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 2q6t_1_D DATA FIRST_RESID 4 DATA SEQUENCE PIPPHSLEAE QSVLGSILLD SDVMDEVEGL LPSPEAFYAE AHRKIYAAMQ DATA SEQUENCE ALRSQGRPVD LVTLSEELSR RGQLEEVGGT AYLLQLSEAT PTAAYAEHYA DATA SEQUENCE RIVAEKWTLR RLIQAAGEAM RLAYEEAGSL DEILDTAGKK ILEVALTKTX DATA SEQUENCE XEARPMRELV HETFEHIEAL FXXXXXXXXX XTGFKELDQL IGTLGPGSLN DATA SEQUENCE IIAARPAMGK TAFALTIAQN AALKEGVGVG IYSLEMPAAQ LTLRMMCSEA DATA SEQUENCE RXXXXXXXXX XXXXXXFSRL VDVASRLSEA PIYIDDTPDL TLMEVRARAR DATA SEQUENCE RLVSQNQVGL IIIDYLQLMS GXXXXXXXXN RQQEIAAISR GLKALARELG DATA SEQUENCE IPIIALSQLS RAVEARPNKR PMLSDLRESG SIEQDADLVM FIYRDEYYNP DATA SEQUENCE HSEKAGIAEI IVGKQRNGPT GTVELQFHAS HVRFNDL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.326 177.300 0.044 0.000 1.155 4 P CA 0.000 63.118 63.100 0.030 0.000 0.800 4 P CB 0.000 31.714 31.700 0.023 0.000 0.726 5 I N 3.769 124.368 120.570 0.047 0.000 2.741 5 I HA 0.069 4.239 4.170 0.000 0.000 0.288 5 I C -1.550 174.602 176.117 0.059 0.000 1.192 5 I CA -1.026 60.316 61.300 0.070 0.000 1.426 5 I CB 0.031 38.080 38.000 0.081 0.000 1.367 5 I HN 0.187 nan 8.210 nan 0.000 0.563 6 P HA 0.136 nan 4.420 nan 0.000 0.268 6 P C -2.464 174.853 177.300 0.029 0.000 1.204 6 P CA -1.004 62.140 63.100 0.074 0.000 0.768 6 P CB -0.194 31.611 31.700 0.175 0.000 0.842 7 P HA 0.017 nan 4.420 nan 0.000 0.263 7 P C -0.334 176.949 177.300 -0.028 0.000 1.195 7 P CA 0.896 63.969 63.100 -0.044 0.000 0.762 7 P CB 0.083 31.768 31.700 -0.024 0.000 0.799 8 H N 0.053 118.991 119.070 -0.220 0.000 2.918 8 H HA 0.612 5.168 4.556 0.000 0.000 0.303 8 H C -1.665 173.572 175.328 -0.152 0.000 1.380 8 H CA -1.028 54.885 56.048 -0.225 0.000 1.134 8 H CB 0.969 30.425 29.762 -0.511 0.000 1.842 8 H HN 0.220 nan 8.280 nan 0.000 0.533 9 S N 1.224 116.878 115.700 -0.077 0.000 2.461 9 S HA 0.184 4.654 4.470 0.000 0.000 0.216 9 S C 0.609 175.225 174.600 0.026 0.000 1.201 9 S CA -0.622 57.516 58.200 -0.103 0.000 1.171 9 S CB 0.314 63.460 63.200 -0.091 0.000 1.169 9 S HN 0.563 nan 8.310 nan 0.000 0.456 10 L N 4.841 126.137 121.223 0.122 0.000 2.043 10 L HA -0.030 4.310 4.340 0.000 0.000 0.212 10 L C 1.970 178.861 176.870 0.035 0.000 1.075 10 L CA 2.256 57.184 54.840 0.147 0.000 0.752 10 L CB -0.293 41.897 42.059 0.219 0.000 0.891 10 L HN 0.754 nan 8.230 nan 0.000 0.432 11 E N -0.831 119.375 120.200 0.009 0.000 2.152 11 E HA -0.119 4.231 4.350 0.000 0.000 0.192 11 E C 2.181 178.729 176.600 -0.087 0.000 0.983 11 E CA 0.952 57.334 56.400 -0.030 0.000 0.818 11 E CB -0.280 29.410 29.700 -0.017 0.000 0.758 11 E HN 0.660 nan 8.360 nan 0.000 0.467 12 A N 1.269 124.058 122.820 -0.052 0.000 1.897 12 A HA -0.205 4.115 4.320 0.000 0.000 0.215 12 A C 1.896 179.431 177.584 -0.081 0.000 1.181 12 A CA 1.245 53.260 52.037 -0.036 0.000 0.620 12 A CB -0.287 18.718 19.000 0.009 0.000 0.821 12 A HN 0.133 nan 8.150 nan 0.000 0.443 13 E N -0.212 119.934 120.200 -0.090 0.000 2.031 13 E HA -0.248 4.102 4.350 0.000 0.000 0.193 13 E C 2.262 178.825 176.600 -0.061 0.000 0.994 13 E CA 1.470 57.840 56.400 -0.050 0.000 0.800 13 E CB -0.270 29.331 29.700 -0.166 0.000 0.752 13 E HN 0.705 nan 8.360 nan 0.000 0.447 14 Q N 0.296 120.017 119.800 -0.132 0.000 2.197 14 Q HA -0.147 4.193 4.340 0.000 0.000 0.207 14 Q C 2.277 178.213 176.000 -0.106 0.000 0.984 14 Q CA 1.454 57.219 55.803 -0.064 0.000 0.869 14 Q CB -0.018 28.705 28.738 -0.024 0.000 0.906 14 Q HN 0.099 nan 8.270 nan 0.000 0.426 15 S N -0.254 115.319 115.700 -0.213 0.000 2.414 15 S HA -0.060 4.410 4.470 0.000 0.000 0.227 15 S C 2.032 176.531 174.600 -0.168 0.000 1.022 15 S CA 0.690 58.664 58.200 -0.377 0.000 0.958 15 S CB 0.086 62.642 63.200 -1.073 0.000 0.797 15 S HN 0.140 nan 8.310 nan 0.000 0.493 16 V N 2.192 122.090 119.914 -0.026 0.000 2.323 16 V HA -0.073 4.047 4.120 0.000 0.000 0.244 16 V C 2.125 178.289 176.094 0.116 0.000 1.041 16 V CA 1.377 63.741 62.300 0.106 0.000 1.025 16 V CB -0.696 31.218 31.823 0.151 0.000 0.656 16 V HN 0.417 nan 8.190 nan 0.000 0.451 17 L N 0.561 121.846 121.223 0.103 0.000 2.093 17 L HA -0.040 4.300 4.340 0.000 0.000 0.208 17 L C 2.654 179.551 176.870 0.046 0.000 1.085 17 L CA 1.590 56.482 54.840 0.087 0.000 0.755 17 L CB -1.189 40.912 42.059 0.069 0.000 0.904 17 L HN 0.472 nan 8.230 nan 0.000 0.435 18 G N -0.686 108.118 108.800 0.006 0.000 2.422 18 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 18 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 18 G C 1.737 176.646 174.900 0.016 0.000 1.146 18 G CA 0.937 46.027 45.100 -0.016 0.000 0.769 18 G HN 0.341 nan 8.290 nan 0.000 0.547 19 S N 0.453 116.179 115.700 0.043 0.000 2.402 19 S HA -0.022 4.448 4.470 0.000 0.000 0.229 19 S C 2.187 176.832 174.600 0.074 0.000 1.021 19 S CA 0.632 58.878 58.200 0.077 0.000 0.974 19 S CB -0.072 63.205 63.200 0.129 0.000 0.800 19 S HN 0.298 nan 8.310 nan 0.000 0.484 20 I N 1.189 121.808 120.570 0.082 0.000 2.617 20 I HA 0.010 4.180 4.170 0.000 0.000 0.256 20 I C 1.887 178.032 176.117 0.047 0.000 1.167 20 I CA 0.893 62.239 61.300 0.077 0.000 1.469 20 I CB -1.269 36.796 38.000 0.107 0.000 1.098 20 I HN 0.280 nan 8.210 nan 0.000 0.436 21 L N 0.084 121.328 121.223 0.036 0.000 2.131 21 L HA -0.083 4.257 4.340 0.000 0.000 0.206 21 L C 2.534 179.413 176.870 0.015 0.000 1.087 21 L CA 0.905 55.755 54.840 0.018 0.000 0.767 21 L CB -0.347 41.715 42.059 0.005 0.000 0.917 21 L HN 0.155 nan 8.230 nan 0.000 0.441 22 L N -0.851 120.383 121.223 0.019 0.000 2.217 22 L HA -0.052 4.288 4.340 0.000 0.000 0.211 22 L C 0.041 176.923 176.870 0.019 0.000 1.107 22 L CA 0.703 55.554 54.840 0.018 0.000 0.783 22 L CB 0.034 42.106 42.059 0.023 0.000 0.919 22 L HN 0.236 nan 8.230 nan 0.000 0.442 23 D N -2.025 118.390 120.400 0.026 0.000 2.333 23 D HA 0.031 4.671 4.640 0.000 0.000 0.225 23 D C 0.816 177.135 176.300 0.031 0.000 1.345 23 D CA 0.075 54.089 54.000 0.023 0.000 0.971 23 D CB 0.966 41.778 40.800 0.021 0.000 1.451 23 D HN -0.034 nan 8.370 nan 0.000 0.561 24 S N 2.058 117.774 115.700 0.025 0.000 2.469 24 S HA -0.168 4.302 4.470 0.000 0.000 0.238 24 S C 1.491 176.109 174.600 0.031 0.000 0.998 24 S CA 0.686 58.903 58.200 0.029 0.000 0.957 24 S CB 0.063 63.273 63.200 0.016 0.000 0.764 24 S HN 0.453 nan 8.310 nan 0.000 0.514 25 D N 1.884 122.299 120.400 0.026 0.000 2.178 25 D HA -0.086 4.554 4.640 0.000 0.000 0.202 25 D C 2.096 178.416 176.300 0.033 0.000 0.974 25 D CA 1.379 55.393 54.000 0.024 0.000 0.841 25 D CB -0.195 40.614 40.800 0.016 0.000 0.953 25 D HN 0.491 nan 8.370 nan 0.000 0.478 26 V N -0.894 119.045 119.914 0.041 0.000 2.759 26 V HA -0.131 3.989 4.120 0.000 0.000 0.256 26 V C 2.358 178.495 176.094 0.073 0.000 1.080 26 V CA 1.246 63.578 62.300 0.053 0.000 1.101 26 V CB -0.828 31.031 31.823 0.061 0.000 0.698 26 V HN 0.093 nan 8.190 nan 0.000 0.477 27 M N 0.822 120.471 119.600 0.081 0.000 2.346 27 M HA -0.198 4.282 4.480 0.000 0.000 0.263 27 M C 1.901 178.255 176.300 0.090 0.000 1.064 27 M CA 2.279 57.642 55.300 0.106 0.000 1.083 27 M CB -0.434 32.220 32.600 0.090 0.000 1.399 27 M HN 0.536 nan 8.290 nan 0.000 0.435 28 D N 0.326 120.763 120.400 0.062 0.000 2.104 28 D HA -0.242 4.398 4.640 0.000 0.000 0.194 28 D C 1.756 178.091 176.300 0.059 0.000 0.994 28 D CA 1.723 55.754 54.000 0.051 0.000 0.830 28 D CB -0.021 40.801 40.800 0.036 0.000 0.959 28 D HN 0.466 nan 8.370 nan 0.000 0.452 29 E N -0.607 119.629 120.200 0.060 0.000 2.158 29 E HA -0.036 4.314 4.350 0.000 0.000 0.191 29 E C 2.149 178.796 176.600 0.078 0.000 0.982 29 E CA 0.392 56.828 56.400 0.060 0.000 0.823 29 E CB 0.026 29.757 29.700 0.051 0.000 0.766 29 E HN 0.112 nan 8.360 nan 0.000 0.468 30 V N 0.911 120.886 119.914 0.102 0.000 2.307 30 V HA -0.199 3.921 4.120 0.000 0.000 0.245 30 V C 2.047 178.229 176.094 0.147 0.000 1.045 30 V CA 1.964 64.340 62.300 0.127 0.000 1.024 30 V CB -0.447 31.479 31.823 0.171 0.000 0.651 30 V HN 0.292 nan 8.190 nan 0.000 0.449 31 E N 0.332 120.634 120.200 0.170 0.000 2.160 31 E HA -0.196 4.154 4.350 0.000 0.000 0.195 31 E C 2.268 178.946 176.600 0.130 0.000 0.991 31 E CA 1.194 57.703 56.400 0.182 0.000 0.810 31 E CB -0.414 29.369 29.700 0.137 0.000 0.742 31 E HN 0.670 nan 8.360 nan 0.000 0.466 32 G N 0.773 109.631 108.800 0.097 0.000 2.432 32 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 32 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 32 G C 1.503 176.451 174.900 0.080 0.000 1.135 32 G CA 0.440 45.587 45.100 0.078 0.000 0.767 32 G HN 0.120 nan 8.290 nan 0.000 0.550 33 L N -0.839 120.431 121.223 0.079 0.000 2.298 33 L HA 0.367 4.707 4.340 0.000 0.000 0.209 33 L C 0.667 177.582 176.870 0.075 0.000 1.084 33 L CA 0.212 55.092 54.840 0.067 0.000 0.816 33 L CB 0.196 42.279 42.059 0.040 0.000 0.967 33 L HN 0.032 nan 8.230 nan 0.000 0.460 34 L N 0.690 121.961 121.223 0.080 0.000 2.445 34 L HA 0.249 4.589 4.340 0.000 0.000 0.252 34 L C -1.830 175.148 176.870 0.180 0.000 1.105 34 L CA -1.313 53.566 54.840 0.063 0.000 0.943 34 L CB 1.101 43.109 42.059 -0.084 0.000 1.277 34 L HN -0.138 nan 8.230 nan 0.000 0.465 35 P HA -0.071 nan 4.420 nan 0.000 0.217 35 P C 0.409 177.809 177.300 0.166 0.000 1.151 35 P CA 0.791 63.986 63.100 0.157 0.000 0.828 35 P CB 0.316 32.102 31.700 0.142 0.000 0.788 36 S N -3.054 112.722 115.700 0.127 0.000 2.542 36 S HA 0.509 4.979 4.470 0.000 0.000 0.293 36 S C -2.329 172.319 174.600 0.080 0.000 1.089 36 S CA -1.703 56.556 58.200 0.098 0.000 0.961 36 S CB 1.695 64.924 63.200 0.048 0.000 1.062 36 S HN -0.238 nan 8.310 nan 0.000 0.483 37 P HA -0.050 nan 4.420 nan 0.000 0.221 37 P C 1.134 178.442 177.300 0.014 0.000 1.145 37 P CA 0.805 64.062 63.100 0.263 0.000 0.795 37 P CB 0.061 31.874 31.700 0.188 0.000 0.775 38 E N -0.451 119.633 120.200 -0.192 0.000 2.333 38 E HA -0.186 4.164 4.350 0.000 0.000 0.200 38 E C 1.829 177.891 176.600 -0.897 0.000 1.010 38 E CA 1.175 57.362 56.400 -0.355 0.000 0.841 38 E CB -0.357 29.223 29.700 -0.201 0.000 0.757 38 E HN 0.248 nan 8.360 nan 0.000 0.508 39 A N 0.459 122.583 122.820 -1.161 0.000 1.968 39 A HA -0.056 4.264 4.320 0.000 0.000 0.217 39 A C 0.830 178.069 177.584 -0.576 0.000 1.169 39 A CA 0.301 51.546 52.037 -1.320 0.000 0.638 39 A CB -0.262 18.180 19.000 -0.930 0.000 0.812 39 A HN 0.049 nan 8.150 nan 0.000 0.446 40 F N -1.271 118.492 119.950 -0.312 0.000 2.495 40 F HA 0.271 4.798 4.527 0.000 0.000 0.365 40 F C 1.171 176.977 175.800 0.009 0.000 1.090 40 F CA -0.084 57.855 58.000 -0.102 0.000 1.235 40 F CB 0.360 39.328 39.000 -0.054 0.000 1.119 40 F HN 0.302 nan 8.300 nan 0.000 0.562 41 Y N 3.416 123.784 120.300 0.113 0.000 2.153 41 Y HA 0.134 4.684 4.550 0.000 0.000 0.289 41 Y C 1.360 177.297 175.900 0.062 0.000 1.127 41 Y CA 0.959 59.092 58.100 0.054 0.000 1.131 41 Y CB -0.371 38.072 38.460 -0.029 0.000 0.995 41 Y HN 0.513 nan 8.280 nan 0.000 0.505 42 A N 0.458 123.400 122.820 0.203 0.000 2.351 42 A HA 0.175 4.495 4.320 0.000 0.000 0.257 42 A C 1.193 178.769 177.584 -0.014 0.000 1.087 42 A CA -0.021 52.054 52.037 0.064 0.000 0.798 42 A CB 0.269 19.405 19.000 0.228 0.000 1.033 42 A HN 0.515 nan 8.150 nan 0.000 0.488 43 E N 1.346 121.482 120.200 -0.106 0.000 2.048 43 E HA -0.213 4.137 4.350 0.000 0.000 0.202 43 E C 2.309 178.833 176.600 -0.126 0.000 1.021 43 E CA 2.553 58.886 56.400 -0.112 0.000 0.825 43 E CB -0.442 29.184 29.700 -0.123 0.000 0.756 43 E HN 0.806 nan 8.360 nan 0.000 0.454 44 A N 0.930 123.620 122.820 -0.217 0.000 1.873 44 A HA -0.276 4.044 4.320 0.000 0.000 0.218 44 A C 1.974 179.418 177.584 -0.232 0.000 1.193 44 A CA 2.066 53.935 52.037 -0.279 0.000 0.629 44 A CB -1.038 17.689 19.000 -0.456 0.000 0.826 44 A HN 0.370 nan 8.150 nan 0.000 0.447 45 H N -0.442 118.593 119.070 -0.058 0.000 2.387 45 H HA -0.101 4.455 4.556 0.000 0.000 0.299 45 H C 2.319 177.471 175.328 -0.292 0.000 1.099 45 H CA 1.747 57.695 56.048 -0.166 0.000 1.315 45 H CB -0.261 29.493 29.762 -0.015 0.000 1.380 45 H HN 0.532 nan 8.280 nan 0.000 0.513 46 R N 0.820 121.314 120.500 -0.009 0.000 2.066 46 R HA -0.056 4.284 4.340 0.000 0.000 0.232 46 R C 2.318 178.597 176.300 -0.035 0.000 1.131 46 R CA 1.044 57.142 56.100 -0.003 0.000 0.955 46 R CB 0.016 30.328 30.300 0.019 0.000 0.851 46 R HN 0.263 nan 8.270 nan 0.000 0.432 47 K N 0.355 120.722 120.400 -0.056 0.000 2.365 47 K HA -0.033 4.287 4.320 0.000 0.000 0.199 47 K C 2.007 178.570 176.600 -0.061 0.000 1.045 47 K CA 0.700 56.952 56.287 -0.057 0.000 0.962 47 K CB 0.088 32.550 32.500 -0.064 0.000 0.759 47 K HN 0.274 nan 8.250 nan 0.000 0.469 48 I N -0.720 119.808 120.570 -0.069 0.000 2.429 48 I HA -0.197 3.973 4.170 0.000 0.000 0.247 48 I C 2.112 178.193 176.117 -0.059 0.000 1.099 48 I CA 0.859 62.127 61.300 -0.053 0.000 1.422 48 I CB -0.038 37.948 38.000 -0.022 0.000 1.112 48 I HN 0.044 nan 8.210 nan 0.000 0.430 49 Y N 2.220 122.369 120.300 -0.252 0.000 2.256 49 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 49 Y C 2.391 178.216 175.900 -0.124 0.000 1.155 49 Y CA 1.581 59.527 58.100 -0.257 0.000 1.203 49 Y CB -0.541 37.603 38.460 -0.528 0.000 0.980 49 Y HN 0.296 nan 8.280 nan 0.000 0.530 50 A N 0.183 122.928 122.820 -0.125 0.000 1.902 50 A HA -0.086 4.234 4.320 0.000 0.000 0.217 50 A C 2.385 179.874 177.584 -0.158 0.000 1.181 50 A CA 1.773 53.725 52.037 -0.143 0.000 0.623 50 A CB -1.364 17.602 19.000 -0.057 0.000 0.818 50 A HN 0.548 nan 8.150 nan 0.000 0.443 51 A N -0.858 121.889 122.820 -0.122 0.000 2.066 51 A HA 0.081 4.401 4.320 0.000 0.000 0.218 51 A C 2.124 179.638 177.584 -0.115 0.000 1.157 51 A CA 1.353 53.332 52.037 -0.097 0.000 0.670 51 A CB -0.489 18.471 19.000 -0.066 0.000 0.804 51 A HN 0.548 nan 8.150 nan 0.000 0.453 52 M N -1.152 118.348 119.600 -0.166 0.000 2.236 52 M HA -0.120 4.360 4.480 0.000 0.000 0.266 52 M C 2.205 178.382 176.300 -0.205 0.000 1.070 52 M CA 1.172 56.372 55.300 -0.166 0.000 1.137 52 M CB -0.318 32.183 32.600 -0.165 0.000 1.378 