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 1imj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AASVEQREGT IQVQGQALFF REALPGSGQA RFSVLLLHGI RFSSETWQNL DATA SEQUENCE GTLHRLAQAG YRAVAIDLPG LGHSKEAAAP APIGELAPGS FLAAVVDALE DATA SEQUENCE LGPPVVISPS LSGMYSLPFL TAPGSQLPGF VPVAPICTDK INAANYASVK DATA SEQUENCE TPALIVYGDQ DPMGQTSFEH LKQLPNHRVL IMKGAGHPCY LDKPEEWHTG DATA SEQUENCE LLDFLQGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.031 0.000 1.274 2 A CA 0.000 52.055 52.037 0.029 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 A N 0.374 123.198 122.820 0.007 0.000 3.041 3 A HA 0.621 4.939 4.320 -0.004 0.000 0.307 3 A C 0.412 177.998 177.584 0.004 0.000 1.116 3 A CA 0.741 52.783 52.037 0.008 0.000 1.001 3 A CB -0.748 18.249 19.000 -0.005 0.000 1.112 3 A HN 1.869 nan 8.150 nan 0.000 0.556 4 S N 0.543 116.254 115.700 0.018 0.000 2.474 4 S HA 0.439 4.907 4.470 -0.004 0.000 0.276 4 S C -0.091 174.538 174.600 0.049 0.000 1.227 4 S CA -0.165 58.039 58.200 0.008 0.000 1.050 4 S CB 0.300 63.477 63.200 -0.037 0.000 0.939 4 S HN 0.348 nan 8.310 nan 0.000 0.490 5 V N 6.247 126.180 119.914 0.033 0.000 2.439 5 V HA 0.463 4.581 4.120 -0.004 0.000 0.282 5 V C 0.024 176.153 176.094 0.059 0.000 1.039 5 V CA -0.491 61.835 62.300 0.043 0.000 0.913 5 V CB 1.274 33.115 31.823 0.029 0.000 0.983 5 V HN 0.950 nan 8.190 nan 0.000 0.460 6 E N 4.900 125.140 120.200 0.068 0.000 2.256 6 E HA 0.683 5.030 4.350 -0.004 0.000 0.268 6 E C -1.266 175.370 176.600 0.059 0.000 0.877 6 E CA -1.004 55.443 56.400 0.078 0.000 0.757 6 E CB 2.050 31.811 29.700 0.102 0.000 1.183 6 E HN 0.722 nan 8.360 nan 0.000 0.418 7 Q N 2.223 122.058 119.800 0.058 0.000 2.423 7 Q HA 0.501 4.839 4.340 -0.004 0.000 0.278 7 Q C -0.543 175.421 176.000 -0.061 0.000 1.097 7 Q CA -1.235 54.578 55.803 0.016 0.000 0.809 7 Q CB 2.341 31.104 28.738 0.041 0.000 1.391 7 Q HN 0.725 nan 8.270 nan 0.000 0.428 8 R N 0.637 121.029 120.500 -0.181 0.000 2.795 8 R HA 0.255 4.592 4.340 -0.004 0.000 0.320 8 R C -0.757 175.148 176.300 -0.657 0.000 1.223 8 R CA -0.376 55.452 56.100 -0.452 0.000 1.305 8 R CB 0.265 30.465 30.300 -0.166 0.000 1.318 8 R HN 0.751 nan 8.270 nan 0.000 0.636 9 E N 0.970 120.777 120.200 -0.655 0.000 2.501 9 E HA -0.073 4.275 4.350 -0.004 0.000 0.203 9 E C 0.986 177.060 176.600 -0.876 0.000 1.072 9 E CA 0.544 56.655 56.400 -0.481 0.000 0.885 9 E CB -0.115 29.516 29.700 -0.115 0.000 0.813 9 E HN 0.745 nan 8.360 nan 0.000 0.556 10 G N 1.909 109.699 108.800 -1.684 0.000 2.176 10 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.273 10 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.273 10 G C -0.149 174.364 174.900 -0.645 0.000 0.730 10 G CA 1.151 45.101 45.100 -1.916 0.000 0.879 10 G HN 0.135 nan 8.290 nan 0.000 0.454 11 T N 0.044 114.454 114.554 -0.239 0.000 3.798 11 T HA 0.456 4.804 4.350 -0.004 0.000 0.339 11 T C -0.213 174.640 174.700 0.255 0.000 0.967 11 T CA -0.364 61.803 62.100 0.113 0.000 1.046 11 T CB 0.962 69.868 68.868 0.062 0.000 1.092 11 T HN 0.759 nan 8.240 nan 0.000 0.465 12 I N -0.131 120.568 120.570 0.216 0.000 2.769 12 I HA 0.670 4.838 4.170 -0.004 0.000 0.298 12 I C -0.841 175.315 176.117 0.066 0.000 1.128 12 I CA -1.232 60.135 61.300 0.111 0.000 1.031 12 I CB 2.107 40.119 38.000 0.020 0.000 1.235 12 I HN 0.189 nan 8.210 nan 0.000 0.423 13 Q N 3.501 123.319 119.800 0.030 0.000 2.296 13 Q HA 0.527 4.865 4.340 -0.004 0.000 0.257 13 Q C -1.019 174.972 176.000 -0.015 0.000 0.942 13 Q CA -0.460 55.356 55.803 0.023 0.000 0.939 13 Q CB 2.466 31.217 28.738 0.021 0.000 1.198 13 Q HN 0.592 nan 8.270 nan 0.000 0.429 14 V N 3.924 123.831 119.914 -0.013 0.000 2.443 14 V HA 0.138 4.255 4.120 -0.004 0.000 0.293 14 V C 0.039 176.130 176.094 -0.006 0.000 1.021 14 V CA -0.632 61.622 62.300 -0.075 0.000 0.848 14 V CB 1.521 33.230 31.823 -0.190 0.000 0.998 14 V HN 0.866 nan 8.190 nan 0.000 0.424 15 Q N 3.404 123.198 119.800 -0.011 0.000 2.423 15 Q HA -0.271 4.067 4.340 -0.004 0.000 0.332 15 Q C 1.253 177.290 176.000 0.062 0.000 1.355 15 Q CA 0.889 56.716 55.803 0.040 0.000 0.947 15 Q CB -1.207 27.587 28.738 0.092 0.000 1.189 15 Q HN 1.596 nan 8.270 nan 0.000 0.418 16 G N -0.795 108.032 108.800 0.044 0.000 2.148 16 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.254 16 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.254 16 G C -0.077 174.861 174.900 0.063 0.000 0.981 16 G CA 0.651 45.781 45.100 0.049 0.000 0.670 16 G HN 0.433 nan 8.290 nan 0.000 0.528 17 Q N -0.825 119.021 119.800 0.077 0.000 2.423 17 Q HA 0.709 5.047 4.340 -0.004 0.000 0.278 17 Q C -0.261 175.796 176.000 0.096 0.000 1.097 17 Q CA -0.393 55.465 55.803 0.093 0.000 0.809 17 Q CB 2.234 31.046 28.738 0.124 0.000 1.391 17 Q HN 0.762 nan 8.270 nan 0.000 0.428 18 A N 2.368 125.250 122.820 0.103 0.000 2.301 18 A HA 0.671 4.988 4.320 -0.004 0.000 0.298 18 A C -0.802 176.876 177.584 0.156 0.000 1.185 18 A CA -0.361 51.746 52.037 0.117 0.000 0.830 18 A CB 0.273 19.338 19.000 0.109 0.000 1.112 18 A HN 0.609 nan 8.150 nan 0.000 0.508 19 L N 1.863 123.191 121.223 0.174 0.000 2.362 19 L HA 0.516 4.854 4.340 -0.004 0.000 0.271 19 L C -0.605 176.435 176.870 0.283 0.000 1.002 19 L CA -0.598 54.378 54.840 0.228 0.000 0.818 19 L CB 1.900 44.078 42.059 0.198 0.000 1.298 19 L HN 0.787 nan 8.230 nan 0.000 0.420 20 F N 3.467 123.521 119.950 0.173 0.000 2.384 20 F HA 0.605 5.130 4.527 -0.004 0.000 0.338 20 F C -0.486 175.445 175.800 0.219 0.000 1.103 20 F CA -0.539 57.540 58.000 0.131 0.000 1.157 20 F CB 0.956 40.035 39.000 0.133 0.000 1.167 20 F HN 0.268 nan 8.300 nan 0.000 0.529 21 F N 3.449 122.955 119.950 -0.741 0.000 2.619 21 F HA 0.732 5.257 4.527 -0.004 0.000 0.308 21 F C -1.686 173.777 175.800 -0.561 0.000 1.097 21 F CA -1.373 56.390 58.000 -0.396 0.000 0.953 21 F CB 1.364 40.249 39.000 -0.192 0.000 1.287 21 F HN 0.405 nan 8.300 nan 0.000 0.446 22 R N 1.810 122.312 120.500 0.002 0.000 2.711 22 R HA 0.598 4.935 4.340 -0.004 0.000 0.284 22 R C -1.378 175.064 176.300 0.236 0.000 0.968 22 R CA -0.953 55.161 56.100 0.024 0.000 0.924 22 R CB 2.437 32.841 30.300 0.174 0.000 1.162 22 R HN 0.903 nan 8.270 nan 0.000 0.465 23 E N 1.278 121.595 120.200 0.196 0.000 2.331 23 E HA 0.636 4.984 4.350 -0.004 0.000 0.275 23 E C -1.999 174.682 176.600 0.135 0.000 0.895 23 E CA -0.820 55.700 56.400 0.200 0.000 0.753 23 E CB 2.159 32.022 29.700 0.272 0.000 1.216 23 E HN 0.676 nan 8.360 nan 0.000 0.434 24 A N 3.247 126.134 122.820 0.111 0.000 2.398 24 A HA 0.683 5.001 4.320 -0.004 0.000 0.301 24 A C -1.753 175.864 177.584 0.056 0.000 1.041 24 A CA -0.669 51.421 52.037 0.088 0.000 0.711 24 A CB 0.740 19.802 19.000 0.103 0.000 1.240 24 A HN 0.400 nan 8.150 nan 0.000 0.420 25 L N 0.371 121.614 121.223 0.034 0.000 2.415 25 L HA 0.742 5.080 4.340 -0.004 0.000 0.256 25 L C -2.385 174.472 176.870 -0.022 0.000 1.010 25 L CA -2.244 52.600 54.840 0.007 0.000 0.826 25 L CB 0.199 42.266 42.059 0.013 0.000 1.405 25 L HN 0.282 nan 8.230 nan 0.000 0.410 26 P HA -0.203 nan 4.420 nan 0.000 0.222 26 P C 1.108 178.377 177.300 -0.051 0.000 1.155 26 P CA 3.311 66.365 63.100 -0.075 0.000 0.890 26 P CB 0.193 31.836 31.700 -0.095 0.000 0.790 27 G N -2.586 106.195 108.800 -0.030 0.000 2.397 