 -0.010 0.000 1.122 302 T CA 0.431 62.525 62.100 -0.010 0.000 1.095 302 T CB 0.084 68.947 68.868 -0.009 0.000 0.930 302 T HN 0.662 nan 8.240 nan 0.000 0.508 303 S N -0.410 115.269 115.700 -0.036 0.000 2.643 303 S HA 0.346 4.820 4.470 0.006 0.000 0.266 303 S C -2.222 172.349 174.600 -0.049 0.000 1.130 303 S CA -1.230 56.953 58.200 -0.029 0.000 0.817 303 S CB 0.660 63.852 63.200 -0.014 0.000 1.107 303 S HN 0.073 nan 8.310 nan 0.000 0.471 304 D N 1.182 121.567 120.400 -0.025 0.000 2.425 304 D HA 0.450 5.094 4.640 0.006 0.000 0.247 304 D C -0.804 175.492 176.300 -0.005 0.000 1.147 304 D CA 0.949 54.941 54.000 -0.013 0.000 0.879 304 D CB 0.300 41.093 40.800 -0.012 0.000 1.179 304 D HN 0.549 nan 8.370 nan 0.000 0.456 305 Y N 0.477 120.657 120.300 -0.201 0.000 2.482 305 Y HA 0.173 4.726 4.550 0.006 0.000 0.334 305 Y C -1.169 174.646 175.900 -0.142 0.000 1.091 305 Y CA -1.094 56.831 58.100 -0.293 0.000 1.027 305 Y CB 1.428 39.477 38.460 -0.685 0.000 1.306 305 Y HN 0.320 nan 8.280 nan 0.000 0.446 306 E N 6.028 125.848 120.200 -0.633 0.000 2.115 306 E HA 0.341 4.695 4.350 0.006 0.000 0.282 306 E C -1.974 174.179 176.600 -0.744 0.000 0.987 306 E CA -0.500 55.599 56.400 -0.502 0.000 0.797 306 E CB 0.565 30.102 29.700 -0.272 0.000 1.086 306 E HN 0.462 nan 8.360 nan 0.000 0.397 307 F N 5.688 125.264 119.950 -0.624 0.000 2.403 307 F HA 0.264 4.795 4.527 0.006 0.000 0.355 307 F C -0.327 175.376 175.800 -0.162 0.000 1.119 307 F CA -0.612 57.148 58.000 -0.401 0.000 1.007 307 F CB 0.405 39.347 39.000 -0.096 0.000 1.194 307 F HN 0.670 nan 8.300 nan 0.000 0.443 308 H N 4.087 122.824 119.070 -0.554 0.000 2.692 308 H HA -0.184 4.376 4.556 0.006 0.000 0.316 308 H C 1.440 176.613 175.328 -0.258 0.000 1.176 308 H CA 1.058 56.834 56.048 -0.455 0.000 1.142 308 H CB -1.035 28.351 29.762 -0.627 0.000 1.475 308 H HN 1.144 nan 8.280 nan 0.000 0.423 309 G N -1.252 107.447 108.800 -0.168 0.000 2.184 309 G HA2 -0.327 3.637 3.960 0.006 0.000 0.264 309 G HA3 -0.327 3.637 3.960 0.006 0.000 0.264 309 G C 0.296 175.152 174.900 -0.074 0.000 0.975 309 G CA 0.356 45.398 45.100 -0.096 0.000 0.642 309 G HN 0.504 nan 8.290 nan 0.000 0.536 310 V N 1.704 121.551 119.914 -0.111 0.000 2.417 310 V HA 0.467 4.591 4.120 0.006 0.000 0.291 310 V C 0.215 176.214 176.094 -0.159 0.000 1.024 310 V CA -1.027 61.197 62.300 -0.126 0.000 0.861 310 V CB 1.845 33.537 31.823 -0.218 0.000 0.985 310 V HN 0.274 nan 8.190 nan 0.000 0.436 311 Q N 4.731 124.490 119.800 -0.068 0.000 2.307 311 Q HA 0.397 4.741 4.340 0.006 0.000 0.261 311 Q C -0.741 175.303 176.000 0.073 0.000 1.051 311 Q CA 0.179 55.977 55.803 -0.008 0.000 0.911 311 Q CB 1.094 29.878 28.738 0.077 0.000 1.227 311 Q HN 0.583 nan 8.270 nan 0.000 0.418 312 L N 2.214 123.438 121.223 0.002 0.000 2.322 312 L HA 0.482 4.826 4.340 0.006 0.000 0.279 312 L C 0.375 177.359 176.870 0.190 0.000 1.036 312 L CA -0.592 54.322 54.840 0.122 0.000 0.807 312 L CB 1.294 43.333 42.059 -0.034 0.000 1.226 312 L HN 0.302 nan 8.230 nan 0.000 0.433 313 K N 2.730 123.305 120.400 0.292 0.000 2.123 313 K HA 0.279 4.603 4.320 0.006 0.000 0.259 313 K C -0.357 176.295 176.600 0.086 0.000 0.960 313 K CA -0.815 55.496 56.287 0.039 0.000 0.872 313 K CB 1.535 33.811 32.500 -0.373 0.000 1.079 313 K HN 0.444 nan 8.250 nan 0.000 0.440 314 K N 1.667 122.080 120.400 0.022 0.000 2.524 314 K HA -0.041 4.283 4.320 0.006 0.000 0.279 314 K C 0.574 177.213 176.600 0.064 0.000 0.993 314 K CA 1.596 57.902 56.287 0.033 0.000 1.030 314 K CB 0.035 32.539 32.500 0.007 0.000 0.891 314 K HN 0.843 nan 8.250 nan 0.000 0.488 315 G N 2.914 111.767 108.800 0.088 0.000 2.241 315 G HA2 -0.226 3.737 3.960 0.006 0.000 0.244 315 G HA3 -0.226 3.737 3.960 0.006 0.000 0.244 315 G C -0.283 174.724 174.900 0.178 0.000 0.998 315 G CA 0.219 45.383 45.100 0.108 0.000 0.621 315 G HN 0.730 nan 8.290 nan 0.000 0.519 316 D N 1.572 122.126 120.400 0.258 0.000 2.414 316 D