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 3ghb_1_M DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NYVLWYQQFP GTAPKLLIYG DATA SEQUENCE NNKRPSGIPD RFSGSKSGTS ATLGITGLQT GDEADYFcAT WDSGDWVFGG DATA SEQUENCE GTKLTLSQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE C 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.021 176.000 0.035 0.000 1.003 1 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 2 S N 1.005 116.729 115.700 0.040 0.000 2.489 2 S HA 0.215 4.685 4.470 0.001 0.000 0.277 2 S C 1.341 175.973 174.600 0.053 0.000 1.230 2 S CA -0.253 57.979 58.200 0.054 0.000 1.053 2 S CB 1.254 64.489 63.200 0.058 0.000 0.955 2 S HN 0.216 nan 8.310 nan 0.000 0.488 3 V N 5.868 125.818 119.914 0.060 0.000 2.370 3 V HA -0.153 3.967 4.120 0.001 0.000 0.252 3 V C 0.882 176.992 176.094 0.027 0.000 1.068 3 V CA 1.613 63.937 62.300 0.040 0.000 1.061 3 V CB -0.692 31.154 31.823 0.037 0.000 0.656 3 V HN 0.654 nan 8.190 nan 0.000 0.455 4 L N -0.594 120.654 121.223 0.042 0.000 2.346 4 L HA 0.471 4.812 4.340 0.001 0.000 0.274 4 L C -0.215 176.687 176.870 0.053 0.000 1.007 4 L CA -0.225 54.634 54.840 0.031 0.000 0.818 4 L CB 1.979 44.049 42.059 0.017 0.000 1.284 4 L HN -0.035 nan 8.230 nan 0.000 0.424 5 T N 2.143 116.727 114.554 0.050 0.000 2.771 5 T HA 0.507 4.857 4.350 0.001 0.000 0.281 5 T C -0.528 174.226 174.700 0.090 0.000 0.982 5 T CA -0.614 61.524 62.100 0.064 0.000 0.978 5 T CB 1.362 70.259 68.868 0.049 0.000 0.930 5 T HN 0.483 nan 8.240 nan 0.000 0.447 6 Q N 2.573 122.438 119.800 0.108 0.000 2.423 6 Q HA 0.469 4.810 4.340 0.001 0.000 0.278 6 Q C -2.656 173.410 176.000 0.111 0.000 1.097 6 Q CA -2.449 53.439 55.803 0.143 0.000 0.809 6 Q CB 2.020 30.881 28.738 0.206 0.000 1.391 6 Q HN 0.390 nan 8.270 nan 0.000 0.428 7 P HA 0.073 nan 4.420 nan 0.000 0.271 7 P C -2.309 175.036 177.300 0.076 0.000 1.216 7 P CA -1.113 62.029 63.100 0.070 0.000 0.776 7 P CB 0.773 32.506 31.700 0.055 0.000 0.881 8 P HA -0.158 nan 4.420 nan 0.000 0.216 8 P C 0.588 177.920 177.300 0.053 0.000 1.157 8 P CA 1.832 64.963 63.100 0.052 0.000 0.880 8 P CB 0.055 31.774 31.700 0.032 0.000 0.791 12 S N 3.670 119.345 115.700 -0.041 0.000 2.638 12 S HA 1.067 5.538 4.470 0.001 0.000 0.274 12 S C -0.608 173.977 174.600 -0.026 0.000 1.157 12 S CA -0.091 58.088 58.200 -0.034 0.000 0.826 12 S CB 1.986 65.149 63.200 -0.062 0.000 1.139 12 S HN 2.630 nan 8.310 nan 0.000 0.474 13 A N 0.177 122.993 122.820 -0.007 0.000 2.586 13 A HA 0.886 5.207 4.320 0.001 0.000 0.291 13 A C -0.484 177.112 177.584 0.019 0.000 1.062 13 A CA -0.476 51.558 52.037 -0.005 0.000 0.666 13 A CB 0.326 19.310 19.000 -0.027 0.000 1.281 13 A HN 2.049 nan 8.150 nan 0.000 0.421 14 A N 0.579 123.411 122.820 0.019 0.000 2.271 14 A HA 0.814 5.135 4.320 0.001 0.000 0.288 14 A C -2.625 174.971 177.584 0.019 0.000 1.094 14 A CA -1.634 50.422 52.037 0.033 0.000 0.828 14 A CB -0.387 18.631 19.000 0.030 0.000 1.091 14 A HN 0.493 nan 8.150 nan 0.000 0.493 15 P HA 0.272 nan 4.420 nan 0.000 0.266 15 P C 0.985 178.285 177.300 0.001 0.000 1.195 15 P CA 1.952 65.063 63.100 0.018 0.000 0.768 15 P CB 0.677 32.394 31.700 0.028 0.000 0.838 16 G N 1.118 109.910 108.800 -0.014 0.000 2.241 16 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 16 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 16 G C 0.342 175.220 174.900 -0.036 0.000 0.998 16 G CA -0.162 44.923 45.100 -0.024 0.000 0.621 16 G HN 0.559 nan 8.290 nan 0.000 0.519 17 Q N 0.285 120.063 119.800 -0.036 0.000 2.177 17 Q HA 0.599 4.940 4.340 0.001 0.000 0.183 17 Q C 0.439 176.396 176.000 -0.073 0.000 1.040 17 Q CA -0.007 55.769 55.803 -0.046 0.000 1.089 17 Q CB 0.580 29.297 28.738 -0.035 0.000 1.130 17 Q HN 0.608 nan 8.270 nan 0.000 0.575 18 K N -1.387 118.965 120.400 -0.080 0.000 2.443 18 K HA 0.742 5.063 4.320 0.001 0.000 0.251 18 K C -0.957 175.578 176.600 -0.108 0.000 0.972 18 K CA -0.830 55.390 56.287 -0.111 0.000 0.833 18 K CB 1.876 34.310 32.500 -0.110 0.000 1.317 18 K HN 0.431 nan 8.250 nan 0.000 0.441 19 V N -2.832 116.997 119.914 -0.141 0.000 3.202 19 V HA 0.758 4.879 4.120 0.001 0.000 0.306 19 V C -1.081 174.914 176.094 -0.166 0.000 1.283 19 V CA -0.585 61.635 62.300 -0.133 0.000 1.065 19 V CB 1.569 33.314 31.823 -0.129 0.000 1.079 19 V HN 1.120 nan 8.190 nan 0.000 0.448 20 T N -0.854 113.612 114.554 -0.146 0.000 2.916 20 T HA 0.829 5.180 4.350 0.001 0.000 0.305 20 T C -0.980 173.635 174.700 -0.142 0.000 1.119 20 T CA -0.519 61.481 62.100 -0.166 0.000 1.008 20 T CB 1.793 70.590 68.868 -0.118 0.000 1.129 20 T HN 0.883 nan 8.240 nan 0.000 0.480 21 I N 2.643 123.104 120.570 -0.183 0.000 2.468 21 I HA 0.390 4.560 4.170 0.001 0.000 0.285 21 I C 0.434 176.575 176.117 0.039 0.000 1.039 21 I CA -0.876 60.380 61.300 -0.073 0.000 1.074 21 I CB 2.249 40.194 38.000 -0.093 0.000 1.228 21 I HN 0.936 nan 8.210 nan 0.000 0.436 22 S N 4.106 119.883 115.700 0.127 0.000 2.652 22 S HA 0.533 5.004 4.470 0.001 0.000 0.270 22 S C -0.418 174.367 174.600 0.308 0.000 1.243 22 S CA -0.629 57.686 58.200 0.192 0.000 0.999 22 S CB 1.960 65.224 63.200 0.106 0.000 0.973 22 S HN 0.749 nan 8.310 nan 0.000 0.544 23 c N 2.371 121.132 118.600 0.268 0.000 2.781 23 c HA 0.632 5.202 4.570 0.001 0.000 0.348 23 c C -0.376 173.766 174.090 0.087 0.000 1.051 23 c CA -0.403 56.033 56.329 0.178 0.000 1.347 23 c CB -0.163 42.415 42.510 0.112 0.000 1.846 23 c HN 0.915 nan 8.230 nan 0.000 0.473 24 S N 3.528 119.265 115.700 0.061 0.000 2.499 24 S HA 0.829 5.299 4.470 0.001 0.000 0.279 24 S C 0.545 175.149 174.600 0.007 0.000 1.219 24 S CA 0.032 58.251 58.200 0.031 0.000 1.062 24 S CB 1.609 64.828 63.200 0.032 0.000 0.978 24 S HN 1.113 nan 8.310 nan 0.000 0.489 25 G N 1.029 109.821 108.800 -0.013 0.000 3.183 25 G HA2 0.595 4.555 3.960 0.001 0.000 0.247 25 G HA3 0.595 4.555 3.960 0.001 0.000 0.247 25 G C 0.409 175.289 174.900 -0.034 0.000 1.211 25 G CA 0.094 45.175 45.100 -0.031 0.000 0.835 25 G HN 0.694 nan 8.290 nan 0.000 0.604 26 S N -1.099 114.571 115.700 -0.050 0.000 3.429 26 S HA 0.142 4.612 4.470 0.001 0.000 0.237 26 S C 1.512 176.073 174.600 -0.064 0.000 1.037 26 S CA 1.421 59.593 58.200 -0.047 0.000 0.806 26 S CB -0.267 62.910 63.200 -0.040 0.000 0.882 26 S HN 1.422 nan 8.310 nan 0.000 0.556 27 N N 3.211 121.821 118.700 -0.150 0.000 2.209 27 N HA -0.362 4.379 4.740 0.001 0.000 0.153 27 N C 0.979 176.316 175.510 -0.288 0.000 0.326 27 N CA 2.275 55.185 53.050 -0.233 0.000 1.500 27 N CB -1.984 36.396 38.487 -0.178 0.000 1.300 27 N HN 0.493 nan 8.380 nan 0.000 0.409 28 I N 0.983 121.419 120.570 -0.223 0.000 2.248 28 I HA -0.218 3.952 4.170 0.001 0.000 0.248 28 I C 2.721 178.712 176.117 -0.209 0.000 1.107 28 I CA 1.766 62.936 61.300 -0.216 0.000 1.373 28 I CB -1.219 36.698 38.000 -0.138 0.000 1.055 28 I HN 0.656 nan 8.210 nan 0.000 0.418 29 G N 1.681 110.381 108.800 -0.167 0.000 2.628 29 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 29 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 29 G C 1.211 176.008 174.900 -0.171 0.000 1.240 29 G CA 1.241 46.256 45.100 -0.142 0.000 0.792 29 G HN 0.390 nan 8.290 nan 0.000 0.593 30 N N 1.056 119.643 118.700 -0.187 0.000 2.230 30 N HA 0.107 4.848 4.740 0.001 0.000 0.202 30 N C -0.085 175.273 175.510 -0.254 0.000 1.119 30 N CA 0.087 53.030 53.050 -0.178 0.000 0.851 30 N CB 0.385 38.808 38.487 -0.106 0.000 0.990 30 N HN 0.309 nan 8.380 nan 0.000 0.497 31 N N 0.040 118.495 118.700 -0.408 0.000 2.577 31 N HA 0.263 5.003 4.740 0.001 0.000 0.285 31 N C -0.957 174.203 175.510 -0.584 0.000 1.309 31 N CA -0.443 52.240 53.050 -0.611 0.000 0.798 31 N CB 0.831 38.535 38.487 -1.305 0.000 1.463 31 N HN -0.105 nan 8.380 nan 0.000 0.518 32 Y N 0.137 120.117 120.300 -0.533 0.000 2.309 32 Y HA 0.258 4.808 4.550 0.000 0.000 0.327 32 Y C 0.716 176.499 175.900 -0.195 0.000 1.172 32 Y CA -0.427 57.557 58.100 -0.194 0.000 1.280 32 Y CB 0.666 39.186 38.460 0.101 0.000 1.234 32 Y HN 0.026 nan 8.280 nan 0.000 0.512 33 V N 4.959 124.902 119.914 0.047 0.000 2.617 33 V HA 0.399 4.519 4.120 0.001 0.000 0.298 33 V C -0.023 176.112 176.094 0.068 0.000 1.048 33 V CA -0.916 61.377 62.300 -0.012 0.000 0.964 33 V CB 1.361 33.145 31.823 -0.066 0.000 1.004 33 V HN 0.565 nan 8.190 nan 0.000 0.466 34 L N 2.528 123.727 121.223 -0.039 0.000 2.341 34 L HA 0.615 4.955 4.340 0.001 0.000 0.267 34 L C -1.411 175.288 176.870 -0.284 0.000 1.009 34 L CA -0.401 54.422 54.840 -0.029 0.000 0.819 34 L CB 2.403 44.503 42.059 0.067 0.000 1.323 34 L HN 0.601 nan 8.230 nan 0.000 0.425 35 W N 0.748 121.954 121.300 -0.157 0.000 2.839 35 W HA 0.552 5.213 4.660 0.000 0.000 0.334 35 W C -1.067 175.218 176.519 -0.390 0.000 1.064 35 W CA -0.249 57.005 57.345 -0.152 0.000 1.236 35 W CB 1.566 31.000 29.460 -0.042 0.000 1.405 35 W HN 0.170 nan 8.180 nan 0.000 0.478 36 Y N 1.632 121.824 120.300 -0.180 0.000 2.468 36 Y HA 0.405 4.955 4.550 0.001 0.000 0.342 36 Y C 0.134 175.830 175.900 -0.339 0.000 1.021 36 Y CA -1.126 56.720 58.100 -0.424 0.000 1.079 36 Y CB 2.208 40.056 38.460 -1.019 0.000 1.226 36 Y HN 0.302 nan 8.280 nan 0.000 0.460 37 Q N 2.623 122.352 119.800 -0.118 0.000 2.306 37 Q HA 0.486 4.827 4.340 0.001 0.000 0.265 37 Q C -1.573 174.233 176.000 -0.325 0.000 1.022 37 Q CA -0.886 54.694 55.803 -0.371 0.000 0.853 37 Q CB 2.006 30.545 28.738 -0.330 0.000 1.327 37 Q HN 0.796 nan 8.270 nan 0.000 0.449 38 Q N 3.280 122.801 119.800 -0.465 0.000 2.263 38 Q HA 0.352 4.692 4.340 0.001 0.000 0.262 38 Q C -1.829 173.952 176.000 -0.365 0.000 0.984 38 Q CA -0.467 55.183 55.803 -0.255 0.000 0.813 38 Q CB 1.090 29.834 28.738 0.011 0.000 1.299 38 Q HN 0.564 nan 8.270 nan 0.000 0.428 39 F N 2.893 122.828 119.950 -0.025 0.000 2.380 39 F HA 0.529 5.056 4.527 0.001 0.000 0.321 39 F C -1.775 174.026 175.800 0.003 0.000 1.103 39 F CA -2.172 55.822 58.000 -0.009 0.000 1.067 39 F CB 0.489 39.490 39.000 0.002 0.000 1.265 39 F HN 0.464 nan 8.300 nan 0.000 0.517 40 P HA 0.136 nan 4.420 nan 0.000 0.264 40 P C 0.332 177.690 177.300 0.096 0.000 1.193 40 P CA 0.849 64.022 63.100 0.122 0.000 0.763 40 P CB 0.331 32.099 31.700 0.114 0.000 0.810 41 G N 1.850 110.684 108.800 0.058 0.000 2.203 41 G HA2 -0.223 3.737 3.960 0.001 0.000 0.263 41 G HA3 -0.223 3.737 3.960 0.001 0.000 0.263 41 G C 0.156 175.084 174.900 0.046 0.000 1.012 41 G CA 0.369 45.492 45.100 0.038 0.000 0.749 41 G HN 0.598 nan 8.290 nan 0.000 0.512 42 T N -0.034 114.562 114.554 0.070 0.000 2.893 42 T HA 0.743 5.094 4.350 0.001 0.000 0.291 42 T C 0.503 175.238 174.700 0.057 0.000 1.028 42 T CA 0.207 62.355 62.100 0.080 0.000 0.995 42 T CB 1.901 70.863 68.868 0.157 0.000 1.051 42 T HN 1.313 nan 8.240 nan 0.000 0.470 43 A N 3.297 126.143 122.820 0.043 0.000 2.445 43 A HA 0.525 4.845 4.320 0.001 0.000 0.242 43 A C -2.325 175.283 177.584 0.040 0.000 1.075 43 A CA -1.009 51.040 52.037 0.021 0.000 0.777 43 A CB -0.651 18.356 19.000 0.012 0.000 1.013 43 A HN 0.524 nan 8.150 nan 0.000 0.493 44 P HA 0.158 nan 4.420 nan 0.000 0.265 44 P C -0.553 176.824 177.300 0.130 0.000 1.193 44 P CA 0.203 63.336 63.100 0.056 0.000 0.765 44 P CB 0.430 32.111 31.700 -0.032 0.000 0.823 45 K N 3.367 123.856 120.400 0.148 0.000 2.244 45 K HA 0.364 4.685 4.320 0.001 0.000 0.260 45 K C -0.827 175.832 176.600 0.098 0.000 0.951 45 K CA -0.998 55.364 56.287 0.126 0.000 0.826 45 K CB 0.707 33.235 32.500 0.047 0.000 1.108 45 K HN 0.238 nan 8.250 nan 0.000 0.433 46 L N 5.993 127.217 121.223 0.001 0.000 2.477 46 L HA 0.086 4.426 4.340 0.001 0.000 0.272 46 L C 0.182 176.937 176.870 -0.192 0.000 1.157 46 L CA 0.631 55.293 54.840 -0.297 0.000 0.889 46 L CB 0.346 42.255 42.059 -0.250 0.000 1.158 46 L HN 0.861 nan 8.230 nan 0.000 0.473 47 L N 5.471 126.575 121.223 -0.199 0.000 2.425 47 L HA 0.352 4.692 4.340 0.001 0.000 0.215 47 L C 0.127 176.981 176.870 -0.027 0.000 1.065 47 L CA 0.213 54.962 54.840 -0.152 0.000 0.842 47 L CB 0.270 42.233 42.059 -0.160 0.000 1.033 47 L HN 0.495 nan 8.230 nan 0.000 0.474 48 I N -0.977 119.625 120.570 0.053 0.000 2.722 48 I HA 0.216 4.387 4.170 0.001 0.000 0.292 48 I C -1.386 174.871 176.117 0.233 0.000 1.267 48 I CA -0.823 60.579 61.300 0.170 0.000 1.036 48 I CB 2.503 40.625 38.000 0.203 0.000 1.281 48 I HN -0.104 nan 8.210 nan 0.000 0.423 49 Y N 2.353 122.690 120.300 0.061 0.000 2.665 49 Y HA 0.786 5.337 4.550 0.001 0.000 0.336 49 Y C 0.808 176.793 175.900 0.143 0.000 1.085 49 Y CA -1.559 56.593 58.100 0.087 0.000 1.096 49 Y CB 0.732 39.222 38.460 0.049 0.000 1.301 49 Y HN 0.718 nan 8.280 nan 0.000 0.493 50 G N 2.686 111.571 108.800 0.143 0.000 2.379 50 G HA2 -0.369 3.591 3.960 0.001 0.000 0.297 50 G HA3 -0.369 3.591 3.960 0.001 0.000 0.297 50 G C 0.422 175.428 174.900 0.177 0.000 1.004 50 G CA 0.920 46.103 45.100 0.138 0.000 0.921 50 G HN 1.089 nan 8.290 nan 0.000 0.511 51 N N -1.165 117.648 118.700 0.189 0.000 1.904 51 N HA -0.272 4.468 4.740 0.001 0.000 0.217 51 N C 1.121 176.698 175.510 0.111 0.000 1.020 51 N CA 2.465 55.601 53.050 0.144 0.000 3.606 51 N CB -1.237 37.302 38.487 0.087 0.000 0.733 51 N HN 1.176 nan 8.380 nan 0.000 0.351 52 N N 0.115 118.826 118.700 0.018 0.000 2.142 52 N HA 0.085 4.825 4.740 0.001 0.000 0.233 52 N C -0.749 174.708 175.510 -0.089 0.000 1.335 52 N CA -0.092 52.951 53.050 -0.011 0.000 0.837 52 N CB 0.762 39.246 38.487 -0.005 0.000 1.238 52 N HN 0.223 nan 8.380 nan 0.000 0.501 53 K N 1.059 121.307 120.400 -0.252 0.000 2.143 53 K HA 0.379 4.699 4.320 0.001 0.000 0.272 53 K C -0.258 176.246 176.600 -0.161 0.000 1.001 53 K CA -0.371 55.685 56.287 -0.385 0.000 0.915 53 K CB 1.767 33.645 32.500 -1.037 0.000 1.047 53 K HN 0.015 nan 8.250 nan 0.000 0.458 54 R N 2.962 123.480 120.500 0.030 0.000 2.338 54 R HA 0.291 4.631 4.340 0.001 0.000 0.317 54 R C -2.369 174.073 176.300 0.236 0.000 0.968 54 R CA -1.911 54.271 56.100 0.136 0.000 0.849 54 R CB 1.084 31.437 30.300 0.087 0.000 1.128 54 R HN 0.394 nan 8.270 nan 0.000 0.448 55 P HA -0.014 nan 4.420 nan 0.000 0.272 55 P C -0.450 176.891 177.300 0.068 0.000 1.230 55 P CA -0.338 62.837 63.100 0.124 0.000 0.788 55 P CB 0.797 32.502 31.700 0.009 0.000 0.949 56 S N 0.875 116.602 115.700 0.044 0.000 2.563 56 S HA 0.299 4.770 4.470 0.001 0.000 0.294 56 S C 1.407 176.021 174.600 0.024 0.000 1.279 56 S CA 1.172 59.393 58.200 0.035 0.000 1.069 56 S CB -1.187 62.027 63.200 0.023 0.000 