27 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.211 27 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.211 27 G C 1.358 176.246 174.900 -0.020 0.000 1.077 27 G CA 0.585 45.675 45.100 -0.018 0.000 0.649 27 G HN 0.467 nan 8.290 nan 0.000 0.511 28 S N 0.566 116.247 115.700 -0.032 0.000 2.423 28 S HA 0.347 4.815 4.470 -0.004 0.000 0.231 28 S C 2.436 177.021 174.600 -0.026 0.000 1.014 28 S CA 2.082 60.264 58.200 -0.030 0.000 0.965 28 S CB -0.068 63.107 63.200 -0.042 0.000 0.785 28 S HN 2.589 nan 8.310 nan 0.000 0.495 29 G N -0.214 108.569 108.800 -0.028 0.000 2.184 29 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.206 29 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.206 29 G C -0.229 174.654 174.900 -0.027 0.000 0.995 29 G CA -0.097 44.991 45.100 -0.021 0.000 0.651 29 G HN 0.515 nan 8.290 nan 0.000 0.511 30 Q N 0.150 119.924 119.800 -0.042 0.000 2.312 30 Q HA 0.789 5.126 4.340 -0.004 0.000 0.263 30 Q C -0.141 175.811 176.000 -0.080 0.000 0.995 30 Q CA 0.243 56.015 55.803 -0.052 0.000 0.853 30 Q CB 2.140 30.845 28.738 -0.055 0.000 1.300 30 Q HN 1.156 nan 8.270 nan 0.000 0.448 31 A N 1.916 124.688 122.820 -0.080 0.000 2.520 31 A HA 0.446 4.763 4.320 -0.004 0.000 0.298 31 A C 0.397 177.901 177.584 -0.134 0.000 1.051 31 A CA -0.618 51.342 52.037 -0.128 0.000 0.690 31 A CB 1.247 20.204 19.000 -0.072 0.000 1.281 31 A HN 0.741 nan 8.150 nan 0.000 0.402 32 R N -0.056 120.279 120.500 -0.275 0.000 2.112 32 R HA -0.083 4.254 4.340 -0.004 0.000 0.242 32 R C 0.130 176.386 176.300 -0.075 0.000 1.137 32 R CA 2.680 58.610 56.100 -0.283 0.000 0.944 32 R CB -0.398 29.546 30.300 -0.593 0.000 0.857 32 R HN 0.865 nan 8.270 nan 0.000 0.435 33 F N -4.473 115.557 119.950 0.133 0.000 2.926 33 F HA 0.461 4.986 4.527 -0.004 0.000 0.321 33 F C -1.103 174.767 175.800 0.117 0.000 1.168 33 F CA -1.572 56.489 58.000 0.102 0.000 0.890 33 F CB 0.832 39.880 39.000 0.079 0.000 1.357 33 F HN -0.396 nan 8.300 nan 0.000 0.468 34 S N 0.280 116.239 115.700 0.432 0.000 2.617 34 S HA 0.814 5.282 4.470 -0.004 0.000 0.283 34 S C -0.988 173.759 174.600 0.245 0.000 1.189 34 S CA -0.690 57.665 58.200 0.258 0.000 1.036 34 S CB 1.824 65.098 63.200 0.124 0.000 1.014 34 S HN 0.564 nan 8.310 nan 0.000 0.522 35 V N 3.034 123.032 119.914 0.140 0.000 2.483 35 V HA 0.409 4.527 4.120 -0.004 0.000 0.297 35 V C -0.923 175.181 176.094 0.017 0.000 1.027 35 V CA -0.698 61.639 62.300 0.062 0.000 0.855 35 V CB 1.408 33.231 31.823 -0.002 0.000 0.995 35 V HN 0.681 nan 8.190 nan 0.000 0.424 36 L N 6.815 128.049 121.223 0.019 0.000 2.272 36 L HA 0.681 5.019 4.340 -0.004 0.000 0.289 36 L C -0.890 175.966 176.870 -0.024 0.000 1.032 36 L CA -0.004 54.840 54.840 0.008 0.000 0.810 36 L CB 1.147 43.226 42.059 0.033 0.000 1.205 36 L HN 0.515 nan 8.230 nan 0.000 0.422 37 L N 6.318 127.496 121.223 -0.075 0.000 2.296 37 L HA 0.536 4.874 4.340 -0.004 0.000 0.286 37 L C -0.102 176.799 176.870 0.051 0.000 1.023 37 L CA 0.028 54.759 54.840 -0.183 0.000 0.812 37 L CB 1.382 43.051 42.059 -0.651 0.000 1.223 37 L HN 0.545 nan 8.230 nan 0.000 0.421 38 L N 2.365 123.670 121.223 0.136 0.000 2.492 38 L HA 0.689 5.027 4.340 -0.004 0.000 0.263 38 L C -0.391 176.742 176.870 0.439 0.000 1.062 38 L CA -0.961 54.004 54.840 0.207 0.000 0.817 38 L CB 1.439 43.562 42.059 0.108 0.000 1.441 38 L HN 0.748 nan 8.230 nan 0.000 0.493 39 H N -2.003 117.262 119.070 0.325 0.000 2.960 39 H HA 0.683 5.237 4.556 -0.004 0.000 0.338 39 H C -0.430 175.060 175.328 0.269 0.000 1.261 39 H CA -0.724 55.508 56.048 0.307 0.000 1.136 39 H CB 0.846 30.768 29.762 0.266 0.000 1.875 39 H HN 0.585 nan 8.280 nan 0.000 0.550 40 G N -0.303 108.823 108.800 0.543 0.000 2.562 40 G HA2 0.268 4.226 3.960 -0.004 0.000 0.275 40 G HA3 0.268 4.226 3.960 -0.004 0.000 0.275 40 G C 0.542 175.732 174.900 0.484 0.000 1.196 40 G CA -0.552 44.859 45.100 0.519 0.000 0.908 40 G HN 0.848 nan 8.290 nan 0.000 0.524 41 I N -0.753 119.979 120.570 0.270 0.000 2.493 41 I HA -0.057 4.111 4.170 -0.004 0.000 0.254 41 I C 2.442 178.537 176.117 -0.037 0.000 1.160 41 I CA 0.826 62.212 61.300 0.144 0.000 1.445 41 I CB 0.124 38.174 38.000 0.083 0.000 1.086 41 I HN 0.438 nan 8.210 nan 0.000 0.433 42 R N -0.519 119.802 120.500 -0.298 0.000 2.310 42 R HA 0.163 4.500 4.340 -0.004 0.000 0.202 42 R C -0.380 175.309 176.300 -1.018 0.000 0.933 42 R CA 0.158 55.821 56.100 -0.728 0.000 1.054 42 R CB 0.208 29.891 30.300 -1.028 0.000 0.985 42 R HN 0.223 nan 8.270 nan 0.000 0.489 43 F N -1.459 118.479 119.950 -0.019 0.000 2.900 43 F HA 0.512 5.037 4.527 -0.004 0.000 0.375 43 F C 0.607 176.174 175.800 -0.388 0.000 1.258 43 F CA -0.924 56.989 58.000 -0.146 0.000 1.094 43 F CB 0.843 39.756 39.000 -0.144 0.000 1.505 43 F HN -0.195 nan 8.300 nan 0.000 0.510 44 S N -1.422 114.129 115.700 -0.249 0.000 2.694 44 S HA 0.227 4.695 4.470 -0.004 0.000 0.273 44 S C 0.292 174.831 174.600 -0.102 0.000 1.180 44 S CA -0.131 57.712 58.200 -0.595 0.000 0.864 44 S CB 0.456 63.432 63.200 -0.374 0.000 1.198 44 S HN 0.836 nan 8.310 nan 0.000 0.499 45 S N 0.173 115.951 115.700 0.130 0.000 2.399 45 S HA -0.172 4.296 4.470 -0.004 0.000 0.231 45 S C 1.503 176.274 174.600 0.284 0.000 1.022 45 S CA 1.575 59.999 58.200 0.374 0.000 0.983 45 S CB -0.908 62.549 63.200 0.429 0.000 0.803 45 S HN 0.805 nan 8.310 nan 0.000 0.480 46 E N 1.215 121.516 120.200 0.169 0.000 2.153 46 E HA -0.141 4.207 4.350 -0.004 0.000 0.194 46 E C 1.643 178.295 176.600 0.086 0.000 0.988 46 E CA 1.612 58.093 56.400 0.136 0.000 0.811 46 E CB -0.408 29.335 29.700 0.071 0.000 0.746 46 E HN 0.680 nan 8.360 nan 0.000 0.466 47 T N -0.393 114.156 114.554 -0.008 0.000 2.777 47 T HA -0.155 4.193 4.350 -0.004 0.000 0.266 47 T C 1.088 175.727 174.700 -0.101 0.000 1.040 47 T CA 1.433 63.467 62.100 -0.110 0.000 1.141 47 T CB -0.422 68.288 68.868 -0.264 0.000 0.868 47 T HN 0.415 nan 8.240 nan 0.000 0.444 48 W N 1.518 122.880 121.300 0.103 0.000 2.388 48 W HA -0.041 4.616 4.660 -0.004 0.000 0.294 48 W C 2.785 179.399 176.519 0.157 0.000 1.212 48 W CA 0.479 57.901 57.345 0.127 0.000 1.271 48 W CB -0.231 29.307 29.460 0.130 0.000 1.126 48 W HN 0.285 nan 8.180 nan 0.000 0.535 49 Q N 0.781 120.790 119.800 0.349 0.000 2.020 49 Q HA -0.218 4.120 4.340 -0.004 0.000 0.202 49 Q C 1.887 178.005 176.000 0.196 0.000 0.982 49 Q CA 1.734 57.690 55.803 0.256 0.000 0.838 49 Q CB -0.424 28.440 28.738 0.211 0.000 0.899 49 Q HN 0.196 nan 8.270 nan 0.000 0.423 50 N N 0.482 119.274 118.700 0.153 0.000 2.381 50 N HA -0.132 4.606 4.740 -0.004 0.000 0.182 50 N C 1.588 177.179 175.510 0.136 0.000 1.025 50 N CA 0.637 53.755 53.050 0.113 0.000 0.888 50 N CB -0.090 38.443 38.487 0.077 0.000 0.965 50 N HN 0.252 nan 8.380 nan 0.000 0.438 51 L N 0.024 121.361 121.223 0.191 0.000 2.418 51 L HA 0.180 4.518 4.340 -0.004 0.000 0.218 51 L C 1.245 178.322 176.870 0.345 0.000 1.125 51 L CA 1.108 56.105 54.840 0.261 0.000 0.835 51 L CB -0.369 41.870 42.059 0.301 0.000 0.953 51 L HN 0.312 nan 8.230 nan 0.000 0.454 52 G N -2.273 106.698 108.800 0.285 0.000 2.175 52 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.244 52 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.244 52 G C 1.046 176.061 174.900 0.192 0.000 0.982 