52 M HN 0.424 nan 8.290 nan 0.000 0.426 53 Q N 0.295 119.911 119.800 -0.307 0.000 2.230 53 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 53 Q C 2.288 178.204 176.000 -0.139 0.000 0.963 53 Q CA 1.246 56.899 55.803 -0.250 0.000 0.866 53 Q CB -0.172 28.378 28.738 -0.314 0.000 0.931 53 Q HN 0.567 nan 8.270 nan 0.000 0.452 54 A N 0.988 123.734 122.820 -0.122 0.000 1.933 54 A HA -0.144 4.176 4.320 0.000 0.000 0.218 54 A C 2.007 179.554 177.584 -0.061 0.000 1.175 54 A CA 1.038 53.029 52.037 -0.078 0.000 0.628 54 A CB -0.539 18.420 19.000 -0.068 0.000 0.814 54 A HN 0.284 nan 8.150 nan 0.000 0.444 55 L N -1.446 119.738 121.223 -0.066 0.000 2.217 55 L HA -0.077 4.263 4.340 0.000 0.000 0.211 55 L C 2.660 179.505 176.870 -0.043 0.000 1.107 55 L CA 1.098 55.910 54.840 -0.048 0.000 0.783 55 L CB -0.303 41.729 42.059 -0.045 0.000 0.919 55 L HN 0.285 nan 8.230 nan 0.000 0.442 56 R N 0.011 120.477 120.500 -0.056 0.000 2.090 56 R HA -0.051 4.289 4.340 0.000 0.000 0.228 56 R C 2.344 178.624 176.300 -0.032 0.000 1.110 56 R CA 1.451 57.524 56.100 -0.044 0.000 0.973 56 R CB -0.421 29.844 30.300 -0.058 0.000 0.869 56 R HN 0.159 nan 8.270 nan 0.000 0.440 57 S N 1.111 116.789 115.700 -0.037 0.000 2.345 57 S HA -0.183 4.287 4.470 0.000 0.000 0.220 57 S C 1.659 176.248 174.600 -0.019 0.000 1.031 57 S CA 1.504 59.689 58.200 -0.026 0.000 0.996 57 S CB -0.275 62.908 63.200 -0.028 0.000 0.882 57 S HN 0.617 nan 8.310 nan 0.000 0.445 58 Q N 0.647 120.434 119.800 -0.021 0.000 2.369 58 Q HA 0.208 4.548 4.340 0.000 0.000 0.206 58 Q C 1.195 177.187 176.000 -0.013 0.000 0.963 58 Q CA 0.802 56.596 55.803 -0.016 0.000 0.894 58 Q CB -0.334 28.394 28.738 -0.017 0.000 0.965 58 Q HN 0.515 nan 8.270 nan 0.000 0.475 59 G N 1.995 110.786 108.800 -0.015 0.000 2.132 59 G HA2 -0.307 3.653 3.960 0.000 0.000 0.234 59 G HA3 -0.307 3.653 3.960 0.000 0.000 0.234 59 G C -0.155 174.739 174.900 -0.010 0.000 0.989 59 G CA 0.165 45.259 45.100 -0.011 0.000 0.676 59 G HN 0.570 nan 8.290 nan 0.000 0.522 60 R N -0.350 120.142 120.500 -0.013 0.000 2.474 60 R HA 0.679 5.019 4.340 0.000 0.000 0.295 60 R C -2.689 173.603 176.300 -0.012 0.000 0.980 60 R CA -2.085 54.008 56.100 -0.012 0.000 0.934 60 R CB 1.125 31.418 30.300 -0.012 0.000 1.101 60 R HN 0.036 nan 8.270 nan 0.000 0.469 61 P HA -0.107 nan 4.420 nan 0.000 0.266 61 P C -0.700 176.595 177.300 -0.009 0.000 1.186 61 P CA -0.156 62.940 63.100 -0.007 0.000 0.767 61 P CB 0.438 32.135 31.700 -0.004 0.000 0.820 62 V N 3.999 123.908 119.914 -0.007 0.000 2.318 62 V HA 0.242 4.362 4.120 0.000 0.000 0.271 62 V C 0.079 176.172 176.094 -0.002 0.000 1.030 62 V CA 0.022 62.317 62.300 -0.008 0.000 0.844 62 V CB 0.631 32.449 31.823 -0.009 0.000 1.015 62 V HN 0.508 nan 8.190 nan 0.000 0.460 63 D N 2.931 123.329 120.400 -0.004 0.000 2.497 63 D HA 0.471 5.111 4.640 0.000 0.000 0.243 63 D C 1.030 177.328 176.300 -0.003 0.000 1.039 63 D CA -0.708 53.291 54.000 -0.002 0.000 1.052 63 D CB 2.223 43.022 40.800 -0.002 0.000 1.344 63 D HN 0.154 nan 8.370 nan 0.000 0.553 64 L N 0.297 121.518 121.223 -0.002 0.000 2.141 64 L HA -0.077 4.263 4.340 0.000 0.000 0.209 64 L C 2.213 179.081 176.870 -0.002 0.000 1.094 64 L CA 0.710 55.548 54.840 -0.003 0.000 0.763 64 L CB -0.027 42.029 42.059 -0.004 0.000 0.908 64 L HN 0.196 nan 8.230 nan 0.000 0.437 65 V N -1.238 118.674 119.914 -0.003 0.000 3.052 65 V HA -0.139 3.981 4.120 0.000 0.000 0.254 65 V C 2.208 178.299 176.094 -0.005 0.000 1.100 65 V CA 1.899 64.198 62.300 -0.003 0.000 1.112 65 V CB 0.143 31.965 31.823 -0.003 0.000 0.738 65 V HN 0.484 nan 8.190 nan 0.000 0.469 66 T N 0.608 115.158 114.554 -0.006 0.000 2.852 66 T HA -0.058 4.292 4.350 0.000 0.000 0.256 66 T C 1.745 176.438 174.700 -0.012 0.000 1.038 66 T CA 1.527 63.621 62.100 -0.010 0.000 1.141 66 T CB -0.272 68.590 68.868 -0.010 0.000 0.869 66 T HN 0.373 nan 8.240 nan 0.000 0.439 67 L N 1.403 122.619 121.223 -0.012 0.000 2.083 67 L HA 0.081 4.421 4.340 0.000 0.000 0.209 67 L C 2.457 179.320 176.870 -0.011 0.000 1.083 67 L CA 1.612 56.444 54.840 -0.014 0.000 0.752 67 L CB -0.914 41.140 42.059 -0.010 0.000 0.899 67 L HN 0.174 nan 8.230 nan 0.000 0.433 68 S N -1.298 114.398 115.700 -0.005 0.000 2.474 68 S HA -0.132 4.338 4.470 0.000 0.000 0.235 68 S C 1.943 176.538 174.600 -0.007 0.000 0.997 68 S CA 0.887 59.086 58.200 -0.002 0.000 0.949 68 S CB -0.360 62.841 63.200 0.002 0.000 0.766 68 S HN 0.564 nan 8.310 nan 0.000 0.517 69 E N 0.528 120.723 120.200 -0.009 0.000 2.190 69 E HA -0.025 4.325 4.350 0.000 0.000 0.191 69 E C 1.890 178.481 176.600 -0.014 0.000 0.978 69 E CA 0.596 56.990 56.400 -0.011 0.000 0.839 69 E CB -0.024 29.670 29.700 -0.010 0.000 0.787 69 E HN 0.509 nan 8.360 nan 0.000 0.473 70 E N 0.692 120.881 120.200 -0.018 0.000 2.107 70 E HA -0.061 4.289 4.350 0.000 0.000 0.191 70 E C 2.178 178.763 176.600 -0.024 0.000 0.982 70 E CA 0.702 57.088 56.400 -0.023 0.000 0.809 70 E CB -0.240 29.442 29.700 -0.029 0.000 0.756 70 E HN 0.192 nan 8.360 nan 0.000 0.459 71 L N 0.506 121.715 121.223 -0.023 0.000 2.056 71 L HA -0.139 4.201 4.340 0.000 0.000 0.207 71 L C 2.562 179.419 176.870 -0.022 0.000 1.078 71 L CA 1.471 56.297 54.840 -0.024 0.000 0.749 71 L CB -0.549 41.497 42.059 -0.021 0.000 0.901 71 L HN 0.232 nan 8.230 nan 0.000 0.433 72 S N -0.448 115.241 115.700 -0.018 0.000 2.406 72 S HA -0.205 4.265 4.470 0.000 0.000 0.228 72 S C 2.089 176.679 174.600 -0.017 0.000 1.020 72 S CA 0.607 58.797 58.200 -0.016 0.000 0.965 72 S CB -0.413 62.780 63.200 -0.013 0.000 0.798 72 S HN 0.361 nan 8.310 nan 0.000 0.488 73 R N 1.599 122.089 120.500 -0.017 0.000 2.105 73 R HA 0.014 4.354 4.340 0.000 0.000 0.239 73 R C 2.127 178.416 176.300 -0.018 0.000 1.135 73 R CA 1.265 57.355 56.100 -0.017 0.000 0.967 73 R CB -0.163 30.127 30.300 -0.017 0.000 0.861 73 R HN 0.423 nan 8.270 nan 0.000 0.442 74 R N -1.070 119.417 120.500 -0.021 0.000 2.297 74 R HA 0.079 4.419 4.340 0.000 0.000 0.197 74 R C 1.169 177.455 176.300 -0.023 0.000 0.943 74 R CA 0.548 56.635 56.100 -0.023 0.000 1.038 74 R CB 0.374 30.657 30.300 -0.027 0.000 0.957 74 R HN 0.550 nan 8.270 nan 0.000 0.484 75 G N 1.755 110.541 108.800 -0.022 0.000 2.184 75 G HA2 -0.377 3.583 3.960 0.000 0.000 0.264 75 G HA3 -0.377 3.583 3.960 0.000 0.000 0.264 75 G C 0.894 175.778 174.900 -0.027 0.000 0.975 75 G CA 0.811 45.898 45.100 -0.022 0.000 0.642 75 G HN 0.575 nan 8.290 nan 0.000 0.536 76 Q N -0.257 119.525 119.800 -0.031 0.000 2.424 76 Q HA 0.372 4.712 4.340 0.000 0.000 0.204 76 Q C 2.371 178.346 176.000 -0.041 0.000 0.933 76 Q CA 0.796 56.575 55.803 -0.039 0.000 0.929 76 Q CB -0.055 28.657 28.738 -0.043 0.000 1.037 76 Q HN 0.699 nan 8.270 nan 0.000 0.511 77 L N 2.131 123.336 121.223 -0.031 0.000 2.010 77 L HA -0.299 4.041 4.340 0.000 0.000 0.219 77 L C 1.785 178.638 176.870 -0.028 0.000 1.077 77 L CA 2.486 57.312 54.840 -0.024 0.000 0.773 77 L CB -0.386 41.664 42.059 -0.014 0.000 0.892 77 L HN 0.193 nan 8.230 nan 0.000 0.436 78 E N -0.902 119.281 120.200 -0.028 0.000 2.077 78 E HA -0.232 4.118 4.350 0.000 0.000 0.193 78 E C 2.161 178.732 176.600 -0.049 0.000 0.989 78 E CA 1.237 57.618 56.400 -0.031 0.000 0.800 78 E CB -0.370 29.315 29.700 -0.026 0.000 0.746 78 E HN 0.538 nan 8.360 nan 0.000 0.452 79 E N 0.840 121.007 120.200 -0.056 0.000 2.268 79 E HA -0.122 4.228 4.350 0.000 0.000 0.195 79 E C 1.933 178.470 176.600 -0.106 0.000 0.995 79 E CA 0.490 56.847 56.400 -0.072 0.000 0.836 79 E CB 0.288 29.950 29.700 -0.063 0.000 0.763 79 E HN 0.129 nan 8.360 nan 0.000 0.491 80 V N -0.619 119.230 119.914 -0.109 0.000 2.302 80 V HA -0.030 4.090 4.120 0.000 0.000 0.243 80 V C 1.798 177.747 176.094 -0.243 0.000 1.036 80 V CA 1.722 63.925 62.300 -0.162 0.000 1.020 80 V CB 0.162 31.921 31.823 -0.106 0.000 0.657 80 V HN 0.489 nan 8.190 nan 0.000 0.453 81 G N -2.530 106.182 108.800 -0.146 0.000 4.470 81 G HA2 0.420 4.380 3.960 0.000 0.000 0.220 81 G HA3 0.420 4.380 3.960 0.000 0.000 0.220 81 G C 0.500 175.409 174.900 0.015 0.000 0.780 81 G CA 0.204 45.225 45.100 -0.132 0.000 0.977 81 G HN 1.245 nan 8.290 nan 0.000 0.749 82 G N -0.362 108.446 108.800 0.013 0.000 2.693 82 G HA2 -0.013 3.947 3.960 0.000 0.000 0.226 82 G HA3 -0.013 3.947 3.960 0.000 0.000 0.226 82 G C 0.850 175.786 174.900 0.060 0.000 1.354 82 G CA 0.511 45.629 45.100 0.030 0.000 0.873 82 G HN 0.949 nan 8.290 nan 0.000 0.562 83 T N 1.050 115.629 114.554 0.042 0.000 2.985 83 T HA 0.265 4.615 4.350 0.000 0.000 0.266 83 T C 2.802 177.529 174.700 0.045 0.000 1.076 83 T CA 2.090 64.213 62.100 0.038 0.000 1.135 83 T CB -0.354 68.526 68.868 0.019 0.000 0.890 83 T HN 1.525 nan 8.240 nan 0.000 0.480 84 A N 0.726 123.579 122.820 0.054 0.000 1.940 84 A HA -0.136 4.184 4.320 0.000 0.000 0.219 84 A C 2.055 179.687 177.584 0.081 0.000 1.176 84 A CA 1.458 53.529 52.037 0.055 0.000 0.631 84 A CB -0.884 18.149 19.000 0.055 0.000 0.814 84 A HN 0.596 nan 8.150 nan 0.000 0.446 85 Y N 0.102 120.396 120.300 -0.009 0.000 2.286 85 Y HA 0.029 4.579 4.550 0.000 0.000 0.293 85 Y C 1.900 177.800 175.900 -0.001 0.000 1.124 85 Y CA 1.284 59.380 58.100 -0.007 0.000 1.178 85 Y CB -0.154 38.295 38.460 -0.019 0.000 1.010 85 Y HN 0.199 nan 8.280 nan 0.000 0.536 86 L N -0.441 120.807 121.223 0.041 0.000 2.046 86 L HA -0.248 4.092 4.340 0.000 0.000 0.208 86 L C 2.249 179.070 176.870 -0.080 0.000 1.077 86 L CA 1.318 56.142 54.840 -0.026 0.000 0.747 86 L CB -0.619 41.457 42.059 0.029 0.000 0.896 86 L HN 0.268 nan 8.230 nan 0.000 0.432 87 L N -0.729 120.462 121.223 -0.053 0.000 2.217 87 L HA -0.159 4.181 4.340 0.000 0.000 0.211 87 L C 2.668 179.489 176.870 -0.082 0.000 1.107 87 L CA 0.632 55.442 54.840 -0.051 0.000 0.783 87 L CB -0.493 41.552 42.059 -0.023 0.000 0.919 87 L HN 0.373 nan 8.230 nan 0.000 0.442 88 Q N 0.694 120.415 119.800 -0.132 0.000 2.230 88 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 88 Q C 2.161 178.037 176.000 -0.206 0.000 0.963 88 Q CA 1.257 56.964 55.803 -0.161 0.000 0.866 88 Q CB 0.116 28.743 28.738 -0.185 0.000 0.931 88 Q HN 0.559 nan 8.270 nan 0.000 0.452 89 L N -0.104 120.958 121.223 -0.268 0.000 2.240 89 L HA -0.070 4.270 4.340 0.000 0.000 0.211 89 L C 2.402 179.206 176.870 -0.110 0.000 1.106 89 L CA 0.592 55.305 54.840 -0.212 0.000 0.793 89 L CB -0.203 41.724 42.059 -0.219 0.000 0.927 89 L HN 0.070 nan 8.230 nan 0.000 0.446 90 S N 0.332 115.981 115.700 -0.084 0.000 2.355 90 S HA -0.178 4.292 4.470 0.000 0.000 0.222 90 S C 1.717 176.294 174.600 -0.038 0.000 1.031 90 S CA 1.567 59.739 58.200 -0.046 0.000 0.993 90 S CB -0.162 63.018 63.200 -0.032 0.000 0.859 90 S HN 0.598 nan 8.310 nan 0.000 0.453 91 E N 1.514 121.687 120.200 -0.045 0.000 2.427 91 E HA 0.155 4.505 4.350 0.000 0.000 0.196 91 E C 1.864 178.443 176.600 -0.036 0.000 1.028 91 E CA 0.659 57.040 56.400 -0.032 0.000 0.864 91 E CB -0.210 29.472 29.700 -0.029 0.000 0.813 91 E HN 0.436 nan 8.360 nan 0.000 0.514 92 A N 1.548 124.334 122.820 -0.056 0.000 1.902 92 A HA -0.067 4.253 4.320 0.000 0.000 0.217 92 A C 1.498 179.052 177.584 -0.050 0.000 1.181 92 A CA 1.402 53.402 52.037 -0.061 0.000 0.623 92 A CB -0.575 18.371 19.000 -0.091 0.000 0.818 92 A HN 0.293 nan 8.150 nan 0.000 0.443 93 T N 0.265 114.792 114.554 -0.044 0.000 2.829 93 T HA 0.472 4.822 4.350 0.000 0.000 0.282 93 T C -1.916 172.799 174.700 0.026 0.000 0.990 93 T CA -1.092 61.000 62.100 -0.013 0.000 1.028 93 T CB 1.779 70.638 68.868 -0.014 0.000 0.951 93 T HN 0.213 nan 8.240 nan 0.000 0.460 94 P HA 0.150 nan 4.420 nan 0.000 0.238 94 P C 0.842 178.187 177.300 0.075 0.000 1.183 94 P CA 0.250 63.385 63.100 0.059 0.000 0.813 94 P CB 0.410 32.148 31.700 0.063 0.000 0.944 95 T N -1.831 112.792 114.554 0.116 0.000 3.075 95 T HA 0.435 4.785 4.350 0.000 0.000 0.251 95 T C 1.211 175.958 174.700 0.078 0.000 0.979 95 T CA 0.691 62.852 62.100 0.101 0.000 1.033 95 T CB -0.272 68.683 68.868 0.144 0.000 1.104 95 T HN 0.051 nan 8.240 nan 0.000 0.473 96 A N 1.047 123.946 122.820 0.133 0.000 3.396 96 A HA -0.178 4.142 4.320 0.000 0.000 0.267 96 A C 1.678 179.301 177.584 0.064 0.000 1.139 96 A CA 1.524 53.631 52.037 0.115 0.000 1.115 96 A CB -2.178 16.862 19.000 0.067 0.000 1.133 96 A HN 0.974 nan 8.150 nan 0.000 0.920 97 A N -2.017 120.778 122.820 -0.042 0.000 2.167 97 A HA 0.353 4.673 4.320 0.000 0.000 0.214 97 A C 1.180 178.545 177.584 -0.365 0.000 1.151 97 A CA 1.518 53.403 52.037 -0.253 0.000 0.735 97 A CB -0.399 18.343 19.000 -0.431 0.000 0.802 97 A HN 1.039 nan 8.150 nan 0.000 0.467 98 Y N -1.031 119.338 120.300 0.115 0.000 2.658 98 Y HA 0.423 4.973 4.550 0.000 0.000 0.276 98 Y C 2.056 178.062 175.900 0.176 0.000 1.167 98 Y CA -0.176 57.969 58.100 0.076 0.000 1.230 98 Y CB -0.246 38.186 38.460 -0.047 0.000 1.144 98 Y HN 0.294 nan 8.280 nan 0.000 0.529 99 A N 0.599 123.580 122.820 0.268 0.000 1.884 99 A HA -0.323 3.997 4.320 0.000 0.000 0.219 99 A C 2.134 179.839 177.584 0.201 0.000 1.197 99 A CA 2.393 54.584 52.037 0.256 0.000 0.637 99 A CB -0.451 18.643 19.000 0.157 0.000 0.827 99 A HN 0.575 nan 8.150 nan 0.000 0.450 100 E N -1.490 118.792 120.200 0.137 0.000 2.110 100 E HA -0.279 4.071 4.350 0.000 0.000 0.193 100 E C 1.870 178.517 176.600 0.079 0.000 0.988 100 E CA 1.390 57.846 56.400 0.095 0.000 0.804 100 E CB -0.228 29.516 29.700 0.072 0.000 0.745 100 E HN 0.853 nan 8.360 nan 0.000 0.458 101 H N -0.731 118.331 119.070 -0.012 0.000 2.290 101 H HA -0.184 4.372 4.556 0.000 0.000 0.298 101 H C 1.564 176.805 175.328 -0.146 0.000 1.087 101 H CA 2.377 58.350 56.048 -0.125 0.000 1.291 101 H CB -0.468 29.147 29.762 -0.244 0.000 1.369 101 H HN 0.269 nan 8.280 nan 0.000 0.492 102 Y N -0.207 120.033 120.300 -0.099 0.000 2.293 102 Y HA -0.070 4.480 4.550 0.000 0.000 0.291 102 Y C 2.809 178.607 175.900 -0.169 0.000 1.137 102 Y CA 0.600 58.591 58.100 -0.182 0.000 1.202 102 Y CB -0.294 38.158 38.460 -0.013 0.000 0.990 102 Y