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 2hhj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRX GEGAWNKENR FCSWVDQKLN SEGMEEARNC GKQLKALNFE DATA SEQUENCE FDLVFTSVLN RSIHTAWLIL EELGQEWVPV ESSWRLNERH YGALIGLNRE DATA SEQUENCE QMALNHGEEQ VRLWRRSYNV TPPPIEESHP YYQEIYNDRR YKVCDVPLDQ DATA SEQUENCE LPRSESLKDV LERLLPYWNE RIAPEVLRGK TILISAHGNS SRALLKHLEG DATA SEQUENCE ISDEDIINIT LPTGVPILLE LDENLRAVGP HQFLGDQEAI QAAIKKVEDQ DATA SEQUENCE GKVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.546 174.600 -0.089 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 2 S CB 0.000 63.208 63.200 0.012 0.000 0.593 3 K N -0.222 120.071 120.400 -0.179 0.000 2.062 3 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 3 K C -0.544 175.753 176.600 -0.504 0.000 1.051 3 K CA 1.031 57.063 56.287 -0.424 0.000 0.941 3 K CB -0.044 32.055 32.500 -0.670 0.000 0.719 3 K HN 0.647 nan 8.250 nan 0.000 0.440 4 Y N -0.290 120.039 120.300 0.048 0.000 2.570 4 Y HA 0.433 4.982 4.550 -0.000 0.000 0.345 4 Y C -0.765 175.187 175.900 0.088 0.000 1.014 4 Y CA -1.289 56.852 58.100 0.068 0.000 1.063 4 Y CB 2.144 40.653 38.460 0.083 0.000 1.272 4 Y HN -0.324 nan 8.280 nan 0.000 0.477 5 K N 2.483 123.059 120.400 0.293 0.000 2.501 5 K HA 0.683 5.003 4.320 -0.000 0.000 0.252 5 K C -1.900 174.873 176.600 0.289 0.000 0.934 5 K CA -0.881 55.557 56.287 0.252 0.000 0.797 5 K CB 2.722 35.358 32.500 0.226 0.000 1.270 5 K HN 0.517 nan 8.250 nan 0.000 0.431 6 L N -0.343 121.039 121.223 0.266 0.000 2.415 6 L HA 0.693 5.032 4.340 -0.000 0.000 0.256 6 L C -1.360 175.633 176.870 0.205 0.000 1.010 6 L CA -0.824 54.179 54.840 0.271 0.000 0.826 6 L CB 1.333 43.543 42.059 0.253 0.000 1.405 6 L HN 0.412 nan 8.230 nan 0.000 0.410 7 I N 3.243 123.930 120.570 0.194 0.000 2.433 7 I HA 0.633 4.803 4.170 -0.000 0.000 0.292 7 I C -0.164 175.962 176.117 0.015 0.000 1.001 7 I CA -0.305 61.030 61.300 0.057 0.000 1.119 7 I CB 1.699 39.706 38.000 0.012 0.000 1.289 7 I HN 1.024 nan 8.210 nan 0.000 0.438 8 M N 7.992 127.579 119.600 -0.021 0.000 2.593 8 M HA 0.896 5.376 4.480 -0.000 0.000 0.290 8 M C -1.874 174.397 176.300 -0.048 0.000 1.244 8 M CA -0.697 54.582 55.300 -0.036 0.000 0.857 8 M CB 3.559 36.141 32.600 -0.030 0.000 1.738 8 M HN 0.519 nan 8.290 nan 0.000 0.461 9 L N -0.897 120.293 121.223 -0.055 0.000 2.775 9 L HA 0.678 5.018 4.340 -0.000 0.000 0.263 9 L C -1.407 175.428 176.870 -0.058 0.000 1.017 9 L CA -1.065 53.754 54.840 -0.035 0.000 0.891 9 L CB 2.018 44.056 42.059 -0.035 0.000 1.482 9 L HN 1.078 nan 8.230 nan 0.000 0.410 13 E N -0.425 119.775 120.200 0.001 0.000 2.568 13 E HA 0.383 4.733 4.350 -0.000 0.000 0.262 13 E C 0.705 177.315 176.600 0.015 0.000 0.961 13 E CA 0.746 57.155 56.400 0.014 0.000 0.945 13 E CB 0.346 30.054 29.700 0.014 0.000 0.924 13 E HN 0.772 nan 8.360 nan 0.000 0.467 14 G N 1.972 110.794 108.800 0.036 0.000 2.685 14 G HA2 0.493 4.452 3.960 -0.000 0.000 0.298 14 G HA3 0.493 4.452 3.960 -0.000 0.000 0.298 14 G C 0.491 175.443 174.900 0.086 0.000 1.277 14 G CA -0.097 45.025 45.100 0.037 0.000 0.986 14 G HN 0.662 nan 8.290 nan 0.000 0.487 15 A N -0.604 122.280 122.820 0.107 0.000 1.917 15 A HA -0.113 4.206 4.320 -0.000 0.000 0.219 15 A C 1.910 179.681 177.584 0.312 0.000 1.182 15 A CA 1.841 53.993 52.037 0.192 0.000 0.633 15 A CB -0.636 18.503 19.000 0.232 0.000 0.819 15 A HN 0.670 nan 8.150 nan 0.000 0.448 16 W N 0.158 121.448 121.300 -0.017 0.000 2.519 16 W HA 0.026 4.686 4.660 -0.000 0.000 0.266 16 W C 1.861 178.357 176.519 -0.039 0.000 1.253 16 W CA 0.720 58.046 57.345 -0.031 0.000 1.274 16 W CB -0.994 28.444 29.460 -0.036 0.000 1.114 16 W HN 0.478 nan 8.180 nan 0.000 0.596 17 N N 0.195 119.006 118.700 0.184 0.000 2.142 17 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 17 N C 1.717 177.250 175.510 0.038 0.000 1.023 17 N CA 1.556 54.659 53.050 0.089 0.000 0.852 17 N CB -0.355 38.175 38.487 0.072 0.000 0.998 17 N HN 0.046 nan 8.380 nan 0.000 0.424 18 K N 1.202 121.630 120.400 0.046 0.000 2.057 18 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 18 K C 1.227 177.818 176.600 -0.016 0.000 1.050 18 K CA 1.142 57.438 56.287 0.015 0.000 0.935 18 K CB 0.116 32.632 32.500 0.026 0.000 0.715 18 K HN 0.236 nan 8.250 nan 0.000 0.439 19 E N 0.299 120.484 120.200 -0.026 0.000 2.427 19 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 19 E C -0.098 176.414 176.600 -0.147 0.000 1.028 19 E CA 0.082 56.422 56.400 -0.101 0.000 0.864 19 E CB -0.025 29.566 29.700 -0.181 0.000 0.813 19 E HN 0.303 nan 8.360 nan 0.000 0.514 20 N N 1.254 119.882 118.700 -0.120 0.000 2.746 20 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 20 N C -1.424 173.923 175.510 -0.271 0.000 1.055 20 N CA 0.609 53.559 53.050 -0.167 0.000 0.699 20 N CB -0.961 37.436 38.487 -0.150 0.000 0.919 20 N HN 0.114 nan 8.380 nan 0.000 0.548 21 R N 0.163 120.504 120.500 -0.265 0.000 2.599 21 R HA 0.399 4.739 4.340 -0.000 0.000 0.295 21 R C -0.321 175.908 176.300 -0.119 0.000 0.963 21 R CA -0.799 55.100 56.100 -0.335 0.000 0.883 21 R CB 0.700 30.613 30.300 -0.645 0.000 1.171 21 R HN 0.014 nan 8.270 nan 0.000 0.450 22 F N 1.120 121.041 119.950 -0.049 0.000 2.571 22 F HA -0.050 4.477 4.527 -0.000 0.000 0.384 22 F C 1.416 177.367 175.800 0.252 0.000 1.058 22 F CA -0.040 57.944 58.000 -0.025 0.000 1.200 22 F CB 0.479 39.301 39.000 -0.297 0.000 1.077 22 F HN 0.591 nan 8.300 nan 0.000 0.558 23 C N 1.622 121.212 119.300 0.483 0.000 2.393 23 C HA 0.166 4.626 4.460 -0.000 0.000 0.332 23 C C 2.111 177.189 174.990 0.147 0.000 1.423 23 C CA 1.136 60.364 59.018 0.349 0.000 2.097 23 C CB -0.527 27.327 27.740 0.190 0.000 2.274 23 C HN 1.078 nan 8.230 nan 0.000 0.570 24 S N -0.613 115.212 115.700 0.209 0.000 4.114 24 S HA -0.330 4.139 4.470 -0.000 0.000 0.618 24 S C 0.525 175.167 174.600 0.068 0.000 1.937 24 S CA 1.966 60.267 58.200 0.168 0.000 4.228 24 S CB -1.781 61.533 63.200 0.190 0.000 0.216 24 S HN 0.687 nan 8.310 nan 0.000 0.528 25 W N 2.687 123.776 121.300 -0.353 0.000 2.961 25 W HA 0.331 4.990 4.660 -0.000 0.000 0.240 25 W C 0.820 177.166 176.519 -0.288 0.000 1.305 25 W CA 0.269 57.393 57.345 -0.370 0.000 1.465 25 W CB -1.013 28.096 29.460 -0.585 0.000 1.135 25 W HN 0.337 nan 8.180 nan 0.000 0.688 26 V N 1.820 121.662 119.914 -0.119 0.000 2.521 26 V HA -0.114 4.005 4.120 -0.000 0.000 0.286 26 V C 0.565 176.490 176.094 -0.282 0.000 1.034 26 V CA 0.015 62.168 62.300 -0.244 0.000 1.045 26 V CB 0.733 32.222 31.823 -0.557 0.000 0.974 26 V HN -0.188 nan 8.190 nan 0.000 0.480 27 D N 3.849 124.127 120.400 -0.204 0.000 2.982 27 D HA 0.048 4.687 4.640 -0.000 0.000 0.238 27 D C 0.636 176.806 176.300 -0.218 0.000 1.168 27 D CA -0.026 53.867 54.000 -0.179 0.000 0.947 27 D CB -0.056 40.675 40.800 -0.115 0.000 1.147 27 D HN 0.453 nan 8.370 nan 0.000 0.450 28 Q N 0.705 120.299 119.800 -0.344 0.000 2.421 28 Q HA 0.163 4.503 4.340 -0.000 0.000 0.255 28 Q C 0.401 176.296 176.000 -0.176 0.000 1.013 28 Q CA 0.328 55.925 55.803 -0.344 0.000 0.895 28 Q CB 1.051 29.428 28.738 -0.602 0.000 1.271 28 Q HN 0.307 nan 8.270 nan 0.000 0.460 29 K N 0.901 121.225 120.400 -0.127 0.000 2.132 29 K HA 0.455 4.775 4.320 -0.000 0.000 0.241 29 K C 0.151 176.704 176.600 -0.079 0.000 1.000 29 K CA -0.739 55.488 56.287 -0.100 0.000 0.911 29 K CB 0.693 33.125 32.500 -0.114 0.000 1.093 29 K HN 0.364 nan 8.250 nan 0.000 0.460 30 L N 1.989 123.154 121.223 -0.097 0.000 2.464 30 L HA 0.045 4.385 4.340 -0.000 0.000 0.264 30 L C 0.536 177.376 176.870 -0.050 0.000 1.199 30 L CA -0.385 54.417 54.840 -0.063 0.000 0.818 30 L CB 0.028 42.043 42.059 -0.074 0.000 1.102 30 L HN 0.780 nan 8.230 nan 0.000 0.473 31 N N -0.984 117.705 118.700 -0.019 0.000 2.671 31 N HA 0.185 4.925 4.740 -0.000 0.000 0.303 31 N C 0.589 176.092 175.510 -0.010 0.000 1.277 31 N CA -0.291 52.754 53.050 -0.008 0.000 0.933 31 N CB 0.533 39.029 38.487 0.015 0.000 1.190 31 N HN 0.531 nan 8.380 nan 0.000 0.600 32 S N -0.673 115.025 115.700 -0.004 0.000 2.383 32 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 32 S C 1.220 175.821 174.600 0.001 0.000 1.030 32 S CA 1.385 59.584 58.200 -0.002 0.000 1.002 32 S CB -0.687 62.514 63.200 0.003 0.000 0.829 32 S HN 0.644 nan 8.310 nan 0.000 0.467 33 E N 1.763 121.965 120.200 0.004 0.000 2.077 33 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 33 E C 2.332 178.934 176.600 0.003 0.000 0.989 33 E CA 1.076 57.478 56.400 0.004 0.000 0.800 33 E CB -0.940 28.764 29.700 0.006 0.000 0.746 33 E HN 0.667 nan 8.360 nan 0.000 0.452 34 G N 0.229 109.030 108.800 0.001 0.000 2.422 34 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.218 34 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.218 34 G C 1.521 176.420 174.900 -0.003 0.000 1.140 34 G CA 0.703 45.801 45.100 -0.003 0.000 0.775 34 G HN 0.115 nan 8.290 nan 0.000 0.545 35 M N -0.068 119.530 119.600 -0.004 0.000 2.117 35 M HA 0.002 4.482 4.480 -0.000 0.000 0.262 35 M C 2.397 178.705 176.300 0.014 0.000 1.065 