52 G CA 0.639 45.863 45.100 0.207 0.000 0.641 52 G HN 0.292 nan 8.290 nan 0.000 0.527 53 T N 1.280 116.073 114.554 0.398 0.000 2.708 53 T HA -0.045 4.303 4.350 -0.004 0.000 0.266 53 T C 2.555 177.379 174.700 0.207 0.000 1.037 53 T CA 1.509 63.850 62.100 0.401 0.000 1.146 53 T CB -0.216 69.081 68.868 0.716 0.000 0.865 53 T HN 0.376 nan 8.240 nan 0.000 0.435 54 L N 0.085 121.450 121.223 0.237 0.000 2.012 54 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 54 L C 2.610 179.564 176.870 0.140 0.000 1.073 54 L CA 1.918 56.858 54.840 0.167 0.000 0.748 54 L CB -0.699 41.478 42.059 0.198 0.000 0.891 54 L HN 0.349 nan 8.230 nan 0.000 0.431 55 H N -0.032 119.082 119.070 0.074 0.000 2.321 55 H HA -0.116 4.438 4.556 -0.004 0.000 0.300 55 H C 2.474 177.806 175.328 0.007 0.000 1.087 55 H CA 1.544 57.616 56.048 0.039 0.000 1.319 55 H CB 0.158 29.941 29.762 0.036 0.000 1.379 55 H HN -0.007 nan 8.280 nan 0.000 0.501 56 R N 0.244 120.748 120.500 0.007 0.000 2.083 56 R HA -0.115 4.222 4.340 -0.004 0.000 0.237 56 R C 2.638 178.896 176.300 -0.070 0.000 1.137 56 R CA 1.453 57.498 56.100 -0.091 0.000 0.951 56 R CB -0.921 29.259 30.300 -0.200 0.000 0.851 56 R HN 0.415 nan 8.270 nan 0.000 0.434 57 L N 0.081 121.302 121.223 -0.004 0.000 2.083 57 L HA -0.143 4.195 4.340 -0.004 0.000 0.209 57 L C 2.660 179.576 176.870 0.077 0.000 1.083 57 L CA 1.304 56.199 54.840 0.093 0.000 0.752 57 L CB -0.649 41.456 42.059 0.075 0.000 0.899 57 L HN 0.165 nan 8.230 nan 0.000 0.433 58 A N 0.769 123.576 122.820 -0.022 0.000 1.858 58 A HA -0.270 4.048 4.320 -0.004 0.000 0.216 58 A C 2.221 179.712 177.584 -0.155 0.000 1.190 58 A CA 1.834 53.826 52.037 -0.073 0.000 0.617 58 A CB -0.712 18.238 19.000 -0.083 0.000 0.827 58 A HN 0.633 nan 8.150 nan 0.000 0.443 59 Q N -0.831 118.828 119.800 -0.236 0.000 2.437 59 Q HA 0.181 4.519 4.340 -0.004 0.000 0.210 59 Q C 1.486 177.378 176.000 -0.181 0.000 0.972 59 Q CA 1.111 56.781 55.803 -0.222 0.000 0.903 59 Q CB -0.391 28.187 28.738 -0.267 0.000 0.967 59 Q HN 0.501 nan 8.270 nan 0.000 0.486 60 A N 0.731 123.450 122.820 -0.168 0.000 2.251 60 A HA 0.468 4.786 4.320 -0.004 0.000 0.209 60 A C 1.493 178.774 177.584 -0.505 0.000 1.187 60 A CA 0.396 52.305 52.037 -0.213 0.000 0.823 60 A CB -0.175 18.805 19.000 -0.033 0.000 0.846 60 A HN 0.678 nan 8.150 nan 0.000 0.486 61 G N -2.216 106.311 108.800 -0.456 0.000 2.144 61 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.218 61 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.218 61 G C -0.171 174.328 174.900 -0.669 0.000 0.988 61 G CA 0.147 44.911 45.100 -0.561 0.000 0.659 61 G HN 0.473 nan 8.290 nan 0.000 0.522 62 Y N -0.525 119.663 120.300 -0.187 0.000 2.487 62 Y HA 0.710 5.258 4.550 -0.003 0.000 0.337 62 Y C 0.758 176.604 175.900 -0.090 0.000 1.076 62 Y CA -1.198 56.794 58.100 -0.180 0.000 1.115 62 Y CB 1.166 39.528 38.460 -0.163 0.000 1.235 62 Y HN 0.122 nan 8.280 nan 0.000 0.468 63 R N 1.821 122.396 120.500 0.125 0.000 2.221 63 R HA 0.716 5.053 4.340 -0.004 0.000 0.327 63 R C -1.247 175.110 176.300 0.094 0.000 1.033 63 R CA -0.390 55.757 56.100 0.078 0.000 0.887 63 R CB 0.339 30.675 30.300 0.059 0.000 1.057 63 R HN 0.830 nan 8.270 nan 0.000 0.455 64 A N 4.565 127.429 122.820 0.074 0.000 2.287 64 A HA 0.524 4.842 4.320 -0.004 0.000 0.317 64 A C -1.048 176.573 177.584 0.062 0.000 1.220 64 A CA -0.614 51.458 52.037 0.059 0.000 0.835 64 A CB 1.560 20.594 19.000 0.057 0.000 1.180 64 A HN 0.503 nan 8.150 nan 0.000 0.500 65 V N 2.046 121.984 119.914 0.041 0.000 2.483 65 V HA 0.683 4.801 4.120 -0.004 0.000 0.297 65 V C 0.177 176.312 176.094 0.069 0.000 1.027 65 V CA -0.289 62.047 62.300 0.059 0.000 0.855 65 V CB 1.497 33.309 31.823 -0.019 0.000 0.995 65 V HN 1.203 nan 8.190 nan 0.000 0.424 66 A N 6.643 129.554 122.820 0.153 0.000 2.331 66 A HA 0.951 5.269 4.320 -0.004 0.000 0.320 66 A C -0.529 177.227 177.584 0.287 0.000 1.138 66 A CA -0.550 51.615 52.037 0.213 0.000 0.790 66 A CB 0.962 20.150 19.000 0.314 0.000 1.206 66 A HN 0.972 nan 8.150 nan 0.000 0.470 67 I N -1.443 119.303 120.570 0.293 0.000 3.023 67 I HA 0.714 4.881 4.170 -0.004 0.000 0.312 67 I C -1.264 175.105 176.117 0.420 0.000 1.056 67 I CA -1.007 60.484 61.300 0.318 0.000 1.033 67 I CB 2.082 40.207 38.000 0.208 0.000 1.233 67 I HN 0.279 nan 8.210 nan 0.000 0.462 68 D N 3.896 124.549 120.400 0.423 0.000 2.303 68 D HA 0.414 5.052 4.640 -0.004 0.000 0.236 68 D C -0.252 176.276 176.300 0.379 0.000 1.068 68 D CA -0.241 54.033 54.000 0.457 0.000 0.830 68 D CB 1.762 42.779 40.800 0.362 0.000 1.109 68 D HN 0.267 nan 8.370 nan 0.000 0.496 69 L N 3.202 124.669 121.223 0.407 0.000 2.467 69 L HA 0.220 4.558 4.340 -0.004 0.000 0.270 69 L C -1.859 175.077 176.870 0.109 0.000 1.205 69 L CA -1.497 53.371 54.840 0.047 0.000 0.828 69 L CB -0.506 41.399 42.059 -0.258 0.000 1.101 69 L HN 0.108 nan 8.230 nan 0.000 0.479 70 P HA 0.021 nan 4.420 nan 0.000 0.259 70 P C 0.723 178.081 177.300 0.097 0.000 1.163 70 P CA 1.273 64.430 63.100 0.094 0.000 0.760 70 P CB 0.341 32.074 31.700 0.056 0.000 0.762 71 G N 1.858 110.713 108.800 0.093 0.000 2.184 71 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.264 71 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.264 71 G C -0.139 174.799 174.900 0.064 0.000 0.975 71 G CA -0.110 45.032 45.100 0.070 0.000 0.642 71 G HN 0.473 nan 8.290 nan 0.000 0.536 72 L N -1.056 120.222 121.223 0.092 0.000 2.333 72 L HA 0.725 5.063 4.340 -0.004 0.000 0.263 72 L C 1.489 178.370 176.870 0.018 0.000 1.014 72 L CA -0.433 54.449 54.840 0.070 0.000 0.820 72 L CB 1.608 43.778 42.059 0.185 0.000 1.352 72 L HN 1.009 nan 8.230 nan 0.000 0.421 73 G N 0.014 108.750 108.800 -0.105 0.000 2.596 73 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.295 73 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.295 73 G C 0.274 175.003 174.900 -0.285 0.000 1.240 73 G CA 0.700 45.657 45.100 -0.237 0.000 0.985 73 G HN 0.859 nan 8.290 nan 0.000 0.555 74 H N 0.502 119.476 119.070 -0.160 0.000 2.555 74 H HA 0.465 5.019 4.556 -0.003 0.000 0.283 74 H C 1.696 177.026 175.328 0.002 0.000 1.037 74 H CA 0.674 56.592 56.048 -0.217 0.000 1.169 74 H CB 0.327 29.654 29.762 -0.725 0.000 1.375 74 H HN 0.218 nan 8.280 nan 0.000 0.582 75 S N -0.325 115.462 115.700 0.144 0.000 2.602 75 S HA 0.063 4.531 4.470 -0.004 0.000 0.240 75 S C 1.470 176.136 174.600 0.110 0.000 0.992 75 S CA -0.270 58.035 58.200 0.174 0.000 0.971 75 S CB 0.294 63.626 63.200 0.220 0.000 0.855 75 S HN 0.366 nan 8.310 nan 0.000 0.481 76 K N 2.003 122.440 120.400 0.062 0.000 2.127 76 K HA -0.221 4.097 4.320 -0.004 0.000 0.208 76 K C 1.899 178.528 176.600 0.049 0.000 1.047 76 K CA 1.756 58.065 56.287 0.037 0.000 0.927 76 K CB -0.111 32.390 32.500 0.002 0.000 0.716 76 K HN 0.635 nan 8.250 nan 0.000 0.450 77 E N 0.579 120.815 120.200 0.060 0.000 2.481 77 E HA 0.074 4.422 4.350 -0.004 0.000 0.195 77 E C 0.180 176.821 176.600 0.068 0.000 1.047 77 E CA -0.048 56.386 56.400 0.057 0.000 0.867 77 E CB 0.170 29.902 29.700 0.053 0.000 0.858 77 E HN 0.142 nan 8.360 nan 0.000 0.513 78 A N 1.386 124.259 122.820 0.088 0.000 2.371 78 A HA 0.559 4.877 4.320 -0.004 0.000 0.257 78 A C 0.089 177.723 177.584 0.084 0.000 1.089 78 A CA 0.010 