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 1kfv_1_B DATA FIRST_RESID 1 DATA SEQUENCE GELPEVETVR RELEKRIVGQ KIISIEATYP RXVLTGFEQL KKELTGKTIQ DATA SEQUENCE GISRRGKYLI FEIGDDFRLI SHLRXEGKYR LATLDAPREK HDHLTXKFAD DATA SEQUENCE GQLIYADVRK FGTWELISTD QVLPYFLKKK IGPEPTYEDF DEKLFREKLR DATA SEQUENCE KSTKKIKPYL LEQTLVAGLG NIYVDEVLWL AKIHPEKETN QLIESSIHLL DATA SEQUENCE HDSIIEILQK AIKLGGSXXX XXXXXXXXGK XQNELQVYGK TGEKCSRCGA DATA SEQUENCE EIQKIKVAGR GTHFCPVCQQ K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.940 174.900 0.067 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 2 E N 0.323 120.577 120.200 0.091 0.000 2.243 2 E HA 0.462 4.822 4.350 0.017 0.000 0.260 2 E C 1.249 177.893 176.600 0.074 0.000 0.985 2 E CA -1.038 55.434 56.400 0.120 0.000 0.858 2 E CB 2.377 32.237 29.700 0.266 0.000 1.210 2 E HN 0.147 nan 8.360 nan 0.000 0.411 3 L N 1.784 123.019 121.223 0.021 0.000 2.064 3 L HA -0.196 4.154 4.340 0.017 0.000 0.216 3 L C -1.002 175.830 176.870 -0.063 0.000 1.077 3 L CA 2.019 56.832 54.840 -0.045 0.000 0.766 3 L CB -0.679 41.325 42.059 -0.092 0.000 0.890 3 L HN 0.466 nan 8.230 nan 0.000 0.435 4 P HA -0.167 nan 4.420 nan 0.000 0.214 4 P C 1.163 178.455 177.300 -0.013 0.000 1.163 4 P CA 1.507 64.539 63.100 -0.114 0.000 0.883 4 P CB 0.042 31.589 31.700 -0.255 0.000 0.788 5 E N -0.793 119.441 120.200 0.056 0.000 2.110 5 E HA -0.117 4.243 4.350 0.017 0.000 0.193 5 E C 1.983 178.611 176.600 0.046 0.000 0.988 5 E CA 0.912 57.349 56.400 0.062 0.000 0.804 5 E CB -1.261 28.490 29.700 0.084 0.000 0.745 5 E HN 0.023 nan 8.360 nan 0.000 0.458 6 V N 0.804 120.736 119.914 0.030 0.000 2.358 6 V HA -0.219 3.911 4.120 0.017 0.000 0.246 6 V C 2.288 178.382 176.094 0.001 0.000 1.047 6 V CA 1.873 64.187 62.300 0.023 0.000 1.035 6 V CB -0.433 31.382 31.823 -0.013 0.000 0.658 6 V HN 0.224 nan 8.190 nan 0.000 0.452 7 E N 0.618 120.804 120.200 -0.023 0.000 2.153 7 E HA -0.183 4.178 4.350 0.017 0.000 0.194 7 E C 2.101 178.685 176.600 -0.027 0.000 0.988 7 E CA 1.932 58.307 56.400 -0.041 0.000 0.811 7 E CB -0.473 29.192 29.700 -0.059 0.000 0.746 7 E HN 0.540 nan 8.360 nan 0.000 0.466 8 T N -0.404 114.145 114.554 -0.008 0.000 2.821 8 T HA -0.069 4.292 4.350 0.017 0.000 0.267 8 T C 1.750 176.462 174.700 0.019 0.000 1.046 8 T CA 1.229 63.331 62.100 0.004 0.000 1.139 8 T CB -0.148 68.731 68.868 0.017 0.000 0.871 8 T HN 0.029 nan 8.240 nan 0.000 0.454 9 V N 1.247 121.185 119.914 0.039 0.000 2.453 9 V HA -0.066 4.065 4.120 0.017 0.000 0.247 9 V C 2.575 178.677 176.094 0.015 0.000 1.048 9 V CA 1.347 63.688 62.300 0.069 0.000 1.049 9 V CB -0.550 31.361 31.823 0.148 0.000 0.672 9 V HN 0.341 nan 8.190 nan 0.000 0.457 10 R N 0.256 120.738 120.500 -0.030 0.000 2.083 10 R HA -0.170 4.180 4.340 0.017 0.000 0.237 10 R C 2.561 178.813 176.300 -0.080 0.000 1.137 10 R CA 1.740 57.781 56.100 -0.098 0.000 0.951 10 R CB -0.134 30.100 30.300 -0.110 0.000 0.851 10 R HN 0.441 nan 8.270 nan 0.000 0.434 11 R N -0.097 120.373 120.500 -0.050 0.000 2.075 11 R HA -0.140 4.211 4.340 0.017 0.000 0.232 11 R C 2.290 178.574 176.300 -0.027 0.000 1.126 11 R CA 1.618 57.694 56.100 -0.040 0.000 0.963 11 R CB -0.269 30.013 30.300 -0.030 0.000 0.858 11 R HN 0.283 nan 8.270 nan 0.000 0.435 12 E N 1.145 121.339 120.200 -0.009 0.000 2.033 12 E HA -0.192 4.168 4.350 0.017 0.000 0.199 12 E C 1.899 178.498 176.600 -0.001 0.000 1.011 12 E CA 1.374 57.778 56.400 0.006 0.000 0.815 12 E CB -0.176 29.544 29.700 0.034 0.000 0.755 12 E HN 0.173 nan 8.360 nan 0.000 0.451 13 L N 0.294 121.516 121.223 -0.003 0.000 1.971 13 L HA -0.278 4.073 4.340 0.017 0.000 0.215 13 L C 2.611 179.460 176.870 -0.036 0.000 1.072 13 L CA 1.828 56.663 54.840 -0.009 0.000 0.758 13 L CB -0.806 41.228 42.059 -0.041 0.000 0.889 13 L HN 0.280 nan 8.230 nan 0.000 0.433 14 E N 0.864 121.029 120.200 -0.059 0.000 2.164 14 E HA -0.277 4.083 4.350 0.017 0.000 0.233 14 E C 0.965 177.536 176.600 -0.049 0.000 1.073 14 E CA 1.832 58.196 56.400 -0.060 0.000 0.941 14 E CB -0.078 29.587 29.700 -0.060 0.000 0.820 14 E HN 0.031 nan 8.360 nan 0.000 0.486 15 K N 0.436 120.812 120.400 -0.041 0.000 3.006 15 K HA 0.142 4.473 4.320 0.017 0.000 0.265 15 K C 0.385 176.957 176.600 -0.048 0.000 1.279 15 K CA 0.383 56.647 56.287 -0.040 0.000 1.229 15 K CB 0.016 32.498 32.500 -0.029 0.000 1.555 15 K HN 