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 3q09_1_S DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.637 176.600 0.062 0.000 0.988 8 K CA 0.000 56.301 56.287 0.023 0.000 0.838 8 K CB 0.000 32.505 32.500 0.008 0.000 1.064 9 I N 3.021 123.640 120.570 0.081 0.000 2.497 9 I HA 0.264 4.434 4.170 0.000 0.000 0.284 9 I C -0.858 175.303 176.117 0.073 0.000 1.060 9 I CA -0.480 60.896 61.300 0.126 0.000 1.071 9 I CB 1.996 40.076 38.000 0.133 0.000 1.216 9 I HN 0.427 nan 8.210 nan 0.000 0.442 10 E N 5.308 125.554 120.200 0.078 0.000 2.171 10 E HA 0.362 4.712 4.350 0.000 0.000 0.271 10 E C 0.457 177.081 176.600 0.040 0.000 0.916 10 E CA -0.709 55.718 56.400 0.046 0.000 0.774 10 E CB 2.728 32.453 29.700 0.040 0.000 1.128 10 E HN 0.483 nan 8.360 nan 0.000 0.403 11 R N 2.575 123.086 120.500 0.019 0.000 2.091 11 R HA -0.139 4.201 4.340 0.000 0.000 0.238 11 R C 1.932 178.240 176.300 0.014 0.000 1.136 11 R CA 1.907 58.011 56.100 0.008 0.000 0.959 11 R CB -0.456 29.844 30.300 -0.000 0.000 0.856 11 R HN 0.738 nan 8.270 nan 0.000 0.437 12 G N -1.056 107.756 108.800 0.020 0.000 2.462 12 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 12 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 12 G C 1.137 176.055 174.900 0.029 0.000 1.121 12 G CA 1.352 46.466 45.100 0.023 0.000 0.758 12 G HN 0.377 nan 8.290 nan 0.000 0.559 13 T N 0.236 114.816 114.554 0.042 0.000 2.953 13 T HA 0.133 4.483 4.350 0.000 0.000 0.247 13 T C 2.263 177.004 174.700 0.069 0.000 1.029 13 T CA 0.341 62.478 62.100 0.063 0.000 1.144 13 T CB -0.023 68.895 68.868 0.084 0.000 0.870 13 T HN 0.176 nan 8.240 nan 0.000 0.446 14 I N 1.210 121.816 120.570 0.060 0.000 2.286 14 I HA -0.072 4.098 4.170 0.000 0.000 0.248 14 I C 1.678 177.751 176.117 -0.074 0.000 1.115 14 I CA 1.238 62.514 61.300 -0.040 0.000 1.392 14 I CB -0.010 37.909 38.000 -0.135 0.000 1.065 14 I HN 0.197 nan 8.210 nan 0.000 0.418 15 L N -0.505 120.697 121.223 -0.036 0.000 2.465 15 L HA -0.108 4.232 4.340 0.000 0.000 0.224 15 L C 2.105 178.957 176.870 -0.030 0.000 1.145 15 L CA 0.750 55.570 54.840 -0.033 0.000 0.834 15 L CB -0.615 41.438 42.059 -0.009 0.000 0.944 15 L HN 0.182 nan 8.230 nan 0.000 0.451 16 T N -1.715 112.831 114.554 -0.012 0.000 3.040 16 T HA 0.050 4.400 4.350 0.000 0.000 0.252 16 T C 0.914 175.610 174.700 -0.007 0.000 1.064 16 T CA 0.168 62.266 62.100 -0.003 0.000 1.110 16 T CB 0.236 69.113 68.868 0.015 0.000 0.921 16 T HN 0.253 nan 8.240 nan 0.000 0.480 17 Q N 1.940 121.740 119.800 -0.001 0.000 2.354 17 Q HA 0.246 4.587 4.340 0.000 0.000 0.244 17 Q C -2.198 173.789 176.000 -0.022 0.000 0.969 17 Q CA -1.937 53.873 55.803 0.013 0.000 0.885 17 Q CB 0.740 29.522 28.738 0.073 0.000 1.241 17 Q HN 0.243 nan 8.270 nan 0.000 0.461 18 P HA -0.043 nan 4.420 nan 0.000 0.282 18 P C 0.284 177.551 177.300 -0.056 0.000 1.286 18 P CA 0.316 63.394 63.100 -0.038 0.000 0.777 18 P CB 0.156 31.841 31.700 -0.025 0.000 1.184 19 G N -1.882 106.856 108.800 -0.104 0.000 2.200 19 G HA2 -0.224 3.736 3.960 0.000 0.000 0.268 19 G HA3 -0.224 3.736 3.960 0.000 0.000 0.268 19 G C 0.059 174.777 174.900 -0.303 0.000 0.986 19 G CA 0.355 45.346 45.100 -0.181 0.000 0.677 19 G HN 0.493 nan 8.290 nan 0.000 0.532 20 V N 0.977 120.742 119.914 -0.249 0.000 2.432 20 V HA 0.547 4.667 4.120 0.000 0.000 0.275 20 V C 0.393 176.388 176.094 -0.165 0.000 1.043 20 V CA -0.744 61.406 62.300 -0.250 0.000 0.925 20 V CB 0.892 32.582 31.823 -0.222 0.000 0.985 20 V HN 0.186 nan 8.190 nan 0.000 0.466 21 F N 3.084 123.057 119.950 0.039 0.000 2.445 21 F HA 0.544 5.071 4.527 0.000 0.000 0.359 21 F C 1.109 176.932 175.800 0.039 0.000 1.101 21 F CA -0.071 57.977 58.000 0.080 0.000 1.177 21 F CB 0.888 39.910 39.000 0.037 0.000 1.110 21 F HN 0.542 nan 8.300 nan 0.000 0.522 22 G N 2.726 111.646 108.800 0.200 0.000 2.343 22 G HA2 0.542 4.502 3.960 0.000 0.000 0.319 22 G HA3 0.542 4.502 3.960 0.000 0.000 0.319 22 G C -1.394 173.430 174.900 -0.127 0.000 1.126 22 G CA -0.560 44.398 45.100 -0.236 0.000 0.889 22 G HN 0.466 nan 8.290 nan 0.000 0.457 23 V N 2.913 122.679 119.914 -0.246 0.000 2.349 23 V HA 0.383 4.503 4.120 0.000 0.000 0.284 23 V C -0.888 175.091 176.094 -0.192 0.000 1.014 23 V CA -0.696 61.544 62.300 -0.099 0.000 0.826 23 V CB 0.560 32.365 31.823 -0.030 0.000 1.009 23 V HN 0.594 nan 8.190 nan 0.000 0.431 24 F N 2.459 122.417 119.950 0.014 0.000 2.404 24 F HA 0.639 5.167 4.527 0.000 0.000 0.354 24 F C 0.687 176.555 175.800 0.114 0.000 1.122 24 F CA -0.333 57.734 58.000 0.113 0.000 1.080 24 F CB 1.984 41.002 39.000 0.029 0.000 1.131 24 F HN 0.362 nan 8.300 nan 0.000 0.471 25 T N 3.903 118.680 114.554 0.373 0.000 2.965 25 T HA 0.422 4.773 4.350 0.000 0.000 0.306 25 T C -0.444 174.402 174.700 0.242 0.000 0.991 25 T CA -0.711 61.510 62.100 0.201 0.000 1.001 25 T CB 0.931 69.921 68.868 0.202 0.000 0.984 25 T HN 0.192 nan 8.240 nan 0.000 0.446 26 M N 3.592 123.201 119.600 0.014 0.000 2.144 26 M HA 0.577 5.057 4.480 0.000 0.000 0.356 26 M C -0.921 175.260 176.300 -0.198 0.000 1.217 26 M CA -0.704 54.618 55.300 0.038 0.000 1.087 26 M CB -0.066 32.541 32.600 0.012 0.000 1.609 26 M HN 0.489 nan 8.290 nan 0.000 0.467 27 F N 1.770 121.519 119.950 -0.335 0.000 2.522 27 F HA 0.596 5.123 4.527 0.000 0.000 0.324 27 F C 0.218 175.809 175.800 -0.349 0.000 1.077 27 F CA -0.793 56.938 58.000 -0.447 0.000 0.944 27 F CB 1.650 40.088 39.000 -0.937 0.000 1.175 27 F HN 0.336 nan 8.300 nan 0.000 0.468 28 K N 4.425 124.929 120.400 0.173 0.000 2.559 28 K HA 0.464 4.784 4.320 0.000 0.000 0.249 28 K C -1.090 175.633 176.600 0.206 0.000 0.958 28 K CA -0.506 55.868 56.287 0.144 0.000 0.901 28 K CB 0.929 33.437 32.500 0.014 0.000 1.124 28 K HN 0.652 nan 8.250 nan 0.000 0.437 29 L N 3.512 124.834 121.223 0.165 0.000 2.529 29 L HA 0.073 4.413 4.340 0.000 0.000 0.287 29 L C 0.776 177.725 176.870 0.132 0.000 1.241 29 L CA 0.477 55.347 54.840 0.050 0.000 0.857 29 L CB 0.172 42.129 42.059 -0.169 0.000 1.113 29 L HN 0.494 nan 8.230 nan 0.000 0.504 30 R N 2.729 123.325 120.500 0.160 0.000 2.598 30 R HA 0.243 4.583 4.340 0.000 0.000 0.279 30 R C -1.550 174.885 176.300 0.224 0.000 0.984 30 R CA -1.708 54.503 56.100 0.184 0.000 0.999 30 R CB 0.899 31.296 30.300 0.162 0.000 1.114 30 R HN 0.322 nan 8.270 nan 0.000 0.493 31 P HA -0.230 nan 4.420 nan 0.000 0.218 31 P C 0.181 177.567 177.300 0.144 0.000 1.152 31 P CA 1.493 64.681 63.100 0.147 0.000 0.857 31 P CB 0.120 31.883 31.700 0.104 0.000 0.787 32 D N -2.494 117.994 120.400 0.145 0.000 2.325 32 D HA -0.105 4.535 4.640 0.000 0.000 0.225 32 D C 1.566 177.967 176.300 0.167 0.000 1.096 32 D CA -0.251 53.819 54.000 0.117 0.000 0.844 32 D CB -1.402 39.450 40.800 0.087 0.000 0.925 32 D HN 0.396 nan 8.370 nan 0.000 0.513 33 W N 1.971 123.295 121.300 0.039 0.000 2.418 33 W HA -0.088 4.572 4.660 0.000 0.000 0.292 33 W C 0.579 177.113 176.519 0.024 0.000 1.213 33 W CA 0.423 57.789 57.345 0.035 0.000 1.283 33 W CB -0.161 29.333 29.460 0.057 0.000 1.119 33 W HN -0.115 nan 8.180 nan 0.000 0.542 34 N N 1.206 119.897 118.700 -0.014 0.000 2.513 34 N HA -0.149 4.591 4.740 0.000 0.000 0.187 34 N C 1.236 176.667 175.510 -0.133 0.000 1.056 34 N CA 1.275 54.252 53.050 -0.120 0.000 0.907 34 N CB -0.341 38.143 38.487 -0.005 0.000 0.954 34 N HN 0.378 nan 8.380 nan 0.000 0.445 35 K N 0.120 120.468 120.400 -0.086 0.000 2.358 35 K HA 0.170 4.490 4.320 0.000 0.000 0.197 35 K C -0.093 176.453 176.600 -0.091 0.000 1.025 35 K CA -0.060 56.188 56.287 -0.063 0.000 1.104 35 K CB 1.025 33.520 32.500 -0.010 0.000 0.855 35 K HN -0.093 nan 8.250 nan 0.000 0.531 36 V N 4.261 124.078 119.914 -0.161 0.000 2.521 36 V HA 0.062 4.183 4.120 0.000 0.000 0.286 36 V C -2.261 173.707 176.094 -0.209 0.000 1.034 36 V CA -1.611 60.580 62.300 -0.181 0.000 1.045 36 V CB 0.404 32.075 31.823 -0.253 0.000 0.974 36 V HN 0.080 nan 8.190 nan 0.000 0.480 37 P HA -0.025 nan 4.420 nan 0.000 0.260 37 P C -0.091 177.123 177.300 -0.143 0.000 1.185 37 P CA 0.129 63.159 63.100 -0.117 0.000 0.763 37 P CB 0.316 31.970 31.700 -0.077 0.000 0.776 38 V N 3.861 123.689 119.914 -0.142 0.000 2.500 38 V HA 0.129 4.250 4.120 0.000 0.000 0.267 38 V C 1.087 177.125 176.094 -0.094 0.000 0.977 38 V CA 2.134 64.354 62.300 -0.133 0.000 1.151 38 V CB -1.349 30.408 31.823 -0.110 0.000 1.013 38 V HN 0.883 nan 8.190 nan 0.000 0.467 39 A N 4.228 126.993 122.820 -0.092 0.000 2.552 39 A HA -0.034 4.286 4.320 0.000 0.000 0.217 39 A C 1.433 178.984 177.584 -0.055 0.000 2.789 39 A CA 0.467 52.467 52.037 -0.062 0.000 1.616 39 A CB -0.948 18.021 19.000 -0.051 0.000 0.181 39 A HN 0.651 nan 8.150 nan 0.000 0.542 40 E N -0.293 119.861 120.200 -0.076 0.000 2.399 40 E HA 0.188 4.538 4.350 0.000 0.000 0.205 40 E C 1.879 178.444 176.600 -0.058 0.000 0.906 40 E CA 0.126 56.492 56.400 -0.056 0.000 0.998 40 E CB 0.278 29.944 29.700 -0.056 0.000 1.002 40 E HN 0.546 nan 8.360 nan 0.000 0.501 41 R N 0.572 120.985 120.500 -0.145 0.000 2.090 41 R HA -0.002 4.339 4.340 0.000 0.000 0.228 41 R C 2.164 178.453 176.300 -0.019 0.000 1.110 41 R CA 0.984 56.986 56.100 -0.163 0.000 0.973 41 R CB 0.155 30.162 30.300 -0.488 0.000 0.869 41 R HN -0.084 nan 8.270 nan 0.000 0.440 42 K N -0.465 119.909 120.400 -0.044 0.000 2.097 42 K HA -0.012 4.309 4.320 0.000 0.000 0.205 42 K C 1.839 178.442 176.600 0.005 0.000 1.050 42 K CA 1.401 57.679 56.287 -0.016 0.000 0.938 42 K CB -0.327 32.155 32.500 -0.030 0.000 0.718 42 K HN 0.269 nan 8.250 nan 0.000 0.442 43 G N 0.504 109.306 108.800 0.002 0.000 3.061 43 G HA2 0.074 4.034 3.960 0.000 0.000 0.208 43 G HA3 0.074 4.034 3.960 0.000 0.000 0.208 43 G C 1.330 176.248 174.900 0.029 0.000 1.175 43 G CA 0.627 45.733 45.100 0.011 0.000 0.812 43 G HN 0.284 nan 8.290 nan 0.000 0.523 44 A N 0.680 123.532 122.820 0.052 0.000 1.935 44 A HA 0.480 4.801 4.320 0.000 0.000 0.214 44 A C 2.685 180.307 177.584 0.063 0.000 1.178 44 A CA 1.557 53.644 52.037 0.084 0.000 0.640 44 A CB -0.399 18.713 19.000 0.186 0.000 0.825 44 A HN 0.522 nan 8.150 nan 0.000 0.447 45 A N -0.017 122.831 122.820 0.046 0.000 1.902 45 A HA -0.139 4.181 4.320 0.000 0.000 0.217 45 A C 1.939 179.539 177.584 0.028 0.000 1.181 45 A CA 2.083 54.133 52.037 0.023 0.000 0.623 45 A CB -0.468 18.534 19.000 0.002 0.000 0.818 45 A HN 0.473 nan 8.150 nan 0.000 0.443 46 E N 0.173 120.388 120.200 0.026 0.000 2.118 46 E HA -0.218 4.132 4.350 0.000 0.000 0.195 46 E C 1.900 178.524 176.600 0.040 0.000 0.992 46 E CA 1.718 58.134 56.400 0.027 0.000 0.804 46 E CB -0.267 29.444 29.700 0.019 0.000 0.741 46 E HN 0.729 nan 8.360 nan 0.000 0.458 47 E N -0.763 119.464 120.200 0.045 0.000 2.051 47 E HA -0.160 4.190 4.350 0.000 0.000 0.192 47 E C 1.929 178.578 176.600 0.082 0.000 0.991 47 E CA 1.561 57.992 56.400 0.051 0.000 0.799 47 E CB 0.041 29.764 29.700 0.038 0.000 0.748 47 E HN 0.188 nan 8.360 nan 0.000 0.449 48 V N 1.244 121.222 119.914 0.107 0.000 2.427 48 V HA -0.191 3.929 4.120 0.000 0.000 0.248 48 V C 2.447 178.633 176.094 0.155 0.000 1.051 48 V CA 1.740 64.143 62.300 0.172 0.000 1.048 48 V CB -0.457 31.488 31.823 0.204 0.000 0.666 48 V HN 0.239 nan 8.190 nan 0.000 0.456 49 K N -0.018 120.439 120.400 0.095 0.000 2.211 49 K HA -0.152 4.168 4.320 0.000 0.000 0.203 49 K C 2.208 178.855 176.600 0.079 0.000 1.050 49 K CA 1.138 57.468 56.287 0.072 0.000 0.945 49 K CB -0.004 32.519 32.500 0.038 0.000 0.732 49 K HN 0.371 nan 8.250 nan 0.000 0.451 50 K N 0.367 120.816 120.400 0.082 0.000 2.116 50 K HA -0.083 4.237 4.320 0.000 0.000 0.203 50 K C 2.037 178.710 176.600 0.121 0.000 1.052 50 K CA 0.422 56.757 56.287 0.080 0.000 0.952 50 K CB -0.033 32.502 32.500 0.059 0.000 0.729 50 K HN 0.048 nan 8.250 nan 0.000 0.446 51 L N 1.726 123.048 121.223 0.165 0.000 2.131 51 L HA -0.121 4.219 4.340 0.000 0.000 0.210 51 L C 1.853 178.961 176.870 0.397 0.000 1.092 51 L CA 1.354 56.353 54.840 0.265 0.000 0.759 51 L CB -0.145 42.045 42.059 0.218 0.000 0.903 51 L HN 0.111 nan 8.230 nan 0.000 0.435 52 I N -0.943 119.802 120.570 0.291 0.000 2.202 52 I HA -0.256 3.914 4.170 0.000 0.000 0.242 52 I C 2.272 178.466 176.117 0.129 0.000 1.091 52 I CA 1.329 62.747 61.300 0.196 0.000 1.368 52 I CB -0.497 37.565 38.000 0.103 0.000 1.058 52 I HN 0.283 nan 8.210 nan 0.000 0.410 53 E N 1.101 121.362 120.200 0.101 0.000 2.077 53 E HA -0.255 4.095 4.350 0.000 0.000 0.193 53 E C 2.139 178.772 176.600 0.055 0.000 0.989 53 E CA 0.992 57.429 56.400 0.062 0.000 0.800 53 E CB -0.126 29.600 29.700 0.044 0.000 0.746 53 E HN 0.338 nan 8.360 nan 0.000 0.452 54 K N 0.399 120.843 120.400 0.073 0.000 2.160 54 K HA -0.198 4.122 4.320 0.000 0.000 0.206 54 K C 1.013 177.549 176.600 -0.107 0.000 1.047 54 K CA 1.446 57.727 56.287 -0.010 0.000 0.930 54 K CB -0.031 32.476 32.500 0.012 0.000 0.720 54 K HN 0.240 nan 8.250 nan 0.000 0.450 55 H N -0.657 118.458 119.070 0.075 0.000 2.549 55 H HA 0.189 4.745 4.556 0.000 0.000 0.279 55 H C 0.959 176.285 175.328 -0.004 0.000 1.018 55 H CA -0.162 55.917 56.048 0.053 0.000 1.175 55 H CB 0.615 30.444 29.762 0.111 0.000 1.485 55 H HN 0.114 nan 8.280 nan 0.000 0.543 56 K N 0.439 120.879 120.400 0.067 0.000 2.159 56 K HA -0.260 4.060 4.320 0.000 0.000 0.217 56 K C 0.490 177.111 176.600 0.035 0.000 1.048 56 K CA 2.156 58.461 56.287 0.030 0.000 0.941 56 K CB -0.013 32.498 32.500 0.018 0.000 0.738 56 K HN 0.390 nan 8.250 nan 0.000 0.469 57 D N -1.104 119.322 120.400 0.044 0.000 2.349 57 D HA 0.024 4.664 4.640 0.000 0.000 0.214 57 D C 1.102 177.450 176.300 0.081 0.000 1.063 57 D CA 0.325 54.355 54.000 0.050 0.000 0.847 57 D CB 0.161 40.978 40.800 0.028 0.000 0.933 57 D HN 0.193 nan 8.370 nan 0.000 0.513 58 N N -0.035 118.728 118.700 0.105 0.000 2.499 58 N HA 0.039 4.780 4.740 0.000 0.000 0.182 58 N C 0.633 176.193 175.510 0.084 0.000 1.034 58 N CA 0.519 53.650 53.050 0.136 0.000 0.882 58 N CB 1.601 40.246 38.487 0.263 0.000 1.125 58 N HN 0.100 nan 8.380 nan 0.000 0.436 59 V N -1.549 118.361 119.914 -0.006 0.000 3.188 59 V HA 0.589 4.710 4.120 0.000 0.000 0.305 59 V C -1.232 174.753 176.094 -0.180 0.000 1.232 59 V CA -1.252 60.972 62.300 -0.126 0.000 1.043 59 V CB 2.458 34.105 31.823 -0.293 0.000 1.068 59 V HN -0.096 nan 8.190 nan 0.000 0.439 60 L N 1.776 122.880 121.223 -0.199 0.000 2.313 60 L HA 0.864 5.204 4.340 0.000 0.000 0.283 60 L C -0.654 176.065 176.870 -0.252 0.000 1.013 60 L CA -0.184 54.541 54.840 -0.191 0.000 0.816 60 L CB 1.645 43.630 42.059 -0.124 0.000 1.236 60 L HN 0.696 nan 8.230 nan 0.000 0.419 61 V N 3.922 123.682 119.914 -0.257 0.000 2.667 61 V HA 0.654 4.774 4.120 0.000 0.000 0.308 61 V C -0.774 175.222 176.094 -0.162 0.000 1.048 61 V CA -0.623 61.541 62.300 -0.226 0.000 0.928 61 V CB 1.894 33.559 31.823 -0.263 0.000 1.004 61 V HN 0.746 nan 8.190 nan 0.000 0.444 62 D N 2.182 122.475 120.400 -0.179 0.000 2.661 62 D HA 0.659 5.299 4.640 0.000 0.000 0.228 62 D C -1.554 174.331 176.300 -0.692 0.000 1.183 62 D CA -0.365 53.397 54.000 -0.396 0.000 0.844 62 D CB 2.887 43.514 40.800 -0.288 0.000 1.555 62 D HN 0.261 nan 8.370 nan 0.000 0.453 63 L N 1.564 122.127 121.223 -1.101 0.000 2.455 63 L HA 0.510 4.850 4.340 0.000 0.000 0.264 63 L C -1.856 174.272 176.870 -1.236 0.000 0.968 63 L CA -0.625 53.514 54.840 -1.168 0.000 0.827 63 L CB 1.505 43.052 42.059 -0.853 0.000 1.317 63 L HN 0.352 nan 8.230 nan 0.000 0.407 64 Y N 3.840 123.822 120.300 -0.531 0.000 2.492 64 Y HA 0.621 5.171 4.550 0.000 0.000 0.346 64 Y C -0.726 175.090 175.900 -0.141 0.000 0.997 64 Y CA -1.036 56.833 58.100 -0.385 0.000 1.025 64 Y CB 1.853 39.903 38.460 -0.683 0.000 1.263 64 Y HN 0.428 nan 8.280 nan 0.000 0.454 65 L N 2.667 124.010 121.223 0.200 0.000 2.276 65 L HA 0.544 4.884 4.340 0.000 0.000 0.286 65 L C 0.672 177.692 176.870 0.249 0.000 1.061 65 L CA 0.394 55.355 54.840 0.202 0.000 0.807 65 L CB 0.978 43.127 42.059 0.151 0.000 1.177 65 L HN 0.926 nan 8.230 nan 0.000 0.429 66 T N 0.461 115.166 114.554 0.251 0.000 3.087 66 T HA 0.213 4.563 4.350 0.000 0.000 0.283 66 T C 0.785 175.580 174.700 0.158 0.000 0.956 66 T CA -0.434 61.801 62.100 0.224 0.000 0.894 66 T CB -0.185 68.847 68.868 0.273 0.000 1.160 66 T HN 0.453 nan 8.240 nan 0.000 0.532 67 R N 1.338 121.934 120.500 0.160 0.000 2.502 67 R HA 0.404 4.744 4.340 0.000 0.000 0.292 67 R C 1.506 177.863 176.300 0.095 0.000 0.998 67 R CA 1.751 57.925 56.100 0.123 0.000 1.056 67 R CB -0.522 29.857 30.300 0.133 0.000 0.939 67 R HN 0.547 nan 8.270 nan 0.000 0.411 68 G N 3.261 112.103 108.800 0.070 0.000 2.195 68 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 68 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 68 G C 0.410 175.337 174.900 0.046 0.000 0.984 68 G CA 0.270 45.403 45.100 0.054 0.000 0.633 68 G HN 0.571 nan 8.290 nan 0.000 0.525 69 L N -0.745 120.510 121.223 