52.107 52.037 0.100 0.000 0.794 78 A CB 0.649 19.731 19.000 0.137 0.000 1.029 78 A HN 0.346 nan 8.150 nan 0.000 0.488 79 A N 1.327 124.195 122.820 0.080 0.000 2.290 79 A HA 0.662 4.979 4.320 -0.004 0.000 0.310 79 A C 0.605 178.222 177.584 0.056 0.000 1.202 79 A CA 0.068 52.141 52.037 0.060 0.000 0.837 79 A CB 0.253 19.283 19.000 0.049 0.000 1.139 79 A HN 2.091 nan 8.150 nan 0.000 0.509 80 A N 3.407 126.250 122.820 0.038 0.000 2.462 80 A HA 0.512 4.829 4.320 -0.004 0.000 0.243 80 A C -1.386 176.187 177.584 -0.019 0.000 1.076 80 A CA -0.872 51.175 52.037 0.016 0.000 0.773 80 A CB -0.337 18.675 19.000 0.021 0.000 1.010 80 A HN 0.630 nan 8.150 nan 0.000 0.493 81 P HA 0.174 nan 4.420 nan 0.000 0.225 81 P C 0.089 177.338 177.300 -0.084 0.000 1.156 81 P CA 1.575 64.640 63.100 -0.057 0.000 0.787 81 P CB 0.276 31.929 31.700 -0.079 0.000 0.802 82 A N -1.122 121.618 122.820 -0.134 0.000 2.606 82 A HA 0.662 4.979 4.320 -0.004 0.000 0.293 82 A C -2.999 174.516 177.584 -0.115 0.000 1.082 82 A CA -1.437 50.523 52.037 -0.129 0.000 0.685 82 A CB 0.509 19.401 19.000 -0.179 0.000 1.284 82 A HN -0.214 nan 8.150 nan 0.000 0.408 83 P HA 0.430 nan 4.420 nan 0.000 0.279 83 P C -0.426 176.832 177.300 -0.069 0.000 1.252 83 P CA -0.541 62.524 63.100 -0.059 0.000 0.811 83 P CB 0.385 32.059 31.700 -0.042 0.000 1.035 84 I N 1.321 121.864 120.570 -0.046 0.000 2.668 84 I HA 0.164 4.331 4.170 -0.004 0.000 0.285 84 I C 1.665 177.758 176.117 -0.040 0.000 1.168 84 I CA 1.291 62.568 61.300 -0.039 0.000 1.424 84 I CB -0.890 37.101 38.000 -0.015 0.000 1.377 84 I HN 0.850 nan 8.210 nan 0.000 0.560 85 G N 5.788 114.561 108.800 -0.046 0.000 2.480 85 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.193 85 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.193 85 G C -0.066 174.802 174.900 -0.053 0.000 1.004 85 G CA 0.015 45.091 45.100 -0.041 0.000 0.696 85 G HN 0.667 nan 8.290 nan 0.000 0.478 86 E N 0.306 120.462 120.200 -0.073 0.000 2.433 86 E HA 0.741 5.088 4.350 -0.004 0.000 0.273 86 E C -0.508 176.020 176.600 -0.121 0.000 0.950 86 E CA -1.251 55.099 56.400 -0.083 0.000 0.796 86 E CB 1.505 31.161 29.700 -0.073 0.000 1.330 86 E HN 0.174 nan 8.360 nan 0.000 0.455 87 L N 1.193 122.349 121.223 -0.113 0.000 2.397 87 L HA 0.463 4.801 4.340 -0.004 0.000 0.271 87 L C 0.409 177.172 176.870 -0.179 0.000 1.148 87 L CA -0.480 54.277 54.840 -0.138 0.000 0.825 87 L CB 0.832 42.834 42.059 -0.094 0.000 1.117 87 L HN 0.714 nan 8.230 nan 0.000 0.456 88 A N 4.268 126.925 122.820 -0.272 0.000 2.257 88 A HA 0.667 4.984 4.320 -0.004 0.000 0.289 88 A C -2.373 175.148 177.584 -0.106 0.000 1.095 88 A CA -1.531 50.325 52.037 -0.302 0.000 0.836 88 A CB -0.025 18.562 19.000 -0.689 0.000 1.111 88 A HN 0.478 nan 8.150 nan 0.000 0.497 89 P HA 0.170 nan 4.420 nan 0.000 0.268 89 P C 0.945 178.325 177.300 0.133 0.000 1.204 89 P CA 0.431 63.567 63.100 0.060 0.000 0.768 89 P CB 0.710 32.467 31.700 0.094 0.000 0.842 90 G N 1.736 110.611 108.800 0.124 0.000 2.509 90 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.218 90 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.218 90 G C 1.260 176.307 174.900 0.245 0.000 1.124 90 G CA 0.660 45.882 45.100 0.204 0.000 0.776 90 G HN 0.563 nan 8.290 nan 0.000 0.547 91 S N -0.329 115.474 115.700 0.172 0.000 2.561 91 S HA 0.070 4.537 4.470 -0.004 0.000 0.225 91 S C 1.859 176.506 174.600 0.079 0.000 0.977 91 S CA 0.301 58.577 58.200 0.125 0.000 0.926 91 S CB -0.315 62.940 63.200 0.092 0.000 0.769 91 S HN 0.301 nan 8.310 nan 0.000 0.533 92 F N 2.538 122.492 119.950 0.007 0.000 2.084 92 F HA 0.136 4.662 4.527 -0.002 0.000 0.296 92 F C 1.851 177.572 175.800 -0.131 0.000 1.111 92 F CA 1.306 59.303 58.000 -0.005 0.000 1.224 92 F CB -0.346 38.722 39.000 0.113 0.000 0.991 92 F HN 0.133 nan 8.300 nan 0.000 0.471 93 L N -0.130 120.952 121.223 -0.234 0.000 2.201 93 L HA -0.138 4.199 4.340 -0.004 0.000 0.212 93 L C 2.691 179.057 176.870 -0.840 0.000 1.105 93 L CA 0.858 55.296 54.840 -0.669 0.000 0.775 93 L CB -1.062 40.424 42.059 -0.955 0.000 0.913 93 L HN 0.303 nan 8.230 nan 0.000 0.440 94 A N 0.221 122.688 122.820 -0.589 0.000 1.902 94 A HA -0.160 4.158 4.320 -0.004 0.000 0.217 94 A C 2.553 180.021 177.584 -0.193 0.000 1.181 94 A CA 1.640 53.563 52.037 -0.191 0.000 0.623 94 A CB -0.562 18.496 19.000 0.097 0.000 0.818 94 A HN 0.387 nan 8.150 nan 0.000 0.443 95 A N -0.524 122.149 122.820 -0.245 0.000 1.902 95 A HA 0.006 4.324 4.320 -0.004 0.000 0.217 95 A C 2.234 179.643 177.584 -0.292 0.000 1.181 95 A CA 1.759 53.655 52.037 -0.235 0.000 0.623 95 A CB -0.954 17.893 19.000 -0.255 0.000 0.818 95 A HN 0.371 nan 8.150 nan 0.000 0.443 96 V N -0.265 119.391 119.914 -0.432 0.000 2.255 96 V HA -0.265 3.853 4.120 -0.004 0.000 0.247 96 V C 2.584 178.522 176.094 -0.261 0.000 1.051 96 V CA 2.164 64.236 62.300 -0.379 0.000 1.018 96 V CB -0.890 30.674 31.823 -0.430 0.000 0.641 96 V HN 0.380 nan 8.190 nan 0.000 0.445 97 V N 0.195 119.966 119.914 -0.238 0.000 2.392 97 V HA -0.287 3.830 4.120 -0.004 0.000 0.249 97 V C 2.307 178.337 176.094 -0.106 0.000 1.059 97 V CA 2.345 64.564 62.300 -0.136 0.000 1.051 97 V CB -0.701 31.093 31.823 -0.048 0.000 0.658 97 V HN 0.578 nan 8.190 nan 0.000 0.455 98 D N -0.042 120.293 120.400 -0.107 0.000 2.149 98 D HA -0.065 4.573 4.640 -0.004 0.000 0.201 98 D C 2.163 178.407 176.300 -0.094 0.000 0.972 98 D CA 1.378 55.330 54.000 -0.079 0.000 0.835 98 D CB -0.082 40.678 40.800 -0.067 0.000 0.966 98 D HN 0.377 nan 8.370 nan 0.000 0.476 99 A N -0.085 122.660 122.820 -0.126 0.000 1.930 99 A HA -0.042 4.276 4.320 -0.004 0.000 0.217 99 A C 2.245 179.740 177.584 -0.149 0.000 1.175 99 A CA 0.815 52.778 52.037 -0.123 0.000 0.627 99 A CB -0.556 18.362 19.000 -0.135 0.000 0.815 99 A HN 0.321 nan 8.150 nan 0.000 0.443 100 L N -0.982 120.123 121.223 -0.196 0.000 2.558 100 L HA 0.074 4.412 4.340 -0.004 0.000 0.225 100 L C 0.030 176.808 176.870 -0.152 0.000 1.128 100 L CA 0.151 54.844 54.840 -0.244 0.000 0.868 100 L CB -0.326 41.530 42.059 -0.338 0.000 1.006 100 L HN 0.417 nan 8.230 nan 0.000 0.454 101 E N 0.181 120.318 120.200 -0.105 0.000 2.252 101 E HA -0.247 4.100 4.350 -0.004 0.000 0.218 101 E C 0.867 177.438 176.600 -0.048 0.000 1.253 101 E CA -0.020 56.343 56.400 -0.063 0.000 0.705 101 E CB -1.425 28.245 29.700 -0.050 0.000 1.172 101 E HN 0.522 nan 8.360 nan 0.000 0.369 102 L N -0.559 120.636 121.223 -0.047 0.000 2.270 102 L HA 0.109 4.447 4.340 -0.004 0.000 0.210 102 L C 1.411 178.293 176.870 0.020 0.000 1.104 102 L CA 0.799 55.630 54.840 -0.016 0.000 0.804 102 L CB -0.277 41.770 42.059 -0.019 0.000 0.937 102 L HN 0.543 nan 8.230 nan 0.000 0.450 103 G N -0.044 108.765 108.800 0.016 0.000 2.796 103 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.571 103 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.571 103 G C -2.703 172.220 174.900 0.038 0.000 1.370 103 G CA -1.149 43.968 45.100 0.028 0.000 0.856 103 G HN -0.008 nan 8.290 nan 0.000 0.538 104 P HA 0.237 nan 4.420 nan 0.000 0.258 104 P C -2.001 175.295 177.300 -0.006 0.000 1.187 104 P CA -0.104 63.002 63.100 0.010 0.000 0.767 104 P CB 0.797 32.478 31.700 -0.032 0.000 0.770 105 P HA 0.236 nan 4.420 nan 0.000 0.292 105 P C -1.090 176.206 