HA 0.411 5.055 4.640 0.006 0.000 0.242 316 D C 0.844 177.372 176.300 0.381 0.000 1.129 316 D CA 0.480 54.732 54.000 0.420 0.000 0.885 316 D CB 0.545 41.767 40.800 0.703 0.000 1.198 316 D HN 0.506 nan 8.370 nan 0.000 0.437 317 Q N 0.893 120.906 119.800 0.355 0.000 2.230 317 Q HA 0.592 4.936 4.340 0.006 0.000 0.253 317 Q C -0.378 175.813 176.000 0.317 0.000 0.919 317 Q CA -0.557 55.392 55.803 0.245 0.000 0.908 317 Q CB 2.449 31.258 28.738 0.120 0.000 1.245 317 Q HN 0.448 nan 8.270 nan 0.000 0.437 318 I N 2.887 123.593 120.570 0.228 0.000 2.478 318 I HA 0.245 4.419 4.170 0.006 0.000 0.287 318 I C -1.618 174.524 176.117 0.041 0.000 1.042 318 I CA -1.046 60.385 61.300 0.220 0.000 1.067 318 I CB 1.200 39.309 38.000 0.182 0.000 1.233 318 I HN 0.499 nan 8.210 nan 0.000 0.431 319 L N 8.326 129.582 121.223 0.055 0.000 2.331 319 L HA 0.422 4.766 4.340 0.006 0.000 0.278 319 L C -1.081 175.781 176.870 -0.013 0.000 1.106 319 L CA 0.215 55.048 54.840 -0.012 0.000 0.824 319 L CB 0.845 42.912 42.059 0.012 0.000 1.142 319 L HN 0.529 nan 8.230 nan 0.000 0.443 320 L N 7.346 128.532 121.223 -0.061 0.000 2.445 320 L HA 0.397 4.741 4.340 0.006 0.000 0.252 320 L C -2.217 174.696 176.870 0.072 0.000 1.105 320 L CA -1.746 53.027 54.840 -0.113 0.000 0.943 320 L CB 0.919 42.647 42.059 -0.551 0.000 1.277 320 L HN 0.471 nan 8.230 nan 0.000 0.465 321 P HA 0.028 nan 4.420 nan 0.000 0.259 321 P C 0.239 177.515 177.300 -0.039 0.000 1.211 321 P CA 0.148 63.239 63.100 -0.016 0.000 0.810 321 P CB 0.729 32.445 31.700 0.026 0.000 0.815 322 Q N 2.582 122.355 119.800 -0.045 0.000 2.226 322 Q HA -0.171 4.173 4.340 0.006 0.000 0.204 322 Q C 1.865 177.772 176.000 -0.155 0.000 0.975 322 Q CA 1.444 57.208 55.803 -0.066 0.000 0.866 322 Q CB -0.468 28.199 28.738 -0.118 0.000 0.915 322 Q HN 0.529 nan 8.270 nan 0.000 0.440 323 M N -0.491 118.949 119.600 -0.266 0.000 2.213 323 M HA -0.167 4.316 4.480 0.006 0.000 0.263 323 M C 0.970 177.125 176.300 -0.241 0.000 1.062 323 M CA 1.249 56.349 55.300 -0.334 0.000 1.105 323 M CB 0.128 32.385 32.600 -0.572 0.000 1.385 323 M HN 0.280 nan 8.290 nan 0.000 0.417 324 L N 0.057 121.175 121.223 -0.175 0.000 2.109 324 L HA -0.067 4.277 4.340 0.006 0.000 0.207 324 L C 2.484 179.297 176.870 -0.094 0.000 1.086 324 L CA 1.476 56.249 54.840 -0.110 0.000 0.760 324 L CB -0.937 41.083 42.059 -0.064 0.000 0.910 324 L HN 0.273 nan 8.230 nan 0.000 0.437 325 S N -0.293 115.359 115.700 -0.080 0.000 2.380 325 S HA -0.209 4.264 4.470 0.006 0.000 0.229 325 S C 1.970 176.534 174.600 -0.060 0.000 1.043 325 S CA 1.423 59.583 58.200 -0.067 0.000 1.038 325 S CB -0.953 62.213 63.200 -0.056 0.000 0.872 325 S HN 0.588 nan 8.310 nan 0.000 0.456 326 G N 0.735 109.501 108.800 -0.057 0.000 2.511 326 G HA2 0.063 4.026 3.960 0.006 0.000 0.217 326 G HA3 0.063 4.026 3.960 0.006 0.000 0.217 326 G C 1.125 175.974 174.900 -0.085 0.000 1.133 326 G CA 0.112 45.185 45.100 -0.045 0.000 0.792 326 G HN 0.463 nan 8.290 nan 0.000 0.539 327 L N 0.420 121.579 121.223 -0.108 0.000 2.591 327 L HA 0.161 4.504 4.340 0.006 0.000 0.228 327 L C 0.469 177.289 176.870 -0.084 0.000 1.133 327 L CA -0.224 54.549 54.840 -0.112 0.000 0.880 327 L CB 0.050 42.035 42.059 -0.123 0.000 1.033 327 L HN 0.037 nan 8.230 nan 0.000 0.450 328 D N 1.195 121.549 120.400 -0.076 0.000 2.339 328 D HA -0.021 4.622 4.640 0.006 0.000 0.256 328 D C 1.052 177.319 176.300 -0.056 0.000 1.214 328 D CA 0.215 54.173 54.000 -0.069 0.000 0.877 328 D CB 0.987 41.744 40.800 -0.072 0.000 1.111 328 D HN 0.169 nan 8.370 nan 0.000 0.478 329 E N 2.665 122.834 120.200 -0.051 0.000 2.267 329 E HA -0.190 4.164 4.350 0.006 0.000 0.197 329 E C 1.322 177.900 176.600 -0.036 0.000 0.998 329 E CA 0.699 57.075 56.400 -0.040 0.000 0.830 329 E CB 0.219 29.898 29.700 -0.036 0.000 0.751 329 E HN 0.467 nan 8.360 nan 0.000 0.491 330 R N 0.318 120.792 120.500 -0.043 0.000 2.307 330 R HA -0.002 4.341 4.340 0.006 