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 3nnj_1_B DATA FIRST_RESID -11 DATA SEQUENCE GTENLYFQSN AXXNREQVEQ LKQEYEEKGY CQIKKIFDFS AIKTIQKTLD DATA SEQUENCE QXXXXXXXXX XXXXXXXXXX XXXXXXXXAY DLVKYDFVSS FIQEKLALLN DATA SEQUENCE YITGKNLXIX HNALFSVEPN HKGLPWHVGV GSFSFTKTED FGASIWIPLD DATA SEQUENCE KITKEHRGGX QYVSTKIFPG QFYYSVFDLH LKNNIKWDES QGDLNEYVAN DATA SEQUENCE ANTIYNKITE DVIDYTIKDG YEEDEYNLGD AFFFNKYVLH QSVPLKPGLH DATA SEQUENCE KLRRAFVIRL VDYDTRVDEE RLGLFSKYSQ LHSRYYKTLP RYNKDSVLVX DATA SEQUENCE VSRAVQKGLK SPYLRDIPHV QQTLAARXAA 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 -11 G HA2 0.000 nan 3.960 nan 0.000 0.244 -11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -11 G C 0.000 174.926 174.900 0.043 0.000 0.946 -11 G CA 0.000 45.119 45.100 0.031 0.000 0.502 -10 T N -1.823 112.755 114.554 0.040 0.000 3.219 -10 T HA -0.033 4.316 4.350 -0.000 0.000 0.264 -10 T C 1.505 176.242 174.700 0.063 0.000 1.178 -10 T CA 1.238 63.367 62.100 0.048 0.000 1.057 -10 T CB 0.123 69.013 68.868 0.035 0.000 0.919 -10 T HN 0.349 nan 8.240 nan 0.000 0.545 -9 E N 1.774 122.015 120.200 0.069 0.000 2.153 -9 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 -9 E C 1.804 178.508 176.600 0.173 0.000 0.988 -9 E CA 0.878 57.333 56.400 0.091 0.000 0.811 -9 E CB -0.034 29.714 29.700 0.080 0.000 0.746 -9 E HN 0.544 nan 8.360 nan 0.000 0.466 -8 N N -0.360 118.448 118.700 0.181 0.000 2.203 -8 N HA 0.108 4.848 4.740 -0.000 0.000 0.207 -8 N C 1.145 176.790 175.510 0.225 0.000 1.130 -8 N CA 0.027 53.247 53.050 0.284 0.000 0.861 -8 N CB 0.494 39.109 38.487 0.213 0.000 1.005 -8 N HN 0.163 nan 8.380 nan 0.000 0.507 -7 L N -0.136 121.175 121.223 0.147 0.000 2.079 -7 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 -7 L C 2.214 179.138 176.870 0.090 0.000 1.081 -7 L CA 1.405 56.306 54.840 0.101 0.000 0.752 -7 L CB -0.514 41.590 42.059 0.075 0.000 0.896 -7 L HN 0.166 nan 8.230 nan 0.000 0.433 -6 Y N -0.131 120.127 120.300 -0.071 0.000 2.207 -6 Y HA -0.260 4.290 4.550 -0.000 0.000 0.287 -6 Y C 1.962 177.690 175.900 -0.287 0.000 1.156 -6 Y CA 1.618 59.581 58.100 -0.228 0.000 1.182 -6 Y CB -0.079 38.147 38.460 -0.390 0.000 0.979 -6 Y HN 0.010 nan 8.280 nan 0.000 0.521 -5 F N -0.193 119.829 119.950 0.119 0.000 2.749 -5 F HA 0.179 4.706 4.527 -0.000 0.000 0.300 -5 F C 0.720 176.513 175.800 -0.011 0.000 1.103 -5 F CA 0.040 58.064 58.000 0.040 0.000 1.342 -5 F CB -0.078 38.977 39.000 0.092 0.000 1.098 -5 F HN -0.068 nan 8.300 nan 0.000 0.586 -4 Q N -0.011 119.873 119.800 0.141 0.000 2.226 -4 Q HA 0.456 4.796 4.340 -0.000 0.000 0.256 -4 Q C -0.016 175.992 176.000 0.013 0.000 0.962 -4 Q CA -0.791 55.057 55.803 0.076 0.000 0.887 -4 Q CB 1.889 30.673 28.738 0.076 0.000 1.282 -4 Q HN 0.129 nan 8.270 nan 0.000 0.449 -3 S N 0.388 116.090 115.700 0.003 0.000 2.565 -3 S HA 0.278 4.748 4.470 -0.000 0.000 0.290 -3 S C -0.187 174.409 174.600 -0.008 0.000 1.150 -3 S CA -0.939 57.251 58.200 -0.017 0.000 1.058 -3 S CB 1.027 64.211 63.200 -0.026 0.000 1.032 -3 S HN 0.580 nan 8.310 nan 0.000 0.510 -2 N N 1.646 120.341 118.700 -0.008 0.000 2.549 -2 N HA 0.393 5.133 4.740 -0.000 0.000 0.267 -2 N C -0.042 175.465 175.510 -0.005 0.000 1.182 -2 N CA -0.092 52.960 53.050 0.003 0.000 1.019 -2 N CB -0.322 38.174 38.487 0.015 0.000 1.380 -2 N HN 0.802 nan 8.380 nan 0.000 0.505 3 R N 1.201 121.692 120.500 -0.014 0.000 2.159 3 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 3 R C 1.225 177.526 176.300 0.002 0.000 1.131 3 R CA 1.361 57.448 56.100 -0.022 0.000 0.982 3 R CB 0.115 30.393 30.300 -0.036 0.000 0.868 3 R HN 0.693 nan 8.270 nan 0.000 0.453 4 E N 1.072 121.278 120.200 0.009 0.000 2.076 4 E HA -0.234 4.116 4.350 -0.000 0.000 0.190 4 E C 2.090 178.709 176.600 0.032 0.000 0.979 4 E CA 0.850 57.263 56.400 0.021 0.000 0.807 4 E CB 0.133 29.844 29.700 0.017 0.000 0.761 4 E HN 0.315 nan 8.360 nan 0.000 0.454 5 Q N 0.435 120.252 119.800 0.027 0.000 2.096 5 Q HA -0.170 4.169 4.340 -0.000 0.000 0.204 5 Q C 2.123 178.150 176.000 0.046 0.000 0.982 5 Q CA 1.957 57.780 55.803 0.034 0.000 0.850 5 Q CB -0.011 28.743 28.738 0.026 0.000 0.901 5 Q HN 0.201 nan 8.270 nan 0.000 0.422 6 V N 1.069 121.010 119.914 0.044 0.000 2.295 6 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 6 V C 2.304 178.474 176.094 0.127 0.000 1.049 6 V CA 2.155 64.499 62.300 0.074 0.000 1.024 6 V CB -0.674 31.179 31.823 0.051 0.000 0.648 6 V HN 0.434 nan 8.190 nan 0.000 0.447 7 E N -0.003 120.267 120.200 0.117 0.000 2.204 7 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 7 E C 2.195 178.845 176.600 0.084 0.000 0.990 7 E CA 1.428 57.907 56.400 0.131 0.000 0.821 7 E CB -0.187 29.571 29.700 0.097 0.000 0.750 7 E HN 0.673 nan 8.360 nan 0.000 0.477 8 Q N -0.656 119.185 119.800 0.068 0.000 2.096 8 Q HA 0.014 4.354 4.340 -0.000 0.000 0.197 8 Q C 2.302 178.340 176.000 0.065 0.000 0.964 8 Q CA 1.078 56.915 55.803 0.057 0.000 0.838 8 Q CB -0.033 28.735 28.738 0.051 0.000 0.906 8 Q HN 0.292 nan 8.270 nan 0.000 0.444 9 L N 0.942 122.208 121.223 0.072 0.000 2.042 9 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 9 L C 2.505 179.428 176.870 0.089 0.000 1.076 9 L CA 1.342 56.233 54.840 0.085 0.000 0.749 9 L CB -0.461 41.638 42.059 0.066 0.000 0.893 9 L HN 0.164 nan 8.230 nan 0.000 0.432 10 K N -0.021 120.410 120.400 0.051 0.000 2.147 10 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 10 K C 2.101 178.729 176.600 0.047 0.000 1.049 10 K CA 1.384 57.673 56.287 0.004 0.000 0.936 10 K CB 0.061 32.485 32.500 -0.127 0.000 0.722 10 K HN 0.388 nan 8.250 nan 0.000 0.446 11 Q N 0.059 119.885 119.800 0.043 0.000 2.096 11 Q HA -0.132 4.208 4.340 -0.000 0.000 0.197 11 Q C 1.950 177.966 176.000 0.027 0.000 0.964 11 Q CA 1.295 57.115 55.803 0.029 0.000 0.838 11 Q CB 0.133 28.886 28.738 0.025 0.000 0.906 11 Q HN 0.393 nan 8.270 nan 0.000 0.444 12 E N -0.013 120.215 120.200 0.046 0.000 2.028 12 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 12 E C 1.810 178.404 176.600 -0.009 0.000 0.988 12 E CA 1.009 57.421 56.400 0.021 0.000 0.799 12 E CB -0.191 29.544 29.700 0.058 0.000 0.755 12 E HN 0.391 nan 8.360 nan 0.000 0.447 13 Y N 1.658 121.951 120.300 -0.011 0.000 2.151 13 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 13 Y C 1.783 177.684 175.900 0.001 0.000 1.166 13 Y CA 2.272 60.380 58.100 0.015 0.000 1.163 13 Y CB -0.019 38.488 38.460 0.079 0.000 0.974 13 Y HN 0.113 nan 8.280 nan 0.000 0.511 14 E N -0.551 119.593 120.200 -0.093 0.000 2.338 14 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 14 E C 1.844 178.347 176.600 -0.161 0.000 1.007 14 E CA 1.029 57.349 56.400 -0.133 0.000 0.849 14 E CB 0.000 29.699 29.700 -0.002 0.000 0.774 14 E HN 0.603 nan 8.360 nan 0.000 0.506 15 E N 1.431 121.541 120.200 -0.151 0.000 2.075 15 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 15 E C 1.475 177.972 176.600 -0.172 0.000 0.969 15 E CA 1.165 57.490 56.400 -0.124 0.000 0.815 15 E CB 0.223 29.873 29.700 -0.084 0.000 0.776 15 E HN -0.007 nan 8.360 nan 0.000 0.457 16 K N -1.273 118.959 120.400 -0.281 0.000 2.348 16 K HA 0.308 4.628 4.320 -0.000 0.000 0.194 16 K C 0.965 177.388 176.600 -0.295 0.000 1.052 16 K CA 0.476 56.549 56.287 -0.357 0.000 1.004 16 K CB 0.971 33.015 32.500 -0.760 0.000 0.873 16 K HN 0.272 nan 8.250 nan 0.000 0.523 17 G N 1.666 110.218 108.800 -0.414 0.000 2.176 17 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 17 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 17 G C -0.208 174.688 174.900 -0.006 0.000 0.979 17 G CA 0.787 45.686 45.100 -0.334 0.000 0.641 17 G HN 0.400 nan 8.290 nan 0.000 0.530 18 Y N -1.655 118.678 120.300 0.056 0.000 2.609 18 Y HA 0.694 5.244 4.550 -0.000 0.000 0.336 18 Y C -0.113 175.914 175.900 0.210 0.000 1.129 18 Y CA -2.008 56.175 58.100 0.138 0.000 1.040 18 Y CB 0.599 39.057 38.460 -0.003 0.000 1.310 18 Y HN 1.027 nan 8.280 nan 0.000 0.460 19 C N 1.177 120.743 119.300 0.443 0.000 2.985 19 C HA 0.690 5.150 4.460 -0.000 0.000 0.314 19 C C -1.127 174.116 174.990 0.421 0.000 1.215 19 C CA -0.761 58.510 59.018 0.421 0.000 1.414 19 C CB 1.606 29.530 27.740 0.306 0.000 1.842 19 C HN 1.193 nan 8.230 nan 0.000 0.477 20 Q N 1.739 121.832 119.800 0.489 0.000 2.278 20 Q HA 0.665 5.005 4.340 -0.000 0.000 0.257 20 Q C -1.176 174.993 176.000 0.283 0.000 0.928 20 Q CA -0.377 55.732 55.803 0.510 0.000 0.932 20 Q CB 0.872 29.837 28.738 0.379 0.000 1.221 20 Q HN 0.838 nan 8.270 nan 0.000 0.434 21 I N 4.729 125.457 120.570 0.262 0.000 2.388 21 I HA 0.254 4.424 4.170 -0.000 0.000 0.281 21 I C -0.152 176.015 176.117 0.083 0.000 1.046 21 I CA -0.856 60.518 61.300 0.123 0.000 1.187 21 I CB 0.971 38.998 38.000 0.045 0.000 1.351 21 I HN 0.319 nan 8.210 nan 0.000 0.472 22 K N 6.012 126.444 120.400 0.053 0.000 2.416 22 K HA 0.110 4.430 4.320 -0.000 0.000 0.283 22 K C 0.481 177.098 176.600 0.028 0.000 1.037 22 K CA 0.189 56.498 56.287 0.037 0.000 0.995 22 K CB 0.438 32.953 32.500 0.025 0.000 0.938 22 K HN 0.449 nan 8.250 nan 0.000 0.475 23 K N 1.506 121.934 120.400 0.047 0.000 3.160 23 K HA -0.226 4.094 4.320 -0.000 0.000 0.280 23 K C 1.059 177.647 176.600 -0.019 0.000 1.154 23 K CA 0.492 56.807 56.287 0.047 0.000 0.822 23 K CB -1.426 31.103 32.500 0.048 0.000 1.239 23 K HN 0.628 nan 8.250 nan 0.000 0.489 24 I N 0.008 120.511 120.570 -0.111 0.000 2.454 24 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 24 I C 0.062 175.900 176.117 -0.466 0.000 1.156 24 I CA 1.172 62.269 61.300 -0.339 0.000 1.433 24 I CB 0.227 37.920 38.000 -0.512 0.000 1.082 24 I HN 0.066 nan 8.210 nan 0.000 0.432 25 F N 0.821 120.806 119.950 0.058 0.000 2.508 25 F HA 0.349 4.876 4.527 -0.000 0.000 0.325 25 F C 0.009 175.852 175.800 0.072 0.000 1.090 25 F CA -1.438 56.595 58.000 0.056 0.000 0.945 25 F CB 0.662 39.676 39.000 0.022 0.000 1.156 25 F HN -0.178 nan 8.300 nan 0.000 0.463 26 D N 2.515 123.105 120.400 0.316 0.000 2.424 26 D HA -0.046 4.594 4.640 -0.000 0.000 0.244 26 D C 1.173 177.611 176.300 0.229 0.000 1.134 26 D CA 0.127 54.270 54.000 0.238 0.000 0.881 26 D CB 0.486 41.410 40.800 0.207 0.000 1.191 26 D HN 0.496 nan 8.370 nan 0.000 0.445 27 F N 2.495 122.502 119.950 0.094 0.000 2.063 27 F HA -0.357 4.170 4.527 -0.000 0.000 0.298 27 F C 2.245 178.072 175.800 0.044 0.000 1.105 27 F CA 2.008 60.047 58.000 0.064 0.000 1.215 27 F CB -0.165 38.867 39.000 0.053 0.000 0.972 27 F HN 0.267 nan 8.300 nan 0.000 0.483 28 S N 0.573 116.449 115.700 0.294 0.000 2.389 28 S HA -0.371 4.099 4.470 -0.000 0.000 0.229 28 S C 2.291 176.909 174.600 0.029 0.000 1.048 28 S CA 1.792 60.097 58.200 0.175 0.000 1.117 28 S CB -1.329 61.980 63.200 0.181 0.000 1.020 28 S HN 0.634 nan 8.310 nan 0.000 0.430 29 A N 1.684 124.544 122.820 0.065 0.000 1.892 29 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 29 A C 2.063 179.449 177.584 -0.331 0.000 1.188 29 A CA 1.679 53.709 52.037 -0.013 0.000 0.631 29 A CB -0.810 18.263 19.000 0.122 0.000 0.822 29 A HN 0.435 nan 8.150 nan 0.000 0.447 30 I N -0.234 120.154 120.570 -0.303 0.000 2.208 30 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 30 I C 2.373 178.261 176.117 -0.381 0.000 1.097 30 I CA 1.996 63.065 61.300 -0.384 0.000 1.363 30 I CB -1.174 36.618 38.000 -0.346 0.000 1.051 30 I HN 0.440 nan 8.210 nan 0.000 0.413 31 K N 0.273 120.426 120.400 -0.410 0.000 2.097 31 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 31 K C 2.090 178.588 176.600 -0.170 0.000 1.050 31 K CA 1.543 57.647 56.287 -0.305 0.000 0.938 31 K CB 0.070 32.408 32.500 -0.269 0.000 0.718 31 K HN 0.223 nan 8.250 nan 0.000 0.442 32 T N 1.728 116.195 114.554 -0.145 0.000 2.595 32 T HA -0.170 4.179 4.350 -0.000 0.000 0.264 32 T C 1.809 176.425 174.700 -0.139 0.000 1.058 32 T CA 1.874 63.923 62.100 -0.085 0.000 1.166 32 T CB -0.236 68.645 68.868 0.023 0.000 0.863 32 T HN 0.183 nan 8.240 nan 0.000 0.415 33 I N 0.948 121.337 120.570 -0.303 0.000 2.163 33 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 33 I C 2.867 178.971 176.117 -0.022 0.000 1.085 33 I CA 1.630 62.808 61.300 -0.203 0.000 1.347 33 I CB -0.545 37.165 38.000 -0.483 0.000 1.044 33 I HN 0.326 nan 8.210 nan 0.000 0.408 34 Q N 1.341 121.078 119.800 -0.104 0.000 2.124 34 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 34 Q C 2.283 178.255 176.000 -0.047 0.000 0.977 34 Q CA 1.715 57.477 55.803 -0.069 0.000 0.850 34 Q CB -0.008 28.647 28.738 -0.138 0.000 0.901 34 Q HN 0.370 nan 8.270 nan 0.000 0.429 35 K N -0.813 119.548 120.400 -0.064 0.000 2.103 35 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 35 K C 1.778 178.345 176.600 -0.056 0.000 1.052 35 K CA 1.557 57.813 56.287 -0.051 0.000 0.945 35 K CB 0.084 32.556 32.500 -0.047 0.000 0.722 35 K HN 0.192 nan 8.250 nan 0.000 0.443 36 T N 2.092 116.596 114.554 -0.082 0.000 2.821 36 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 36 T C 1.789 176.426 174.700 -0.106 0.000 1.046 36 T CA 0.919 62.911 62.100 -0.180 0.000 1.139 36 T CB -0.045 68.561 68.868 -0.437 0.000 0.871 36 T HN 0.157 nan 8.240 nan 0.000 0.454 37 L N 1.110 122.361 121.223 0.047 0.000 2.046 37 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 37 L C 2.147 179.043 176.870 0.044 0.000 1.077 37 L CA 1.173 56.091 54.840 0.129 0.000 0.747 37 L CB -0.652 41.494 42.059 0.146 0.000 0.896 37 L HN 0.191 nan 8.230 nan 0.000 0.432 38 D N -0.307 120.096 120.400 0.004 0.000 2.403 38 D HA -0.083 4.557 4.640 -0.000 0.000 0.227 38 D C 1.077 177.369 176.300 -0.014 0.000 0.995 38 D CA 0.724 54.719 54.000 -0.010 0.000 0.928 38 D CB 0.023 40.812 40.800 -0.020 0.000 0.887 38 D HN 0.381 nan 8.370 nan 0.000 0.529 68 Y N 1.562 121.848 120.300 -0.024 0.000 2.490 68 Y HA 0.181 4.731 4.550 -0.000 0.000 0.285 68 Y C 1.478 177.374 175.900 -0.006 0.000 1.117 68 Y CA 1.512 59.599 58.100 -0.022 0.000 1.262 68 Y CB 0.045 38.487 38.460 -0.030 0.000 1.043 68 Y HN 0.372 nan 8.280 nan 0.000 0.553 69 D N -0.068 120.237 120.400 -0.158 0.000 2.310 69 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 69 D C 1.956 178.233 176.300 -0.039 0.000 0.965 69 D CA 0.805 54.708 54.000 -0.160 0.000 0.879 69 D CB -0.169 40.637 40.800 0.011 0.000 0.921 69 D HN 0.381 nan 8.370 nan 0.000 0.510 70 L N 0.137 121.340 121.223 -0.034 0.000 2.046 70 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 70 L C 2.079 178.980 176.870 0.051 0.000 1.077 70 L CA 1.679 56.567 54.840 0.079 0.000 0.747 70 L CB -0.235 41.834 42.059 0.017 0.000 0.896 70 L HN 0.268 nan 8.230 nan 0.000 0.432 71 V N -4.772 115.078 119.914 -0.106 0.000 3.605 71 V HA 0.125 4.245 4.120 -0.000 0.000 0.284 71 V C 2.156 178.109 176.094 -0.235 0.000 1.386 71 V CA 0.512 62.756 62.300 -0.092 0.000 1.053 71 V CB -0.547 31.275 31.823 -0.002 0.000 0.857 71 V HN 0.431 nan 8.190 nan 0.000 0.436 72 K N 0.710 120.786 120.400 -0.540 0.000 2.189 72 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 72 K C 0.964 177.233 176.600 -0.552 0.000 1.046 72 K CA 2.460 58.281 56.287 -0.778 0.000 0.928 72 K CB -0.279 31.614 32.500 -1.012 0.000 0.720 72 K HN 0.661 nan 8.250 nan 0.000 0.458 73 Y N 0.021 120.254 120.300 -0.111 0.000 2.716 73 Y HA 0.172 4.722 4.550 -0.000 0.000 0.260 73 Y C 0.344 176.017 175.900 -0.379 0.000 1.141 73 Y CA -0.675 57.315 58.100 -0.184 0.000 1.168 73 Y CB 0.590 38.980 38.460 -0.116 0.000 1.189 73 Y HN 0.044 nan 8.280 nan 0.000 0.549 74 D N 0.277 120.641 120.400 -0.060 0.000 2.311 74 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 74 D C 1.806 178.083 176.300 -0.038 0.000 0.972 74 D CA 1.227 55.196 54.000 -0.053 0.000 0.887 74 D CB -0.312 40.502 40.800 0.022 0.000 0.915 74 D HN 0.528 nan 8.370 nan 0.000 0.497 75 F N -1.329 118.648 119.950 0.045 0.000 2.604 75 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 75 F C 1.600 177.463 175.800 0.104 0.000 1.131 75 F CA 0.236 58.278 58.000 0.070 0.000 1.457 75 F CB -0.749 38.306 39.000 0.093 0.000 1.095 75 F HN -0.157 nan 8.300 nan 0.000 0.574 76 V N -0.456 119.083 119.914 -0.626 0.000 2.591 76 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 76 V C 2.478 178.478 176.094 -0.156 0.000 1.053 76 V CA 1.528 63.511 62.300 -0.529 0.000 1.068 76 V CB -0.932 30.266 31.823 -1.041 0.000 0.689 76 V HN 0.420 nan 8.190 nan 0.000 0.462 77 S N 1.609 117.224 115.700 -0.141 0.000 2.372 77 S HA -0.272 4.198 4.470 -0.000 0.000 0.227 77 S C 2.297 176.881 174.600 -0.028 0.000 1.044 77 S CA 2.127 60.288 58.200 -0.066 0.000 1.050 77 S CB -0.477 62.694 63.200 -0.048 0.000 0.901 77 S HN 0.845 nan 8.310 nan 0.000 0.447 78 S N 1.236 116.909 115.700 -0.045 0.000 2.368 78 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 78 S C 1.611 176.106 174.600 -0.175 0.000 1.030 78 S CA 1.225 59.344 58.200 -0.134 0.000 0.999 78 S CB -0.930 62.132 63.200 -0.230 0.000 0.844 78 S HN 0.467 nan 8.310 nan 0.000 0.459 79 F N 1.822 121.718 119.950 -0.090 0.000 2.134 79 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 79 F C 2.316 178.130 175.800 0.023 0.000 1.097 79 F CA 0.645 58.586 58.000 -0.098 0.000 1.264 79 F CB -0.474 38.344 39.000 -0.303 0.000 1.001 79 F HN 0.166 nan 8.300 nan 0.000 0.479 80 I N 0.069 120.736 120.570 0.161 0.000 2.252 80 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 80 I C 2.400 178.585 176.117 0.114 0.000 1.102 80 I CA 1.265 62.671 61.300 0.177 0.000 1.385 80 I CB -1.583 36.466 38.000 0.080 0.000 1.064 80 I HN 0.293 nan 8.210 nan 0.000 0.414 81 Q N 1.293 121.123 119.800 0.050 0.000 2.234 81 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 81 Q C 1.734 177.742 176.000 0.013 0.000 0.980 81 Q CA 1.546 57.359 55.803 0.017 0.000 0.869 81 Q CB 0.080 28.811 28.738 -0.012 0.000 0.912 81 Q HN 0.581 nan 8.270 nan 0.000 0.436 82 E N -0.336 119.883 120.200 0.031 0.000 2.347 82 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 82 E C 1.296 177.905 176.600 0.016 0.000 1.008 82 E CA 0.484 56.895 56.400 0.018 0.000 0.852 82 E CB 0.265 29.986 29.700 0.035 0.000 0.783 82 E HN 0.160 nan 8.360 nan 0.000 0.505 83 K N 0.249 120.668 120.400 0.031 0.000 2.353 83 K HA 0.155 4.475 4.320 -0.000 0.000 0.195 83 K C 1.845 178.408 176.600 -0.062 0.000 1.031 83 K CA 0.044 56.313 56.287 -0.031 0.000 1.079 83 K CB 0.302 32.770 32.500 -0.054 0.000 0.857 83 K HN 0.157 nan 8.250 nan 0.000 0.535 84 L N 0.668 121.870 121.223 -0.035 0.000 2.187 84 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 84 L C 2.332 179.160 176.870 -0.070 0.000 1.100 84 L CA 1.289 56.099 54.840 -0.050 0.000 0.765 84 L CB -0.698 41.350 42.059 -0.019 0.000 0.904 84 L HN 0.072 nan 8.230 nan 0.000 0.437 85 A N 0.208 122.992 122.820 -0.059 0.000 1.898 85 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 85 A C 2.208 179.762 177.584 -0.049 0.000 1.181 85 A CA 1.503 53.508 52.037 -0.054 0.000 0.620 85 A CB -0.548 18.418 19.000 -0.056 0.000 0.819 85 A HN 0.313 nan 8.150 nan 0.000 0.442 86 L N 0.099 121.278 121.223 -0.073 0.000 1.976 86 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 86 L C 2.317 179.118 176.870 -0.114 0.000 1.071 86 L CA 1.881 56.679 54.840 -0.070 0.000 0.746 86 L CB -0.626 41.368 42.059 -0.108 0.000 0.890 86 L HN 0.410 nan 8.230 nan 0.000 0.432 87 L N -0.209 120.875 121.223 -0.232 0.000 2.127 87 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 87 L C 2.293 178.972 176.870 -0.317 0.000 1.089 87 L CA 1.217 55.805 54.840 -0.419 0.000 0.757 87 L CB -0.965 40.788 42.059 -0.511 0.000 0.899 87 L HN 0.412 nan 8.230 nan 0.000 0.434 88 N N -0.547 118.049 118.700 -0.173 0.000 2.188 88 N HA -0.213 4.527 4.740 -0.000 0.000 0.184 88 N C 1.737 177.179 175.510 -0.114 0.000 1.018 88 N CA 1.127 54.096 53.050 -0.135 0.000 0.858 88 N CB -0.363 38.077 38.487 -0.077 0.000 0.989 88 N HN 0.334 nan 8.380 nan 0.000 0.426 89 Y N 1.431 121.630 120.300 -0.169 0.000 2.200 89 Y HA 0.037 4.587 4.550 -0.000 0.000 0.290 89 Y C 2.110 177.923 175.900 -0.145 0.000 1.137 89 Y CA 1.074 59.093 58.100 -0.135 0.000 1.163 89 Y CB -0.417 37.977 38.460 -0.111 0.000 0.988 89 Y HN -0.034 nan 8.280 nan 0.000 0.518 90 I N -0.161 120.227 120.570 -0.304 0.000 2.264 90 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 90 I C 2.129 177.994 176.117 -0.420 0.000 1.111 90 I CA 2.176 63.251 61.300 -0.374 0.000 1.382 90 I CB -0.460 37.339 38.000 -0.334 0.000 1.060 90 I HN 0.431 nan 8.210 nan 0.000 0.418 91 T N -3.318 110.961 114.554 -0.458 0.000 3.014 91 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 91 T C 1.526 176.062 174.700 -0.273 0.000 