177.300 -0.008 0.000 1.313 105 P CA -0.667 62.443 63.100 0.017 0.000 0.965 105 P CB 1.549 33.294 31.700 0.075 0.000 1.303 106 V N 1.506 121.393 119.914 -0.046 0.000 2.432 106 V HA 0.130 4.247 4.120 -0.004 0.000 0.271 106 V C 0.394 176.544 176.094 0.093 0.000 1.046 106 V CA -0.259 62.038 62.300 -0.004 0.000 0.945 106 V CB 1.200 32.993 31.823 -0.049 0.000 0.992 106 V HN 0.216 nan 8.190 nan 0.000 0.471 107 V N 7.244 127.279 119.914 0.202 0.000 2.370 107 V HA 0.423 4.541 4.120 -0.004 0.000 0.279 107 V C 0.083 176.292 176.094 0.191 0.000 1.029 107 V CA -0.377 62.071 62.300 0.247 0.000 0.870 107 V CB 1.475 33.544 31.823 0.410 0.000 0.984 107 V HN 0.633 nan 8.190 nan 0.000 0.451 108 I N 4.138 124.745 120.570 0.061 0.000 2.304 108 I HA 0.333 4.500 4.170 -0.004 0.000 0.291 108 I C 0.313 176.455 176.117 0.042 0.000 1.018 108 I CA 0.255 61.544 61.300 -0.018 0.000 1.260 108 I CB 1.477 39.402 38.000 -0.124 0.000 1.390 108 I HN 0.592 nan 8.210 nan 0.000 0.475 109 S N 9.164 124.881 115.700 0.029 0.000 2.653 109 S HA 0.497 4.965 4.470 -0.004 0.000 0.272 109 S C -2.615 172.047 174.600 0.104 0.000 1.221 109 S CA -1.372 56.904 58.200 0.127 0.000 1.149 109 S CB 0.859 64.230 63.200 0.285 0.000 1.029 109 S HN 0.341 nan 8.310 nan 0.000 0.481 110 P HA 0.362 nan 4.420 nan 0.000 0.290 110 P C 0.538 177.935 177.300 0.161 0.000 1.283 110 P CA -0.052 63.120 63.100 0.120 0.000 0.869 110 P CB 1.759 33.521 31.700 0.103 0.000 1.100 111 S N 1.420 117.209 115.700 0.148 0.000 4.137 111 S HA -0.322 4.146 4.470 -0.004 0.000 0.541 111 S C 1.423 176.160 174.600 0.230 0.000 1.855 111 S CA 1.799 60.152 58.200 0.255 0.000 4.197 111 S CB -1.816 61.605 63.200 0.368 0.000 0.627 111 S HN 0.534 nan 8.310 nan 0.000 0.490 112 L N 2.558 123.919 121.223 0.231 0.000 2.064 112 L HA -0.131 4.207 4.340 -0.004 0.000 0.216 112 L C 2.622 179.605 176.870 0.187 0.000 1.077 112 L CA 3.434 58.383 54.840 0.181 0.000 0.766 112 L CB -1.064 41.100 42.059 0.174 0.000 0.890 112 L HN 0.846 nan 8.230 nan 0.000 0.435 113 S N -1.229 114.586 115.700 0.192 0.000 2.493 113 S HA -0.090 4.377 4.470 -0.004 0.000 0.243 113 S C 2.065 176.832 174.600 0.278 0.000 0.991 113 S CA 0.624 58.969 58.200 0.243 0.000 0.957 113 S CB -1.448 61.844 63.200 0.152 0.000 0.756 113 S HN 0.567 nan 8.310 nan 0.000 0.521 114 G N 2.993 111.927 108.800 0.224 0.000 2.442 114 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.219 114 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.219 114 G C 1.510 176.503 174.900 0.155 0.000 1.141 114 G CA 1.126 46.357 45.100 0.219 0.000 0.763 114 G HN 0.788 nan 8.290 nan 0.000 0.554 115 M N -1.694 117.952 119.600 0.076 0.000 2.358 115 M HA 0.092 4.570 4.480 -0.004 0.000 0.264 115 M C 2.057 178.255 176.300 -0.169 0.000 1.064 115 M CA 1.373 56.620 55.300 -0.088 0.000 1.093 115 M CB -0.415 32.055 32.600 -0.216 0.000 1.401 115 M HN 0.227 nan 8.290 nan 0.000 0.440 116 Y N 0.892 121.219 120.300 0.045 0.000 2.422 116 Y HA 0.088 4.637 4.550 -0.002 0.000 0.291 116 Y C 3.144 179.130 175.900 0.142 0.000 1.144 116 Y CA 1.074 59.212 58.100 0.063 0.000 1.208 116 Y CB -0.265 38.224 38.460 0.050 0.000 1.195 116 Y HN 0.436 nan 8.280 nan 0.000 0.535 117 S N 0.458 116.370 115.700 0.353 0.000 2.368 117 S HA -0.155 4.313 4.470 -0.004 0.000 0.224 117 S C 1.894 176.606 174.600 0.185 0.000 1.029 117 S CA 1.128 59.535 58.200 0.345 0.000 0.988 117 S CB -0.962 62.516 63.200 0.463 0.000 0.838 117 S HN 0.396 nan 8.310 nan 0.000 0.462 118 L N 1.643 122.946 121.223 0.134 0.000 2.017 118 L HA -0.003 4.334 4.340 -0.004 0.000 0.208 118 L C -0.581 176.259 176.870 -0.050 0.000 1.073 118 L CA 1.324 56.160 54.840 -0.007 0.000 0.745 118 L CB -1.689 40.393 42.059 0.039 0.000 0.894 118 L HN 0.278 nan 8.230 nan 0.000 0.432 119 P HA -0.194 nan 4.420 nan 0.000 0.218 119 P C 1.445 178.794 177.300 0.081 0.000 1.149 119 P CA 1.227 64.335 63.100 0.014 0.000 0.817 119 P CB -0.009 31.710 31.700 0.031 0.000 0.785 120 F N 0.046 119.978 119.950 -0.031 0.000 2.163 120 F HA -0.063 4.461 4.527 -0.004 0.000 0.297 120 F C 1.938 177.681 175.800 -0.094 0.000 1.094 120 F CA 0.957 58.942 58.000 -0.025 0.000 1.290 120 F CB -1.013 38.006 39.000 0.032 0.000 1.017 120 F HN -0.247 nan 8.300 nan 0.000 0.483 121 L N 0.375 121.436 121.223 -0.270 0.000 2.127 121 L HA -0.180 4.157 4.340 -0.004 0.000 0.211 121 L C 1.783 178.448 176.870 -0.342 0.000 1.089 121 L CA 2.291 56.856 54.840 -0.459 0.000 0.757 121 L CB -0.950 40.750 42.059 -0.599 0.000 0.899 121 L HN 0.442 nan 8.230 nan 0.000 0.434 122 T N -3.171 111.237 114.554 -0.244 0.000 3.163 122 T HA 0.395 4.743 4.350 -0.004 0.000 0.252 122 T C 0.684 175.299 174.700 -0.141 0.000 1.056 122 T CA 0.115 62.099 62.100 -0.193 0.000 0.947 122 T CB -0.021 68.724 68.868 -0.204 0.000 1.016 122 T HN 0.295 nan 8.240 nan 0.000 0.554 123 A N 2.592 125.330 122.820 -0.136 0.000 2.407 123 A HA 0.566 4.884 4.320 -0.004 0.000 0.248 123 A C -2.381 175.151 177.584 -0.086 0.000 1.082 123 A CA -1.513 50.481 52.037 -0.071 0.000 0.785 123 A CB -0.250 18.750 19.000 0.001 0.000 1.020 123 A HN 0.251 nan 8.150 nan 0.000 0.489 124 P HA 0.241 nan 4.420 nan 0.000 0.263 124 P C 1.024 178.294 177.300 -0.049 0.000 1.195 124 P CA 1.829 64.901 63.100 -0.047 0.000 0.762 124 P CB 0.556 32.239 31.700 -0.027 0.000 0.799 125 G N 2.684 111.449 108.800 -0.058 0.000 2.189 125 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.267 125 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.267 125 G C 0.609 175.460 174.900 -0.083 0.000 0.975 125 G CA 0.387 45.454 45.100 -0.056 0.000 0.644 125 G HN 0.714 nan 8.290 nan 0.000 0.537 126 S N 0.849 116.472 115.700 -0.128 0.000 3.483 126 S HA 0.507 4.974 4.470 -0.004 0.000 0.274 126 S C 0.455 174.900 174.600 -0.258 0.000 1.289 126 S CA -0.133 57.932 58.200 -0.225 0.000 0.938 126 S CB 0.005 62.991 63.200 -0.357 0.000 1.453 126 S HN 0.461 nan 8.310 nan 0.000 0.494 127 Q N 4.294 123.987 119.800 -0.178 0.000 2.398 127 Q HA 0.414 4.752 4.340 -0.004 0.000 0.251 127 Q C -0.510 175.397 176.000 -0.155 0.000 0.999 127 Q CA -0.327 55.384 55.803 -0.154 0.000 0.874 127 Q CB 1.320 30.000 28.738 -0.097 0.000 1.215 127 Q HN 0.619 nan 8.270 nan 0.000 0.470 128 L N 3.346 124.460 121.223 -0.182 0.000 2.421 128 L HA 0.260 4.597 4.340 -0.004 0.000 0.263 128 L C -1.531 175.277 176.870 -0.104 0.000 1.122 128 L CA -1.933 52.821 54.840 -0.143 0.000 0.804 128 L CB 0.450 42.421 42.059 -0.147 0.000 1.150 128 L HN 0.378 nan 8.230 nan 0.000 0.457 129 P HA 0.035 nan 4.420 nan 0.000 0.222 129 P C 0.168 177.380 177.300 -0.145 0.000 1.153 129 P CA 0.400 63.380 63.100 -0.202 0.000 0.798 129 P CB 0.376 31.835 31.700 -0.402 0.000 0.796 130 G N -1.505 107.270 108.800 -0.042 0.000 2.667 130 G HA2 0.476 4.434 3.960 -0.004 0.000 0.294 130 G HA3 0.476 4.434 3.960 -0.004 0.000 0.294 130 G C -2.350 172.728 174.900 0.298 0.000 1.467 130 G CA -0.319 44.874 45.100 0.155 0.000 0.852 130 G HN -0.078 nan 8.290 nan 0.000 0.521 131 F N 1.633 121.683 119.950 0.167 0.000 2.557 131 F HA 0.657 5.181 4.527 -0.004 0.000 0.316 131 F C -1.012 174.812 175.800 0.041 0.000 1.141 131 F CA -1.285 56.775 58.000 0.100 0.000 0.922 131 F CB 2.431 41.485 39.000 0.089 0.000 1.194 131 F HN 0.362 nan 8.300 nan 0.000 0.443 132 