35 M CA 1.477 56.780 55.300 0.005 0.000 1.114 35 M CB -0.116 32.485 32.600 0.002 0.000 1.361 35 M HN 0.192 nan 8.290 nan 0.000 0.408 36 E N 0.892 121.099 120.200 0.011 0.000 2.077 36 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 36 E C 1.643 178.251 176.600 0.014 0.000 0.989 36 E CA 1.542 57.951 56.400 0.014 0.000 0.800 36 E CB -0.028 29.678 29.700 0.011 0.000 0.746 36 E HN 0.472 nan 8.360 nan 0.000 0.452 37 E N -0.219 119.986 120.200 0.009 0.000 2.077 37 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 37 E C 2.040 178.645 176.600 0.009 0.000 0.989 37 E CA 0.983 57.387 56.400 0.007 0.000 0.800 37 E CB -0.222 29.479 29.700 0.002 0.000 0.746 37 E HN 0.367 nan 8.360 nan 0.000 0.452 38 A N 1.551 124.375 122.820 0.008 0.000 1.902 38 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 38 A C 2.080 179.678 177.584 0.022 0.000 1.181 38 A CA 1.268 53.310 52.037 0.008 0.000 0.623 38 A CB -0.375 18.632 19.000 0.011 0.000 0.818 38 A HN 0.074 nan 8.150 nan 0.000 0.443 39 R N -0.400 120.117 120.500 0.028 0.000 2.081 39 R HA -0.098 4.241 4.340 -0.000 0.000 0.235 39 R C 1.760 178.081 176.300 0.035 0.000 1.131 39 R CA 1.390 57.511 56.100 0.036 0.000 0.960 39 R CB -0.357 29.964 30.300 0.035 0.000 0.856 39 R HN 0.491 nan 8.270 nan 0.000 0.436 40 N N 0.500 119.217 118.700 0.029 0.000 2.223 40 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 40 N C 1.835 177.366 175.510 0.035 0.000 1.016 40 N CA 0.924 53.993 53.050 0.031 0.000 0.863 40 N CB -0.552 37.950 38.487 0.025 0.000 0.983 40 N HN 0.240 nan 8.380 nan 0.000 0.429 41 C N 0.600 119.917 119.300 0.029 0.000 2.432 41 C HA 0.012 4.471 4.460 -0.000 0.000 0.277 41 C C 2.782 177.798 174.990 0.043 0.000 1.249 41 C CA 1.321 60.355 59.018 0.027 0.000 1.725 41 C CB -1.247 26.499 27.740 0.009 0.000 2.028 41 C HN 0.496 nan 8.230 nan 0.000 0.477 42 G N 0.106 108.935 108.800 0.049 0.000 2.440 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 42 G C 1.781 176.730 174.900 0.081 0.000 1.154 42 G CA 0.912 46.056 45.100 0.074 0.000 0.767 42 G HN 0.702 nan 8.290 nan 0.000 0.552 43 K N -0.286 120.153 120.400 0.065 0.000 2.097 43 K HA -0.091 4.228 4.320 -0.000 0.000 0.205 43 K C 2.541 179.184 176.600 0.073 0.000 1.050 43 K CA 1.343 57.669 56.287 0.064 0.000 0.938 43 K CB -0.104 32.426 32.500 0.051 0.000 0.718 43 K HN 0.287 nan 8.250 nan 0.000 0.442 44 Q N 1.358 121.199 119.800 0.069 0.000 2.079 44 Q HA -0.062 4.277 4.340 -0.000 0.000 0.200 44 Q C 1.806 177.871 176.000 0.108 0.000 0.974 44 Q CA 1.370 57.219 55.803 0.077 0.000 0.840 44 Q CB -0.122 28.654 28.738 0.063 0.000 0.898 44 Q HN 0.276 nan 8.270 nan 0.000 0.430 45 L N 0.107 121.394 121.223 0.106 0.000 2.093 45 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 45 L C 2.522 179.532 176.870 0.233 0.000 1.085 45 L CA 1.420 56.357 54.840 0.161 0.000 0.755 45 L CB -0.459 41.677 42.059 0.128 0.000 0.904 45 L HN 0.234 nan 8.230 nan 0.000 0.435 46 K N 0.692 121.184 120.400 0.154 0.000 2.057 46 K HA -0.152 4.167 4.320 -0.000 0.000 0.206 46 K C 2.102 178.764 176.600 0.104 0.000 1.050 46 K CA 1.225 57.585 56.287 0.121 0.000 0.935 46 K CB -0.067 32.488 32.500 0.092 0.000 0.715 46 K HN 0.246 nan 8.250 nan 0.000 0.439 47 A N 0.815 123.697 122.820 0.102 0.000 2.070 47 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 47 A C 1.645 179.283 177.584 0.089 0.000 1.159 47 A CA 1.030 53.117 52.037 0.082 0.000 0.656 47 A CB -0.276 18.770 19.000 0.076 0.000 0.800 47 A HN 0.343 nan 8.150 nan 0.000 0.453 48 L N -0.989 120.323 121.223 0.148 0.000 2.769 48 L HA 0.142 4.482 4.340 -0.000 0.000 0.240 48 L C -0.067 176.802 176.870 -0.003 0.000 1.163 48 L CA -0.247 54.678 54.840 0.142 0.000 0.962 48 L CB -0.213 42.051 42.059 0.343 0.000 1.258 48 L HN 0.345 nan 8.230 nan 0.000 0.513 49 N N -0.669 118.035 118.700 0.007 0.000 2.741 49 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 49 N C -0.288 175.106 175.510 -0.194 0.000 1.115 49 N CA 0.803 53.801 53.050 -0.086 0.000 0.724 49 N CB -1.815 36.590 38.487 -0.137 0.000 1.090 49 N HN 0.186 nan 8.380 nan 0.000 0.558 50 F N 1.641 121.497 119.950 -0.156 0.000 2.504 50 F HA 0.125 4.652 4.527 -0.000 0.000 0.369 50 F C 1.251 176.794 175.800 -0.429 0.000 1.082 50 F CA 0.349 58.131 58.000 -0.364 0.000 1.216 50 F CB 0.561 39.246 39.000 -0.526 0.000 1.108 50 F HN -0.091 nan 8.300 nan 0.000 0.554 51 E N 4.550 124.555 120.200 -0.325 0.000 2.255 51 E HA 0.225 4.575 4.350 -0.000 0.000 0.245 51 E C -1.003 175.457 176.600 -0.235 0.000 0.909 51 E CA -0.491 55.791 56.400 -0.198 0.000 0.747 51 E CB 0.902 30.564 29.700 -0.062 0.000 1.215 51 E HN 0.361 nan 8.360 nan 0.000 0.424 52 F N 1.487 121.460 119.950 0.039 0.000 2.418 52 F HA 0.085 4.612 4.527 -0.000 0.000 0.341 52 F C 1.501 177.259 175.800 -0.069 0.000 1.120 52 F CA 0.123 58.122 58.000 -0.002 0.000 1.232 52 F CB 0.800 39.772 39.000 -0.048 0.000 1.175 52 F HN 0.418 nan 8.300 nan 0.000 0.569 53 D N 0.761 121.265 120.400 0.174 0.000 2.454 53 D HA 0.173 4.813 4.640 -0.000 0.000 0.219 53 D C -0.191 176.120 176.300 0.020 0.000 1.081 53 D CA 0.686 54.738 54.000 0.087 0.000 0.867 53 D CB 1.060 41.923 40.800 0.106 0.000 1.054 53 D HN 0.046 nan 8.370 nan 0.000 0.500 54 L N 0.959 122.189 121.223 0.010 0.000 2.556 54 L HA 0.369 4.709 4.340 -0.000 0.000 0.257 54 L C -1.594 175.136 176.870 -0.233 0.000 0.955 54 L CA -0.692 54.052 54.840 -0.161 0.000 0.850 54 L CB 2.395 44.340 42.059 -0.191 0.000 1.398 54 L HN -0.351 nan 8.230 nan 0.000 0.412 55 V N 3.422 123.090 119.914 -0.409 0.000 2.656 55 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 55 V C -0.859 174.931 176.094 -0.506 0.000 1.051 55 V CA -0.531 61.551 62.300 -0.363 0.000 0.893 55 V CB 2.070 33.724 31.823 -0.280 0.000 0.999 55 V HN 0.511 nan 8.190 nan 0.000 0.426 56 F N 2.445 122.359 119.950 -0.059 0.000 2.495 56 F HA 0.770 5.297 4.527 -0.000 0.000 0.327 56 F C 0.525 176.302 175.800 -0.039 0.000 1.103 56 F CA -0.351 57.653 58.000 0.006 0.000 0.949 56 F CB 2.431 41.483 39.000 0.087 0.000 1.142 56 F HN 0.613 nan 8.300 nan 0.000 0.457 57 T N -1.534 113.089 114.554 0.115 0.000 2.804 57 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 57 T C -0.215 174.465 174.700 -0.034 0.000 1.099 57 T CA -0.710 61.378 62.100 -0.021 0.000 1.011 57 T CB 1.355 70.141 68.868 -0.136 0.000 1.291 57 T HN 0.615 nan 8.240 nan 0.000 0.523 58 S N -0.156 115.505 115.700 -0.066 0.000 2.694 58 S HA 0.444 4.913 4.470 -0.000 0.000 0.278 58 S C 1.347 175.876 174.600 -0.118 0.000 1.152 58 S CA -0.096 58.061 58.200 -0.072 0.000 1.010 58 S CB 0.529 63.771 63.200 0.071 0.000 1.104 58 S HN 1.608 nan 8.310 nan 0.000 0.547 59 V N -1.542 118.280 119.914 -0.152 0.000 3.596 59 V HA 0.425 4.545 4.120 -0.000 0.000 0.289 59 V C 0.170 176.137 176.094 -0.212 0.000 1.336 59 V CA -0.163 62.021 62.300 -0.193 0.000 1.137 59 V CB -1.340 30.345 31.823 -0.230 0.000 0.966 59 V HN 0.604 nan 8.190 nan 0.000 0.428 60 L N 3.231 124.361 121.223 -0.156 0.000 2.290 60 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 60 L C 1.979 178.777 176.870 -0.120 0.000 1.078 60 L CA -0.005 54.759 54.840 -0.127 0.000 0.815 60 L CB 1.052 43.067 42.059 -0.074 0.000 1.162 60 L HN 0.392 nan 8.230 nan 0.000 0.435 61 N N 5.066 123.686 118.700 -0.132 0.000 2.272 61 N HA -0.253 4.487 4.740 -0.000 0.000 0.185 61 N C 1.514 176.976 175.510 -0.081 0.000 1.014 61 N CA 1.303 54.268 53.050 -0.142 0.000 0.870 61 N CB -0.079 38.384 38.487 -0.039 0.000 0.975 61 N HN 0.713 nan 8.380 nan 0.000 0.433 62 R N 1.006 121.479 120.500 -0.045 0.000 2.120 62 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 62 R C 2.345 178.570 176.300 -0.125 0.000 1.123 62 R CA 1.793 57.866 56.100 -0.045 0.000 0.975 62 R CB -0.628 29.658 30.300 -0.023 0.000 0.866 62 R HN 0.374 nan 8.270 nan 0.000 0.446 63 S N 1.028 116.615 115.700 -0.189 0.000 2.414 63 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 63 S C 2.081 176.492 174.600 -0.315 0.000 1.022 63 S CA 0.531 58.558 58.200 -0.288 0.000 0.958 63 S CB -0.311 62.681 63.200 -0.346 0.000 0.797 63 S HN 0.340 nan 8.310 nan 0.000 0.493 64 I N 1.366 121.687 120.570 -0.415 0.000 2.202 64 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 64 I C 2.886 178.422 176.117 -0.969 0.000 1.091 64 I CA 1.433 62.288 61.300 -0.742 0.000 1.368 64 I CB -0.593 36.858 38.000 -0.915 0.000 1.058 64 I HN 0.352 nan 8.210 nan 0.000 0.410 65 H N 0.377 119.054 119.070 -0.655 0.000 2.421 65 H HA -0.116 4.439 4.556 -0.000 0.000 0.298 65 H C 2.384 177.609 175.328 -0.170 0.000 1.087 65 H CA 1.838 57.662 56.048 -0.373 0.000 1.330 65 H CB -0.255 29.392 29.762 -0.193 0.000 1.388 65 H HN 0.304 nan 8.280 nan 0.000 0.526 66 T N 0.690 115.195 114.554 -0.083 0.000 2.746 66 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 66 T C 2.304 176.964 174.700 -0.068 0.000 1.039 66 T CA 1.161 63.223 62.100 -0.062 0.000 1.142 66 T CB -0.313 68.492 68.868 -0.105 0.000 0.866 66 T HN 0.443 nan 8.240 nan 0.000 0.444 67 A N 0.875 123.606 122.820 -0.147 0.000 1.902 67 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 67 A C 2.087 179.709 177.584 0.063 0.000 1.181 67 A CA 1.259 53.230 52.037 -0.111 0.000 0.623 67 A CB -0.937 17.954 19.000 -0.181 0.000 0.818 67 A HN 0.572 nan 8.150 nan 0.000 0.443 68 W N 0.015 121.259 121.300 -0.094 0.000 2.363 68 W HA -0.060 4.600 4.660 -0.000 0.000 0.296 68 W C 2.042 178.542 176.519 -0.032 0.000 1.212 68 W CA 0.732 58.034 57.345 -0.072 0.000 1.260 68 W CB -1.282 28.135 29.460 -0.072 0.000 1.131 68 W HN 0.272 nan 8.180 nan 0.000 0.530 69 L N -0.685 120.669 121.223 0.219 0.000 2.093 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 69 L C 2.323 179.243 176.870 0.083 0.000 1.085 69 L CA 0.975 55.895 54.840 0.133 0.000 0.755 69 L CB -0.770 41.352 42.059 0.105 0.000 0.904 69 L HN -0.144 nan 8.230 nan 0.000 0.435 70 I N -0.316 120.289 120.570 0.058 0.000 2.179 70 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 70 I C 2.384 178.533 176.117 0.055 0.000 1.088 70 I CA 1.390 62.714 61.300 0.039 0.000 1.357 70 I CB -0.193 37.799 38.000 -0.014 0.000 1.051 70 I HN 0.207 nan 8.210 nan 0.000 0.409 71 L N 0.280 121.528 121.223 0.041 0.000 2.083 71 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 71 L C 2.573 179.458 176.870 0.025 0.000 1.083 71 L CA 1.440 56.291 54.840 0.018 0.000 0.752 71 L CB -0.607 41.439 42.059 -0.022 0.000 0.899 71 L HN 0.344 nan 8.230 nan 0.000 0.433 72 E N 0.161 120.387 120.200 0.043 0.000 2.077 72 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 72 E C 2.014 178.644 176.600 0.051 0.000 0.989 72 E CA 1.009 57.433 56.400 0.040 0.000 0.800 72 E CB 0.174 29.902 29.700 0.046 0.000 0.746 72 E HN 0.357 nan 8.360 nan 0.000 0.452 73 E N 0.390 120.625 120.200 0.058 0.000 2.153 73 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 73 E C 2.148 178.791 176.600 0.071 0.000 0.988 73 E CA 0.767 57.203 56.400 0.061 0.000 0.811 73 E CB -0.063 29.675 29.700 0.063 0.000 0.746 73 E HN 0.416 nan 8.360 nan 0.000 0.466 74 L N -0.540 120.731 121.223 0.080 0.000 2.492 74 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 74 L C 1.288 178.210 176.870 0.086 0.000 1.132 74 L CA 0.449 55.345 54.840 0.092 0.000 0.850 74 L CB -0.136 41.996 42.059 0.122 0.000 0.966 74 L HN 0.186 nan 8.230 nan 0.000 0.454 75 G N 0.584 109.430 108.800 0.077 0.000 2.198 75 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 75 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 75 G C 0.371 175.350 174.900 0.132 0.000 1.042 75 G CA 0.173 45.336 45.100 0.105 0.000 0.791 75 G HN 0.515 nan 8.290 nan 0.000 0.502 76 Q N -1.090 118.707 119.800 -0.005 0.000 2.155 76 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 76 Q C 1.350 177.082 176.000 -0.448 0.000 0.857 76 Q CA -0.165 55.453 55.803 -0.308 0.000 1.116 76 Q CB 0.421 28.995 28.738 -0.274 0.000 1.209 76 Q HN 0.560 nan 8.270 nan 0.000 0.460 77 E N 0.503 120.604 120.200 -0.165 0.000 2.331 77 E HA -0.175 4.174 4.350 -0.000 0.000 0.199 77 E C 1.198 177.726 176.600 -0.119 0.000 1.008 77 E CA 1.227 57.551 56.400 -0.126 0.000 0.843 77 E CB -0.045 29.624 29.700 -0.052 0.000 0.761 77 E HN 0.597 nan 8.360 nan 0.000 0.507 78 W N -0.058 121.232 121.300 -0.017 0.000 2.800 78 W HA 0.179 4.839 4.660 -0.000 0.000 0.249 78 W C -0.187 176.327 176.519 -0.008 0.000 1.294 78 W CA -0.193 57.139 57.345 -0.021 0.000 1.402 78 W CB -0.613 28.839 29.460 -0.014 0.000 1.126 78 W HN -0.253 nan 8.180 nan 0.000 0.652 79 V N 4.576 124.093 119.914 -0.662 0.000 2.585 79 V HA 0.007 4.127 4.120 -0.000 0.000 0.296 79 V C -1.609 174.369 176.094 -0.192 0.000 1.035 79 V CA -1.042 60.940 62.300 -0.530 0.000 1.084 79 V CB -0.136 31.322 31.823 -0.609 0.000 0.953 79 V HN -0.272 nan 8.190 nan 0.000 0.483 80 P HA 0.119 nan 4.420 nan 0.000 0.265 80 P C -0.748 176.456 177.300 -0.161 0.000 1.193 80 P CA 0.214 63.263 63.100 -0.086 0.000 0.765 80 P CB 0.430 32.092 31.700 -0.063 0.000 0.823 81 V N 4.011 123.854 119.914 -0.119 0.000 2.555 81 V HA 0.357 4.477 4.120 -0.000 0.000 0.302 81 V C 0.120 176.134 176.094 -0.132 0.000 1.038 81 V CA -0.414 61.803 62.300 -0.140 0.000 0.887 81 V CB 1.829 33.650 31.823 -0.005 0.000 0.991 81 V HN 0.490 nan 8.190 nan 0.000 0.434 82 E N 1.981 122.062 120.200 -0.199 0.000 2.248 82 E HA 0.654 5.004 4.350 -0.000 0.000 0.267 82 E C -1.267 175.370 176.600 0.062 0.000 0.877 82 E CA -0.484 55.885 56.400 -0.051 0.000 0.759 82 E CB 2.360 32.039 29.700 -0.034 0.000 1.182 82 E HN 0.662 nan 8.360 nan 0.000 0.418 83 S N 1.154 116.893 115.700 0.065 0.000 2.513 83 S HA 0.645 5.115 4.470 -0.000 0.000 0.299 83 S C -0.955 173.627 174.600 -0.030 0.000 1.087 83 S CA -0.740 57.467 58.200 0.012 0.000 1.012 83 S CB 1.900 65.063 63.200 -0.061 0.000 1.044 83 S HN 0.365 nan 8.310 nan 0.000 0.485 84 S N 1.750 117.349 115.700 -0.169 0.000 2.536 84 S HA 0.410 4.879 4.470 -0.000 0.000 0.271 84 S C 0.242 174.649 174.600 -0.322 0.000 1.134 84 S CA -0.851 57.143 58.200 -0.343 0.000 0.897 84 S CB 0.649 63.253 63.200 -0.993 0.000 1.094 84 S HN 0.947 nan 8.310 nan 0.000 0.473 85 W N 4.928 126.064 121.300 -0.273 0.000 2.468 85 W HA -0.008 4.652 4.660 -0.000 0.000 0.262 85 W C 0.785 177.155 176.519 -0.248 0.000 1.241 85 W CA 0.422 57.607 57.345 -0.267 0.000 1.232 85 W CB -0.575 28.799 29.460 -0.145 0.000 1.124 85 W HN 0.708 nan 8.180 nan 0.000 0.597 86 R N 0.902 120.680 120.500 -1.203 0.000 2.328 86 R HA 0.031 4.370 4.340 -0.000 0.000 0.207 86 R C 1.889 177.855 176.300 -0.556 0.000 1.056 86 R CA 0.756 56.163 56.100 -1.154 0.000 1.016 86 R CB -0.191 29.468 30.300 -1.070 0.000 0.872 86 R HN 0.299 nan 8.270 nan 0.000 0.471 87 L N -0.016 120.960 121.223 -0.411 0.000 2.693 87 L HA 0.137 4.476 4.340 -0.000 0.000 0.235 87 L C -0.040 176.790 176.870 -0.066 0.000 1.127 87 L CA -0.422 54.319 54.840 -0.166 0.000 0.914 87 L CB 0.026 42.028 42.059 -0.094 0.000 1.193 87 L HN 0.037 nan 8.230 nan 0.000 0.502 88 N N 1.319 119.911 118.700 -0.181 0.000 2.374 88 N HA -0.053 4.687 4.740 -0.000 0.000 0.241 88 N C 0.269 175.648 175.510 -0.218 0.000 1.262 88 N CA 0.234 53.098 53.050 -0.309 0.000 0.880 88 N CB 0.368 38.491 38.487 -0.606 0.000 1.105 88 N HN 0.028 nan 8.380 nan 0.000 0.438 89 E N 1.080 120.968 120.200 -0.521 0.000 2.422 89 E HA -0.042 4.307 4.350 -0.000 0.000 0.260 89 E C -0.072 176.582 176.600 0.090 0.000 1.108 89 E CA -0.328 55.942 56.400 -0.217 0.000 0.943 89 E CB 0.539 30.040 29.700 -0.331 0.000 0.961 89 E HN 0.271 nan 8.360 nan 0.000 0.443 90 R N 2.950 123.484 120.500 0.057 0.000 2.583 90 R HA -0.102 4.237 4.340 -0.000 0.000 0.274 90 R C -0.628 175.678 176.300 0.010 0.000 0.998 90 R CA -0.001 56.108 56.100 0.016 0.000 1.081 90 R CB 0.004 30.205 30.300 -0.165 0.000 0.940 90 R HN 0.641 nan 8.270 nan 0.000 0.413 91 H N 4.995 123.991 119.070 -0.125 0.000 2.944 91 H HA -0.018 4.538 4.556 -0.000 0.000 0.278 91 H C -0.157 174.976 175.328 -0.324 0.000 1.083 91 H CA 0.337 56.163 56.048 -0.370 0.000 1.479 91 H CB 0.084 29.420 29.762 -0.710 0.000 1.486 91 H HN 0.590 nan 8.280 nan 0.000 0.493 92 Y N 3.658 123.975 120.300 0.028 0.000 2.578 92 Y HA -0.032 4.518 4.550 -0.000 0.000 0.297 92 Y C 1.972 177.819 175.900 -0.090 0.000 1.176 92 Y CA 0.462 58.508 58.100 -0.089 0.000 1.315 92 Y CB 0.311 38.661 38.460 -0.183 0.000 1.031 92 Y HN 1.034 nan 8.280 nan 0.000 0.524 93 G N 0.934 109.881 108.800 0.245 0.000 2.634 93 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.309 93 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.309 93 G C 1.345 176.231 174.900 -0.024 0.000 1.265 93 G CA 0.479 45.583 45.100 0.007 0.000 0.998 93 G HN 0.523 nan 8.290 nan 0.000 0.551 94 A N -0.636 122.159 122.820 -0.042 0.000 2.076 94 A HA 0.212 4.532 4.320 -0.000 0.000 0.220 94 A C 2.546 180.198 177.584 0.113 0.000 1.160 94 A CA 2.101 54.183 52.037 0.076 0.000 0.653 94 A CB -0.360 18.663 19.000 0.038 0.000 0.801 94 A HN 0.878 nan 8.150 nan 0.000 0.455 95 L N -0.332 120.859 121.223 -0.054 0.000 2.376 95 L HA 0.054 4.393 4.340 -0.000 0.000 0.219 95 L C 0.466 177.368 176.870 0.054 0.000 1.133 95 L CA -0.081 54.675 54.840 -0.141 0.000 0.816 95 L CB -0.561 41.149 42.059 -0.581 0.000 0.933 95 L HN 0.312 nan 8.230 nan 0.000 0.449 96 I N 0.832 121.486 120.570 0.140 0.000 2.826 96 I HA -0.100 4.070 4.170 -0.000 0.000 0.295 96 I C 1.484 177.822 176.117 0.368 0.000 1.213 96 I CA 1.141 62.582 61.300 0.235 0.000 1.436 96 I CB 0.283 38.337 38.000 0.090 0.000 1.348 96 I HN 0.377 nan 8.210 nan 0.000 0.570 97 G N 5.277 114.244 108.800 0.278 0.000 2.241 97 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 97 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 97 G C 0.231 175.096 174.900 -0.058 0.000 0.998 97 G CA -0.438 44.673 45.100 0.018 0.000 0.621 97 G HN 0.463 nan 8.290 nan 0.000 0.519 98 L N 1.179 122.466 121.223 0.106 0.000 2.417 98 L HA 0.335 4.674 4.340 -0.000 0.000 0.268 98 L C 0.763 177.612 176.870 -0.035 0.000 1.158 98 L CA -0.750 54.137 54.840 0.079 0.000 0.819 98 L CB 0.655 42.829 42.059 0.191 0.000 