0.000 0.199 330 R C 1.638 177.917 176.300 -0.036 0.000 1.000 330 R CA 0.558 56.634 56.100 -0.040 0.000 1.023 330 R CB 0.170 30.440 30.300 -0.049 0.000 0.908 330 R HN 0.189 nan 8.270 nan 0.000 0.473 331 E N -0.406 119.771 120.200 -0.038 0.000 2.332 331 E HA 0.134 4.487 4.350 0.006 0.000 0.202 331 E C -0.242 176.344 176.600 -0.024 0.000 0.877 331 E CA 0.161 56.541 56.400 -0.033 0.000 0.979 331 E CB 0.692 30.367 29.700 -0.041 0.000 0.969 331 E HN 0.155 nan 8.360 nan 0.000 0.495 332 N N 0.645 119.330 118.700 -0.025 0.000 2.480 332 N HA 0.286 5.029 4.740 0.006 0.000 0.289 332 N C -1.119 174.382 175.510 -0.014 0.000 1.073 332 N CA -0.161 52.880 53.050 -0.015 0.000 0.885 332 N CB 2.014 40.489 38.487 -0.019 0.000 1.421 332 N HN -0.006 nan 8.380 nan 0.000 0.503 333 A N 0.643 123.461 122.820 -0.004 0.000 2.498 333 A HA 0.200 4.524 4.320 0.006 0.000 0.239 333 A C 0.787 178.375 177.584 0.008 0.000 1.068 333 A CA 0.040 52.076 52.037 -0.002 0.000 0.766 333 A CB -0.248 18.752 19.000 0.001 0.000 1.003 333 A HN 0.961 nan 8.150 nan 0.000 0.497 334 C N 2.446 121.746 119.300 0.001 0.000 3.727 334 C HA -0.105 4.359 4.460 0.006 0.000 0.293 334 C C -0.138 174.868 174.990 0.026 0.000 1.339 334 C CA -0.028 58.998 59.018 0.014 0.000 2.150 334 C CB -2.339 25.409 27.740 0.014 0.000 1.383 334 C HN 0.897 nan 8.230 nan 0.000 0.614 335 P HA -0.202 nan 4.420 nan 0.000 0.216 335 P C 1.437 178.683 177.300 -0.089 0.000 1.150 335 P CA 1.747 64.815 63.100 -0.053 0.000 0.843 335 P CB -0.021 31.642 31.700 -0.063 0.000 0.787 336 M N -1.701 117.863 119.600 -0.060 0.000 2.557 336 M HA -0.008 4.475 4.480 0.006 0.000 0.259 336 M C 1.421 177.681 176.300 -0.066 0.000 1.086 336 M CA 0.507 55.753 55.300 -0.090 0.000 1.096 336 M CB -1.923 30.654 32.600 -0.038 0.000 1.424 336 M HN 0.127 nan 8.290 nan 0.000 0.488 337 H N 0.751 119.761 119.070 -0.101 0.000 2.525 337 H HA 0.326 4.885 4.556 0.006 0.000 0.339 337 H C -1.127 174.128 175.328 -0.122 0.000 1.109 337 H CA -0.312 55.694 56.048 -0.070 0.000 1.352 337 H CB 1.503 31.249 29.762 -0.027 0.000 1.461 337 H HN -0.156 nan 8.280 nan 0.000 0.533 338 V N 5.619 125.081 119.914 -0.753 0.000 2.350 338 V HA 0.056 4.180 4.120 0.006 0.000 0.276 338 V C -0.058 175.605 176.094 -0.718 0.000 1.028 338 V CA -0.374 61.520 62.300 -0.675 0.000 0.860 338 V CB 1.135 32.458 31.823 -0.834 0.000 0.990 338 V HN 0.717 nan 8.190 nan 0.000 0.453 339 D N 4.095 124.253 120.400 -0.402 0.000 2.469 339 D HA 0.350 4.994 4.640 0.006 0.000 0.251 339 D C 0.432 176.748 176.300 0.026 0.000 1.173 339 D CA -0.569 53.328 54.000 -0.173 0.000 0.882 339 D CB 1.114 41.943 40.800 0.049 0.000 1.129 339 D HN 0.222 nan 8.370 nan 0.000 0.549 340 F N 1.390 121.382 119.950 0.070 0.000 2.408 340 F HA -0.021 4.509 4.527 0.005 0.000 0.300 340 F C 2.145 177.978 175.800 0.055 0.000 1.090 340 F CA 0.458 58.501 58.000 0.072 0.000 1.427 340 F CB -0.402 38.654 39.000 0.093 0.000 1.070 340 F HN 0.282 nan 8.300 nan 0.000 0.549 341 S N -0.904 114.922 115.700 0.210 0.000 2.572 341 S HA 0.082 4.556 4.470 0.006 0.000 0.228 341 S C 0.838 175.502 174.600 0.106 0.000 0.963 341 S CA -0.534 57.749 58.200 0.138 0.000 0.939 341 S CB -0.245 63.018 63.200 0.105 0.000 0.804 341 S HN 0.173 nan 8.310 nan 0.000 0.480 342 R N 1.603 122.168 120.500 0.109 0.000 2.504 342 R HA -0.028 4.315 4.340 0.006 0.000 0.291 342 R C 1.086 177.429 176.300 0.072 0.000 0.974 342 R CA 0.327 56.477 56.100 0.083 0.000 1.077 342 R CB 0.284 30.630 30.300 0.076 0.000 0.926 342 R HN 0.185 nan 8.270 nan 0.000 0.407 343 Q N 2.762 122.595 119.800 0.055 0.000 1.993 343 Q HA -0.118 4.226 4.340 0.006 0.000 0.202 343 Q C -0.087 175.937 176.000 0.041 0.000 0.984 343 Q CA 1.842 57.673 55.803 0.045 0.000 0.837 343 Q CB 0.231 28.990 28.738 0.035 0.000 0.902 343 Q HN 0.362 nan 8.270 nan 0.000 0.423 344 K N -0.154 120.266 120.400 0.034 0.000 2.530 344 K HA 0.301 4.625 4.320 0.006 0.000 0.230 344 K C -1.586 