0.283 nan 8.250 nan 0.000 0.300 16 R N -0.296 120.161 120.500 -0.071 0.000 2.018 16 R HA 0.038 4.389 4.340 0.017 0.000 0.108 16 R C 1.038 177.217 176.300 -0.202 0.000 0.740 16 R CA 0.354 56.391 56.100 -0.105 0.000 1.958 16 R CB 0.231 30.487 30.300 -0.073 0.000 1.268 16 R HN 0.307 nan 8.270 nan 0.000 0.480 17 I N -2.885 117.576 120.570 -0.181 0.000 4.774 17 I HA 0.377 4.557 4.170 0.017 0.000 0.330 17 I C -0.072 175.972 176.117 -0.121 0.000 1.287 17 I CA -0.319 60.807 61.300 -0.291 0.000 1.311 17 I CB 1.089 38.974 38.000 -0.191 0.000 1.315 17 I HN -0.267 nan 8.210 nan 0.000 0.459 18 V N 4.430 124.309 119.914 -0.059 0.000 2.509 18 V HA 0.303 4.434 4.120 0.017 0.000 0.297 18 V C 1.513 177.592 176.094 -0.025 0.000 1.014 18 V CA 1.496 63.785 62.300 -0.019 0.000 1.127 18 V CB -0.411 31.396 31.823 -0.027 0.000 0.925 18 V HN 0.814 nan 8.190 nan 0.000 0.480 19 G N 3.580 112.383 108.800 0.006 0.000 2.358 19 G HA2 -0.281 3.689 3.960 0.017 0.000 0.224 19 G HA3 -0.281 3.689 3.960 0.017 0.000 0.224 19 G C 0.341 175.251 174.900 0.018 0.000 1.073 19 G CA 0.333 45.437 45.100 0.007 0.000 0.635 19 G HN 0.745 nan 8.290 nan 0.000 0.509 20 Q N 1.139 120.930 119.800 -0.016 0.000 2.498 20 Q HA 0.384 4.734 4.340 0.017 0.000 0.299 20 Q C 0.541 176.622 176.000 0.136 0.000 1.178 20 Q CA 1.075 56.879 55.803 0.002 0.000 0.997 20 Q CB 0.285 28.892 28.738 -0.219 0.000 1.306 20 Q HN 0.522 nan 8.270 nan 0.000 0.468 21 K N 2.396 122.908 120.400 0.187 0.000 2.159 21 K HA 0.313 4.643 4.320 0.017 0.000 0.266 21 K C -0.902 175.831 176.600 0.221 0.000 0.975 21 K CA -0.525 55.865 56.287 0.171 0.000 0.865 21 K CB 0.669 33.235 32.500 0.109 0.000 1.087 21 K HN 0.618 nan 8.250 nan 0.000 0.446 22 I N 7.181 127.832 120.570 0.135 0.000 2.311 22 I HA -0.028 4.153 4.170 0.017 0.000 0.297 22 I C 1.360 177.490 176.117 0.021 0.000 1.131 22 I CA -0.511 60.819 61.300 0.051 0.000 1.289 22 I CB 0.251 38.261 38.000 0.018 0.000 1.446 22 I HN 0.636 nan 8.210 nan 0.000 0.524 23 I N 3.318 123.896 120.570 0.014 0.000 2.113 23 I HA -0.143 4.038 4.170 0.017 0.000 0.238 23 I C 1.231 177.345 176.117 -0.004 0.000 1.070 23 I CA 1.297 62.605 61.300 0.014 0.000 1.332 23 I CB -1.230 36.782 38.000 0.020 0.000 1.044 23 I HN 0.657 nan 8.210 nan 0.000 0.402 24 S N -0.447 115.240 115.700 -0.022 0.000 2.615 24 S HA 0.702 5.183 4.470 0.017 0.000 0.269 24 S C -0.886 173.712 174.600 -0.003 0.000 1.161 24 S CA -0.877 57.317 58.200 -0.009 0.000 0.817 24 S CB 2.208 65.413 63.200 0.008 0.000 1.131 24 S HN 0.072 nan 8.310 nan 0.000 0.467 25 I N 1.143 121.744 120.570 0.053 0.000 2.439 25 I HA 0.409 4.590 4.170 0.017 0.000 0.283 25 I C -0.579 175.727 176.117 0.315 0.000 1.023 25 I CA -0.361 61.032 61.300 0.156 0.000 1.100 25 I CB 1.818 39.937 38.000 0.197 0.000 1.238 25 I HN 0.655 nan 8.210 nan 0.000 0.445 26 E N 5.080 125.398 120.200 0.196 0.000 2.204 26 E HA 0.795 5.155 4.350 0.017 0.000 0.276 26 E C -0.702 175.844 176.600 -0.089 0.000 0.974 26 E CA -0.878 55.599 56.400 0.130 0.000 0.815 26 E CB 2.541 32.265 29.700 0.041 0.000 1.119 26 E HN 0.644 nan 8.360 nan 0.000 0.393 27 A N 0.971 123.570 122.820 -0.369 0.000 2.398 27 A HA 0.413 4.743 4.320 0.017 0.000 0.301 27 A C 0.297 177.664 177.584 -0.361 0.000 1.041 27 A CA -0.653 51.023 52.037 -0.601 0.000 0.711 27 A CB 1.225 19.331 19.000 -1.489 0.000 1.240 27 A HN 0.682 nan 8.150 nan 0.000 0.420 28 T N -1.861 112.583 114.554 -0.182 0.000 3.001 28 T HA 0.162 4.523 4.350 0.017 0.000 0.251 28 T C 0.268 174.999 174.700 0.052 0.000 1.040 28 T CA 0.853 62.916 62.100 -0.063 0.000 0.985 28 T CB -0.205 68.647 68.868 -0.027 0.000 1.011 28 T HN 0.720 nan 8.240 nan 0.000 0.509 29 Y N 2.495 122.720 120.300 -0.125 0.000 2.517 29 Y HA 0.326 4.886 4.550 0.017 0.000 0.330 29 Y C -1.738 174.039 175.900 -0.205 0.000 0.917 29 Y CA -2.258 55.776 58.100 -0.109 0.000 1.131 29 Y CB 1.159 39.590 38.460 -0.048 0.000 1.175 29 Y HN -0.024 nan 8.280 nan 0.000 0.620 30 P HA -0.282 nan 4.420 nan 0.000 0.218 30 P C 0.400 177.490 177.300 -0.351 0.000 1.152 30 P CA 1.327 64.165 63.100 -0.437 0.000 0.857 30 P CB 0.041 31.533 31.700 -0.346 0.000 0.787 34 L N 2.805 124.075 121.223 0.078 0.000 2.189 34 L HA -0.097 4.253 4.340 0.017 0.000 0.214 34 L C 2.381 179.279 176.870 0.047 0.000 1.097 34 L CA 2.743 57.616 54.840 0.055 0.000 0.764 34 L CB -0.559 41.548 42.059 