1.060 91 T CA 0.440 62.258 62.100 -0.469 0.000 1.040 91 T CB 0.734 69.283 68.868 -0.531 0.000 0.971 91 T HN 0.461 nan 8.240 nan 0.000 0.497 92 G N 1.855 110.493 108.800 -0.270 0.000 2.155 92 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 92 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 92 G C 0.051 174.824 174.900 -0.212 0.000 0.983 92 G CA 0.356 45.335 45.100 -0.201 0.000 0.676 92 G HN 0.602 nan 8.290 nan 0.000 0.528 93 K N -0.479 119.752 120.400 -0.281 0.000 2.245 93 K HA 0.525 4.845 4.320 -0.000 0.000 0.234 93 K C -0.343 176.160 176.600 -0.161 0.000 1.021 93 K CA -1.242 54.873 56.287 -0.288 0.000 0.898 93 K CB 0.717 32.884 32.500 -0.555 0.000 1.163 93 K HN 0.082 nan 8.250 nan 0.000 0.459 94 N N 1.506 120.147 118.700 -0.098 0.000 2.706 94 N HA 0.250 4.990 4.740 -0.000 0.000 0.240 94 N C -0.642 174.888 175.510 0.033 0.000 1.039 94 N CA -0.162 52.862 53.050 -0.043 0.000 0.888 94 N CB -0.093 38.364 38.487 -0.050 0.000 1.128 94 N HN 0.426 nan 8.380 nan 0.000 0.512 100 N N 2.331 120.739 118.700 -0.487 0.000 2.444 100 N HA 0.490 5.230 4.740 -0.000 0.000 0.262 100 N C -0.762 174.548 175.510 -0.334 0.000 0.974 100 N CA -0.314 52.573 53.050 -0.271 0.000 0.933 100 N CB 2.081 40.447 38.487 -0.202 0.000 1.137 100 N HN 0.561 nan 8.380 nan 0.000 0.498 101 A N 1.769 124.545 122.820 -0.075 0.000 2.342 101 A HA 0.533 4.853 4.320 -0.000 0.000 0.323 101 A C -0.633 176.851 177.584 -0.168 0.000 1.125 101 A CA -0.721 51.306 52.037 -0.017 0.000 0.785 101 A CB 0.936 20.045 19.000 0.182 0.000 1.221 101 A HN 0.562 nan 8.150 nan 0.000 0.463 102 L N 2.651 123.579 121.223 -0.493 0.000 2.265 102 L HA 0.623 4.963 4.340 -0.000 0.000 0.288 102 L C -1.062 175.651 176.870 -0.260 0.000 1.058 102 L CA -0.272 54.111 54.840 -0.762 0.000 0.809 102 L CB 0.144 41.516 42.059 -1.145 0.000 1.179 102 L HN 0.536 nan 8.230 nan 0.000 0.429 103 F N 5.879 125.645 119.950 -0.307 0.000 2.366 103 F HA 0.631 5.158 4.527 -0.000 0.000 0.366 103 F C -0.255 175.451 175.800 -0.156 0.000 1.096 103 F CA -0.218 57.697 58.000 -0.142 0.000 1.060 103 F CB 0.954 39.948 39.000 -0.010 0.000 1.282 103 F HN 0.657 nan 8.300 nan 0.000 0.450 104 S N 5.057 120.526 115.700 -0.386 0.000 2.600 104 S HA 0.929 5.399 4.470 -0.000 0.000 0.300 104 S C -1.109 173.203 174.600 -0.480 0.000 1.087 104 S CA -0.821 57.196 58.200 -0.305 0.000 0.965 104 S CB 1.996 65.063 63.200 -0.223 0.000 1.089 104 S HN 0.897 nan 8.310 nan 0.000 0.496 105 V N 0.938 120.652 119.914 -0.332 0.000 3.174 105 V HA 0.363 4.483 4.120 -0.000 0.000 0.280 105 V C -1.469 174.502 176.094 -0.205 0.000 1.554 105 V CA -0.770 61.290 62.300 -0.400 0.000 1.016 105 V CB 1.930 33.304 31.823 -0.749 0.000 1.197 105 V HN 1.245 nan 8.190 nan 0.000 0.453 106 E N 7.101 127.201 120.200 -0.166 0.000 2.408 106 E HA 0.199 4.549 4.350 -0.000 0.000 0.259 106 E C -2.071 174.539 176.600 0.017 0.000 1.110 106 E CA -0.543 55.827 56.400 -0.050 0.000 0.929 106 E CB 0.803 30.488 29.700 -0.024 0.000 0.971 106 E HN 0.506 nan 8.360 nan 0.000 0.438 107 P HA -0.145 nan 4.420 nan 0.000 0.216 107 P C 0.003 177.349 177.300 0.077 0.000 1.153 107 P CA 1.072 64.208 63.100 0.061 0.000 0.848 107 P CB 0.085 31.812 31.700 0.045 0.000 0.787 108 N N 0.849 119.588 118.700 0.066 0.000 3.245 108 N HA 0.018 4.758 4.740 -0.000 0.000 0.296 108 N C -0.153 175.411 175.510 0.090 0.000 1.254 108 N CA 0.268 53.352 53.050 0.057 0.000 1.190 108 N CB -1.138 37.368 38.487 0.032 0.000 1.460 108 N HN 0.388 nan 8.380 nan 0.000 0.538 109 H N 0.455 119.518 119.070 -0.012 0.000 2.529 109 H HA 0.254 4.810 4.556 -0.000 0.000 0.348 109 H C -0.670 174.643 175.328 -0.025 0.000 1.079 109 H CA -0.859 55.178 56.048 -0.018 0.000 1.198 109 H CB 1.525 31.279 29.762 -0.013 0.000 1.521 109 H HN -0.043 nan 8.280 nan 0.000 0.514 110 K N 3.522 123.577 120.400 -0.575 0.000 2.285 110 K HA 0.310 4.630 4.320 -0.000 0.000 0.286 110 K C -0.214 176.004 176.600 -0.637 0.000 1.072 110 K CA -0.278 55.737 56.287 -0.454 0.000 0.913 110 K CB 0.580 32.899 32.500 -0.302 0.000 1.067 110 K HN 0.720 nan 8.250 nan 0.000 0.479 111 G N 3.335 111.949 108.800 -0.310 0.000 2.568 111 G HA2 0.393 4.353 3.960 -0.000 0.000 0.293 111 G HA3 0.393 4.353 3.960 -0.000 0.000 0.293 111 G C -0.656 174.148 174.900 -0.160 0.000 1.347 111 G CA -0.933 44.085 45.100 -0.137 0.000 1.039 111 G HN 0.563 nan 8.290 nan 0.000 0.523 112 L N 1.819 122.955 121.223 -0.145 0.000 2.439 112 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 112 L C -1.466 175.285 176.870 -0.198 0.000 1.179 112 L CA -1.352 53.363 54.840 -0.208 0.000 0.828 112 L CB 1.107 42.928 42.059 -0.397 0.000 1.106 112 L HN 0.354 nan 8.230 nan 0.000 0.467 113 P HA -0.013 nan 4.420 nan 0.000 0.277 113 P C -1.081 176.152 177.300 -0.112 0.000 1.276 113 P CA -0.617 62.375 63.100 -0.181 0.000 0.788 113 P CB 0.314 31.971 31.700 -0.073 0.000 1.114 114 W N 1.171 122.383 121.300 -0.148 0.000 2.343 114 W HA 0.068 4.728 4.660 -0.000 0.000 0.337 114 W C 1.350 177.760 176.519 -0.181 0.000 1.320 114 W CA 0.960 58.163 57.345 -0.237 0.000 1.290 114 W CB -0.515 28.778 29.460 -0.278 0.000 1.206 114 W HN 0.418 nan 8.180 nan 0.000 0.565 115 H N -0.288 118.665 119.070 -0.195 0.000 3.017 115 H HA 0.430 4.986 4.556 -0.000 0.000 0.346 115 H C -0.143 175.017 175.328 -0.280 0.000 1.286 115 H CA -0.679 55.191 56.048 -0.297 0.000 1.120 115 H CB 1.042 30.593 29.762 -0.352 0.000 1.860 115 H HN 0.350 nan 8.280 nan 0.000 0.542 116 V N -2.908 116.869 119.914 -0.228 0.000 3.528 116 V HA 0.443 4.563 4.120 -0.000 0.000 0.294 116 V C 1.129 177.279 176.094 0.092 0.000 1.404 116 V CA 0.491 62.765 62.300 -0.044 0.000 1.065 116 V CB -0.031 31.825 31.823 0.054 0.000 0.904 116 V HN 1.385 nan 8.190 nan 0.000 0.435 117 G N 1.292 110.150 108.800 0.097 0.000 2.255 117 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.239 117 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.239 117 G C 0.462 175.436 174.900 0.123 0.000 1.083 117 G CA 0.635 45.885 45.100 0.249 0.000 0.826 117 G HN 1.487 nan 8.290 nan 0.000 0.493 118 V N -2.511 117.218 119.914 -0.308 0.000 3.041 118 V HA 0.345 4.465 4.120 -0.000 0.000 0.260 118 V C 2.350 178.419 176.094 -0.043 0.000 1.105 118 V CA 2.348 64.424 62.300 -0.373 0.000 1.125 118 V CB -0.404 30.901 31.823 -0.864 0.000 0.730 118 V HN 0.840 nan 8.190 nan 0.000 0.479 119 G N 0.086 108.816 108.800 -0.117 0.000 2.437 119 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 119 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 119 G C 1.645 176.592 174.900 0.078 0.000 1.174 119 G CA 0.828 45.940 45.100 0.020 0.000 0.811 119 G HN 0.478 nan 8.290 nan 0.000 0.537 120 S N 0.301 116.034 115.700 0.056 0.000 2.402 120 S HA -0.039 4.431 4.470 -0.000 0.000 0.233 120 S C 1.147 175.624 174.600 -0.206 0.000 1.030 120 S CA 0.953 59.107 58.200 -0.077 0.000 1.003 120 S CB -0.270 62.876 63.200 -0.090 0.000 0.813 120 S HN 0.347 nan 8.310 nan 0.000 0.477 121 F N 0.524 120.553 119.950 0.133 0.000 2.764 121 F HA 0.225 4.752 4.527 -0.000 0.000 0.310 121 F C 1.752 177.479 175.800 -0.122 0.000 1.124 121 F CA -0.344 57.585 58.000 -0.118 0.000 1.252 121 F CB 0.007 38.916 39.000 -0.152 0.000 1.010 121 F HN 0.072 nan 8.300 nan 0.000 0.518 122 S N 0.244 116.096 115.700 0.253 0.000 2.419 122 S HA -0.279 4.191 4.470 -0.000 0.000 0.235 122 S C 1.757 176.518 174.600 0.267 0.000 1.019 122 S CA 1.305 59.712 58.200 0.346 0.000 0.982 122 S CB -1.130 62.397 63.200 0.545 0.000 0.789 122 S HN 0.547 nan 8.310 nan 0.000 0.490 123 F N 3.120 123.179 119.950 0.181 0.000 2.811 123 F HA 0.321 4.848 4.527 -0.000 0.000 0.301 123 F C 0.767 176.644 175.800 0.129 0.000 1.151 123 F CA -0.089 57.992 58.000 0.135 0.000 1.412 123 F CB -1.283 37.762 39.000 0.075 0.000 1.113 123 F HN 0.192 nan 8.300 nan 0.000 0.579 124 T N -1.497 112.832 114.554 -0.376 0.000 2.918 124 T HA 0.361 4.711 4.350 -0.000 0.000 0.286 124 T C -0.406 174.237 174.700 -0.095 0.000 1.026 124 T CA -1.083 60.867 62.100 -0.250 0.000 1.031 124 T CB 1.751 70.393 68.868 -0.376 0.000 1.046 124 T HN 0.118 nan 8.240 nan 0.000 0.479 125 K N 1.828 122.199 120.400 -0.048 0.000 2.451 125 K HA 0.081 4.401 4.320 -0.000 0.000 0.280 125 K C 1.332 177.894 176.600 -0.064 0.000 1.020 125 K CA -0.015 56.255 56.287 -0.028 0.000 1.008 125 K CB 0.407 32.902 32.500 -0.007 0.000 0.917 125 K HN 0.704 nan 8.250 nan 0.000 0.478 126 T N 2.291 116.815 114.554 -0.049 0.000 2.653 126 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 126 T C 1.643 176.302 174.700 -0.070 0.000 1.035 126 T CA 1.857 63.886 62.100 -0.118 0.000 1.154 126 T CB -0.064 68.791 68.868 -0.022 0.000 0.862 126 T HN 0.716 nan 8.240 nan 0.000 0.441 127 E N 1.417 121.617 120.200 0.000 0.000 2.274 127 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 127 E C 0.124 176.774 176.600 0.083 0.000 0.996 127 E CA 0.622 57.056 56.400 0.056 0.000 0.840 127 E CB -0.340 29.383 29.700 0.037 0.000 0.772 127 E HN 0.365 nan 8.360 nan 0.000 0.491 128 D N 0.735 121.155 120.400 0.033 0.000 2.360 128 D HA 0.155 4.795 4.640 -0.000 0.000 0.242 128 D C -0.667 175.640 176.300 0.012 0.000 1.184 128 D CA -0.369 53.667 54.000 0.059 0.000 0.930 128 D CB 0.337 41.168 40.800 0.052 0.000 1.161 128 D HN -0.001 nan 8.370 nan 0.000 0.447 129 F N 0.261 120.168 119.950 -0.071 0.000 2.399 129 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 129 F C 0.600 176.269 175.800 -0.218 0.000 1.106 129 F CA 0.119 58.035 58.000 -0.139 0.000 1.196 129 F CB 0.879 39.851 39.000 -0.047 0.000 1.163 129 F HN 0.195 nan 8.300 nan 0.000 0.547 130 G N 2.827 110.785 108.800 -1.403 0.000 2.733 130 G HA2 0.772 4.732 3.960 -0.000 0.000 0.297 130 G HA3 0.772 4.732 3.960 -0.000 0.000 0.297 130 G C -2.150 171.829 174.900 -1.535 0.000 1.422 130 G CA -0.272 44.095 45.100 -1.222 0.000 0.942 130 G HN 1.106 nan 8.290 nan 0.000 0.510 131 A N 0.214 122.503 122.820 -0.884 0.000 2.564 131 A HA 0.951 5.271 4.320 -0.000 0.000 0.291 131 A C -0.608 176.720 177.584 -0.426 0.000 1.102 131 A CA -0.472 51.098 52.037 -0.779 0.000 0.660 131 A CB 1.368 19.983 19.000 -0.642 0.000 1.283 131 A HN 1.458 nan 8.150 nan 0.000 0.430 132 S N -0.698 114.502 115.700 -0.832 0.000 2.588 132 S HA 0.734 5.204 4.470 -0.000 0.000 0.275 