0.054 0.000 2.781 69 L HA 0.437 4.777 4.340 0.000 0.000 0.245 69 L C 0.271 177.152 176.870 0.018 0.000 1.118 69 L CA 0.204 55.068 54.840 0.040 0.000 0.918 69 L CB 0.455 42.555 42.059 0.068 0.000 1.246 69 L HN 0.043 nan 8.230 nan 0.000 0.526 70 E N -0.569 119.642 120.200 0.018 0.000 2.290 70 E HA 0.261 4.611 4.350 0.000 0.000 0.274 70 E C 0.048 176.626 176.600 -0.037 0.000 0.889 70 E CA -0.103 56.291 56.400 -0.009 0.000 0.760 70 E CB 2.258 31.964 29.700 0.010 0.000 1.206 70 E HN -0.162 nan 8.360 nan 0.000 0.419 71 T N 1.243 115.758 114.554 -0.064 0.000 2.737 71 T HA -0.081 4.270 4.350 0.000 0.000 0.265 71 T C 0.833 175.424 174.700 -0.182 0.000 1.038 71 T CA 1.186 63.228 62.100 -0.097 0.000 1.144 71 T CB -0.047 68.769 68.868 -0.088 0.000 0.866 71 T HN 0.343 nan 8.240 nan 0.000 0.434 72 N N 1.553 120.132 118.700 -0.202 0.000 2.453 72 N HA 0.287 5.027 4.740 0.000 0.000 0.270 72 N C -0.838 174.516 175.510 -0.260 0.000 1.195 72 N CA -0.391 52.440 53.050 -0.364 0.000 0.902 72 N CB 0.460 38.789 38.487 -0.264 0.000 1.186 72 N HN 0.328 nan 8.380 nan 0.000 0.510 73 S N -1.913 113.692 115.700 -0.158 0.000 2.597 73 S HA 0.266 4.736 4.470 0.000 0.000 0.274 73 S C -0.940 173.676 174.600 0.027 0.000 1.132 73 S CA -0.895 57.271 58.200 -0.056 0.000 0.835 73 S CB 1.683 64.894 63.200 0.019 0.000 1.092 73 S HN -0.103 nan 8.310 nan 0.000 0.457 74 D N 0.188 120.640 120.400 0.086 0.000 2.449 74 D HA 0.347 4.987 4.640 0.000 0.000 0.210 74 D C -0.185 176.358 176.300 0.405 0.000 1.094 74 D CA 0.819 54.960 54.000 0.235 0.000 0.846 74 D CB 0.589 41.568 40.800 0.297 0.000 1.003 74 D HN 0.610 nan 8.370 nan 0.000 0.504 75 F N 0.362 120.427 119.950 0.191 0.000 2.689 75 F HA 0.376 4.904 4.527 0.000 0.000 0.314 75 F C -2.049 173.929 175.800 0.297 0.000 1.061 75 F CA -1.948 56.144 58.000 0.153 0.000 1.013 75 F CB -0.141 38.846 39.000 -0.022 0.000 1.256 75 F HN -0.228 nan 8.300 nan 0.000 0.480 76 F N 1.191 121.292 119.950 0.251 0.000 2.611 76 F HA 0.933 5.460 4.527 0.000 0.000 0.324 76 F C -1.969 173.956 175.800 0.209 0.000 1.061 76 F CA -2.095 56.065 58.000 0.266 0.000 0.954 76 F CB 1.549 40.714 39.000 0.275 0.000 1.301 76 F HN 0.433 nan 8.300 nan 0.000 0.482 77 F N 1.254 121.416 119.950 0.352 0.000 2.492 77 F HA 0.590 5.117 4.527 0.000 0.000 0.327 77 F C 0.055 175.930 175.800 0.125 0.000 1.079 77 F CA -0.746 57.306 58.000 0.086 0.000 0.967 77 F CB 1.977 41.005 39.000 0.047 0.000 1.169 77 F HN 0.582 nan 8.300 nan 0.000 0.472 78 R N 4.369 124.949 120.500 0.134 0.000 2.288 78 R HA 0.502 4.842 4.340 0.000 0.000 0.326 78 R C -1.574 174.574 176.300 -0.254 0.000 0.959 78 R CA -0.519 55.396 56.100 -0.309 0.000 0.834 78 R CB 0.379 30.464 30.300 -0.358 0.000 1.157 78 R HN 0.490 nan 8.270 nan 0.000 0.470 79 I N 3.716 124.106 120.570 -0.300 0.000 2.321 79 I HA 0.276 4.446 4.170 0.000 0.000 0.291 79 I C -0.517 175.453 176.117 -0.244 0.000 0.998 79 I CA -0.903 60.255 61.300 -0.237 0.000 1.227 79 I CB 1.159 39.061 38.000 -0.164 0.000 1.368 79 I HN 0.609 nan 8.210 nan 0.000 0.466 80 N N 4.479 123.062 118.700 -0.196 0.000 2.408 80 N HA 0.714 5.455 4.740 0.000 0.000 0.280 80 N C -0.564 174.876 175.510 -0.117 0.000 1.002 80 N CA -0.303 52.671 53.050 -0.128 0.000 0.907 80 N CB 2.181 40.599 38.487 -0.114 0.000 1.161 80 N HN 0.813 nan 8.380 nan 0.000 0.488 81 A N 1.190 123.984 122.820 -0.043 0.000 2.479 81 A HA 0.463 4.783 4.320 0.000 0.000 0.296 81 A C -0.886 176.718 177.584 0.033 0.000 1.121 81 A CA -0.510 51.529 52.037 0.004 0.000 0.743 81 A CB 0.560 19.596 19.000 0.060 0.000 1.323 81 A HN 0.751 nan 8.150 nan 0.000 0.415 82 Y N -0.118 120.280 120.300 0.163 0.000 2.466 82 Y HA 0.244 4.794 4.550 0.000 0.000 0.272 82 Y C 0.189 176.276 175.900 0.313 0.000 1.169 82 Y CA 0.837 59.054 58.100 0.196 0.000 1.285 82 Y CB 0.697 39.221 38.460 0.107 0.000 1.078 82 Y HN 0.613 nan 8.280 nan 0.000 0.523 83 D N -0.804 119.830 120.400 0.390 0.000 2.548 83 D HA 0.054 4.695 4.640 0.000 0.000 0.214 83 D C 0.133 176.406 176.300 -0.045 0.000 1.345 83 D CA -0.292 53.815 54.000 0.177 0.000 0.945 83 D CB 0.808 41.696 40.800 0.147 0.000 1.499 83 D HN 0.020 nan 8.370 nan 0.000 0.579 84 L N 4.267 125.241 121.223 -0.415 0.000 2.083 84 L HA 0.092 4.433 4.340 0.000 0.000 0.209 84 L C 2.110 178.858 176.870 -0.203 0.000 1.083 84 L CA 2.578 57.139 54.840 -0.464 0.000 0.752 84 L CB -0.503 41.065 42.059 -0.818 0.000 0.899 84 L HN 0.548 nan 8.230 nan 0.000 0.433 85 A N -0.536 122.195 122.820 -0.148 0.000 1.908 85 A HA -0.270 4.050 4.320 0.000 0.000 0.218 85 A C 2.330 179.900 177.584 -0.023 0.000 1.181 85 A CA 2.128 54.124 52.037 -0.068 0.000 0.627 85 A CB -0.538 18.438 19.000 -0.040 0.000 0.818 85 A HN 0.522 nan 8.150 nan 0.000 0.445 86 K N -0.527 119.874 120.400 0.002 0.000 2.211 86 K HA 0.039 4.360 4.320 0.000 0.000 0.203 86 K C 2.186 178.807 176.600 0.034 0.000 1.050 86 K CA 0.839 57.154 56.287 0.046 0.000 0.945 86 K CB -0.219 32.329 32.500 0.080 0.000 0.732 86 K HN 0.474 nan 8.250 nan 0.000 0.451 87 A N 1.255 124.074 122.820 -0.001 0.000 1.874 87 A HA -0.186 4.134 4.320 0.000 0.000 0.214 87 A C 2.134 179.729 177.584 0.018 0.000 1.189 87 A CA 1.061 53.098 52.037 -0.001 0.000 0.615 87 A CB -0.404 18.578 19.000 -0.031 0.000 0.830 87 A HN 0.287 nan 8.150 nan 0.000 0.443 88 Q N -0.499 119.292 119.800 -0.014 0.000 2.061 88 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 88 Q C 2.041 178.036 176.000 -0.009 0.000 0.984 88 Q CA 2.248 58.042 55.803 -0.014 0.000 0.846 88 Q CB -0.388 28.332 28.738 -0.031 0.000 0.902 88 Q HN 0.588 nan 8.270 nan 0.000 0.421 89 T N 0.854 115.411 114.554 0.004 0.000 2.597 89 T HA -0.238 4.112 4.350 0.000 0.000 0.267 89 T C 1.296 175.970 174.700 -0.044 0.000 1.053 89 T CA 1.734 63.840 62.100 0.010 0.000 1.165 89 T CB -0.661 68.246 68.868 0.065 0.000 0.863 89 T HN 0.397 nan 8.240 nan 0.000 0.427 90 F N 1.325 121.141 119.950 -0.222 0.000 2.091 90 F HA -0.167 4.360 4.527 0.000 0.000 0.299 90 F C 2.201 177.872 175.800 -0.215 0.000 1.103 90 F CA 1.395 59.181 58.000 -0.356 0.000 1.228 90 F CB -0.322 38.445 39.000 -0.388 0.000 0.984 90 F HN 0.038 nan 8.300 nan 0.000 0.477 91 M N -0.326 119.179 119.600 -0.158 0.000 2.175 91 M HA -0.119 4.361 4.480 0.000 0.000 0.264 91 M C 2.311 178.550 176.300 -0.102 0.000 1.063 91 M CA 1.366 56.572 55.300 -0.156 0.000 1.119 91 M CB -1.333 31.267 32.600 0.000 0.000 1.377 91 M HN 0.139 nan 8.290 nan 0.000 0.415 92 R N 0.364 120.809 120.500 -0.092 0.000 2.096 92 R HA -0.132 4.209 4.340 0.000 0.000 0.235 92 R C 1.990 178.222 176.300 -0.113 0.000 1.127 92 R CA 1.504 57.564 56.100 -0.067 0.000 0.968 92 R CB 0.048 30.320 30.300 -0.047 0.000 0.861 92 R HN 0.423 nan 8.270 nan 0.000 0.440 93 E N -0.856 119.236 120.200 -0.180 0.000 2.072 93 E HA -0.174 4.176 4.350 0.000 0.000 0.190 93 E C 1.568 178.022 176.600 -0.244 0.000 0.982 93 E CA 1.026 57.313 56.400 -0.188 0.000 0.803 93 E CB -0.138 29.463 29.700 -0.166 0.000 0.755 93 E HN 0.296 nan 8.360 nan 0.000 0.453 94 F N 1.797 121.427 119.950 -0.533 0.000 2.161 94 F HA -0.144 4.383 4.527 0.000 0.000 0.300 94 F C 1.891 177.526 175.800 -0.276 0.000 1.089 94 F CA 1.379 59.084 58.000 -0.491 0.000 1.282 94 F CB 0.102 38.659 39.000 -0.740 0.000 1.010 94 F HN -0.218 nan 8.300 nan 0.000 0.485 95 R N -0.452 119.827 120.500 -0.368 0.000 2.316 95 R HA -0.002 4.338 4.340 0.000 0.000 0.202 95 R C 1.955 178.087 176.300 -0.279 0.000 1.029 95 R CA 0.858 56.750 56.100 -0.348 0.000 1.018 95 R CB -0.263 30.004 30.300 -0.054 0.000 0.888 95 R HN 0.205 nan 8.270 nan 0.000 0.471 96 S N -0.464 115.088 115.700 -0.247 0.000 2.528 96 S HA 0.002 4.473 4.470 0.000 0.000 0.219 96 S C 0.850 175.333 174.600 -0.195 0.000 0.985 96 S CA 0.191 58.287 58.200 -0.173 0.000 0.914 96 S CB 0.382 63.514 63.200 -0.112 0.000 0.776 96 S HN 0.219 nan 8.310 nan 0.000 0.526 97 T N 1.890 116.257 114.554 -0.311 0.000 2.795 97 T HA 0.034 4.384 4.350 0.000 0.000 0.314 97 T C 1.565 176.132 174.700 -0.220 0.000 1.069 97 T CA 0.461 62.399 62.100 -0.271 0.000 1.071 97 T CB 0.627 69.277 68.868 -0.364 0.000 0.988 97 T HN 0.229 nan 8.240 nan 0.000 0.543 98 T N 2.385 116.881 114.554 -0.097 0.000 2.622 98 T HA -0.139 4.211 4.350 0.000 0.000 0.266 98 T C 2.136 176.848 174.700 0.018 0.000 1.047 98 T CA 1.891 63.999 62.100 0.014 0.000 1.159 98 T CB -0.442 68.489 68.868 0.104 0.000 0.863 98 T HN 0.585 nan 8.240 nan 0.000 0.422 99 