0.080 0.000 0.900 34 L HN 0.924 nan 8.230 nan 0.000 0.436 35 T N -2.987 111.599 114.554 0.053 0.000 3.206 35 T HA 0.539 4.899 4.350 0.017 0.000 0.253 35 T C 0.805 175.509 174.700 0.006 0.000 1.042 35 T CA 0.042 62.155 62.100 0.022 0.000 0.931 35 T CB -0.282 68.586 68.868 -0.000 0.000 1.029 35 T HN 0.417 nan 8.240 nan 0.000 0.564 36 G N 1.417 110.235 108.800 0.030 0.000 3.421 36 G HA2 -0.172 3.799 3.960 0.017 0.000 0.656 36 G HA3 -0.172 3.799 3.960 0.017 0.000 0.656 36 G C -0.150 174.783 174.900 0.054 0.000 1.007 36 G CA -0.271 44.847 45.100 0.031 0.000 0.811 36 G HN 0.322 nan 8.290 nan 0.000 0.433 37 F N 2.289 122.219 119.950 -0.032 0.000 2.171 37 F HA -0.020 4.518 4.527 0.018 0.000 0.300 37 F C 2.173 177.958 175.800 -0.025 0.000 1.090 37 F CA 2.385 60.376 58.000 -0.015 0.000 1.293 37 F CB 0.076 39.054 39.000 -0.037 0.000 1.013 37 F HN 0.591 nan 8.300 nan 0.000 0.486 38 E N 0.548 120.656 120.200 -0.154 0.000 2.023 38 E HA -0.282 4.078 4.350 0.017 0.000 0.196 38 E C 2.355 178.783 176.600 -0.287 0.000 1.003 38 E CA 1.830 58.074 56.400 -0.261 0.000 0.809 38 E CB -0.717 28.945 29.700 -0.064 0.000 0.755 38 E HN 0.587 nan 8.360 nan 0.000 0.449 39 Q N 0.163 119.854 119.800 -0.182 0.000 2.112 39 Q HA -0.211 4.139 4.340 0.017 0.000 0.206 39 Q C 2.363 178.204 176.000 -0.264 0.000 0.987 39 Q CA 1.699 57.392 55.803 -0.185 0.000 0.858 39 Q CB -0.381 28.275 28.738 -0.138 0.000 0.905 39 Q HN 0.448 nan 8.270 nan 0.000 0.420 40 L N 0.566 121.624 121.223 -0.275 0.000 2.201 40 L HA -0.134 4.216 4.340 0.017 0.000 0.212 40 L C 2.570 179.240 176.870 -0.333 0.000 1.105 40 L CA 1.203 55.874 54.840 -0.282 0.000 0.775 40 L CB -0.190 41.796 42.059 -0.122 0.000 0.913 40 L HN 0.134 nan 8.230 nan 0.000 0.440 41 K N 0.101 120.198 120.400 -0.505 0.000 2.137 41 K HA -0.195 4.136 4.320 0.017 0.000 0.202 41 K C 2.160 178.600 176.600 -0.268 0.000 1.052 41 K CA 0.910 56.917 56.287 -0.466 0.000 0.961 41 K CB 0.051 32.108 32.500 -0.738 0.000 0.741 41 K HN 0.209 nan 8.250 nan 0.000 0.452 42 K N 0.904 121.157 120.400 -0.245 0.000 2.209 42 K HA -0.156 4.174 4.320 0.017 0.000 0.204 42 K C 1.186 177.714 176.600 -0.121 0.000 1.048 42 K CA 1.514 57.709 56.287 -0.154 0.000 0.940 42 K CB 0.192 32.614 32.500 -0.131 0.000 0.729 42 K HN 0.252 nan 8.250 nan 0.000 0.451 43 E N -0.252 119.850 120.200 -0.164 0.000 2.244 43 E HA 0.013 4.373 4.350 0.017 0.000 0.196 43 E C 1.834 178.391 176.600 -0.072 0.000 0.939 43 E CA 0.207 56.534 56.400 -0.121 0.000 0.884 43 E CB 0.249 29.780 29.700 -0.282 0.000 0.850 43 E HN 0.214 nan 8.360 nan 0.000 0.481 44 L N 1.281 122.436 121.223 -0.113 0.000 2.446 44 L HA 0.068 4.419 4.340 0.017 0.000 0.219 44 L C 0.674 177.520 176.870 -0.040 0.000 1.116 44 L CA 0.273 55.074 54.840 -0.064 0.000 0.844 44 L CB 0.011 42.013 42.059 -0.094 0.000 0.970 44 L HN -0.027 nan 8.230 nan 0.000 0.457 45 T N 0.787 115.309 114.554 -0.055 0.000 2.853 45 T HA 0.287 4.648 4.350 0.017 0.000 0.298 45 T C 1.046 175.740 174.700 -0.010 0.000 0.978 45 T CA 0.698 62.777 62.100 -0.035 0.000 1.152 45 T CB 0.813 69.652 68.868 -0.047 0.000 0.914 45 T HN 0.520 nan 8.240 nan 0.000 0.539 46 G N 2.240 111.043 108.800 0.004 0.000 2.182 46 G HA2 -0.192 3.779 3.960 0.017 0.000 0.248 46 G HA3 -0.192 3.779 3.960 0.017 0.000 0.248 46 G C 0.118 175.035 174.900 0.028 0.000 1.042 46 G CA -0.211 44.900 45.100 0.018 0.000 0.775 46 G HN 0.545 nan 8.290 nan 0.000 0.501 47 K N -0.478 119.943 120.400 0.035 0.000 2.354 47 K HA 0.828 5.159 4.320 0.017 0.000 0.238 47 K C 0.158 176.797 176.600 0.065 0.000 1.068 47 K CA -0.351 55.963 56.287 0.046 0.000 0.925 47 K CB 0.897 33.423 32.500 0.044 0.000 1.286 47 K HN 0.128 nan 8.250 nan 0.000 0.500 48 T N 0.960 115.552 114.554 0.064 0.000 2.863 48 T HA 0.414 4.775 4.350 0.017 0.000 0.285 48 T C 0.104 174.852 174.700 0.079 0.000 1.009 48 T CA -0.679 61.465 62.100 0.073 0.000 0.989 48 T CB 0.991 69.889 68.868 0.051 0.000 1.004 48 T HN 0.204 nan 8.240 nan 0.000 0.455 49 I N 3.899 124.528 120.570 0.097 0.000 2.293 49 I HA 0.105 4.286 4.170 0.017 0.000 0.299 49 I C 1.612 177.764 176.117 0.059 0.000 1.153 49 I CA 0.333 61.694 61.300 0.102 0.000 1.302 49 I CB -0.192 37.889 38.000 0.134 0.000 1.460 49 I HN 0.778 nan 8.210 nan 0.000 0.552 50 Q N 4.009 123.839 119.800 0.049 0.000 1.975 50 Q HA -0.013 4.337 4.340 0.017 0.000 0.205 50 