0.828 56 S HN 0.860 nan 8.310 nan 0.000 0.497 57 G N 3.995 112.814 108.800 0.031 0.000 2.279 57 G HA2 -0.189 3.772 3.960 0.001 0.000 0.223 57 G HA3 -0.189 3.772 3.960 0.001 0.000 0.223 57 G C 0.048 174.967 174.900 0.032 0.000 1.015 57 G CA -0.009 45.108 45.100 0.029 0.000 0.621 57 G HN 0.694 nan 8.290 nan 0.000 0.506 58 I N 4.186 124.768 120.570 0.020 0.000 2.322 58 I HA 0.305 4.475 4.170 0.001 0.000 0.292 58 I C -1.418 174.762 176.117 0.104 0.000 1.060 58 I CA -2.855 58.446 61.300 0.002 0.000 1.309 58 I CB 0.239 38.195 38.000 -0.073 0.000 1.415 58 I HN 0.062 nan 8.210 nan 0.000 0.492 59 P HA 0.054 nan 4.420 nan 0.000 0.270 59 P C 0.097 177.530 177.300 0.222 0.000 1.223 59 P CA -0.158 63.060 63.100 0.197 0.000 0.785 59 P CB 0.721 32.545 31.700 0.208 0.000 0.923 60 D N 0.485 120.956 120.400 0.119 0.000 2.392 60 D HA -0.122 4.519 4.640 0.001 0.000 0.228 60 D C 1.400 177.721 176.300 0.036 0.000 1.003 60 D CA 0.619 54.667 54.000 0.080 0.000 0.917 60 D CB -0.398 40.425 40.800 0.039 0.000 0.890 60 D HN 0.277 nan 8.370 nan 0.000 0.532 61 R N -0.604 119.905 120.500 0.016 0.000 2.148 61 R HA 0.028 4.368 4.340 0.001 0.000 0.227 61 R C -0.061 176.056 176.300 -0.306 0.000 1.103 61 R CA 0.490 56.479 56.100 -0.184 0.000 0.983 61 R CB -0.185 29.924 30.300 -0.318 0.000 0.874 61 R HN 0.248 nan 8.270 nan 0.000 0.451 62 F N 0.595 120.509 119.950 -0.059 0.000 2.408 62 F HA 0.214 4.742 4.527 0.000 0.000 0.344 62 F C 0.538 176.278 175.800 -0.101 0.000 1.112 62 F CA -0.600 57.340 58.000 -0.099 0.000 1.096 62 F CB 1.592 40.550 39.000 -0.070 0.000 1.129 62 F HN -0.144 nan 8.300 nan 0.000 0.486 63 S N 1.362 117.064 115.700 0.004 0.000 2.564 63 S HA 0.949 5.419 4.470 0.001 0.000 0.274 63 S C -0.739 173.793 174.600 -0.113 0.000 1.124 63 S CA -0.807 57.370 58.200 -0.038 0.000 0.869 63 S CB 1.872 65.038 63.200 -0.056 0.000 1.105 63 S HN 0.964 nan 8.310 nan 0.000 0.472 64 G N 0.438 109.198 108.800 -0.068 0.000 2.620 64 G HA2 0.725 4.686 3.960 0.001 0.000 0.301 64 G HA3 0.725 4.686 3.960 0.001 0.000 0.301 64 G C -0.815 174.093 174.900 0.013 0.000 1.347 64 G CA -0.517 44.546 45.100 -0.061 0.000 0.971 64 G HN 1.468 nan 8.290 nan 0.000 0.488 65 S N -0.119 115.610 115.700 0.049 0.000 2.685 65 S HA 0.839 5.310 4.470 0.001 0.000 0.282 65 S C -1.028 173.623 174.600 0.086 0.000 1.159 65 S CA -0.995 57.233 58.200 0.047 0.000 0.833 65 S CB 2.604 65.809 63.200 0.008 0.000 1.151 65 S HN 0.822 nan 8.310 nan 0.000 0.485 66 K N 0.539 120.963 120.400 0.040 0.000 2.619 66 K HA 0.466 4.787 4.320 0.001 0.000 0.251 66 K C -1.775 174.820 176.600 -0.008 0.000 0.987 66 K CA -0.344 55.957 56.287 0.023 0.000 0.844 66 K CB 1.786 34.279 32.500 -0.011 0.000 1.237 66 K HN 0.659 nan 8.250 nan 0.000 0.447 67 S N 2.630 118.327 115.700 -0.004 0.000 2.622 67 S HA 0.496 4.967 4.470 0.001 0.000 0.283 67 S C 0.447 175.032 174.600 -0.025 0.000 1.197 67 S CA 0.051 58.241 58.200 -0.016 0.000 1.146 67 S CB 1.133 64.329 63.200 -0.006 0.000 1.007 67 S HN 1.077 nan 8.310 nan 0.000 0.478 68 G N 3.292 112.067 108.800 -0.042 0.000 2.950 68 G HA2 -0.376 3.584 3.960 0.001 0.000 0.299 68 G HA3 -0.376 3.584 3.960 0.001 0.000 0.299 68 G C 0.910 175.775 174.900 -0.060 0.000 1.310 68 G CA 0.931 46.002 45.100 -0.049 0.000 0.994 68 G HN 1.202 nan 8.290 nan 0.000 0.575 69 T N -2.445 112.082 114.554 -0.045 0.000 3.084 69 T HA 0.640 4.991 4.350 0.001 0.000 0.270 69 T C 0.445 175.125 174.700 -0.033 0.000 1.008 69 T CA 1.254 63.323 62.100 -0.052 0.000 0.900 69 T CB 0.633 69.474 68.868 -0.045 0.000 1.084 69 T HN 1.374 nan 8.240 nan 0.000 0.538 70 S N 0.570 116.263 115.700 -0.013 0.000 2.532 70 S HA 0.807 5.277 4.470 0.001 0.000 0.299 70 S C -0.484 174.146 174.600 0.049 0.000 1.105 70 S CA -0.490 57.722 58.200 0.020 0.000 1.018 70 S CB 1.217 64.433 63.200 0.027 0.000 1.021 70 S HN 0.720 nan 8.310 nan 0.000 0.483 71 A N 3.187 126.069 122.820 0.105 0.000 2.322 71 A HA 0.922 5.243 4.320 0.001 0.000 0.327 71 A C -0.411 177.377 177.584 0.339 0.000 1.134 71 A CA -0.605 51.557 52.037 0.208 0.000 0.831 71 A CB 1.411 20.541 19.000 0.217 0.000 1.288 71 A HN 0.736 nan 8.150 nan 0.000 0.472 72 T N 0.578 115.333 114.554 0.335 0.000 2.916 72 T HA 0.534 4.884 4.350 0.001 0.000 0.305 72 T C -1.386 173.201 174.700 -0.189 0.000 1.119 72 T CA -0.311 61.874 62.100 0.141 0.000 1.008 72 T CB 1.379 70.260 68.868 0.022 0.000 1.129 72 T HN 0.762 nan 8.240 nan 0.000 0.480 73 L N 1.983 122.816 121.223 -0.649 0.000 2.362 73 L HA 0.871 5.211 4.340 0.001 0.000 0.275 73 L C -0.085 176.464 176.870 -0.535 0.000 0.998 73 L CA 0.025 54.273 54.840 -0.987 0.000 0.820 73 L CB 1.372 42.302 42.059 -1.882 0.000 1.270 73 L HN 0.840 nan 8.230 nan 0.000 0.415 74 G N 5.495 114.065 108.800 -0.383 0.000 2.452 74 G HA2 0.710 4.670 3.960 0.001 0.000 0.324 74 G HA3 0.710 4.670 3.960 0.001 0.000 0.324 74 G C -1.314 173.403 174.900 -0.304 0.000 1.214 74 G CA -0.491 44.437 45.100 -0.286 0.000 0.947 74 G HN 0.593 nan 8.290 nan 0.000 0.478 75 I N 1.746 122.115 120.570 -0.334 0.000 2.478 75 I HA 0.343 4.514 4.170 0.001 0.000 0.287 75 I C 0.147 176.060 176.117 -0.340 0.000 1.042 75 I CA -0.740 60.286 61.300 -0.457 0.000 1.067 75 I CB 2.480 40.169 38.000 -0.519 0.000 1.233 75 I HN 0.610 nan 8.210 nan 0.000 0.431 76 T N 0.772 115.126 114.554 -0.332 0.000 2.950 76 T HA 0.626 4.976 4.350 0.001 0.000 0.288 76 T C 0.847 175.426 174.700 -0.202 0.000 1.035 76 T CA -0.161 61.809 62.100 -0.216 0.000 1.028 76 T CB 1.773 70.546 68.868 -0.160 0.000 1.109 76 T HN 1.049 nan 8.240 nan 0.000 0.514 77 G N 1.194 109.915 108.800 -0.131 0.000 2.366 77 G HA2 -0.207 3.754 3.960 0.001 0.000 0.299 77 G HA3 -0.207 3.754 3.960 0.001 0.000 0.299 77 G C 0.068 174.908 174.900 -0.100 0.000 1.020 77 G CA 0.104 45.147 45.100 -0.096 0.000 1.026 77 G HN 0.976 nan 8.290 nan 0.000 0.512 78 L N -0.599 120.562 121.223 -0.105 0.000 2.615 78 L HA 0.059 4.400 4.340 0.001 0.000 0.284 78 L C 1.126 177.985 176.870 -0.019 0.000 1.237 78 L CA 0.886 55.679 54.840 -0.078 0.000 0.905 78 L CB 0.334 42.357 42.059 -0.060 0.000 1.149 78 L HN 0.481 nan 8.230 nan 0.000 0.499 79 Q N 0.369 120.179 119.800 0.016 0.000 2.351 79 Q HA 0.207 4.548 4.340 0.001 0.000 0.273 79 Q C 1.035 177.090 176.000 0.091 0.000 1.077 79 Q CA -0.272 55.562 55.803 0.052 0.000 0.843 79 Q CB 2.041 30.818 28.738 0.066 0.000 1.367 79 Q HN 0.756 nan 8.270 nan 0.000 0.449 80 T N -2.394 112.215 114.554 0.090 0.000 2.849 80 T HA -0.152 4.198 4.350 0.001 0.000 0.270 80 T C 1.608 176.400 174.700 0.153 0.000 1.066 80 T CA 1.322 63.491 62.100 0.114 0.000 1.130 80 T CB -0.420 68.503 68.868 0.092 0.000 0.864 80 T HN 0.814 nan 8.240 nan 0.000 0.481 81 G N 1.239 110.130 108.800 0.151 0.000 2.559 81 G HA2 -0.086 3.874 3.960 0.001 0.000 0.216 81 G HA3 -0.086 3.874 3.960 0.001 0.000 0.216 81 G C 1.138 176.249 174.900 0.351 0.000 1.126 81 G CA 0.582 45.801 45.100 0.198 0.000 0.778 81 G HN 0.507 nan 8.290 nan 0.000 0.543 82 D N 0.125 120.712 120.400 0.311 0.000 2.349 82 D HA 0.002 4.642 4.640 0.001 0.000 0.224 82 D C 0.862 177.385 176.300 0.373 0.000 1.029 82 D CA 0.051 54.283 54.000 0.387 0.000 0.879 82 D CB 0.209 41.179 40.800 0.282 0.000 0.906 82 