1.112 98 L HN 0.247 nan 8.230 nan 0.000 0.458 99 N N 1.917 120.566 118.700 -0.085 0.000 2.458 99 N HA 0.084 4.824 4.740 -0.000 0.000 0.270 99 N C 0.847 176.261 175.510 -0.159 0.000 1.102 99 N CA -0.135 52.812 53.050 -0.170 0.000 0.967 99 N CB 1.085 39.495 38.487 -0.129 0.000 1.078 99 N HN 0.557 nan 8.380 nan 0.000 0.471 100 R N 2.554 122.847 120.500 -0.345 0.000 2.083 100 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 100 R C 1.581 177.834 176.300 -0.078 0.000 1.137 100 R CA 1.406 57.322 56.100 -0.307 0.000 0.951 100 R CB -0.083 29.930 30.300 -0.479 0.000 0.851 100 R HN 0.715 nan 8.270 nan 0.000 0.434 101 E N 0.749 120.895 120.200 -0.089 0.000 2.072 101 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 101 E C 2.090 178.681 176.600 -0.015 0.000 0.985 101 E CA 1.143 57.518 56.400 -0.042 0.000 0.801 101 E CB 0.143 29.811 29.700 -0.054 0.000 0.750 101 E HN 0.109 nan 8.360 nan 0.000 0.452 102 Q N 0.610 120.397 119.800 -0.022 0.000 2.084 102 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 102 Q C 2.060 178.078 176.000 0.031 0.000 0.978 102 Q CA 1.907 57.705 55.803 -0.008 0.000 0.844 102 Q CB -0.279 28.449 28.738 -0.015 0.000 0.898 102 Q HN 0.379 nan 8.270 nan 0.000 0.426 103 M N -1.060 118.607 119.600 0.111 0.000 2.213 103 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 103 M C 1.770 178.204 176.300 0.223 0.000 1.062 103 M CA 1.650 57.114 55.300 0.273 0.000 1.105 103 M CB -0.097 32.780 32.600 0.462 0.000 1.385 103 M HN 0.310 nan 8.290 nan 0.000 0.417 104 A N 0.107 123.002 122.820 0.126 0.000 1.930 104 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 104 A C 1.932 179.528 177.584 0.021 0.000 1.175 104 A CA 1.239 53.320 52.037 0.073 0.000 0.627 104 A CB -0.809 18.215 19.000 0.041 0.000 0.815 104 A HN 0.555 nan 8.150 nan 0.000 0.443 105 L N 0.256 121.477 121.223 -0.003 0.000 2.056 105 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 105 L C 1.615 178.442 176.870 -0.072 0.000 1.078 105 L CA 2.143 56.964 54.840 -0.032 0.000 0.749 105 L CB -0.615 41.424 42.059 -0.034 0.000 0.901 105 L HN 0.315 nan 8.230 nan 0.000 0.433 106 N N -1.417 117.200 118.700 -0.138 0.000 2.333 106 N HA -0.057 4.683 4.740 -0.000 0.000 0.178 106 N C 1.366 176.627 175.510 -0.415 0.000 1.018 106 N CA 1.174 54.035 53.050 -0.314 0.000 0.882 106 N CB -0.178 38.020 38.487 -0.482 0.000 0.984 106 N HN 0.526 nan 8.380 nan 0.000 0.434 107 H N -1.193 117.911 119.070 0.056 0.000 3.046 107 H HA 0.396 4.951 4.556 -0.000 0.000 0.262 107 H C 0.642 175.939 175.328 -0.051 0.000 1.044 107 H CA 0.583 56.644 56.048 0.022 0.000 1.209 107 H CB 1.096 30.895 29.762 0.063 0.000 1.507 107 H HN 0.140 nan 8.280 nan 0.000 0.507 108 G N 1.454 110.278 108.800 0.040 0.000 2.911 108 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 108 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 108 G C 0.400 175.285 174.900 -0.026 0.000 1.136 108 G CA -0.242 44.853 45.100 -0.007 0.000 0.764 108 G HN 0.212 nan 8.290 nan 0.000 0.626 109 E N 0.814 121.002 120.200 -0.019 0.000 2.097 109 E HA -0.187 4.162 4.350 -0.000 0.000 0.196 109 E C 2.177 178.751 176.600 -0.043 0.000 1.000 109 E CA 1.918 58.309 56.400 -0.015 0.000 0.804 109 E CB 0.062 29.758 29.700 -0.007 0.000 0.740 109 E HN 0.731 nan 8.360 nan 0.000 0.454 110 E N 0.548 120.711 120.200 -0.063 0.000 2.110 110 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 110 E C 1.965 178.461 176.600 -0.174 0.000 0.988 110 E CA 1.163 57.511 56.400 -0.086 0.000 0.804 110 E CB -0.092 29.564 29.700 -0.074 0.000 0.745 110 E HN 0.089 nan 8.360 nan 0.000 0.458 111 Q N 0.432 120.074 119.800 -0.264 0.000 2.084 111 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 111 Q C 2.037 177.577 176.000 -0.766 0.000 0.978 111 Q CA 1.317 56.769 55.803 -0.585 0.000 0.844 111 Q CB -0.182 28.176 28.738 -0.634 0.000 0.898 111 Q HN 0.205 nan 8.270 nan 0.000 0.426 112 V N 0.391 120.097 119.914 -0.347 0.000 2.358 112 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 112 V C 2.429 178.579 176.094 0.094 0.000 1.047 112 V CA 2.056 64.360 62.300 0.008 0.000 1.035 112 V CB -0.586 31.338 31.823 0.167 0.000 0.658 112 V HN 0.363 nan 8.190 nan 0.000 0.452 113 R N -0.064 120.446 120.500 0.017 0.000 2.096 113 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 113 R C 2.299 178.638 176.300 0.065 0.000 1.127 113 R CA 1.722 57.859 56.100 0.062 0.000 0.968 113 R CB -0.382 29.933 30.300 0.024 0.000 0.861 113 R HN 0.544 nan 8.270 nan 0.000 0.440 114 L N -0.371 120.828 121.223 -0.040 0.000 2.017 114 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 114 L C 1.728 178.677 176.870 0.131 0.000 1.073 114 L CA 1.332 56.158 54.840 -0.022 0.000 0.745 114 L CB -0.348 41.614 42.059 -0.162 0.000 0.894 114 L HN 0.316 nan 8.230 nan 0.000 0.432 115 W N 0.687 122.041 121.300 0.091 0.000 2.358 115 W HA -0.129 4.530 4.660 -0.000 0.000 0.303 115 W C 2.790 179.422 176.519 0.189 0.000 1.208 115 W CA 1.051 58.457 57.345 0.102 0.000 1.274 115 W CB -0.863 28.637 29.460 0.068 0.000 1.138 115 W HN 0.243 nan 8.180 nan 0.000 0.515 116 R N -0.344 120.437 120.500 0.468 0.000 2.073 116 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 116 R C 2.048 178.531 176.300 0.304 0.000 1.120 116 R CA 0.955 57.335 56.100 0.466 0.000 0.967 116 R CB -0.225 30.333 30.300 0.430 0.000 0.862 116 R HN -0.080 nan 8.270 nan 0.000 0.436 117 R N 0.125 120.758 120.500 0.223 0.000 2.365 117 R HA 0.184 4.524 4.340 -0.000 0.000 0.223 117 R C 0.633 177.024 176.300 0.151 0.000 0.899 117 R CA -0.021 56.181 56.100 0.168 0.000 1.059 117 R CB 0.443 30.826 30.300 0.139 0.000 1.086 117 R HN 0.003 nan 8.270 nan 0.000 0.522 118 S N 0.343 116.133 115.700 0.150 0.000 2.563 118 S HA -0.087 4.382 4.470 -0.000 0.000 0.284 118 S C 0.859 175.559 174.600 0.166 0.000 1.331 118 S CA -0.276 58.009 58.200 0.142 0.000 1.047 118 S CB 0.539 63.813 63.200 0.124 0.000 0.859 118 S HN 0.320 nan 8.310 nan 0.000 0.514 119 Y N 4.380 124.703 120.300 0.038 0.000 2.347 119 Y HA 0.155 4.705 4.550 -0.000 0.000 0.294 119 Y C 1.676 177.587 175.900 0.018 0.000 1.117 119 Y CA 1.800 59.914 58.100 0.024 0.000 1.184 119 Y CB -0.384 38.088 38.460 0.021 0.000 1.047 119 Y HN 0.811 nan 8.280 nan 0.000 0.546 120 N N -0.877 117.809 118.700 -0.023 0.000 2.409 120 N HA 0.072 4.812 4.740 -0.000 0.000 0.174 120 N C -0.405 175.065 175.510 -0.066 0.000 1.037 120 N CA 0.267 53.251 53.050 -0.112 0.000 0.898 120 N CB 0.378 38.860 38.487 -0.009 0.000 1.010 120 N HN -0.079 nan 8.380 nan 0.000 0.445 121 V N 2.032 121.947 119.914 0.002 0.000 2.479 121 V HA 0.052 4.172 4.120 -0.000 0.000 0.281 121 V C 0.219 176.309 176.094 -0.007 0.000 1.031 121 V CA 0.210 62.529 62.300 0.032 0.000 1.038 121 V CB 0.665 32.563 31.823 0.126 0.000 0.981 121 V HN 0.164 nan 8.190 nan 0.000 0.478 122 T N 8.286 122.817 114.554 -0.039 0.000 2.743 122 T HA 0.365 4.715 4.350 -0.000 0.000 0.293 122 T C -2.153 172.489 174.700 -0.096 0.000 0.945 122 T CA -0.849 61.199 62.100 -0.086 0.000 1.030 122 T CB 1.302 70.109 68.868 -0.101 0.000 0.912 122 T HN 0.488 nan 8.240 nan 0.000 0.483 123 P HA 0.198 nan 4.420 nan 0.000 0.270 123 P C -2.422 174.764 177.300 -0.189 0.000 1.223 123 P CA -1.314 61.667 63.100 -0.198 0.000 0.785 123 P CB -0.246 31.350 31.700 -0.174 0.000 0.923 124 P HA 0.150 nan 4.420 nan 0.000 0.268 124 P C -2.571 174.635 177.300 -0.157 0.000 1.205 124 P CA -1.293 61.710 63.100 -0.161 0.000 0.771 124 P CB -0.576 31.030 31.700 -0.158 0.000 0.858 125 P HA 0.143 nan 4.420 nan 0.000 0.269 125 P C 0.341 177.568 177.300 -0.122 0.000 1.209 125 P CA 0.103 63.093 63.100 -0.184 0.000 0.776 125 P CB 0.351 31.947 31.700 -0.174 0.000 0.876 126 I N 2.089 122.589 120.570 -0.117 0.000 2.529 126 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 126 I C 0.301 176.447 176.117 0.049 0.000 1.082 126 I CA 0.048 61.352 61.300 0.006 0.000 1.406 126 I CB 0.471 38.511 38.000 0.066 0.000 1.405 126 I HN 0.359 nan 8.210 nan 0.000 0.548 127 E N 5.225 125.458 120.200 0.055 0.000 2.264 127 E HA 0.210 4.560 4.350 -0.000 0.000 0.260 127 E C 0.163 176.581 176.600 -0.304 0.000 0.961 127 E CA -0.691 55.636 56.400 -0.122 0.000 0.834 127 E CB 1.201 30.845 29.700 -0.095 0.000 1.230 127 E HN 0.580 nan 8.360 nan 0.000 0.412 128 E N 0.288 120.089 120.200 -0.665 0.000 2.267 128 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 128 E C 1.627 178.076 176.600 -0.251 0.000 0.998 128 E CA 1.271 57.179 56.400 -0.819 0.000 0.830 128 E CB -0.053 29.267 29.700 -0.633 0.000 0.751 128 E HN 0.397 nan 8.360 nan 0.000 0.491 129 S N 0.089 115.715 115.700 -0.124 0.000 2.562 129 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 129 S C 0.854 175.482 174.600 0.047 0.000 0.975 129 S CA -0.127 58.053 58.200 -0.034 0.000 0.918 129 S CB -0.172 63.003 63.200 -0.042 0.000 0.772 129 S HN 0.244 nan 8.310 nan 0.000 0.531 130 H N 3.183 122.275 119.070 0.037 0.000 2.848 130 H HA 0.199 4.755 4.556 -0.000 0.000 0.341 130 H C -1.916 173.493 175.328 0.136 0.000 1.060 