Q C 1.024 177.031 176.000 0.011 0.000 0.990 50 Q CA 1.328 57.146 55.803 0.025 0.000 0.845 50 Q CB 0.179 28.929 28.738 0.020 0.000 0.913 50 Q HN 0.831 nan 8.270 nan 0.000 0.420 51 G N -1.057 107.748 108.800 0.009 0.000 2.646 51 G HA2 0.493 4.463 3.960 0.017 0.000 0.291 51 G HA3 0.493 4.463 3.960 0.017 0.000 0.291 51 G C -1.621 173.245 174.900 -0.056 0.000 1.445 51 G CA -0.701 44.386 45.100 -0.022 0.000 0.814 51 G HN 0.042 nan 8.290 nan 0.000 0.495 52 I N 2.390 122.894 120.570 -0.110 0.000 2.437 52 I HA 0.364 4.545 4.170 0.017 0.000 0.279 52 I C 0.612 176.619 176.117 -0.183 0.000 1.028 52 I CA -0.950 60.215 61.300 -0.225 0.000 1.142 52 I CB 0.258 38.079 38.000 -0.299 0.000 1.266 52 I HN 0.575 nan 8.210 nan 0.000 0.461 53 S N 6.873 122.479 115.700 -0.157 0.000 2.758 53 S HA 0.820 5.301 4.470 0.017 0.000 0.292 53 S C -0.152 174.376 174.600 -0.120 0.000 1.131 53 S CA -0.769 57.363 58.200 -0.114 0.000 0.997 53 S CB 3.009 66.164 63.200 -0.074 0.000 1.111 53 S HN 0.653 nan 8.310 nan 0.000 0.552 54 R N -0.343 120.097 120.500 -0.100 0.000 2.698 54 R HA 0.599 4.950 4.340 0.017 0.000 0.275 54 R C -1.867 174.354 176.300 -0.131 0.000 1.001 54 R CA -0.721 55.326 56.100 -0.088 0.000 0.896 54 R CB 1.794 32.043 30.300 -0.085 0.000 1.218 54 R HN 0.782 nan 8.270 nan 0.000 0.462 55 R N 2.033 122.440 120.500 -0.155 0.000 2.631 55 R HA 0.366 4.716 4.340 0.017 0.000 0.289 55 R C -0.129 176.055 176.300 -0.195 0.000 1.303 55 R CA 0.750 56.636 56.100 -0.356 0.000 0.989 55 R CB 0.901 30.640 30.300 -0.935 0.000 1.208 55 R HN 0.927 nan 8.270 nan 0.000 0.461 56 G N 3.584 112.313 108.800 -0.118 0.000 2.531 56 G HA2 -0.362 3.609 3.960 0.017 0.000 0.274 56 G HA3 -0.362 3.609 3.960 0.017 0.000 0.274 56 G C -0.012 174.916 174.900 0.046 0.000 1.159 56 G CA 0.302 45.401 45.100 -0.002 0.000 0.969 56 G HN 0.542 nan 8.290 nan 0.000 0.554 57 K N 0.300 120.765 120.400 0.108 0.000 2.410 57 K HA 0.290 4.620 4.320 0.017 0.000 0.200 57 K C -0.219 176.210 176.600 -0.285 0.000 1.023 57 K CA 0.036 56.253 56.287 -0.117 0.000 1.149 57 K CB 0.315 32.699 32.500 -0.193 0.000 0.859 57 K HN 0.425 nan 8.250 nan 0.000 0.514 58 Y N 1.073 121.331 120.300 -0.071 0.000 2.326 58 Y HA 0.259 4.820 4.550 0.018 0.000 0.337 58 Y C 0.347 176.266 175.900 0.032 0.000 1.023 58 Y CA -1.024 57.106 58.100 0.051 0.000 1.143 58 Y CB 0.867 39.564 38.460 0.394 0.000 1.183 58 Y HN -0.161 nan 8.280 nan 0.000 0.485 59 L N 5.078 126.399 121.223 0.164 0.000 2.350 59 L HA 0.435 4.785 4.340 0.017 0.000 0.275 59 L C -0.437 176.436 176.870 0.006 0.000 1.099 59 L CA -0.402 54.435 54.840 -0.005 0.000 0.808 59 L CB 0.906 42.922 42.059 -0.072 0.000 1.149 59 L HN 0.586 nan 8.230 nan 0.000 0.442 60 I N 2.916 123.403 120.570 -0.138 0.000 2.466 60 I HA 0.248 4.429 4.170 0.017 0.000 0.279 60 I C -0.820 175.192 176.117 -0.174 0.000 1.033 60 I CA -0.304 60.965 61.300 -0.053 0.000 1.123 60 I CB 1.062 39.085 38.000 0.039 0.000 1.237 60 I HN 0.323 nan 8.210 nan 0.000 0.460 61 F N 4.200 124.089 119.950 -0.101 0.000 2.438 61 F HA 0.250 4.787 4.527 0.017 0.000 0.356 61 F C 0.820 176.575 175.800 -0.074 0.000 1.099 61 F CA -0.261 57.673 58.000 -0.110 0.000 1.185 61 F CB 0.651 39.537 39.000 -0.190 0.000 1.115 61 F HN 0.408 nan 8.300 nan 0.000 0.526 62 E N 4.331 124.587 120.200 0.093 0.000 2.035 62 E HA 0.331 4.692 4.350 0.017 0.000 0.271 62 E C -0.902 175.744 176.600 0.077 0.000 0.953 62 E CA -0.343 56.095 56.400 0.063 0.000 0.777 62 E CB 0.698 30.411 29.700 0.023 0.000 1.104 62 E HN 0.276 nan 8.360 nan 0.000 0.408 63 I N 2.673 123.293 120.570 0.083 0.000 2.390 63 I HA 0.387 4.567 4.170 0.017 0.000 0.283 63 I C 0.583 176.747 176.117 0.078 0.000 1.016 63 I CA -0.637 60.709 61.300 0.077 0.000 1.151 63 I CB 0.403 38.440 38.000 0.063 0.000 1.293 63 I HN 0.605 nan 8.210 nan 0.000 0.458 64 G N 6.139 114.972 108.800 0.054 0.000 3.276 64 G HA2 -0.179 3.791 3.960 0.017 0.000 0.679 64 G HA3 -0.179 3.791 3.960 0.017 0.000 0.679 64 G C 0.235 175.142 174.900 0.012 0.000 0.911 64 G CA -0.361 44.762 45.100 0.038 0.000 0.797 64 G HN 0.836 nan 8.290 nan 0.000 0.503 65 D N 1.329 121.721 120.400 -0.014 0.000 2.489 65 D HA -0.010 4.641 4.640 0.017 0.000 0.264 65 D C 0.529 176.771 176.300 -0.096 0.000 1.294 65 D CA 0.747 54.723 54.000 -0.040 0.000 0.938 65 D CB 0.414 41.193 40.800 -0.035 0.000 0.985 65 D HN 0.536 