V N 1.487 121.347 119.914 -0.090 0.000 2.407 99 V HA -0.049 4.071 4.120 0.000 0.000 0.248 99 V C 2.868 178.679 176.094 -0.473 0.000 1.055 99 V CA 1.730 63.778 62.300 -0.421 0.000 1.049 99 V CB -1.822 29.711 31.823 -0.484 0.000 0.662 99 V HN 0.555 nan 8.190 nan 0.000 0.455 100 G N 0.067 108.453 108.800 -0.691 0.000 2.469 100 G HA2 -0.286 3.675 3.960 0.000 0.000 0.219 100 G HA3 -0.286 3.675 3.960 0.000 0.000 0.219 100 G C 1.671 176.373 174.900 -0.330 0.000 1.150 100 G CA 1.143 45.755 45.100 -0.814 0.000 0.763 100 G HN 0.505 nan 8.290 nan 0.000 0.561 101 K N 0.276 120.548 120.400 -0.213 0.000 2.063 101 K HA -0.090 4.230 4.320 0.000 0.000 0.208 101 K C 1.373 177.971 176.600 -0.002 0.000 1.048 101 K CA 1.408 57.651 56.287 -0.074 0.000 0.928 101 K CB -0.116 32.367 32.500 -0.028 0.000 0.713 101 K HN 0.289 nan 8.250 nan 0.000 0.442 102 N N -0.304 118.405 118.700 0.015 0.000 2.295 102 N HA 0.122 4.862 4.740 0.000 0.000 0.221 102 N C -0.957 174.561 175.510 0.013 0.000 1.129 102 N CA -0.136 52.971 53.050 0.095 0.000 0.836 102 N CB 1.292 39.991 38.487 0.353 0.000 1.040 102 N HN 0.079 nan 8.380 nan 0.000 0.494 103 A N -0.098 122.733 122.820 0.019 0.000 2.386 103 A HA 0.582 4.902 4.320 0.000 0.000 0.311 103 A C -1.196 176.535 177.584 0.246 0.000 1.068 103 A CA -0.785 51.339 52.037 0.145 0.000 0.743 103 A CB 1.375 20.513 19.000 0.231 0.000 1.258 103 A HN -0.016 nan 8.150 nan 0.000 0.429 104 D N 0.777 121.343 120.400 0.276 0.000 2.181 104 D HA 0.451 5.092 4.640 0.000 0.000 0.248 104 D C -0.223 176.187 176.300 0.182 0.000 1.020 104 D CA -0.143 53.975 54.000 0.196 0.000 0.891 104 D CB 1.875 42.733 40.800 0.096 0.000 1.187 104 D HN 0.192 nan 8.370 nan 0.000 0.443 105 V N 2.646 122.513 119.914 -0.078 0.000 2.455 105 V HA 0.095 4.215 4.120 0.000 0.000 0.273 105 V C 0.554 176.467 176.094 -0.302 0.000 1.045 105 V CA 0.151 62.215 62.300 -0.395 0.000 0.976 105 V CB 0.410 31.994 31.823 -0.398 0.000 0.993 105 V HN 0.531 nan 8.190 nan 0.000 0.475 106 F N 1.072 120.866 119.950 -0.260 0.000 2.680 106 F HA 0.363 4.890 4.527 0.000 0.000 0.290 106 F C 1.219 176.938 175.800 -0.135 0.000 1.114 106 F CA 0.228 58.141 58.000 -0.146 0.000 1.333 106 F CB 0.896 39.837 39.000 -0.100 0.000 1.091 106 F HN 0.386 nan 8.300 nan 0.000 0.606 107 E N -0.155 120.035 120.200 -0.017 0.000 2.331 107 E HA 0.385 4.735 4.350 0.000 0.000 0.275 107 E C -1.234 175.322 176.600 -0.073 0.000 0.895 107 E CA -0.218 56.160 56.400 -0.037 0.000 0.753 107 E CB 2.466 32.155 29.700 -0.018 0.000 1.216 107 E HN -0.201 nan 8.360 nan 0.000 0.434 108 T N 2.710 117.237 114.554 -0.045 0.000 2.928 108 T HA 0.564 4.915 4.350 0.000 0.000 0.296 108 T C -0.439 174.276 174.700 0.024 0.000 1.000 108 T CA -0.513 61.579 62.100 -0.013 0.000 0.989 108 T CB 0.750 69.593 68.868 -0.041 0.000 1.005 108 T HN 0.197 nan 8.240 nan 0.000 0.442 109 L N 3.037 124.310 121.223 0.084 0.000 2.381 109 L HA 0.746 5.087 4.340 0.000 0.000 0.274 109 L C -0.754 176.198 176.870 0.137 0.000 0.988 109 L CA -1.099 53.792 54.840 0.084 0.000 0.824 109 L CB 2.033 44.112 42.059 0.034 0.000 1.263 109 L HN 0.355 nan 8.230 nan 0.000 0.410 110 V N 1.666 121.640 119.914 0.101 0.000 2.555 110 V HA 0.947 5.067 4.120 0.000 0.000 0.302 110 V C 0.290 176.481 176.094 0.162 0.000 1.038 110 V CA -0.389 61.986 62.300 0.124 0.000 0.887 110 V CB 1.690 33.563 31.823 0.085 0.000 0.991 110 V HN 0.902 nan 8.190 nan 0.000 0.434 111 G N 1.769 110.707 108.800 0.231 0.000 2.677 111 G HA2 0.628 4.589 3.960 0.000 0.000 0.291 111 G HA3 0.628 4.589 3.960 0.000 0.000 0.291 111 G C -2.109 173.035 174.900 0.406 0.000 1.435 111 G CA -0.531 44.750 45.100 0.301 0.000 0.826 111 G HN 0.693 nan 8.290 nan 0.000 0.491 112 V N -0.436 119.693 119.914 0.358 0.000 2.876 112 V HA 0.785 4.905 4.120 0.000 0.000 0.312 112 V C 0.060 176.275 176.094 0.201 0.000 1.085 112 V CA -0.444 61.943 62.300 0.146 0.000 0.945 112 V CB 2.351 34.067 31.823 -0.178 0.000 1.017 112 V HN 0.917 nan 8.190 nan 0.000 0.428 113 T N 5.923 120.506 114.554 0.048 0.000 2.910 113 T HA 0.496 4.846 4.350 0.000 0.000 0.293 113 T C -0.519 174.176 174.700 -0.009 0.000 1.015 113 T CA -0.240 61.863 62.100 0.005 0.000 1.094 113 T CB 0.611 69.416 68.868 -0.105 0.000 0.968 113 T HN 0.695 nan 8.240 nan 0.000 0.521 114 K N 2.153 122.570 120.400 0.028 0.000 2.480 114 K HA 0.529 4.849 4.320 0.000 0.000 0.258 114 K C -2.653 173.922 176.600 -0.042 0.000 0.990 114 K CA -1.953 54.286 56.287 -0.081 0.000 0.857 114 K CB 1.213 33.529 32.500 -0.307 0.000 1.384 114 K HN 0.302 nan 8.250 nan 0.000 0.446 115 P HA 0.077 nan 4.420 nan 0.000 0.271 115 P C -0.655 176.636 177.300 -0.014 0.000 1.244 115 P CA -0.339 62.743 63.100 -0.029 0.000 0.793 115 P CB 0.388 32.066 31.700 -0.037 0.000 0.984 116 L N 1.832 123.061 121.223 0.009 0.000 2.456 116 L HA 0.071 4.411 4.340 0.000 0.000 0.272 116 L C 1.562 178.429 176.870 -0.005 0.000 1.189 116 L CA 0.240 55.101 54.840 0.035 0.000 0.846 116 L CB 0.058 42.146 42.059 0.048 0.000 1.111 116 L HN 0.361 nan 8.230 nan 0.000 0.475 117 N N 0.545 119.246 118.700 0.002 0.000 2.454 117 N HA 0.028 4.768 4.740 0.000 0.000 0.177 117 N C 0.675 175.969 175.510 -0.360 0.000 1.049 117 N CA 0.842 53.775 53.050 -0.195 0.000 0.887 117 N CB 0.473 38.836 38.487 -0.207 0.000 1.095 117 N HN 0.568 nan 8.380 nan 0.000 0.446 118 Y N -0.542 119.790 120.300 0.053 0.000 2.912 118 Y HA 0.370 4.920 4.550 0.000 0.000 0.250 118 Y C 0.506 176.426 175.900 0.034 0.000 1.073 118 Y CA -0.318 57.807 58.100 0.042 0.000 1.275 118 Y CB 0.849 39.337 38.460 0.046 0.000 1.470 118 Y HN -0.179 nan 8.280 nan 0.000 0.447 119 I N 2.524 123.221 120.570 0.212 0.000 2.410 119 I HA 0.187 4.357 4.170 0.000 0.000 0.288 119 I C 0.331 176.503 176.117 0.090 0.000 1.106 119 I CA -0.211 61.169 61.300 0.133 0.000 1.389 119 I CB -1.591 36.482 38.000 0.122 0.000 1.561 119 I HN 0.105 nan 8.210 nan 0.000 0.605 120 S N 1.423 117.166 115.700 0.071 0.000 2.747 120 S HA 0.442 4.912 4.470 0.000 0.000 0.300 120 S C 1.062 175.684 174.600 0.037 0.000 1.121 120 S CA -0.728 57.499 58.200 0.045 0.000 0.995 120 S CB 2.450 65.666 63.200 0.025 0.000 1.113 120 S HN 0.357 nan 8.310 nan 0.000 0.547 121 K N -0.024 120.393 120.400 0.028 0.000 2.147 121 K HA -0.124 4.196 4.320 0.000 0.000 0.205 121 K C 0.812 177.424 176.600 0.020 0.000 1.049 121 K CA 1.759 58.060 56.287 0.024 0.000 0.936 121 K CB -0.226 32.285 32.500 0.019 0.000 0.722 121 K HN 0.601 nan 8.250 nan 0.000 0.446 122 D N -0.115 120.294 120.400 0.016 0.000 2.213 122 D HA -0.050 4.590 4.640 0.000 0.000 0.205 122 D C 1.462 177.771 176.300 0.015 0.000 0.961 122 D CA 1.070 55.077 54.000 0.012 0.000 0.853 122 D CB 0.283 41.085 40.800 0.004 0.000 0.967 122 D HN 0.189 nan 8.370 nan 0.000 0.496 123 K N -0.485 119.928 120.400 0.022 0.000 2.313 123 K HA 0.147 4.467 4.320 0.000 0.000 0.197 123 K C 0.602 177.229 176.600 0.044 0.000 1.061 123 K CA 0.200 56.504 56.287 0.030 0.000 0.980 123 K CB 0.740 33.257 32.500 0.030 0.000 0.888 123 K HN -0.193 nan 8.250 nan 0.000 0.502 124 S N 1.495 117.225 115.700 0.050 0.000 2.112 124 S HA 0.225 4.695 4.470 0.000 0.000 0.151 124 S C -2.195 172.431 174.600 0.044 0.000 1.723 124 S CA -1.674 56.558 58.200 0.054 0.000 1.263 124 S CB 0.663 63.908 63.200 0.074 0.000 1.194 124 S HN -0.060 nan 8.310 nan 0.000 0.419 125 P HA -0.051 nan 4.420 nan 0.000 0.215 125 P C 1.609 178.927 177.300 0.030 0.000 1.153 125 P CA 1.361 64.479 63.100 0.029 0.000 0.853 125 P CB -0.147 31.567 31.700 0.022 0.000 0.788 126 G N 0.153 108.971 108.800 0.030 0.000 2.414 126 G HA2 -0.168 3.793 3.960 0.000 0.000 0.215 126 G HA3 -0.168 3.793 3.960 0.000 0.000 0.215 126 G C 1.487 176.407 174.900 0.033 0.000 1.188 126 G CA 0.533 45.650 45.100 0.028 0.000 0.783 126 G HN 0.194 nan 8.290 nan 0.000 0.537 127 L N 0.976 122.224 121.223 0.041 0.000 2.291 127 L HA 0.067 4.407 4.340 0.000 0.000 0.214 127 L C 2.361 179.264 176.870 0.055 0.000 1.120 127 L CA 0.771 55.641 54.840 0.050 0.000 0.799 127 L CB -0.302 41.793 42.059 0.060 0.000 0.925 127 L HN 0.263 nan 8.230 nan 0.000 0.446 128 N N 0.323 119.054 118.700 0.051 0.000 2.409 128 N HA -0.091 4.649 4.740 0.000 0.000 0.179 128 N C 1.801 177.336 175.510 0.041 0.000 1.032 128 N CA 0.964 54.044 53.050 0.050 0.000 0.898 128 N CB 0.339 38.854 38.487 0.046 0.000 0.971 128 N HN 0.348 nan 8.380 nan 0.000 0.441 129 A N 0.230 123.071 122.820 0.036 0.000 