HN 0.424 nan 8.280 nan 0.000 0.537 103 A N 0.278 123.118 122.820 0.034 0.000 1.930 103 A HA -0.202 4.118 4.320 0.000 0.000 0.217 103 A C 2.118 179.652 177.584 -0.085 0.000 1.175 103 A CA 1.630 53.641 52.037 -0.042 0.000 0.627 103 A CB -0.585 18.419 19.000 0.006 0.000 0.815 103 A HN 0.343 nan 8.150 nan 0.000 0.443 104 R N 0.049 120.499 120.500 -0.084 0.000 2.103 104 R HA -0.143 4.197 4.340 0.000 0.000 0.242 104 R C 1.819 178.053 176.300 -0.110 0.000 1.142 104 R CA 1.935 57.985 56.100 -0.084 0.000 0.960 104 R CB -0.469 29.780 30.300 -0.085 0.000 0.858 104 R HN 0.485 nan 8.270 nan 0.000 0.439 105 I N -0.109 120.357 120.570 -0.174 0.000 2.142 105 I HA -0.228 3.942 4.170 0.000 0.000 0.240 105 I C 2.281 178.332 176.117 -0.109 0.000 1.078 105 I CA 1.219 62.431 61.300 -0.148 0.000 1.343 105 I CB -1.263 36.636 38.000 -0.170 0.000 1.046 105 I HN 0.041 nan 8.210 nan 0.000 0.405 106 V N 1.537 121.363 119.914 -0.147 0.000 2.287 106 V HA -0.268 3.852 4.120 0.000 0.000 0.248 106 V C 2.864 178.882 176.094 -0.126 0.000 1.053 106 V CA 1.947 64.118 62.300 -0.215 0.000 1.027 106 V CB -1.189 30.364 31.823 -0.451 0.000 0.646 106 V HN 0.483 nan 8.190 nan 0.000 0.447 107 A N -0.671 122.101 122.820 -0.081 0.000 1.930 107 A HA -0.221 4.099 4.320 0.000 0.000 0.217 107 A C 2.186 179.829 177.584 0.098 0.000 1.175 107 A CA 1.779 53.852 52.037 0.060 0.000 0.627 107 A CB -0.410 18.618 19.000 0.046 0.000 0.815 107 A HN 0.634 nan 8.150 nan 0.000 0.443 108 E N -0.061 120.152 120.200 0.021 0.000 2.047 108 E HA -0.151 4.199 4.350 0.000 0.000 0.191 108 E C 1.902 178.515 176.600 0.021 0.000 0.987 108 E CA 1.182 57.587 56.400 0.007 0.000 0.799 108 E CB -0.144 29.542 29.700 -0.023 0.000 0.752 108 E HN 0.535 nan 8.360 nan 0.000 0.449 109 K N -0.011 120.405 120.400 0.027 0.000 2.283 109 K HA -0.153 4.167 4.320 0.000 0.000 0.202 109 K C 1.808 178.491 176.600 0.137 0.000 1.048 109 K CA 0.779 57.093 56.287 0.045 0.000 0.948 109 K CB -0.130 32.376 32.500 0.011 0.000 0.742 109 K HN 0.235 nan 8.250 nan 0.000 0.458 110 W N 2.507 123.783 121.300 -0.040 0.000 2.388 110 W HA -0.109 4.551 4.660 0.000 0.000 0.294 110 W C 1.820 178.338 176.519 -0.002 0.000 1.212 110 W CA 1.289 58.627 57.345 -0.012 0.000 1.271 110 W CB -0.548 28.890 29.460 -0.037 0.000 1.126 110 W HN -0.106 nan 8.180 nan 0.000 0.535 111 T N 1.669 116.171 114.554 -0.087 0.000 2.674 111 T HA -0.241 4.109 4.350 0.000 0.000 0.265 111 T C 2.027 176.632 174.700 -0.157 0.000 1.039 111 T CA 2.170 64.133 62.100 -0.228 0.000 1.150 111 T CB -0.770 68.022 68.868 -0.126 0.000 0.864 111 T HN 0.105 nan 8.240 nan 0.000 0.427 112 L N 0.386 121.569 121.223 -0.066 0.000 2.013 112 L HA -0.187 4.153 4.340 0.000 0.000 0.212 112 L C 2.950 179.802 176.870 -0.031 0.000 1.073 112 L CA 1.576 56.392 54.840 -0.041 0.000 0.753 112 L CB -0.556 41.493 42.059 -0.016 0.000 0.890 112 L HN 0.198 nan 8.230 nan 0.000 0.432 113 R N 0.216 120.716 120.500 0.001 0.000 2.091 113 R HA -0.181 4.159 4.340 0.000 0.000 0.238 113 R C 2.325 178.613 176.300 -0.019 0.000 1.136 113 R CA 1.854 57.981 56.100 0.045 0.000 0.959 113 R CB -0.283 30.123 30.300 0.176 0.000 0.856 113 R HN 0.510 nan 8.270 nan 0.000 0.437 114 R N 0.374 120.787 120.500 -0.145 0.000 2.307 114 R HA -0.008 4.332 4.340 0.000 0.000 0.199 114 R C 1.936 178.166 176.300 -0.118 0.000 1.000 114 R CA 0.515 56.516 56.100 -0.165 0.000 1.023 114 R CB -0.275 29.835 30.300 -0.317 0.000 0.908 114 R HN 0.120 nan 8.270 nan 0.000 0.473 115 L N 1.426 122.590 121.223 -0.100 0.000 2.044 115 L HA -0.025 4.315 4.340 0.000 0.000 0.205 115 L C 2.092 178.943 176.870 -0.033 0.000 1.075 115 L CA 1.407 56.208 54.840 -0.065 0.000 0.747 115 L CB -0.239 41.786 42.059 -0.058 0.000 0.903 115 L HN 0.078 nan 8.230 nan 0.000 0.435 116 I N -0.196 120.364 120.570 -0.017 0.000 2.113 116 I HA -0.384 3.786 4.170 0.000 0.000 0.242 116 I C 2.561 178.683 176.117 0.009 0.000 1.064 116 I CA 2.002 63.305 61.300 0.005 0.000 1.320 116 I CB -1.262 36.752 38.000 0.023 0.000 1.028 116 I HN 0.562 nan 8.210 nan 0.000 0.406 117 Q N 0.730 120.533 119.800 0.006 0.000 2.050 117 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 117 Q C 2.370 178.372 176.000 0.003 0.000 0.980 117 Q CA 2.157 57.967 55.803 0.012 0.000 0.840 117 Q CB -0.006 28.740 28.738 0.014 0.000 0.898 117 Q HN 0.520 nan 8.270 nan 0.000 0.424 118 A N 0.867 123.679 122.820 -0.014 0.000 1.883 118 A HA -0.175 4.145 4.320 0.000 0.000 0.217 118 A C 2.304 179.887 177.584 -0.001 0.000 1.186 118 A CA 1.908 53.936 52.037 -0.014 0.000 0.624 118 A CB -1.086 17.895 19.000 -0.032 0.000 0.822 118 A HN 0.566 nan 8.150 nan 0.000 0.444 119 A N -0.530 122.290 122.820 -0.000 0.000 1.908 119 A HA 0.069 4.389 4.320 0.000 0.000 0.218 119 A C 2.450 180.051 177.584 0.028 0.000 1.181 119 A CA 2.119 54.162 52.037 0.011 0.000 0.627 119 A CB -1.492 17.514 19.000 0.009 0.000 0.818 119 A HN 0.793 nan 8.150 nan 0.000 0.445 120 G N -0.541 108.277 108.800 0.030 0.000 2.446 120 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 120 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 120 G C 1.433 176.361 174.900 0.048 0.000 1.168 120 G CA 1.074 46.199 45.100 0.042 0.000 0.771 120 G HN 0.657 nan 8.290 nan 0.000 0.551 121 E N 0.492 120.712 120.200 0.033 0.000 2.077 121 E HA -0.028 4.322 4.350 0.000 0.000 0.193 121 E C 2.932 179.554 176.600 0.037 0.000 0.989 121 E CA 0.738 57.157 56.400 0.032 0.000 0.800 121 E CB -0.191 29.520 29.700 0.020 0.000 0.746 121 E HN 0.411 nan 8.360 nan 0.000 0.452 122 A N 1.187 124.023 122.820 0.028 0.000 1.865 122 A HA -0.238 4.082 4.320 0.000 0.000 0.217 122 A C 2.199 179.804 177.584 0.036 0.000 1.191 122 A CA 1.640 53.690 52.037 0.021 0.000 0.623 122 A CB -0.550 18.455 19.000 0.008 0.000 0.826 122 A HN 0.142 nan 8.150 nan 0.000 0.444 123 M N -1.463 118.177 119.600 0.066 0.000 2.080 123 M HA -0.180 4.300 4.480 0.000 0.000 0.260 123 M C 2.446 178.891 176.300 0.241 0.000 1.068 123 M CA 1.914 57.293 55.300 0.132 0.000 1.109 123 M CB -0.338 32.385 32.600 0.204 0.000 1.342 123 M HN 0.434 nan 8.290 nan 0.000 0.405 124 R N 0.705 121.314 120.500 0.182 0.000 2.148 124 R HA -0.098 4.242 4.340 0.000 0.000 0.227 124 R C 1.899 178.279 176.300 0.132 0.000 1.103 124 R CA 1.067 57.268 56.100 0.169 0.000 0.983 124 R CB -0.180 30.170 30.300 0.084 0.000 0.874 124 R HN 0.401 nan 8.270 nan 0.000 0.451 125 L N -0.177 121.095 121.223 0.082 0.000 2.044 125 L HA -0.085 4.255 4.340 0.000 0.000 0.205 125 L C 2.671 179.563 176.870 0.037 0.000 1.075 125 L CA 1.272 56.141 54.840 0.049 0.000 0.747 125 L CB -0.506 41.568 42.059 0.024 0.000 0.903 125 L HN 0.218 nan 8.230 nan 0.000 0.435 126 A N -0.724 122.099 122.820 0.004 0.000 1.908 126 A HA -0.256 4.064 4.320 0.000 0.000 0.218 126 A C 2.058 179.591 177.584 -0.086 0.000 1.181 126 A CA 1.521 53.515 52.037 -0.072 0.000 0.627 126 A CB -0.954 17.956 19.000 -0.151 0.000 0.818 126 A HN 0.394 nan 8.150 nan 0.000 0.445 127 Y N 0.042 120.342 120.300 0.001 0.000 2.224 127 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 127 Y C 2.552 178.453 175.900 0.001 0.000 1.146 127 Y CA 1.835 59.935 58.100 0.001 0.000 1.182 127 Y CB -0.109 38.352 38.460 0.002 0.000 0.983 127 Y HN 0.427 nan 8.280 nan 0.000 0.524 128 E N -0.092 120.199 120.200 0.151 0.000 2.107 128 E HA -0.140 4.210 4.350 0.000 0.000 0.191 128 E C -0.014 176.616 176.600 0.050 0.000 0.982 128 E CA 0.861 57.313 56.400 0.087 0.000 0.809 128 E CB 0.009 29.748 29.700 0.066 0.000 0.756 128 E HN 0.386 nan 8.360 nan 0.000 0.459 129 E N -0.918 119.301 120.200 0.032 0.000 2.246 129 E HA -0.279 4.071 4.350 0.000 0.000 0.211 129 E C 0.443 177.051 176.600 0.014 0.000 1.278 129 E CA 0.013 56.420 56.400 0.012 0.000 0.694 129 E CB -1.179 28.526 29.700 0.008 0.000 1.166 129 E HN 0.374 nan 8.360 nan 0.000 0.370 130 A N 0.679 123.508 122.820 0.015 0.000 1.840 130 A HA 0.172 4.492 4.320 0.000 0.000 0.214 130 A C 1.420 179.009 177.584 0.008 0.000 1.198 130 A CA 1.571 53.616 52.037 0.013 0.000 0.608 130 A CB -0.177 18.832 19.000 0.015 0.000 0.839 130 A HN 0.476 nan 8.150 nan 0.000 0.443 131 G N -1.022 107.781 108.800 0.005 0.000 2.606 131 G HA2 0.436 4.396 3.960 0.000 0.000 0.262 131 G HA3 0.436 4.396 3.960 0.000 0.000 0.262 131 G C 0.473 175.372 174.900 -0.000 0.000 1.394 131 G CA 0.447 45.548 45.100 0.002 0.000 1.044 131 G HN 0.875 nan 8.290 nan 0.000 0.553 132 S N -1.247 114.452 115.700 -0.002 0.000 2.617 132 S HA 0.124 4.594 4.470 0.000 0.000 0.259 132 S C 1.554 176.150 174.600 -0.007 0.000 1.301 132 S CA -0.057 58.141 58.200 -0.004 0.000 0.984 132 S CB 0.880 64.078 63.200 -0.004 0.000 0.954 132 S HN 0.641 nan 8.310 nan 0.000 0.572 133 L N 0.833 122.051 121.223 -0.009 0.000 1.989 133 L HA -0.067 4.273 4.340 0.000 0.000 0.211 133 L C 1.823 178.685 176.870 -0.012 0.000 1.071 133 L CA 2.243 57.075 54.840 -0.013 0.000 0.749 133 L CB -1.234 40.817 42.059 -0.014 0.000 0.890 133 L HN 0.758 nan 8.230 nan 0.000 0.431 134 D N -0.267 120.128 120.400 -0.009 0.000 2.116 134 D HA -0.218 4.422 4.640 0.000 0.000 0.193 134 D C 2.110 178.405 176.300 -0.007 0.000 0.998 134 D CA 1.737 55.732 54.000 -0.008 0.000 0.836 134 D CB -0.173 40.623 40.800 -0.006 0.000 0.951 134 D HN 0.520 nan 8.370 nan 0.000 0.449 135 E N -0.056 120.141 120.200 -0.006 0.000 2.085 135 E HA -0.133 4.217 4.350 0.000 0.000 0.194 135 E C 2.313 178.910 176.600 -0.005 0.000 0.994 135 E CA 0.646 57.044 56.400 -0.004 0.000 0.801 135 E CB -0.083 29.616 29.700 -0.002 0.000 0.743 135 E HN 0.335 nan 8.360 nan 0.000 0.453 136 I N 0.757 121.322 120.570 -0.007 0.000 2.202 136 I HA -0.266 3.904 4.170 0.000 0.000 0.242 136 I C 2.410 178.519 176.117 -0.012 0.000 1.091 136 I CA 0.869 62.164 61.300 -0.009 0.000 1.368 136 I CB -0.255 37.737 38.000 -0.014 0.000 1.058 136 I HN 0.091 nan 8.210 nan 0.000 0.410 137 L N 0.552 121.766 121.223 -0.015 0.000 1.990 137 L HA -0.300 4.040 4.340 0.000 0.000 0.213 137 L C 2.329 179.191 176.870 -0.012 0.000 1.072 137 L CA 1.888 56.719 54.840 -0.016 0.000 0.755 137 L CB -0.554 41.495 42.059 -0.016 0.000 0.889 137 L HN 0.303 nan 8.230 nan 0.000 0.432 138 D N -0.993 119.401 120.400 -0.010 0.000 2.092 138 D HA -0.182 4.458 4.640 0.000 0.000 0.193 138 D C 1.995 178.291 176.300 -0.007 0.000 0.994 138 D CA 1.927 55.922 54.000 -0.008 0.000 0.828 138 D CB 0.085 40.882 40.800 -0.006 0.000 0.963 138 D HN 0.174 nan 8.370 nan 0.000 0.450 139 T N -0.338 114.213 114.554 -0.005 0.000 2.737 139 T HA -0.060 4.290 4.350 0.000 0.000 0.265 139 T C 1.964 176.661 174.700 -0.005 0.000 1.038 139 T CA 1.558 63.656 62.100 -0.004 0.000 1.144 139 T CB -0.614 68.254 68.868 -0.000 0.000 0.866 139 T HN 0.254 nan 8.240 nan 0.000 0.434 140 A N 1.534 124.351 122.820 -0.006 0.000 1.902 140 A HA 0.095 4.415 4.320 0.000 0.000 0.217 140 A C 2.604 180.182 177.584 -0.010 0.000 1.181 140 A CA 1.958 53.991 52.037 -0.006 0.000 0.623 140 A CB -1.471 17.524 19.000 -0.009 0.000 0.818 140 A HN 0.506 nan 8.150 nan 0.000 0.443 141 G N -0.193 108.600 108.800 -0.012 0.000 2.480 141 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 141 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 141 G C 1.675 176.566 174.900 -0.014 0.000 1.200 141 G CA 1.194 46.286 45.100 -0.013 0.000 0.782 141 G HN 0.573 nan 8.290 nan 0.000 0.554 142 K N 0.434 120.827 120.400 -0.012 0.000 2.063 142 K HA -0.073 4.247 4.320 0.000 0.000 0.208 142 K C 2.576 179.166 176.600 -0.016 0.000 1.048 142 K CA 1.237 57.516 56.287 -0.013 0.000 0.928 142 K CB -0.152 32.342 32.500 -0.010 0.000 0.713 142 K HN 0.217 nan 8.250 nan 0.000 0.442 143 K N 0.793 121.184 120.400 -0.015 0.000 2.001 143 K HA -0.179 4.141 4.320 0.000 0.000 0.214 143 K C 2.138 178.722 176.600 -0.027 0.000 1.050 143 K CA 1.728 58.004 56.287 -0.018 0.000 0.934 143 K CB -0.273 32.220 32.500 -0.011 0.000 0.718 143 K HN 0.120 nan 8.250 nan 0.000 0.443 144 I N 1.080 121.636 120.570 -0.023 0.000 2.202 144 I HA -0.273 3.897 4.170 0.000 0.000 0.242 144 I C 2.174 178.272 176.117 -0.032 0.000 1.091 144 I CA 1.113 62.396 61.300 -0.028 0.000 1.368 144 I CB -0.213 37.774 38.000 -0.021 0.000 1.058 144 I HN 0.142 nan 8.210 nan 0.000 0.410 145 L N 0.250 121.457 121.223 -0.026 0.000 2.265 145 L HA -0.183 4.157 4.340 0.000 0.000 0.215 145 L C 2.167 179.018 176.870 -0.031 0.000 1.117 145 L CA 1.214 56.038 54.840 -0.026 0.000 0.782 145 L CB -0.531 41.516 42.059 -0.020 0.000 0.914 145 L HN 0.300 nan 8.230 nan 0.000 0.441 146 E N -0.562 119.617 120.200 -0.034 0.000 2.358 146 E HA -0.029 4.321 4.350 0.000 0.000 0.195 146 E C 0.425 176.991 176.600 -0.057 0.000 1.010 146 E CA -0.026 56.351 56.400 -0.039 0.000 0.856 146 E CB 0.305 29.985 29.700 -0.034 0.000 0.795 146 E HN 0.191 nan 8.360 nan 0.000 0.504 147 V N 1.538 121.410 119.914 -0.069 0.000 2.521 147 V HA 0.339 4.459 4.120 0.000 0.000 0.286 147 V C 0.262 176.304 176.094 -0.088 0.000 1.034 147 V CA 0.075 62.314 62.300 -0.101 0.000 1.045 147 V CB 0.780 32.536 31.823 -0.111 0.000 0.974 147 V HN 0.180 nan 8.190 nan 0.000 0.480 148 A N 3.722 126.480 122.820 -0.103 0.000 2.529 148 A HA 0.714 5.034 4.320 0.000 0.000 0.296 148 A C 0.404 177.937 177.584 -0.085 0.000 1.205 148 A CA -0.684 51.308 52.037 -0.075 0.000 0.671 148 A CB 0.704 19.675 19.000 -0.048 0.000 1.301 148 A HN 0.583 nan 8.150 nan 0.000 0.450 149 L N 0.151 121.346 121.223 -0.047 0.000 1.989 149 L HA -0.052 4.288 4.340 0.000 0.000 0.211 149 L C 1.561 178.431 176.870 -0.001 0.000 1.071 149 L CA 2.244 57.071 54.840 -0.021 0.000 0.749 149 L CB -0.281 41.779 42.059 0.001 0.000 0.890 149 L HN 0.978 nan 8.230 nan 0.000 0.431 150 T N -4.127 110.430 114.554 0.006 0.000 2.910 150 T HA 0.226 4.576 4.350 0.000 0.000 0.287 150 T C -0.337 174.369 174.700 0.010 0.000 1.050 150 T CA -0.999 61.122 62.100 0.035 0.000 1.011 150 T CB 1.612 70.513 68.868 0.055 0.000 1.195 150 T HN -0.019 nan 8.240 nan 0.000 0.540 151 K N 0.771 121.191 120.400 0.033 0.000 2.513 