132 S C -1.149 173.177 174.600 -0.457 0.000 1.130 132 S CA -0.415 57.419 58.200 -0.610 0.000 0.855 132 S CB 1.349 64.012 63.200 -0.894 0.000 1.116 132 S HN 0.624 nan 8.310 nan 0.000 0.472 133 I N 1.694 122.260 120.570 -0.007 0.000 2.389 133 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 133 I C -1.345 174.975 176.117 0.340 0.000 0.999 133 I CA -0.473 60.966 61.300 0.231 0.000 1.129 133 I CB 1.254 39.420 38.000 0.276 0.000 1.288 133 I HN 0.667 nan 8.210 nan 0.000 0.444 134 W N 9.132 130.607 121.300 0.292 0.000 2.316 134 W HA 0.605 5.265 4.660 -0.000 0.000 0.308 134 W C -1.128 175.514 176.519 0.205 0.000 1.106 134 W CA -0.718 56.776 57.345 0.249 0.000 1.262 134 W CB 0.732 30.360 29.460 0.281 0.000 1.233 134 W HN 0.300 nan 8.180 nan 0.000 0.447 135 I N 10.323 130.702 120.570 -0.318 0.000 2.371 135 I HA 0.242 4.412 4.170 -0.000 0.000 0.282 135 I C -1.812 173.930 176.117 -0.625 0.000 1.031 135 I CA -2.188 58.915 61.300 -0.328 0.000 1.180 135 I CB 1.050 39.034 38.000 -0.027 0.000 1.336 135 I HN 0.179 nan 8.210 nan 0.000 0.467 136 P HA 0.148 nan 4.420 nan 0.000 0.276 136 P C 0.364 177.464 177.300 -0.333 0.000 1.235 136 P CA -0.118 62.528 63.100 -0.756 0.000 0.772 136 P CB 1.614 32.828 31.700 -0.809 0.000 0.871 137 L N 1.199 122.273 121.223 -0.249 0.000 2.477 137 L HA 0.175 4.515 4.340 -0.000 0.000 0.220 137 L C 0.492 177.243 176.870 -0.199 0.000 1.106 137 L CA 0.774 55.499 54.840 -0.191 0.000 0.851 137 L CB -0.158 41.797 42.059 -0.173 0.000 0.994 137 L HN 0.287 nan 8.230 nan 0.000 0.462 138 D N 0.536 120.816 120.400 -0.201 0.000 2.498 138 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 138 D C -0.470 175.787 176.300 -0.072 0.000 1.070 138 D CA -0.507 53.331 54.000 -0.271 0.000 0.842 138 D CB 2.293 42.810 40.800 -0.471 0.000 1.361 138 D HN -0.120 nan 8.370 nan 0.000 0.484 139 K N 1.565 121.989 120.400 0.039 0.000 2.559 139 K HA -0.008 4.312 4.320 -0.000 0.000 0.279 139 K C -0.448 176.293 176.600 0.234 0.000 0.967 139 K CA 0.151 56.546 56.287 0.180 0.000 1.000 139 K CB 0.453 33.096 32.500 0.239 0.000 0.890 139 K HN 0.331 nan 8.250 nan 0.000 0.501 140 I N 4.474 125.201 120.570 0.261 0.000 2.382 140 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 140 I C 0.426 176.698 176.117 0.259 0.000 1.002 140 I CA -0.413 61.059 61.300 0.287 0.000 1.135 140 I CB 0.739 38.962 38.000 0.372 0.000 1.288 140 I HN 0.772 nan 8.210 nan 0.000 0.448 141 T N 1.818 116.509 114.554 0.227 0.000 2.952 141 T HA 0.409 4.759 4.350 -0.000 0.000 0.286 141 T C 0.991 175.762 174.700 0.119 0.000 1.024 141 T CA -0.726 61.480 62.100 0.176 0.000 1.029 141 T CB 2.465 71.453 68.868 0.200 0.000 1.094 141 T HN 0.566 nan 8.240 nan 0.000 0.515 142 K N 0.314 120.756 120.400 0.071 0.000 2.057 142 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 142 K C 0.782 177.366 176.600 -0.026 0.000 1.049 142 K CA 1.133 57.438 56.287 0.031 0.000 0.931 142 K CB -0.041 32.471 32.500 0.019 0.000 0.714 142 K HN 0.707 nan 8.250 nan 0.000 0.440 143 E N -0.301 119.836 120.200 -0.106 0.000 2.397 143 E HA -0.003 4.347 4.350 -0.000 0.000 0.254 143 E C -0.459 176.017 176.600 -0.206 0.000 1.231 143 E CA 0.005 56.219 56.400 -0.311 0.000 0.954 143 E CB 0.180 29.470 29.700 -0.684 0.000 1.024 143 E HN 0.293 nan 8.360 nan 0.000 0.481 144 H N -0.519 118.569 119.070 0.031 0.000 2.741 144 H HA -0.217 4.339 4.556 -0.000 0.000 0.305 144 H C 0.947 176.309 175.328 0.055 0.000 1.169 144 H CA 0.473 56.544 56.048 0.038 0.000 1.144 144 H CB -1.448 28.337 29.762 0.038 0.000 1.397 144 H HN 0.474 nan 8.280 nan 0.000 0.409 145 R N 0.456 121.015 120.500 0.099 0.000 2.383 145 R HA -0.266 4.074 4.340 -0.000 0.000 0.213 145 R C 2.267 178.634 176.300 0.112 0.000 1.056 145 R CA 2.013 58.161 56.100 0.081 0.000 0.805 145 R CB -0.902 29.410 30.300 0.020 0.000 0.844 145 R HN 0.609 nan 8.270 nan 0.000 0.417 146 G N -0.485 108.359 108.800 0.073 0.000 2.155 146 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.257 146 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.257 146 G C 0.250 175.206 174.900 0.093 0.000 0.983 146 G CA 0.392 45.547 45.100 0.092 0.000 0.676 146 G HN 0.775 nan 8.290 nan 0.000 0.528 150 Y N -2.699 117.597 120.300 -0.006 0.000 2.565 150 Y HA 0.712 5.262 4.550 -0.000 0.000 0.330 150 Y C -1.271 174.704 175.900 0.125 0.000 1.150 150 Y CA -1.195 56.898 58.100 -0.012 0.000 1.055 150 Y CB 0.930 39.076 38.460 -0.524 0.000 1.337 150 Y HN 0.285 nan 8.280 nan 0.000 0.457 151 V N 2.073 122.195 119.914 0.345 0.000 2.448 151 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 151 V C 0.281 176.697 176.094 0.537 0.000 1.025 151 V CA -0.762 61.730 62.300 0.319 0.000 0.859 151 V CB 1.631 33.477 31.823 0.039 0.000 0.988 151 V HN 0.932 nan 8.190 nan 0.000 0.431 152 S N 3.277 119.320 115.700 0.571 0.000 2.561 152 S HA -0.051 4.419 4.470 -0.000 0.000 0.294 152 S C 1.557 176.328 174.600 0.284 0.000 1.294 152 S CA 0.485 58.902 58.200 0.362 0.000 1.055 152 S CB 0.700 63.992 63.200 0.153 0.000 0.819 152 S HN 1.123 nan 8.310 nan 0.000 0.503 153 T N 2.432 117.122 114.554 0.226 0.000 3.163 153 T HA 0.101 4.451 4.350 -0.000 0.000 0.260 153 T C 1.477 176.243 174.700 0.110 0.000 1.156 153 T CA 0.227 62.451 62.100 0.206 0.000 1.072 153 T CB -0.070 68.908 68.868 0.184 0.000 0.937 153 T HN 0.506 nan 8.240 nan 0.000 0.528 154 K N 1.145 121.588 120.400 0.072 0.000 2.103 154 K HA 0.217 4.537 4.320 -0.000 0.000 0.204 154 K C 2.064 178.694 176.600 0.051 0.000 1.052 154 K CA 0.792 57.100 56.287 0.034 0.000 0.945 154 K CB -0.349 32.158 32.500 0.012 0.000 0.722 154 K HN 0.461 nan 8.250 nan 0.000 0.443 155 I N -1.075 119.552 120.570 0.096 0.000 2.277 155 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 155 I C 0.478 176.703 176.117 0.180 0.000 1.094 155 I CA 0.615 61.980 61.300 0.108 0.000 1.393 155 I CB 0.231 38.299 38.000 0.113 0.000 1.078 155 I HN -0.095 nan 8.210 nan 0.000 0.417 156 F N 3.111 123.106 119.950 0.075 0.000 2.676 156 F HA 0.409 4.936 4.527 -0.000 0.000 0.371 156 F C -2.627 173.282 175.800 0.182 0.000 1.141 156 F CA -2.677 55.398 58.000 0.125 0.000 1.133 156 F CB 0.944 40.013 39.000 0.114 0.000 1.376 156 F HN -0.222 nan 8.300 nan 0.000 0.491 157 P HA 0.185 nan 4.420 nan 0.000 0.268 157 P C 0.924 178.196 177.300 -0.047 0.000 1.485 157 P CA 0.231 63.320 63.100 -0.018 0.000 1.102 157 P CB 0.720 32.381 31.700 -0.065 0.000 1.501 158 G N 2.756 111.647 108.800 0.153 0.000 2.535 158 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 158 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 158 G C 1.304 176.335 174.900 0.218 0.000 1.122 158 G CA 0.232 45.494 45.100 0.270 0.000 0.769 158 G HN 0.442 nan 8.290 nan 0.000 0.549 159 Q N 0.252 120.035 119.800 -0.030 0.000 2.152 159 Q HA -0.221 4.118 4.340 -0.000 0.000 0.206 159 Q C 2.115 178.191 176.000 0.126 0.000 0.985 159 Q CA 2.090 57.804 55.803 -0.148 0.000 0.863 159 Q CB -0.424 27.908 28.738 -0.677 0.000 0.904 159 Q HN 0.688 nan 8.270 nan 0.000 0.422 160 F N -1.687 118.283 119.950 0.033 0.000 2.293 160 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 160 F C 1.736 177.664 175.800 0.212 0.000 1.086 160 F CA 0.512 58.545 58.000 0.055 0.000 1.375 160 F CB -0.731 38.226 39.000 -0.072 0.000 1.045 160 F HN 0.031 nan 8.300 nan 0.000 0.516 161 Y N 0.655 120.407 120.300 -0.914 0.000 2.224 161 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 161 Y C 2.068 177.903 175.900 -0.108 0.000 1.146 161 Y CA 0.978 58.686 58.100 -0.653 0.000 1.182 161 Y CB -1.176 36.959 38.460 -0.541 0.000 0.983 161 Y HN 0.142 nan 8.280 nan 0.000 0.524 162 Y N -0.742 119.666 120.300 0.181 0.000 2.165 162 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 162 Y C 2.734 178.770 175.900 0.226 0.000 1.155 162 Y CA 1.854 60.089 58.100 0.224 0.000 1.164 162 Y CB -0.853 37.719 38.460 0.186 0.000 0.978 162 Y HN -0.018 nan 8.280 nan 0.000 0.513 163 S N -0.678 115.217 115.700 0.326 0.000 2.383 163 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 163 S C 2.240 176.980 174.600 0.233 0.000 1.026 163 S CA 1.209 59.548 58.200 0.231 0.000 0.981 163 S CB -0.713 62.603 63.200 0.194 0.000 0.818 163 S HN 0.223 nan 8.310 nan 0.000 0.472 164 V N 1.460 121.556 119.914 0.302 0.000 2.295 164 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 164 V C 1.957 178.281 176.094 0.383 0.000 1.049 164 V CA 1.784 64.292 62.300 0.347 0.000 1.024 164 V CB -0.739 31.324 31.823 0.400 0.000 0.648 164 V HN 0.464 nan 8.190 nan 0.000 0.447 165 F N 1.625 121.707 119.950 0.220 0.000 2.126 165 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 165 F C 2.157 177.930 175.800 -0.044 0.000 1.096 165 F CA 1.958 59.932 58.000 -0.043 0.000 1.255 165 F CB -0.569 38.355 39.000 -0.127 0.000 0.997 165 F HN 0.238 nan 8.300 nan 0.000 0.479 166 D N 0.426 120.776 120.400 -0.083 0.000 2.123 166 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 166 D C 2.496 178.691 176.300 -0.175 0.000 0.992 166 D CA 1.484 55.358 54.000 -0.209 0.000 0.833 166 D CB -0.580 40.188 40.800 -0.053 0.000 0.954 166 D HN 0.324 nan 8.370 nan 0.000 0.455 167 L N -0.194 121.009 121.223 -0.033 0.000 2.083 167 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 167 L C 2.382 179.234 176.870 -0.029 0.000 1.083 167 L CA 1.068 55.907 54.840 -0.002 0.000 0.752 167 L CB -0.381 41.724 42.059 0.077 0.000 0.899 167 L HN 0.147 nan 8.230 nan 0.000 0.433 168 H N 0.254 119.229 119.070 -0.159 0.000 2.299 168 H HA -0.142 4.414 4.556 -0.000 0.000 0.302 168 H C 2.207 177.339 175.328 -0.326 0.000 1.078 168 H CA 1.683 57.600 56.048 -0.218 0.000 1.323 168 H CB -0.056 29.514 29.762 -0.320 0.000 1.381 168 H HN 0.115 nan 8.280 nan 0.000 0.498 169 L N 0.294 121.200 121.223 -0.529 0.000 2.043 169 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 169 L C 2.459 179.123 176.870 -0.343 0.000 1.075 169 L CA 1.687 56.188 54.840 -0.566 0.000 0.752 169 L CB -0.415 41.209 42.059 -0.726 0.000 0.891 169 L HN 0.331 nan 8.230 nan 0.000 0.432 170 K N -0.242 120.010 120.400 -0.247 0.000 2.148 170 K HA -0.178 4.141 4.320 -0.000 0.000 0.204 170 K C 1.791 178.349 176.600 -0.071 0.000 1.050 170 K CA 1.496 57.706 56.287 -0.129 0.000 0.942 170 K CB -0.245 32.203 32.500 -0.087 0.000 0.724 170 