130 H CA -1.228 54.894 56.048 0.124 0.000 1.444 130 H CB 1.254 31.140 29.762 0.208 0.000 1.446 130 H HN 0.023 nan 8.280 nan 0.000 0.583 131 P HA -0.136 nan 4.420 nan 0.000 0.218 131 P C -0.021 177.205 177.300 -0.123 0.000 1.146 131 P CA 1.474 64.520 63.100 -0.089 0.000 0.813 131 P CB 0.009 31.561 31.700 -0.245 0.000 0.778 132 Y N -4.567 116.070 120.300 0.561 0.000 2.584 132 Y HA 0.210 4.759 4.550 -0.000 0.000 0.254 132 Y C 1.785 177.849 175.900 0.273 0.000 1.177 132 Y CA -0.672 57.645 58.100 0.362 0.000 1.216 132 Y CB -0.592 38.068 38.460 0.334 0.000 1.172 132 Y HN -0.081 nan 8.280 nan 0.000 0.529 133 Y N 1.406 121.899 120.300 0.322 0.000 2.133 133 Y HA -0.266 4.283 4.550 -0.000 0.000 0.287 133 Y C 2.520 178.594 175.900 0.290 0.000 1.134 133 Y CA 2.688 60.964 58.100 0.293 0.000 1.133 133 Y CB -0.525 38.066 38.460 0.219 0.000 0.987 133 Y HN 0.228 nan 8.280 nan 0.000 0.502 134 Q N 1.313 121.343 119.800 0.382 0.000 2.045 134 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 134 Q C 1.969 178.047 176.000 0.130 0.000 0.991 134 Q CA 2.328 58.284 55.803 0.256 0.000 0.851 134 Q CB -1.415 27.446 28.738 0.204 0.000 0.911 134 Q HN 0.841 nan 8.270 nan 0.000 0.418 135 E N -0.539 119.731 120.200 0.117 0.000 2.268 135 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 135 E C 1.954 178.582 176.600 0.048 0.000 0.995 135 E CA 1.126 57.578 56.400 0.086 0.000 0.836 135 E CB -0.288 29.477 29.700 0.110 0.000 0.763 135 E HN 0.707 nan 8.360 nan 0.000 0.491 136 I N -0.107 120.448 120.570 -0.027 0.000 2.270 136 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 136 I C 1.604 177.545 176.117 -0.293 0.000 1.080 136 I CA 0.836 62.019 61.300 -0.194 0.000 1.383 136 I CB -0.177 37.533 38.000 -0.482 0.000 1.097 136 I HN 0.038 nan 8.210 nan 0.000 0.420 137 Y N 0.561 120.750 120.300 -0.186 0.000 2.583 137 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 137 Y C 1.830 177.725 175.900 -0.008 0.000 1.157 137 Y CA 0.347 58.351 58.100 -0.160 0.000 1.315 137 Y CB -0.381 37.831 38.460 -0.414 0.000 1.021 137 Y HN 0.216 nan 8.280 nan 0.000 0.536 138 N N -0.469 118.298 118.700 0.113 0.000 2.236 138 N HA -0.063 4.677 4.740 -0.000 0.000 0.196 138 N C -0.251 175.305 175.510 0.077 0.000 1.114 138 N CA 0.290 53.402 53.050 0.103 0.000 0.859 138 N CB 0.192 38.736 38.487 0.095 0.000 0.982 138 N HN 0.295 nan 8.380 nan 0.000 0.493 139 D N 1.235 121.688 120.400 0.089 0.000 2.390 139 D HA 0.013 4.652 4.640 -0.000 0.000 0.249 139 D C 1.184 177.469 176.300 -0.026 0.000 1.144 139 D CA -0.090 53.923 54.000 0.022 0.000 0.880 139 D CB 1.418 42.217 40.800 -0.001 0.000 1.182 139 D HN 0.011 nan 8.370 nan 0.000 0.451 140 R N 3.527 123.990 120.500 -0.061 0.000 2.159 140 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 140 R C 2.188 178.405 176.300 -0.138 0.000 1.131 140 R CA 1.314 57.373 56.100 -0.067 0.000 0.982 140 R CB 0.041 30.309 30.300 -0.053 0.000 0.868 140 R HN 0.510 nan 8.270 nan 0.000 0.453 141 R N -1.009 119.320 120.500 -0.285 0.000 2.193 141 R HA -0.153 4.187 4.340 -0.000 0.000 0.229 141 R C 0.570 176.600 176.300 -0.450 0.000 1.110 141 R CA 1.368 57.222 56.100 -0.411 0.000 0.988 141 R CB -0.306 29.634 30.300 -0.600 0.000 0.871 141 R HN 0.299 nan 8.270 nan 0.000 0.458 142 Y N 0.865 121.112 120.300 -0.089 0.000 2.457 142 Y HA 0.294 4.844 4.550 -0.000 0.000 0.263 142 Y C 1.281 177.135 175.900 -0.076 0.000 1.164 142 Y CA -0.174 57.861 58.100 -0.108 0.000 1.274 142 Y CB 0.470 38.867 38.460 -0.105 0.000 1.097 142 Y HN 0.013 nan 8.280 nan 0.000 0.523 143 K N -0.090 120.330 120.400 0.035 0.000 2.361 143 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 143 K C 0.745 177.350 176.600 0.010 0.000 1.032 143 K CA 0.655 56.959 56.287 0.028 0.000 1.048 143 K CB 0.609 33.121 32.500 0.020 0.000 0.842 143 K HN 0.167 nan 8.250 nan 0.000 0.526 144 V N -1.746 118.164 119.914 -0.007 0.000 2.940 144 V HA 0.294 4.414 4.120 -0.000 0.000 0.366 144 V C 0.232 176.341 176.094 0.025 0.000 1.353 144 V CA -0.943 61.359 62.300 0.004 0.000 1.232 144 V CB -0.928 30.890 31.823 -0.008 0.000 1.278 144 V HN 0.004 nan 8.190 nan 0.000 0.546 145 C N 2.137 121.451 119.300 0.024 0.000 2.403 145 C HA 0.414 4.874 4.460 -0.000 0.000 0.361 145 C C 1.786 176.840 174.990 0.107 0.000 1.274 145 C CA 0.527 59.588 59.018 0.071 0.000 2.433 145 C CB 1.419 29.091 27.740 -0.112 0.000 2.323 145 C HN 0.825 nan 8.230 nan 0.000 0.614 146 D N 0.077 120.612 120.400 0.226 0.000 2.371 146 D HA 0.048 4.688 4.640 -0.000 0.000 0.234 146 D C 0.143 176.542 176.300 0.165 0.000 1.049 146 D CA 0.418 54.538 54.000 0.200 0.000 0.907 146 D CB -0.572 40.375 40.800 0.245 0.000 0.891 146 D HN 0.376 nan 8.370 nan 0.000 0.531 147 V N -5.022 114.952 119.914 0.100 0.000 2.888 147 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 147 V C -3.070 173.002 176.094 -0.037 0.000 1.114 147 V CA -2.550 59.773 62.300 0.037 0.000 0.940 147 V CB 1.881 33.731 31.823 0.045 0.000 1.021 147 V HN -0.332 nan 8.190 nan 0.000 0.426 148 P HA 0.114 nan 4.420 nan 0.000 0.266 148 P C 0.817 178.092 177.300 -0.042 0.000 1.193 148 P CA -0.115 62.974 63.100 -0.019 0.000 0.770 148 P CB 0.642 32.337 31.700 -0.007 0.000 0.836 149 L N 3.634 124.850 121.223 -0.011 0.000 2.043 149 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 149 L C 1.683 178.553 176.870 0.001 0.000 1.075 149 L CA 2.122 56.972 54.840 0.017 0.000 0.752 149 L CB -1.114 40.984 42.059 0.064 0.000 0.891 149 L HN 0.467 nan 8.230 nan 0.000 0.432 150 D N -1.716 118.673 120.400 -0.019 0.000 2.310 150 D HA -0.239 4.401 4.640 -0.000 0.000 0.212 150 D C 1.686 177.946 176.300 -0.067 0.000 0.965 150 D CA 0.990 54.962 54.000 -0.047 0.000 0.879 150 D CB -0.263 40.516 40.800 -0.036 0.000 0.921 150 D HN 0.596 nan 8.370 nan 0.000 0.510 151 Q N -0.061 119.701 119.800 -0.063 0.000 2.408 151 Q HA 0.205 4.545 4.340 -0.000 0.000 0.205 151 Q C 0.741 176.678 176.000 -0.106 0.000 0.919 151 Q CA -0.198 55.563 55.803 -0.068 0.000 0.932 151 Q CB 0.688 29.402 28.738 -0.040 0.000 1.058 151 Q HN 0.319 nan 8.270 nan 0.000 0.517 152 L N 3.419 124.553 121.223 -0.148 0.000 2.483 152 L HA 0.097 4.437 4.340 -0.000 0.000 0.276 152 L C -1.803 174.963 176.870 -0.174 0.000 1.213 152 L CA -1.533 53.174 54.840 -0.223 0.000 0.843 152 L CB -0.151 41.781 42.059 -0.210 0.000 1.107 152 L HN 0.004 nan 8.230 nan 0.000 0.487 153 P HA 0.043 nan 4.420 nan 0.000 0.269 153 P C -0.440 176.556 177.300 -0.506 0.000 1.215 153 P CA -0.301 62.627 63.100 -0.288 0.000 0.780 153 P CB 0.917 32.495 31.700 -0.203 0.000 0.898 154 R N 0.110 120.260 120.500 -0.583 0.000 2.437 154 R HA 0.247 4.586 4.340 -0.000 0.000 0.257 154 R C 0.082 175.706 176.300 -1.126 0.000 0.927 154 R CA 0.157 55.814 56.100 -0.738 0.000 1.078 154 R CB 0.009 30.084 30.300 -0.375 0.000 1.161 154 R HN 0.756 nan 8.270 nan 0.000 0.529 155 S N -1.457 113.689 115.700 -0.923 0.000 2.680 155 S HA 0.424 4.894 4.470 -0.000 0.000 0.284 155 S C -1.485 172.911 174.600 -0.341 0.000 1.055 155 S CA -1.151 56.696 58.200 -0.588 0.000 0.849 155 S CB 1.548 64.537 63.200 -0.351 0.000 1.068 155 S HN 0.032 nan 8.310 nan 0.000 0.453 156 E N 0.896 120.959 120.200 -0.227 0.000 2.343 156 E HA 0.607 4.956 4.350 -0.000 0.000 0.278 156 E C -0.805 175.695 176.600 -0.168 0.000 0.910 156 E CA -0.960 55.344 56.400 -0.160 0.000 0.757 156 E CB 2.337 31.987 29.700 -0.084 0.000 1.218 156 E HN 0.849 nan 8.360 nan 0.000 0.435 157 S N 1.248 116.856 115.700 -0.154 0.000 2.669 157 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 157 S C 0.876 175.373 174.600 -0.171 0.000 1.225 157 S CA -0.689 57.414 58.200 -0.163 0.000 0.991 157 S CB 1.025 64.115 63.200 -0.184 0.000 0.987 157 S HN 0.550 nan 8.310 nan 0.000 0.552 158 L N 1.033 122.161 121.223 -0.159 0.000 2.131 158 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 158 L C 2.488 179.246 176.870 -0.187 0.000 1.092 158 L CA 1.884 56.672 54.840 -0.086 0.000 0.759 158 L CB -0.883 41.230 42.059 0.090 0.000 0.903 158 L HN 0.961 nan 8.230 nan 0.000 0.435 159 K N -0.758 119.297 120.400 -0.574 0.000 2.057 159 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 159 K C 1.720 178.184 176.600 -0.227 0.000 1.049 159 K CA 1.744 57.640 56.287 -0.651 0.000 0.931 159 K CB -0.139 31.828 32.500 -0.888 0.000 0.714 159 K HN 0.364 nan 8.250 nan 0.000 0.440 160 D N 0.323 120.613 120.400 -0.184 0.000 2.123 160 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 160 D C 1.993 178.271 176.300 -0.036 0.000 0.992 160 D CA 1.181 55.128 54.000 -0.088 0.000 0.833 160 D CB -0.206 40.545 40.800 -0.082 0.000 0.954 160 D HN 0.062 nan 8.370 nan 0.000 0.455 161 V N 1.315 121.206 119.914 -0.038 0.000 2.287 161 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 161 V C 2.540 178.623 176.094 -0.018 0.000 1.053 161 V CA 1.201 63.499 62.300 -0.004 0.000 1.027 161 V CB -0.520 31.304 31.823 0.002 0.000 0.646 161 V HN 0.136 nan 8.190 nan 0.000 0.447 162 L N 0.434 121.655 121.223 -0.004 0.000 2.079 162 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 