151 K HA -0.013 4.307 4.320 0.000 0.000 0.275 151 K C -0.021 176.584 176.600 0.007 0.000 1.025 151 K CA 0.440 56.741 56.287 0.022 0.000 1.125 151 K CB -0.149 32.378 32.500 0.045 0.000 0.843 151 K HN 0.687 nan 8.250 nan 0.000 0.486 156 A N 1.735 124.557 122.820 0.003 0.000 2.289 156 A HA 0.671 4.991 4.320 0.000 0.000 0.298 156 A C -0.658 176.929 177.584 0.006 0.000 1.208 156 A CA -0.133 51.907 52.037 0.004 0.000 0.845 156 A CB 0.368 19.369 19.000 0.002 0.000 1.125 156 A HN 0.240 nan 8.150 nan 0.000 0.517 157 R N 2.891 123.396 120.500 0.008 0.000 2.460 157 R HA 0.515 4.855 4.340 0.000 0.000 0.303 157 R C -2.561 173.747 176.300 0.013 0.000 0.968 157 R CA -1.657 54.449 56.100 0.011 0.000 0.889 157 R CB 1.264 31.573 30.300 0.014 0.000 1.123 157 R HN 0.580 nan 8.270 nan 0.000 0.455 158 P HA 0.071 nan 4.420 nan 0.000 0.279 158 P C 0.325 177.641 177.300 0.027 0.000 1.239 158 P CA -0.478 62.632 63.100 0.017 0.000 0.789 158 P CB 0.857 32.566 31.700 0.015 0.000 0.933 159 M N 2.970 122.587 119.600 0.028 0.000 2.116 159 M HA -0.227 4.253 4.480 0.000 0.000 0.255 159 M C 2.224 178.557 176.300 0.055 0.000 1.075 159 M CA 1.913 57.235 55.300 0.037 0.000 1.087 159 M CB -0.798 31.821 32.600 0.032 0.000 1.340 159 M HN 0.415 nan 8.290 nan 0.000 0.402 160 R N -0.171 120.360 120.500 0.053 0.000 2.113 160 R HA -0.234 4.106 4.340 0.000 0.000 0.244 160 R C 1.969 178.327 176.300 0.098 0.000 1.142 160 R CA 2.430 58.572 56.100 0.069 0.000 0.953 160 R CB -0.440 29.888 30.300 0.047 0.000 0.860 160 R HN 0.595 nan 8.270 nan 0.000 0.438 161 E N 0.209 120.451 120.200 0.069 0.000 2.072 161 E HA -0.152 4.198 4.350 0.000 0.000 0.191 161 E C 2.166 178.837 176.600 0.118 0.000 0.985 161 E CA 1.280 57.725 56.400 0.074 0.000 0.801 161 E CB -0.066 29.650 29.700 0.027 0.000 0.750 161 E HN 0.367 nan 8.360 nan 0.000 0.452 162 L N 0.533 121.808 121.223 0.086 0.000 2.046 162 L HA -0.177 4.163 4.340 0.000 0.000 0.208 162 L C 2.486 179.414 176.870 0.097 0.000 1.077 162 L CA 0.730 55.615 54.840 0.074 0.000 0.747 162 L CB -0.470 41.614 42.059 0.041 0.000 0.896 162 L HN 0.048 nan 8.230 nan 0.000 0.432 163 V N -0.669 119.318 119.914 0.121 0.000 2.343 163 V HA -0.331 3.789 4.120 0.000 0.000 0.247 163 V C 2.563 178.821 176.094 0.273 0.000 1.051 163 V CA 1.875 64.276 62.300 0.169 0.000 1.036 163 V CB -0.833 31.099 31.823 0.181 0.000 0.654 163 V HN 0.535 nan 8.190 nan 0.000 0.451 164 H N 0.773 119.941 119.070 0.164 0.000 2.290 164 H HA -0.187 4.369 4.556 0.000 0.000 0.298 164 H C 2.336 177.769 175.328 0.174 0.000 1.087 164 H CA 2.328 58.478 56.048 0.172 0.000 1.291 164 H CB 0.070 29.889 29.762 0.095 0.000 1.369 164 H HN 0.553 nan 8.280 nan 0.000 0.492 165 E N -0.653 119.715 120.200 0.280 0.000 2.204 165 E HA -0.098 4.252 4.350 0.000 0.000 0.194 165 E C 2.148 178.802 176.600 0.090 0.000 0.989 165 E CA 1.156 57.669 56.400 0.189 0.000 0.824 165 E CB 0.079 29.865 29.700 0.142 0.000 0.756 165 E HN 0.442 nan 8.360 nan 0.000 0.477 166 T N 0.523 115.090 114.554 0.021 0.000 2.746 166 T HA -0.141 4.209 4.350 0.000 0.000 0.267 166 T C 1.345 175.907 174.700 -0.230 0.000 1.039 166 T CA 1.098 63.108 62.100 -0.149 0.000 1.142 166 T CB -0.253 68.454 68.868 -0.268 0.000 0.866 166 T HN 0.143 nan 8.240 nan 0.000 0.444 167 F N 1.348 121.279 119.950 -0.031 0.000 2.456 167 F HA 0.087 4.614 4.527 0.000 0.000 0.298 167 F C 2.392 178.159 175.800 -0.055 0.000 1.104 167 F CA 0.526 58.491 58.000 -0.059 0.000 1.435 167 F CB -0.281 38.649 39.000 -0.117 0.000 1.078 167 F HN 0.220 nan 8.300 nan 0.000 0.546 168 E N -0.854 119.402 120.200 0.093 0.000 2.106 168 E HA -0.241 4.109 4.350 0.000 0.000 0.192 168 E C 2.022 178.652 176.600 0.049 0.000 0.984 168 E CA 1.029 57.470 56.400 0.069 0.000 0.806 168 E CB -0.357 29.407 29.700 0.107 0.000 0.750 168 E HN 0.456 nan 8.360 nan 0.000 0.458 169 H N 0.998 120.048 119.070 -0.034 0.000 2.357 169 H HA -0.040 4.516 4.556 0.000 0.000 0.301 169 H C 2.060 177.336 175.328 -0.088 0.000 1.082 169 H CA 1.165 57.172 56.048 -0.068 0.000 1.342 169 H CB 0.073 29.788 29.762 -0.079 0.000 1.389 169 H HN 0.138 nan 8.280 nan 0.000 0.511 170 I N 0.744 121.371 120.570 0.094 0.000 2.202 170 I HA -0.218 3.952 4.170 0.000 0.000 0.242 170 I C 2.581 178.714 176.117 0.027 0.000 1.091 170 I CA 1.034 62.365 61.300 0.052 0.000 1.368 170 I CB -0.193 37.824 38.000 0.029 0.000 1.058 170 I HN 0.186 nan 8.210 nan 0.000 0.410 171 E N 1.134 121.366 120.200 0.054 0.000 2.058 171 E HA -0.237 4.113 4.350 0.000 0.000 0.194 171 E C 2.353 178.944 176.600 -0.015 0.000 0.997 171 E CA 1.639 58.077 56.400 0.064 0.000 0.801 171 E CB -0.347 29.399 29.700 0.077 0.000 0.746 171 E HN 0.515 nan 8.360 nan 0.000 0.450 172 A N 0.920 123.657 122.820 -0.138 0.000 1.972 172 A HA -0.130 4.190 4.320 0.000 0.000 0.219 172 A C 2.117 179.218 177.584 -0.804 0.000 1.169 172 A CA 0.884 52.720 52.037 -0.334 0.000 0.635 172 A CB -0.383 18.449 19.000 -0.279 0.000 0.810 172 A HN 0.170 nan 8.150 nan 0.000 0.446 173 L N -1.121 119.770 121.223 -0.555 0.000 2.599 173 L HA 0.244 4.584 4.340 0.000 0.000 0.230 173 L C -0.265 176.358 176.870 -0.412 0.000 1.141 173 L CA 0.235 54.756 54.840 -0.532 0.000 0.877 173 L CB -0.939 40.982 42.059 -0.229 0.000 1.009 173 L HN 0.372 nan 8.230 nan 0.000 0.447 186 G N 0.174 108.830 108.800 -0.239 0.000 3.668 186 G HA2 0.358 4.318 3.960 0.000 0.000 0.185 186 G HA3 0.358 4.318 3.960 0.000 0.000 0.185 186 G C -0.468 174.210 174.900 -0.370 0.000 1.159 186 G CA -0.463 44.429 45.100 -0.347 0.000 0.875 186 G HN 0.507 nan 8.290 nan 0.000 0.689 187 F N 2.216 122.171 119.950 0.008 0.000 2.411 187 F HA 0.425 4.952 4.527 0.000 0.000 0.355 187 F C 1.613 177.439 175.800 0.043 0.000 1.117 187 F CA -0.679 57.349 58.000 0.048 0.000 1.139 187 F CB 1.694 40.751 39.000 0.094 0.000 1.120 187 F HN -0.179 nan 8.300 nan 0.000 0.493 188 K N 1.773 122.294 120.400 0.202 0.000 2.020 188 K HA -0.247 4.073 4.320 0.000 0.000 0.212 188 K C 1.815 178.485 176.600 0.116 0.000 1.050 188 K CA 1.962 58.322 56.287 0.122 0.000 0.929 188 K CB -0.057 32.500 32.500 0.095 0.000 0.714 188 K HN 0.704 nan 8.250 nan 0.000 0.443 189 E N 0.579 120.857 120.200 0.131 0.000 2.216 189 E HA -0.136 4.214 4.350 0.000 0.000 0.192 189 E C 1.982 178.639 176.600 0.096 0.000 0.988 189 E CA 0.279 56.736 56.400 0.095 0.000 0.834 189 E CB 0.163 29.910 29.700 0.079 0.000 0.772 189 E HN 0.090 nan 8.360 nan 0.000 0.479 190 L N 1.305 122.612 121.223 0.139 0.000 2.072 190 L HA -0.107 4.233 4.340 0.000 0.000 0.205 190 L C 1.547 178.486 176.870 0.115 0.000 1.079 190 L CA 1.795 56.714 54.840 0.133 0.000 0.752 190 L CB -0.261 41.919 42.059 0.201 0.000 0.906 190 L HN -0.003 nan 8.230 nan 0.000 0.436 191 D N -0.539 119.934 120.400 0.121 0.000 2.178 191 D HA -0.205 4.435 4.640 0.000 0.000 0.201 191 D C 2.123 178.456 176.300 0.055 0.000 0.980 191 D CA 1.131 55.178 54.000 0.079 0.000 0.842 191 D CB -0.042 40.795 40.800 0.062 0.000 0.948 191 D HN 0.547 nan 8.370 nan 0.000 0.472 192 Q N -0.400 119.433 119.800 0.055 0.000 2.291 192 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 192 Q C 1.954 177.975 176.000 0.035 0.000 0.970 192 Q CA 0.446 56.273 55.803 0.040 0.000 0.876 192 Q CB 0.137 28.898 28.738 0.039 0.000 0.935 192 Q HN 0.211 nan 8.270 nan 0.000 0.455 193 L N -0.036 121.211 121.223 0.041 0.000 2.200 193 L HA 0.041 4.381 4.340 0.000 0.000 0.200 193 L C 1.868 178.755 176.870 0.029 0.000 1.072 193 L CA 1.053 55.913 54.840 0.032 0.000 0.787 193 L CB 0.072 42.151 42.059 0.033 0.000 0.957 193 L HN 0.215 nan 8.230 nan 0.000 0.459 194 I N -3.860 116.732 120.570 0.036 0.000 3.228 194 I HA 0.476 4.646 4.170 0.000 0.000 0.279 194 I C 1.438 177.570 176.117 0.025 0.000 1.221 194 I CA 0.483 61.801 61.300 0.030 0.000 1.458 194 I CB -0.470 37.552 38.000 0.038 0.000 1.105 194 I HN 0.306 nan 8.210 nan 0.000 0.445 195 G N 1.637 110.454 108.800 0.028 0.000 2.596 195 G HA2 -0.226 3.734 3.960 0.000 0.000 0.258 195 G HA3 -0.226 3.734 3.960 0.000 0.000 0.258 195 G C -0.009 174.903 174.900 0.019 0.000 1.207 195 G CA 0.134 45.246 45.100 0.021 0.000 0.954 195 G HN 0.428 nan 8.290 nan 0.000 0.551 196 T N 1.366 115.929 114.554 0.015 0.000 2.861 196 T HA 0.616 4.966 4.350 0.000 0.000 0.287 196 T C 0.189 174.895 174.700 0.010 0.000 1.003 196 T CA -0.558 61.548 62.100 0.011 0.000 0.977 196 T CB 1.605 70.479 68.868 0.009 0.000 0.996 196 T HN 0.634 nan 8.240 nan 0.000 0.448 197 L N 3.330 124.557 121.223 0.007 0.000 2.454 197 L HA 0.413 4.753 4.340 0.000 0.000 0.284 197 L C 1.186 178.061 176.870 0.008 0.000 1.139 197 L CA -0.388 54.456 54.840 0.007 0.000 0.911 197 L CB -0.404 41.657 42.059 0.003 0.000 1.262 197 L HN 0.743 nan 8.230 nan 0.000 0.453 198 G N 3.614 112.421 108.800 0.010 0.000 2.502 198 G HA2 0.481 4.441 3.960 0.000 0.000 0.305 198 G HA3 0.481 4.441 3.960 0.000 0.000 0.305 198 G C -2.650 172.258 174.900 0.013 0.000 1.190 198 G CA -1.517 43.591 45.100 0.013 0.000 0.933 198 G HN 0.294 nan 8.290 nan 0.000 0.503 199 P HA 0.141 nan 4.420 nan 0.000 0.258 199 P C 0.950 178.257 177.300 0.013 0.000 1.172 199 P CA 1.785 64.894 63.100 0.015 0.000 0.762 199 P CB 0.771 32.481 31.700 0.017 0.000 0.764 200 G N 2.185 110.992 108.800 0.012 0.000 2.217 200 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 200 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 200 G C 0.298 175.203 174.900 0.008 0.000 0.990 200 G CA 0.190 45.295 45.100 0.009 0.000 0.627 200 G HN 0.779 nan 8.290 nan 0.000 0.522 201 S N 0.212 115.917 115.700 0.009 0.000 2.548 201 S HA 0.667 5.137 4.470 0.000 0.000 0.277 201 S C -0.112 174.492 174.600 0.007 0.000 1.315 201 S CA -0.438 57.766 58.200 0.007 0.000 1.050 201 S CB 2.198 65.402 63.200 0.007 0.000 0.918 201 S HN 1.286 nan 8.310 nan 0.000 0.497 202 L N 3.604 124.829 121.223 0.004 0.000 2.262 202 L HA 0.514 4.854 4.340 0.000 0.000 0.288 202 L C -1.097 175.772 176.870 -0.002 0.000 1.035 202 L CA -0.316 54.526 54.840 0.003 0.000 0.820 202 L CB 0.560 42.621 42.059 0.002 0.000 1.204 202 L HN 0.719 nan 8.230 nan 0.000 0.424 203 N N 6.732 125.433 118.700 0.002 0.000 2.392 203 N HA 0.479 5.219 4.740 0.000 0.000 0.283 203 N C -0.974 174.533 175.510 -0.005 0.000 1.003 203 N CA -0.224 52.823 53.050 -0.005 0.000 0.892 203 N CB 2.258 40.748 38.487 0.006 0.000 1.193 203 N HN 0.523 nan 8.380 nan 0.000 0.487 204 I N 2.545 123.094 120.570 -0.035 0.000 2.406 204 I HA 0.405 4.575 4.170 0.000 0.000 0.290 204 I C -0.116 175.953 176.117 -0.079 0.000 0.999 204 I CA -0.638 60.637 61.300 -0.042 0.000 1.124 204 I CB 1.652 39.622 38.000 -0.050 0.000 1.289 204 I HN 0.275 nan 8.210 nan 0.000 0.441 205 I N 6.366 126.925 120.570 -0.019 0.000 2.330 205 I HA 0.519 4.689 4.170 0.000 0.000 0.286 205 I C 0.085 176.199 176.117 -0.005 0.000 1.025 205 I CA -0.264 61.026 61.300 -0.017 0.000 1.197 205 I CB 1.193 39.253 38.000 0.100 0.000 1.358 205 I HN 0.561 nan 8.210 nan 0.000 0.467 206 A N 5.445 128.252 122.820 -0.021 0.000 2.342 206 A HA 0.989 5.309 4.320 0.000 0.000 0.323 206 A C -0.429 177.283 177.584 0.214 0.000 1.125 206 A CA -0.329 51.779 52.037 0.118 0.000 0.785 206 A CB 1.492 20.633 19.000 0.235 0.000 1.221 206 A HN 0.823 nan 8.150 nan 0.000 0.463 207 A N 1.370 124.243 122.820 0.089 0.000 2.566 207 A HA 0.743 5.063 4.320 0.000 0.000 0.290 207 A C -0.516 177.032 177.584 -0.059 0.000 1.071 207 A CA -0.777 51.273 52.037 0.022 0.000 0.658 207 A CB 0.596 19.571 19.000 -0.041 0.000 1.285 207 A HN 1.129 nan 8.150 nan 0.000 0.427 208 R N 0.375 120.813 120.500 -0.104 0.000 2.694 208 R HA 0.490 4.830 4.340 0.000 0.000 0.268 208 R C -2.576 173.622 176.300 -0.169 0.000 1.061 208 R CA -1.179 54.850 56.100 -0.119 0.000 1.133 208 R CB -0.123 30.114 30.300 -0.105 0.000 1.020 208 R HN 0.457 nan 8.270 nan 0.000 0.475 209 P HA -0.073 nan 4.420 nan 0.000 0.263 209 P C -0.601 176.679 177.300 -0.034 0.000 1.168 209 P CA 1.658 64.727 63.100 -0.053 0.000 0.759 209 P CB 0.432 32.146 31.700 0.024 0.000 0.782 210 A N 2.896 125.716 122.820 0.000 0.000 2.887 210 A HA -0.236 4.084 4.320 0.000 0.000 0.257 210 A C 1.393 178.931 177.584 -0.076 0.000 1.372 210 A CA 1.278 53.356 52.037 0.068 0.000 0.879 210 A CB -2.491 16.652 19.000 0.238 0.000 1.082 210 A HN 0.486 nan 8.150 nan 0.000 0.703 211 M N -1.823 117.634 119.600 -0.239 0.000 2.492 211 M HA 0.172 4.652 4.480 0.000 0.000 0.262 211 M C 1.826 177.985 176.300 -0.236 0.000 1.090 211 M CA 1.912 56.991 55.300 -0.370 0.000 1.110 211 M CB -0.598 31.788 32.600 -0.357 0.000 1.407 211 M HN 1.769 nan 8.290 nan 0.000 0.470 212 G N 0.203 109.009 108.800 0.010 0.000 2.175 212 G HA2 -0.212 3.748 3.960 0.000 0.000 0.182 212 G HA3 -0.212 3.748 3.960 0.000 0.000 0.182 212 G C 0.961 176.058 174.900 0.328 0.000 1.003 212 G CA 0.377 45.651 45.100 0.290 0.000 0.666 212 G HN 0.351 nan 8.290 nan 0.000 0.506 213 K N -0.045 120.445 120.400 0.150 0.000 2.032 213 K HA -0.185 4.135 4.320 0.000 0.000 0.218 213 K C 2.611 179.341 176.600 0.216 0.000 1.054 213 K CA 2.361 58.736 56.287 0.146 0.000 0.941 213 K CB -0.433 32.111 32.500 0.074 0.000 0.720 213 K HN 0.398 nan 8.250 nan 0.000 0.449 214 T N 0.875 115.551 114.554 0.202 0.000 2.652 214 T HA -0.184 4.166 4.350 0.000 0.000 0.267 214 T C 1.997 176.825 174.700 0.213 0.000 1.039 214 T CA 1.496 63.711 62.100 0.192 0.000 1.153 214 T CB -0.400 68.576 68.868 0.180 0.000 0.863 214 T HN 0.392 nan 8.240 nan 0.000 0.428 215 A N 1.172 124.173 122.820 0.302 0.000 1.883 215 A HA -0.086 4.234 4.320 0.000 0.000 0.217 215 A C 2.052 179.854 177.584 0.363 0.000 1.186 215 A CA 1.659 53.922 52.037 0.377 0.000 0.624 215 A CB -1.059 18.268 19.000 0.546 0.000 0.822 215 A HN 0.482 nan 8.150 nan 0.000 0.444 216 F N 0.917 120.925 119.950 0.097 0.000 2.134 216 F HA -0.037 4.490 4.527 0.000 0.000 0.299 216 F C 2.472 178.227 175.800 -0.075 0.000 1.097 216 F CA 1.137 58.953 58.000 -0.306 0.000 1.264 216 F CB -0.432 38.159 39.000 -0.681 0.000 1.001 216 F HN 