1.968 129 A HA 0.114 4.434 4.320 0.000 0.000 0.217 129 A C 2.179 179.782 177.584 0.033 0.000 1.169 129 A CA 1.412 53.468 52.037 0.031 0.000 0.638 129 A CB -0.816 18.199 19.000 0.025 0.000 0.812 129 A HN 0.402 nan 8.150 nan 0.000 0.446 130 G N -0.604 108.217 108.800 0.036 0.000 2.494 130 G HA2 0.064 4.025 3.960 0.000 0.000 0.216 130 G HA3 0.064 4.025 3.960 0.000 0.000 0.216 130 G C 1.452 176.380 174.900 0.047 0.000 1.140 130 G CA 0.914 46.036 45.100 0.036 0.000 0.801 130 G HN 0.434 nan 8.290 nan 0.000 0.536 131 L N 1.484 122.739 121.223 0.055 0.000 2.023 131 L HA 0.081 4.421 4.340 0.000 0.000 0.205 131 L C 2.864 179.771 176.870 0.061 0.000 1.073 131 L CA 2.354 57.233 54.840 0.065 0.000 0.745 131 L CB -0.266 41.836 42.059 0.073 0.000 0.900 131 L HN 0.233 nan 8.230 nan 0.000 0.435 132 S N -1.845 113.885 115.700 0.051 0.000 2.593 132 S HA 0.033 4.503 4.470 0.000 0.000 0.217 132 S C 1.032 175.658 174.600 0.043 0.000 0.966 132 S CA 0.197 58.425 58.200 0.047 0.000 0.914 132 S CB -0.593 62.631 63.200 0.041 0.000 0.776 132 S HN 0.533 nan 8.310 nan 0.000 0.523 133 S N 0.418 116.143 115.700 0.042 0.000 2.384 133 S HA 0.789 5.259 4.470 0.000 0.000 0.227 133 S C -0.212 174.410 174.600 0.038 0.000 1.257 133 S CA -0.277 57.945 58.200 0.037 0.000 1.249 133 S CB 0.288 63.506 63.200 0.029 0.000 1.018 133 S HN 0.720 nan 8.310 nan 0.000 0.478 134 A N 0.896 123.745 122.820 0.048 0.000 2.498 134 A HA 0.912 5.232 4.320 0.000 0.000 0.298 134 A C -0.388 177.236 177.584 0.067 0.000 1.075 134 A CA -0.722 51.345 52.037 0.049 0.000 0.714 134 A CB 1.977 21.008 19.000 0.051 0.000 1.299 134 A HN 0.532 nan 8.150 nan 0.000 0.407 135 T N -0.181 114.414 114.554 0.067 0.000 2.956 135 T HA 0.476 4.826 4.350 0.000 0.000 0.312 135 T C -1.483 173.285 174.700 0.114 0.000 1.151 135 T CA -0.270 61.889 62.100 0.097 0.000 1.024 135 T CB 0.808 69.723 68.868 0.079 0.000 1.140 135 T HN 0.774 nan 8.240 nan 0.000 0.473 136 Y N 3.828 124.156 120.300 0.048 0.000 2.754 136 Y HA 0.407 4.957 4.550 0.000 0.000 0.349 136 Y C 0.416 176.340 175.900 0.040 0.000 1.179 136 Y CA 0.630 58.761 58.100 0.051 0.000 1.538 136 Y CB 0.071 38.565 38.460 0.057 0.000 1.200 136 Y HN 0.589 nan 8.280 nan 0.000 0.522 137 S N 3.805 119.349 115.700 -0.260 0.000 2.651 137 S HA 0.799 5.269 4.470 0.000 0.000 0.291 137 S C 0.023 174.408 174.600 -0.359 0.000 1.141 137 S CA -0.042 58.049 58.200 -0.182 0.000 1.027 137 S CB 1.299 64.428 63.200 -0.117 0.000 1.043 137 S HN 1.286 nan 8.310 nan 0.000 0.530 138 G N 2.440 111.178 108.800 -0.104 0.000 2.712 138 G HA2 -0.086 3.874 3.960 0.000 0.000 0.683 138 G HA3 -0.086 3.874 3.960 0.000 0.000 0.683 138 G C -3.256 171.732 174.900 0.146 0.000 1.320 138 G CA -1.239 43.832 45.100 -0.048 0.000 0.847 138 G HN 0.548 nan 8.290 nan 0.000 0.553 139 P HA 0.439 nan 4.420 nan 0.000 0.267 139 P C 0.577 178.022 177.300 0.242 0.000 1.200 139 P CA 0.721 63.912 63.100 0.151 0.000 0.772 139 P CB 0.250 31.999 31.700 0.082 0.000 0.855 140 A N 4.993 127.887 122.820 0.122 0.000 2.584 140 A HA 0.155 4.475 4.320 0.000 0.000 0.239 140 A C -1.659 175.922 177.584 -0.005 0.000 1.043 140 A CA -0.600 51.449 52.037 0.020 0.000 0.756 140 A CB -1.395 17.594 19.000 -0.019 0.000 0.963 140 A HN 0.432 nan 8.150 nan 0.000 0.511 141 P HA 0.197 nan 4.420 nan 0.000 0.276 141 P C 0.193 177.412 177.300 -0.136 0.000 1.243 141 P CA -0.095 62.980 63.100 -0.041 0.000 0.768 141 P CB 0.899 32.557 31.700 -0.071 0.000 0.856 142 R N 1.989 122.347 120.500 -0.236 0.000 2.127 142 R HA 0.058 4.398 4.340 0.000 0.000 0.217 142 R C 0.261 176.246 176.300 -0.525 0.000 1.074 142 R CA 0.998 56.807 56.100 -0.485 0.000 0.991 142 R CB -0.062 29.796 30.300 -0.736 0.000 0.895 142 R HN 0.502 nan 8.270 nan 0.000 0.450 143 Y N -1.037 119.210 120.300 -0.089 0.000 2.457 143 Y HA 0.468 5.018 4.550 0.000 0.000 0.333 143 Y C -0.117 175.685 175.900 -0.164 0.000 1.119 143 Y CA -1.118 56.915 58.100 -0.113 0.000 1.143 143 Y CB 1.549 39.935 38.460 -0.125 0.000 1.230 143 Y HN -0.351 nan 8.280 nan 0.000 0.469 144 V N 4.571 124.489 119.914 0.006 0.000 2.735 144 V HA 0.622 4.742 4.120 0.000 0.000 0.310 144 V C -1.354 174.648 176.094 -0.153 0.000 1.061 144 V CA -0.799 61.411 62.300 -0.150 0.000 0.913 144 V CB 1.587 33.267 31.823 -0.238 0.000 1.005 144 V HN 0.572 nan 8.190 nan 0.000 0.428 145 I N 6.676 127.098 120.570 -0.246 0.000 2.466 145 I HA 0.477 4.647 4.170 0.000 0.000 0.289 145 I C -0.514 175.553 176.117 -0.084 0.000 1.026 145 I CA -0.702 60.463 61.300 -0.225 0.000 1.078 145 I CB 1.643 39.364 38.000 -0.465 0.000 1.249 145 I HN 0.229 nan 8.210 nan 0.000 0.429 146 V N 7.357 127.185 119.914 -0.144 0.000 2.384 146 V HA 0.506 4.626 4.120 0.000 0.000 0.287 146 V C -0.020 175.978 176.094 -0.160 0.000 1.020 146 V CA -0.373 61.827 62.300 -0.167 0.000 0.850 146 V CB 2.228 33.835 31.823 -0.361 0.000 0.987 146 V HN 0.487 nan 8.190 nan 0.000 0.436 147 I N 7.637 128.160 120.570 -0.078 0.000 2.448 147 I HA 0.380 4.551 4.170 0.000 0.000 0.281 147 I C -2.562 173.515 176.117 -0.066 0.000 1.027 147 I CA -1.978 59.269 61.300 -0.089 0.000 1.111 147 I CB 2.449 40.385 38.000 -0.106 0.000 1.236 147 I HN 0.433 nan 8.210 nan 0.000 0.452 148 P HA 0.181 nan 4.420 nan 0.000 0.276 148 P C -0.809 176.529 177.300 0.062 0.000 1.230 148 P CA -0.192 62.899 63.100 -0.014 0.000 0.776 148 P CB 1.035 32.717 31.700 -0.031 0.000 0.888 149 V N 3.772 123.785 119.914 0.165 0.000 2.531 149 V HA 0.448 4.568 4.120 0.000 0.000 0.301 149 V C 0.044 176.305 176.094 0.278 0.000 1.034 149 V CA -0.532 61.927 62.300 0.264 0.000 0.865 149 V CB 1.673 33.713 31.823 0.362 0.000 0.995 149 V HN 0.447 nan 8.190 nan 0.000 0.424 150 K N 3.999 124.537 120.400 0.229 0.000 2.345 150 K HA 0.623 4.943 4.320 0.000 0.000 0.255 150 K C -0.825 175.920 176.600 0.242 0.000 0.934 150 K CA -0.740 55.664 56.287 0.194 0.000 0.801 150 K CB 1.718 34.299 32.500 0.135 0.000 1.137 150 K HN 0.640 nan 8.250 nan 0.000 0.424 151 K N 2.313 122.862 120.400 0.248 0.000 2.156 151 K HA 0.217 4.537 4.320 0.000 0.000 0.254 151 K C -0.144 176.604 176.600 0.247 0.000 0.950 151 K CA -1.096 55.248 56.287 0.095 0.000 0.849 151 K CB 1.052 33.299 32.500 -0.423 0.000 1.100 151 K HN 0.712 nan 8.250 nan 0.000 0.434 152 N N 0.520 119.344 118.700 0.207 0.000 2.379 152 N HA 0.098 4.838 4.740 0.000 0.000 0.260 152 N C 0.587 176.319 175.510 0.370 0.000 1.254 152 N CA -0.257 52.958 53.050 0.275 0.000 0.958 152 N CB 0.383 38.997 38.487 0.211 0.000 1.208 152 N HN 0.526 nan 8.380 nan 0.000 0.532 153 A N -0.418 122.600 122.820 0.330 0.000 2.019 153 A HA -0.147 4.173 4.320 0.000 0.000 0.219 153 A C 1.826 179.573 177.584 0.271 0.000 1.164 153 A CA 1.037 53.276 52.037 0.336 0.000 0.644 153 A CB -0.646 18.485 19.000 0.218 0.000 0.805 153 A HN 0.735 nan 8.150 nan 0.000 0.449 154 E N -0.797 119.550 120.200 0.244 0.000 2.077 154 E HA -0.200 4.150 4.350 0.000 0.000 0.193 154 E C 1.817 178.479 176.600 0.104 0.000 0.989 154 E CA 1.081 57.609 56.400 0.213 0.000 0.800 154 E CB -0.369 29.521 29.700 0.316 0.000 0.746 154 E HN 0.939 nan 8.360 nan 0.000 0.452 155 W N 0.307 121.503 121.300 -0.173 0.000 2.379 155 W HA -0.199 4.461 4.660 0.000 0.000 0.307 155 W C 1.445 177.723 176.519 -0.402 0.000 1.200 155 W CA 0.970 57.956 57.345 -0.599 0.000 1.297 155 W CB -0.809 28.174 29.460 -0.795 0.000 1.140 155 W HN 0.092 nan 8.180 nan 0.000 0.507 156 W N 0.869 122.201 121.300 0.054 0.000 2.465 156 W HA -0.133 4.527 4.660 0.000 0.000 0.268 156 W C 1.878 178.329 176.519 -0.113 0.000 1.242 156 W CA 1.006 58.341 57.345 -0.017 0.000 1.248 156 W CB -0.829 28.713 29.460 0.136 0.000 1.118 156 W HN -0.081 nan 8.180 nan 0.000 0.587 157 N N -0.413 118.342 118.700 0.091 0.000 2.412 157 N HA 0.062 4.802 4.740 0.000 0.000 0.184 157 N C 0.577 176.045 175.510 -0.070 0.000 1.101 157 N CA 0.318 53.388 53.050 0.034 0.000 0.881 157 N CB -0.052 38.473 38.487 0.063 0.000 0.969 157 N HN -0.029 nan 8.380 nan 0.000 0.459 158 M N 0.420 119.893 119.600 -0.212 0.000 2.226 158 M HA 0.073 4.553 4.480 0.000 0.000 0.324 158 M C 0.705 176.866 176.300 -0.233 0.000 1.112 158 M CA -0.247 54.886 55.300 -0.279 0.000 1.176 158 M CB 0.745 33.028 32.600 -0.529 0.000 1.430 158 M HN 0.109 nan 8.290 nan 0.000 0.462 159 S N 1.836 117.432 115.700 -0.174 0.000 2.584 159 S HA 0.190 4.661 4.470 0.000 0.000 0.270 159 S C -2.088 172.438 174.600 -0.123 0.000 1.346 159 S CA -1.170 56.961 58.200 -0.115 0.000 1.018 159 S CB 0.307 63.460 63.200 -0.079 0.000 0.899 159 S HN 0.452 nan 8.310 nan 0.000 0.542 160 P HA -0.142 nan 4.420 nan 0.000 0.216 160 P C 1.084 178.382 177.300 -0.002 0.000 1.157 160 P CA 1.564 64.650 63.100 -0.024 0.000 0.880 160 P CB -0.061 31.623 31.700 -0.026 0.000 0.791 161 E N -0.260 119.925 120.200 -0.025 0.000 2.051 161 E HA -0.187 4.163 4.350 0.000 0.000 0.192 161 E C 2.048 178.621 176.600 -0.046 0.000 0.991 161 E CA 1.198 57.588 56.400 -0.016 0.000 0.799 161 E CB -0.784 28.904 29.700 -0.020 0.000 0.748 161 E HN 0.389 nan 8.360 nan 0.000 0.449 162 E N 0.341 120.481 120.200 -0.100 0.000 2.077 162 E HA -0.152 4.198 4.350 0.000 0.000 0.193 162 E C 2.113 178.565 176.600 -0.247 0.000 0.989 162 E CA 0.889 57.198 56.400 -0.152 0.000 0.800 162 E CB 0.017 29.608 29.700 -0.181 0.000 0.746 162 E HN 0.133 nan 8.360 nan 0.000 0.452 163 R N 0.058 120.352 120.500 -0.343 0.000 2.115 163 R HA -0.097 4.243 4.340 0.000 0.000 0.226 163 R C 2.477 178.611 176.300 -0.277 0.000 1.100 163 R CA 0.659 56.417 56.100 -0.569 0.000 0.980 163 R CB -0.257 29.660 30.300 -0.639 0.000 0.875 163 R HN 0.150 nan 8.270 nan 0.000 0.445 164 L N 1.737 122.972 121.223 0.019 0.000 2.027 164 L HA -0.151 4.189 4.340 0.000 0.000 0.206 164 L C 2.275 179.152 176.870 0.011 0.000 1.074 164 L CA 1.880 56.807 54.840 0.144 0.000 0.745 164 L CB -0.496 41.699 42.059 0.227 0.000 0.898 164 L HN -0.043 nan 8.230 nan 0.000 0.433 165 K N -0.702 119.692 120.400 -0.010 0.000 2.074 165 K HA -0.235 4.085 4.320 0.000 0.000 0.209 165 K C 1.846 178.443 176.600 -0.005 0.000 1.048 165 K CA 1.868 58.151 56.287 -0.006 0.000 0.926 165 K CB -0.112 32.380 32.500 -0.013 0.000 0.713 165 K HN 0.419 nan 8.250 nan 0.000 0.444 166 E N 0.003 120.187 120.200 -0.027 0.000 2.208 166 E HA -0.107 4.243 4.350 0.000 0.000 0.193 166 E C 1.933 178.555 176.600 0.037 0.000 0.988 166 E CA 0.791 57.215 56.400 0.040 0.000 0.828 166 E CB -0.021 29.756 29.700 0.127 0.000 0.763 166 E HN 0.399 nan 8.360 nan 0.000 0.478 167 M N 0.116 119.669 119.600 -0.078 0.000 2.388 167 M HA 0.013 4.494 4.480 0.000 0.000 0.265 167 M C 1.782 178.093 176.300 0.017 0.000 1.088 167 M CA 0.838 56.062 55.300 -0.127 0.000 1.134 167 M CB -0.623 31.693 32.600 -0.474 0.000 1.384 167 M HN 0.073 nan 8.290 nan 0.000 0.447 168 E N -0.060 120.157 120.200 0.029 0.000 2.153 168 E HA -0.131 4.220 4.350 0.000 0.000 0.194 168 E C 2.119 178.760 176.600 0.068 0.000 0.988 168 E CA 0.965 57.401 56.400 0.060 0.000 0.811 168 E CB 0.099 29.828 29.700 0.049 0.000 0.746 168 E HN 0.217 nan 8.360 nan 0.000 0.466 169 V N 0.238 120.191 119.914 0.065 0.000 2.407 169 V HA -0.231 3.890 4.120 0.000 0.000 0.245 169 V C 2.138 178.281 176.094 0.082 0.000 1.041 169 V CA 2.039 64.376 62.300 0.062 0.000 1.040 169 V CB -0.486 31.367 31.823 0.050 0.000 0.671 169 V HN 0.363 nan 8.190 nan 0.000 0.455 170 H N 0.720 119.790 119.070 0.001 0.000 2.267 170 H HA -0.249 4.307 4.556 0.000 0.000 0.291 170 H C 2.261 177.602 175.328 0.021 0.000 1.094 170 H CA 2.726 58.776 56.048 0.003 0.000 1.227 170 H CB -0.252 29.496 29.762 -0.023 0.000 1.351 170 H HN 0.369 nan 8.280 nan 0.000 0.483 171 T N -0.524 114.162 114.554 0.219 0.000 2.951 171 T HA -0.112 4.238 4.350 0.000 0.000 0.268 171 T C 1.914 176.654 174.700 0.066 0.000 1.073 171 T CA 1.321 63.521 62.100 0.168 0.000 1.134 171 T CB -0.361 68.623 68.868 0.194 0.000 0.884 171 T HN 0.480 nan 8.240 nan 0.000 0.479 172 T N 2.615 117.199 114.554 0.049 0.000 2.607 172 T HA -0.090 4.260 4.350 0.000 0.000 0.267 172 T C -0.348 174.362 174.700 0.017 0.000 1.049 172 T CA 1.405 63.523 62.100 0.031 0.000 1.162 172 T CB -1.155 67.728 68.868 0.026 0.000 0.863 172 T HN 0.423 nan 8.240 nan 0.000 0.424 173 P HA 0.072 nan 4.420 nan 0.000 0.241 173 P C 1.148 178.492 177.300 0.074 0.000 1.191 173 P CA 0.960 64.073 63.100 0.022 0.000 0.771 173 P CB -0.284 31.427 31.700 0.018 0.000 0.929 174 T N -3.645 110.941 114.554 0.053 0.000 3.040 174 T HA 0.129 4.480 4.350 0.000 0.000 0.252 174 T C 1.937 176.723 174.700 0.143 0.000 1.064 174 T CA -0.073 62.098 62.100 0.118 0.000 1.110 174 T CB -0.957 67.887 68.868 -0.040 0.000 0.921 174 T HN -0.049 nan 8.240 nan 0.000 0.480 175 L N 1.430 122.702 121.223 0.082 0.000 2.021 175 L HA -0.183 4.157 4.340 0.000 0.000 0.215 175 L C 3.276 180.165 176.870 0.032 0.000 1.074 175 L CA 1.698 56.577 54.840 0.065 0.000 0.760 175 L CB -0.879 41.205 42.059 0.041 0.000 0.889 175 L HN 0.417 nan 8.230 nan 0.000 0.433 176 A N -0.944 121.855 122.820 -0.036 0.000 1.986 176 A HA -0.253 4.068 4.320 0.000 0.000 0.220 176 A C 1.833 179.311 177.584 -0.177 0.000 1.171 176 A CA 1.708 53.650 52.037 -0.158 0.000 0.640 176 A CB -0.794 18.023 19.000 -0.304 0.000 0.811 176 A HN 0.494 nan 8.150 nan 0.000 0.451 177 Y N -0.562 119.730 120.300 -0.013 0.000 2.490 177 Y HA 0.225 4.775 4.550 0.000 0.000 0.281 177 Y C 1.690 177.613 175.900 0.038 0.000 1.174 177 Y CA 0.103 58.200 58.100 -0.005 0.000 1.295 177 Y CB -0.157 38.284 38.460 -0.031 0.000 1.062 177 Y HN 0.189 nan 8.280 nan 0.000 0.522 178 L N -0.477 120.847 121.223 0.167 0.000 2.456 178 L HA -0.137 4.203 4.340 0.000 0.000 0.224 178 L C 2.207 179.139 176.870 0.103 0.000 1.148 178 L CA 0.726 55.664 54.840 0.164 0.000 0.825 178 L CB -0.545 41.598 42.059 0.139 0.000 0.937 178 L HN 0.245 nan 8.230 nan 0.000 0.450 179 V N -3.690 116.228 119.914 0.005 0.000 2.591 179 V HA -0.040 4.080 4.120 0.000 0.000 0.249 179 V C 1.865 177.786 176.094 -0.288 0.000 1.053 179 V CA 1.456 63.677 62.300 -0.132 0.000 1.068 179 V CB -0.463 31.291 31.823 -0.116 0.000 0.689 179 V HN 0.394 nan 8.190 nan 0.000 0.462 180 N N 0.501 119.152 118.700 -0.081 0.000 2.409 180 N HA 0.203 4.944 4.740 0.000 0.000 0.174 180 N C 0.244 175.850 175.510 0.160 0.000 1.037 180 N CA 0.796 53.834 53.050 -0.019 0.000 0.898 180 N CB 0.982 39.561 38.487 0.153 0.000 1.010 180 N HN 0.508 nan 8.380 nan 0.000 0.445 181 V N 0.675 120.760 119.914 0.285 0.000 2.841 181 V HA 0.356 4.477 4.120 0.000 0.000 0.310 181 V C -0.358 175.992 176.094 0.425 0.000 1.090 181 V CA -1.033 61.508 62.300 0.400 0.000 0.930 181 V CB 2.807 34.860 31.823 0.383 0.000 1.014 181 V HN -0.143 nan 8.190 nan 0.000 0.425 182 K N 2.971 123.583 120.400 0.353 0.000 2.118 182 K HA 0.785 5.105 4.320 0.000 0.000 0.254 182 K C -0.356 176.365 176.600 0.203 0.000 0.961 182 K CA -0.772 55.655 56.287 0.233 0.000 0.876 182 K CB 1.722 34.281 32.500 0.097 0.000 1.077 182 K HN 0.822 nan 8.250 nan 0.000 0.440 183 R N 0.702 121.271 120.500 0.114 0.000 2.888 183 R HA 0.608 4.948 4.340 0.000 0.000 0.266 183 R C -1.238 175.027 176.300 -0.058 0.000 1.020 183 R CA -1.226 54.818 56.100 -0.094 0.000 0.963 183 R CB 1.758 32.056 30.300 -0.004 0.000 1.197 183 R HN 0.416 nan 8.270 nan 0.000 0.481 184 K N 1.095 121.404 120.400 -0.151 0.000 2.546 184 K HA 0.395 4.715 4.320 0.000 0.000 0.264 184 K C -2.074 174.396 176.600 -0.216 0.000 0.937 184 K CA -0.906 55.311 56.287 -0.117 0.000 0.833 184 K CB 2.189 34.675 32.500 -0.024 0.000 1.378 184 K HN 0.485 nan 8.250 nan 0.000 0.432 185 L N 4.236 125.284 121.223 -0.292 0.000 2.319 185 L HA 0.504 4.844 4.340 0.000 0.000 0.281 185 L C -1.882 174.793 176.870 -0.325 0.000 1.005 185 L CA -0.190 54.500 54.840 -0.251 0.000 0.828 185 L CB 0.801 42.733 42.059 -0.212 0.000 1.227 185 L HN 0.566 nan 8.230 nan 0.000 0.415 186 Y N 3.226 123.527 120.300 0.002 0.000 2.342 186 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 186 Y C -0.277 175.677 175.900 0.091 0.000 1.067 186 Y CA -0.367 57.790 58.100 0.094 0.000 1.128 186 Y CB 1.229 39.779 38.460 0.151 0.000 1.200 186 Y HN 0.560 nan 8.280 nan 0.000 0.464 187 H N 0.128 119.403 119.070 0.342 0.000 2.488 187 H HA 0.393 4.949 4.556 0.000 0.000 0.322 187 H C 0.014 175.444 175.328 0.172 0.000 1.078 187 H CA -0.280 55.952 56.048 0.307 0.000 1.260 187 H CB 1.552 31.473 29.762 0.264 0.000 1.425 187 H HN 0.668 nan 8.280 nan 0.000 0.471 188 S N 0.741 116.527 115.700 0.143 0.000 2.628 188 S HA 0.019 4.489 4.470 0.000 0.000 0.246 188 S C 0.208 174.805 174.600 -0.003 0.000 1.062 188 S CA -0.289 57.956 58.200 0.076 0.000 1.028 188 S CB 0.510 63.740 63.200 0.050 0.000 0.985 188 S HN 0.654 nan 8.310 nan 0.000 0.551 189 T N 2.845 117.345 114.554 -0.090 0.000 2.656 189 T HA 0.268 4.618 4.350 0.000 0.000 0.258 189 T C 1.405 176.058 174.700 -0.079 0.000 1.020 189 T CA 