162 L C 2.413 179.265 176.870 -0.030 0.000 1.081 162 L CA 1.906 56.744 54.840 -0.003 0.000 0.752 162 L CB -0.814 41.292 42.059 0.078 0.000 0.896 162 L HN 0.419 nan 8.230 nan 0.000 0.433 163 E N -0.471 119.718 120.200 -0.017 0.000 2.153 163 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 163 E C 1.919 178.511 176.600 -0.014 0.000 0.988 163 E CA 1.324 57.717 56.400 -0.011 0.000 0.811 163 E CB -0.062 29.637 29.700 -0.002 0.000 0.746 163 E HN 0.601 nan 8.360 nan 0.000 0.466 164 R N 0.329 120.812 120.500 -0.027 0.000 2.290 164 R HA 0.128 4.468 4.340 -0.000 0.000 0.197 164 R C 1.919 178.106 176.300 -0.188 0.000 0.913 164 R CA 0.295 56.350 56.100 -0.076 0.000 1.040 164 R CB -0.503 29.775 30.300 -0.037 0.000 0.992 164 R HN 0.121 nan 8.270 nan 0.000 0.500 165 L N -0.216 120.927 121.223 -0.133 0.000 2.202 165 L HA 0.192 4.532 4.340 -0.000 0.000 0.205 165 L C 1.694 178.549 176.870 -0.026 0.000 1.083 165 L CA 0.536 55.307 54.840 -0.114 0.000 0.790 165 L CB -0.128 41.878 42.059 -0.088 0.000 0.942 165 L HN 0.255 nan 8.230 nan 0.000 0.452 166 L N 1.186 122.372 121.223 -0.061 0.000 2.013 166 L HA -0.127 4.212 4.340 -0.000 0.000 0.212 166 L C -0.659 176.226 176.870 0.025 0.000 1.073 166 L CA 2.217 57.015 54.840 -0.069 0.000 0.753 166 L CB -1.590 40.371 42.059 -0.163 0.000 0.890 166 L HN 0.142 nan 8.230 nan 0.000 0.432 167 P HA -0.219 nan 4.420 nan 0.000 0.216 167 P C 1.227 178.550 177.300 0.038 0.000 1.150 167 P CA 1.444 64.558 63.100 0.024 0.000 0.837 167 P CB -0.221 31.495 31.700 0.027 0.000 0.786 168 Y N -1.013 119.229 120.300 -0.097 0.000 2.263 168 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 168 Y C 2.312 178.126 175.900 -0.142 0.000 1.130 168 Y CA 1.101 59.120 58.100 -0.134 0.000 1.179 168 Y CB -0.864 37.487 38.460 -0.181 0.000 0.998 168 Y HN 0.043 nan 8.280 nan 0.000 0.532 169 W N 1.354 122.540 121.300 -0.190 0.000 2.354 169 W HA -0.255 4.405 4.660 -0.000 0.000 0.315 169 W C 1.486 177.855 176.519 -0.250 0.000 1.206 169 W CA 2.198 59.385 57.345 -0.265 0.000 1.290 169 W CB -0.772 28.587 29.460 -0.169 0.000 1.152 169 W HN 0.191 nan 8.180 nan 0.000 0.489 170 N N 0.273 118.877 118.700 -0.160 0.000 2.084 170 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 170 N C 1.642 176.980 175.510 -0.287 0.000 1.030 170 N CA 2.115 55.040 53.050 -0.208 0.000 0.849 170 N CB -0.376 38.099 38.487 -0.022 0.000 1.012 170 N HN 0.280 nan 8.380 nan 0.000 0.423 171 E N -0.146 119.909 120.200 -0.241 0.000 2.112 171 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 171 E C 1.927 178.339 176.600 -0.313 0.000 0.979 171 E CA 0.708 56.976 56.400 -0.220 0.000 0.814 171 E CB 0.214 29.840 29.700 -0.124 0.000 0.762 171 E HN 0.133 nan 8.360 nan 0.000 0.460 172 R N 0.236 120.429 120.500 -0.512 0.000 2.164 172 R HA 0.199 4.538 4.340 -0.000 0.000 0.198 172 R C 1.866 177.757 176.300 -0.681 0.000 1.028 172 R CA 0.503 56.261 56.100 -0.571 0.000 1.083 172 R CB 0.098 29.921 30.300 -0.795 0.000 1.026 172 R HN 0.044 nan 8.270 nan 0.000 0.514 173 I N 0.251 120.215 120.570 -1.009 0.000 2.296 173 I HA 0.041 4.211 4.170 -0.000 0.000 0.242 173 I C 2.244 177.779 176.117 -0.970 0.000 1.087 173 I CA 0.960 61.618 61.300 -1.070 0.000 1.393 173 I CB -0.486 36.837 38.000 -1.128 0.000 1.093 173 I HN 0.190 nan 8.210 nan 0.000 0.421 174 A N 1.777 123.777 122.820 -1.367 0.000 1.892 174 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 174 A C 0.053 177.281 177.584 -0.594 0.000 1.188 174 A CA 2.071 53.406 52.037 -1.170 0.000 0.631 174 A CB -2.027 16.313 19.000 -1.100 0.000 0.822 174 A HN 0.274 nan 8.150 nan 0.000 0.447 175 P HA -0.145 nan 4.420 nan 0.000 0.216 175 P C 1.237 178.398 177.300 -0.231 0.000 1.150 175 P CA 1.278 64.211 63.100 -0.278 0.000 0.837 175 P CB -0.017 31.550 31.700 -0.222 0.000 0.786 176 E N -0.639 119.425 120.200 -0.228 0.000 2.106 176 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 176 E C 2.115 178.622 176.600 -0.155 0.000 0.984 176 E CA 0.912 57.238 56.400 -0.123 0.000 0.806 176 E CB -1.015 28.678 29.700 -0.012 0.000 0.750 176 E HN 0.117 nan 8.360 nan 0.000 0.458 177 V N 1.760 121.518 119.914 -0.260 0.000 2.343 177 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 177 V C 2.520 178.261 176.094 -0.588 0.000 1.051 177 V CA 1.270 63.379 62.300 -0.318 0.000 1.036 177 V CB -0.531 31.102 31.823 -0.316 0.000 0.654 177 V HN 0.200 nan 8.190 nan 0.000 0.451 178 L N -0.439 120.465 121.223 -0.531 0.000 2.191 178 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 178 L C 2.637 179.392 176.870 -0.191 0.000 1.103 178 L CA 1.387 55.935 54.840 -0.486 0.000 0.769 178 L CB -0.521 41.393 42.059 -0.242 0.000 0.908 178 L HN 0.277 nan 8.230 nan 0.000 0.438 179 R N -0.120 120.302 120.500 -0.129 0.000 2.276 179 R HA 0.031 4.370 4.340 -0.000 0.000 0.203 179 R C 1.357 177.685 176.300 0.047 0.000 1.017 179 R CA 0.696 56.784 56.100 -0.019 0.000 1.010 179 R CB -0.022 30.265 30.300 -0.022 0.000 0.900 179 R HN 0.477 nan 8.270 nan 0.000 0.469 180 G N 1.224 110.052 108.800 0.047 0.000 2.148 180 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.203 180 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.203 180 G C -0.189 174.778 174.900 0.112 0.000 0.993 180 G CA -0.450 44.749 45.100 0.166 0.000 0.661 180 G HN 0.195 nan 8.290 nan 0.000 0.518 181 K N 0.861 121.298 120.400 0.062 0.000 2.237 181 K HA 0.449 4.768 4.320 -0.000 0.000 0.270 181 K C 0.038 176.713 176.600 0.125 0.000 1.015 181 K CA 0.146 56.483 56.287 0.084 0.000 0.949 181 K CB 0.667 33.208 32.500 0.068 0.000 0.976 181 K HN 0.080 nan 8.250 nan 0.000 0.472 182 T N 3.914 118.561 114.554 0.154 0.000 2.727 182 T HA 0.272 4.622 4.350 -0.000 0.000 0.298 182 T C 0.042 174.963 174.700 0.368 0.000 0.942 182 T CA -0.502 61.733 62.100 0.226 0.000 0.997 182 T CB 0.120 69.063 68.868 0.125 0.000 0.917 182 T HN 0.223 nan 8.240 nan 0.000 0.487 183 I N 3.898 124.696 120.570 0.380 0.000 2.460 183 I HA 0.490 4.660 4.170 -0.000 0.000 0.298 183 I C -0.201 176.101 176.117 0.308 0.000 0.989 183 I CA -1.356 60.154 61.300 0.349 0.000 1.173 183 I CB 1.559 39.737 38.000 0.297 0.000 1.338 183 I HN 0.429 nan 8.210 nan 0.000 0.456 184 L N 7.233 128.445 121.223 -0.019 0.000 2.333 184 L HA 0.603 4.943 4.340 -0.000 0.000 0.280 184 L C -0.962 175.850 176.870 -0.097 0.000 1.004 184 L CA -0.055 54.575 54.840 -0.351 0.000 0.820 184 L CB 1.192 42.558 42.059 -1.155 0.000 1.247 184 L HN 0.387 nan 8.230 nan 0.000 0.416 185 I N 4.064 124.616 120.570 -0.029 0.000 2.382 185 I HA 0.304 4.474 4.170 -0.000 0.000 0.285 185 I C -0.176 175.911 176.117 -0.050 0.000 1.007 185 I CA -0.335 60.993 61.300 0.046 0.000 1.142 185 I CB 1.725 39.786 38.000 0.101 0.000 1.289 185 I HN 0.634 nan 8.210 nan 0.000 0.453 186 S N 5.523 121.174 115.700 -0.082 0.000 2.423 186 S HA 0.791 5.261 4.470 -0.000 0.000 0.317 186 S C -0.050 174.447 174.600 -0.171 0.000 1.065 186 S CA -0.185 57.928 58.200 -0.146 0.000 1.111 186 S CB 0.466 63.556 63.200 -0.184 0.000 0.968 186 S HN 0.745 nan 8.310 nan 0.000 0.474 187 A N 4.865 127.564 122.820 -0.201 0.000 3.891 187 A HA 0.764 5.084 4.320 -0.000 0.000 0.173 187 A C -0.638 176.631 177.584 -0.525 0.000 0.735 187 A CA -0.570 51.306 52.037 -0.267 0.000 0.892 187 A CB 0.618 19.589 19.000 -0.047 0.000 1.601 187 A HN 0.823 nan 8.150 nan 0.000 0.796 188 H N -2.015 117.039 119.070 -0.026 0.000 2.864 188 H HA 0.427 4.983 4.556 -0.000 0.000 0.354 188 H C 1.359 176.700 175.328 0.022 0.000 1.208 188 H CA -0.172 55.876 56.048 0.000 0.000 1.191 188 H CB 1.301 31.066 29.762 0.004 0.000 1.889 188 H HN 0.758 nan 8.280 nan 0.000 0.574 189 G N 0.366 109.276 108.800 0.183 0.000 2.480 189 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.216 189 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.216 189 G C 1.104 176.075 174.900 0.118 0.000 1.200 189 G CA 0.755 45.937 45.100 0.137 0.000 0.782 189 G HN 0.507 nan 8.290 nan 0.000 0.554 190 N N 0.689 119.466 118.700 0.129 0.000 2.333 190 N HA -0.065 4.675 4.740 -0.000 0.000 0.178 190 N C 2.626 178.173 175.510 0.062 0.000 1.018 190 N CA 1.325 54.427 53.050 0.086 0.000 0.882 190 N CB -0.205 38.315 38.487 0.055 0.000 0.984 190 N HN 0.448 nan 8.380 nan 0.000 0.434 191 S N 0.038 115.784 115.700 0.077 0.000 2.402 191 S HA 0.022 4.492 4.470 -0.000 0.000 0.229 191 S C 2.101 176.713 174.600 0.021 0.000 1.021 191 S CA 0.852 59.080 58.200 0.048 0.000 0.974 191 S CB -0.299 62.940 63.200 0.065 0.000 0.800 191 S HN 0.068 nan 8.310 nan 0.000 0.484 192 S N 1.874 117.589 115.700 0.025 0.000 2.387 192 S HA 0.074 4.544 4.470 -0.000 0.000 0.226 192 S C 2.020 176.592 174.600 -0.046 0.000 1.026 192 S CA 0.706 58.893 58.200 -0.021 0.000 0.972 192 S CB -0.243 62.944 63.200 -0.021 0.000 0.814 192 S HN 0.523 nan 8.310 nan 0.000 0.477 193 R N 1.219 121.713 120.500 -0.011 0.000 2.096 193 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 193 R C 2.546 178.840 176.300 -0.010 0.000 1.127 193 R CA 1.247 57.339 56.100 -0.014 