0.240 nan 8.300 nan 0.000 0.479 217 A N 0.509 123.310 122.820 -0.030 0.000 1.930 217 A HA -0.089 4.231 4.320 0.000 0.000 0.217 217 A C 2.292 179.815 177.584 -0.101 0.000 1.175 217 A CA 1.611 53.590 52.037 -0.098 0.000 0.627 217 A CB -1.083 17.944 19.000 0.044 0.000 0.815 217 A HN 0.481 nan 8.150 nan 0.000 0.443 218 L N -0.541 120.671 121.223 -0.018 0.000 2.156 218 L HA -0.126 4.214 4.340 0.000 0.000 0.208 218 L C 2.679 179.518 176.870 -0.052 0.000 1.095 218 L CA 1.599 56.431 54.840 -0.013 0.000 0.770 218 L CB -0.965 41.119 42.059 0.042 0.000 0.914 218 L HN 0.368 nan 8.230 nan 0.000 0.439 219 T N 0.351 114.870 114.554 -0.057 0.000 2.720 219 T HA -0.171 4.179 4.350 0.000 0.000 0.268 219 T C 1.924 176.483 174.700 -0.234 0.000 1.037 219 T CA 1.308 63.349 62.100 -0.098 0.000 1.144 219 T CB -0.223 68.644 68.868 -0.002 0.000 0.864 219 T HN 0.202 nan 8.240 nan 0.000 0.444 220 I N 1.450 121.838 120.570 -0.304 0.000 2.163 220 I HA -0.206 3.964 4.170 0.000 0.000 0.243 220 I C 2.980 178.987 176.117 -0.184 0.000 1.085 220 I CA 1.248 62.370 61.300 -0.297 0.000 1.347 220 I CB -0.518 37.289 38.000 -0.322 0.000 1.044 220 I HN 0.218 nan 8.210 nan 0.000 0.408 221 A N 0.136 122.876 122.820 -0.135 0.000 1.902 221 A HA -0.242 4.078 4.320 0.000 0.000 0.217 221 A C 2.247 179.774 177.584 -0.095 0.000 1.181 221 A CA 1.497 53.479 52.037 -0.092 0.000 0.623 221 A CB -0.573 18.389 19.000 -0.064 0.000 0.818 221 A HN 0.490 nan 8.150 nan 0.000 0.443 222 Q N -0.519 119.221 119.800 -0.100 0.000 2.119 222 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 222 Q C 1.714 177.650 176.000 -0.108 0.000 0.972 222 Q CA 1.236 56.984 55.803 -0.093 0.000 0.847 222 Q CB -0.194 28.498 28.738 -0.076 0.000 0.903 222 Q HN 0.596 nan 8.270 nan 0.000 0.433 223 N N 0.649 119.262 118.700 -0.145 0.000 2.171 223 N HA -0.081 4.659 4.740 0.000 0.000 0.184 223 N C 1.627 177.067 175.510 -0.116 0.000 1.021 223 N CA 1.292 54.248 53.050 -0.156 0.000 0.854 223 N CB -0.218 38.125 38.487 -0.240 0.000 0.994 223 N HN 0.218 nan 8.380 nan 0.000 0.426 224 A N 0.751 123.507 122.820 -0.106 0.000 1.898 224 A HA 0.092 4.412 4.320 0.000 0.000 0.216 224 A C 2.308 179.858 177.584 -0.056 0.000 1.181 224 A CA 1.790 53.783 52.037 -0.072 0.000 0.620 224 A CB -0.645 18.319 19.000 -0.061 0.000 0.819 224 A HN 0.310 nan 8.150 nan 0.000 0.442 225 A N -0.488 122.293 122.820 -0.065 0.000 1.872 225 A HA 0.132 4.452 4.320 0.000 0.000 0.214 225 A C 2.086 179.636 177.584 -0.056 0.000 1.187 225 A CA 1.418 53.419 52.037 -0.061 0.000 0.614 225 A CB -0.451 18.497 19.000 -0.085 0.000 0.826 225 A HN 0.433 nan 8.150 nan 0.000 0.442 226 L N -1.760 119.426 121.223 -0.062 0.000 2.354 226 L HA 0.124 4.464 4.340 0.000 0.000 0.212 226 L C 2.436 179.276 176.870 -0.050 0.000 1.091 226 L CA 0.925 55.733 54.840 -0.054 0.000 0.828 226 L CB -0.122 41.903 42.059 -0.057 0.000 0.973 226 L HN 0.293 nan 8.230 nan 0.000 0.461 227 K N 0.189 120.553 120.400 -0.060 0.000 2.141 227 K HA 0.020 4.340 4.320 0.000 0.000 0.202 227 K C 1.547 178.118 176.600 -0.049 0.000 1.045 227 K CA 0.691 56.943 56.287 -0.059 0.000 0.971 227 K CB 0.408 32.860 32.500 -0.080 0.000 0.795 227 K HN 0.195 nan 8.250 nan 0.000 0.459 228 E N -0.913 119.260 120.200 -0.046 0.000 2.476 228 E HA 0.091 4.441 4.350 0.000 0.000 0.199 228 E C 0.443 177.034 176.600 -0.015 0.000 1.021 228 E CA 0.394 56.775 56.400 -0.032 0.000 0.907 228 E CB 0.949 30.629 29.700 -0.033 0.000 0.974 228 E HN 0.498 nan 8.360 nan 0.000 0.489 229 G N 1.748 110.538 108.800 -0.017 0.000 2.153 229 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 229 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 229 G C 0.269 175.175 174.900 0.009 0.000 0.994 229 G CA 0.296 45.395 45.100 -0.002 0.000 0.698 229 G HN 0.172 nan 8.290 nan 0.000 0.521 230 V N 1.147 121.063 119.914 0.002 0.000 2.385 230 V HA 0.637 4.757 4.120 0.000 0.000 0.269 230 V C 1.338 177.443 176.094 0.019 0.000 1.043 230 V CA -0.113 62.197 62.300 0.016 0.000 0.906 230 V CB 1.187 33.016 31.823 0.010 0.000 0.995 230 V HN 0.676 nan 8.190 nan 0.000 0.467 231 G N 3.951 112.784 108.800 0.055 0.000 2.441 231 G HA2 0.473 4.433 3.960 0.000 0.000 0.243 231 G HA3 0.473 4.433 3.960 0.000 0.000 0.243 231 G C -0.317 174.645 174.900 0.104 0.000 1.281 231 G CA 0.131 45.288 45.100 0.095 0.000 0.854 231 G HN 1.113 nan 8.290 nan 0.000 0.560 232 V N 0.270 120.234 119.914 0.085 0.000 2.876 232 V HA 0.970 5.090 4.120 0.000 0.000 0.312 232 V C 0.162 176.335 176.094 0.132 0.000 1.085 232 V CA -0.407 61.943 62.300 0.083 0.000 0.945 232 V CB 1.886 33.717 31.823 0.014 0.000 1.017 232 V HN 1.149 nan 8.190 nan 0.000 0.428 233 G N 4.192 113.060 108.800 0.113 0.000 2.416 233 G HA2 0.692 4.652 3.960 0.000 0.000 0.324 233 G HA3 0.692 4.652 3.960 0.000 0.000 0.324 233 G C -0.883 174.006 174.900 -0.018 0.000 1.194 233 G CA -0.694 44.436 45.100 0.050 0.000 0.922 233 G HN 0.707 nan 8.290 nan 0.000 0.467 234 I N 2.088 122.591 120.570 -0.111 0.000 2.362 234 I HA 0.210 4.380 4.170 0.000 0.000 0.289 234 I C -1.003 174.990 176.117 -0.206 0.000 0.994 234 I CA -1.068 60.191 61.300 -0.068 0.000 1.158 234 I CB 1.504 39.486 38.000 -0.030 0.000 1.315 234 I HN 0.446 nan 8.210 nan 0.000 0.451 235 Y N 3.640 123.960 120.300 0.034 0.000 2.691 235 Y HA 0.111 4.661 4.550 0.000 0.000 0.338 235 Y C 1.326 177.235 175.900 0.014 0.000 1.148 235 Y CA -0.061 58.053 58.100 0.022 0.000 1.430 235 Y CB 0.761 39.230 38.460 0.016 0.000 1.303 235 Y HN 0.540 nan 8.280 nan 0.000 0.499 236 S N 4.127 119.865 115.700 0.063 0.000 3.517 236 S HA 0.138 4.608 4.470 0.000 0.000 0.284 236 S C 1.071 175.691 174.600 0.034 0.000 1.260 236 S CA -0.286 57.942 58.200 0.047 0.000 0.975 236 S CB -0.420 62.793 63.200 0.022 0.000 1.540 236 S HN 0.772 nan 8.310 nan 0.000 0.506 237 L N 3.039 124.270 121.223 0.014 0.000 2.313 237 L HA 0.099 4.439 4.340 0.000 0.000 0.214 237 L C 2.550 179.359 176.870 -0.101 0.000 1.119 237 L CA 0.769 55.581 54.840 -0.046 0.000 0.809 237 L CB -0.211 41.789 42.059 -0.097 0.000 0.933 237 L HN 0.581 nan 8.230 nan 0.000 0.449 238 E N 0.977 121.119 120.200 -0.097 0.000 2.076 238 E HA -0.078 4.272 4.350 0.000 0.000 0.190 238 E C 0.735 177.332 176.600 -0.005 0.000 0.979 238 E CA 0.703 57.056 56.400 -0.079 0.000 0.807 238 E CB 0.348 30.059 29.700 0.019 0.000 0.761 238 E HN 0.385 nan 8.360 nan 0.000 0.454 239 M N -0.975 118.634 119.600 0.016 0.000 2.569 239 M HA 0.542 5.022 4.480 0.000 0.000 0.279 239 M C -2.818 173.495 176.300 0.021 0.000 1.253 239 M CA -2.302 53.013 55.300 0.025 0.000 0.867 239 M CB 2.133 34.759 32.600 0.043 0.000 1.727 239 M HN -0.362 nan 8.290 nan 0.000 0.467 240 P HA 0.015 nan 4.420 nan 0.000 0.266 240 P C 0.282 177.592 177.300 0.016 0.000 1.186 240 P CA 0.553 63.662 63.100 0.016 0.000 0.767 240 P CB 0.501 32.211 31.700 0.016 0.000 0.820 241 A N 3.887 126.713 122.820 0.010 0.000 1.908 241 A HA -0.182 4.138 4.320 0.000 0.000 0.218 241 A C 2.135 179.725 177.584 0.009 0.000 1.181 241 A CA 2.139 54.179 52.037 0.006 0.000 0.627 241 A CB -1.570 17.429 19.000 -0.002 0.000 0.818 241 A HN 0.562 nan 8.150 nan 0.000 0.445 242 A N -1.019 121.807 122.820 0.010 0.000 1.972 242 A HA -0.203 4.117 4.320 0.000 0.000 0.219 242 A C 2.129 179.724 177.584 0.017 0.000 1.169 242 A CA 1.613 53.657 52.037 0.012 0.000 0.635 242 A CB -0.452 18.555 19.000 0.012 0.000 0.810 242 A HN 0.670 nan 8.150 nan 0.000 0.446 243 Q N -1.317 118.495 119.800 0.020 0.000 2.049 243 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 243 Q C 2.112 178.131 176.000 0.032 0.000 0.971 243 Q CA 1.306 57.125 55.803 0.027 0.000 0.833 243 Q CB -0.291 28.465 28.738 0.030 0.000 0.896 243 Q HN 0.590 nan 8.270 nan 0.000 0.434 244 L N 0.700 121.943 121.223 0.033 0.000 2.079 244 L HA -0.182 4.158 4.340 0.000 0.000 0.210 244 L C 2.053 178.942 176.870 0.032 0.000 1.081 244 L CA 1.841 56.704 54.840 0.038 0.000 0.752 244 L CB -0.567 41.511 42.059 0.033 0.000 0.896 244 L HN 0.153 nan 8.230 nan 0.000 0.433 245 T N -0.697 113.869 114.554 0.020 0.000 2.770 245 T HA -0.134 4.216 4.350 0.000 0.000 0.263 245 T C 1.756 176.467 174.700 0.019 0.000 1.039 245 T CA 1.324 63.432 62.100 0.013 0.000 1.142 245 T CB -0.398 68.472 68.868 0.003 0.000 0.868 245 T HN 0.268 nan 8.240 nan 0.000 0.435 246 L N 1.524 122.760 121.223 0.021 0.000 2.017 246 L HA -0.012 4.328 4.340 0.000 0.000 0.208 246 L C 2.436 179.323 176.870 0.029 0.000 1.073 246 L CA 1.699 56.553 54.840 0.022 0.000 0.745 246 L CB -0.487 41.584 42.059 0.021 0.000 0.894 246 L HN 0.070 nan 8.230 nan 0.000 0.432 247 R N -1.185 119.338 120.500 0.038 0.000 2.092 247 R HA -0.156 4.184 4.340 0.000 0.000 0.231 247 R C 2.278 178.615 176.300 0.060 0.000 1.119 247 R CA 1.805 57.935 56.100 0.050 0.000 0.970 247 R CB -0.464 29.872 30.300 0.061 0.000 0.864 247 R HN 0.465 nan 8.270 nan 0.000 0.440 248 M N 0.309 119.942 119.600 0.054 0.000 2.099 248 M HA -0.110 4.370 4.480 0.000 0.000 0.262 248 M C 1.925 178.250 176.300 0.041 0.000 1.067 248 M CA 1.639 56.971 55.300 0.055 0.000 1.124 248 M CB 0.108 32.732 32.600 0.040 0.000 1.353 248 M HN 0.081 nan 8.290 nan 0.000 0.410 249 M N -0.544 119.072 119.600 0.026 0.000 2.629 249 M HA -0.185 4.295 4.480 0.000 0.000 0.257 249 M C 1.777 178.088 176.300 0.018 0.000 1.071 249 M CA 0.513 55.822 55.300 0.015 0.000 1.077 249 M CB -0.404 32.201 32.600 0.009 0.000 1.423 249 M HN 0.508 nan 8.290 nan 0.000 0.508 250 C N -1.268 118.055 119.300 0.040 0.000 2.538 250 C HA 0.011 4.471 4.460 0.000 0.000 0.281 250 C C 2.846 177.898 174.990 0.103 0.000 1.320 250 C CA 0.596 59.655 59.018 0.069 0.000 1.714 250 C CB -0.471 27.314 27.740 0.075 0.000 2.095 250 C HN 0.479 nan 8.230 nan 0.000 0.497 251 S N 1.081 116.839 115.700 0.096 0.000 2.383 251 S HA -0.160 4.310 4.470 0.000 0.000 0.229 251 S C 1.735 176.340 174.600 0.010 0.000 1.030 251 S CA 1.410 59.663 58.200 0.089 0.000 1.002 251 S CB -0.268 62.998 63.200 0.111 0.000 0.829 251 S HN 0.600 nan 8.310 nan 0.000 0.467 252 E N 1.583 121.785 120.200 0.004 0.000 2.051 252 E HA 0.120 4.470 4.350 0.000 0.000 0.189 252 E C 1.999 178.555 176.600 -0.073 0.000 0.979 252 E CA 0.999 57.384 56.400 -0.025 0.000 0.803 252 E CB -0.592 29.102 29.700 -0.010 0.000 0.761 252 E HN 0.470 nan 8.360 nan 0.000 0.451 253 A N 0.945 123.722 122.820 -0.071 0.000 2.259 253 A HA 0.059 4.379 4.320 0.000 0.000 0.208 253 A C 0.333 177.810 177.584 -0.179 0.000 1.201 253 A CA 0.026 52.006 52.037 -0.095 0.000 0.824 253 A CB -0.434 18.531 19.000 -0.058 0.000 0.838 253 A HN 0.125 nan 8.150 nan 0.000 0.485 271 S N 0.942 116.760 115.700 0.196 0.000 2.474 271 S HA -0.080 4.390 4.470 0.000 0.000 0.235 271 S C 1.716 176.342 174.600 0.043 0.000 0.997 271 S CA 1.335 59.595 58.200 0.100 0.000 0.949 271 S CB -0.226 63.024 63.200 0.084 0.000 0.766 271 S HN 0.435 nan 8.310 nan 0.000 0.517 272 R N -0.060 120.450 120.500 0.015 0.000 2.189 272 R HA 0.337 4.677 4.340 0.000 0.000 0.203 272 R C 1.598 177.887 176.300 -0.018 0.000 1.012 272 R CA 0.254 56.343 56.100 -0.017 0.000 1.015 272 R CB -0.187 30.084 30.300 -0.049 0.000 0.938 272 R HN 0.328 nan 8.270 nan 0.000 0.472 273 L N 0.459 121.676 121.223 -0.009 0.000 2.109 273 L HA -0.097 4.243 4.340 0.000 0.000 0.207 273 L C 2.276 179.155 176.870 0.014 0.000 1.086 273 L CA 1.108 55.946 54.840 -0.003 0.000 0.760 273 L CB -0.437 41.621 42.059 -0.001 0.000 0.910 273 L HN 0.088 nan 8.230 nan 0.000 0.437 274 V N -3.277 116.657 119.914 0.033 0.000 2.720 274 V HA -0.223 3.897 4.120 0.000 0.000 0.256 274 V C 2.056 178.156 176.094 0.011 0.000 1.082 274 V CA 1.965 64.282 62.300 0.028 0.000 1.101 274 V CB -0.699 31.147 31.823 0.039 0.000 0.693 274 V HN 0.367 nan 8.190 nan 0.000 0.479 275 D N 1.157 121.559 120.400 0.004 0.000 2.137 275 D HA -0.109 4.531 4.640 0.000 0.000 0.202 275 D C 2.049 178.341 176.300 -0.012 0.000 0.970 275 D CA 1.826 55.823 54.000 -0.006 0.000 0.837 275 D CB 0.006 40.800 40.800 -0.011 0.000 0.981 275 D HN 0.528 nan 8.370 nan 0.000 0.475 276 V N -1.776 118.129 119.914 -0.015 0.000 3.129 276 V HA 0.290 4.410 4.120 0.000 0.000 0.259 276 V C 2.075 178.160 176.094 -0.015 0.000 1.116 276 V CA 1.068 63.357 62.300 -0.019 0.000 1.127 276 V CB -0.419 31.391 31.823 -0.023 0.000 0.742 276 V HN 0.153 nan 8.190 nan 0.000 0.474 277 A N 0.723 123.539 122.820 -0.008 0.000 1.930 277 A HA -0.004 4.316 4.320 0.000 0.000 0.215 277 A C 2.352 179.930 177.584 -0.009 0.000 1.176 277 A CA 1.774 53.808 52.037 -0.006 0.000 0.632 277 A CB -0.627 18.376 19.000 0.005 0.000 0.819 277 A HN 0.540 nan 8.150 nan 0.000 0.445 278 S N -1.199 114.497 115.700 -0.008 0.000 2.489 278 S HA 0.016 4.486 4.470 0.000 0.000 0.228 278 S C 1.934 176.525 174.600 -0.016 0.000 0.995 278 S CA 0.870 59.065 58.200 -0.009 0.000 0.934 278 S CB -0.060 63.137 63.200 -0.006 0.000 0.771 278 S HN 0.610 nan 8.310 nan 0.000 0.522 279 R N 0.161 120.650 120.500 -0.019 0.000 2.146 279 R HA 0.249 4.589 4.340 0.000 0.000 0.206 279 R C 1.922 178.202 176.300 -0.033 0.000 1.049 279 R CA 0.325 56.410 56.100 -0.025 0.000 1.029 279 R CB -0.145 30.140 30.300 -0.025 0.000 0.949 279 R HN 0.267 nan 8.270 nan 0.000 0.471 280 L N 0.514 121.717 121.223 -0.033 0.000 2.395 280 L HA 0.094 4.434 4.340 0.000 0.000 0.218 280 L C 1.776 178.616 176.870 -0.051 0.000 1.130 280 L CA 1.318 56.132 54.840 -0.043 0.000 0.826 280 L CB -0.043 41.993 42.059 -0.037 0.000 0.941 280 L HN 0.014 nan 8.230 nan 0.000 0.451 281 S N -1.159 114.517 115.700 -0.039 0.000 2.555 281 S HA -0.101 4.369 4.470 0.000 0.000 0.230 281 S C 1.771 176.345 174.600 -0.044 0.000 0.978 281 S CA 0.838 59.014 58.200 -0.039 0.000 0.934 281 S CB -0.100 63.085 63.200 -0.024 0.000 0.766 281 S HN 0.549 nan 8.310 nan 0.000 0.533 282 E N 0.926 121.099 120.200 -0.046 0.000 2.340 282 E HA 0.405 4.755 4.350 0.000 0.000 0.194 282 E C 0.624 177.186 176.600 -0.064 0.000 0.996 282 E CA 0.304 56.678 56.400 -0.044 0.000 0.869 282 E CB 0.173 