D HN 0.460 nan 8.370 nan 0.000 0.528 83 E N 0.880 121.269 120.200 0.316 0.000 2.383 83 E HA 0.277 4.628 4.350 0.001 0.000 0.257 83 E C -0.492 176.249 176.600 0.235 0.000 1.079 83 E CA -0.278 56.282 56.400 0.265 0.000 0.934 83 E CB 0.259 30.100 29.700 0.235 0.000 0.978 83 E HN 0.131 nan 8.360 nan 0.000 0.462 84 A N 4.601 127.481 122.820 0.101 0.000 2.457 84 A HA 0.299 4.619 4.320 0.001 0.000 0.305 84 A C -1.540 175.908 177.584 -0.226 0.000 1.110 84 A CA -0.910 51.018 52.037 -0.181 0.000 0.616 84 A CB 0.981 19.529 19.000 -0.753 0.000 1.371 84 A HN 0.594 nan 8.150 nan 0.000 0.525 85 D N -0.193 119.998 120.400 -0.349 0.000 2.193 85 D HA 0.612 5.253 4.640 0.001 0.000 0.249 85 D C -1.608 174.453 176.300 -0.399 0.000 1.034 85 D CA 0.720 54.620 54.000 -0.167 0.000 0.902 85 D CB 1.200 41.991 40.800 -0.015 0.000 1.182 85 D HN 0.362 nan 8.370 nan 0.000 0.436 86 Y N 0.911 121.329 120.300 0.196 0.000 2.386 86 Y HA 0.371 4.922 4.550 0.001 0.000 0.334 86 Y C -0.343 175.816 175.900 0.431 0.000 1.002 86 Y CA -1.177 57.069 58.100 0.242 0.000 1.068 86 Y CB 1.372 39.951 38.460 0.198 0.000 1.203 86 Y HN 0.209 nan 8.280 nan 0.000 0.443 87 F N 0.856 121.066 119.950 0.433 0.000 2.588 87 F HA 0.837 5.364 4.527 0.001 0.000 0.310 87 F C -0.544 175.380 175.800 0.207 0.000 1.082 87 F CA -1.829 56.358 58.000 0.312 0.000 0.929 87 F CB 0.327 39.430 39.000 0.171 0.000 1.254 87 F HN 0.542 nan 8.300 nan 0.000 0.455 88 c N 1.528 120.099 118.600 -0.048 0.000 2.347 88 c HA 1.028 5.598 4.570 0.001 0.000 0.366 88 c C 0.136 174.213 174.090 -0.022 0.000 1.241 88 c CA 0.004 55.943 56.329 -0.649 0.000 2.360 88 c CB 0.410 42.153 42.510 -1.278 0.000 2.290 88 c HN 1.463 nan 8.230 nan 0.000 0.587 89 A N 0.347 123.112 122.820 -0.091 0.000 2.601 89 A HA 0.915 5.236 4.320 0.001 0.000 0.291 89 A C -0.513 177.119 177.584 0.080 0.000 1.075 89 A CA 0.305 52.398 52.037 0.094 0.000 0.671 89 A CB 1.293 20.510 19.000 0.363 0.000 1.277 89 A HN 1.800 nan 8.150 nan 0.000 0.417 90 T N -1.392 113.255 114.554 0.156 0.000 2.660 90 T HA 0.589 4.939 4.350 0.001 0.000 0.299 90 T C -1.981 172.813 174.700 0.157 0.000 1.763 90 T CA 0.280 62.461 62.100 0.135 0.000 0.959 90 T CB 0.112 68.837 68.868 -0.239 0.000 1.935 90 T HN 1.856 nan 8.240 nan 0.000 0.470 91 W N 0.754 121.958 121.300 -0.160 0.000 2.850 91 W HA 0.843 5.503 4.660 0.000 0.000 0.349 91 W C -1.048 175.359 176.519 -0.186 0.000 1.133 91 W CA -0.827 56.330 57.345 -0.314 0.000 1.117 91 W CB 0.305 29.385 29.460 -0.632 0.000 1.442 91 W HN 0.728 nan 8.180 nan 0.000 0.575 92 D N -0.036 120.376 120.400 0.020 0.000 2.175 92 D HA 0.248 4.888 4.640 0.001 0.000 0.248 92 D C 1.226 177.566 176.300 0.066 0.000 1.047 92 D CA -0.294 53.689 54.000 -0.028 0.000 0.883 92 D CB 2.048 42.841 40.800 -0.011 0.000 1.180 92 D HN 0.466 nan 8.370 nan 0.000 0.438 93 S N 1.589 117.292 115.700 0.006 0.000 2.515 93 S HA -0.013 4.457 4.470 0.001 0.000 0.231 93 S C 1.989 176.614 174.600 0.042 0.000 0.987 93 S CA 0.376 58.607 58.200 0.053 0.000 0.936 93 S CB -0.262 62.940 63.200 0.004 0.000 0.766 93 S HN 0.567 nan 8.310 nan 0.000 0.528 94 G N 1.836 110.649 108.800 0.022 0.000 2.545 94 G HA2 0.130 4.091 3.960 0.001 0.000 0.217 94 G HA3 0.130 4.091 3.960 0.001 0.000 0.217 94 G C -0.328 174.581 174.900 0.014 0.000 1.218 94 G CA 0.922 46.030 45.100 0.013 0.000 0.787 94 G HN 0.637 nan 8.290 nan 0.000 0.571 95 D N -3.953 116.437 120.400 -0.017 0.000 10.755 95 D HA -0.076 4.564 4.640 0.001 0.000 0.295 95 D C -1.095 175.208 176.300 0.006 0.000 3.126 95 D CA -0.210 53.799 54.000 0.014 0.000 2.906 95 D CB -0.858 39.970 40.800 0.047 0.000 1.223 95 D HN 0.411 nan 8.370 nan 0.000 0.938 96 W N 1.229 122.532 121.300 0.005 0.000 2.261 96 W HA 0.517 5.177 4.660 0.001 0.000 0.323 96 W C 0.548 176.837 176.519 -0.383 0.000 1.243 96 W CA -0.307 56.951 57.345 -0.144 0.000 1.210 96 W CB 1.059 30.437 29.460 -0.137 0.000 1.149 96 W HN 0.391 nan 8.180 nan 0.000 0.562 97 V N 1.221 120.964 119.914 -0.285 0.000 2.914 97 V HA 0.720 4.840 4.120 0.001 0.000 0.314 97 V C -1.062 174.657 176.094 -0.625 0.000 1.084 97 V CA -1.500 60.602 62.300 -0.330 0.000 0.963 97 V CB 1.782 33.544 31.823 -0.102 0.000 1.025 97 V HN 0.381 nan 8.190 nan 0.000 0.432 98 F N 0.262 120.277 119.950 0.108 0.000 2.603 98 F HA 0.871 5.398 4.527 0.001 0.000 0.317 98 F C 0.895 176.726 175.800 0.052 0.000 1.066 98 F CA -0.321 57.735 58.000 0.093 0.000 0.941 98 F CB 2.108 41.118 39.000 0.017 0.000 1.291 98 F HN 0.908 nan 8.300 nan 0.000 0.472 99 G N -0.201 108.768 108.800 0.281 0.000 2.537 99 G HA2 0.418 4.378 3.960 0.001 0.000 0.273 99 G HA3 0.418 4.378 3.960 0.001 0.000 0.273 99 G C 0.861 175.858 174.900 0.160 0.000 1.189 99 G CA -0.243 44.963 45.100 0.177 0.000 0.881 99 G HN 0.954 nan 8.290 nan 0.000 0.535 100 G N -1.078 107.792 108.800 0.116 0.000 2.484 100 G HA2 0.443 4.403 3.960 0.001 0.000 0.218 100 G HA3 0.443 4.403 3.960 0.001 0.000 0.218 100 G C 0.988 175.929 174.900 0.068 0.000 1.130 100 G CA 0.991 46.130 45.100 0.066 0.000 0.784 100 G HN 2.004 nan 8.290 nan 0.000 0.543 101 G N -2.069 106.834 108.800 0.172 0.000 2.784 101 G HA2 0.220 4.181 3.960 0.001 0.000 0.686 101 G HA3 0.220 4.181 3.960 0.001 0.000 0.686 101 G C -0.651 174.376 174.900 0.212 0.000 1.156 101 G CA -0.375 44.866 45.100 0.235 0.000 0.757 101 G HN 0.614 nan 8.290 nan 0.000 0.642 102 T N 1.627 116.344 114.554 0.271 0.000 2.840 102 T HA 0.532 4.883 4.350 0.001 0.000 0.287 102 T C 0.044 174.874 174.700 0.216 0.000 0.991 102 T CA -0.622 61.610 62.100 0.220 0.000 0.964 102 T CB 1.691 70.703 68.868 0.240 0.000 0.954 102 T HN 0.747 nan 8.240 nan 0.000 0.438 103 K N 3.493 123.974 120.400 0.134 0.000 2.310 103 K HA 0.416 4.737 4.320 0.001 0.000 0.290 103 K C -0.768 175.900 176.600 0.114 0.000 1.077 103 K CA -0.843 55.510 56.287 0.110 0.000 0.922 103 K CB -0.058 32.470 32.500 0.048 0.000 1.057 103 K HN 0.430 nan 8.250 nan 0.000 0.479 104 L N 4.565 125.901 121.223 0.189 0.000 2.265 104 L HA 0.444 4.785 4.340 0.001 0.000 0.288 104 L C -0.334 176.608 176.870 0.120 0.000 1.058 104 L CA 0.583 55.520 54.840 0.161 0.000 0.809 104 L CB 1.155 43.368 42.059 0.256 0.000 1.179 104 L HN 0.783 nan 8.230 nan 0.000 0.429 105 T N 4.509 119.092 114.554 0.048 0.000 2.849 105 T HA 0.601 4.952 4.350 0.001 0.000 0.272 105 T C -0.639 174.099 174.700 0.062 0.000 1.046 105 T CA -0.578 61.544 62.100 0.037 0.000 0.983 105 T CB 0.682 69.492 68.868 -0.096 0.000 1.721 105 T HN 0.466 nan 8.240 nan 0.000 0.594 106 L N 1.873 123.198 121.223 0.170 0.000 2.372 106 L HA 0.431 4.772 4.340 0.001 0.000 0.273 106 L C 0.269 177.266 176.870 0.212 0.000 0.989 106 L CA -0.558 54.445 54.840 0.271 0.000 0.841 106 L CB 1.718 43.892 42.059 0.192 0.000 1.225 106 L HN 0.736 nan 8.230 nan 0.000 0.414 107 S N 1.092 116.928 115.700 0.225 0.000 2.629 107 S HA 0.249 4.720 4.470 0.001 0.000 0.236 107 S C 0.007 174.576 174.600 -0.052 0.000 1.010 107 S CA -0.435 57.809 58.200 0.072 0.000 0.981 107 S CB 0.274 63.519 63.200 0.076 0.000 0.919 107 S HN 0.729 nan 8.310 nan 0.000 0.514 108 Q N -0.674 119.060 119.800 -0.111 0.000 2.633 108 Q HA 0.584 4.925 4.340 0.001 0.000 0.289 108 Q C -3.486 172.468 176.000 -0.076 0.000 0.940 108 Q CA -1.955 53.732 55.803 -0.194 0.000 0.785 108 Q CB -0.179 28.309 28.738 -0.416 0.000 1.467 108 Q HN -0.031 nan 8.270 nan 0.000 0.401 109 P HA 0.042 nan 4.420 nan 0.000 0.267 109 P C -0.854 176.541 177.300 0.159 0.000 1.200 109 P CA -0.190 62.947 63.100 0.062 0.000 0.772 109 P CB 0.458 32.179 31.700 0.034 0.000 0.855 110 K N 1.252 121.778 120.400 0.211 0.000 2.469 110 K HA 0.383 4.703 4.320 0.001 0.000 0.274 110 K C -0.003 176.753 176.600 0.260 0.000 0.983 110 K CA 0.258 56.723 56.287 0.297 0.000 0.974 110 K CB 0.214 32.840 32.500 0.210 0.000 0.913 110 K HN 0.541 nan 8.250 nan 0.000 0.493 111 A N 1.322 124.342 122.820 0.334 0.000 2.385 111 A HA 0.557 4.877 4.320 0.001 0.000 0.290 111 A C -0.490 177.163 177.584 0.116 0.000 1.094 111 A CA -0.687 51.472 52.037 0.204 0.000 0.729 111 A CB 1.165 20.274 19.000 0.182 0.000 1.194 111 A HN 0.662 nan 8.150 nan 0.000 0.442 112 A N 4.366 127.233 122.820 0.078 0.000 2.425 112 A HA 0.659 4.980 4.320 0.001 0.000 0.249 112 A C -2.112 175.434 177.584 -0.062 0.000 1.084 112 A CA -1.112 50.922 52.037 -0.005 0.000 0.781 112 A CB -0.325 18.703 19.000 0.046 0.000 1.019 112 A HN 0.611 nan 8.150 nan 0.000 0.490 113 P HA 0.145 nan 4.420 nan 0.000 0.276 113 P C -0.563 176.723 177.300 -0.023 0.000 1.230 113 P CA -0.029 63.038 63.100 -0.055 0.000 0.776 113 P CB 0.882 32.422 31.700 -0.266 0.000 0.888 114 S N 1.795 117.512 115.700 0.029 0.000 2.465 114 S HA 0.321 4.792 4.470 0.001 0.000 0.279 114 S C 0.315 174.905 174.600 -0.017 0.000 1.201 114 S CA -0.530 57.671 58.200 0.003 0.000 1.053 114 S CB 0.432 63.644 63.200 0.019 0.000 0.953 114 S HN 0.221 nan 8.310 nan 0.000 0.488 115 V N 3.435 123.315 119.914 -0.057 0.000 2.667 115 V HA 0.662 4.782 4.120 0.001 0.000 0.308 115 V C 0.081 176.105 176.094 -0.117 0.000 1.048 115 V CA -0.555 61.691 62.300 -0.090 0.000 0.928 115 V CB 2.171 33.920 31.823 -0.124 0.000 1.004 115 V HN 0.862 nan 8.190 nan 0.000 0.444 116 T N 4.713 119.175 114.554 -0.152 0.000 3.011 116 T HA 0.497 4.847 4.350 0.001 0.000 0.303 116 T C -1.240 173.267 174.700 -0.322 0.000 0.997 116 T CA -0.276 61.663 62.100 -0.268 0.000 1.007 116 T CB 1.379 70.071 68.868 -0.293 0.000 1.017 116 T HN 0.422 nan 8.240 nan 0.000 0.443 117 L N 3.992 125.004 121.223 -0.353 0.000 2.322 117 L HA 0.814 5.155 4.340 0.001 0.000 0.281 117 L C -1.769 174.923 176.870 -0.296 0.000 1.014 117 L CA -0.591 54.117 54.840 -0.219 0.000 0.815 117 L CB 0.551 42.557 42.059 -0.088 0.000 1.247 117 L HN 0.517 nan 8.230 nan 0.000 0.421 118 F N 6.073 126.031 119.950 0.013 0.000 2.495 118 F HA 0.691 5.218 4.527 0.001 0.000 0.327 118 F C -2.007 173.759 175.800 -0.056 0.000 1.103 118 F CA -1.769 56.225 58.000 -0.010 0.000 0.949 118 F CB 1.610 40.594 39.000 -0.028 0.000 1.142 118 F HN 0.422 nan 8.300 nan 0.000 0.457 119 P HA 0.337 nan 4.420 nan 0.000 0.278 119 P C -2.825 174.301 177.300 -0.291 0.000 1.266 119 P CA -1.951 61.047 63.100 -0.169 0.000 0.807 119 P CB 0.663 32.377 31.700 0.023 0.000 1.094 120 P HA 0.066 nan 4.420 nan 0.000 0.271 120 P C 0.152 177.294 177.300 -0.263 0.000 1.218 120 P CA 0.207 63.024 63.100 -0.471 0.000 0.780 120 P CB 0.170 31.441 31.700 -0.714 0.000 0.901 121 S N 0.234 115.839 115.700 -0.158 0.000 2.617 121 S HA 0.143 4.614 4.470 0.001 0.000 0.269 121 S C 1.386 175.956 174.600 -0.050 0.000 1.292 121 S CA 0.053 58.205 58.200 -0.080 0.000 1.010 121 S CB 0.581 63.736 63.200 -0.074 0.000 0.944 121 S HN 0.476 nan 8.310 nan 0.000 0.536 122 S N 0.540 116.237 115.700 -0.005 0.000 2.399 122 S HA -0.154 4.316 4.470 0.001 0.000 0.231 122 S C 1.362 175.962 174.600 0.000 0.000 1.022 122 S CA 1.015 59.226 58.200 0.019 0.000 0.983 122 S CB -0.742 62.478 63.200 0.034 0.000 0.803 122 S HN 0.815 nan 8.310 nan 0.000 0.480 123 E N 1.240 121.431 120.200 -0.016 0.000 2.072 123 E HA -0.166 4.184 4.350 0.001 0.000 0.191 123 E C 2.222 178.805 176.600 -0.029 0.000 0.985 123 E CA 1.263 57.651 56.400 -0.020 0.000 0.801 123 E CB -0.158 29.527 29.700 -0.026 0.000 0.750 123 E HN 0.792 nan 8.360 nan 0.000 0.452 124 E N 1.005 121.177 120.200 -0.047 0.000 2.072 124 E HA -0.170 4.181 4.350 0.001 0.000 0.191 124 E C 2.216 178.788 176.600 -0.047 0.000 0.985 124 E CA 0.506 56.872 56.400 -0.057 0.000 0.801 124 E CB 0.004 29.652 29.700 -0.087 0.000 0.750 124 E HN 0.171 nan 8.360 nan 0.000 0.452 125 L N 0.691 121.889 121.223 -0.041 0.000 2.043 125 L HA -0.260 4.081 4.340 0.001 0.000 0.212 125 L C 2.679 179.553 176.870 0.008 0.000 1.075 125 L CA 1.575 56.410 54.840 -0.008 0.000 0.752 125 L CB -0.428 41.652 42.059 0.035 0.000 0.891 125 L HN 0.257 nan 8.230 nan 0.000 0.432 126 Q N -0.601 119.202 119.800 0.006 0.000 2.364 126 Q HA -0.089 4.251 4.340 0.001 0.000 0.207 126 Q C 1.956 177.956 176.000 -0.001 0.000 0.970 126 Q CA 1.054 56.862 55.803 0.008 0.000 0.888 126 Q CB -0.089 28.653 28.738 0.007 0.000 0.951 126 Q HN 0.540 nan 8.270 nan 0.000 0.469 127 A N 1.102 123.916 122.820 -0.011 0.000 2.278 127 A HA 0.008 4.328 4.320 0.001 0.000 0.212 127 A C 0.458 178.033 177.584 -0.014 0.000 1.213 127 A CA 0.248 52.276 52.037 -0.015 0.000 0.840 127 A CB -0.198 18.787 19.000 -0.025 0.000 0.866 127 A HN 0.491 nan 8.150 nan 0.000 0.489 128 N N -1.106 117.589 118.700 -0.007 0.000 2.758 128 N HA -0.158 4.582 4.740 0.001 0.000 0.248 128 N C -0.606 174.896 175.510 -0.013 0.000 1.076 128 N CA 1.526 54.575 53.050 -0.002 0.000 0.696 128 N CB -1.393 37.094 38.487 0.001 0.000 0.979 128 N HN 0.690 nan 8.380 nan 0.000 0.550 129 K N -0.859 119.524 120.400 -0.027 0.000 2.533 129 K HA 0.881 5.201 4.320 0.001 0.000 0.272 129 K C -1.437 175.116 176.600 -0.079 0.000 0.985 129 K CA -0.406 55.852 56.287 -0.048 0.000 0.876 129 K CB 1.951 34.418 32.500 -0.055 0.000 1.452 129 K HN 0.163 nan 8.250 nan 0.000 0.439 130 A N 0.791 123.543 122.820 -0.114 0.000 2.517 130 A HA 0.704 5.024 4.320 0.001 0.000 0.297 130 A C -1.384 176.065 177.584 -0.224 0.000 1.050 130 A CA -0.597 51.319 52.037 -0.201 0.000 0.694 130 A CB 1.815 20.686 19.000 -0.216 0.000 1.277 130 A HN 0.453 nan 8.150 nan 0.000 0.400 131 T N 2.416 116.815 114.554 -0.258 0.000 2.991 131 T HA 0.530 4.880 4.350 0.001 0.000 0.303 131 T C -1.058 173.499 174.700 -0.238 0.000 1.015 131 T CA -0.318 61.661 62.100 -0.201 0.000 1.007 131 T CB 0.892 69.719 68.868 -0.068 0.000 1.034 131 T HN 0.416 nan 8.240 nan 0.000 0.446 132 L N 3.123 124.180 121.223 -0.277 0.000 2.307 132 L HA 0.648 4.988 4.340 0.001 0.000 0.282 132 L C -0.274 176.583 176.870 -0.022 0.000 1.051 132 L CA -0.531 54.198 54.840 -0.185 0.000 0.804 132 L CB 1.583 43.522 42.059 -0.200 0.000 1.197 132 L HN 0.426 nan 8.230 nan 0.000 0.431 133 V N 1.999 121.960 119.914 0.078 0.000 2.409 133 V HA 0.318 4.439 4.120 0.001 0.000 0.291 133 V C -0.528 175.624 176.094 0.097 0.000 1.020 133 V CA -0.606 61.688 62.300 -0.009 0.000 0.848 133 V CB 1.647 33.477 31.823 0.012 0.000 0.990 133 V HN 0.864 nan 8.190 nan 0.000 0.430 134 c N 7.697 126.321 118.600 0.040 0.000 2.258 134 c HA 0.607 5.177 4.570 0.001 0.000 0.321 134 c C -0.147 173.900 174.090 -0.071 0.000 1.168 134 c CA -0.631 55.681 56.329 -0.027 0.000 1.531 134 c CB -1.053 41.371 42.510 -0.143 0.000 