175.030 176.600 0.027 0.000 1.002 344 K CA -0.146 56.157 56.287 0.026 0.000 1.014 344 K CB 1.770 34.278 32.500 0.014 0.000 1.286 344 K HN -0.144 nan 8.250 nan 0.000 0.480 345 V N 2.101 122.041 119.914 0.043 0.000 2.364 345 V HA 0.077 4.201 4.120 0.006 0.000 0.252 345 V C 0.290 176.402 176.094 0.030 0.000 1.075 345 V CA -0.238 62.101 62.300 0.065 0.000 1.033 345 V CB 0.440 32.333 31.823 0.117 0.000 1.116 345 V HN 0.608 nan 8.190 nan 0.000 0.488 346 S N 4.974 120.680 115.700 0.009 0.000 2.508 346 S HA 0.727 5.200 4.470 0.006 0.000 0.284 346 S C -0.538 174.063 174.600 0.001 0.000 1.192 346 S CA -0.421 57.748 58.200 -0.051 0.000 1.070 346 S CB 0.401 63.579 63.200 -0.037 0.000 1.004 346 S HN 1.121 nan 8.310 nan 0.000 0.493 347 H N -0.163 118.886 119.070 -0.034 0.000 2.935 347 H HA 0.448 5.008 4.556 0.006 0.000 0.297 347 H C -0.581 174.718 175.328 -0.049 0.000 1.423 347 H CA -0.322 55.686 56.048 -0.067 0.000 1.161 347 H CB 0.535 30.237 29.762 -0.099 0.000 1.841 347 H HN 0.345 nan 8.280 nan 0.000 0.506 348 T N -2.615 112.048 114.554 0.182 0.000 3.487 348 T HA 0.180 4.534 4.350 0.006 0.000 0.287 348 T C 0.505 175.239 174.700 0.057 0.000 1.004 348 T CA 0.166 62.338 62.100 0.120 0.000 0.977 348 T CB -0.376 68.506 68.868 0.023 0.000 1.180 348 T HN 0.604 nan 8.240 nan 0.000 0.490 349 T N 1.485 116.072 114.554 0.056 0.000 2.759 349 T HA 0.004 4.358 4.350 0.006 0.000 0.269 349 T C 0.442 174.901 174.700 -0.401 0.000 1.042 349 T CA 1.373 63.248 62.100 -0.374 0.000 1.140 349 T CB -0.395 67.955 68.868 -0.863 0.000 0.864 349 T HN 0.493 nan 8.240 nan 0.000 0.455 350 F N 1.235 121.167 119.950 -0.030 0.000 2.660 350 F HA 0.472 5.003 4.527 0.006 0.000 0.297 350 F C 1.561 177.314 175.800 -0.077 0.000 1.132 350 F CA -0.266 57.692 58.000 -0.070 0.000 1.372 350 F CB -0.535 38.427 39.000 -0.062 0.000 1.003 350 F HN 0.299 nan 8.300 nan 0.000 0.524 351 G N 0.059 108.867 108.800 0.014 0.000 2.698 351 G HA2 -0.101 3.862 3.960 0.006 0.000 0.225 351 G HA3 -0.101 3.862 3.960 0.006 0.000 0.225 351 G C -1.440 173.444 174.900 -0.027 0.000 1.345 351 G CA -0.648 44.377 45.100 -0.125 0.000 0.871 351 G HN 0.531 nan 8.290 nan 0.000 0.540 352 H N -1.027 117.885 119.070 -0.265 0.000 3.079 352 H HA 0.689 5.248 4.556 0.006 0.000 0.356 352 H C 0.568 175.896 175.328 -0.000 0.000 1.221 352 H CA 1.840 57.841 56.048 -0.078 0.000 1.185 352 H CB 1.365 31.139 29.762 0.019 0.000 1.882 352 H HN 2.650 nan 8.280 nan 0.000 0.543 353 G N 0.954 109.515 108.800 -0.400 0.000 2.527 353 G HA2 -0.245 3.719 3.960 0.006 0.000 0.227 353 G HA3 -0.245 3.719 3.960 0.006 0.000 0.227 353 G C 0.989 175.847 174.900 -0.069 0.000 1.291 353 G CA 0.491 45.516 45.100 -0.126 0.000 0.904 353 G HN 1.383 nan 8.290 nan 0.000 0.577 354 S N -0.935 114.754 115.700 -0.019 0.000 2.555 354 S HA 0.035 4.508 4.470 0.006 0.000 0.230 354 S C 1.269 175.718 174.600 -0.252 0.000 0.978 354 S CA 1.635 59.745 58.200 -0.149 0.000 0.934 354 S CB -0.205 62.839 63.200 -0.260 0.000 0.766 354 S HN 0.722 nan 8.310 nan 0.000 0.533 355 H N 0.597 119.647 119.070 -0.033 0.000 2.520 355 H HA 0.384 4.943 4.556 0.006 0.000 0.284 355 H C 0.121 175.422 175.328 -0.045 0.000 1.037 355 H CA -0.404 55.628 56.048 -0.026 0.000 1.168 355 H CB 0.032 29.794 29.762 -0.001 0.000 1.497 355 H HN 0.361 nan 8.280 nan 0.000 0.547 356 L N 1.458 122.683 121.223 0.003 0.000 2.653 356 L HA -0.153 4.191 4.340 0.006 0.000 0.288 356 L C 0.953 177.817 176.870 -0.011 0.000 1.243 356 L CA 0.119 54.953 54.840 -0.011 0.000 0.906 356 L CB 0.197 42.233 42.059 -0.038 0.000 1.154 356 L HN 0.349 nan 8.230 nan 0.000 0.498 357 C N 5.090 124.395 119.300 0.008 0.000 2.378 357 C HA -0.069 4.394 4.460 0.006 0.000 0.395 357 C C 1.822 176.730 174.990 -0.136 0.000 1.476 357 C CA -0.185 58.819 59.018 -0.023 0.000 1.541 357 C CB -0.775 26.993 27.740 0.047 0.000 2.524 357 C HN 0.778 nan 8.230 nan 0.000 0.595 358 L N 4.842 126.014 121.223 -0.084 