nan 8.370 nan 0.000 0.492 66 D N -0.972 119.344 120.400 -0.139 0.000 2.461 66 D HA 0.087 4.737 4.640 0.017 0.000 0.266 66 D C -0.186 175.773 176.300 -0.569 0.000 1.085 66 D CA 0.198 53.982 54.000 -0.361 0.000 0.887 66 D CB 0.638 41.189 40.800 -0.416 0.000 1.309 66 D HN 0.099 nan 8.370 nan 0.000 0.498 67 F N 0.619 120.552 119.950 -0.029 0.000 2.565 67 F HA 0.503 5.041 4.527 0.017 0.000 0.313 67 F C -0.064 175.710 175.800 -0.043 0.000 1.091 67 F CA -0.832 57.143 58.000 -0.042 0.000 0.915 67 F CB 1.733 40.703 39.000 -0.051 0.000 1.208 67 F HN -0.508 nan 8.300 nan 0.000 0.453 68 R N 1.662 122.258 120.500 0.160 0.000 2.599 68 R HA 0.638 4.988 4.340 0.017 0.000 0.295 68 R C -1.643 174.664 176.300 0.013 0.000 0.963 68 R CA -0.804 55.336 56.100 0.066 0.000 0.883 68 R CB 1.743 32.059 30.300 0.026 0.000 1.171 68 R HN 0.527 nan 8.270 nan 0.000 0.450 69 L N 4.740 125.966 121.223 0.006 0.000 2.272 69 L HA 0.445 4.795 4.340 0.017 0.000 0.284 69 L C -0.956 175.910 176.870 -0.006 0.000 1.045 69 L CA -0.279 54.503 54.840 -0.098 0.000 0.842 69 L CB 0.563 42.441 42.059 -0.301 0.000 1.224 69 L HN 0.510 nan 8.230 nan 0.000 0.430 70 I N 3.802 124.326 120.570 -0.077 0.000 2.421 70 I HA 0.174 4.354 4.170 0.017 0.000 0.291 70 I C 0.602 176.796 176.117 0.128 0.000 1.089 70 I CA 0.306 61.617 61.300 0.017 0.000 1.354 70 I CB 0.292 38.170 38.000 -0.203 0.000 1.413 70 I HN 0.621 nan 8.210 nan 0.000 0.513 71 S N 6.998 122.846 115.700 0.248 0.000 2.454 71 S HA 0.429 4.910 4.470 0.017 0.000 0.306 71 S C -0.784 174.025 174.600 0.349 0.000 1.100 71 S CA -0.432 57.968 58.200 0.332 0.000 1.087 71 S CB 0.922 64.439 63.200 0.530 0.000 1.019 71 S HN 0.623 nan 8.310 nan 0.000 0.480 72 H N 4.946 124.162 119.070 0.243 0.000 2.609 72 H HA 0.424 4.990 4.556 0.017 0.000 0.344 72 H C -0.229 175.188 175.328 0.149 0.000 1.040 72 H CA -0.624 55.479 56.048 0.091 0.000 1.216 72 H CB 1.555 31.267 29.762 -0.082 0.000 1.529 72 H HN 0.562 nan 8.280 nan 0.000 0.519 73 L N 3.861 125.266 121.223 0.303 0.000 2.554 73 L HA 0.094 4.444 4.340 0.017 0.000 0.226 73 L C 1.163 178.265 176.870 0.387 0.000 1.137 73 L CA 0.413 55.467 54.840 0.355 0.000 0.863 73 L CB -0.652 41.558 42.059 0.250 0.000 0.985 73 L HN 0.577 nan 8.230 nan 0.000 0.451 77 G N 2.330 111.180 108.800 0.083 0.000 2.491 77 G HA2 0.284 4.254 3.960 0.017 0.000 0.238 77 G HA3 0.284 4.254 3.960 0.017 0.000 0.238 77 G C -0.157 174.732 174.900 -0.019 0.000 1.277 77 G CA 0.214 45.367 45.100 0.089 0.000 0.851 77 G HN 0.069 nan 8.290 nan 0.000 0.573 78 K N 0.991 121.218 120.400 -0.289 0.000 2.571 78 K HA 0.355 4.685 4.320 0.017 0.000 0.252 78 K C -1.851 174.641 176.600 -0.180 0.000 0.956 78 K CA -0.982 55.227 56.287 -0.130 0.000 0.822 78 K CB 1.280 33.731 32.500 -0.082 0.000 1.286 78 K HN 0.368 nan 8.250 nan 0.000 0.439 79 Y N 1.718 122.133 120.300 0.192 0.000 2.354 79 Y HA 0.501 5.062 4.550 0.018 0.000 0.322 79 Y C 0.283 176.271 175.900 0.147 0.000 1.253 79 Y CA -0.221 58.023 58.100 0.241 0.000 1.272 79 Y CB 1.702 40.374 38.460 0.353 0.000 1.255 79 Y HN 0.749 nan 8.280 nan 0.000 0.500 80 R N 1.137 121.838 120.500 0.336 0.000 2.604 80 R HA 0.615 4.965 4.340 0.017 0.000 0.261 80 R C -2.662 173.765 176.300 0.213 0.000 1.080 80 R CA -0.847 55.377 56.100 0.207 0.000 0.917 80 R CB 0.517 30.886 30.300 0.115 0.000 1.252 80 R HN 0.565 nan 8.270 nan 0.000 0.456 81 L N 2.468 123.797 121.223 0.177 0.000 2.295 81 L HA 0.894 5.245 4.340 0.017 0.000 0.285 81 L C -0.063 176.884 176.870 0.128 0.000 1.035 81 L CA -0.191 54.758 54.840 0.183 0.000 0.806 81 L CB 1.797 43.951 42.059 0.158 0.000 1.214 81 L HN 0.978 nan 8.230 nan 0.000 0.426 82 A N 1.405 124.301 122.820 0.128 0.000 2.552 82 A HA 0.804 5.134 4.320 0.017 0.000 0.288 82 A C -0.459 177.177 177.584 0.086 0.000 1.193 82 A CA -0.632 51.457 52.037 0.086 0.000 0.713 82 A CB 0.859 19.897 19.000 0.063 0.000 1.305 82 A HN 0.501 nan 8.150 nan 0.000 0.424 83 T N 1.219 115.809 114.554 0.060 0.000 2.903 83 T HA 0.223 4.583 4.350 0.017 0.000 0.314 83 T C 1.545 176.278 174.700 0.056 0.000 1.078 83 T CA 0.197 62.330 62.100 0.055 0.000 1.114 83 T CB 0.072 68.962 68.868 0.037 0.000 0.987 83 T HN 0.444 nan 8.240 nan 0.000 0.548 84 L N 1.327 122.585 121.223 0.058 0.000 2.191 84 L HA -0.106 4.244 4.340 0.017 0.000 0.212 84 L C 1.908 178.797 176.870 0.031 0.000 1.103 84 L