K HN 0.269 nan 8.250 nan 0.000 0.446 171 N N 1.342 119.977 118.700 -0.108 0.000 2.216 171 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 171 N C 1.474 177.012 175.510 0.045 0.000 1.017 171 N CA 0.991 54.018 53.050 -0.038 0.000 0.861 171 N CB 0.045 38.477 38.487 -0.091 0.000 0.986 171 N HN 0.065 nan 8.380 nan 0.000 0.428 172 N N 0.766 119.403 118.700 -0.104 0.000 2.094 172 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 172 N C 1.482 177.195 175.510 0.338 0.000 1.023 172 N CA 1.520 54.619 53.050 0.082 0.000 0.857 172 N CB -0.486 37.878 38.487 -0.204 0.000 1.013 172 N HN 0.649 nan 8.380 nan 0.000 0.426 173 I N -2.206 118.491 120.570 0.213 0.000 3.646 173 I HA 0.136 4.306 4.170 -0.000 0.000 0.301 173 I C 1.225 177.455 176.117 0.187 0.000 1.276 173 I CA 0.520 61.965 61.300 0.242 0.000 1.254 173 I CB -0.025 38.073 38.000 0.164 0.000 1.020 173 I HN -0.172 nan 8.210 nan 0.000 0.473 174 K N 0.500 121.020 120.400 0.200 0.000 2.418 174 K HA -0.012 4.308 4.320 -0.000 0.000 0.195 174 K C 0.485 177.111 176.600 0.043 0.000 1.035 174 K CA 0.096 56.463 56.287 0.133 0.000 1.003 174 K CB 0.039 32.639 32.500 0.167 0.000 0.793 174 K HN 0.487 nan 8.250 nan 0.000 0.494 175 W N 2.931 124.108 121.300 -0.205 0.000 2.148 175 W HA -0.038 4.622 4.660 -0.000 0.000 0.347 175 W C -0.163 176.152 176.519 -0.341 0.000 1.288 175 W CA 0.376 57.382 57.345 -0.566 0.000 1.252 175 W CB 0.511 29.601 29.460 -0.617 0.000 1.156 175 W HN 0.125 nan 8.180 nan 0.000 0.580 176 D N 1.577 121.080 120.400 -1.495 0.000 2.583 176 D HA 0.188 4.828 4.640 -0.000 0.000 0.248 176 D C 0.294 175.315 176.300 -2.131 0.000 1.209 176 D CA -0.568 52.481 54.000 -1.585 0.000 0.848 176 D CB 1.124 41.500 40.800 -0.707 0.000 1.431 176 D HN 0.353 nan 8.370 nan 0.000 0.436 177 E N -0.098 119.229 120.200 -1.454 0.000 2.114 177 E HA -0.221 4.128 4.350 -0.000 0.000 0.199 177 E C 1.657 177.963 176.600 -0.489 0.000 1.008 177 E CA 1.882 57.826 56.400 -0.759 0.000 0.810 177 E CB -0.384 29.160 29.700 -0.260 0.000 0.739 177 E HN 0.446 nan 8.360 nan 0.000 0.456 178 S N -0.194 115.236 115.700 -0.449 0.000 2.462 178 S HA -0.226 4.244 4.470 -0.000 0.000 0.243 178 S C 1.265 175.718 174.600 -0.244 0.000 1.003 178 S CA 1.188 59.223 58.200 -0.274 0.000 0.970 178 S CB -0.108 62.950 63.200 -0.237 0.000 0.762 178 S HN 0.305 nan 8.310 nan 0.000 0.510 179 Q N 0.230 119.802 119.800 -0.379 0.000 2.220 179 Q HA 0.387 4.727 4.340 -0.000 0.000 0.205 179 Q C 0.953 176.942 176.000 -0.017 0.000 0.865 179 Q CA 0.088 55.761 55.803 -0.217 0.000 0.960 179 Q CB 0.729 29.256 28.738 -0.353 0.000 1.097 179 Q HN 0.570 nan 8.270 nan 0.000 0.493 180 G N 2.042 110.846 108.800 0.007 0.000 2.681 180 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 180 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 180 G C -0.768 174.299 174.900 0.279 0.000 1.353 180 G CA -0.467 44.724 45.100 0.151 0.000 0.872 180 G HN 0.426 nan 8.290 nan 0.000 0.557 181 D N -0.149 120.407 120.400 0.259 0.000 2.531 181 D HA 0.224 4.864 4.640 -0.000 0.000 0.239 181 D C 1.694 178.045 176.300 0.084 0.000 1.144 181 D CA 0.379 54.517 54.000 0.231 0.000 0.869 181 D CB 0.674 41.642 40.800 0.281 0.000 1.160 181 D HN 0.788 nan 8.370 nan 0.000 0.484 182 L N 5.211 126.159 121.223 -0.458 0.000 1.944 182 L HA -0.236 4.104 4.340 -0.000 0.000 0.218 182 L C 1.554 178.365 176.870 -0.097 0.000 1.075 182 L CA 1.875 56.179 54.840 -0.894 0.000 0.767 182 L CB -1.255 39.962 42.059 -1.402 0.000 0.890 182 L HN 0.543 nan 8.230 nan 0.000 0.434 183 N N 0.027 118.824 118.700 0.162 0.000 2.137 183 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 183 N C 1.814 177.434 175.510 0.184 0.000 1.017 183 N CA 1.746 54.921 53.050 0.209 0.000 0.859 183 N CB -0.242 38.350 38.487 0.175 0.000 1.002 183 N HN 0.569 nan 8.380 nan 0.000 0.428 184 E N -0.600 119.714 120.200 0.191 0.000 2.072 184 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 184 E C 1.732 178.450 176.600 0.197 0.000 0.985 184 E CA 0.623 57.129 56.400 0.176 0.000 0.801 184 E CB -0.203 29.604 29.700 0.179 0.000 0.750 184 E HN 0.439 nan 8.360 nan 0.000 0.452 185 Y N 1.317 121.690 120.300 0.121 0.000 2.114 185 Y HA -0.304 4.245 4.550 -0.000 0.000 0.282 185 Y C 2.051 178.030 175.900 0.133 0.000 1.165 185 Y CA 1.485 59.677 58.100 0.152 0.000 1.148 185 Y CB -0.484 38.126 38.460 0.250 0.000 0.972 185 Y HN -0.177 nan 8.280 nan 0.000 0.504 186 V N 0.649 120.583 119.914 0.033 0.000 2.343 186 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 186 V C 2.724 178.847 176.094 0.048 0.000 1.051 186 V CA 1.892 64.161 62.300 -0.051 0.000 1.036 186 V CB -1.592 30.307 31.823 0.127 0.000 0.654 186 V HN 0.604 nan 8.190 nan 0.000 0.451 187 A N 0.251 123.130 122.820 0.099 0.000 1.969 187 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 187 A C 1.880 179.514 177.584 0.083 0.000 1.169 187 A CA 1.762 53.867 52.037 0.113 0.000 0.635 187 A CB -0.415 18.648 19.000 0.105 0.000 0.810 187 A HN 0.605 nan 8.150 nan 0.000 0.445 188 N N -0.148 118.581 118.700 0.048 0.000 2.254 188 N HA 0.234 4.974 4.740 -0.000 0.000 0.190 188 N C 0.478 175.989 175.510 0.002 0.000 1.107 188 N CA 0.652 53.725 53.050 0.039 0.000 0.869 188 N CB -0.129 38.394 38.487 0.061 0.000 0.983 188 N HN 0.407 nan 8.380 nan 0.000 0.487 189 A N 1.130 123.903 122.820 -0.078 0.000 2.511 189 A HA 0.048 4.368 4.320 -0.000 0.000 0.242 189 A C 0.593 178.181 177.584 0.007 0.000 1.069 189 A CA -0.082 51.881 52.037 -0.123 0.000 0.763 189 A CB -0.100 18.715 19.000 -0.309 0.000 1.001 189 A HN 0.094 nan 8.150 nan 0.000 0.498 190 N N 1.786 120.498 118.700 0.019 0.000 3.050 190 N HA 0.154 4.894 4.740 -0.000 0.000 0.289 190 N C -0.069 175.484 175.510 0.072 0.000 1.209 190 N CA 0.483 53.562 53.050 0.049 0.000 1.154 190 N CB -0.222 38.290 38.487 0.041 0.000 1.444 190 N HN 0.743 nan 8.380 nan 0.000 0.529 191 T N -1.671 112.955 114.554 0.119 0.000 2.925 191 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 191 T C 1.943 176.751 174.700 0.180 0.000 1.021 191 T CA -0.807 61.395 62.100 0.170 0.000 1.042 191 T CB 0.960 70.002 68.868 0.291 0.000 1.037 191 T HN 0.138 nan 8.240 nan 0.000 0.481 192 I N 0.403 121.076 120.570 0.173 0.000 2.145 192 I HA -0.216 3.954 4.170 -0.000 0.000 0.244 192 I C 2.247 178.472 176.117 0.180 0.000 1.075 192 I CA 1.887 63.279 61.300 0.152 0.000 1.332 192 I CB -0.525 37.569 38.000 0.156 0.000 1.033 192 I HN 0.764 nan 8.210 nan 0.000 0.410 193 Y N 2.225 122.603 120.300 0.131 0.000 2.081 193 Y HA -0.342 4.208 4.550 -0.000 0.000 0.280 193 Y C 2.436 178.364 175.900 0.047 0.000 1.163 193 Y CA 2.053 60.220 58.100 0.111 0.000 1.135 193 Y CB -0.331 38.150 38.460 0.034 0.000 0.970 193 Y HN 0.209 nan 8.280 nan 0.000 0.498 194 N N 0.134 118.931 118.700 0.162 0.000 2.289 194 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 194 N C 1.579 177.094 175.510 0.008 0.000 1.016 194 N CA 1.032 54.122 53.050 0.066 0.000 0.872 194 N CB -0.202 38.370 38.487 0.141 0.000 0.973 194 N HN 0.302 nan 8.380 nan 0.000 0.433 195 K N 0.871 121.287 120.400 0.027 0.000 2.097 195 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 195 K C 0.719 177.308 176.600 -0.018 0.000 1.049 195 K CA 0.386 56.680 56.287 0.011 0.000 0.933 195 K CB -0.244 32.273 32.500 0.028 0.000 0.717 195 K HN 0.284 nan 8.250 nan 0.000 0.442 196 I N 3.552 124.093 120.570 -0.049 0.000 2.268 196 I HA -0.043 4.127 4.170 -0.000 0.000 0.298 196 I C 0.581 176.664 176.117 -0.057 0.000 1.185 196 I CA -0.288 60.980 61.300 -0.054 0.000 1.548 196 I CB -0.681 37.262 38.000 -0.096 0.000 1.492 196 I HN 0.049 nan 8.210 nan 0.000 0.711 197 T N -0.668 113.867 114.554 -0.030 0.000 2.813 197 T HA 0.065 4.415 4.350 -0.000 0.000 0.297 197 T C 1.196 175.899 174.700 0.006 0.000 1.036 197 T CA -0.540 61.548 62.100 -0.020 0.000 1.044 197 T CB 1.573 70.434 68.868 -0.011 0.000 0.993 197 T HN 0.597 nan 8.240 nan 0.000 0.535 198 E N 0.854 121.061 120.200 0.012 0.000 2.114 198 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 198 E C 1.608 178.244 176.600 0.060 0.000 1.008 198 E CA 2.209 58.635 56.400 0.043 0.000 0.810 198 E CB -0.285 29.432 29.700 0.029 0.000 0.739 198 E HN 0.878 nan 8.360 nan 0.000 0.456 199 D N -0.101 120.325 120.400 0.043 0.000 2.117 199 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 199 D C 2.009 178.353 176.300 0.074 0.000 0.987 199 D CA 1.382 55.414 54.000 0.054 0.000 0.829 199 D CB -0.654 40.162 40.800 0.027 0.000 0.961 199 D HN 0.249 nan 8.370 nan 0.000 0.460 200 V N 0.708 120.652 119.914 0.050 0.000 2.407 200 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 200 V C 2.593 178.752 176.094 0.108 0.000 1.055 200 V CA 1.015 63.356 62.300 0.068 0.000 1.049 200 V CB -0.335 31.505 31.823 0.028 0.000 0.662 200 V HN 0.233 nan 8.190 nan 0.000 0.455 201 I N -0.187 120.421 120.570 0.063 0.000 2.286 201 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 201 I C 2.339 178.417 176.117 -0.066 0.000 1.104 201 I CA 1.501 62.803 61.300 0.004 0.000 1.397 201 I CB -1.027 36.973 38.000 -0.001 0.000 1.072 201 I HN 0.356 nan 8.210 nan 0.000 0.417 202 D N 0.009 120.414 120.400 0.008 0.000 2.123 202 D HA -0.256 4.384 4.640 -0.000 0.000 0.196 202 D C 2.055 178.362 176.300 0.011 0.000 0.992 202 D CA 1.291 55.290 54.000 -0.001 0.000 0.833 202 D CB -0.226 40.627 40.800 0.089 0.000 0.954 202 D HN 0.347 nan 8.370 nan 0.000 0.455 203 Y N 1.689 121.967 120.300 -0.035 0.000 2.224 203 Y HA -0.218 4.332 4.550 -0.000 0.000 0.289 203 Y C 2.337 178.215 175.900 -0.036 0.000 1.146 203 Y CA 1.708 59.792 58.100 -0.028 0.000 1.182 203 Y CB -0.350 38.100 38.460 -0.016 0.000 0.983 203 Y HN -0.124 nan 8.280 nan 0.000 0.524 204 T N 1.751 116.307 114.554 0.003 0.000 2.643 204 T HA -0.193 4.157 4.350 -0.000 0.000 0.264 204 T C 1.958 176.571 174.700 -0.145 0.000 1.045 204 T CA 2.325 64.396 62.100 -0.048 0.000 1.155 204 T CB -0.636 68.286 68.868 0.090 0.000 0.863 204 T HN 0.598 nan 8.240 nan 0.000 0.420 205 I N -1.043 119.410 120.570 -0.196 0.000 2.353 205 I HA 0.070 4.240 4.170 -0.000 0.000 0.248 205 I C 1.382 177.383 176.117 -0.193 0.000 1.119 205 I CA 0.684 61.839 61.300 -0.242 0.000 1.417 205 I CB -0.319 37.385 38.000 -0.493 0.000 1.078 205 I HN 0.088 nan 8.210 nan 