0.000 2.307 358 L HA 0.174 4.518 4.340 0.006 0.000 0.211 358 L C 2.370 179.160 176.870 -0.134 0.000 1.099 358 L CA 1.254 56.041 54.840 -0.087 0.000 0.816 358 L CB -0.381 41.671 42.059 -0.013 0.000 0.952 358 L HN 0.952 nan 8.230 nan 0.000 0.455 359 G N -0.526 108.188 108.800 -0.142 0.000 3.371 359 G HA2 -0.016 3.947 3.960 0.006 0.000 0.248 359 G HA3 -0.016 3.947 3.960 0.006 0.000 0.248 359 G C 1.279 176.010 174.900 -0.281 0.000 1.161 359 G CA -0.168 44.850 45.100 -0.137 0.000 0.796 359 G HN 0.485 nan 8.290 nan 0.000 0.539 360 Q N -0.217 119.218 119.800 -0.609 0.000 2.170 360 Q HA -0.184 4.159 4.340 0.006 0.000 0.203 360 Q C 1.712 177.267 176.000 -0.741 0.000 0.976 360 Q CA 1.245 56.365 55.803 -1.138 0.000 0.858 360 Q CB -0.501 27.140 28.738 -1.828 0.000 0.907 360 Q HN 0.461 nan 8.270 nan 0.000 0.433 361 H N 0.453 119.351 119.070 -0.287 0.000 2.395 361 H HA -0.035 4.525 4.556 0.006 0.000 0.299 361 H C 2.123 177.404 175.328 -0.079 0.000 1.070 361 H CA 1.246 57.202 56.048 -0.154 0.000 1.356 361 H CB -0.144 29.552 29.762 -0.109 0.000 1.401 361 H HN 0.246 nan 8.280 nan 0.000 0.524 362 L N 1.147 122.380 121.223 0.018 0.000 2.093 362 L HA 0.016 4.359 4.340 0.006 0.000 0.208 362 L C 2.498 179.385 176.870 0.028 0.000 1.085 362 L CA 1.563 56.420 54.840 0.029 0.000 0.755 362 L CB -0.819 41.253 42.059 0.022 0.000 0.904 362 L HN 0.162 nan 8.230 nan 0.000 0.435 363 A N -0.101 122.716 122.820 -0.005 0.000 1.851 363 A HA -0.236 4.088 4.320 0.006 0.000 0.216 363 A C 2.420 180.076 177.584 0.120 0.000 1.195 363 A CA 1.957 54.034 52.037 0.067 0.000 0.622 363 A CB -0.625 18.448 19.000 0.121 0.000 0.831 363 A HN 0.481 nan 8.150 nan 0.000 0.444 364 R N -1.228 119.325 120.500 0.088 0.000 2.105 364 R HA -0.167 4.176 4.340 0.006 0.000 0.239 364 R C 2.449 178.834 176.300 0.141 0.000 1.135 364 R CA 1.610 57.787 56.100 0.128 0.000 0.967 364 R CB -0.324 30.034 30.300 0.098 0.000 0.861 364 R HN 0.474 nan 8.270 nan 0.000 0.442 365 R N 1.673 122.248 120.500 0.124 0.000 2.070 365 R HA -0.133 4.210 4.340 0.006 0.000 0.233 365 R C 1.747 178.173 176.300 0.210 0.000 1.137 365 R CA 1.858 58.042 56.100 0.140 0.000 0.945 365 R CB -0.345 30.021 30.300 0.111 0.000 0.845 365 R HN 0.282 nan 8.270 nan 0.000 0.430 366 E N -0.221 120.117 120.200 0.231 0.000 2.085 366 E HA -0.185 4.168 4.350 0.006 0.000 0.194 366 E C 2.065 178.947 176.600 0.469 0.000 0.994 366 E CA 1.643 58.286 56.400 0.404 0.000 0.801 366 E CB -0.209 29.616 29.700 0.210 0.000 0.743 366 E HN 0.387 nan 8.360 nan 0.000 0.453 367 I N 0.888 121.661 120.570 0.338 0.000 2.113 367 I HA -0.282 3.891 4.170 0.006 0.000 0.238 367 I C 2.411 178.675 176.117 0.246 0.000 1.070 367 I CA 1.138 62.636 61.300 0.329 0.000 1.332 367 I CB -0.271 37.922 38.000 0.321 0.000 1.044 367 I HN 0.083 nan 8.210 nan 0.000 0.402 368 I N 0.086 120.773 120.570 0.195 0.000 2.208 368 I HA -0.260 3.914 4.170 0.006 0.000 0.245 368 I C 2.512 178.707 176.117 0.131 0.000 1.097 368 I CA 1.175 62.557 61.300 0.137 0.000 1.363 368 I CB -0.389 37.678 38.000 0.111 0.000 1.051 368 I HN 0.044 nan 8.210 nan 0.000 0.413 369 V N 0.350 120.366 119.914 0.169 0.000 2.358 369 V HA -0.270 3.853 4.120 0.006 0.000 0.246 369 V C 2.511 178.666 176.094 0.102 0.000 1.047 369 V CA 2.424 64.811 62.300 0.145 0.000 1.035 369 V CB -0.882 31.069 31.823 0.214 0.000 0.658 369 V HN 0.456 nan 8.190 nan 0.000 0.452 370 T N 0.586 115.222 114.554 0.137 0.000 2.684 370 T HA -0.172 4.182 4.350 0.006 0.000 0.267 370 T C 1.875 176.614 174.700 0.064 0.000 1.036 370 T CA 1.748 63.895 62.100 0.078 0.000 1.148 370 T CB -0.326 68.675 68.868 0.222 0.000 0.863 370 T HN 0.299 nan 8.240 nan 0.000 0.436 371 L N 0.405 121.678 121.223 0.084 0.000 2.046 371 L HA -0.097 4.247 4.340 0.006 0.000 0.208 371 L C 2.651 179.568 176.870 0.079 0.000 1.077 371 L CA 1.213 56.093 54.840 0.068 0.000 0.747 371 L CB -0.452 41.641 42.059 0.057 0.000 0.896 371 L HN 0.151 nan 8.230 