0.000 0.968 193 R CB -0.471 29.852 30.300 0.038 0.000 0.861 193 R HN 0.395 nan 8.270 nan 0.000 0.440 194 A N 1.170 123.997 122.820 0.013 0.000 1.877 194 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 194 A C 2.058 179.624 177.584 -0.029 0.000 1.186 194 A CA 1.168 53.221 52.037 0.026 0.000 0.620 194 A CB -0.497 18.520 19.000 0.029 0.000 0.822 194 A HN 0.241 nan 8.150 nan 0.000 0.443 195 L N -0.229 120.946 121.223 -0.080 0.000 2.093 195 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 195 L C 2.237 179.002 176.870 -0.175 0.000 1.085 195 L CA 1.513 56.252 54.840 -0.167 0.000 0.755 195 L CB -0.513 41.423 42.059 -0.205 0.000 0.904 195 L HN 0.404 nan 8.230 nan 0.000 0.435 196 L N -0.560 120.574 121.223 -0.147 0.000 2.083 196 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 196 L C 2.630 179.439 176.870 -0.101 0.000 1.083 196 L CA 1.549 56.299 54.840 -0.149 0.000 0.752 196 L CB -0.641 41.301 42.059 -0.195 0.000 0.899 196 L HN 0.319 nan 8.230 nan 0.000 0.433 197 K N -0.523 119.834 120.400 -0.072 0.000 2.063 197 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 197 K C 2.186 178.751 176.600 -0.060 0.000 1.048 197 K CA 1.799 58.045 56.287 -0.068 0.000 0.928 197 K CB -0.074 32.382 32.500 -0.073 0.000 0.713 197 K HN 0.292 nan 8.250 nan 0.000 0.442 198 H N 0.475 119.452 119.070 -0.155 0.000 2.307 198 H HA -0.006 4.549 4.556 -0.000 0.000 0.303 198 H C 1.900 177.118 175.328 -0.183 0.000 1.073 198 H CA 1.856 57.803 56.048 -0.168 0.000 1.338 198 H CB -0.193 29.433 29.762 -0.227 0.000 1.389 198 H HN 0.100 nan 8.280 nan 0.000 0.503 199 L N 0.013 121.054 121.223 -0.304 0.000 2.083 199 L HA -0.117 4.222 4.340 -0.000 0.000 0.209 199 L C 1.893 178.642 176.870 -0.202 0.000 1.083 199 L CA 1.723 56.373 54.840 -0.317 0.000 0.752 199 L CB -0.311 41.581 42.059 -0.279 0.000 0.899 199 L HN 0.428 nan 8.230 nan 0.000 0.433 200 E N -0.319 119.796 120.200 -0.141 0.000 2.479 200 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 200 E C 1.017 177.562 176.600 -0.092 0.000 1.049 200 E CA 0.383 56.732 56.400 -0.086 0.000 0.870 200 E CB 0.325 30.008 29.700 -0.030 0.000 0.944 200 E HN 0.497 nan 8.360 nan 0.000 0.492 201 G N 2.442 111.166 108.800 -0.127 0.000 2.295 201 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 201 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 201 G C 0.133 174.983 174.900 -0.084 0.000 1.055 201 G CA 0.035 45.070 45.100 -0.108 0.000 0.922 201 G HN 0.223 nan 8.290 nan 0.000 0.503 202 I N 1.357 121.876 120.570 -0.086 0.000 2.529 202 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 202 I C 1.507 177.552 176.117 -0.120 0.000 1.082 202 I CA 0.098 61.350 61.300 -0.080 0.000 1.406 202 I CB 1.026 38.988 38.000 -0.063 0.000 1.405 202 I HN 0.455 nan 8.210 nan 0.000 0.548 203 S N 3.197 118.837 115.700 -0.101 0.000 2.589 203 S HA 0.055 4.525 4.470 -0.000 0.000 0.265 203 S C 0.635 175.122 174.600 -0.189 0.000 1.342 203 S CA -0.616 57.512 58.200 -0.119 0.000 1.005 203 S CB 0.998 64.157 63.200 -0.069 0.000 0.909 203 S HN 0.582 nan 8.310 nan 0.000 0.555 204 D N 1.106 121.377 120.400 -0.216 0.000 2.218 204 D HA -0.045 4.594 4.640 -0.000 0.000 0.204 204 D C 1.684 177.925 176.300 -0.098 0.000 0.976 204 D CA 1.423 55.256 54.000 -0.278 0.000 0.853 204 D CB -0.232 40.510 40.800 -0.096 0.000 0.939 204 D HN 0.701 nan 8.370 nan 0.000 0.481 205 E N 0.349 120.518 120.200 -0.052 0.000 2.051 205 E HA -0.058 4.292 4.350 -0.000 0.000 0.189 205 E C 1.546 178.141 176.600 -0.009 0.000 0.979 205 E CA 0.763 57.157 56.400 -0.010 0.000 0.803 205 E CB -0.111 29.587 29.700 -0.004 0.000 0.761 205 E HN 0.193 nan 8.360 nan 0.000 0.451 206 D N 0.118 120.503 120.400 -0.025 0.000 2.224 206 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 206 D C 1.756 178.056 176.300 0.000 0.000 0.965 206 D CA 0.384 54.379 54.000 -0.009 0.000 0.852 206 D CB -0.022 40.770 40.800 -0.014 0.000 0.947 206 D HN 0.098 nan 8.370 nan 0.000 0.494 207 I N 1.170 121.723 120.570 -0.029 0.000 2.567 207 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 207 I C 1.983 178.126 176.117 0.043 0.000 1.184 207 I CA 0.647 61.942 61.300 -0.010 0.000 1.451 207 I CB -0.119 37.837 38.000 -0.072 0.000 1.089 207 I HN -0.071 nan 8.210 nan 0.000 0.441 208 I N 0.618 121.218 120.570 0.050 0.000 2.454 208 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 208 I C 1.377 177.538 176.117 0.073 0.000 1.156 208 I CA 0.912 62.257 61.300 0.075 0.000 1.433 208 I CB -0.579 37.462 38.000 0.068 0.000 1.082 208 I HN 0.282 nan 8.210 nan 0.000 0.432 209 N N 0.658 119.396 118.700 0.063 0.000 2.398 209 N HA 0.104 4.844 4.740 -0.000 0.000 0.188 209 N C 0.297 175.861 175.510 0.090 0.000 1.122 209 N CA 0.448 53.539 53.050 0.068 0.000 0.866 209 N CB 0.525 39.045 38.487 0.055 0.000 0.970 209 N HN 0.173 nan 8.380 nan 0.000 0.462 210 I N 1.604 122.234 120.570 0.099 0.000 2.312 210 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 210 I C 0.261 176.452 176.117 0.123 0.000 1.031 210 I CA 0.147 61.526 61.300 0.130 0.000 1.293 210 I CB 0.574 38.643 38.000 0.115 0.000 1.403 210 I HN -0.276 nan 8.210 nan 0.000 0.484 211 T N 7.650 122.287 114.554 0.139 0.000 2.848 211 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 211 T C -0.093 174.684 174.700 0.128 0.000 0.995 211 T CA -0.493 61.676 62.100 0.116 0.000 0.970 211 T CB 1.714 70.633 68.868 0.085 0.000 0.976 211 T HN 0.247 nan 8.240 nan 0.000 0.441 212 L N 5.542 126.835 121.223 0.116 0.000 2.322 212 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 212 L C -2.066 174.835 176.870 0.051 0.000 1.014 212 L CA -2.250 52.666 54.840 0.128 0.000 0.815 212 L CB 1.723 43.870 42.059 0.147 0.000 1.247 212 L HN 0.364 nan 8.230 nan 0.000 0.421 213 P HA 0.170 nan 4.420 nan 0.000 0.281 213 P C -0.560 176.741 177.300 0.001 0.000 1.249 213 P CA -0.414 62.662 63.100 -0.039 0.000 0.810 213 P CB 1.154 32.775 31.700 -0.131 0.000 1.008 214 T N -2.837 111.718 114.554 0.003 0.000 2.919 214 T HA 0.384 4.734 4.350 -0.000 0.000 0.302 214 T C 1.122 175.822 174.700 -0.001 0.000 1.031 214 T CA 0.310 62.413 62.100 0.006 0.000 1.127 214 T CB -0.441 68.432 68.868 0.009 0.000 0.952 214 T HN 0.826 nan 8.240 nan 0.000 0.540 215 G N 1.190 109.987 108.800 -0.004 0.000 2.305 215 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.287 215 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.287 215 G C -0.107 174.801 174.900 0.013 0.000 1.036 215 G CA 0.055 45.154 45.100 -0.003 0.000 0.887 215 G HN 1.162 nan 8.290 nan 0.000 0.505 216 V N 0.709 120.646 119.914 0.038 0.000 2.483 216 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 216 V C -1.975 174.190 176.094 0.118 0.000 1.027 216 V CA -1.853 60.494 62.300 0.079 0.000 0.855 216 V CB 2.358 34.232 31.823 0.084 0.000 0.995 216 V HN 0.125 nan 8.190 nan 0.000 0.424 217 P HA 0.282 nan 4.420 nan 0.000 0.268 217 P C -0.703 176.643 177.300 0.077 0.000 1.204 217 P CA 0.226 63.348 63.100 0.038 0.000 0.768 217 P CB 0.451 32.142 31.700 -0.014 0.000 0.842 218 I N 3.578 124.155 120.570 0.011 0.000 2.389 218 I HA 0.276 4.445 4.170 -0.000 0.000 0.288 218 I C -0.198 175.888 176.117 -0.052 0.000 0.999 218 I CA -1.076 60.190 61.300 -0.057 0.000 1.129 218 I CB 1.514 39.427 38.000 -0.144 0.000 1.288 218 I HN 0.160 nan 8.210 nan 0.000 0.444 219 L N 8.022 129.226 121.223 -0.030 0.000 2.276 219 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 219 L C -1.175 175.714 176.870 0.031 0.000 1.061 219 L CA 0.025 54.881 54.840 0.027 0.000 0.807 219 L CB 0.793 42.900 42.059 0.079 0.000 1.177 219 L HN 0.413 nan 8.230 nan 0.000 0.429 220 L N 5.332 126.594 121.223 0.065 0.000 2.349 220 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 220 L C -0.404 176.527 176.870 0.102 0.000 0.996 220 L CA -0.243 54.634 54.840 0.061 0.000 0.825 220 L CB 1.720 43.804 42.059 0.041 0.000 1.243 220 L HN 0.705 nan 8.230 nan 0.000 0.412 221 E N 4.905 125.154 120.200 0.081 0.000 2.134 221 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 221 E C -0.943 175.715 176.600 0.097 0.000 0.959 221 E CA -0.481 55.977 56.400 0.096 0.000 0.783 221 E CB 2.137 31.874 29.700 0.063 0.000 1.095 221 E HN 0.410 nan 8.360 nan 0.000 0.399 222 L N 2.387 123.704 121.223 0.156 0.000 2.333 222 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 222 L C 0.107 177.084 176.870 0.178 0.000 1.010 222 L CA -1.126 53.822 54.840 0.179 0.000 0.818 222 L CB 1.263 43.480 42.059 0.263 0.000 1.306 222 L HN 0.556 nan 8.230 nan 0.000 0.430 223 D N -0.897 119.587 120.400 0.141 0.000 2.539 223 D HA 0.111 4.751 4.640 -0.000 0.000 0.276 223 D C 0.576 176.982 176.300 0.177 0.000 1.206 223 D CA -0.552 53.499 54.000 0.084 0.000 1.081 223 D CB 0.470 41.296 40.800 0.043 0.000 1.142 223 D HN 0.524 nan 8.370 nan 0.000 0.595 224 E N -1.089 119.171 120.200 0.100 0.000 2.267 224 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 224 E C 0.609 177.330 176.600 0.201 0.000 0.998 224 E CA 0.788 57.296 56.400 0.179 0.000 0.830 224 E CB -0.214 