CA 1.486 56.356 54.840 0.051 0.000 0.769 84 L CB -0.441 41.650 42.059 0.052 0.000 0.908 84 L HN 0.785 nan 8.230 nan 0.000 0.438 85 D N -1.272 119.143 120.400 0.026 0.000 2.395 85 D HA 0.176 4.826 4.640 0.017 0.000 0.213 85 D C 0.764 177.070 176.300 0.009 0.000 1.110 85 D CA -0.116 53.893 54.000 0.015 0.000 0.835 85 D CB 0.152 40.960 40.800 0.013 0.000 0.965 85 D HN 0.099 nan 8.370 nan 0.000 0.505 86 A N 2.103 124.932 122.820 0.014 0.000 2.561 86 A HA 0.309 4.639 4.320 0.017 0.000 0.234 86 A C -1.558 176.023 177.584 -0.005 0.000 1.055 86 A CA -0.774 51.268 52.037 0.008 0.000 0.756 86 A CB -0.197 18.813 19.000 0.016 0.000 0.986 86 A HN 0.266 nan 8.150 nan 0.000 0.505 87 P HA 0.425 nan 4.420 nan 0.000 0.274 87 P C -0.186 177.090 177.300 -0.040 0.000 1.231 87 P CA -0.255 62.829 63.100 -0.026 0.000 0.790 87 P CB 0.453 32.136 31.700 -0.028 0.000 0.951 88 R N 2.206 122.675 120.500 -0.052 0.000 2.220 88 R HA 0.206 4.556 4.340 0.017 0.000 0.340 88 R C 0.523 176.762 176.300 -0.102 0.000 1.076 88 R CA -0.362 55.693 56.100 -0.075 0.000 0.920 88 R CB -1.020 nan 30.300 nan 0.000 1.062 88 R HN 0.568 nan 8.270 nan 0.000 0.469 89 E N 1.204 121.335 120.200 -0.116 0.000 2.408 89 E HA 0.012 4.372 4.350 0.017 0.000 0.259 89 E C 0.676 177.145 176.600 -0.219 0.000 1.110 89 E CA -0.124 56.190 56.400 -0.143 0.000 0.929 89 E CB 1.085 30.712 29.700 -0.123 0.000 0.971 89 E HN 0.649 nan 8.360 nan 0.000 0.438 90 K N 0.989 121.227 120.400 -0.270 0.000 2.077 90 K HA -0.227 4.103 4.320 0.017 0.000 0.213 90 K C 0.954 177.151 176.600 -0.671 0.000 1.051 90 K CA 1.641 57.650 56.287 -0.463 0.000 0.929 90 K CB 0.026 32.192 32.500 -0.556 0.000 0.715 90 K HN 0.487 nan 8.250 nan 0.000 0.451 91 H N 0.069 118.968 119.070 -0.284 0.000 2.488 91 H HA 0.192 4.760 4.556 0.019 0.000 0.294 91 H C -0.790 174.037 175.328 -0.835 0.000 1.088 91 H CA -0.411 55.356 56.048 -0.468 0.000 1.086 91 H CB 0.015 29.588 29.762 -0.315 0.000 1.569 91 H HN 0.211 nan 8.280 nan 0.000 0.548 92 D N 0.140 120.202 120.400 -0.563 0.000 2.304 92 D HA 0.116 4.767 4.640 0.017 0.000 0.250 92 D C 1.188 177.136 176.300 -0.585 0.000 1.107 92 D CA 0.034 53.733 54.000 -0.502 0.000 0.885 92 D CB 1.125 41.770 40.800 -0.259 0.000 1.192 92 D HN 0.347 nan 8.370 nan 0.000 0.436 93 H N 0.877 119.890 119.070 -0.095 0.000 3.091 93 H HA 0.322 4.888 4.556 0.017 0.000 0.249 93 H C -0.017 175.228 175.328 -0.139 0.000 0.985 93 H CA 0.209 56.229 56.048 -0.046 0.000 1.177 93 H CB 1.165 30.975 29.762 0.081 0.000 1.456 93 H HN 0.178 nan 8.280 nan 0.000 0.467 94 L N 0.148 121.345 121.223 -0.043 0.000 2.424 94 L HA 0.524 4.874 4.340 0.017 0.000 0.258 94 L C -0.180 176.664 176.870 -0.042 0.000 0.995 94 L CA -0.501 54.237 54.840 -0.170 0.000 0.821 94 L CB 3.027 44.776 42.059 -0.517 0.000 1.383 94 L HN -0.038 nan 8.230 nan 0.000 0.410 98 F N 0.370 120.353 119.950 0.055 0.000 2.518 98 F HA 0.496 5.033 4.527 0.017 0.000 0.338 98 F C 1.565 177.387 175.800 0.037 0.000 1.065 98 F CA -0.459 57.568 58.000 0.046 0.000 1.012 98 F CB 0.893 39.922 39.000 0.047 0.000 1.297 98 F HN 0.692 nan 8.300 nan 0.000 0.489 99 A N 0.035 123.016 122.820 0.268 0.000 1.972 99 A HA -0.138 4.192 4.320 0.017 0.000 0.219 99 A C 1.181 178.838 177.584 0.122 0.000 1.169 99 A CA 2.173 54.297 52.037 0.145 0.000 0.635 99 A CB -0.992 18.073 19.000 0.107 0.000 0.810 99 A HN 0.816 nan 8.150 nan 0.000 0.446 100 D N -3.849 116.637 120.400 0.142 0.000 2.503 100 D HA 0.441 5.092 4.640 0.017 0.000 0.218 100 D C 0.510 176.885 176.300 0.125 0.000 1.183 100 D CA 0.664 54.724 54.000 0.099 0.000 0.827 100 D CB 0.299 41.131 40.800 0.053 0.000 1.034 100 D HN 0.485 nan 8.370 nan 0.000 0.510 101 G N -0.207 108.725 108.800 0.220 0.000 2.427 101 G HA2 0.475 4.445 3.960 0.017 0.000 0.306 101 G HA3 0.475 4.445 3.960 0.017 0.000 0.306 101 G C -2.102 173.032 174.900 0.389 0.000 1.280 101 G CA -0.703 44.548 45.100 0.252 0.000 0.837 101 G HN 0.369 nan 8.290 nan 0.000 0.482 102 Q N -1.041 118.986 119.800 0.378 0.000 2.377 102 Q HA 0.698 5.049 4.340 0.017 0.000 0.279 102 Q C -1.784 174.401 176.000 0.308 0.000 1.049 102 Q CA -0.967 54.966 55.803 0.217 0.000 0.825 102 Q CB 2.609 31.385 28.738 0.064 0.000 1.401 102 Q HN 0.631 nan 8.270 nan 0.000 0.404 103 L N 4.119 125.443 121.223 0.169 0.000 2.265 103 L HA 0.537 4.888 4.340 0.017 0.000 0.289 103 L C -1.208 