1.250 63.268 62.100 -0.137 0.000 1.191 189 T CB -0.281 68.425 68.868 -0.269 0.000 1.004 189 T HN 0.662 nan 8.240 nan 0.000 0.498 190 G N 2.605 111.367 108.800 -0.063 0.000 2.212 190 G HA2 -0.286 3.674 3.960 0.000 0.000 0.266 190 G HA3 -0.286 3.674 3.960 0.000 0.000 0.266 190 G C 0.738 175.636 174.900 -0.003 0.000 0.978 190 G CA 0.450 45.528 45.100 -0.037 0.000 0.632 190 G HN 0.676 nan 8.290 nan 0.000 0.537 191 L N -1.009 120.225 121.223 0.018 0.000 2.470 191 L HA 0.493 4.833 4.340 0.000 0.000 0.219 191 L C 0.909 177.798 176.870 0.032 0.000 1.071 191 L CA 0.654 55.521 54.840 0.044 0.000 0.850 191 L CB 0.337 42.455 42.059 0.099 0.000 1.040 191 L HN 0.223 nan 8.230 nan 0.000 0.475 192 D N -2.163 118.250 120.400 0.022 0.000 2.713 192 D HA 0.135 4.776 4.640 0.000 0.000 0.306 192 D C -1.186 175.116 176.300 0.003 0.000 1.299 192 D CA -0.579 53.429 54.000 0.014 0.000 0.823 192 D CB 1.351 42.167 40.800 0.026 0.000 1.353 192 D HN -0.193 nan 8.370 nan 0.000 0.447 193 D N 0.782 121.183 120.400 0.002 0.000 2.885 193 D HA 0.210 4.850 4.640 0.000 0.000 0.234 193 D C -0.523 175.780 176.300 0.005 0.000 1.129 193 D CA 0.699 54.701 54.000 0.003 0.000 0.991 193 D CB -0.021 40.782 40.800 0.005 0.000 1.137 193 D HN 0.130 nan 8.370 nan 0.000 0.459 194 T N -0.943 113.607 114.554 -0.006 0.000 2.893 194 T HA 0.048 4.399 4.350 0.000 0.000 0.337 194 T C -0.025 174.625 174.700 -0.083 0.000 1.587 194 T CA -0.619 61.473 62.100 -0.012 0.000 1.066 194 T CB 1.629 70.499 68.868 0.004 0.000 1.414 194 T HN -0.236 nan 8.240 nan 0.000 0.488 195 D N 0.907 121.205 120.400 -0.171 0.000 2.162 195 D HA 0.235 4.875 4.640 0.000 0.000 0.203 195 D C 0.159 175.885 176.300 -0.957 0.000 0.967 195 D CA 1.423 55.093 54.000 -0.551 0.000 0.840 195 D CB 0.163 40.615 40.800 -0.580 0.000 0.972 195 D HN 0.429 nan 8.370 nan 0.000 0.482 196 F N -0.811 119.209 119.950 0.118 0.000 2.626 196 F HA 0.482 5.009 4.527 0.000 0.000 0.311 196 F C -0.451 175.360 175.800 0.018 0.000 1.088 196 F CA -1.097 56.931 58.000 0.047 0.000 0.949 196 F CB 1.503 40.496 39.000 -0.011 0.000 1.322 196 F HN -0.411 nan 8.300 nan 0.000 0.461 197 I N 1.392 122.087 120.570 0.208 0.000 2.389 197 I HA 0.439 4.609 4.170 0.000 0.000 0.288 197 I C -0.432 175.725 176.117 0.065 0.000 0.999 197 I CA -0.560 60.750 61.300 0.017 0.000 1.129 197 I CB 2.068 39.953 38.000 -0.192 0.000 1.288 197 I HN 0.690 nan 8.210 nan 0.000 0.444 198 T N 2.668 117.217 114.554 -0.008 0.000 2.859 198 T HA 0.551 4.901 4.350 0.000 0.000 0.281 198 T C -0.982 173.659 174.700 -0.098 0.000 1.005 198 T CA -0.657 61.414 62.100 -0.049 0.000 1.025 198 T CB 1.584 70.492 68.868 0.066 0.000 0.977 198 T HN 0.419 nan 8.240 nan 0.000 0.458 199 Y N 2.639 122.664 120.300 -0.458 0.000 2.406 199 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 199 Y C -2.204 173.354 175.900 -0.569 0.000 0.975 199 Y CA -2.030 55.915 58.100 -0.258 0.000 1.056 199 Y CB 1.440 39.965 38.460 0.107 0.000 1.210 199 Y HN 0.764 nan 8.280 nan 0.000 0.448 200 F N 3.305 122.877 119.950 -0.631 0.000 2.591 200 F HA 0.515 5.042 4.527 0.000 0.000 0.309 200 F C -0.793 174.618 175.800 -0.647 0.000 1.098 200 F CA -0.900 56.812 58.000 -0.481 0.000 0.937 200 F CB 2.337 41.201 39.000 -0.227 0.000 1.250 200 F HN 0.384 nan 8.300 nan 0.000 0.447 201 E N 0.981 121.058 120.200 -0.206 0.000 2.210 201 E HA 0.635 4.986 4.350 0.000 0.000 0.266 201 E C -1.024 175.588 176.600 0.021 0.000 0.883 201 E CA -0.848 55.462 56.400 -0.150 0.000 0.761 201 E CB 2.770 32.387 29.700 -0.138 0.000 1.156 201 E HN 0.519 nan 8.360 nan 0.000 0.412 202 T N 0.813 115.386 114.554 0.031 0.000 2.853 202 T HA 0.148 4.498 4.350 0.000 0.000 0.311 202 T C -0.722 174.088 174.700 0.184 0.000 1.307 202 T CA -0.453 61.740 62.100 0.154 0.000 1.019 202 T CB 1.707 70.648 68.868 0.122 0.000 1.264 202 T HN 0.453 nan 8.240 nan 0.000 0.497 203 D N 0.646 121.179 120.400 0.222 0.000 2.392 203 D HA 0.175 4.815 4.640 0.000 0.000 0.206 203 D C -0.164 176.280 176.300 0.240 0.000 1.046 203 D CA 0.128 54.248 54.000 0.199 0.000 0.865 203 D CB 0.455 41.343 40.800 0.145 0.000 0.969 203 D HN 0.383 nan 8.370 nan 0.000 0.509 204 D N 0.482 120.994 120.400 0.188 0.000 2.462 204 D HA 0.121 4.761 4.640 0.000 0.000 0.249 204 D C 1.121 177.484 176.300 0.105 0.000 1.117 204 D CA -0.263 53.820 54.000 0.138 0.000 0.900 204 D CB 0.627 41.493 40.800 0.109 0.000 1.039 204 D HN 0.110 nan 8.370 nan 0.000 0.516 205 L N 1.716 122.960 121.223 0.036 0.000 2.201 205 L HA -0.091 4.249 4.340 0.000 0.000 0.212 205 L C 2.196 179.065 176.870 -0.002 0.000 1.105 205 L CA 0.816 55.626 54.840 -0.052 0.000 0.775 205 L CB -0.145 41.758 42.059 -0.260 0.000 0.913 205 L HN 0.326 nan 8.230 nan 0.000 0.440 206 T N -0.068 114.489 114.554 0.006 0.000 2.708 206 T HA -0.173 4.177 4.350 0.000 0.000 0.266 206 T C 2.027 176.745 174.700 0.029 0.000 1.037 206 T CA 1.404 63.509 62.100 0.009 0.000 1.146 206 T CB -0.138 68.737 68.868 0.012 0.000 0.865 206 T HN 0.455 nan 8.240 nan 0.000 0.435 207 A N 0.502 123.366 122.820 0.074 0.000 1.940 207 A HA -0.060 4.261 4.320 0.000 0.000 0.219 207 A C 2.006 179.578 177.584 -0.020 0.000 1.176 207 A CA 1.401 53.515 52.037 0.128 0.000 0.631 207 A CB -0.907 18.215 19.000 0.204 0.000 0.814 207 A HN 0.537 nan 8.150 nan 0.000 0.446 208 F N 0.962 120.808 119.950 -0.173 0.000 2.206 208 F HA -0.103 4.424 4.527 0.000 0.000 0.298 208 F C 2.121 177.718 175.800 -0.338 0.000 1.090 208 F CA 1.504 59.315 58.000 -0.315 0.000 1.323 208 F CB -0.244 38.591 39.000 -0.274 0.000 1.028 208 F HN 0.404 nan 8.300 nan 0.000 0.492 209 N N 0.385 119.043 118.700 -0.069 0.000 2.043 209 N HA -0.267 4.473 4.740 0.000 0.000 0.193 209 N C 1.518 176.893 175.510 -0.226 0.000 1.037 209 N CA 1.629 54.594 53.050 -0.141 0.000 0.851 209 N CB -0.373 38.074 38.487 -0.067 0.000 1.027 209 N HN 0.273 nan 8.380 nan 0.000 0.422 210 N N 1.168 119.762 118.700 -0.176 0.000 2.348 210 N HA -0.152 4.588 4.740 0.000 0.000 0.185 210 N C 1.739 177.038 175.510 -0.352 0.000 1.019 210 N CA 0.490 53.447 53.050 -0.154 0.000 0.880 210 N CB -0.311 38.184 38.487 0.013 0.000 0.965 210 N HN 0.377 nan 8.380 nan 0.000 0.437 211 L N 0.555 121.329 121.223 -0.748 0.000 2.007 211 L HA 0.015 4.355 4.340 0.000 0.000 0.205 211 L C 2.093 178.545 176.870 -0.697 0.000 1.073 211 L CA 1.498 55.687 54.840 -1.086 0.000 0.744 211 L CB -0.722 40.454 42.059 -1.471 0.000 0.898 211 L HN -0.038 nan 8.230 nan 0.000 0.435 212 M N -0.537 118.610 119.600 -0.755 0.000 2.144 212 M HA -0.227 4.253 4.480 0.000 0.000 0.260 212 M C 2.411 178.599 176.300 -0.186 0.000 1.067 212 M CA 1.797 56.790 55.300 -0.512 0.000 1.095 212 M CB -1.135 31.116 32.600 -0.582 0.000 1.365 212 M HN 0.374 nan 8.290 nan 0.000 0.406 213 L N -0.811 120.300 121.223 -0.187 0.000 2.042 213 L HA -0.240 4.100 4.340 0.000 0.000 0.210 213 L C 2.506 179.342 176.870 -0.056 0.000 1.076 213 L CA 1.064 55.860 54.840 -0.074 0.000 0.749 213 L CB -0.724 41.289 42.059 -0.076 0.000 0.893 213 L HN 0.260 nan 8.230 nan 0.000 0.432 214 S N -0.297 115.340 115.700 -0.105 0.000 2.387 214 S HA -0.158 4.312 4.470 0.000 0.000 0.230 214 S C 1.704 176.272 174.600 -0.053 0.000 1.035 214 S CA 1.243 59.404 58.200 -0.065 0.000 1.014 214 S CB -0.111 63.048 63.200 -0.069 0.000 0.836 214 S HN 0.188 nan 8.310 nan 0.000 0.466 215 L N 0.233 121.430 121.223 -0.044 0.000 2.463 215 L HA 0.388 4.729 4.340 0.000 0.000 0.219 215 L C 2.311 179.227 176.870 0.077 0.000 1.088 215 L CA 0.595 55.447 54.840 0.020 0.000 0.849 215 L CB -1.333 40.761 42.059 0.058 0.000 1.012 215 L HN 0.236 nan 8.230 nan 0.000 0.468 216 A N -1.108 121.785 122.820 0.123 0.000 2.015 216 A HA -0.178 4.142 4.320 0.000 0.000 0.219 216 A C 2.034 179.575 177.584 -0.072 0.000 1.163 216 A CA 1.102 53.133 52.037 -0.011 0.000 0.646 216 A CB -0.305 18.772 19.000 0.128 0.000 0.806 216 A HN 0.495 nan 8.150 nan 0.000 0.448 217 Q N -0.331 119.449 119.800 -0.034 0.000 2.403 217 Q HA 0.129 4.469 4.340 0.000 0.000 0.203 217 Q C 0.266 176.239 176.000 -0.044 0.000 0.932 217 Q CA 0.369 56.148 55.803 -0.041 0.000 0.945 217 Q CB 0.121 28.844 28.738 -0.026 0.000 1.045 217 Q HN 0.661 nan 8.270 nan 0.000 0.511 218 V N -2.958 116.929 119.914 -0.046 0.000 2.850 218 V HA 0.288 4.408 4.120 0.000 0.000 0.315 218 V C 0.983 177.050 176.094 -0.045 0.000 1.064 218 V CA -0.913 61.369 62.300 -0.030 0.000 0.979 218 V CB 1.878 33.700 31.823 -0.002 