2.095 134 c HN 0.837 nan 8.230 nan 0.000 0.449 135 L N 7.257 128.457 121.223 -0.038 0.000 2.265 135 L HA 0.557 4.897 4.340 0.001 0.000 0.288 135 L C -0.203 176.671 176.870 0.007 0.000 1.058 135 L CA -0.139 54.705 54.840 0.007 0.000 0.809 135 L CB 0.930 43.032 42.059 0.073 0.000 1.179 135 L HN 0.524 nan 8.230 nan 0.000 0.429 136 I N 3.050 123.653 120.570 0.055 0.000 2.389 136 I HA 0.451 4.621 4.170 0.001 0.000 0.288 136 I C 0.043 176.313 176.117 0.256 0.000 0.999 136 I CA -0.088 61.267 61.300 0.093 0.000 1.129 136 I CB 1.793 39.806 38.000 0.021 0.000 1.288 136 I HN 0.671 nan 8.210 nan 0.000 0.444 137 S N 2.646 118.490 115.700 0.240 0.000 2.685 137 S HA 0.481 4.952 4.470 0.001 0.000 0.282 137 S C -0.482 174.248 174.600 0.216 0.000 1.159 137 S CA -0.747 57.586 58.200 0.221 0.000 0.833 137 S CB 2.041 65.300 63.200 0.099 0.000 1.151 137 S HN 0.708 nan 8.310 nan 0.000 0.485 138 D N 0.172 120.612 120.400 0.068 0.000 2.772 138 D HA -0.135 4.506 4.640 0.001 0.000 0.233 138 D C -0.371 175.991 176.300 0.103 0.000 1.143 138 D CA 1.408 55.431 54.000 0.040 0.000 0.700 138 D CB -1.790 39.037 40.800 0.045 0.000 1.076 138 D HN 0.563 nan 8.370 nan 0.000 0.430 139 F N -0.894 119.071 119.950 0.026 0.000 2.483 139 F HA 0.732 5.259 4.527 0.001 0.000 0.329 139 F C -0.457 175.460 175.800 0.196 0.000 1.064 139 F CA -1.442 56.511 58.000 -0.079 0.000 0.986 139 F CB 1.242 40.000 39.000 -0.404 0.000 1.218 139 F HN -0.090 nan 8.300 nan 0.000 0.484 140 Y N 2.797 123.251 120.300 0.257 0.000 2.390 140 Y HA 0.449 4.999 4.550 0.001 0.000 0.324 140 Y C -2.933 173.216 175.900 0.416 0.000 1.151 140 Y CA -2.402 55.881 58.100 0.306 0.000 1.053 140 Y CB 2.153 40.730 38.460 0.195 0.000 1.277 140 Y HN 0.539 nan 8.280 nan 0.000 0.432 141 P HA 0.126 nan 4.420 nan 0.000 0.271 141 P C 0.127 177.323 177.300 -0.174 0.000 1.244 141 P CA 0.042 62.768 63.100 -0.623 0.000 0.793 141 P CB 0.798 32.189 31.700 -0.515 0.000 0.984 142 G N -0.408 107.979 108.800 -0.687 0.000 3.316 142 G HA2 0.429 4.390 3.960 0.001 0.000 0.255 142 G HA3 0.429 4.390 3.960 0.001 0.000 0.255 142 G C -0.075 174.765 174.900 -0.100 0.000 0.880 142 G CA -0.004 44.606 45.100 -0.816 0.000 1.956 142 G HN 0.705 nan 8.290 nan 0.000 0.634 143 A N 0.221 123.180 122.820 0.233 0.000 2.459 143 A HA 0.792 5.112 4.320 0.001 0.000 0.296 143 A C -0.567 177.062 177.584 0.074 0.000 1.039 143 A CA -0.357 51.753 52.037 0.121 0.000 0.698 143 A CB 1.692 20.686 19.000 -0.009 0.000 1.261 143 A HN 1.386 nan 8.150 nan 0.000 0.405 144 V N -1.175 118.719 119.914 -0.033 0.000 3.181 144 V HA 0.963 5.084 4.120 0.001 0.000 0.308 144 V C -0.533 175.509 176.094 -0.086 0.000 1.214 144 V CA -0.702 61.509 62.300 -0.149 0.000 1.053 144 V CB 1.524 33.092 31.823 -0.425 0.000 1.069 144 V HN 0.904 nan 8.190 nan 0.000 0.441 145 T N 1.083 115.580 114.554 -0.096 0.000 2.861 145 T HA 0.746 5.097 4.350 0.001 0.000 0.287 145 T C -0.850 173.799 174.700 -0.086 0.000 1.003 145 T CA -0.476 61.588 62.100 -0.060 0.000 0.977 145 T CB 1.641 70.481 68.868 -0.047 0.000 0.996 145 T HN 0.834 nan 8.240 nan 0.000 0.448 146 V N 2.173 122.052 119.914 -0.058 0.000 2.483 146 V HA 0.829 4.950 4.120 0.001 0.000 0.297 146 V C -0.305 175.750 176.094 -0.066 0.000 1.027 146 V CA -0.813 61.423 62.300 -0.106 0.000 0.855 146 V CB 1.411 33.185 31.823 -0.082 0.000 0.995 146 V HN 1.120 nan 8.190 nan 0.000 0.424 147 A N 4.441 127.176 122.820 -0.142 0.000 2.343 147 A HA 0.823 5.143 4.320 0.001 0.000 0.308 147 A C -1.545 175.975 177.584 -0.107 0.000 1.092 147 A CA -0.517 51.498 52.037 -0.037 0.000 0.751 147 A CB 0.871 19.865 19.000 -0.010 0.000 1.203 147 A HN 0.764 nan 8.150 nan 0.000 0.452 148 W N 1.734 123.056 121.300 0.036 0.000 2.417 148 W HA 0.633 5.294 4.660 0.001 0.000 0.317 148 W C 0.204 176.758 176.519 0.059 0.000 1.121 148 W CA -0.214 57.167 57.345 0.060 0.000 1.208 148 W CB 1.558 31.068 29.460 0.083 0.000 1.253 148 W HN 0.491 nan 8.180 nan 0.000 0.533 149 K N 1.581 122.152 120.400 0.285 0.000 2.206 149 K HA 0.566 4.886 4.320 0.001 0.000 0.264 149 K C 0.585 177.256 176.600 0.118 0.000 0.967 149 K CA -0.257 56.124 56.287 0.156 0.000 0.844 149 K CB 1.652 34.198 32.500 0.077 0.000 1.099 149 K HN 0.455 nan 8.250 nan 0.000 0.441 150 A N 2.672 125.483 122.820 -0.016 0.000 1.843 150 A HA -0.046 4.274 4.320 0.001 0.000 0.213 150 A C 0.971 178.321 177.584 -0.391 0.000 1.202 150 A CA 1.549 53.390 52.037 -0.327 0.000 0.607 150 A CB -0.080 18.829 19.000 -0.151 0.000 0.847 150 A HN 0.776 nan 8.150 nan 0.000 0.445 151 D N -3.577 116.759 120.400 -0.108 0.000 2.526 151 D HA 0.172 4.812 4.640 0.001 0.000 0.293 151 D C 0.841 177.121 176.300 -0.032 0.000 1.081 151 D CA 1.151 55.109 54.000 -0.070 0.000 0.924 151 D CB 1.207 41.994 40.800 -0.022 0.000 1.498 151 D HN 0.332 nan 8.370 nan 0.000 0.497 152 S N -0.683 115.011 115.700 -0.011 0.000 2.551 152 S HA 0.103 4.574 4.470 0.001 0.000 0.236 152 S C -0.509 174.098 174.600 0.011 0.000 0.915 152 S CA -0.159 58.041 58.200 -0.000 0.000 1.525 152 S CB 0.074 63.271 63.200 -0.005 0.000 1.256 152 S HN -0.019 nan 8.310 nan 0.000 0.641 153 S N 3.644 119.356 115.700 0.019 0.000 2.593 153 S HA 0.649 5.119 4.470 0.001 0.000 0.297 153 S C -2.783 171.847 174.600 0.049 0.000 1.112 153 S CA -1.105 57.114 58.200 0.031 0.000 1.043 153 S CB 1.540 64.760 63.200 0.033 0.000 1.054 153 S HN 0.389 nan 8.310 nan 0.000 0.516 154 P HA 0.169 nan 4.420 nan 0.000 0.269 154 P C -1.212 176.146 177.300 0.097 0.000 1.215 154 P CA -0.166 62.981 63.100 0.080 0.000 0.780 154 P CB 0.428 32.167 31.700 0.065 0.000 0.898 155 V N 3.768 123.765 119.914 0.139 0.000 2.482 155 V HA 0.182 4.302 4.120 0.001 0.000 0.295 155 V C 1.162 177.334 176.094 0.131 0.000 1.026 155 V CA -0.461 61.919 62.300 0.134 0.000 0.856 155 V CB 1.574 33.503 31.823 0.176 0.000 1.001 155 V HN 0.621 nan 8.190 nan 0.000 0.424 156 K N 3.418 123.869 120.400 0.085 0.000 2.240 156 K HA 0.376 4.696 4.320 0.001 0.000 0.202 156 K C 0.950 177.573 176.600 0.038 0.000 1.053 156 K CA 0.696 57.027 56.287 0.074 0.000 0.973 156 K CB 0.040 32.577 32.500 0.062 0.000 0.924 156 K HN 0.601 nan 8.250 nan 0.000 0.477 157 A N 1.179 124.013 122.820 0.023 0.000 2.483 157 A HA 0.422 4.743 4.320 0.001 0.000 0.238 157 A C 1.196 178.757 177.584 -0.038 0.000 1.070 157 A CA 0.910 52.947 52.037 0.001 0.000 0.770 157 A CB -0.763 18.241 19.000 0.008 0.000 1.008 157 A HN 0.736 nan 8.150 nan 0.000 0.497 158 G N 0.054 108.825 108.800 -0.049 0.000 2.168 158 G HA2 -0.164 3.797 3.960 0.001 0.000 0.263 158 G HA3 -0.164 3.797 3.960 0.001 0.000 0.263 158 G C 0.177 174.994 174.900 -0.137 0.000 0.977 158 G CA 0.331 45.376 45.100 -0.091 0.000 0.659 158 G HN 1.439 nan 8.290 nan 0.000 0.533 159 V N 0.263 120.116 119.914 -0.102 0.000 2.439 159 V HA 0.641 4.761 4.120 0.001 0.000 0.282 159 V C 0.187 176.293 176.094 0.020 0.000 1.039 159 V CA -0.335 61.908 62.300 -0.095 0.000 0.913 159 V CB 1.694 33.509 31.823 -0.014 0.000 0.983 159 V HN 0.361 nan 8.190 nan 0.000 0.460 160 E N 2.108 122.354 120.200 0.076 0.000 2.281 160 E HA 0.487 4.837 4.350 0.001 0.000 0.266 160 E C -1.155 175.575 176.600 0.217 0.000 0.893 160 E CA -0.438 56.030 56.400 0.113 0.000 