V N 8.076 127.717 119.914 -0.455 0.000 2.276 132 V HA 0.353 4.470 4.120 -0.004 0.000 0.268 132 V C -2.346 173.404 176.094 -0.572 0.000 1.032 132 V CA -1.400 60.613 62.300 -0.478 0.000 0.810 132 V CB 0.857 32.535 31.823 -0.242 0.000 1.060 132 V HN 0.559 nan 8.190 nan 0.000 0.446 133 P HA 0.316 nan 4.420 nan 0.000 0.279 133 P C -0.642 176.596 177.300 -0.103 0.000 1.239 133 P CA -0.221 62.606 63.100 -0.456 0.000 0.789 133 P CB 2.312 33.775 31.700 -0.394 0.000 0.933 134 V N 2.298 122.214 119.914 0.004 0.000 2.383 134 V HA 0.410 4.528 4.120 -0.004 0.000 0.264 134 V C 0.657 176.794 176.094 0.072 0.000 1.001 134 V CA -0.426 61.919 62.300 0.076 0.000 0.828 134 V CB 0.118 31.989 31.823 0.080 0.000 1.069 134 V HN 0.849 nan 8.190 nan 0.000 0.451 135 A N 4.386 127.275 122.820 0.115 0.000 2.519 135 A HA -0.098 4.219 4.320 -0.004 0.000 0.297 135 A C -2.226 175.468 177.584 0.183 0.000 1.472 135 A CA 0.041 52.163 52.037 0.142 0.000 0.739 135 A CB -1.515 17.598 19.000 0.188 0.000 1.096 135 A HN 0.568 nan 8.150 nan 0.000 0.414 136 P HA 0.523 nan 4.420 nan 0.000 0.274 136 P C 0.686 178.088 177.300 0.171 0.000 1.237 136 P CA -0.283 62.927 63.100 0.183 0.000 0.793 136 P CB 0.550 32.376 31.700 0.211 0.000 0.977 137 I N -1.994 118.669 120.570 0.155 0.000 2.934 137 I HA 0.389 4.557 4.170 -0.004 0.000 0.315 137 I C 0.149 176.315 176.117 0.082 0.000 0.997 137 I CA -0.910 60.454 61.300 0.107 0.000 1.184 137 I CB 0.544 38.597 38.000 0.088 0.000 1.400 137 I HN 0.427 nan 8.210 nan 0.000 0.549 138 C N 0.680 120.002 119.300 0.036 0.000 4.400 138 C HA -0.190 4.268 4.460 -0.004 0.000 0.275 138 C C 2.141 177.133 174.990 0.004 0.000 1.391 138 C CA 1.191 60.211 59.018 0.002 0.000 1.816 138 C CB -3.353 24.384 27.740 -0.004 0.000 1.404 138 C HN 1.093 nan 8.230 nan 0.000 0.754 139 T N -1.288 113.286 114.554 0.033 0.000 2.962 139 T HA -0.141 4.207 4.350 -0.004 0.000 0.270 139 T C 1.176 175.797 174.700 -0.132 0.000 1.088 139 T CA 1.861 64.013 62.100 0.086 0.000 1.127 139 T CB -0.253 68.707 68.868 0.153 0.000 0.883 139 T HN 0.795 nan 8.240 nan 0.000 0.493 140 D N 0.493 120.675 120.400 -0.363 0.000 2.340 140 D HA -0.014 4.624 4.640 -0.004 0.000 0.220 140 D C 1.469 177.640 176.300 -0.215 0.000 1.039 140 D CA 0.114 53.772 54.000 -0.571 0.000 0.866 140 D CB -0.063 40.459 40.800 -0.463 0.000 0.913 140 D HN 0.251 nan 8.370 nan 0.000 0.523 141 K N 0.351 120.672 120.400 -0.131 0.000 2.404 141 K HA 0.163 4.481 4.320 -0.004 0.000 0.194 141 K C 0.520 177.053 176.600 -0.112 0.000 1.023 141 K CA -0.133 56.097 56.287 -0.096 0.000 1.094 141 K CB 1.099 33.551 32.500 -0.079 0.000 0.841 141 K HN 0.244 nan 8.250 nan 0.000 0.523 142 I N 3.587 124.072 120.570 -0.140 0.000 2.362 142 I HA 0.083 4.251 4.170 -0.004 0.000 0.289 142 I C 0.163 176.181 176.117 -0.165 0.000 0.994 142 I CA -1.317 59.811 61.300 -0.285 0.000 1.158 142 I CB 0.960 38.539 38.000 -0.702 0.000 1.315 142 I HN 0.077 nan 8.210 nan 0.000 0.451 143 N N 5.225 123.856 118.700 -0.115 0.000 2.503 143 N HA 0.181 4.919 4.740 -0.004 0.000 0.267 143 N C 0.891 176.455 175.510 0.090 0.000 1.214 143 N CA -0.105 52.952 53.050 0.012 0.000 0.959 143 N CB 1.258 39.741 38.487 -0.005 0.000 1.142 143 N HN 0.613 nan 8.380 nan 0.000 0.455 144 A N 2.083 125.006 122.820 0.171 0.000 1.915 144 A HA -0.237 4.081 4.320 -0.004 0.000 0.220 144 A C 2.259 179.920 177.584 0.129 0.000 1.198 144 A CA 2.990 55.141 52.037 0.191 0.000 0.647 144 A CB -1.458 17.606 19.000 0.107 0.000 0.825 144 A HN 0.968 nan 8.150 nan 0.000 0.456 145 A N -0.283 122.574 122.820 0.060 0.000 1.908 145 A HA -0.242 4.076 4.320 -0.004 0.000 0.218 145 A C 1.980 179.571 177.584 0.011 0.000 1.181 145 A CA 1.906 53.960 52.037 0.029 0.000 0.627 145 A CB -0.630 18.374 19.000 0.007 0.000 0.818 145 A HN 0.620 nan 8.150 nan 0.000 0.445 146 N N -1.560 117.120 118.700 -0.033 0.000 2.216 146 N HA -0.092 4.645 4.740 -0.004 0.000 0.183 146 N C 1.628 177.094 175.510 -0.072 0.000 1.017 146 N CA 1.340 54.332 53.050 -0.096 0.000 0.861 146 N CB -0.449 37.924 38.487 -0.191 0.000 0.986 146 N HN 0.710 nan 8.380 nan 0.000 0.428 147 Y N 1.449 121.736 120.300 -0.022 0.000 2.145 147 Y HA -0.131 4.416 4.550 -0.004 0.000 0.286 147 Y C 2.484 178.380 175.900 -0.006 0.000 1.145 147 Y CA 1.114 59.204 58.100 -0.016 0.000 1.148 147 Y CB -0.165 38.291 38.460 -0.007 0.000 0.981 147 Y HN 0.045 nan 8.280 nan 0.000 0.507 148 A N -0.957 121.967 122.820 0.173 0.000 2.125 148 A HA -0.150 4.168 4.320 -0.004 0.000 0.219 148 A C 2.140 179.762 177.584 0.063 0.000 1.156 148 A CA 1.803 53.900 52.037 0.100 0.000 0.671 148 A CB -0.644 18.399 19.000 0.073 0.000 0.794 148 A HN 0.386 nan 8.150 nan 0.000 0.459 149 S N -0.827 114.898 115.700 0.042 0.000 2.528 149 S HA 0.110 4.578 4.470 -0.004 0.000 0.219 149 S C 0.523 175.125 174.600 0.003 0.000 0.985 149 S CA 0.020 58.227 58.200 0.011 0.000 0.914 149 S CB 0.022 63.214 63.200 -0.014 0.000 0.776 149 S HN 0.229 nan 8.310 nan 0.000 0.526 150 V N 3.527 123.453 119.914 0.020 0.000 2.427 150 V HA 0.181 4.299 4.120 -0.004 0.000 0.268 150 V C 0.965 177.079 176.094 0.033 0.000 1.046 150 V CA -0.056 62.248 62.300 0.006 0.000 0.970 150 V CB 1.036 32.864 31.823 0.009 0.000 1.001 150 V HN 0.184 nan 8.190 nan 0.000 0.476 151 K N 1.859 122.266 120.400 0.011 0.000 2.379 151 K HA 0.053 4.371 4.320 -0.004 0.000 0.194 151 K C 1.165 177.787 176.600 0.037 0.000 1.031 151 K CA 0.224 56.526 56.287 0.025 0.000 1.037 151 K CB 0.173 32.676 32.500 0.006 0.000 0.824 151 K HN 0.783 nan 8.250 nan 0.000 0.516 152 T N 2.303 116.874 114.554 0.028 0.000 2.902 152 T HA 0.112 4.459 4.350 -0.004 0.000 0.301 152 T C -2.642 172.137 174.700 0.133 0.000 1.012 152 T CA -1.285 60.844 62.100 0.049 0.000 1.151 152 T CB 0.613 69.493 68.868 0.020 0.000 0.946 152 T HN -0.159 nan 8.240 nan 0.000 0.542 153 P HA 0.379 nan 4.420 nan 0.000 0.265 153 P C -1.087 176.463 177.300 0.416 0.000 1.193 153 P CA -0.090 63.161 63.100 0.252 0.000 0.765 153 P CB 0.481 32.282 31.700 0.169 0.000 0.823 154 A N 3.453 126.497 122.820 0.375 0.000 2.386 154 A HA 0.668 4.986 4.320 -0.004 0.000 0.311 154 A C -1.485 176.081 177.584 -0.029 0.000 1.068 154 A CA -0.579 51.599 52.037 0.236 0.000 0.743 154 A CB 1.016 20.191 19.000 0.291 0.000 1.258 154 A HN 0.511 nan 8.150 nan 0.000 0.429 155 L N 3.274 124.223 121.223 -0.457 0.000 2.324 155 L HA 0.565 4.903 4.340 -0.004 0.000 0.274 155 L C -1.102 175.615 176.870 -0.254 0.000 1.012 155 L CA -0.179 54.322 54.840 -0.564 0.000 0.859 155 L CB 0.438 41.744 42.059 -1.254 0.000 1.224 155 L HN 0.569 nan 8.230 nan 0.000 0.429 156 I N 5.830 126.379 120.570 -0.036 0.000 2.347 156 I HA 0.247 4.414 4.170 -0.004 0.000 0.294 156 I C -0.390 175.791 176.117 0.106 0.000 1.090 156 I CA -0.210 61.139 61.300 0.081 0.000 1.314 156 I CB 0.707 38.853 38.000 0.245 0.000 1.423 156 I HN 0.261 nan 8.210 nan 0.000 0.503 157 V N 7.973 127.954 119.914 0.112 0.000 2.513 157 V HA 0.596 4.714 4.120 -0.004 0.000 0.299 157 V C -0.688 175.545 176.094 0.232 0.000 1.035 157 V CA -0.621 61.748 62.300 0.114 0.000 0.889 157 V CB 1.481 33.416 31.823 0.186 0.000 0.988 157 V HN 0.668 nan 8.190 nan 0.000 0.440 158 Y N 1.354 121.669 120.300 0.025 0.000 2.662 158 Y HA 0.736 5.285 4.550 -0.003 0.000 0.334 158 