0.000 0.421 206 K N 1.243 121.534 120.400 -0.182 0.000 1.791 206 K HA -0.298 4.022 4.320 -0.000 0.000 0.140 206 K C 0.728 177.289 176.600 -0.064 0.000 1.312 206 K CA 2.301 58.510 56.287 -0.131 0.000 0.382 206 K CB -1.314 31.078 32.500 -0.179 0.000 0.635 206 K HN 0.769 nan 8.250 nan 0.000 0.838 207 D N -0.184 120.137 120.400 -0.132 0.000 2.363 207 D HA 0.166 4.806 4.640 -0.000 0.000 0.214 207 D C 0.840 176.885 176.300 -0.425 0.000 1.093 207 D CA 0.726 54.559 54.000 -0.278 0.000 0.837 207 D CB -0.106 40.552 40.800 -0.237 0.000 0.948 207 D HN 0.511 nan 8.370 nan 0.000 0.507 208 G N 0.814 109.476 108.800 -0.230 0.000 3.455 208 G HA2 0.289 4.249 3.960 -0.000 0.000 0.250 208 G HA3 0.289 4.249 3.960 -0.000 0.000 0.250 208 G C -0.488 174.361 174.900 -0.086 0.000 1.071 208 G CA -0.370 44.632 45.100 -0.164 0.000 1.812 208 G HN 0.354 nan 8.290 nan 0.000 0.643 209 Y N -2.186 118.071 120.300 -0.072 0.000 2.630 209 Y HA 0.791 5.341 4.550 -0.000 0.000 0.337 209 Y C -0.213 175.675 175.900 -0.019 0.000 1.051 209 Y CA -2.302 55.768 58.100 -0.049 0.000 1.121 209 Y CB 1.312 39.705 38.460 -0.111 0.000 1.299 209 Y HN 0.107 nan 8.280 nan 0.000 0.498 210 E N 0.602 120.950 120.200 0.247 0.000 2.244 210 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 210 E C -1.536 174.891 176.600 -0.289 0.000 0.914 210 E CA -1.109 55.335 56.400 0.074 0.000 0.794 210 E CB 2.921 32.763 29.700 0.236 0.000 1.210 210 E HN 0.709 nan 8.360 nan 0.000 0.414 211 E N 1.390 121.489 120.200 -0.167 0.000 2.340 211 E HA 0.262 4.612 4.350 -0.000 0.000 0.273 211 E C -1.486 175.106 176.600 -0.012 0.000 0.891 211 E CA -0.577 55.649 56.400 -0.290 0.000 0.757 211 E CB 1.639 31.261 29.700 -0.130 0.000 1.231 211 E HN 0.333 nan 8.360 nan 0.000 0.439 212 D N 1.796 122.286 120.400 0.150 0.000 2.523 212 D HA 0.267 4.907 4.640 -0.000 0.000 0.236 212 D C -0.963 175.515 176.300 0.297 0.000 1.094 212 D CA -0.528 53.605 54.000 0.222 0.000 0.942 212 D CB 1.775 42.702 40.800 0.211 0.000 1.447 212 D HN 0.386 nan 8.370 nan 0.000 0.479 213 E N 0.177 120.464 120.200 0.146 0.000 2.231 213 E HA 0.342 4.692 4.350 -0.000 0.000 0.277 213 E C -0.982 175.689 176.600 0.118 0.000 0.999 213 E CA -0.492 56.031 56.400 0.204 0.000 0.827 213 E CB 1.255 31.029 29.700 0.124 0.000 1.101 213 E HN 0.249 nan 8.360 nan 0.000 0.393 214 Y N 1.893 122.300 120.300 0.179 0.000 2.326 214 Y HA 0.238 4.788 4.550 -0.000 0.000 0.329 214 Y C 0.117 176.097 175.900 0.133 0.000 0.973 214 Y CA -1.025 57.177 58.100 0.171 0.000 1.162 214 Y CB 1.057 39.635 38.460 0.197 0.000 1.147 214 Y HN 0.380 nan 8.280 nan 0.000 0.456 215 N N 2.159 120.984 118.700 0.208 0.000 2.483 215 N HA 0.219 4.959 4.740 -0.000 0.000 0.269 215 N C -0.561 175.058 175.510 0.183 0.000 1.209 215 N CA -0.622 52.538 53.050 0.183 0.000 0.969 215 N CB 0.938 39.515 38.487 0.150 0.000 1.173 215 N HN 0.441 nan 8.380 nan 0.000 0.475 216 L N 0.736 122.055 121.223 0.159 0.000 2.543 216 L HA 0.080 4.420 4.340 -0.000 0.000 0.285 216 L C 1.696 178.654 176.870 0.147 0.000 1.236 216 L CA 1.202 56.105 54.840 0.104 0.000 0.871 216 L CB -0.605 41.473 42.059 0.031 0.000 1.121 216 L HN 0.898 nan 8.230 nan 0.000 0.501 217 G N 0.883 109.769 108.800 0.144 0.000 2.143 217 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 217 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 217 G C 0.044 175.082 174.900 0.230 0.000 0.981 217 G CA -0.009 45.240 45.100 0.249 0.000 0.665 217 G HN 0.573 nan 8.290 nan 0.000 0.528 218 D N 0.567 121.100 120.400 0.222 0.000 2.181 218 D HA 0.765 5.405 4.640 -0.000 0.000 0.248 218 D C 0.377 176.883 176.300 0.343 0.000 1.020 218 D CA 0.804 54.956 54.000 0.254 0.000 0.891 218 D CB 1.743 42.706 40.800 0.272 0.000 1.187 218 D HN 0.768 nan 8.370 nan 0.000 0.443 219 A N 1.142 124.186 122.820 0.372 0.000 2.515 219 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 219 A C -1.676 176.303 177.584 0.659 0.000 1.094 219 A CA -0.707 51.574 52.037 0.408 0.000 0.718 219 A CB 1.411 20.581 19.000 0.284 0.000 1.307 219 A HN 0.382 nan 8.150 nan 0.000 0.408 220 F N 1.351 121.626 119.950 0.540 0.000 2.426 220 F HA 0.662 5.189 4.527 -0.000 0.000 0.348 220 F C -1.181 174.948 175.800 0.550 0.000 1.124 220 F CA -1.521 56.805 58.000 0.542 0.000 1.008 220 F CB 1.007 40.276 39.000 0.449 0.000 1.139 220 F HN 0.453 nan 8.300 nan 0.000 0.452 221 F N 8.963 128.761 119.950 -0.254 0.000 2.415 221 F HA 0.636 5.163 4.527 -0.000 0.000 0.348 221 F C -1.581 174.028 175.800 -0.319 0.000 1.119 221 F CA -1.119 56.755 58.000 -0.210 0.000 1.069 221 F CB 0.723 39.668 39.000 -0.090 0.000 1.124 221 F HN 0.332 nan 8.300 nan 0.000 0.472 222 F N 4.358 123.617 119.950 -1.152 0.000 2.615 222 F HA 0.454 4.981 4.527 -0.000 0.000 0.312 222 F C -1.126 174.268 175.800 -0.678 0.000 1.119 222 F CA -1.605 55.949 58.000 -0.744 0.000 0.979 222 F CB 0.125 38.766 39.000 -0.599 0.000 1.266 222 F HN 0.473 nan 8.300 nan 0.000 0.444 223 N N 1.774 120.294 118.700 -0.299 0.000 2.347 223 N HA 0.162 4.902 4.740 -0.000 0.000 0.253 223 N C 0.463 175.686 175.510 -0.480 0.000 1.274 223 N CA -0.294 52.471 53.050 -0.474 0.000 0.941 223 N CB 0.700 39.083 38.487 -0.174 0.000 1.200 223 N HN 0.892 nan 8.380 nan 0.000 0.514 224 K N -1.359 118.522 120.400 -0.864 0.000 2.555 224 K HA -0.065 4.255 4.320 -0.000 0.000 0.193 224 K C -0.023 176.459 176.600 -0.196 0.000 1.032 224 K CA 0.934 56.802 56.287 -0.699 0.000 1.004 224 K CB -0.348 31.402 32.500 -1.251 0.000 0.804 224 K HN 0.497 nan 8.250 nan 0.000 0.496 225 Y N 0.787 121.122 120.300 0.060 0.000 2.457 225 Y HA 0.199 4.749 4.550 -0.000 0.000 0.263 225 Y C 0.328 176.416 175.900 0.315 0.000 1.164 225 Y CA -1.125 57.105 58.100 0.217 0.000 1.274 225 Y CB 0.335 38.873 38.460 0.130 0.000 1.097 225 Y HN -0.201 nan 8.280 nan 0.000 0.523 226 V N 2.895 123.062 119.914 0.422 0.000 2.405 226 V HA 0.033 4.153 4.120 -0.000 0.000 0.264 226 V C 0.116 176.480 176.094 0.450 0.000 1.048 226 V CA -0.792 61.780 62.300 0.453 0.000 0.966 226 V CB 0.471 32.559 31.823 0.441 0.000 1.015 226 V HN 0.125 nan 8.190 nan 0.000 0.477 227 L N 8.218 129.674 121.223 0.388 0.000 2.455 227 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 227 L C 0.180 177.206 176.870 0.261 0.000 1.174 227 L CA 0.967 55.912 54.840 0.174 0.000 0.869 227 L CB -0.045 41.863 42.059 -0.250 0.000 1.130 227 L HN 0.890 nan 8.230 nan 0.000 0.474 228 H N 3.370 122.436 119.070 -0.008 0.000 2.948 228 H HA 0.557 5.113 4.556 -0.000 0.000 0.315 228 H C -1.820 173.222 175.328 -0.476 0.000 1.360 228 H CA -1.043 54.931 56.048 -0.124 0.000 1.125 228 H CB 1.488 31.038 29.762 -0.354 0.000 1.844 228 H HN 0.695 nan 8.280 nan 0.000 0.529 229 Q N 0.906 120.303 119.800 -0.672 0.000 2.527 229 Q HA 0.407 4.747 4.340 -0.000 0.000 0.280 229 Q C -1.589 174.032 176.000 -0.632 0.000 0.977 229 Q CA -0.615 54.709 55.803 -0.797 0.000 0.837 229 Q CB 2.400 30.273 28.738 -1.442 0.000 1.454 229 Q HN 0.902 nan 8.270 nan 0.000 0.387 230 S N 0.651 116.071 115.700 -0.467 0.000 2.508 230 S HA 0.688 5.158 4.470 -0.000 0.000 0.284 230 S C -0.259 174.136 174.600 -0.342 0.000 1.192 230 S CA -0.618 57.344 58.200 -0.398 0.000 1.070 230 S CB 1.432 64.479 63.200 -0.255 0.000 1.004 230 S HN 0.390 nan 8.310 nan 0.000 0.493 231 V N 3.920 123.651 119.914 -0.305 0.000 2.567 231 V HA 0.433 4.553 4.120 -0.000 0.000 0.289 231 V C -2.158 173.882 176.094 -0.090 0.000 1.049 231 V CA -1.953 60.216 62.300 -0.218 0.000 0.969 231 V CB 0.778 32.479 31.823 -0.203 0.000 0.995 231 V HN 0.764 nan 8.190 nan 0.000 0.471 232 P HA 0.278 nan 4.420 nan 0.000 0.274 232 P C -0.866 176.457 177.300 0.039 0.000 1.237 232 P CA -0.481 62.626 63.100 0.010 0.000 0.793 232 P CB 0.611 32.306 31.700 -0.008 0.000 0.977 233 L N 1.962 123.228 121.223 0.071 0.000 2.309 233 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 233 L C -0.255 176.669 176.870 0.091 0.000 1.036 233 L CA -0.500 54.396 54.840 0.094 0.000 0.806 233 L CB 0.593 42.712 42.059 0.100 0.000 1.220 233 L HN 0.123 nan 8.230 nan 0.000 0.429 234 K N 5.359 125.841 120.400 0.136 0.000 2.218 234 K HA 0.309 4.629 4.320 -0.000 0.000 0.276 234 K C -1.910 174.742 176.600 0.086 0.000 1.022 234 K CA -1.849 54.532 56.287 0.157 0.000 0.946 234 K CB 0.623 33.316 32.500 0.321 0.000 1.000 234 K HN 0.397 nan 8.250 nan 0.000 0.468 235 P HA -0.194 nan 4.420 nan 0.000 0.216 235 P C 1.273 178.534 177.300 -0.067 0.000 1.150 235 P CA 1.430 64.532 63.100 0.003 0.000 0.843 235 P CB 0.147 31.858 31.700 0.017 0.000 0.787 236 G N 0.373 109.119 108.800 -0.090 0.000 2.875 236 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 236 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 236 G C 0.338 175.064 174.900 -0.290 0.000 1.293 236 G CA 1.654 46.639 45.100 -0.192 0.000 0.789 236 G HN 0.380 nan 8.290 nan 0.000 0.677 237 L N -3.475 117.427 121.223 -0.534 0.000 2.333 237 L HA 0.899 5.239 4.340 -0.000 0.000 0.263 237 L C -0.344 176.291 176.870 -0.392 0.000 1.014 237 L CA -1.410 53.128 54.840 -0.503 0.000 0.820 237 L CB 1.659 43.234 42.059 -0.806 0.000 1.352 237 L HN 0.271 nan 8.230 nan 0.000 0.421 238 H N -0.687 118.323 119.070 -0.099 0.000 3.330 238 H HA 0.529 5.085 4.556 -0.000 0.000 0.229 238 H C 0.512 175.809 175.328 -0.051 0.000 1.635 238 H CA -0.405 55.604 56.048 -0.066 0.000 1.676 238 H CB 0.519 30.258 29.762 -0.037 0.000 1.440 238 H HN 0.576 nan 8.280 nan 0.000 0.967 239 K N -0.287 120.187 120.400 0.124 0.000 1.984 239 K HA 0.034 4.354 4.320 -0.000 0.000 0.209 239 K C -0.042 176.574 176.600 0.028 0.000 1.046 239 K CA 1.233 57.547 56.287 0.044 0.000 0.934 239 K CB -0.007 32.508 32.500 0.025 0.000 0.717 239 K HN 0.220 nan 8.250 nan 0.000 0.438 240 L N 0.153 121.392 121.223 0.025 0.000 2.303 240 L HA 0.408 4.748 4.340 -0.000 0.000 0.256 240 L C -0.496 176.384 176.870 0.016 0.000 1.034 240 L CA -1.336 53.502 54.840 -0.004 0.000 0.832 240 L CB 1.815 43.843 42.059 -0.051 0.000 1.403 240 L HN 0.059 nan 8.230 nan 0.000 0.419 241 R N 0.841 121.355 120.500 0.023 0.000 2.215 241 R HA 0.593 4.933 4.340 -0.000 0.000 0.336 241 R C -1.078 175.246 176.300 0.040 0.000 0.996 241 R CA -0.696 55.442 56.100 0.064 0.000 0.847 241 R CB 0.780 31.167 30.300 0.145 0.000 1.127 241 R HN 0.577 nan 8.270 