nan 0.000 0.432 372 K N 0.309 120.747 120.400 0.064 0.000 2.025 372 K HA -0.157 4.167 4.320 0.006 0.000 0.207 372 K C 2.023 178.642 176.600 0.032 0.000 1.049 372 K CA 1.372 57.687 56.287 0.047 0.000 0.933 372 K CB -0.046 32.480 32.500 0.042 0.000 0.714 372 K HN 0.136 nan 8.250 nan 0.000 0.438 373 E N -0.509 119.704 120.200 0.021 0.000 2.208 373 E HA -0.166 4.188 4.350 0.006 0.000 0.193 373 E C 1.773 178.327 176.600 -0.076 0.000 0.988 373 E CA 0.556 56.939 56.400 -0.028 0.000 0.828 373 E CB -0.351 29.327 29.700 -0.036 0.000 0.763 373 E HN 0.478 nan 8.360 nan 0.000 0.478 374 W N 1.560 122.734 121.300 -0.211 0.000 2.408 374 W HA -0.056 4.607 4.660 0.006 0.000 0.311 374 W C 1.804 178.188 176.519 -0.224 0.000 1.190 374 W CA 0.815 57.975 57.345 -0.309 0.000 1.321 374 W CB -0.448 28.758 29.460 -0.425 0.000 1.143 374 W HN -0.002 nan 8.180 nan 0.000 0.501 375 L N 0.574 121.919 121.223 0.202 0.000 2.191 375 L HA -0.224 4.120 4.340 0.006 0.000 0.212 375 L C 2.354 179.239 176.870 0.024 0.000 1.103 375 L CA 1.567 56.511 54.840 0.174 0.000 0.769 375 L CB -1.129 41.033 42.059 0.172 0.000 0.908 375 L HN -0.103 nan 8.230 nan 0.000 0.438 376 T N -0.612 113.924 114.554 -0.030 0.000 2.777 376 T HA -0.128 4.225 4.350 0.006 0.000 0.266 376 T C 2.038 176.672 174.700 -0.110 0.000 1.040 376 T CA 1.321 63.388 62.100 -0.055 0.000 1.141 376 T CB 0.002 68.838 68.868 -0.052 0.000 0.868 376 T HN 0.368 nan 8.240 nan 0.000 0.444 377 R N -0.155 120.217 120.500 -0.214 0.000 2.146 377 R HA 0.343 4.687 4.340 0.006 0.000 0.206 377 R C 0.544 176.628 176.300 -0.359 0.000 1.049 377 R CA 0.537 56.470 56.100 -0.277 0.000 1.029 377 R CB 0.430 30.515 30.300 -0.358 0.000 0.949 377 R HN 0.288 nan 8.270 nan 0.000 0.471 378 I N 3.184 123.434 120.570 -0.533 0.000 2.778 378 I HA 0.175 4.349 4.170 0.006 0.000 0.285 378 I C -1.811 174.259 176.117 -0.078 0.000 1.236 378 I CA -1.746 59.218 61.300 -0.559 0.000 1.089 378 I CB 1.737 38.948 38.000 -1.315 0.000 1.601 378 I HN -0.082 nan 8.210 nan 0.000 0.573 379 P HA -0.128 nan 4.420 nan 0.000 0.218 379 P C 0.198 177.606 177.300 0.181 0.000 1.149 379 P CA 1.290 64.465 63.100 0.125 0.000 0.817 379 P CB 0.344 32.072 31.700 0.047 0.000 0.785 380 D N -0.774 119.732 120.400 0.177 0.000 2.375 380 D HA 0.508 5.152 4.640 0.006 0.000 0.247 380 D C -0.868 175.629 176.300 0.328 0.000 1.061 380 D CA -0.735 53.341 54.000 0.126 0.000 0.834 380 D CB 0.967 41.816 40.800 0.083 0.000 1.247 380 D HN -0.035 nan 8.370 nan 0.000 0.489 381 F N 0.107 120.133 119.950 0.126 0.000 2.744 381 F HA 0.719 5.249 4.527 0.004 0.000 0.311 381 F C -1.433 174.439 175.800 0.121 0.000 1.144 381 F CA -0.900 57.229 58.000 0.216 0.000 0.938 381 F CB 0.989 40.149 39.000 0.267 0.000 1.292 381 F HN 0.186 nan 8.300 nan 0.000 0.444 382 S N 1.334 117.200 115.700 0.277 0.000 2.651 382 S HA 0.646 5.120 4.470 0.006 0.000 0.279 382 S C -1.136 173.561 174.600 0.162 0.000 1.148 382 S CA -0.867 57.395 58.200 0.104 0.000 0.837 382 S CB 1.876 65.108 63.200 0.054 0.000 1.138 382 S HN 0.627 nan 8.310 nan 0.000 0.478 383 I N 2.030 122.645 120.570 0.075 0.000 2.634 383 I HA 0.211 4.385 4.170 0.006 0.000 0.284 383 I C 1.063 177.222 176.117 0.069 0.000 1.124 383 I CA -0.270 61.072 61.300 0.071 0.000 1.417 383 I CB 0.114 38.131 38.000 0.028 0.000 1.396 383 I HN 0.849 nan 8.210 nan 0.000 0.571 384 A N 8.692 131.556 122.820 0.072 0.000 2.531 384 A HA 0.227 4.550 4.320 0.006 0.000 0.236 384 A C -2.095 175.508 177.584 0.031 0.000 1.062 384 A CA -0.713 51.353 52.037 0.050 0.000 0.760 384 A CB -0.913 18.112 19.000 0.042 0.000 0.995 384 A HN 0.513 nan 8.150 nan 0.000 0.501 385 P HA 0.183 nan 4.420 nan 0.000 0.260 385 P C 1.096 178.403 177.300 0.012 0.000 1.172 385 P CA 1.968 65.076 63.100 0.014 0.000 0.760 385 P CB 0.405 32.110 31.700 0.008 0.000 0.773 386 G N 2.233 111.039 108.800 0.010 0.000 2.189 386 G HA2 -0.245 3.719 3.960 0.006 0.000 0.267 386 G HA3 -0.245 