Y C -0.160 175.734 175.900 -0.010 0.000 1.185 158 Y CA -1.004 57.100 58.100 0.008 0.000 1.074 158 Y CB 1.012 39.488 38.460 0.026 0.000 1.330 158 Y HN 0.757 nan 8.280 nan 0.000 0.458 159 G N 1.015 109.900 108.800 0.142 0.000 2.372 159 G HA2 0.347 4.305 3.960 -0.004 0.000 0.283 159 G HA3 0.347 4.305 3.960 -0.004 0.000 0.283 159 G C 0.009 174.990 174.900 0.134 0.000 1.177 159 G CA -0.180 44.946 45.100 0.044 0.000 0.842 159 G HN 0.891 nan 8.290 nan 0.000 0.503 160 D N 1.095 121.517 120.400 0.036 0.000 2.392 160 D HA -0.121 4.517 4.640 -0.004 0.000 0.228 160 D C 1.316 177.662 176.300 0.077 0.000 1.003 160 D CA 0.691 54.736 54.000 0.076 0.000 0.917 160 D CB 0.288 41.089 40.800 0.003 0.000 0.890 160 D HN 0.374 nan 8.370 nan 0.000 0.532 161 Q N -0.060 119.777 119.800 0.062 0.000 2.282 161 Q HA 0.076 4.414 4.340 -0.004 0.000 0.206 161 Q C -0.253 175.784 176.000 0.060 0.000 0.878 161 Q CA 0.062 55.892 55.803 0.045 0.000 0.944 161 Q CB 0.451 29.202 28.738 0.022 0.000 1.100 161 Q HN 0.315 nan 8.270 nan 0.000 0.509 162 D N 2.131 122.592 120.400 0.102 0.000 2.359 162 D HA 0.117 4.755 4.640 -0.004 0.000 0.230 162 D C -1.518 174.830 176.300 0.079 0.000 1.118 162 D CA -2.168 51.900 54.000 0.114 0.000 0.844 162 D CB 1.537 42.458 40.800 0.201 0.000 1.059 162 D HN -0.138 nan 8.370 nan 0.000 0.493 163 P HA -0.120 nan 4.420 nan 0.000 0.222 163 P C 1.378 178.675 177.300 -0.004 0.000 1.147 163 P CA 0.792 63.898 63.100 0.009 0.000 0.790 163 P CB 0.261 31.958 31.700 -0.005 0.000 0.780 164 M N -1.171 118.433 119.600 0.008 0.000 2.506 164 M HA 0.050 4.528 4.480 -0.004 0.000 0.260 164 M C 2.149 178.426 176.300 -0.038 0.000 1.104 164 M CA 0.990 56.298 55.300 0.013 0.000 1.112 164 M CB -0.656 31.977 32.600 0.055 0.000 1.401 164 M HN -0.040 nan 8.290 nan 0.000 0.473 165 G N 0.175 108.923 108.800 -0.087 0.000 2.511 165 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.216 165 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.216 165 G C 1.402 175.835 174.900 -0.778 0.000 1.218 165 G CA 0.536 45.336 45.100 -0.500 0.000 0.788 165 G HN 0.293 nan 8.290 nan 0.000 0.560 166 Q N 0.140 119.706 119.800 -0.389 0.000 2.096 166 Q HA -0.097 4.241 4.340 -0.004 0.000 0.204 166 Q C 2.903 178.865 176.000 -0.063 0.000 0.982 166 Q CA 1.797 57.496 55.803 -0.175 0.000 0.850 166 Q CB -1.064 27.655 28.738 -0.031 0.000 0.901 166 Q HN 0.467 nan 8.270 nan 0.000 0.422 167 T N 1.145 115.664 114.554 -0.057 0.000 2.595 167 T HA -0.165 4.183 4.350 -0.004 0.000 0.264 167 T C 2.018 176.729 174.700 0.018 0.000 1.058 167 T CA 2.265 64.359 62.100 -0.011 0.000 1.166 167 T CB -0.468 68.414 68.868 0.024 0.000 0.863 167 T HN 0.542 nan 8.240 nan 0.000 0.415 168 S N 1.522 117.241 115.700 0.032 0.000 2.419 168 S HA -0.111 4.357 4.470 -0.004 0.000 0.233 168 S C 1.838 176.446 174.600 0.013 0.000 1.016 168 S CA 0.908 59.162 58.200 0.091 0.000 0.974 168 S CB -0.938 62.306 63.200 0.074 0.000 0.786 168 S HN 0.469 nan 8.310 nan 0.000 0.492 169 F N 3.023 122.847 119.950 -0.211 0.000 2.171 169 F HA 0.019 4.543 4.527 -0.004 0.000 0.300 169 F C 2.302 177.977 175.800 -0.208 0.000 1.090 169 F CA 1.470 59.344 58.000 -0.210 0.000 1.293 169 F CB -0.388 38.459 39.000 -0.256 0.000 1.013 169 F HN 0.074 nan 8.300 nan 0.000 0.486 170 E N -0.256 119.690 120.200 -0.423 0.000 2.160 170 E HA -0.218 4.129 4.350 -0.004 0.000 0.195 170 E C 2.090 178.281 176.600 -0.681 0.000 0.991 170 E CA 1.428 57.481 56.400 -0.578 0.000 0.810 170 E CB -0.484 28.929 29.700 -0.479 0.000 0.742 170 E HN 0.633 nan 8.360 nan 0.000 0.466 171 H N -0.412 118.446 119.070 -0.353 0.000 2.388 171 H HA 0.134 4.688 4.556 -0.004 0.000 0.304 171 H C 2.440 177.320 175.328 -0.748 0.000 1.049 171 H CA 0.353 56.159 56.048 -0.403 0.000 1.371 171 H CB -0.113 29.536 29.762 -0.189 0.000 1.436 171 H HN 0.082 nan 8.280 nan 0.000 0.544 172 L N 1.523 122.452 121.223 -0.490 0.000 2.131 172 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 172 L C 2.426 178.913 176.870 -0.639 0.000 1.092 172 L CA 1.363 55.888 54.840 -0.525 0.000 0.759 172 L CB -0.371 41.582 42.059 -0.177 0.000 0.903 172 L HN 0.304 nan 8.230 nan 0.000 0.435 173 K N 0.165 120.067 120.400 -0.830 0.000 2.442 173 K HA -0.211 4.107 4.320 -0.004 0.000 0.199 173 K C 1.591 177.849 176.600 -0.570 0.000 1.044 173 K CA 1.174 56.882 56.287 -0.965 0.000 0.941 173 K CB -0.287 31.566 32.500 -1.079 0.000 0.759 173 K HN 0.443 nan 8.250 nan 0.000 0.472 174 Q N 0.877 120.395 119.800 -0.471 0.000 2.488 174 Q HA 0.094 4.432 4.340 -0.004 0.000 0.211 174 Q C 0.041 175.991 176.000 -0.085 0.000 0.967 174 Q CA 0.138 55.802 55.803 -0.232 0.000 0.926 174 Q CB -0.088 28.519 28.738 -0.219 0.000 0.992 174 Q HN 0.363 nan 8.270 nan 0.000 0.506 175 L N 2.195 123.342 121.223 -0.126 0.000 2.462 175 L HA 0.015 4.353 4.340 -0.004 0.000 0.272 175 L C -1.546 175.468 176.870 0.240 0.000 1.166 175 L CA -1.326 53.570 54.840 0.093 0.000 0.880 175 L CB 0.388 42.518 42.059 0.118 0.000 1.142 175 L HN -0.093 nan 8.230 nan 0.000 0.473 176 P HA -0.153 nan 4.420 nan 0.000 0.215 176 P C -0.232 177.155 177.300 0.146 0.000 1.163 176 P CA 1.411 64.599 63.100 0.146 0.000 0.894 176 P CB 0.193 31.949 31.700 0.093 0.000 0.791 177 N N 0.565 119.358 118.700 0.155 0.000 2.609 177 N HA 0.114 4.852 4.740 -0.004 0.000 0.234 177 N C -0.330 175.295 175.510 0.192 0.000 1.001 177 N CA -0.105 53.011 53.050 0.110 0.000 0.926 177 N CB 0.126 38.671 38.487 0.097 0.000 1.130 177 N HN 0.423 nan 8.380 nan 0.000 0.510 178 H N -0.347 118.790 119.070 0.112 0.000 2.980 178 H HA 0.591 5.145 4.556 -0.003 0.000 0.367 178 H C -0.962 174.437 175.328 0.117 0.000 1.206 178 H CA -0.815 55.306 56.048 0.123 0.000 1.126 178 H CB 2.016 31.844 29.762 0.111 0.000 1.838 178 H HN 0.204 nan 8.280 nan 0.000 0.552 179 R N 0.923 121.541 120.500 0.196 0.000 2.795 179 R HA 0.577 4.915 4.340 -0.004 0.000 0.275 179 R C -1.179 175.220 176.300 0.166 0.000 0.981 179 R CA -1.132 55.045 56.100 0.128 0.000 0.917 179 R CB 3.083 33.444 30.300 0.103 0.000 1.202 179 R HN 0.336 nan 8.270 nan 0.000 0.469 180 V N 2.962 122.954 119.914 0.131 0.000 2.581 180 V HA 0.445 4.562 4.120 -0.004 0.000 0.303 180 V C -0.458 175.612 176.094 -0.041 0.000 1.041 180 V CA -0.805 61.538 62.300 0.072 0.000 0.907 180 V CB 1.905 33.757 31.823 0.048 0.000 0.994 180 V HN 0.553 nan 8.190 nan 0.000 0.442 181 L N 5.907 127.072 121.223 -0.097 0.000 2.417 181 L HA 0.574 4.912 4.340 -0.004 0.000 0.259 181 L C -0.931 175.790 176.870 -0.248 0.000 1.023 181 L CA -0.296 54.471 54.840 -0.121 0.000 0.901 181 L CB 0.721 42.743 42.059 -0.062 0.000 1.227 181 L HN 0.580 nan 8.230 nan 0.000 0.454 182 I N 4.393 124.765 120.570 -0.331 0.000 2.352 182 I HA 0.237 4.405 4.170 -0.004 0.000 0.290 182 I C 0.113 176.074 176.117 -0.260 0.000 1.036 182 I CA -0.026 60.977 61.300 -0.495 0.000 1.336 182 I CB 1.371 39.070 38.000 -0.502 0.000 1.407 182 I HN 0.531 nan 8.210 nan 0.000 0.497 183 M N 6.982 126.452 119.600 -0.218 0.000 2.069 183 M HA 0.288 4.766 4.480 -0.004 0.000 0.349 183 M C -0.239 176.008 176.300 -0.088 0.000 1.194 183 M CA -0.467 54.771 55.300 -0.102 0.000 1.081 183 M CB 0.457 33.026 32.600 -0.052 0.000 1.500 183 M HN 0.413 nan 8.290 nan 0.000 0.438 184 K N 1.666 122.024 120.400 -0.069 0.000 