175.823 176.870 0.268 0.000 1.033 103 L CA -0.827 54.223 54.840 0.351 0.000 0.814 103 L CB 0.713 43.023 42.059 0.418 0.000 1.203 103 L HN 0.726 nan 8.230 nan 0.000 0.423 104 I N 5.022 125.766 120.570 0.289 0.000 2.336 104 I HA 0.171 4.352 4.170 0.017 0.000 0.292 104 I C -0.945 175.345 176.117 0.289 0.000 0.991 104 I CA -0.649 60.781 61.300 0.217 0.000 1.227 104 I CB 1.483 39.540 38.000 0.095 0.000 1.366 104 I HN 0.479 nan 8.210 nan 0.000 0.466 105 Y N 6.912 127.268 120.300 0.093 0.000 2.328 105 Y HA 0.703 5.262 4.550 0.016 0.000 0.337 105 Y C -0.289 175.522 175.900 -0.148 0.000 1.008 105 Y CA -0.693 57.342 58.100 -0.108 0.000 1.129 105 Y CB 1.167 39.499 38.460 -0.214 0.000 1.185 105 Y HN 0.606 nan 8.280 nan 0.000 0.476 106 A N 5.246 127.466 122.820 -1.001 0.000 2.423 106 A HA 0.535 4.865 4.320 0.017 0.000 0.304 106 A C -0.792 176.278 177.584 -0.856 0.000 1.104 106 A CA -0.438 51.155 52.037 -0.739 0.000 0.757 106 A CB 1.694 20.452 19.000 -0.402 0.000 1.313 106 A HN 0.815 nan 8.150 nan 0.000 0.423 107 D N -0.905 119.249 120.400 -0.410 0.000 3.100 107 D HA 0.472 5.123 4.640 0.017 0.000 0.197 107 D C 0.701 176.864 176.300 -0.228 0.000 1.362 107 D CA 1.350 55.215 54.000 -0.225 0.000 1.477 107 D CB 1.331 42.165 40.800 0.056 0.000 1.048 107 D HN 0.684 nan 8.370 nan 0.000 0.186 108 V N -0.200 119.564 119.914 -0.249 0.000 0.421 108 V HA -0.150 3.980 4.120 0.017 0.000 0.092 108 V C 1.280 177.044 176.094 -0.549 0.000 2.632 108 V CA 0.549 62.433 62.300 -0.693 0.000 3.758 108 V CB -0.660 30.828 31.823 -0.557 0.000 1.023 108 V HN 0.194 nan 8.190 nan 0.000 1.076 109 R N 1.164 121.372 120.500 -0.486 0.000 2.310 109 R HA 0.233 4.584 4.340 0.017 0.000 0.202 109 R C 0.603 176.670 176.300 -0.389 0.000 0.933 109 R CA 0.499 56.222 56.100 -0.628 0.000 1.054 109 R CB -0.045 29.505 30.300 -1.250 0.000 0.985 109 R HN 0.633 nan 8.270 nan 0.000 0.489 110 K N -0.268 120.012 120.400 -0.200 0.000 3.069 110 K HA -0.195 4.136 4.320 0.017 0.000 0.267 110 K C -0.038 176.726 176.600 0.273 0.000 1.082 110 K CA 0.483 56.724 56.287 -0.078 0.000 0.782 110 K CB -1.182 31.134 32.500 -0.306 0.000 1.230 110 K HN 0.122 nan 8.250 nan 0.000 0.488 111 F N 0.374 120.342 119.950 0.029 0.000 2.387 111 F HA 0.086 4.622 4.527 0.014 0.000 0.294 111 F C 2.173 178.023 175.800 0.083 0.000 1.093 111 F CA 0.643 58.669 58.000 0.043 0.000 1.420 111 F CB -0.619 38.398 39.000 0.027 0.000 1.086 111 F HN 0.177 nan 8.300 nan 0.000 0.531 112 G N 0.531 109.543 108.800 0.353 0.000 2.484 112 G HA2 0.328 4.298 3.960 0.017 0.000 0.235 112 G HA3 0.328 4.298 3.960 0.017 0.000 0.235 112 G C -0.050 174.975 174.900 0.208 0.000 1.282 112 G CA 0.334 45.627 45.100 0.321 0.000 0.857 112 G HN 0.277 nan 8.290 nan 0.000 0.571 113 T N -1.665 113.012 114.554 0.205 0.000 2.903 113 T HA 0.597 4.957 4.350 0.017 0.000 0.299 113 T C -1.541 173.387 174.700 0.380 0.000 1.093 113 T CA -0.941 61.284 62.100 0.208 0.000 1.002 113 T CB 1.950 70.928 68.868 0.184 0.000 1.127 113 T HN 0.501 nan 8.240 nan 0.000 0.488 114 W N 0.926 122.234 121.300 0.013 0.000 2.739 114 W HA 0.662 5.332 4.660 0.016 0.000 0.331 114 W C -0.527 176.003 176.519 0.018 0.000 1.049 114 W CA -0.752 56.600 57.345 0.011 0.000 1.234 114 W CB 1.734 31.177 29.460 -0.029 0.000 1.404 114 W HN 0.864 nan 8.180 nan 0.000 0.477 115 E N 2.660 122.941 120.200 0.134 0.000 2.275 115 E HA 0.366 4.727 4.350 0.017 0.000 0.270 115 E C -1.560 174.998 176.600 -0.070 0.000 0.882 115 E CA -1.230 55.191 56.400 0.035 0.000 0.758 115 E CB 2.765 32.468 29.700 0.004 0.000 1.195 115 E HN 0.144 nan 8.360 nan 0.000 0.419 116 L N 4.057 125.234 121.223 -0.076 0.000 2.276 116 L HA 0.516 4.866 4.340 0.017 0.000 0.286 116 L C -1.378 175.448 176.870 -0.074 0.000 1.061 116 L CA -0.257 54.505 54.840 -0.131 0.000 0.807 116 L CB 0.634 42.546 42.059 -0.244 0.000 1.177 116 L HN 0.477 nan 8.230 nan 0.000 0.429 117 I N 2.836 123.406 120.570 0.001 0.000 2.730 117 I HA 0.435 4.615 4.170 0.017 0.000 0.298 117 I C -0.229 176.033 176.117 0.242 0.000 1.089 117 I CA -0.205 61.129 61.300 0.058 0.000 1.041 117 I CB 2.434 40.353 38.000 -0.135 0.000 1.235 117 I HN 0.690 nan 8.210 nan 0.000 0.423 118 S N 2.085 117.906 115.700 0.203 0.000 2.565 118 S HA 0.197 4.678 4.470 0.017 0.000 0.276 118 S C 1.044 175.624 174.600 -0.032 0.000 1.326 118 S CA -0.352 57.859 58.200 