3.719 3.960 0.006 0.000 0.267 386 G C 0.482 175.389 174.900 0.012 0.000 0.975 386 G CA 0.079 45.184 45.100 0.009 0.000 0.644 386 G HN 0.865 nan 8.290 nan 0.000 0.537 387 A N -0.645 122.184 122.820 0.016 0.000 2.388 387 A HA 0.713 5.037 4.320 0.006 0.000 0.257 387 A C 0.276 177.870 177.584 0.017 0.000 1.095 387 A CA 0.456 52.505 52.037 0.020 0.000 0.791 387 A CB 0.728 19.745 19.000 0.028 0.000 1.029 387 A HN 0.548 nan 8.150 nan 0.000 0.489 388 Q N 1.696 121.506 119.800 0.016 0.000 2.363 388 Q HA 0.436 4.780 4.340 0.006 0.000 0.265 388 Q C -0.829 175.178 176.000 0.013 0.000 1.032 388 Q CA -0.393 55.415 55.803 0.009 0.000 0.746 388 Q CB 0.865 29.606 28.738 0.006 0.000 1.237 388 Q HN 0.621 nan 8.270 nan 0.000 0.475 389 I N 3.029 123.606 120.570 0.011 0.000 2.598 389 I HA 0.059 4.233 4.170 0.006 0.000 0.284 389 I C 0.314 176.432 176.117 0.001 0.000 1.140 389 I CA 0.461 61.778 61.300 0.028 0.000 1.420 389 I CB 0.418 38.451 38.000 0.055 0.000 1.387 389 I HN 0.604 nan 8.210 nan 0.000 0.553 390 Q N 5.670 125.505 119.800 0.059 0.000 2.293 390 Q HA 0.399 4.743 4.340 0.006 0.000 0.261 390 Q C -0.694 175.441 176.000 0.225 0.000 0.960 390 Q CA -0.518 55.329 55.803 0.073 0.000 0.882 390 Q CB 2.038 30.817 28.738 0.069 0.000 1.275 390 Q HN 0.603 nan 8.270 nan 0.000 0.445 391 H N 0.894 120.027 119.070 0.105 0.000 2.559 391 H HA 0.489 5.048 4.556 0.006 0.000 0.343 391 H C -0.451 174.959 175.328 0.137 0.000 1.209 391 H CA -0.989 55.146 56.048 0.145 0.000 1.287 391 H CB 1.534 31.452 29.762 0.261 0.000 1.650 391 H HN 0.439 nan 8.280 nan 0.000 0.567 392 K N 0.160 120.732 120.400 0.285 0.000 2.435 392 K HA 0.588 4.912 4.320 0.006 0.000 0.251 392 K C -1.180 175.570 176.600 0.251 0.000 0.954 392 K CA -0.944 55.471 56.287 0.213 0.000 0.820 392 K CB 2.642 35.226 32.500 0.140 0.000 1.292 392 K HN 0.392 nan 8.250 nan 0.000 0.436 393 S N -0.193 115.651 115.700 0.239 0.000 2.599 393 S HA 0.915 5.388 4.470 0.006 0.000 0.294 393 S C -0.565 174.161 174.600 0.211 0.000 1.094 393 S CA 0.247 58.617 58.200 0.284 0.000 0.931 393 S CB 1.639 65.053 63.200 0.355 0.000 1.093 393 S HN 1.087 nan 8.310 nan 0.000 0.488 394 G N 2.227 111.113 108.800 0.143 0.000 2.404 394 G HA2 0.168 4.131 3.960 0.006 0.000 0.253 394 G HA3 0.168 4.131 3.960 0.006 0.000 0.253 394 G C 0.164 174.977 174.900 -0.144 0.000 1.253 394 G CA -0.224 44.811 45.100 -0.109 0.000 0.917 394 G HN 0.560 nan 8.290 nan 0.000 0.480 395 I N 0.055 120.519 120.570 -0.177 0.000 2.264 395 I HA -0.005 4.168 4.170 0.006 0.000 0.248 395 I C 0.991 177.024 176.117 -0.141 0.000 1.111 395 I CA 1.589 62.736 61.300 -0.254 0.000 1.382 395 I CB -0.812 36.942 38.000 -0.411 0.000 1.060 395 I HN 0.084 nan 8.210 nan 0.000 0.418 396 V N 0.873 120.763 119.914 -0.040 0.000 2.443 396 V HA 0.281 4.405 4.120 0.006 0.000 0.293 396 V C 0.081 176.206 176.094 0.052 0.000 1.021 396 V CA -0.558 61.739 62.300 -0.004 0.000 0.848 396 V CB 1.776 33.622 31.823 0.037 0.000 0.998 396 V HN 0.087 nan 8.190 nan 0.000 0.424 397 S N 2.545 118.283 115.700 0.064 0.000 2.632 397 S HA 0.895 5.368 4.470 0.006 0.000 0.271 397 S C 0.460 175.232 174.600 0.287 0.000 1.260 397 S CA 0.111 58.416 58.200 0.175 0.000 1.010 397 S CB 1.764 65.055 63.200 0.153 0.000 0.965 397 S HN 1.157 nan 8.310 nan 0.000 0.534 398 G N -0.285 108.652 108.800 0.229 0.000 2.682 398 G HA2 0.542 4.505 3.960 0.006 0.000 0.303 398 G HA3 0.542 4.505 3.960 0.006 0.000 0.303 398 G C -1.824 172.871 174.900 -0.342 0.000 1.341 398 G CA -0.522 44.507 45.100 -0.120 0.000 0.784 398 G HN 0.616 nan 8.290 nan 0.000 0.497 399 V N 1.407 121.004 119.914 -0.527 0.000 2.370 399 V HA 0.294 4.417 4.120 0.006 0.000 0.283 399 V C 1.073 177.113 176.094 -0.090 0.000 1.023 399 V CA -0.514 61.600 62.300 -0.311 0.000 0.857 399 V CB 1.443 33.006 31.823 -0.433 0.000 0.985 399 V HN 0.733 nan 8.190 nan 0.000 0.443 400 Q N 2.890 122.703 119.800 0.022 0.000 2.030 400 Q HA 0.003 4.347 