29.853 29.700 -0.033 0.000 0.835 282 E HN 0.488 nan 8.360 nan 0.000 0.493 283 A N 1.827 124.596 122.820 -0.084 0.000 2.520 283 A HA 0.212 4.532 4.320 0.000 0.000 0.245 283 A C -2.070 175.402 177.584 -0.187 0.000 1.072 283 A CA -0.879 51.089 52.037 -0.115 0.000 0.761 283 A CB -0.116 18.815 19.000 -0.116 0.000 1.004 283 A HN 0.038 nan 8.150 nan 0.000 0.499 284 P HA 0.304 nan 4.420 nan 0.000 0.220 284 P C -0.871 176.103 177.300 -0.544 0.000 1.806 284 P CA 0.401 63.311 63.100 -0.317 0.000 0.976 284 P CB -0.403 31.253 31.700 -0.074 0.000 1.952 285 I N 1.523 121.702 120.570 -0.652 0.000 2.441 285 I HA 0.367 4.537 4.170 0.000 0.000 0.295 285 I C -0.398 175.288 176.117 -0.718 0.000 0.994 285 I CA -1.080 59.908 61.300 -0.521 0.000 1.144 285 I CB 1.555 39.410 38.000 -0.242 0.000 1.314 285 I HN 0.042 nan 8.210 nan 0.000 0.445 286 Y N 5.850 126.111 120.300 -0.065 0.000 2.376 286 Y HA 0.566 5.116 4.550 0.000 0.000 0.340 286 Y C -0.219 175.600 175.900 -0.135 0.000 0.965 286 Y CA -1.031 57.016 58.100 -0.088 0.000 1.078 286 Y CB 1.663 40.070 38.460 -0.088 0.000 1.193 286 Y HN 0.200 nan 8.280 nan 0.000 0.452 287 I N 2.872 123.441 120.570 -0.002 0.000 2.433 287 I HA 0.288 4.458 4.170 0.000 0.000 0.292 287 I C -0.833 175.220 176.117 -0.106 0.000 1.001 287 I CA -0.668 60.585 61.300 -0.078 0.000 1.119 287 I CB 1.831 39.803 38.000 -0.047 0.000 1.289 287 I HN 0.621 nan 8.210 nan 0.000 0.438 288 D N 4.304 124.582 120.400 -0.204 0.000 2.344 288 D HA 0.241 4.881 4.640 0.000 0.000 0.239 288 D C 0.201 176.475 176.300 -0.042 0.000 1.064 288 D CA -0.179 53.730 54.000 -0.152 0.000 0.829 288 D CB 2.089 42.704 40.800 -0.308 0.000 1.129 288 D HN 0.373 nan 8.370 nan 0.000 0.506 289 D N 0.848 121.246 120.400 -0.003 0.000 2.271 289 D HA -0.023 4.617 4.640 0.000 0.000 0.206 289 D C 0.100 176.421 176.300 0.034 0.000 0.967 289 D CA 0.624 54.634 54.000 0.016 0.000 0.867 289 D CB 0.102 40.908 40.800 0.011 0.000 0.960 289 D HN 0.398 nan 8.370 nan 0.000 0.509 290 T N 2.960 117.544 114.554 0.049 0.000 2.596 290 T HA -0.079 4.271 4.350 0.000 0.000 0.252 290 T C -1.676 173.049 174.700 0.043 0.000 1.033 290 T CA -0.642 61.488 62.100 0.050 0.000 1.215 290 T CB 0.691 69.600 68.868 0.068 0.000 1.011 290 T HN 0.065 nan 8.240 nan 0.000 0.498 291 P HA -0.108 nan 4.420 nan 0.000 0.201 291 P C 0.375 177.672 177.300 -0.006 0.000 1.046 291 P CA 1.201 64.303 63.100 0.004 0.000 0.942 291 P CB 0.095 31.796 31.700 0.002 0.000 0.733 292 D N -0.294 120.102 120.400 -0.007 0.000 2.477 292 D HA 0.188 4.828 4.640 0.000 0.000 0.239 292 D C -0.369 175.925 176.300 -0.010 0.000 1.102 292 D CA -0.203 53.788 54.000 -0.015 0.000 0.901 292 D CB -0.380 40.408 40.800 -0.021 0.000 1.026 292 D HN 0.078 nan 8.370 nan 0.000 0.515 293 L N 1.320 122.536 121.223 -0.012 0.000 2.397 293 L HA 0.235 4.575 4.340 0.000 0.000 0.271 293 L C 0.863 177.713 176.870 -0.034 0.000 1.148 293 L CA -0.171 54.657 54.840 -0.020 0.000 0.825 293 L CB 0.846 42.887 42.059 -0.031 0.000 1.117 293 L HN 0.235 nan 8.230 nan 0.000 0.456 294 T N 2.302 116.836 114.554 -0.033 0.000 2.913 294 T HA 0.114 4.464 4.350 0.000 0.000 0.287 294 T C 1.046 175.714 174.700 -0.053 0.000 1.008 294 T CA -0.702 61.378 62.100 -0.033 0.000 1.067 294 T CB 1.579 70.433 68.868 -0.023 0.000 0.996 294 T HN 0.473 nan 8.240 nan 0.000 0.513 295 L N 1.778 122.972 121.223 -0.048 0.000 2.051 295 L HA -0.157 4.183 4.340 0.000 0.000 0.214 295 L C 2.312 179.145 176.870 -0.062 0.000 1.076 295 L CA 1.968 56.772 54.840 -0.059 0.000 0.758 295 L CB -0.750 41.285 42.059 -0.039 0.000 0.890 295 L HN 0.680 nan 8.230 nan 0.000 0.433 296 M N -0.343 119.231 119.600 -0.043 0.000 2.080 296 M HA -0.219 4.261 4.480 0.000 0.000 0.260 296 M C 2.138 178.412 176.300 -0.042 0.000 1.068 296 M CA 1.914 57.193 55.300 -0.036 0.000 1.109 296 M CB -0.392 32.194 32.600 -0.023 0.000 1.342 296 M HN 0.362 nan 8.290 nan 0.000 0.405 297 E N -1.401 118.772 120.200 -0.044 0.000 2.106 297 E HA -0.147 4.203 4.350 0.000 0.000 0.192 297 E C 1.925 178.480 176.600 -0.075 0.000 0.984 297 E CA 1.407 57.783 56.400 -0.040 0.000 0.806 297 E CB -0.150 29.535 29.700 -0.025 0.000 0.750 297 E HN 0.326 nan 8.360 nan 0.000 0.458 298 V N 1.284 121.113 119.914 -0.142 0.000 2.358 298 V HA -0.241 3.879 4.120 0.000 0.000 0.246 298 V C 2.425 178.392 176.094 -0.213 0.000 1.047 298 V CA 1.819 63.941 62.300 -0.297 0.000 1.035 298 V CB -0.513 31.079 31.823 -0.386 0.000 0.658 298 V HN 0.208 nan 8.190 nan 0.000 0.452 299 R N 0.547 120.972 120.500 -0.125 0.000 2.080 299 R HA -0.195 4.145 4.340 0.000 0.000 0.236 299 R C 2.344 178.619 176.300 -0.042 0.000 1.137 299 R CA 1.876 57.932 56.100 -0.074 0.000 0.943 299 R CB -0.550 29.720 30.300 -0.051 0.000 0.846 299 R HN 0.452 nan 8.270 nan 0.000 0.431 300 A N 1.172 123.972 122.820 -0.033 0.000 1.873 300 A HA -0.214 4.106 4.320 0.000 0.000 0.218 300 A C 2.267 179.856 177.584 0.008 0.000 1.193 300 A CA 1.798 53.828 52.037 -0.011 0.000 0.629 300 A CB -0.534 18.461 19.000 -0.008 0.000 0.826 300 A HN 0.417 nan 8.150 nan 0.000 0.447 301 R N -0.814 119.700 120.500 0.022 0.000 2.062 301 R HA -0.002 4.338 4.340 0.000 0.000 0.231 301 R C 2.575 178.953 176.300 0.130 0.000 1.136 301 R CA 1.171 57.327 56.100 0.094 0.000 0.948 301 R CB -0.543 29.871 30.300 0.191 0.000 0.845 301 R HN 0.503 nan 8.270 nan 0.000 0.430 302 A N 1.332 124.214 122.820 0.104 0.000 1.917 302 A HA -0.258 4.062 4.320 0.000 0.000 0.219 302 A C 2.138 179.761 177.584 0.065 0.000 1.182 302 A CA 1.710 53.821 52.037 0.123 0.000 0.633 302 A CB -0.569 18.438 19.000 0.011 0.000 0.819 302 A HN 0.263 nan 8.150 nan 0.000 0.448 303 R N 0.094 120.610 120.500 0.027 0.000 2.097 303 R HA -0.212 4.128 4.340 0.000 0.000 0.236 303 R C 2.434 178.738 176.300 0.007 0.000 1.135 303 R CA 2.126 58.232 56.100 0.011 0.000 0.934 303 R CB -0.312 29.989 30.300 0.001 0.000 0.846 303 R HN 0.712 nan 8.270 nan 0.000 0.431 304 R N 0.126 120.631 120.500 0.008 0.000 2.276 304 R HA -0.047 4.293 4.340 0.000 0.000 0.203 304 R C 2.036 178.318 176.300 -0.030 0.000 1.017 304 R CA 0.665 56.758 56.100 -0.010 0.000 1.010 304 R CB -0.374 29.919 30.300 -0.011 0.000 0.900 304 R HN 0.208 nan 8.270 nan 0.000 0.469 305 L N 1.205 122.421 121.223 -0.011 0.000 2.072 305 L HA -0.033 4.307 4.340 0.000 0.000 0.205 305 L C 2.076 178.909 176.870 -0.062 0.000 1.079 305 L CA 1.243 56.049 54.840 -0.056 0.000 0.752 305 L CB -0.138 41.926 42.059 0.007 0.000 0.906 305 L HN -0.011 nan 8.230 nan 0.000 0.436 306 V N -1.359 118.549 119.914 -0.011 0.000 2.270 306 V HA -0.218 3.902 4.120 0.000 0.000 0.245 306 V C 2.558 178.639 176.094 -0.021 0.000 1.043 306 V CA 1.721 64.018 62.300 -0.005 0.000 1.014 306 V CB -0.814 31.017 31.823 0.014 0.000 0.645 306 V HN 0.423 nan 8.190 nan 0.000 0.447 307 S N -0.245 115.442 115.700 -0.021 0.000 2.359 307 S HA -0.313 4.157 4.470 0.000 0.000 0.222 307 S C 2.003 176.582 174.600 -0.035 0.000 1.038 307 S CA 2.116 60.302 58.200 -0.023 0.000 1.051 307 S CB -0.335 62.853 63.200 -0.019 0.000 0.944 307 S HN 0.703 nan 8.310 nan 0.000 0.433 308 Q N -0.043 119.723 119.800 -0.056 0.000 2.354 308 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 308 Q C 0.855 176.796 176.000 -0.099 0.000 0.933 308 Q CA 0.640 56.401 55.803 -0.070 0.000 0.901 308 Q CB 0.043 28.735 28.738 -0.077 0.000 1.007 308 Q HN 0.362 nan 8.270 nan 0.000 0.495 309 N N 0.104 118.721 118.700 -0.139 0.000 2.184 309 N HA 0.055 4.795 4.740 0.000 0.000 0.206 309 N C -0.802 174.675 175.510 -0.056 0.000 1.151 309 N CA 0.061 52.998 53.050 -0.187 0.000 0.878 309 N CB 0.812 38.974 38.487 -0.541 0.000 1.014 309 N HN 0.048 nan 8.380 nan 0.000 0.512 310 Q N -0.329 119.456 119.800 -0.026 0.000 2.460 310 Q HA -0.159 4.181 4.340 0.000 0.000 0.311 310 Q C 1.011 177.039 176.000 0.047 0.000 1.396 310 Q CA 0.345 56.158 55.803 0.016 0.000 0.838 310 Q CB -1.756 26.998 28.738 0.027 0.000 1.140 310 Q HN 0.340 nan 8.270 nan 0.000 0.415 311 V N -3.900 116.040 119.914 0.044 0.000 2.221 311 V HA 0.135 4.255 4.120 0.000 0.000 0.240 311 V C 1.668 177.802 176.094 0.067 0.000 1.041 311 V CA 1.756 64.108 62.300 0.087 0.000 0.991 311 V CB -0.939 30.944 31.823 0.100 0.000 0.634 311 V HN 0.992 nan 8.190 nan 0.000 0.450 312 G N 0.253 109.085 108.800 0.052 0.000 2.176 312 G HA2 -0.177 3.783 3.960 0.000 0.000 0.253 312 G HA3 -0.177 3.783 3.960 0.000 0.000 0.253 312 G C -0.372 174.552 174.900 0.040 0.000 0.979 312 G CA 0.419 45.544 45.100 0.042 0.000 0.641 312 G HN 1.391 nan 8.290 nan 0.000 0.530 313 L N 0.214 121.467 121.223 0.051 0.000 2.588 313 L HA 0.793 5.133 4.340 0.000 0.000 0.263 313 L C -1.112 175.801 176.870 0.071 0.000 0.935 313 L CA -0.963 53.905 54.840 0.047 0.000 0.891 313 L CB 1.567 43.642 42.059 0.025 0.000 1.318 313 L HN 0.134 nan 8.230 nan 0.000 0.409 314 I N 5.824 126.443 120.570 0.082 0.000 2.465 314 I HA 0.504 4.674 4.170 0.000 0.000 0.291 314 I C -0.727 175.461 176.117 0.118 0.000 1.014 314 I CA -0.495 60.884 61.300 0.132 0.000 1.093 314 I CB 2.026 40.133 38.000 0.177 0.000 1.267 314 I HN 0.491 nan 8.210 nan 0.000 0.431 315 I N 6.964 127.615 120.570 0.135 0.000 2.362 315 I HA 0.437 4.607 4.170 0.000 0.000 0.289 315 I C -0.471 175.749 176.117 0.172 0.000 0.994 315 I CA -0.515 60.854 61.300 0.116 0.000 1.158 315 I CB 1.712 39.756 38.000 0.073 0.000 1.315 315 I HN 0.352 nan 8.210 nan 0.000 0.451 316 I N 5.365 126.024 120.570 0.149 0.000 2.354 316 I HA 0.261 4.431 4.170 0.000 0.000 0.292 316 I C -0.790 175.416 176.117 0.148 0.000 0.989 316 I CA -0.172 61.222 61.300 0.157 0.000 1.188 316 I CB 1.529 39.586 38.000 0.094 0.000 1.342 316 I HN 0.516 nan 8.210 nan 0.000 0.457 317 D N 7.057 127.544 120.400 0.145 0.000 2.402 317 D HA 0.348 4.988 4.640 0.000 0.000 0.252 317 D C -1.399 174.935 176.300 0.057 0.000 1.294 317 D CA -0.259 53.846 54.000 0.174 0.000 0.948 317 D CB 0.659 41.560 40.800 0.168 0.000 1.202 317 D HN 0.317 nan 8.370 nan 0.000 0.561 318 Y N 1.685 122.026 120.300 0.068 0.000 2.570 318 Y HA 0.406 4.956 4.550 0.000 0.000 0.345 318 Y C 0.930 176.860 175.900 0.049 0.000 1.014 318 Y CA -1.480 56.656 58.100 0.061 0.000 1.063 318 Y CB 0.588 39.083 38.460 0.059 0.000 1.272 318 Y HN 0.141 nan 8.280 nan 0.000 0.477 319 L N 1.225 122.602 121.223 0.256 0.000 2.054 319 L HA -0.331 4.009 4.340 0.000 0.000 0.220 319 L C 1.999 178.960 176.870 0.151 0.000 1.081 319 L CA 2.271 57.205 54.840 0.156 0.000 0.780 319 L CB -0.608 41.530 42.059 0.132 0.000 0.893 319 L HN 0.876 nan 8.230 nan 0.000 0.438 320 Q N -0.523 119.453 119.800 0.295 0.000 2.364 320 Q HA -0.126 4.214 4.340 0.000 0.000 0.209 320 Q C 2.196 178.260 176.000 0.108 0.000 0.977 320 Q CA 1.360 57.304 55.803 0.234 0.000 0.885 320 Q CB -0.503 28.454 28.738 0.364 0.000 0.941 320 Q HN 0.589 nan 8.270 nan 0.000 0.464 321 L N -0.169 121.031 121.223 -0.038 0.000 2.599 321 L HA 0.120 4.460 4.340 0.000 0.000 0.230 321 L C 0.850 177.680 176.870 -0.066 0.000 1.141 321 L CA -0.125 54.633 54.840 -0.136 0.000 0.877 321 L CB -0.062 41.778 42.059 -0.366 0.000 1.009 321 L HN 0.153 nan 8.230 nan 0.000 0.447 322 M N -0.868 118.715 119.600 -0.028 0.000 2.250 322 M HA 0.139 4.619 4.480 0.000 0.000 0.344 322 M C 0.476 176.771 176.300 -0.009 0.000 1.150 322 M CA 0.267 55.555 55.300 -0.021 0.000 1.147 322 M CB 1.594 34.183 32.600 -0.019 0.000 1.498 322 M HN -0.078 nan 8.290 nan 0.000 0.461 323 S N 0.531 116.223 115.700 -0.013 0.000 2.690 323 S HA 0.822 5.292 4.470 0.000 0.000 0.291 323 S C -0.187 174.409 174.600 -0.006 0.000 1.138 323 S CA -0.598 57.598 58.200 -0.006 0.000 1.013 323 S CB 1.367 64.563 63.200 -0.007 0.000 1.053 323 S HN 0.810 nan 8.310 nan 0.000 0.539 334 R N 1.037 121.547 120.500 0.017 0.000 2.115 334 R HA -0.006 4.334 4.340 0.000 0.000 0.226 334 R C 1.428 177.742 176.300 0.023 0.000 1.100 334 R CA 1.480 57.592 56.100 0.021 0.000 0.980 334 R CB -0.055 30.260 30.300 0.025 0.000 0.875 334 R HN 0.320 nan 8.270 nan 0.000 0.445 335 Q N 0.149 119.962 119.800 0.021 0.000 2.364 335 Q HA -0.157 4.183 4.340 0.000 0.000 0.207 335 Q C 1.610 177.621 176.000 0.019 0.000 0.970 335 Q CA 1.115 56.931 55.803 0.022 0.000 0.888 335 Q CB -0.120 28.630 28.738 0.020 0.000 0.951 335 Q HN 0.198 nan 8.270 nan 0.000 0.469 336 Q N 1.036 120.846 119.800 0.016 0.000 2.163 336 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 336 Q C 1.533 177.541 176.000 0.013 0.000 0.954 336 Q CA 1.286 57.097 55.803 0.013 0.000 0.851 336 Q CB 0.220 28.964 28.738 0.011 0.000 0.928 336 Q HN 0.582 nan 8.270 nan 0.000 0.459 337 E N -0.065 120.144 120.200 0.014 0.000 2.072 337 E HA -0.129 4.221 4.350 0.000 0.000 0.190 337 E C 1.750 178.359 176.600 0.015 0.000 0.982 337 E CA 0.921 57.328 56.400 0.013 0.000 0.803 337 E CB -0.007 29.701 29.700 0.013 0.000 0.755 337 E HN 0.367 nan 8.360 nan 0.000 0.453 338 I N 1.466 122.049 120.570 0.022 0.000 2.226 338 I HA -0.223 3.947 4.170 0.000 0.000 0.245 338 I C 2.527 178.657 176.117 0.022 0.000 1.100 338 I CA 1.118 62.434 61.300 0.027 0.000 1.374 338 I CB -1.478 36.545 38.000 0.037 0.000 1.057 338 I HN 0.006 nan 8.210 nan 0.000 0.413 339 A N 1.050 123.881 122.820 0.019 0.000 1.902 339 A HA -0.066 4.254 4.320 0.000 0.000 0.217 339 A C 2.583 180.174 177.584 0.011 0.000 1.181 339 A CA 1.894 53.940 52.037 0.016 0.000 0.623 339 A CB -0.719 18.290 19.000 0.015 0.000 0.818 339 A HN 0.417 nan 8.150 nan 0.000 0.443 340 A N -0.233 122.592 122.820 0.009 0.000 1.930 340 A HA -0.031 4.289 4.320 0.000 0.000 0.217 340 A C 2.090 179.675 177.584 0.001 0.000 1.175 340 A CA 1.463 53.503 52.037 0.004 0.000 0.627 340 A CB -0.525 18.477 19.000 0.003 0.000 0.815 340 A HN 0.503 nan 8.150 nan 0.000 0.443 341 I N 0.431 121.003 120.570 0.003 0.000 2.286 341 I HA -0.201 3.969 4.170 0.000 0.000 0.245 341 I C 2.855 178.971 176.117 -0.001 0.000 1.104 341 I CA 1.409 62.708 61.300 -0.002 0.000 1.397 341 I CB -0.223 37.778 38.000 0.001 0.000 1.072 341 I HN 0.492 nan 8.210 nan 