0.000 1.039 218 V HN -0.055 nan 8.190 nan 0.000 0.452 219 K N 0.750 121.146 120.400 -0.007 0.000 2.107 219 K HA -0.267 4.054 4.320 0.000 0.000 0.211 219 K C 1.955 178.595 176.600 0.066 0.000 1.049 219 K CA 2.477 58.775 56.287 0.019 0.000 0.927 219 K CB -0.200 32.360 32.500 0.100 0.000 0.714 219 K HN 0.961 nan 8.250 nan 0.000 0.452 220 E N 0.540 120.798 120.200 0.097 0.000 2.171 220 E HA -0.283 4.067 4.350 0.000 0.000 0.197 220 E C 1.729 178.152 176.600 -0.295 0.000 0.997 220 E CA 1.340 57.772 56.400 0.053 0.000 0.810 220 E CB -0.248 29.426 29.700 -0.045 0.000 0.738 220 E HN 0.485 nan 8.360 nan 0.000 0.467 221 N N 0.347 118.845 118.700 -0.337 0.000 2.364 221 N HA -0.154 4.586 4.740 0.000 0.000 0.183 221 N C 1.538 176.710 175.510 -0.564 0.000 1.022 221 N CA 0.603 53.339 53.050 -0.523 0.000 0.883 221 N CB 0.050 38.294 38.487 -0.406 0.000 0.965 221 N HN 0.116 nan 8.380 nan 0.000 0.438 222 K N -0.496 119.588 120.400 -0.527 0.000 2.360 222 K HA -0.121 4.199 4.320 0.000 0.000 0.201 222 K C 0.571 176.695 176.600 -0.793 0.000 1.046 222 K CA 0.989 56.872 56.287 -0.672 0.000 0.940 222 K CB 0.004 32.006 32.500 -0.831 0.000 0.748 222 K HN 0.285 nan 8.250 nan 0.000 0.465 223 F N -0.842 118.864 119.950 -0.406 0.000 2.704 223 F HA 0.109 4.636 4.527 0.000 0.000 0.304 223 F C 0.552 176.156 175.800 -0.326 0.000 1.094 223 F CA -0.496 57.313 58.000 -0.319 0.000 1.275 223 F CB 0.126 38.963 39.000 -0.271 0.000 1.073 223 F HN -0.084 nan 8.300 nan 0.000 0.586 224 H N 1.141 120.118 119.070 -0.154 0.000 2.803 224 H HA 0.182 4.738 4.556 0.000 0.000 0.330 224 H C 1.240 176.523 175.328 -0.075 0.000 1.057 224 H CA 0.235 56.186 56.048 -0.161 0.000 1.458 224 H CB 1.737 31.261 29.762 -0.397 0.000 1.470 224 H HN 0.136 nan 8.280 nan 0.000 0.560 225 V N 1.144 121.144 119.914 0.143 0.000 3.572 225 V HA 0.314 4.434 4.120 0.000 0.000 0.260 225 V C 0.844 177.008 176.094 0.116 0.000 1.324 225 V CA 0.151 62.514 62.300 0.104 0.000 1.068 225 V CB 0.488 32.371 31.823 0.100 0.000 0.837 225 V HN 0.443 nan 8.190 nan 0.000 0.450 226 R N -0.559 120.032 120.500 0.150 0.000 2.561 226 R HA 0.410 4.751 4.340 0.000 0.000 0.297 226 R C -2.069 174.366 176.300 0.225 0.000 0.969 226 R CA -0.589 55.601 56.100 0.151 0.000 0.879 226 R CB 1.892 32.258 30.300 0.110 0.000 1.178 226 R HN 0.389 nan 8.270 nan 0.000 0.445 227 W N 5.315 126.582 121.300 -0.055 0.000 1.177 227 W HA 0.369 5.029 4.660 0.000 0.000 0.309 227 W C -0.157 176.309 176.519 -0.088 0.000 0.863 227 W CA 0.391 57.656 57.345 -0.134 0.000 1.725 227 W CB 0.622 29.967 29.460 -0.193 0.000 1.770 227 W HN 0.991 nan 8.180 nan 0.000 0.479 228 G N 0.366 109.156 108.800 -0.016 0.000 2.390 228 G HA2 -0.029 3.931 3.960 0.000 0.000 0.202 228 G HA3 -0.029 3.931 3.960 0.000 0.000 0.202 228 G C 0.243 175.129 174.900 -0.023 0.000 1.210 228 G CA -0.093 44.965 45.100 -0.070 0.000 1.271 228 G HN 0.650 nan 8.290 nan 0.000 0.543 229 S N 1.372 117.060 115.700 -0.019 0.000 3.292 229 S HA -0.078 4.392 4.470 0.000 0.000 0.360 229 S C -1.900 172.689 174.600 -0.019 0.000 0.930 229 S CA 1.376 59.571 58.200 -0.009 0.000 1.317 229 S CB -1.392 61.819 63.200 0.018 0.000 0.920 229 S HN 0.977 nan 8.310 nan 0.000 0.540 230 P HA 0.425 nan 4.420 nan 0.000 0.290 230 P C -0.483 176.756 177.300 -0.101 0.000 1.275 230 P CA -0.515 62.546 63.100 -0.066 0.000 0.841 230 P CB 0.864 32.520 31.700 -0.074 0.000 1.042 231 T N 1.933 116.423 114.554 -0.107 0.000 2.727 231 T HA 0.278 4.628 4.350 0.000 0.000 0.295 231 T C 0.125 174.740 174.700 -0.142 0.000 0.915 231 T CA 0.123 62.139 62.100 -0.140 0.000 1.066 231 T CB -0.542 68.238 68.868 -0.147 0.000 0.891 231 T HN 0.288 nan 8.240 nan 0.000 0.516 232 T N 4.908 119.353 114.554 -0.182 0.000 2.743 232 T HA 0.475 4.825 4.350 0.000 0.000 0.292 232 T C -0.501 174.112 174.700 -0.145 0.000 0.972 232 T CA -0.691 61.295 62.100 -0.190 0.000 0.967 232 T CB 0.699 69.354 68.868 -0.355 0.000 0.926 232 T HN 0.343 nan 8.240 nan 0.000 0.459 233 L N 3.782 124.963 121.223 -0.069 0.000 2.377 233 L HA 0.819 5.159 4.340 0.000 0.000 0.270 233 L C -0.074 176.835 176.870 0.065 0.000 0.991 233 L CA -0.036 54.774 54.840 -0.050 0.000 0.851 233 L CB 0.661 42.646 42.059 -0.123 0.000 1.218 233 L HN 0.734 nan 8.230 nan 0.000 0.420 234 G N 1.728 110.631 108.800 0.172 0.000 3.222 234 G HA2 0.634 4.594 3.960 0.000 0.000 0.263 234 G HA3 0.634 4.594 3.960 0.000 0.000 0.263 234 G C -1.288 173.753 174.900 0.236 0.000 1.312 234 G CA -0.441 44.811 45.100 0.254 0.000 0.934 234 G HN 0.489 nan 8.290 nan 0.000 0.577 235 T N -0.147 114.549 114.554 0.236 0.000 2.886 235 T HA 0.554 4.905 4.350 0.000 0.000 0.292 235 T C -0.695 174.022 174.700 0.028 0.000 1.012 235 T CA -0.389 61.789 62.100 0.130 0.000 0.982 235 T CB 0.898 69.886 68.868 0.200 0.000 1.018 235 T HN 0.336 nan 8.240 nan 0.000 0.451 236 I N 6.085 126.535 120.570 -0.200 0.000 2.416 236 I HA 0.405 4.575 4.170 0.000 0.000 0.288 236 I C 0.439 176.212 176.117 -0.575 0.000 1.051 236 I CA -0.249 60.965 61.300 -0.144 0.000 1.375 236 I CB 0.391 38.351 38.000 -0.067 0.000 1.407 236 I HN 0.588 nan 8.210 nan 0.000 0.516 237 H N 2.657 121.722 119.070 -0.009 0.000 2.960 237 H HA 0.261 4.817 4.556 0.000 0.000 0.323 237 H C -0.584 174.684 175.328 -0.101 0.000 1.326 237 H CA -0.885 55.127 56.048 -0.059 0.000 1.124 237 H CB 1.678 31.399 29.762 -0.069 0.000 1.853 237 H HN 0.514 nan 8.280 nan 0.000 0.536 238 S N 1.084 116.814 115.700 0.050 0.000 2.562 238 S HA 0.057 4.527 4.470 0.000 0.000 0.281 238 S C -1.899 172.651 174.600 -0.084 0.000 1.333 238 S CA -0.785 57.396 58.200 -0.032 0.000 1.052 238 S CB 1.351 64.538 63.200 -0.022 0.000 0.884 238 S HN 0.319 nan 8.310 nan 0.000 0.506 239 P HA -0.186 nan 4.420 nan 0.000 0.216 239 P C 1.443 178.651 177.300 -0.153 0.000 1.150 239 P CA 1.766 64.738 63.100 -0.214 0.000 0.843 239 P CB -0.092 31.493 31.700 -0.191 0.000 0.787 240 E N -0.173 119.975 120.200 -0.087 0.000 2.070 240 E HA -0.250 4.101 4.350 0.000 0.000 0.197 240 E C 1.486 178.039 176.600 -0.079 0.000 1.004 240 E CA 1.610 57.972 56.400 -0.062 0.000 0.805 240 E CB -1.328 28.353 29.700 -0.031 0.000 0.744 240 E HN 0.139 nan 8.360 nan 0.000 0.451 241 D N 0.344 120.696 120.400 -0.080 0.000 2.263 241 D HA -0.088 4.553 4.640 0.000 0.000 0.208 241 D C 2.016 178.215 176.300 -0.168 0.000 0.971 241 D CA 0.843 54.780 54.000 -0.105 0.000 0.867 241 D CB 0.140 40.890 40.800 -0.084 0.000 0.929 241 D HN 0.163 nan 8.370 nan 0.000 0.492 242 V N 1.279 121.089 119.914 -0.173 0.000 2.270 242 V HA -0.200 3.921 4.120 0.000 0.000 0.245 242 V C 2.432 178.407 176.094 -0.199 0.000 1.043 242 V CA 0.915 63.090 62.300 -0.208 0.000 1.014 242 V CB -0.178 31.496 31.823 -0.247 0.000 0.645 242 V HN 0.167 nan 8.190 nan 0.000 0.447 243 I N -0.118 120.335 120.570 -0.194 0.000 2.226 243 I HA -0.191 3.979 4.170 0.000 0.000 0.245 243 I C 2.425 178.512 176.117 -0.049 0.000 1.100 243 I CA 1.483 62.695 61.300 -0.146 0.000 1.374 243 I CB -1.366 36.574 38.000 -0.101 0.000 1.057 243 I HN 0.360 nan 8.210 nan 0.000 0.413 244 K N 1.076 121.442 120.400 -0.056 0.000 2.034 244 K HA -0.188 4.133 4.320 0.000 0.000 0.214 244 K C 1.944 178.526 176.600 -0.030 0.000 1.051 244 K CA 2.045 58.310 56.287 -0.036 0.000 0.931 244 K CB -0.228 32.241 32.500 -0.051 0.000 0.715 244 K HN 0.339 nan 8.250 nan 0.000 0.446 245 A N 0.494 123.275 122.820 -0.066 0.000 2.238 245 A HA 0.045 4.366 4.320 0.000 0.000 0.208 245 A C 1.642 179.228 177.584 0.003 0.000 1.177 245 A CA 0.550 52.556 52.037 -0.051 0.000 0.804 245 A CB -0.160 18.773 19.000 -0.112 0.000 0.823 245 A HN 0.177 nan 8.150 nan 0.000 0.482 246 L N -1.473 119.767 121.223 0.028 0.000 2.607 246 L HA 0.161 4.501 4.340 0.000 0.000 0.228 246 L C 2.410 179.453 176.870 0.288 0.000 1.123 246 L CA 0.414 55.331 54.840 0.127 0.000 0.890 246 L CB -0.046 42.029 42.059 0.027 0.000 1.103 246 L HN 0.407 nan 8.230 nan 0.000 0.468 247 A N 0.474 123.394 122.820 0.167 0.000 1.849 247 A HA -0.039 4.281 4.320 0.000 0.000 0.214 247 A C 0.857 178.442 177.584 0.002 0.000 1.269 247 A CA 0.760 52.863 52.037 0.110 0.000 0.605 247 A CB -0.393 18.631 19.000 0.039 0.000 0.937 247 A HN 0.411 nan 8.150 nan 0.000 0.461 248 D N 0.000 120.397 120.400 -0.005 0.000 6.856 248 D HA 0.000 4.640 4.640 0.000 0.000 0.175 248 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 248 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683