nan 0.000 0.465 242 R N 2.231 122.717 120.500 -0.023 0.000 2.460 242 R HA 0.695 5.035 4.340 -0.000 0.000 0.303 242 R C -0.938 175.305 176.300 -0.094 0.000 0.968 242 R CA -0.738 55.312 56.100 -0.084 0.000 0.889 242 R CB 2.217 32.419 30.300 -0.162 0.000 1.123 242 R HN 0.795 nan 8.270 nan 0.000 0.455 243 A N 2.765 125.531 122.820 -0.090 0.000 2.574 243 A HA 0.573 4.893 4.320 -0.000 0.000 0.297 243 A C -1.514 175.936 177.584 -0.223 0.000 1.062 243 A CA -0.705 51.220 52.037 -0.186 0.000 0.686 243 A CB 0.935 19.855 19.000 -0.133 0.000 1.285 243 A HN 0.545 nan 8.150 nan 0.000 0.403 244 F N 0.925 120.746 119.950 -0.216 0.000 2.384 244 F HA 0.527 5.054 4.527 -0.000 0.000 0.338 244 F C 0.324 176.090 175.800 -0.058 0.000 1.103 244 F CA 0.118 58.010 58.000 -0.180 0.000 1.157 244 F CB 1.911 40.760 39.000 -0.252 0.000 1.167 244 F HN 0.280 nan 8.300 nan 0.000 0.529 245 V N 5.597 125.639 119.914 0.214 0.000 2.444 245 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 245 V C -0.293 175.900 176.094 0.165 0.000 1.022 245 V CA -0.730 61.706 62.300 0.227 0.000 0.850 245 V CB 1.572 33.538 31.823 0.238 0.000 0.992 245 V HN 0.479 nan 8.190 nan 0.000 0.426 246 I N 4.998 125.652 120.570 0.139 0.000 2.355 246 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 246 I C 0.257 176.433 176.117 0.097 0.000 0.999 246 I CA -0.476 60.881 61.300 0.095 0.000 1.163 246 I CB 1.503 39.546 38.000 0.072 0.000 1.316 246 I HN 0.488 nan 8.210 nan 0.000 0.454 247 R N 6.065 126.630 120.500 0.108 0.000 2.298 247 R HA 0.613 4.953 4.340 -0.000 0.000 0.310 247 R C -1.042 175.379 176.300 0.202 0.000 1.068 247 R CA -0.218 55.964 56.100 0.137 0.000 0.957 247 R CB 0.605 30.922 30.300 0.029 0.000 1.003 247 R HN 0.442 nan 8.270 nan 0.000 0.454 248 L N 2.529 123.904 121.223 0.252 0.000 2.279 248 L HA 0.726 5.066 4.340 -0.000 0.000 0.262 248 L C -0.189 176.852 176.870 0.285 0.000 1.019 248 L CA -0.889 54.101 54.840 0.250 0.000 0.823 248 L CB 1.709 43.913 42.059 0.242 0.000 1.358 248 L HN 0.420 nan 8.230 nan 0.000 0.432 249 V N -3.451 116.632 119.914 0.282 0.000 3.076 249 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 249 V C -1.484 174.819 176.094 0.348 0.000 1.346 249 V CA -0.748 61.726 62.300 0.289 0.000 1.056 249 V CB 1.812 33.792 31.823 0.261 0.000 1.093 249 V HN 0.730 nan 8.190 nan 0.000 0.468 250 D N -1.792 118.818 120.400 0.349 0.000 2.326 250 D HA 0.372 5.012 4.640 -0.000 0.000 0.251 250 D C 0.478 176.898 176.300 0.201 0.000 1.023 250 D CA -0.474 53.672 54.000 0.244 0.000 0.966 250 D CB 1.466 42.375 40.800 0.182 0.000 1.156 250 D HN 0.651 nan 8.370 nan 0.000 0.494 251 Y N 0.547 120.868 120.300 0.034 0.000 2.315 251 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 251 Y C 0.697 176.570 175.900 -0.045 0.000 1.154 251 Y CA 1.698 59.791 58.100 -0.011 0.000 1.229 251 Y CB 0.291 38.718 38.460 -0.055 0.000 0.980 251 Y HN 0.407 nan 8.280 nan 0.000 0.540 252 D N -0.914 119.503 120.400 0.028 0.000 2.402 252 D HA 0.077 4.717 4.640 -0.000 0.000 0.216 252 D C 0.042 176.487 176.300 0.241 0.000 1.128 252 D CA 0.161 54.164 54.000 0.004 0.000 0.833 252 D CB 0.097 40.940 40.800 0.073 0.000 0.971 252 D HN 0.077 nan 8.370 nan 0.000 0.503 253 T N 1.457 116.125 114.554 0.190 0.000 2.888 253 T HA 0.189 4.539 4.350 -0.000 0.000 0.301 253 T C 0.743 175.562 174.700 0.199 0.000 1.001 253 T CA 0.150 62.361 62.100 0.185 0.000 1.147 253 T CB 1.128 70.095 68.868 0.165 0.000 0.931 253 T HN -0.062 nan 8.240 nan 0.000 0.541 254 R N 1.615 122.192 120.500 0.128 0.000 2.758 254 R HA 0.625 4.965 4.340 -0.000 0.000 0.265 254 R C -0.355 175.978 176.300 0.055 0.000 1.016 254 R CA -0.851 55.285 56.100 0.060 0.000 1.040 254 R CB 1.076 31.348 30.300 -0.047 0.000 1.152 254 R HN 0.372 nan 8.270 nan 0.000 0.503 255 V N 0.886 120.833 119.914 0.055 0.000 3.003 255 V HA 0.033 4.152 4.120 -0.000 0.000 0.305 255 V C -0.003 176.120 176.094 0.048 0.000 1.078 255 V CA -0.059 62.294 62.300 0.088 0.000 1.083 255 V CB 1.247 33.127 31.823 0.095 0.000 1.039 255 V HN 0.658 nan 8.190 nan 0.000 0.481 256 D N 1.897 122.336 120.400 0.066 0.000 2.454 256 D HA 0.219 4.859 4.640 -0.000 0.000 0.225 256 D C 0.860 177.191 176.300 0.051 0.000 1.081 256 D CA -0.236 53.790 54.000 0.043 0.000 0.864 256 D CB 1.267 42.088 40.800 0.036 0.000 1.040 256 D HN 0.623 nan 8.370 nan 0.000 0.517 257 E N 2.082 122.302 120.200 0.033 0.000 2.106 257 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 257 E C 1.138 177.751 176.600 0.023 0.000 0.984 257 E CA 0.834 57.255 56.400 0.036 0.000 0.806 257 E CB 0.464 30.178 29.700 0.023 0.000 0.750 257 E HN 0.620 nan 8.360 nan 0.000 0.458 258 E N 0.698 120.899 120.200 0.001 0.000 2.051 258 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 258 E C 2.184 178.747 176.600 -0.062 0.000 0.991 258 E CA 0.669 57.055 56.400 -0.023 0.000 0.799 258 E CB -0.098 29.585 29.700 -0.028 0.000 0.748 258 E HN 0.079 nan 8.360 nan 0.000 0.449 259 R N 0.952 121.408 120.500 -0.073 0.000 2.091 259 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 259 R C 2.393 178.596 176.300 -0.161 0.000 1.136 259 R CA 1.032 57.021 56.100 -0.185 0.000 0.959 259 R CB -0.167 30.059 30.300 -0.123 0.000 0.856 259 R HN 0.159 nan 8.270 nan 0.000 0.437 260 L N -0.533 120.714 121.223 0.040 0.000 2.083 260 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 260 L C 2.534 179.470 176.870 0.110 0.000 1.083 260 L CA 1.351 56.287 54.840 0.160 0.000 0.752 260 L CB -0.895 41.262 42.059 0.164 0.000 0.899 260 L HN 0.464 nan 8.230 nan 0.000 0.433 261 G N 0.571 109.396 108.800 0.040 0.000 2.446 261 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 261 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 261 G C 1.642 176.555 174.900 0.022 0.000 1.168 261 G CA 0.606 45.728 45.100 0.036 0.000 0.771 261 G HN 0.220 nan 8.290 nan 0.000 0.551 262 L N -0.715 120.459 121.223 -0.081 0.000 2.012 262 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 262 L C 2.772 179.624 176.870 -0.031 0.000 1.073 262 L CA 1.044 55.802 54.840 -0.136 0.000 0.748 262 L CB -0.572 41.277 42.059 -0.350 0.000 0.891 262 L HN 0.098 nan 8.230 nan 0.000 0.431 263 F N 0.276 120.237 119.950 0.018 0.000 2.095 263 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 263 F C 2.842 178.788 175.800 0.242 0.000 1.104 263 F CA 1.410 59.450 58.000 0.068 0.000 1.232 263 F CB -1.142 37.785 39.000 -0.122 0.000 0.987 263 F HN -0.026 nan 8.300 nan 0.000 0.475 264 S N -0.190 115.718 115.700 0.347 0.000 2.365 264 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 264 S C 2.039 176.774 174.600 0.225 0.000 1.039 264 S CA 1.839 60.190 58.200 0.253 0.000 1.033 264 S CB -0.395 62.906 63.200 0.167 0.000 0.887 264 S HN 0.201 nan 8.310 nan 0.000 0.447 265 K N 0.768 121.286 120.400 0.198 0.000 2.097 265 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 265 K C 1.815 178.548 176.600 0.221 0.000 1.049 265 K CA 1.282 57.669 56.287 0.167 0.000 0.933 265 K CB -0.691 31.883 32.500 0.124 0.000 0.717 265 K HN 0.456 nan 8.250 nan 0.000 0.442 266 Y N 0.349 120.757 120.300 0.181 0.000 2.314 266 Y HA -0.019 4.531 4.550 -0.000 0.000 0.293 266 Y C 2.034 178.077 175.900 0.238 0.000 1.129 266 Y CA 1.585 59.815 58.100 0.217 0.000 1.201 266 Y CB -0.228 38.397 38.460 0.275 0.000 0.999 266 Y HN 0.079 nan 8.280 nan 0.000 0.541 267 S N 0.014 115.890 115.700 0.293 0.000 2.402 267 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 267 S C 1.808 176.448 174.600 0.066 0.000 1.021 267 S CA 1.383 59.665 58.200 0.136 0.000 0.974 267 S CB -0.190 63.120 63.200 0.183 0.000 0.800 267 S HN 0.588 nan 8.310 nan 0.000 0.484 268 Q N 0.666 120.517 119.800 0.085 0.000 2.020 268 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 268 Q C 2.196 178.223 176.000 0.044 0.000 0.982 268 Q CA 1.239 57.082 55.803 0.067 0.000 0.838 268 Q CB -0.367 28.416 28.738 0.076 0.000 0.899 268 Q HN 0.456 nan 8.270 nan 0.000 0.423 269 L N 0.006 121.237 121.223 0.015 0.000 2.042 269 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 269 L C 2.692 179.490 176.870 -0.119 0.000 1.076 269 L CA 1.312 56.152 54.840 -0.001 0.000 0.749 269 L CB -0.805 41.249 42.059 -0.009 0.000 0.893 269 L HN 0.440 nan 8.230 nan 0.000 0.432 270 H N 0.387 119.264 119.070 -0.322 0.000 2.326 270 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 270 H C 2.411 177.720 175.328 -0.032 0.000 1.081 270 H CA 2.013 57.914 56.048 -0.246 0.000 1.334 270 H CB 0.253 29.826 29.762 -0.314 0.000 1.385 270 H HN 0.402 nan 8.280 nan 0.000 0.504 271 S N 0.554 116.346 115.700 0.153 0.000 2.387 271 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 271 S C 2.262 176.894 174.600 0.052 0.000 1.026 271 S CA 0.825 59.100 58.200 0.125 0.000 0.972 271 S CB -0.351 62.907 63.200 0.097 0.000 0.814 271 S HN 0.368 nan 8.310 nan 0.000 0.477 272 R N -0.311 120.219 120.500 0.050 0.000 2.159 272 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 272 R C 2.048 178.379 176.300 0.053 0.000 1.131 272 R CA 1.496 57.629 56.100 0.055 0.000 0.982 272 R CB -0.289 30.061 30.300 0.084 0.000 0.868 272 R HN 0.638 nan 8.270 nan 0.000 0.453 273 Y N -1.231 118.970 120.300 -0.164 0.000 2.422 273 Y HA 0.037 4.587 4.550 -0.000 0.000 0.291 273 Y C 0.823 176.485 175.900 -0.397 0.000 1.144 273 Y CA 0.641 58.564 58.100 -0.295 0.000 1.208 273 Y CB 0.172 38.359 38.460 -0.455 0.000 1.195 273 Y HN -0.051 nan 8.280 nan 0.000 0.535 274 Y N 1.351 121.522 120.300 -0.216 0.000 2.466 274 Y HA 0.195 4.744 4.550 -0.000 0.000 0.272 274 Y C 0.575 176.380 175.900 -0.158 0.000 1.169 274 Y CA -0.265 57.669 58.100 -0.277 0.000 1.285 274 Y CB -0.018 38.233 38.460 -0.348 0.000 1.078 274 Y HN -0.047 nan 8.280 nan 0.000 0.523 275 K N 0.234 120.636 120.400 0.002 0.000 3.088 275 K HA -0.227 4.093 4.320 -0.000 0.000 0.273 275 K C 0.163 176.797 176.600 0.058 0.000 1.111 275 K CA 1.186 57.484 56.287 0.018 0.000 0.803 275 K CB -1.963 30.530 32.500 -0.013 0.000 1.226 275 K HN 0.419 nan 8.250 nan 0.000 0.485 276 T N -0.881 113.746 114.554 0.121 0.000 2.787 276 T HA 0.711 5.061 4.350 -0.000 0.000 0.297 276 T C -1.082 173.762 174.700 0.241 0.000 1.221 276 T CA -0.810 61.373 62.100 0.139 0.000 1.006 276 T CB 1.424 70.366 68.868 0.123 0.000 1.328 276 T HN 