0.000 0.417 342 S N 0.868 116.572 115.700 0.007 0.000 2.383 342 S HA -0.226 4.244 4.470 0.000 0.000 0.227 342 S C 2.127 176.729 174.600 0.003 0.000 1.026 342 S CA 0.913 59.118 58.200 0.008 0.000 0.981 342 S CB -0.492 62.718 63.200 0.015 0.000 0.818 342 S HN 0.356 nan 8.310 nan 0.000 0.472 343 R N 1.274 121.776 120.500 0.003 0.000 2.120 343 R HA 0.019 4.359 4.340 0.000 0.000 0.234 343 R C 2.428 178.726 176.300 -0.004 0.000 1.123 343 R CA 1.351 57.451 56.100 0.001 0.000 0.975 343 R CB -0.864 29.436 30.300 0.001 0.000 0.866 343 R HN 0.563 nan 8.270 nan 0.000 0.446 344 G N 0.181 108.977 108.800 -0.008 0.000 2.408 344 G HA2 -0.150 3.810 3.960 0.000 0.000 0.215 344 G HA3 -0.150 3.810 3.960 0.000 0.000 0.215 344 G C 1.357 176.247 174.900 -0.017 0.000 1.156 344 G CA 0.196 45.288 45.100 -0.014 0.000 0.793 344 G HN 0.204 nan 8.290 nan 0.000 0.535 345 L N 0.029 121.243 121.223 -0.016 0.000 2.141 345 L HA 0.006 4.346 4.340 0.000 0.000 0.209 345 L C 2.719 179.584 176.870 -0.009 0.000 1.094 345 L CA 1.197 56.027 54.840 -0.018 0.000 0.763 345 L CB -0.198 41.853 42.059 -0.014 0.000 0.908 345 L HN 0.179 nan 8.230 nan 0.000 0.437 346 K N 0.960 121.358 120.400 -0.005 0.000 2.057 346 K HA -0.080 4.240 4.320 0.000 0.000 0.206 346 K C 2.018 178.616 176.600 -0.003 0.000 1.050 346 K CA 1.577 57.863 56.287 -0.002 0.000 0.935 346 K CB -0.288 32.212 32.500 0.000 0.000 0.715 346 K HN 0.165 nan 8.250 nan 0.000 0.439 347 A N 0.544 123.361 122.820 -0.005 0.000 1.930 347 A HA -0.059 4.261 4.320 0.000 0.000 0.217 347 A C 2.090 179.670 177.584 -0.007 0.000 1.175 347 A CA 1.422 53.456 52.037 -0.005 0.000 0.627 347 A CB -0.664 18.332 19.000 -0.007 0.000 0.815 347 A HN 0.350 nan 8.150 nan 0.000 0.443 348 L N -0.135 121.080 121.223 -0.012 0.000 2.017 348 L HA -0.042 4.298 4.340 0.000 0.000 0.208 348 L C 2.704 179.571 176.870 -0.006 0.000 1.073 348 L CA 2.172 57.003 54.840 -0.015 0.000 0.745 348 L CB -0.886 41.156 42.059 -0.028 0.000 0.894 348 L HN 0.338 nan 8.230 nan 0.000 0.432 349 A N -0.647 122.171 122.820 -0.002 0.000 1.940 349 A HA -0.269 4.051 4.320 0.000 0.000 0.219 349 A C 2.533 180.120 177.584 0.005 0.000 1.176 349 A CA 1.981 54.021 52.037 0.005 0.000 0.631 349 A CB -0.626 18.378 19.000 0.007 0.000 0.814 349 A HN 0.481 nan 8.150 nan 0.000 0.446 350 R N -0.793 119.709 120.500 0.003 0.000 2.236 350 R HA -0.023 4.317 4.340 0.000 0.000 0.208 350 R C 2.087 178.389 176.300 0.002 0.000 1.036 350 R CA 1.149 57.251 56.100 0.003 0.000 1.001 350 R CB -0.068 30.233 30.300 0.002 0.000 0.896 350 R HN 0.776 nan 8.270 nan 0.000 0.464 351 E N 0.203 120.403 120.200 0.000 0.000 2.042 351 E HA -0.097 4.253 4.350 0.000 0.000 0.189 351 E C 1.690 178.291 176.600 0.001 0.000 0.974 351 E CA 0.583 56.983 56.400 -0.001 0.000 0.806 351 E CB 0.088 29.786 29.700 -0.004 0.000 0.769 351 E HN 0.283 nan 8.360 nan 0.000 0.451 352 L N -0.088 121.136 121.223 0.003 0.000 2.201 352 L HA 0.059 4.399 4.340 0.000 0.000 0.212 352 L C 1.489 178.365 176.870 0.010 0.000 1.105 352 L CA 0.724 55.568 54.840 0.007 0.000 0.775 352 L CB -0.305 41.761 42.059 0.013 0.000 0.913 352 L HN 0.461 nan 8.230 nan 0.000 0.440 353 G N 1.402 110.208 108.800 0.010 0.000 2.182 353 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 353 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 353 G C 0.004 174.914 174.900 0.016 0.000 1.042 353 G CA 0.458 45.565 45.100 0.012 0.000 0.775 353 G HN 0.320 nan 8.290 nan 0.000 0.501 354 I N -2.406 118.174 120.570 0.018 0.000 2.969 354 I HA 0.825 4.995 4.170 0.000 0.000 0.307 354 I C -2.792 173.338 176.117 0.021 0.000 1.149 354 I CA -3.089 58.224 61.300 0.022 0.000 1.008 354 I CB 1.915 39.932 38.000 0.029 0.000 1.232 354 I HN -0.058 nan 8.210 nan 0.000 0.435 355 P HA 0.437 nan 4.420 nan 0.000 0.280 355 P C -0.762 176.553 177.300 0.026 0.000 1.244 355 P CA -0.058 63.053 63.100 0.019 0.000 0.784 355 P CB 1.377 33.085 31.700 0.015 0.000 0.913 356 I N 4.001 124.585 120.570 0.024 0.000 2.404 356 I HA 0.375 4.545 4.170 0.000 0.000 0.293 356 I C 0.470 176.606 176.117 0.030 0.000 0.992 356 I CA -0.946 60.374 61.300 0.033 0.000 1.149 356 I CB 1.579 39.594 38.000 0.026 0.000 1.315 356 I HN 0.131 nan 8.210 nan 0.000 0.446 357 I N 5.966 126.560 120.570 0.040 0.000 2.330 357 I HA 0.409 4.579 4.170 0.000 0.000 0.286 357 I C 0.201 176.353 176.117 0.057 0.000 1.025 357 I CA -0.290 61.035 61.300 0.040 0.000 1.197 357 I CB 1.319 39.339 38.000 0.034 0.000 1.358 357 I HN 0.583 nan 8.210 nan 0.000 0.467 358 A N 8.128 130.979 122.820 0.051 0.000 2.260 358 A HA 0.705 5.025 4.320 0.000 0.000 0.314 358 A C -0.284 177.346 177.584 0.077 0.000 1.257 358 A CA -0.521 51.556 52.037 0.065 0.000 0.871 358 A CB 0.559 19.588 19.000 0.049 0.000 1.166 358 A HN 0.668 nan 8.150 nan 0.000 0.522 359 L N 1.586 122.877 121.223 0.113 0.000 2.399 359 L HA 0.636 4.976 4.340 0.000 0.000 0.266 359 L C 0.684 177.631 176.870 0.127 0.000 1.114 359 L CA -0.282 54.631 54.840 0.121 0.000 0.804 359 L CB 1.479 43.634 42.059 0.160 0.000 1.146 359 L HN 0.691 nan 8.230 nan 0.000 0.451 360 S N 0.499 116.240 115.700 0.068 0.000 2.536 360 S HA 0.360 4.830 4.470 0.000 0.000 0.271 360 S C -0.983 173.586 174.600 -0.052 0.000 1.134 360 S CA -0.813 57.413 58.200 0.043 0.000 0.897 360 S CB 1.845 65.082 63.200 0.063 0.000 1.094 360 S HN 0.521 nan 8.310 nan 0.000 0.473 361 Q N 2.224 121.947 119.800 -0.129 0.000 2.256 361 Q HA 0.541 4.881 4.340 0.000 0.000 0.232 361 Q C -0.617 175.353 176.000 -0.050 0.000 0.965 361 Q CA -0.370 55.329 55.803 -0.174 0.000 0.908 361 Q CB 1.162 29.733 28.738 -0.279 0.000 1.209 361 Q HN 0.667 nan 8.270 nan 0.000 0.489 362 L N 0.040 121.237 121.223 -0.044 0.000 2.333 362 L HA 0.381 4.721 4.340 0.000 0.000 0.269 362 L C 0.569 177.434 176.870 -0.009 0.000 1.010 362 L CA -0.669 54.164 54.840 -0.013 0.000 0.818 362 L CB 1.961 44.010 42.059 -0.017 0.000 1.306 362 L HN 0.575 nan 8.230 nan 0.000 0.430 363 S N 0.356 116.055 115.700 -0.002 0.000 2.587 363 S HA 0.106 4.576 4.470 0.000 0.000 0.260 363 S C 1.050 175.659 174.600 0.014 0.000 1.353 363 S CA -0.000 58.204 58.200 0.006 0.000 0.995 363 S CB 0.577 63.779 63.200 0.003 0.000 0.912 363 S HN 0.602 nan 8.310 nan 0.000 0.568 364 R N 1.266 121.779 120.500 0.022 0.000 2.323 364 R HA 0.120 4.460 4.340 0.000 0.000 0.198 364 R C 2.056 178.369 176.300 0.021 0.000 0.988 364 R CA 0.701 56.822 56.100 0.035 0.000 1.041 364 R CB -0.412 29.910 30.300 0.037 0.000 0.926 364 R HN 0.645 nan 8.270 nan 0.000 0.476 365 A N 0.476 123.298 122.820 0.004 0.000 2.019 365 A HA -0.095 4.225 4.320 0.000 0.000 0.219 365 A C 2.073 179.642 177.584 -0.025 0.000 1.164 365 A CA 1.126 53.157 52.037 -0.011 0.000 0.644 365 A CB -0.188 18.802 19.000 -0.017 0.000 0.805 365 A HN 0.133 nan 8.150 nan 0.000 0.449 366 V N 0.578 120.477 119.914 -0.026 0.000 2.626 366 V HA -0.170 3.950 4.120 0.000 0.000 0.252 366 V C 2.046 178.115 176.094 -0.041 0.000 1.067 366 V CA 1.786 64.057 62.300 -0.049 0.000 1.081 366 V CB -0.738 31.059 31.823 -0.043 0.000 0.686 366 V HN 0.566 nan 8.190 nan 0.000 0.468 367 E N 0.937 121.141 120.200 0.008 0.000 2.435 367 E HA 0.080 4.430 4.350 0.000 0.000 0.195 367 E C 1.980 178.577 176.600 -0.005 0.000 1.029 367 E CA 0.992 57.408 56.400 0.027 0.000 0.865 367 E CB -0.130 29.627 29.700 0.095 0.000 0.833 367 E HN 0.588 nan 8.360 nan 0.000 0.510 368 A N 1.992 124.802 122.820 -0.016 0.000 2.278 368 A HA 0.028 4.348 4.320 0.000 0.000 0.212 368 A C 0.867 178.431 177.584 -0.034 0.000 1.213 368 A CA -0.125 51.901 52.037 -0.019 0.000 0.840 368 A CB -0.330 18.662 19.000 -0.014 0.000 0.866 368 A HN 0.164 nan 8.150 nan 0.000 0.489 369 R N -1.842 118.626 120.500 -0.054 0.000 2.771 369 R HA 0.520 4.860 4.340 0.000 0.000 0.274 369 R C -2.463 173.788 176.300 -0.081 0.000 0.987 369 R CA -1.558 54.503 56.100 -0.064 0.000 0.908 369 R CB 0.604 30.860 30.300 -0.074 0.000 1.213 369 R HN -0.120 nan 8.270 nan 0.000 0.468 370 P HA -0.235 nan 4.420 nan 0.000 0.215 370 P C -0.319 176.916 177.300 -0.107 0.000 1.157 370 P CA 1.279 64.333 63.100 -0.075 0.000 0.874 370 P CB -0.108 31.557 31.700 -0.059 0.000 0.790 371 N N 0.598 119.224 118.700 -0.123 0.000 2.555 371 N HA 0.027 4.767 4.740 0.000 0.000 0.244 371 N C 0.323 175.708 175.510 -0.208 0.000 1.114 371 N CA -0.129 52.820 53.050 -0.169 0.000 0.963 371 N CB 0.109 38.499 38.487 -0.161 0.000 1.276 371 N HN -0.005 nan 8.380 nan 0.000 0.510 372 K N 1.794 122.049 120.400 -0.242 0.000 2.569 372 K HA 0.063 4.383 4.320 0.000 0.000 0.193 372 K C 0.099 176.589 176.600 -0.183 0.000 1.026 372 K CA 0.227 56.359 56.287 -0.259 0.000 1.093 372 K CB 0.232 32.407 32.500 -0.541 0.000 0.849 372 K HN 0.381 nan 8.250 nan 0.000 0.509 373 R N 1.569 121.851 120.500 -0.362 0.000 2.438 373 R HA 0.130 4.470 4.340 0.000 0.000 0.287 373 R C -2.450 173.670 176.300 -0.300 0.000 1.077 373 R CA -1.841 54.009 56.100 -0.416 0.000 1.034 373 R CB 0.160 30.118 30.300 -0.570 0.000 0.993 373 R HN -0.073 nan 8.270 nan 0.000 0.459 374 P HA 0.116 nan 4.420 nan 0.000 0.274 374 P C -0.585 176.225 177.300 -0.817 0.000 1.231 374 P CA -0.102 62.623 63.100 -0.625 0.000 0.790 374 P CB 0.830 32.017 31.700 -0.854 0.000 0.951 375 M N -0.159 118.975 119.600 -0.775 0.000 2.569 375 M HA 0.369 4.849 4.480 0.000 0.000 0.279 375 M C 0.330 176.488 176.300 -0.238 0.000 1.253 375 M CA -0.887 54.153 55.300 -0.433 0.000 0.867 375 M CB 1.349 33.829 32.600 -0.200 0.000 1.727 375 M HN -0.021 nan 8.290 nan 0.000 0.467 376 L N 0.597 121.864 121.223 0.074 0.000 2.103 376 L HA -0.226 4.114 4.340 0.000 0.000 0.215 376 L C 2.398 179.303 176.870 0.057 0.000 1.080 376 L CA 1.994 56.929 54.840 0.159 0.000 0.764 376 L CB -0.712 41.422 42.059 0.125 0.000 0.890 376 L HN 0.946 nan 8.230 nan 0.000 0.435 377 S N -0.493 115.203 115.700 -0.008 0.000 2.402 377 S HA -0.199 4.271 4.470 0.000 0.000 0.233 377 S C 1.373 175.956 174.600 -0.028 0.000 1.030 377 S CA 1.466 59.654 58.200 -0.021 0.000 1.003 377 S CB -0.345 62.830 63.200 -0.042 0.000 0.813 377 S HN 0.491 nan 8.310 nan 0.000 0.477 378 D N 1.059 121.420 120.400 -0.064 0.000 2.348 378 D HA 0.054 4.694 4.640 0.000 0.000 0.216 378 D C 1.343 177.641 176.300 -0.003 0.000 0.970 378 D CA 0.524 54.485 54.000 -0.065 0.000 0.889 378 D CB -0.100 40.609 40.800 -0.152 0.000 0.912 378 D HN 0.380 nan 8.370 nan 0.000 0.524 379 L N 0.007 121.256 121.223 0.043 0.000 2.567 379 L HA 0.128 4.468 4.340 0.000 0.000 0.225 379 L C 2.193 179.090 176.870 0.045 0.000 1.119 379 L CA -0.150 54.733 54.840 0.070 0.000 0.871 379 L CB 0.085 42.216 42.059 0.120 0.000 1.036 379 L HN -0.157 nan 8.230 nan 0.000 0.459 380 R N 1.285 121.802 120.500 0.029 0.000 2.117 380 R HA -0.243 4.097 4.340 0.000 0.000 0.243 380 R C 2.019 178.330 176.300 0.018 0.000 1.143 380 R CA 1.837 57.948 56.100 0.020 0.000 0.968 380 R CB -0.314 29.991 30.300 0.009 0.000 0.863 380 R HN 0.434 nan 8.270 nan 0.000 0.444 381 E N -0.071 120.139 120.200 0.017 0.000 2.023 381 E HA -0.156 4.194 4.350 0.000 0.000 0.196 381 E C 0.590 177.205 176.600 0.024 0.000 1.003 381 E CA 1.820 58.230 56.400 0.017 0.000 0.809 381 E CB -0.202 29.507 29.700 0.015 0.000 0.755 381 E HN 0.484 nan 8.360 nan 0.000 0.449 382 S N 0.186 115.905 115.700 0.032 0.000 2.942 382 S HA 0.337 4.807 4.470 0.000 0.000 0.244 382 S C 0.881 175.501 174.600 0.033 0.000 1.011 382 S CA 0.156 58.378 58.200 0.036 0.000 1.102 382 S CB -0.204 63.023 63.200 0.047 0.000 0.812 382 S HN 0.643 nan 8.310 nan 0.000 0.486 383 G N 1.796 110.613 108.800 0.027 0.000 2.550 383 G HA2 -0.272 3.688 3.960 0.000 0.000 0.277 383 G HA3 -0.272 3.688 3.960 0.000 0.000 0.277 383 G C 0.074 174.988 174.900 0.024 0.000 1.190 383 G CA -0.141 44.973 45.100 0.023 0.000 0.971 383 G HN 0.784 nan 8.290 nan 0.000 0.559 384 S N 1.231 116.944 115.700 0.021 0.000 3.983 384 S HA 0.443 4.913 4.470 0.000 0.000 0.194 384 S C 1.663 176.275 174.600 0.021 0.000 1.464 384 S CA 0.123 58.335 58.200 0.020 0.000 1.021 384 S CB -0.201 63.008 63.200 0.015 0.000 1.424 384 S HN 0.472 nan 8.310 nan 0.000 0.473 385 I N 0.926 121.513 120.570 0.028 0.000 2.385 385 I HA -0.051 4.119 4.170 0.000 0.000 0.244 385 I C 2.712 178.844 176.117 0.024 0.000 1.089 385 I CA 0.551 61.868 61.300 0.028 0.000 1.410 385 I CB -0.183 37.841 38.000 0.039 0.000 1.117 385 I HN 0.468 nan 8.210 nan 0.000 0.429 386 E N 1.560 121.780 120.200 0.033 0.000 2.048 386 E HA -0.330 4.020 4.350 0.000 0.000 0.202 386 E C 2.067 178.678 176.600 0.018 0.000 1.021 386 E CA 1.952 58.371 56.400 0.031 0.000 0.825 386 E CB -0.154 29.572 29.700 0.044 0.000 0.756 386 E HN 0.513 nan 8.360 nan 0.000 0.454 387 Q N 0.219 120.029 119.800 0.018 0.000 2.135 387 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 387 Q C 0.438 176.443 176.000 0.009 0.000 0.981 387 Q CA 1.545 57.355 55.803 0.013 0.000 0.856 387 Q CB -0.087 28.658 28.738 0.012 0.000 0.902 387 Q HN 0.506 nan 8.270 nan 0.000 0.425 388 D N -0.799 119.606 120.400 0.008 0.000 3.088 388 D HA 0.430 5.070 4.640 0.000 0.000 0.310 388 D C -0.834 175.468 176.300 0.003 0.000 1.351 388 D CA -0.152 53.851 54.000 0.005 0.000 0.921 388 D CB 0.649 41.452 40.800 0.005 0.000 1.045 388 D HN 0.015 nan 8.370 nan 0.000 0.504 389 A N 0.528 123.348 122.820 0.000 0.000 2.459 389 A HA 0.312 4.632 4.320 0.000 0.000 0.296 389 A C 0.134 177.712 177.584 -0.010 0.000 1.039 389 A CA -0.701 51.332 52.037 -0.006 0.000 0.698 389 A CB 1.754 20.746 19.000 -0.012 0.000 1.261 389 A HN 0.017 nan 8.150 nan 0.000 0.405 390 D N 0.393 120.787 120.400 -0.010 0.000 2.289 390 D HA 0.069 4.709 4.640 0.000 0.000 0.207 390 D C -0.191 176.098 176.300 -0.017 0.000 0.966 390 D CA 1.275 55.269 54.000 -0.009 0.000 0.868 390 D CB 0.486 41.284 40.800 -0.003 0.000 0.943 390 D HN 0.344 nan 8.370 nan 0.000 0.514 391 L N 0.748 121.954 121.223 -0.029 0.000 2.516 391 L HA 0.282 4.622 4.340 0.000 0.000 0.267 391 L C -1.550 175.265 176.870 -0.092 0.000 0.957 391 L CA -0.620 54.192 54.840 -0.048 0.000 0.860 391 L CB 2.269 44.311 42.059 -0.029 0.000 1.265 391 L HN -0.369 nan 8.230 nan 0.000 0.403 392 V N 6.012 125.836 119.914 -0.150 0.000 2.409 392 V HA 0.605 4.725 4.120 0.000 0.000 0.291 392 V C -0.053 175.765 176.094 -0.461 0.000 1.020 392 V CA -0.307 61.809 62.300 -0.306 0.000 0.848 392 V CB 1.538 33.175 31.823 -0.310 0.000 0.990 392 V HN 0.817 nan 8.190 nan 0.000 0.430 393 M N 5.113 124.395 119.600 -0.529 0.000 2.395 393 M HA 0.644 5.124 4.480 0.000 0.000 0.307 393 M C -1.359 174.585 176.300 -0.593 0.000 1.091 393 M CA -0.087 54.936 55.300 -0.462 0.000 0.919 393 M CB 2.381 34.871 32.600 -0.184 0.000 1.662 393 M HN 0.489 nan 8.290 nan 0.000 0.440 394 F N 2.639 122.540 119.950 -0.081 0.000 2.538 394 F HA 0.697 5.224 4.527 0.000 0.000 0.325 394 F C -0.246 175.465 175.800 -0.147 0.000 1.066 394 F CA -0.931 57.013 58.000 -0.094 0.000 0.946 394 F CB 1.420 40.385 39.000 -0.058 0.000 1.199 394 F HN 0.329 nan 8.300 nan 0.000 0.473 395 I N 2.076 122.679 120.570 0.055 0.000 2.406 395 I HA 0.329 4.499 4.170 0.000 0.000 0.290 395 I C -1.468 174.654 176.117 0.008 0.000 0.999 395 I CA -0.885 60.367 61.300 -0.079 0.000 1.124 395 I CB 1.713 39.590 38.000 -0.205 0.000 1.289 395 I HN 0.533 nan 8.210 nan 0.000 0.441 396 Y N 6.626 126.859 120.300 -0.112 0.000 2.442 396 Y HA 0.658 5.208 4.550 0.000 0.000 0.344 396 Y C -1.046 174.798 175.900 -0.093 0.000 0.976 396 Y CA -0.850 57.201 58.100 -0.080 0.000 1.040 396 Y CB 1.612 40.046 38.460 -0.042 0.000 1.228 396 Y HN 0.546 nan 8.280 nan 0.000 0.451 397 R N 4.085 124.177 120.500 -0.679 0.000 2.512 397 R HA 0.278 4.618 4.340 0.000 0.000 0.291 397 R C -0.524 175.494 176.300 -0.469 0.000 1.097 397 R CA -0.838 54.995 56.100 -0.445 0.000 0.940 397 R CB 1.581 31.639 30.300 -0.404 0.000 1.198 397 R HN 0.579 nan 8.270 nan 0.000 0.429 398 D N 2.198 122.477 120.400 -0.201 0.000 2.230 398 D HA -0.257 4.383 4.640 0.000 0.000 0.189 398 D C 1.149 177.457 176.300 0.012 0.000 1.006 398 D CA 2.020 56.016 54.000 -0.007 0.000 0.853 398 D CB 0.255 41.109 40.800 0.090 0.000 0.959 398 D HN 0.701 nan 8.370 nan 0.000 0.449 399 E N -0.802 119.393 120.200 -0.009 0.000 2.136 399 E HA -0.283 4.067 4.350 0.000 0.000 0.208 399 E C 2.125 178.698 176.600 -0.046 0.000 1.035 399 E CA 1.355 57.752 56.400 -0.004 0.000 0.838 399 E CB -0.434 29.271 29.700 0.008 0.000 0.748 399 E HN 0.464 nan 8.360 nan 0.000 0.459 400 Y N -0.664 119.470 120.300 -0.277 0.000 2.283 400 Y HA -0.311 4.239 4.550 0.000 0.000 0.285 400 Y C 1.309 176.844 175.900 -0.609 0.000 1.176 400 Y CA 1.772 59.583 58.100 -0.482 0.000 1.229 400 Y CB 0.015 38.049 38.460 -0.710 0.000 0.975 400 Y HN 0.152 nan 8.280 nan 0.000 0.537 401 Y N -2.606 117.714 120.300 0.033 0.000 2.589 401 Y HA 0.250 4.800 4.550 0.000 0.000 0.271 401 Y C 0.077 175.987 175.900 0.016 0.000 1.107 401 Y CA -0.223 57.890 58.100 0.022 0.000 1.273 401 Y CB 0.255 38.762 38.460 0.077 0.000 1.266 401 Y HN -0.195 nan 8.280 nan 0.000 0.504 402 N N 2.177 120.974 118.700 0.162 0.000 2.696 402 N HA 0.179 4.919 4.740 0.000 0.000 0.246 402 N C -2.384 173.179 175.510 0.088 0.000 1.057 402 N CA -1.355 51.773 53.050 0.129 0.000 0.867 402 N CB 1.391 39.962 38.487 0.140 0.000 1.141 402 N HN -0.034 nan 8.380 nan 0.000 0.517 403 P HA -0.109 nan 4.420 nan 0.000 0.236 403 P C 0.411 177.699 177.300 -0.020 0.000 1.177 403 P CA 1.114 64.222 63.100 0.013 0.000 0.773 403 P CB 0.429 32.120 31.700 -0.015 0.000 0.878 404 H N 0.042 119.118 119.070 0.010 0.000 2.465 404 H HA 0.150 4.706 4.556 0.000 0.000 0.289 404 H C 0.647 175.985 175.328 0.017 0.000 1.022 404 H CA 1.078 57.133 56.048 0.011 0.000 1.340 404 H CB 0.684 30.453 29.762 0.011 0.000 1.437 404 H HN 0.246 nan 8.280 nan 0.000 0.539 405 S N -1.107 114.673 115.700 0.134 0.000 2.565 405 S HA 0.243 4.713 4.470 0.000 0.000 0.274 405 S C -0.012 174.636 174.600 0.081 0.000 1.144 405 S CA -0.906 57.347 58.200 0.089 0.000 0.849 405 S CB 3.210 66.462 63.200 0.087 0.000 1.103 405 S HN 0.316 nan 8.310 nan 0.000 0.455 406 E N 0.478 120.719 120.200 0.067 0.000 2.717 406 E HA 0.144 4.494 4.350 0.000 0.000 0.204 406 E C -0.304 176.322 176.600 0.043 0.000 0.911 406 E CA -0.211 56.220 56.400 0.052 0.000 1.370 406 E CB 0.196 29.924 29.700 0.048 0.000 1.315 406 E HN 0.641 nan 8.360 nan 0.000 0.643 407 K N 1.527 121.955 120.400 0.047 0.000 2.110 407 K HA 0.303 4.623 4.320 0.000 0.000 0.260 407 K C 0.573 177.193 176.600 0.033 0.000 1.126 407 K CA 0.384 56.694 56.287 0.039 0.000 1.005 407 K CB 1.102 33.629 32.500 0.044 0.000 1.336 407 K HN 0.152 nan 8.250 nan 0.000 0.369 408 A N 3.862 126.698 122.820 0.027 0.000 1.885 408 A HA -0.161 4.159 4.320 0.000 0.000 0.215 408 A C 1.651 179.249 177.584 0.023 0.000 1.255 408 A CA 1.861 53.911 52.037 0.022 0.000 0.692 408 A CB -1.115 17.895 19.000 0.016 0.000 0.842 408 A HN 0.759 nan 8.150 nan 0.000 0.465 409 G N -0.557 108.250 108.800 0.012 0.000 3.741 409 G HA2 0.477 4.437 3.960 0.000 0.000 0.263 409 G HA3 0.477 4.437 3.960 0.000 0.000 0.263 409 G C -0.244 174.638 174.900 -0.031 0.000 1.175 409 G CA -0.243 44.847 45.100 -0.017 0.000 1.642 409 G HN 0.358 nan 8.290 nan 0.000 0.644 410 I N 1.066 121.637 120.570 0.003 0.000 2.418 410 I HA 0.537 4.707 4.170 0.000 0.000 0.287 410 I C -0.054 176.057 176.117 -0.009 0.000 1.008 410 I CA -0.875 60.426 61.300 0.001 0.000 1.104 410 I CB 2.190 40.201 38.000 0.019 0.000 1.264 410 I HN 0.185 nan 8.210 nan 0.000 0.438 411 A N 5.832 128.643 122.820 -0.015 0.000 2.342 411 A HA 0.649 4.969 4.320 0.000 0.000 0.323 411 A C -0.627 176.954 177.584 -0.004 0.000 1.125 411 A CA -0.559 51.450 52.037 -0.045 0.000 0.785 411 A CB 1.000 19.967 19.000 -0.056 0.000 1.221 411 A HN 0.726 nan 8.150 nan 0.000 0.463 412 E N 1.101 121.309 120.200 0.014 0.000 2.191 412 E HA 0.453 4.803 4.350 0.000 0.000 0.278 412 E C -1.361 175.219 176.600 -0.034 0.000 0.972 412 E CA -0.459 55.955 56.400 0.024 0.000 0.804 412 E CB 1.692 31.451 29.700 0.099 0.000 1.110 412 E HN 0.494 nan 8.360 nan 0.000 0.394 413 I N 4.097 124.623 120.570 -0.073 0.000 2.371 413 I HA 0.188 4.358 4.170 0.000 0.000 0.282 413 I C -0.745 175.346 176.117 -0.044 0.000 1.031 413 I CA -0.268 60.954 61.300 -0.129 0.000 1.180 413 I CB 0.642 38.505 38.000 -0.229 0.000 1.336 413 I HN 0.373 nan 8.210 nan 0.000 0.467 414 I N 6.961 127.541 120.570 0.017 0.000 2.337 414 I HA 0.154 4.324 4.170 0.000 0.000 0.291 414 I C 0.075 176.220 176.117 0.048 0.000 1.046 414 I CA -0.263 61.081 61.300 0.072 0.000 1.324 414 I CB 0.849 38.941 38.000 0.154 0.000 1.409 414 I HN 0.125 nan 8.210 nan 0.000 0.494 415 V N 6.849 126.769 119.914 0.009 0.000 2.356 415 V HA 0.209 4.329 4.120 0.000 0.000 0.258 415 V C 1.390 177.486 176.094 0.003 0.000 1.065 415 V CA 0.044 62.324 62.300 -0.035 0.000 0.935 415 V CB 0.436 32.247 31.823 -0.020 0.000 1.061 415 V HN 1.017 nan 8.190 nan 0.000 0.484 416 G N 4.290 113.077 108.800 -0.022 0.000 2.623 416 G HA2 0.038 3.998 3.960 0.000 0.000 0.214 416 G HA3 0.038 3.998 3.960 0.000 0.000 0.214 416 G C 0.533 175.454 174.900 0.034 0.000 1.138 416 G CA 0.185 45.345 45.100 0.100 0.000 0.794 416 G HN 0.555 nan 8.290 nan 0.000 0.535 417 K N -0.866 119.517 120.400 -0.028 0.000 2.578 417 K HA 0.413 4.733 4.320 0.000 0.000 0.269 417 K C -1.792 174.791 176.600 -0.029 0.000 0.941 417 K CA -0.663 55.613 56.287 -0.018 0.000 0.847 417 K CB 1.675 34.163 32.500 -0.019 0.000 1.397 417 K HN 0.104 nan 8.250 nan 0.000 0.422 418 Q N 1.975 121.767 119.800 -0.013 0.000 2.685 418 Q HA 0.388 4.728 4.340 0.000 0.000 0.301 418 Q C -0.494 175.504 176.000 -0.003 0.000 0.924 418 Q CA -0.636 55.161 55.803 -0.010 0.000 0.755 418 Q CB 1.698 30.433 28.738 -0.005 0.000 1.470 418 Q HN 0.591 nan 8.270 nan 0.000 0.434 419 R N 0.053 120.553 120.500 -0.001 0.000 2.098 419 R HA 0.193 4.533 4.340 0.000 0.000 0.203 419 R C 1.457 177.759 176.300 0.004 0.000 1.166 419 R CA 0.555 56.656 56.100 0.002 0.000 1.090 419 R CB -0.402 29.900 30.300 0.003 0.000 0.992 419 R HN 0.595 nan 8.270 nan 0.000 0.477 420 N N 0.281 118.985 118.700 0.006 0.000 2.028 420 N HA -0.094 4.646 4.740 0.000 0.000 0.194 420 N C 1.276 176.790 175.510 0.008 0.000 1.050 420 N CA 1.603 54.658 53.050 0.007 0.000 0.848 420 N CB -0.340 38.153 38.487 0.009 0.000 1.038 420 N HN 0.156 nan 8.380 nan 0.000 0.423 421 G N 0.842 109.647 108.800 0.008 0.000 2.828 421 G HA2 0.519 4.479 3.960 0.000 0.000 0.244 421 G HA3 0.519 4.479 3.960 0.000 0.000 0.244 421 G C -2.450 172.454 174.900 0.007 0.000 1.365 421 G CA -0.510 44.595 45.100 0.008 0.000 1.041 421 G HN 0.099 nan 8.290 nan 0.000 0.560 422 P HA 0.333 nan 4.420 nan 0.000 0.310 422 P C 0.110 177.414 177.300 0.007 0.000 1.309 422 P CA -0.272 62.832 63.100 0.007 0.000 0.769 422 P CB 0.631 32.335 31.700 0.007 0.000 1.327 423 T N -3.836 110.722 114.554 0.008 0.000 2.788 423 T HA 0.639 4.989 4.350 0.000 0.000 0.287 423 T C 0.467 175.173 174.700 0.010 0.000 1.007 423 T CA -0.114 61.992 62.100 0.010 0.000 1.005 423 T CB 0.113 68.990 68.868 0.015 0.000 1.012 423 T HN 0.813 nan 8.240 nan 0.000 0.530 424 G N -0.384 108.423 108.800 0.012 0.000 2.325 424 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 424 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 424 G C -1.240 173.666 174.900 0.010 0.000 1.448 424 G CA -0.922 44.184 45.100 0.009 0.000 0.838 424 G HN 0.821 nan 8.290 nan 0.000 0.579 425 T N 0.401 114.958 114.554 0.006 0.000 2.792 425 T HA 0.638 4.988 4.350 0.000 0.000 0.280 425 T C -0.137 174.565 174.700 0.003 0.000 0.990 425 T CA -0.433 61.669 62.100 0.003 0.000 0.960 425 T CB 1.665 70.531 68.868 -0.003 0.000 0.939 425 T HN 0.628 nan 8.240 nan 0.000 0.439 426 V N 2.871 122.783 119.914 -0.002 0.000 2.667 426 V HA 0.510 4.630 4.120 0.000 0.000 0.308 426 V C 0.041 176.128 176.094 -0.012 0.000 1.048 426 V CA -0.908 61.392 62.300 -0.001 0.000 0.928 426 V CB 2.026 33.853 31.823 0.005 0.000 1.004 426 V HN 0.826 nan 8.190 nan 0.000 0.444 427 E N 2.668 122.866 120.200 -0.002 0.000 2.176 427 E HA 0.707 5.057 4.350 0.000 0.000 0.267 427 E C -1.467 175.130 176.600 -0.005 0.000 0.893 427 E CA -0.387 56.013 56.400 0.001 0.000 0.761 427 E CB 1.601 31.310 29.700 0.015 0.000 1.133 427 E HN 0.516 nan 8.360 nan 0.000 0.409 428 L N 2.064 123.281 121.223 -0.009 0.000 2.283 428 L HA 0.412 4.752 4.340 0.000 0.000 0.259 428 L C -0.339 176.536 176.870 0.007 0.000 1.027 428 L CA -1.108 53.730 54.840 -0.002 0.000 0.828 428 L CB 2.067 44.094 42.059 -0.054 0.000 1.380 428 L HN 0.412 nan 8.230 nan 0.000 0.425 429 Q N 1.199 120.996 119.800 -0.005 0.000 2.294 429 Q HA 0.320 4.660 4.340 0.000 0.000 0.257 429 Q C -1.487 174.308 176.000 -0.341 0.000 0.955 429 Q CA -0.078 55.637 55.803 -0.148 0.000 0.936 429 Q CB 1.373 30.044 28.738 -0.112 0.000 1.188 429 Q HN 0.266 nan 8.270 nan 0.000 0.420 430 F N 3.872 123.470 119.950 -0.587 0.000 2.427 430 F HA 0.255 4.782 4.527 0.000 0.000 0.348 430 F C -0.661 174.777 175.800 -0.605 0.000 1.125 430 F CA -0.761 56.813 58.000 -0.710 0.000 0.989 430 F CB 0.864 39.505 39.000 -0.599 0.000 1.165 430 F HN 0.495 nan 8.300 nan 0.000 0.442 431 H N 6.578 125.202 119.070 -0.743 0.000 2.690 431 H HA 0.380 4.936 4.556 0.000 0.000 0.280 431 H C 0.785 175.693 175.328 -0.699 0.000 1.138 431 H CA 0.096 55.848 56.048 -0.493 0.000 1.241 431 H CB 1.280 30.888 29.762 -0.257 0.000 1.394 431 H HN 0.830 nan 8.280 nan 0.000 0.489 432 A N 2.998 125.550 122.820 -0.446 0.000 2.076 432 A HA -0.168 4.152 4.320 0.000 0.000 0.220 432 A C 2.241 179.720 177.584 -0.176 0.000 1.160 432 A CA 1.425 53.294 52.037 -0.280 0.000 0.653 432 A CB -0.197 18.795 19.000 -0.014 0.000 0.801 432 A HN 0.580 nan 8.150 nan 0.000 0.455 433 S N -0.819 114.802 115.700 -0.131 0.000 2.359 433 S HA -0.161 4.309 4.470 0.000 0.000 0.224 433 S C 1.529 175.957 174.600 -0.286 0.000 1.035 433 S CA 1.427 59.538 58.200 -0.148 0.000 1.018 433 S CB -0.383 62.787 63.200 -0.050 0.000 0.876 433 S HN 0.792 nan 8.310 nan 0.000 0.448 434 H N -0.437 118.555 119.070 -0.130 0.000 2.784 434 H HA 0.321 4.877 4.556 0.000 0.000 0.273 434 H C -0.034 175.221 175.328 -0.121 0.000 1.112 434 H CA 0.096 56.079 56.048 -0.108 0.000 1.162 434 H CB 0.584 30.286 29.762 -0.100 0.000 1.586 434 H HN 0.056 nan 8.280 nan 0.000 0.548 435 V N 1.524 121.341 119.914 -0.162 0.000 5.830 435 V HA -0.306 3.814 4.120 0.000 0.000 0.274 435 V C 0.580 176.593 176.094 -0.136 0.000 0.632 435 V CA 1.160 63.323 62.300 -0.229 0.000 0.594 435 V CB -2.010 29.832 31.823 0.031 0.000 0.249 435 V HN 0.460 nan 8.190 nan 0.000 0.697 436 R N 0.133 120.459 120.500 -0.290 0.000 2.803 436 R HA 0.766 5.106 4.340 0.000 0.000 0.276 436 R C -1.114 175.144 176.300 -0.070 0.000 0.978 436 R CA -0.836 55.270 56.100 0.010 0.000 0.939 436 R CB 1.591 31.963 30.300 0.119 0.000 1.179 436 R HN 0.200 nan 8.270 nan 0.000 0.472 437 F N 1.805 121.912 119.950 0.262 0.000 2.482 437 F HA 0.448 4.975 4.527 0.000 0.000 0.331 437 F C -0.018 176.008 175.800 0.377 0.000 1.115 437 F CA -0.496 57.698 58.000 0.323 0.000 0.955 437 F CB 1.958 41.243 39.000 0.475 0.000 1.136 437 F HN 0.482 nan 8.300 nan 0.000 0.452 438 N N 0.794 119.770 118.700 0.459 0.000 2.629 438 N HA 0.340 5.080 4.740 0.000 0.000 0.279 438 N C -1.457 174.273 175.510 0.366 0.000 1.344 438 N CA -0.835 52.477 53.050 0.437 0.000 0.789 438 N CB 1.027 39.741 38.487 0.379 0.000 1.508 438 N HN 0.359 nan 8.380 nan 0.000 0.516 439 D N 0.104 120.707 120.400 0.339 0.000 2.377 439 D HA 0.256 4.896 4.640 0.000 0.000 0.245 439 D C -0.051 176.342 176.300 0.155 0.000 1.196 439 D CA -0.159 53.994 54.000 0.254 0.000 0.962 439 D CB 0.792 41.735 40.800 0.238 0.000 1.127 439 D HN 0.213 nan 8.370 nan 0.000 0.471 440 L N 0.000 121.291 121.223 0.113 0.000 2.949 440 L HA 0.000 4.340 4.340 0.000 0.000 0.249 440 L CA 0.000 54.888 54.840 0.079 0.000 0.813 440 L CB 0.000 42.093 42.059 0.057 0.000 0.961 440 L HN 0.000 nan 8.230 nan 0.000 0.502