2.412 184 K HA 0.242 4.560 4.320 -0.004 0.000 0.281 184 K C 1.083 177.663 176.600 -0.033 0.000 1.027 184 K CA 0.390 56.648 56.287 -0.050 0.000 0.989 184 K CB 0.378 32.854 32.500 -0.041 0.000 0.935 184 K HN 0.995 nan 8.250 nan 0.000 0.475 185 G N 0.972 109.757 108.800 -0.025 0.000 2.153 185 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.252 185 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.252 185 G C -0.008 174.876 174.900 -0.026 0.000 0.994 185 G CA 0.292 45.380 45.100 -0.020 0.000 0.698 185 G HN 0.820 nan 8.290 nan 0.000 0.521 186 A N -0.858 121.943 122.820 -0.031 0.000 2.337 186 A HA 0.978 5.296 4.320 -0.004 0.000 0.331 186 A C 0.864 178.430 177.584 -0.029 0.000 1.137 186 A CA 0.601 52.609 52.037 -0.049 0.000 0.807 186 A CB 1.432 20.390 19.000 -0.069 0.000 1.250 186 A HN 1.537 nan 8.150 nan 0.000 0.468 187 G N -1.032 107.740 108.800 -0.047 0.000 2.695 187 G HA2 0.355 4.313 3.960 -0.004 0.000 0.213 187 G HA3 0.355 4.313 3.960 -0.004 0.000 0.213 187 G C 0.760 175.672 174.900 0.020 0.000 1.406 187 G CA 0.453 45.553 45.100 -0.000 0.000 1.049 187 G HN 0.925 nan 8.290 nan 0.000 0.573 188 H N 0.715 119.755 119.070 -0.050 0.000 2.290 188 H HA -0.000 4.554 4.556 -0.003 0.000 0.298 188 H C -1.019 174.225 175.328 -0.140 0.000 1.087 188 H CA 1.544 57.572 56.048 -0.034 0.000 1.291 188 H CB -0.731 29.037 29.762 0.011 0.000 1.369 188 H HN 0.198 nan 8.280 nan 0.000 0.492 189 P HA 0.111 nan 4.420 nan 0.000 0.212 189 P C 0.714 177.399 177.300 -1.025 0.000 1.816 189 P CA 0.067 62.634 63.100 -0.888 0.000 0.944 189 P CB -0.765 30.499 31.700 -0.726 0.000 1.896 190 C N -1.649 117.266 119.300 -0.640 0.000 2.398 190 C HA -0.226 4.232 4.460 -0.004 0.000 0.279 190 C C 2.283 176.979 174.990 -0.489 0.000 1.250 190 C CA 0.596 59.365 59.018 -0.414 0.000 1.786 190 C CB -2.398 25.236 27.740 -0.178 0.000 2.018 190 C HN 0.440 nan 8.230 nan 0.000 0.494 191 Y N 0.717 120.698 120.300 -0.531 0.000 2.421 191 Y HA 0.181 4.728 4.550 -0.004 0.000 0.292 191 Y C 2.157 177.748 175.900 -0.514 0.000 1.136 191 Y CA 0.761 58.379 58.100 -0.804 0.000 1.255 191 Y CB -0.993 36.459 38.460 -1.680 0.000 0.991 191 Y HN 0.247 nan 8.280 nan 0.000 0.552 192 L N 0.013 120.791 121.223 -0.741 0.000 2.307 192 L HA -0.045 4.292 4.340 -0.004 0.000 0.211 192 L C 1.613 178.333 176.870 -0.250 0.000 1.099 192 L CA 0.724 55.312 54.840 -0.421 0.000 0.816 192 L CB -0.270 41.480 42.059 -0.516 0.000 0.952 192 L HN 0.172 nan 8.230 nan 0.000 0.455 193 D N 0.681 120.920 120.400 -0.268 0.000 2.137 193 D HA -0.055 4.583 4.640 -0.004 0.000 0.202 193 D C 0.691 176.944 176.300 -0.080 0.000 0.970 193 D CA 1.266 55.178 54.000 -0.146 0.000 0.837 193 D CB 0.225 40.942 40.800 -0.139 0.000 0.981 193 D HN 0.193 nan 8.370 nan 0.000 0.475 194 K N 0.294 120.653 120.400 -0.069 0.000 2.842 194 K HA 0.218 4.536 4.320 -0.004 0.000 0.176 194 K C -2.139 174.501 176.600 0.066 0.000 1.080 194 K CA -1.290 55.001 56.287 0.006 0.000 0.954 194 K CB 2.533 35.041 32.500 0.013 0.000 1.203 194 K HN -0.177 nan 8.250 nan 0.000 0.611 195 P HA -0.235 nan 4.420 nan 0.000 0.215 195 P C 1.009 178.433 177.300 0.207 0.000 1.157 195 P CA 1.281 64.463 63.100 0.136 0.000 0.874 195 P CB 0.380 32.188 31.700 0.179 0.000 0.790 196 E N -0.353 119.965 120.200 0.196 0.000 2.051 196 E HA -0.217 4.131 4.350 -0.004 0.000 0.192 196 E C 2.076 178.768 176.600 0.154 0.000 0.991 196 E CA 1.157 57.673 56.400 0.194 0.000 0.799 196 E CB -0.698 29.081 29.700 0.131 0.000 0.748 196 E HN 0.458 nan 8.360 nan 0.000 0.449 197 E N 0.416 120.691 120.200 0.125 0.000 2.077 197 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 197 E C 1.985 178.665 176.600 0.135 0.000 0.989 197 E CA 1.016 57.477 56.400 0.102 0.000 0.800 197 E CB -0.276 29.471 29.700 0.078 0.000 0.746 197 E HN 0.415 nan 8.360 nan 0.000 0.452 198 W N 1.002 122.282 121.300 -0.034 0.000 2.354 198 W HA -0.226 4.432 4.660 -0.003 0.000 0.315 198 W C 1.476 177.977 176.519 -0.029 0.000 1.206 198 W CA 1.927 59.237 57.345 -0.059 0.000 1.290 198 W CB -0.611 28.786 29.460 -0.105 0.000 1.152 198 W HN 0.243 nan 8.180 nan 0.000 0.489 199 H N -0.017 118.987 119.070 -0.110 0.000 2.387 199 H HA -0.134 4.420 4.556 -0.004 0.000 0.299 199 H C 2.410 177.628 175.328 -0.184 0.000 1.090 199 H CA 2.446 58.337 56.048 -0.261 0.000 1.332 199 H CB -0.283 29.482 29.762 0.005 0.000 1.386 199 H HN 0.007 nan 8.280 nan 0.000 0.516 200 T N -0.628 113.953 114.554 0.044 0.000 2.737 200 T HA -0.137 4.211 4.350 -0.004 0.000 0.265 200 T C 2.369 177.055 174.700 -0.023 0.000 1.038 200 T CA 1.195 63.308 62.100 0.022 0.000 1.144 200 T CB -0.705 68.189 68.868 0.043 0.000 0.866 200 T HN 0.611 nan 8.240 nan 0.000 0.434 201 G N 1.188 109.958 108.800 -0.049 0.000 2.422 201 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.218 201 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.218 201 G C 1.534 176.377 174.900 -0.096 0.000 1.146 201 G CA 0.364 45.432 45.100 -0.053 0.000 0.769 201 G HN 0.412 nan 8.290 nan 0.000 0.547 202 L N -0.125 120.935 121.223 -0.272 0.000 1.994 202 L HA 0.005 4.343 4.340 -0.004 0.000 0.208 202 L C 2.948 179.760 176.870 -0.096 0.000 1.071 202 L CA 1.154 55.797 54.840 -0.328 0.000 0.745 202 L CB -0.261 41.360 42.059 -0.729 0.000 0.892 202 L HN 0.225 nan 8.230 nan 0.000 0.431 203 L N -0.272 120.903 121.223 -0.079 0.000 2.046 203 L HA -0.288 4.050 4.340 -0.004 0.000 0.208 203 L C 2.257 179.156 176.870 0.048 0.000 1.077 203 L CA 1.748 56.594 54.840 0.009 0.000 0.747 203 L CB -0.618 41.457 42.059 0.026 0.000 0.896 203 L HN 0.384 nan 8.230 nan 0.000 0.432 204 D N -0.235 120.191 120.400 0.044 0.000 2.123 204 D HA -0.280 4.357 4.640 -0.004 0.000 0.196 204 D C 1.991 178.347 176.300 0.094 0.000 0.992 204 D CA 1.252 55.288 54.000 0.060 0.000 0.833 204 D CB -0.054 40.778 40.800 0.054 0.000 0.954 204 D HN 0.216 nan 8.370 nan 0.000 0.455 205 F N 0.856 120.782 119.950 -0.039 0.000 2.051 205 F HA -0.052 4.473 4.527 -0.003 0.000 0.296 205 F C 1.976 177.775 175.800 -0.001 0.000 1.122 205 F CA 1.316 59.299 58.000 -0.029 0.000 1.201 205 F CB -0.516 38.445 39.000 -0.064 0.000 0.978 205 F HN -0.018 nan 8.300 nan 0.000 0.472 206 L N 0.040 121.227 121.223 -0.059 0.000 2.127 206 L HA -0.271 4.066 4.340 -0.004 0.000 0.211 206 L C 2.512 179.401 176.870 0.032 0.000 1.089 206 L CA 1.399 56.172 54.840 -0.113 0.000 0.757 206 L CB -0.879 41.039 42.059 -0.235 0.000 0.899 206 L HN 0.331 nan 8.230 nan 0.000 0.434 207 Q N -0.228 119.599 119.800 0.046 0.000 2.084 207 Q HA -0.136 4.202 4.340 -0.004 0.000 0.202 207 Q C 2.085 178.088 176.000 0.005 0.000 0.978 207 Q CA 1.416 57.256 55.803 0.063 0.000 0.844 207 Q CB -0.278 28.484 28.738 0.040 0.000 0.898 207 Q HN 0.607 nan 8.270 nan 0.000 0.426 208 G N 0.061 108.818 108.800 -0.072 0.000 2.956 208 G HA2 0.098 4.056 3.960 -0.004 0.000 0.207 208 G HA3 0.098 4.056 3.960 -0.004 0.000 0.207 208 G C 0.529 175.356 174.900 -0.122 0.000 1.162 208 G CA -0.043 45.003 45.100 -0.090 0.000 0.796 208 G HN 0.032 nan 8.290 nan 0.000 0.527 209 L N 0.000 121.159 121.223 -0.107 0.000 2.949 209 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 209 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 209 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502