0.122 nan 8.240 nan 0.000 0.509 277 L N 2.530 123.807 121.223 0.090 0.000 2.331 277 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 277 L C -2.154 174.479 176.870 -0.394 0.000 1.022 277 L CA -2.365 52.425 54.840 -0.084 0.000 0.812 277 L CB 1.877 43.873 42.059 -0.105 0.000 1.257 277 L HN 0.511 nan 8.230 nan 0.000 0.435 278 P HA 0.059 nan 4.420 nan 0.000 0.267 278 P C 0.089 177.013 177.300 -0.626 0.000 1.200 278 P CA -0.081 62.441 63.100 -0.963 0.000 0.772 278 P CB 0.479 31.458 31.700 -1.202 0.000 0.855 279 R N 1.538 121.806 120.500 -0.387 0.000 2.328 279 R HA -0.114 4.226 4.340 -0.000 0.000 0.207 279 R C 1.549 177.751 176.300 -0.163 0.000 1.056 279 R CA 1.068 57.042 56.100 -0.210 0.000 1.016 279 R CB -0.516 29.726 30.300 -0.097 0.000 0.872 279 R HN 0.670 nan 8.270 nan 0.000 0.471 280 Y N -0.778 119.453 120.300 -0.115 0.000 2.561 280 Y HA 0.129 4.678 4.550 -0.000 0.000 0.291 280 Y C 1.048 176.848 175.900 -0.166 0.000 1.141 280 Y CA -0.281 57.721 58.100 -0.164 0.000 1.303 280 Y CB -0.667 37.634 38.460 -0.266 0.000 1.015 280 Y HN -0.114 nan 8.280 nan 0.000 0.547 281 N N 1.471 120.098 118.700 -0.120 0.000 2.571 281 N HA -0.102 4.637 4.740 -0.000 0.000 0.189 281 N C 1.171 176.654 175.510 -0.045 0.000 1.154 281 N CA 0.628 53.648 53.050 -0.049 0.000 0.907 281 N CB -0.008 38.415 38.487 -0.106 0.000 0.977 281 N HN 0.569 nan 8.380 nan 0.000 0.449 282 K N 0.600 120.972 120.400 -0.046 0.000 2.367 282 K HA -0.005 4.315 4.320 -0.000 0.000 0.194 282 K C -0.211 176.361 176.600 -0.046 0.000 1.027 282 K CA -0.128 56.136 56.287 -0.038 0.000 1.075 282 K CB 0.366 32.845 32.500 -0.034 0.000 0.845 282 K HN -0.102 nan 8.250 nan 0.000 0.529 283 D N 0.753 121.119 120.400 -0.057 0.000 2.352 283 D HA 0.003 4.643 4.640 -0.000 0.000 0.245 283 D C 0.785 176.986 176.300 -0.165 0.000 1.224 283 D CA -0.021 53.907 54.000 -0.119 0.000 0.879 283 D CB 1.318 42.050 40.800 -0.113 0.000 1.057 283 D HN 0.149 nan 8.370 nan 0.000 0.491 284 S N 2.036 117.601 115.700 -0.224 0.000 2.402 284 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 284 S C 1.996 176.453 174.600 -0.238 0.000 1.021 284 S CA 0.546 58.632 58.200 -0.190 0.000 0.974 284 S CB -0.254 62.862 63.200 -0.140 0.000 0.800 284 S HN 0.350 nan 8.310 nan 0.000 0.484 285 V N 1.941 121.618 119.914 -0.395 0.000 2.358 285 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 285 V C 2.425 178.297 176.094 -0.371 0.000 1.047 285 V CA 1.521 63.544 62.300 -0.462 0.000 1.035 285 V CB -0.944 30.421 31.823 -0.763 0.000 0.658 285 V HN 0.438 nan 8.190 nan 0.000 0.452 286 L N 0.033 121.098 121.223 -0.264 0.000 2.046 286 L HA -0.028 4.311 4.340 -0.000 0.000 0.208 286 L C 1.379 178.213 176.870 -0.060 0.000 1.077 286 L CA 1.526 56.298 54.840 -0.113 0.000 0.747 286 L CB -0.372 41.618 42.059 -0.115 0.000 0.896 286 L HN 0.101 nan 8.230 nan 0.000 0.432 290 S N 0.632 116.370 115.700 0.063 0.000 2.356 290 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 290 S C 1.900 176.538 174.600 0.064 0.000 1.032 290 S CA 2.144 60.393 58.200 0.082 0.000 1.005 290 S CB -0.225 63.031 63.200 0.093 0.000 0.867 290 S HN 0.521 nan 8.310 nan 0.000 0.449 291 R N 1.248 121.776 120.500 0.046 0.000 2.083 291 R HA -0.055 4.285 4.340 -0.000 0.000 0.237 291 R C 2.657 178.981 176.300 0.041 0.000 1.137 291 R CA 1.336 57.460 56.100 0.039 0.000 0.951 291 R CB -0.657 29.658 30.300 0.024 0.000 0.851 291 R HN 0.412 nan 8.270 nan 0.000 0.434 292 A N 0.815 123.661 122.820 0.044 0.000 1.917 292 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 292 A C 2.409 180.022 177.584 0.049 0.000 1.182 292 A CA 1.693 53.759 52.037 0.048 0.000 0.633 292 A CB -0.671 18.363 19.000 0.057 0.000 0.819 292 A HN 0.137 nan 8.150 nan 0.000 0.448 293 V N -0.183 119.764 119.914 0.055 0.000 2.261 293 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 293 V C 2.746 178.868 176.094 0.047 0.000 1.047 293 V CA 2.363 64.695 62.300 0.054 0.000 1.015 293 V CB -0.801 31.062 31.823 0.067 0.000 0.642 293 V HN 0.775 nan 8.190 nan 0.000 0.446 294 Q N 0.289 120.119 119.800 0.050 0.000 2.061 294 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 294 Q C 2.291 178.313 176.000 0.037 0.000 0.984 294 Q CA 2.146 57.976 55.803 0.045 0.000 0.846 294 Q CB -0.220 28.547 28.738 0.048 0.000 0.902 294 Q HN 0.602 nan 8.270 nan 0.000 0.421 295 K N -0.323 120.099 120.400 0.036 0.000 2.585 295 K HA -0.045 4.275 4.320 -0.000 0.000 0.194 295 K C -0.270 176.347 176.600 0.030 0.000 1.037 295 K CA 0.704 57.010 56.287 0.031 0.000 0.964 295 K CB -0.311 32.207 32.500 0.031 0.000 0.787 295 K HN 0.399 nan 8.250 nan 0.000 0.488 296 G N 0.778 109.597 108.800 0.031 0.000 3.190 296 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 296 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 296 G C -1.105 173.812 174.900 0.028 0.000 1.033 296 G CA -0.725 44.391 45.100 0.027 0.000 0.797 296 G HN 0.141 nan 8.290 nan 0.000 0.567 297 L N 2.604 123.842 121.223 0.025 0.000 2.319 297 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 297 L C 1.559 178.439 176.870 0.017 0.000 1.005 297 L CA -0.954 53.900 54.840 0.024 0.000 0.828 297 L CB 1.548 43.621 42.059 0.024 0.000 1.227 297 L HN 0.800 nan 8.230 nan 0.000 0.415 298 K N 0.899 121.313 120.400 0.023 0.000 2.147 298 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 298 K C 0.774 177.381 176.600 0.013 0.000 1.049 298 K CA 0.798 57.097 56.287 0.021 0.000 0.936 298 K CB 0.116 32.634 32.500 0.030 0.000 0.722 298 K HN 0.439 nan 8.250 nan 0.000 0.446 299 S N -0.712 114.994 115.700 0.011 0.000 2.570 299 S HA 0.335 4.805 4.470 -0.000 0.000 0.286 299 S C -2.393 172.164 174.600 -0.071 0.000 1.099 299 S CA -1.720 56.474 58.200 -0.011 0.000 0.913 299 S CB 1.604 64.844 63.200 0.067 0.000 1.085 299 S HN -0.202 nan 8.310 nan 0.000 0.480 300 P HA 0.166 nan 4.420 nan 0.000 0.235 300 P C -0.572 176.581 177.300 -0.245 0.000 1.177 300 P CA 0.407 63.347 63.100 -0.265 0.000 0.785 300 P CB -0.173 31.280 31.700 -0.411 0.000 0.885 301 Y N -0.174 120.121 120.300 -0.007 0.000 2.359 301 Y HA 0.114 4.664 4.550 -0.000 0.000 0.330 301 Y C 2.026 177.918 175.900 -0.013 0.000 1.143 301 Y CA -0.300 57.782 58.100 -0.030 0.000 1.318 301 Y CB 0.019 38.420 38.460 -0.099 0.000 1.234 301 Y HN -0.262 nan 8.280 nan 0.000 0.522 302 L N 2.258 123.588 121.223 0.178 0.000 2.131 302 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 302 L C 2.428 179.344 176.870 0.076 0.000 1.092 302 L CA 1.378 56.300 54.840 0.137 0.000 0.759 302 L CB -0.362 41.810 42.059 0.188 0.000 0.903 302 L HN 0.693 nan 8.230 nan 0.000 0.435 303 R N -0.592 119.918 120.500 0.017 0.000 2.193 303 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 303 R C 0.860 177.147 176.300 -0.021 0.000 1.110 303 R CA 1.576 57.635 56.100 -0.070 0.000 0.988 303 R CB -0.433 29.672 30.300 -0.325 0.000 0.871 303 R HN 0.278 nan 8.270 nan 0.000 0.458 304 D N 0.646 121.065 120.400 0.032 0.000 2.349 304 D HA 0.174 4.814 4.640 -0.000 0.000 0.214 304 D C 0.317 176.648 176.300 0.052 0.000 1.063 304 D CA 0.075 54.104 54.000 0.049 0.000 0.847 304 D CB 0.208 41.060 40.800 0.088 0.000 0.933 304 D HN 0.224 nan 8.370 nan 0.000 0.513 305 I N 2.169 122.772 120.570 0.054 0.000 2.587 305 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 305 I C -1.166 174.986 176.117 0.058 0.000 1.134 305 I CA -1.420 59.916 61.300 0.060 0.000 1.410 305 I CB 1.282 39.323 38.000 0.068 0.000 1.392 305 I HN -0.233 nan 8.210 nan 0.000 0.545 306 P HA -0.270 nan 4.420 nan 0.000 0.217 306 P C 1.525 178.884 177.300 0.098 0.000 1.158 306 P CA 1.601 64.744 63.100 0.072 0.000 0.887 306 P CB -0.070 31.674 31.700 0.073 0.000 0.792 307 H N -0.721 118.363 119.070 0.023 0.000 2.457 307 H HA -0.061 4.495 4.556 -0.000 0.000 0.294 307 H C 1.512 176.855 175.328 0.024 0.000 1.064 307 H CA 0.953 57.013 56.048 0.021 0.000 1.330 307 H CB 0.022 29.793 29.762 0.014 0.000 1.395 307 H HN -0.080 nan 8.280 nan 0.000 0.541 308 V N 1.040 120.869 119.914 -0.141 0.000 2.255 308 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 308 V C 2.639 178.672 176.094 -0.103 0.000 1.038 308 V CA 1.933 64.126 62.300 -0.178 0.000 1.008 308 V CB -0.762 31.026 31.823 -0.058 0.000 0.645 308 V HN 0.328 nan 8.190 nan 0.000 0.449 309 Q N 0.509 120.289 119.800 -0.033 0.000 2.133 309 Q HA -0.299 4.041 4.340 -0.000 0.000 0.208 309 Q C 2.145 178.143 176.000 -0.003 0.000 0.991 309 Q CA 2.221 58.022 55.803 -0.003 0.000 0.867 309 Q CB -0.445 28.305 28.738 0.019 0.000 0.911 309 Q HN 0.719 nan 8.270 nan 0.000 0.417 310 Q N -1.135 118.660 119.800 -0.008 0.000 2.167 310 Q HA -0.071 4.268 4.340 -0.000 0.000 0.202 310 Q C 1.165 177.160 176.000 -0.008 0.000 0.970 310 Q CA 1.675 57.485 55.803 0.011 0.000 0.855 310 Q CB 0.145 28.913 28.738 0.050 0.000 0.911 310 Q HN 0.587 nan 8.270 nan 0.000 0.438 311 T N -1.879 112.639 114.554 -0.060 0.000 3.223 311 T HA 0.174 4.524 4.350 -0.000 0.000 0.259 311 T C 1.232 175.909 174.700 -0.039 0.000 1.015 311 T CA -0.332 61.734 62.100 -0.056 0.000 0.908 311 T CB 0.171 68.975 68.868 -0.106 0.000 1.054 311 T HN -0.022 nan 8.240 nan 0.000 0.567 312 L N 2.252 123.465 121.223 -0.017 0.000 1.978 312 L HA -0.023 4.317 4.340 -0.000 0.000 0.218 312 L C 2.814 179.696 176.870 0.021 0.000 1.075 312 L CA 2.354 57.203 54.840 0.015 0.000 0.767 312 L CB -1.171 40.915 42.059 0.044 0.000 0.890 312 L HN 0.434 nan 8.230 nan 0.000 0.434 313 A N -1.241 121.587 122.820 0.014 0.000 2.024 313 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 313 A C 2.332 179.915 177.584 -0.001 0.000 1.164 313 A CA 1.713 53.754 52.037 0.006 0.000 0.643 313 A CB -0.985 18.015 19.000 -0.000 0.000 0.806 313 A HN 0.559 nan 8.150 nan 0.000 0.451 314 A N -0.606 122.212 122.820 -0.003 0.000 2.066 314 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 314 A C 1.573 179.155 177.584 -0.003 0.000 1.157 314 A CA 0.444 52.477 52.037 -0.008 0.000 0.670 314 A CB -0.093 18.902 19.000 -0.008 0.000 0.804 314 A HN 0.574 nan 8.150 nan 0.000 0.453 318 A N 0.000 122.798 122.820 -0.036 0.000 2.254 318 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 318 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 318 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486