29.531 29.700 0.075 0.000 0.751 224 E HN 0.326 nan 8.360 nan 0.000 0.491 225 N N 0.295 119.080 118.700 0.142 0.000 2.268 225 N HA 0.115 4.855 4.740 -0.000 0.000 0.204 225 N C 0.083 175.673 175.510 0.134 0.000 1.124 225 N CA 0.141 53.259 53.050 0.113 0.000 0.838 225 N CB 0.691 39.219 38.487 0.069 0.000 0.994 225 N HN 0.099 nan 8.380 nan 0.000 0.489 226 L N -0.130 121.207 121.223 0.190 0.000 3.865 226 L HA -0.285 4.054 4.340 -0.000 0.000 0.408 226 L C -0.261 176.691 176.870 0.138 0.000 1.209 226 L CA 0.761 55.732 54.840 0.219 0.000 0.940 226 L CB -1.359 40.866 42.059 0.276 0.000 1.971 226 L HN 0.167 nan 8.230 nan 0.000 0.899 227 R N 0.456 121.005 120.500 0.082 0.000 2.460 227 R HA 0.727 5.067 4.340 -0.000 0.000 0.303 227 R C 0.559 176.870 176.300 0.017 0.000 0.968 227 R CA 0.020 56.123 56.100 0.005 0.000 0.889 227 R CB 1.471 31.763 30.300 -0.013 0.000 1.123 227 R HN 0.222 nan 8.270 nan 0.000 0.455 228 A N 2.107 124.917 122.820 -0.017 0.000 2.546 228 A HA 0.057 4.377 4.320 -0.000 0.000 0.243 228 A C 1.343 178.926 177.584 -0.002 0.000 1.063 228 A CA -0.255 51.780 52.037 -0.003 0.000 0.757 228 A CB 0.215 19.201 19.000 -0.025 0.000 0.991 228 A HN 0.739 nan 8.150 nan 0.000 0.503 229 V N 1.171 121.090 119.914 0.009 0.000 3.406 229 V HA 0.510 4.629 4.120 -0.000 0.000 0.263 229 V C 0.853 176.941 176.094 -0.010 0.000 1.172 229 V CA 0.999 63.299 62.300 0.001 0.000 1.140 229 V CB -1.164 30.663 31.823 0.006 0.000 0.784 229 V HN 1.400 nan 8.190 nan 0.000 0.467 230 G N -0.311 108.480 108.800 -0.015 0.000 2.600 230 G HA2 0.597 4.556 3.960 -0.000 0.000 0.293 230 G HA3 0.597 4.556 3.960 -0.000 0.000 0.293 230 G C -3.454 171.417 174.900 -0.048 0.000 1.408 230 G CA -0.947 44.135 45.100 -0.030 0.000 0.782 230 G HN 0.099 nan 8.290 nan 0.000 0.482 231 P HA 0.178 nan 4.420 nan 0.000 0.272 231 P C 0.095 177.278 177.300 -0.195 0.000 1.223 231 P CA -0.257 62.748 63.100 -0.158 0.000 0.784 231 P CB 0.168 31.737 31.700 -0.218 0.000 0.923 232 H N 0.544 119.530 119.070 -0.140 0.000 2.929 232 H HA 0.065 4.620 4.556 -0.000 0.000 0.358 232 H C -0.397 174.771 175.328 -0.266 0.000 1.111 232 H CA -0.026 55.892 56.048 -0.216 0.000 1.409 232 H CB 0.476 30.051 29.762 -0.312 0.000 1.373 232 H HN 0.452 nan 8.280 nan 0.000 0.610 233 Q N 2.708 122.412 119.800 -0.159 0.000 2.327 233 Q HA 0.279 4.619 4.340 -0.000 0.000 0.270 233 Q C -1.437 174.495 176.000 -0.112 0.000 1.022 233 Q CA -0.732 54.991 55.803 -0.134 0.000 0.773 233 Q CB 0.905 29.627 28.738 -0.028 0.000 1.251 233 Q HN 0.528 nan 8.270 nan 0.000 0.457 234 F N 3.755 123.760 119.950 0.091 0.000 2.467 234 F HA 0.204 4.730 4.527 -0.000 0.000 0.362 234 F C 0.178 176.008 175.800 0.051 0.000 1.090 234 F CA -0.403 57.642 58.000 0.076 0.000 1.202 234 F CB 0.562 39.606 39.000 0.074 0.000 1.113 234 F HN 0.341 nan 8.300 nan 0.000 0.541 235 L N 4.445 125.789 121.223 0.202 0.000 2.283 235 L HA 0.645 4.985 4.340 -0.000 0.000 0.287 235 L C 0.607 177.549 176.870 0.121 0.000 1.073 235 L CA -0.095 54.825 54.840 0.133 0.000 0.822 235 L CB 0.066 42.178 42.059 0.089 0.000 1.186 235 L HN 0.938 nan 8.230 nan 0.000 0.436 236 G N 2.782 111.645 108.800 0.105 0.000 2.320 236 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.274 236 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.274 236 G C -1.652 173.288 174.900 0.067 0.000 1.324 236 G CA -0.887 44.259 45.100 0.077 0.000 0.957 236 G HN 0.525 nan 8.290 nan 0.000 0.481 237 D N 0.438 120.865 120.400 0.045 0.000 2.358 237 D HA 0.364 5.004 4.640 -0.000 0.000 0.258 237 D C 1.720 178.036 176.300 0.028 0.000 1.223 237 D CA -0.055 53.965 54.000 0.033 0.000 0.886 237 D CB 0.955 41.768 40.800 0.021 0.000 1.120 237 D HN 0.318 nan 8.370 nan 0.000 0.482 238 Q N 2.945 122.767 119.800 0.036 0.000 2.170 238 Q HA -0.170 4.169 4.340 -0.000 0.000 0.203 238 Q C 1.951 177.952 176.000 0.001 0.000 0.976 238 Q CA 1.902 57.724 55.803 0.031 0.000 0.858 238 Q CB -0.648 28.119 28.738 0.047 0.000 0.907 238 Q HN 0.830 nan 8.270 nan 0.000 0.433 239 E N 1.031 121.232 120.200 0.002 0.000 2.047 239 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 239 E C 2.058 178.646 176.600 -0.020 0.000 0.987 239 E CA 1.489 57.885 56.400 -0.007 0.000 0.799 239 E CB -0.753 28.947 29.700 -0.000 0.000 0.752 239 E HN 0.450 nan 8.360 nan 0.000 0.449 240 A N 0.329 123.138 122.820 -0.018 0.000 1.930 240 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 240 A C 2.492 180.044 177.584 -0.053 0.000 1.175 240 A CA 1.443 53.465 52.037 -0.026 0.000 0.627 240 A CB -0.353 18.639 19.000 -0.014 0.000 0.815 240 A HN 0.496 nan 8.150 nan 0.000 0.443 241 I N -0.664 119.864 120.570 -0.070 0.000 2.252 241 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 241 I C 2.616 178.618 176.117 -0.192 0.000 1.102 241 I CA 1.026 62.235 61.300 -0.151 0.000 1.385 241 I CB -0.299 37.595 38.000 -0.176 0.000 1.064 241 I HN 0.294 nan 8.210 nan 0.000 0.414 242 Q N 0.591 120.314 119.800 -0.128 0.000 2.170 242 Q HA -0.126 4.213 4.340 -0.000 0.000 0.203 242 Q C 2.418 178.371 176.000 -0.078 0.000 0.976 242 Q CA 1.712 57.453 55.803 -0.104 0.000 0.858 242 Q CB -0.389 28.319 28.738 -0.049 0.000 0.907 242 Q HN 0.566 nan 8.270 nan 0.000 0.433 243 A N 0.693 123.476 122.820 -0.062 0.000 1.930 243 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 243 A C 2.270 179.823 177.584 -0.052 0.000 1.175 243 A CA 1.645 53.655 52.037 -0.045 0.000 0.627 243 A CB -0.495 18.486 19.000 -0.032 0.000 0.815 243 A HN 0.343 nan 8.150 nan 0.000 0.443 244 A N -0.198 122.578 122.820 -0.072 0.000 1.969 244 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 244 A C 2.067 179.606 177.584 -0.076 0.000 1.169 244 A CA 1.324 53.319 52.037 -0.070 0.000 0.635 244 A CB -0.509 18.440 19.000 -0.085 0.000 0.810 244 A HN 0.489 nan 8.150 nan 0.000 0.445 245 I N -0.540 119.965 120.570 -0.108 0.000 2.252 245 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 245 I C 2.504 178.598 176.117 -0.038 0.000 1.102 245 I CA 1.704 62.951 61.300 -0.089 0.000 1.385 245 I CB -0.198 37.727 38.000 -0.127 0.000 1.064 245 I HN 0.376 nan 8.210 nan 0.000 0.414 246 K N 1.668 122.047 120.400 -0.036 0.000 2.097 246 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 246 K C 2.200 178.792 176.600 -0.014 0.000 1.049 246 K CA 1.545 57.822 56.287 -0.017 0.000 0.933 246 K CB -0.036 32.453 32.500 -0.018 0.000 0.717 246 K HN 0.117 nan 8.250 nan 0.000 0.442 247 K N 0.410 120.798 120.400 -0.020 0.000 2.063 247 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 247 K C 1.836 178.430 176.600 -0.010 0.000 1.048 247 K CA 1.553 57.830 56.287 -0.017 0.000 0.928 247 K CB 0.029 32.517 32.500 -0.021 0.000 0.713 247 K HN 0.023 nan 8.250 nan 0.000 0.442 248 V N 1.721 121.632 119.914 -0.005 0.000 2.358 248 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 248 V C 1.978 178.085 176.094 0.021 0.000 1.047 248 V CA 1.974 64.281 62.300 0.011 0.000 1.035 248 V CB -0.461 31.377 31.823 0.025 0.000 0.658 248 V HN 0.397 nan 8.190 nan 0.000 0.452 249 E N 0.038 120.251 120.200 0.021 0.000 2.077 249 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 249 E C 1.778 178.389 176.600 0.018 0.000 0.989 249 E CA 1.394 57.812 56.400 0.030 0.000 0.800 249 E CB -0.223 29.493 29.700 0.026 0.000 0.746 249 E HN 0.570 nan 8.360 nan 0.000 0.452 250 D N 0.703 121.106 120.400 0.005 0.000 2.378 250 D HA -0.101 4.539 4.640 -0.000 0.000 0.222 250 D C 1.579 177.872 176.300 -0.013 0.000 0.980 250 D CA 0.591 54.589 54.000 -0.003 0.000 0.907 250 D CB -0.079 40.716 40.800 -0.008 0.000 0.899 250 D HN 0.259 nan 8.370 nan 0.000 0.527 251 Q N -0.230 119.559 119.800 -0.017 0.000 2.226 251 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 251 Q C 1.739 177.711 176.000 -0.047 0.000 0.975 251 Q CA 1.129 56.905 55.803 -0.045 0.000 0.866 251 Q CB 0.033 28.733 28.738 -0.063 0.000 0.915 251 Q HN 0.202 nan 8.270 nan 0.000 0.440 252 G N 0.297 109.091 108.800 -0.010 0.000 3.434 252 G HA2 0.103 4.063 3.960 -0.000 0.000 0.258 252 G HA3 0.103 4.063 3.960 -0.000 0.000 0.258 252 G C -0.114 174.794 174.900 0.015 0.000 1.128 252 G CA -0.248 44.861 45.100 0.015 0.000 0.792 252 G HN -0.007 nan 8.290 nan 0.000 0.539 253 K N 0.423 120.823 120.400 -0.000 0.000 2.203 253 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 253 K C -0.417 176.178 176.600 -0.009 0.000 0.944 253 K CA -0.873 55.414 56.287 -0.002 0.000 0.829 253 K CB 2.952 35.451 32.500 -0.002 0.000 1.125 253 K HN -0.026 nan 8.250 nan 0.000 0.430 254 V N -0.874 119.035 119.914 -0.008 0.000 2.372 254 V HA 0.747 4.867 4.120 -0.000 0.000 0.261 254 V C -0.165 175.921 176.094 -0.013 0.000 1.055 254 V CA -0.202 62.090 62.300 -0.012 0.000 0.930 254 V CB -0.412 31.403 31.823 -0.012 0.000 1.031 254 V HN 0.942 nan 8.190 nan 0.000 0.479 255 K N 0.000 120.391 120.400 -0.016 0.000 2.780 255 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 255 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 255 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543