4.340 0.006 0.000 0.204 400 Q C 0.643 176.659 176.000 0.027 0.000 0.986 400 Q CA 1.762 57.587 55.803 0.035 0.000 0.843 400 Q CB 0.222 28.999 28.738 0.065 0.000 0.904 400 Q HN 0.948 nan 8.270 nan 0.000 0.420 401 A N -0.417 122.427 122.820 0.039 0.000 2.566 401 A HA 0.538 4.861 4.320 0.006 0.000 0.297 401 A C -1.827 175.793 177.584 0.059 0.000 1.059 401 A CA -0.588 51.477 52.037 0.047 0.000 0.691 401 A CB 1.355 20.384 19.000 0.049 0.000 1.282 401 A HN 0.127 nan 8.150 nan 0.000 0.401 402 L N 3.434 124.708 121.223 0.085 0.000 2.462 402 L HA 0.519 4.862 4.340 0.006 0.000 0.255 402 L C -2.583 174.362 176.870 0.125 0.000 1.076 402 L CA -1.624 53.270 54.840 0.091 0.000 0.920 402 L CB 1.797 43.908 42.059 0.087 0.000 1.214 402 L HN 0.470 nan 8.230 nan 0.000 0.472 403 P HA 0.274 nan 4.420 nan 0.000 0.282 403 P C -1.051 176.326 177.300 0.128 0.000 1.274 403 P CA -0.075 63.090 63.100 0.108 0.000 0.770 403 P CB 1.135 32.878 31.700 0.071 0.000 0.867 404 L N 3.913 125.252 121.223 0.193 0.000 2.319 404 L HA 0.771 5.114 4.340 0.006 0.000 0.267 404 L C 0.474 177.497 176.870 0.256 0.000 1.011 404 L CA -1.243 53.764 54.840 0.279 0.000 0.818 404 L CB 2.172 44.470 42.059 0.398 0.000 1.316 404 L HN 0.230 nan 8.230 nan 0.000 0.432 405 V N -1.725 118.376 119.914 0.312 0.000 3.159 405 V HA 0.813 4.936 4.120 0.006 0.000 0.308 405 V C -1.803 174.523 176.094 0.386 0.000 1.190 405 V CA -0.637 61.722 62.300 0.098 0.000 1.037 405 V CB 1.832 33.658 31.823 0.004 0.000 1.060 405 V HN 1.015 nan 8.190 nan 0.000 0.437 406 W N 0.195 121.571 121.300 0.126 0.000 2.982 406 W HA 0.724 5.384 4.660 0.001 0.000 0.344 406 W C -1.955 174.609 176.519 0.074 0.000 1.215 406 W CA -0.570 56.851 57.345 0.126 0.000 1.182 406 W CB 0.809 30.384 29.460 0.193 0.000 1.437 406 W HN 0.709 nan 8.180 nan 0.000 0.570 407 D N 2.003 122.577 120.400 0.290 0.000 2.347 407 D HA 0.372 5.015 4.640 0.006 0.000 0.235 407 D C -1.472 174.975 176.300 0.245 0.000 1.149 407 D CA -2.424 51.670 54.000 0.156 0.000 0.850 407 D CB 1.895 42.765 40.800 0.118 0.000 1.061 407 D HN 0.055 nan 8.370 nan 0.000 0.487 408 P HA -0.173 nan 4.420 nan 0.000 0.217 408 P C 0.994 178.375 177.300 0.136 0.000 1.151 408 P CA 1.561 64.779 63.100 0.197 0.000 0.849 408 P CB 0.174 31.926 31.700 0.086 0.000 0.787 409 A N -0.663 122.213 122.820 0.092 0.000 2.131 409 A HA -0.181 4.143 4.320 0.006 0.000 0.220 409 A C 2.000 179.623 177.584 0.066 0.000 1.158 409 A CA 2.223 54.298 52.037 0.064 0.000 0.665 409 A CB -1.698 17.330 19.000 0.047 0.000 0.795 409 A HN 0.381 nan 8.150 nan 0.000 0.460 410 T N -2.994 111.616 114.554 0.095 0.000 3.086 410 T HA 0.194 4.548 4.350 0.006 0.000 0.250 410 T C 0.828 175.560 174.700 0.054 0.000 1.074 410 T CA 0.647 62.792 62.100 0.075 0.000 0.988 410 T CB -0.713 68.211 68.868 0.094 0.000 0.988 410 T HN 0.532 nan 8.240 nan 0.000 0.530 411 T N 0.145 114.733 114.554 0.056 0.000 2.849 411 T HA 0.629 4.983 4.350 0.006 0.000 0.276 411 T C -0.638 174.050 174.700 -0.021 0.000 0.971 411 T CA -0.925 61.169 62.100 -0.010 0.000 0.949 411 T CB 1.466 70.325 68.868 -0.014 0.000 1.093 411 T HN 0.625 nan 8.240 nan 0.000 0.545 412 K N -0.639 119.726 120.400 -0.058 0.000 2.543 412 K HA 0.680 5.004 4.320 0.006 0.000 0.255 412 K C -1.295 175.266 176.600 -0.066 0.000 0.934 412 K CA -1.138 55.122 56.287 -0.045 0.000 0.810 412 K CB 1.740 34.218 32.500 -0.036 0.000 1.315 412 K HN 0.780 nan 8.250 nan 0.000 0.433 413 A N 2.901 125.693 122.820 -0.047 0.000 2.328 413 A HA 0.595 4.919 4.320 0.006 0.000 0.284 413 A C -0.248 177.310 177.584 -0.043 0.000 1.160 413 A CA -0.535 51.472 52.037 -0.051 0.000 0.818 413 A CB 0.663 19.643 19.000 -0.032 0.000 1.087 413 A HN 0.478 nan 8.150 nan 0.000 0.504 414 V N 0.000 119.885 119.914 -0.049 0.000 2.409 414 V HA 0.000 4.124 4.120 0.006 0.000 0.244 414 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 414 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556