0.798 160 E CB 2.205 31.938 29.700 0.056 0.000 1.245 160 E HN 0.687 nan 8.360 nan 0.000 0.410 161 T N 1.561 116.231 114.554 0.193 0.000 2.856 161 T HA 0.387 4.738 4.350 0.001 0.000 0.283 161 T C 0.069 174.871 174.700 0.170 0.000 1.008 161 T CA -0.796 61.433 62.100 0.215 0.000 0.997 161 T CB 1.436 70.418 68.868 0.189 0.000 0.992 161 T HN 0.519 nan 8.240 nan 0.000 0.454 162 T N -0.038 114.629 114.554 0.188 0.000 2.882 162 T HA 0.502 4.852 4.350 0.001 0.000 0.287 162 T C 0.768 175.553 174.700 0.142 0.000 1.014 162 T CA -0.852 61.342 62.100 0.156 0.000 1.049 162 T CB 0.469 69.442 68.868 0.175 0.000 1.001 162 T HN 0.685 nan 8.240 nan 0.000 0.525 163 T N 0.310 114.937 114.554 0.123 0.000 2.802 163 T HA 0.394 4.745 4.350 0.001 0.000 0.305 163 T C -2.242 172.559 174.700 0.168 0.000 1.053 163 T CA -1.351 60.823 62.100 0.123 0.000 1.058 163 T CB -0.184 68.743 68.868 0.097 0.000 0.988 163 T HN 0.679 nan 8.240 nan 0.000 0.539 164 P HA 0.290 nan 4.420 nan 0.000 0.272 164 P C -0.719 176.747 177.300 0.277 0.000 1.223 164 P CA -0.378 62.899 63.100 0.295 0.000 0.784 164 P CB 0.989 32.864 31.700 0.291 0.000 0.923 165 S N 0.636 116.503 115.700 0.278 0.000 2.547 165 S HA 0.292 4.762 4.470 0.001 0.000 0.281 165 S C -0.663 173.918 174.600 -0.032 0.000 1.118 165 S CA -0.881 57.412 58.200 0.156 0.000 0.947 165 S CB 0.970 64.222 63.200 0.088 0.000 1.053 165 S HN 0.430 nan 8.310 nan 0.000 0.482 166 K N 3.356 123.613 120.400 -0.238 0.000 2.339 166 K HA 0.240 4.560 4.320 0.001 0.000 0.286 166 K C 0.209 176.596 176.600 -0.355 0.000 1.050 166 K CA -0.149 55.732 56.287 -0.676 0.000 0.956 166 K CB 0.442 32.571 32.500 -0.620 0.000 0.990 166 K HN 0.668 nan 8.250 nan 0.000 0.475 167 Q N 1.118 120.702 119.800 -0.361 0.000 2.272 167 Q HA 0.093 4.433 4.340 0.001 0.000 0.192 167 Q C 1.091 176.995 176.000 -0.159 0.000 1.059 167 Q CA -0.468 55.217 55.803 -0.196 0.000 1.084 167 Q CB 0.771 29.411 28.738 -0.163 0.000 1.139 167 Q HN 0.647 nan 8.270 nan 0.000 0.593 168 S N 1.158 116.796 115.700 -0.102 0.000 2.423 168 S HA -0.112 4.359 4.470 0.001 0.000 0.231 168 S C 1.030 175.582 174.600 -0.080 0.000 1.014 168 S CA 1.223 59.376 58.200 -0.078 0.000 0.965 168 S CB -0.238 62.931 63.200 -0.052 0.000 0.785 168 S HN 0.612 nan 8.310 nan 0.000 0.495 169 N N 1.275 119.922 118.700 -0.089 0.000 2.327 169 N HA 0.092 4.833 4.740 0.001 0.000 0.231 169 N C -0.189 175.259 175.510 -0.103 0.000 1.130 169 N CA -0.112 52.889 53.050 -0.082 0.000 0.845 169 N CB -0.774 37.674 38.487 -0.065 0.000 1.073 169 N HN 0.087 nan 8.380 nan 0.000 0.496 170 N N -0.857 117.762 118.700 -0.135 0.000 2.857 170 N HA -0.203 4.537 4.740 0.001 0.000 0.242 170 N C -0.533 174.889 175.510 -0.147 0.000 0.983 170 N CA 1.084 54.047 53.050 -0.146 0.000 0.934 170 N CB -0.864 37.578 38.487 -0.076 0.000 1.115 170 N HN 0.585 nan 8.380 nan 0.000 0.593 171 K N -0.342 119.968 120.400 -0.149 0.000 2.127 171 K HA 0.408 4.729 4.320 0.001 0.000 0.240 171 K C -0.181 176.220 176.600 -0.332 0.000 1.024 171 K CA -0.275 55.982 56.287 -0.051 0.000 0.918 171 K CB 0.473 32.951 32.500 -0.037 0.000 1.108 171 K HN -0.066 nan 8.250 nan 0.000 0.485 172 Y N -0.670 119.343 120.300 -0.478 0.000 2.567 172 Y HA 0.553 5.104 4.550 0.001 0.000 0.333 172 Y C 0.039 175.385 175.900 -0.923 0.000 1.106 172 Y CA -0.772 56.876 58.100 -0.754 0.000 1.157 172 Y CB 1.963 39.852 38.460 -0.952 0.000 1.277 172 Y HN 0.607 nan 8.280 nan 0.000 0.490 173 A N 0.653 123.315 122.820 -0.263 0.000 2.527 173 A HA 1.012 5.332 4.320 0.001 0.000 0.293 173 A C -1.407 176.363 177.584 0.310 0.000 1.117 173 A CA -0.179 51.913 52.037 0.092 0.000 0.723 173 A CB 1.547 20.579 19.000 0.052 0.000 1.313 173 A HN 1.196 nan 8.150 nan 0.000 0.411 174 A N -0.203 122.827 122.820 0.349 0.000 2.586 174 A HA 0.857 5.177 4.320 0.001 0.000 0.291 174 A C -0.602 177.092 177.584 0.183 0.000 1.062 174 A CA 0.205 52.407 52.037 0.275 0.000 0.666 174 A CB 0.657 19.850 19.000 0.321 0.000 1.281 174 A HN 2.456 nan 8.150 nan 0.000 0.421 175 S N -0.366 115.429 115.700 0.159 0.000 2.556 175 S HA 0.862 5.333 4.470 0.001 0.000 0.271 175 S C -0.738 173.935 174.600 0.122 0.000 1.135 175 S CA -0.223 58.030 58.200 0.088 0.000 0.858 175 S CB 1.654 64.903 63.200 0.082 0.000 1.114 175 S HN 1.922 nan 8.310 nan 0.000 0.468 176 S N 0.794 116.522 115.700 0.047 0.000 2.538 176 S HA 0.732 5.203 4.470 0.001 0.000 0.288 176 S C -2.066 172.658 174.600 0.207 0.000 1.108 176 S CA -0.525 57.833 58.200 0.264 0.000 0.971 176 S CB 0.571 64.008 63.200 0.394 0.000 1.041 176 S HN 0.605 nan 8.310 nan 0.000 0.483 177 Y N 3.183 123.606 120.300 0.206 0.000 2.341 177 Y HA 0.604 5.155 4.550 0.001 0.000 0.338 177 Y C -0.346 175.344 175.900 -0.350 0.000 0.965 177 Y CA -0.973 57.117 58.100 -0.017 0.000 1.108 177 Y CB 1.578 40.017 38.460 -0.035 0.000 1.180 177 Y HN 0.516 nan 8.280 nan 0.000 0.458 178 L N 3.375 124.229 121.223 -0.614 0.000 2.295 178 L HA 0.584 4.924 4.340 0.001 0.000 0.281 178 L C -0.421 176.173 176.870 -0.461 0.000 1.018 178 L CA -0.266 54.062 54.840 -0.853 0.000 0.841 178 L CB 0.679 41.751 42.059 -1.644 0.000 1.218 178 L HN 0.522 nan 8.230 nan 0.000 0.424 179 S N 5.558 121.084 115.700 -0.291 0.000 2.584 179 S HA 0.802 5.273 4.470 0.001 0.000 0.273 179 S C -0.255 174.230 174.600 -0.192 0.000 1.311 179 S CA -0.369 57.711 58.200 -0.201 0.000 1.034 179 S CB 0.840 63.961 63.200 -0.132 0.000 0.939 179 S HN 0.608 nan 8.310 nan 0.000 0.513 180 L N 0.757 121.886 121.223 -0.157 0.000 2.630 180 L HA 0.529 4.870 4.340 0.001 0.000 0.258 180 L C -0.201 176.642 176.870 -0.045 0.000 1.072 180 L CA -1.083 53.698 54.840 -0.099 0.000 0.885 180 L CB 2.204 44.184 42.059 -0.132 0.000 1.502 180 L HN 0.681 nan 8.230 nan 0.000 0.406 181 T N -3.733 110.830 114.554 0.015 0.000 2.929 181 T HA 0.393 4.743 4.350 0.001 0.000 0.284 181 T C -2.297 172.453 174.700 0.083 0.000 1.014 181 T CA -1.937 60.184 62.100 0.036 0.000 1.051 181 T CB 1.859 70.757 68.868 0.050 0.000 1.028 181 T HN 0.260 nan 8.240 nan 0.000 0.485 182 P HA -0.178 nan 4.420 nan 0.000 0.216 182 P C 1.654 179.066 177.300 0.187 0.000 1.150 182 P CA 1.083 64.267 63.100 0.140 0.000 0.843 182 P CB 0.112 31.869 31.700 0.096 0.000 0.787 183 E N 0.281 120.562 120.200 0.135 0.000 2.051 183 E HA -0.228 4.123 4.350 0.001 0.000 0.192 183 E C 1.981 178.693 176.600 0.186 0.000 0.991 183 E CA 1.313 57.792 56.400 0.131 0.000 0.799 183 E CB -1.252 28.504 29.700 0.094 0.000 0.748 183 E HN 0.398 nan 8.360 nan 0.000 0.449 184 Q N 0.178 120.106 119.800 0.213 0.000 2.077 184 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 184 Q C 2.059 178.316 176.000 0.429 0.000 0.989 184 Q CA 1.740 57.729 55.803 0.310 0.000 0.853 184 Q CB -0.452 28.419 28.738 0.222 0.000 0.907 184 Q HN 0.520 nan 8.270 nan 0.000 0.418 185 W N 1.699 123.073 121.300 0.122 0.000 2.335 185 W HA -0.281 4.380 4.660 0.001 0.000 0.311 185 W C 1.685 178.332 176.519 0.214 0.000 1.213 185 W CA 1.390 58.794 57.345 0.098 0.000 1.274 185 W CB -0.005 29.433 29.460 -0.037 0.000 1.148 185 W HN 0.045 nan 8.180 nan 0.000 0.498 186 K N 0.923 121.342 120.400 0.031 0.000 2.026 186 K HA -0.121 4.199 4.320 0.001 0.000 0.208 186 K C 2.357 178.921 176.600 -0.060 0.000 1.048 186 K CA 2.005 58.222 56.287 -0.117 0.000 0.929 186 K CB -0.762 31.744 32.500 0.011 0.000 0.713 186 K HN -0.012 nan 8.250 nan 0.000 0.439 187 S N 0.020 115.760 115.700 0.067 0.000 2.462 187 S HA -0.146 4.325 4.470 0.001 0.000 0.219 187 S C 0.344 174.928 174.600 -0.027 0.000 1.048 187 S CA 1.078 59.293 58.200 0.025 0.000 1.119 187 S CB -0.751 62.481 63.200 0.055 0.000 1.100 187 S HN 0.410 nan 8.310 nan 0.000 0.411 188 H N 1.203 120.250 119.070 -0.038 0.000 3.107 188 H HA 0.048 4.605 4.556 0.001 0.000 0.342 188 H C 1.583 176.818 175.328 -0.156 0.000 1.076 188 H CA 0.393 56.366 56.048 -0.125 0.000 1.356 188 H CB 0.381 29.977 29.762 -0.277 0.000 1.281 188 H HN 0.107 nan 8.280 nan 0.000 0.604 189 R N 0.800 121.268 120.500 -0.054 0.000 2.073 189 R HA 0.008 4.349 4.340 0.001 0.000 0.229 189 R C 0.145 176.405 176.300 -0.067 0.000 1.120 189 R CA 1.280 57.337 56.100 -0.073 0.000 0.967 189 R CB -0.199 30.065 30.300 -0.060 0.000 0.862 189 R HN 0.736 nan 8.270 nan 0.000 0.436 190 S N -1.681 113.987 115.700 -0.054 0.000 2.580 190 S HA 0.435 4.906 4.470 0.001 0.000 0.281 190 S C -1.399 173.220 174.600 0.032 0.000 1.129 190 S CA -1.057 57.169 58.200 0.044 0.000 0.862 190 S CB 0.833 64.065 63.200 0.053 0.000 1.090 190 S HN 0.058 nan 8.310 nan 0.000 0.451 191 Y N 0.805 121.222 120.300 0.195 0.000 2.457 191 Y HA 0.809 5.359 4.550 0.001 0.000 0.333 191 Y C 0.720 176.749 175.900 0.216 0.000 1.119 191 Y CA -0.483 57.764 58.100 0.246 0.000 1.143 191 Y CB 2.377 41.058 38.460 0.368 0.000 1.230 191 Y HN 0.862 nan 8.280 nan 0.000 0.469 192 S N 0.451 116.354 115.700 0.338 0.000 2.549 192 S HA 0.496 4.967 4.470 0.001 0.000 0.280 192 S C -1.666 172.915 174.600 -0.031 0.000 1.109 192 S CA -0.716 57.568 58.200 0.139 0.000 0.905 192 S CB 1.736 64.966 63.200 0.051 0.000 1.081 192 S HN 0.741 nan 8.310 nan 0.000 0.477 193 c N 4.023 122.460 118.600 -0.272 0.000 2.322 193 c HA 0.686 5.256 4.570 0.001 0.000 0.324 193 c C -1.035 172.811 174.090 -0.407 0.000 1.249 193 c CA -0.380 55.540 56.329 -0.681 0.000 1.453 193 c CB -0.275 41.676 42.510 -0.931 0.000 2.145 193 c HN 0.922 nan 8.230 nan 0.000 0.466 194 Q N 4.968 124.547 119.800 -0.368 0.000 2.325 194 Q HA 0.710 5.050 4.340 0.001 0.000 0.270 194 Q C -1.510 174.353 176.000 -0.228 0.000 1.020 194 Q CA -0.735 54.930 55.803 -0.231 0.000 0.785 194 Q CB 1.722 30.372 28.738 -0.146 0.000 1.259 194 Q HN 0.491 nan 8.270 nan 0.000 0.452 195 V N 2.748 122.542 119.914 -0.199 0.000 2.370 195 V HA 0.349 4.469 4.120 0.001 0.000 0.283 195 V C -0.148 175.865 176.094 -0.135 0.000 1.023 195 V CA -0.424 61.762 62.300 -0.190 0.000 0.857 195 V CB 1.542 33.228 31.823 -0.229 0.000 0.985 195 V HN 0.872 nan 8.190 nan 0.000 0.443 196 T N 5.023 119.511 114.554 -0.111 0.000 2.744 196 T HA 0.375 4.726 4.350 0.001 0.000 0.291 196 T C -0.476 174.201 174.700 -0.039 0.000 0.957 196 T CA -0.138 61.922 62.100 -0.066 0.000 1.002 196 T CB 0.060 68.892 68.868 -0.060 0.000 0.919 196 T HN 0.741 nan 8.240 nan 0.000 0.468 197 H N 3.317 122.310 119.070 -0.128 0.000 2.924 197 H HA 0.151 4.707 4.556 0.001 0.000 0.333 197 H C -0.524 174.769 175.328 -0.059 0.000 0.979 197 H CA -0.394 55.582 56.048 -0.119 0.000 1.326 197 H CB 0.846 30.514 29.762 -0.156 0.000 1.600 197 H HN 0.600 nan 8.280 nan 0.000 0.520 198 E N 3.888 123.824 120.200 -0.440 0.000 2.230 198 E HA -0.230 4.121 4.350 0.001 0.000 0.206 198 E C 1.109 177.632 176.600 -0.129 0.000 1.309 198 E CA 1.253 57.464 56.400 -0.316 0.000 0.697 198 E CB -1.689 27.780 29.700 -0.385 0.000 1.146 198 E HN 1.167 nan 8.360 nan 0.000 0.363 199 G N -0.701 108.042 108.800 -0.094 0.000 3.548 199 G HA2 -0.407 3.554 3.960 0.001 0.000 0.224 199 G HA3 -0.407 3.554 3.960 0.001 0.000 0.224 199 G C 0.565 175.446 174.900 -0.031 0.000 1.351 199 G CA 0.490 45.559 45.100 -0.052 0.000 0.905 199 G HN 0.561 nan 8.290 nan 0.000 0.561 200 S N 1.488 117.180 115.700 -0.013 0.000 2.572 200 S HA 0.544 5.015 4.470 0.001 0.000 0.279 200 S C 0.265 174.863 174.600 -0.002 0.000 1.341 200 S CA 0.761 58.962 58.200 0.002 0.000 1.043 200 S CB 1.403 64.618 63.200 0.025 0.000 0.887 200 S HN 0.699 nan 8.310 nan 0.000 0.516 201 T N 2.167 116.712 114.554 -0.016 0.000 2.887 201 T HA 0.562 4.913 4.350 0.001 0.000 0.288 201 T C -0.839 173.836 174.700 -0.041 0.000 1.021 201 T CA -0.507 61.572 62.100 -0.035 0.000 1.000 201 T CB 1.357 70.199 68.868 -0.045 0.000 1.034 201 T HN 0.320 nan 8.240 nan 0.000 0.467 202 V N 2.544 122.419 119.914 -0.064 0.000 2.531 202 V HA 0.505 4.626 4.120 0.001 0.000 0.301 202 V C -0.070 175.966 176.094 -0.097 0.000 1.034 202 V CA -0.763 61.495 62.300 -0.070 0.000 0.865 202 V CB 1.720 33.500 31.823 -0.073 0.000 0.995 202 V HN 0.872 nan 8.190 nan 0.000 0.424 203 E N 3.325 123.474 120.200 -0.085 0.000 2.249 203 E HA 0.778 5.128 4.350 0.001 0.000 0.263 203 E C -1.228 175.316 176.600 -0.093 0.000 0.950 203 E CA -0.948 55.392 56.400 -0.100 0.000 0.827 203 E CB 2.065 31.721 29.700 -0.074 0.000 1.220 203 E HN 0.501 nan 8.360 nan 0.000 0.411 204 K N 0.290 120.628 120.400 -0.103 0.000 2.542 204 K HA 0.467 4.788 4.320 0.001 0.000 0.259 204 K C -1.773 174.804 176.600 -0.038 0.000 0.932 204 K CA -0.445 55.794 56.287 -0.080 0.000 0.820 204 K CB 2.370 34.799 32.500 -0.117 0.000 1.345 204 K HN 0.481 nan 8.250 nan 0.000 0.432 205 T N 0.805 115.363 114.554 0.007 0.000 2.903 205 T HA 0.694 5.044 4.350 0.001 0.000 0.299 205 T C -1.269 173.499 174.700 0.114 0.000 1.093 205 T CA -0.832 61.312 62.100 0.074 0.000 1.002 205 T CB 1.486 70.391 68.868 0.061 0.000 1.127 205 T HN 0.400 nan 8.240 nan 0.000 0.488 206 V N -1.118 118.922 119.914 0.210 0.000 2.841 206 V HA 1.013 5.134 4.120 0.001 0.000 0.310 206 V C -0.808 175.467 176.094 0.300 0.000 1.090 206 V CA -1.295 61.165 62.300 0.268 0.000 0.930 206 V CB 1.422 33.461 31.823 0.361 0.000 1.014 206 V HN 1.192 nan 8.190 nan 0.000 0.425 207 A N 4.256 127.198 122.820 0.203 0.000 2.304 207 A HA 0.891 5.212 4.320 0.001 0.000 0.314 207 A C -1.838 175.729 177.584 -0.030 0.000 1.187 207 A CA -1.937 50.136 52.037 0.059 0.000 0.810 207 A CB 1.688 20.705 19.000 0.027 0.000 1.183 207 A HN 0.688 nan 8.150 nan 0.000 0.487 208 P HA -0.226 nan 4.420 nan 0.000 0.217 208 P C 1.714 178.928 177.300 -0.144 0.000 1.148 208 P CA 2.464 65.234 63.100 -0.550 0.000 0.834 208 P CB 0.127 31.180 31.700 -1.078 0.000 0.783 209 T N -3.768 110.721 114.554 -0.108 0.000 2.985 209 T HA -0.064 4.286 4.350 0.001 0.000 0.266 209 T C 1.783 176.492 174.700 0.015 0.000 1.076 209 T CA 0.866 62.943 62.100 -0.038 0.000 1.135 209 T CB -0.637 68.206 68.868 -0.041 0.000 0.890 209 T HN -0.033 nan 8.240 nan 0.000 0.480 210 E N 0.677 120.899 120.200 0.037 0.000 2.274 210 E HA 0.079 4.430 4.350 0.001 0.000 0.194 210 E C 0.840 177.496 176.600 0.093 0.000 0.996 210 E CA 0.603 57.041 56.400 0.063 0.000 0.840 210 E CB -0.159 29.585 29.700 0.075 0.000 0.772 210 E HN 0.890 nan 8.360 nan 0.000 0.491 211 C N 0.000 119.379 119.300 0.131 0.000 2.653 211 C HA 0.000 4.460 4.460 0.001 0.000 0.325 211 C CA 0.000 59.115 59.018 0.161 0.000 1.963 211 C CB 0.000 27.860 27.740 0.200 0.000 2.134 211 C HN 0.000 nan 8.230 nan 0.000 0.568