0.019 0.000 1.045 118 S CB 0.890 64.058 63.200 -0.054 0.000 0.918 118 S HN 0.699 nan 8.310 nan 0.000 0.505 119 T N 1.913 116.413 114.554 -0.090 0.000 2.653 119 T HA -0.214 4.147 4.350 0.017 0.000 0.268 119 T C 1.494 176.177 174.700 -0.030 0.000 1.035 119 T CA 2.005 64.075 62.100 -0.050 0.000 1.154 119 T CB -0.771 68.058 68.868 -0.066 0.000 0.862 119 T HN 0.956 nan 8.240 nan 0.000 0.441 120 D N 0.945 121.320 120.400 -0.042 0.000 2.403 120 D HA -0.139 4.511 4.640 0.017 0.000 0.227 120 D C 1.320 177.620 176.300 -0.001 0.000 0.995 120 D CA 0.722 54.710 54.000 -0.020 0.000 0.928 120 D CB -0.145 40.638 40.800 -0.028 0.000 0.887 120 D HN 0.480 nan 8.370 nan 0.000 0.529 121 Q N -0.320 119.480 119.800 0.001 0.000 2.189 121 Q HA 0.116 4.466 4.340 0.017 0.000 0.223 121 Q C 2.005 178.014 176.000 0.015 0.000 0.828 121 Q CA -0.244 55.568 55.803 0.015 0.000 0.967 121 Q CB 1.274 30.022 28.738 0.018 0.000 1.139 121 Q HN 0.089 nan 8.270 nan 0.000 0.497 122 V N 1.296 121.218 119.914 0.013 0.000 2.214 122 V HA -0.328 3.803 4.120 0.017 0.000 0.244 122 V C 2.186 178.361 176.094 0.135 0.000 1.045 122 V CA 1.883 64.205 62.300 0.037 0.000 0.993 122 V CB -0.625 31.258 31.823 0.101 0.000 0.633 122 V HN 0.393 nan 8.190 nan 0.000 0.449 123 L N 0.815 122.135 121.223 0.163 0.000 1.997 123 L HA -0.154 4.197 4.340 0.017 0.000 0.216 123 L C 0.276 177.222 176.870 0.128 0.000 1.074 123 L CA 2.177 57.126 54.840 0.182 0.000 0.763 123 L CB -2.301 39.824 42.059 0.109 0.000 0.890 123 L HN 0.401 nan 8.230 nan 0.000 0.434 124 P HA -0.237 nan 4.420 nan 0.000 0.223 124 P C 1.265 178.577 177.300 0.019 0.000 1.144 124 P CA 1.502 64.629 63.100 0.044 0.000 0.783 124 P CB -0.082 31.639 31.700 0.035 0.000 0.771 125 Y N 0.361 120.574 120.300 -0.145 0.000 2.130 125 Y HA -0.146 4.415 4.550 0.018 0.000 0.287 125 Y C 2.190 177.890 175.900 -0.334 0.000 1.124 125 Y CA 1.646 59.566 58.100 -0.299 0.000 1.118 125 Y CB -1.045 37.102 38.460 -0.522 0.000 0.994 125 Y HN -0.282 nan 8.280 nan 0.000 0.497 126 F N 0.037 119.964 119.950 -0.039 0.000 2.186 126 F HA -0.147 4.389 4.527 0.016 0.000 0.299 126 F C 2.189 177.908 175.800 -0.135 0.000 1.090 126 F CA 1.225 59.123 58.000 -0.170 0.000 1.307 126 F CB -0.925 38.026 39.000 -0.082 0.000 1.019 126 F HN 0.044 nan 8.300 nan 0.000 0.489 127 L N -0.097 121.180 121.223 0.090 0.000 2.201 127 L HA -0.183 4.168 4.340 0.017 0.000 0.212 127 L C 2.396 179.260 176.870 -0.009 0.000 1.105 127 L CA 1.240 56.106 54.840 0.045 0.000 0.775 127 L CB -0.514 41.574 42.059 0.049 0.000 0.913 127 L HN 0.105 nan 8.230 nan 0.000 0.440 128 K N 0.609 120.969 120.400 -0.067 0.000 2.296 128 K HA -0.084 4.247 4.320 0.017 0.000 0.200 128 K C 1.596 178.127 176.600 -0.115 0.000 1.048 128 K CA 0.809 57.044 56.287 -0.088 0.000 0.966 128 K CB 0.255 32.688 32.500 -0.112 0.000 0.754 128 K HN 0.223 nan 8.250 nan 0.000 0.466 129 K N 0.622 120.922 120.400 -0.165 0.000 2.404 129 K HA 0.079 4.409 4.320 0.017 0.000 0.194 129 K C -0.271 176.319 176.600 -0.017 0.000 1.023 129 K CA 0.077 56.287 56.287 -0.129 0.000 1.094 129 K CB 0.395 32.751 32.500 -0.240 0.000 0.841 129 K HN 0.049 nan 8.250 nan 0.000 0.523 130 K N 1.241 121.642 120.400 0.001 0.000 3.069 130 K HA -0.153 4.177 4.320 0.017 0.000 0.267 130 K C -0.421 176.213 176.600 0.056 0.000 1.082 130 K CA 0.359 56.667 56.287 0.036 0.000 0.782 130 K CB -1.193 31.333 32.500 0.042 0.000 1.230 130 K HN 0.153 nan 8.250 nan 0.000 0.488 131 I N 1.396 122.005 120.570 0.065 0.000 2.533 131 I HA 0.024 4.204 4.170 0.017 0.000 0.284 131 I C 1.814 177.939 176.117 0.013 0.000 1.109 131 I CA 0.498 61.835 61.300 0.062 0.000 1.412 131 I CB -0.035 38.012 38.000 0.078 0.000 1.396 131 I HN 0.252 nan 8.210 nan 0.000 0.543 132 G N 8.613 117.407 108.800 -0.009 0.000 2.611 132 G HA2 0.326 4.297 3.960 0.017 0.000 0.273 132 G HA3 0.326 4.297 3.960 0.017 0.000 0.273 132 G C -2.391 172.447 174.900 -0.103 0.000 1.305 132 G CA -0.638 44.434 45.100 -0.045 0.000 1.010 132 G HN 0.500 nan 8.290 nan 0.000 0.509 133 P HA 0.184 nan 4.420 nan 0.000 0.271 133 P C -0.269 176.880 177.300 -0.251 0.000 1.218 133 P CA -0.260 62.754 63.100 -0.144 0.000 0.780 133 P CB 1.237 32.898 31.700 -0.066 0.000 0.901 134 E N 3.169 123.250 120.200 -0.199 0.000 2.436 134 E HA 0.040 4.400 4.350 0.017 0.000 0.262 134 E C -1.670 174.750 176.600 -0.299 0.000 1.063 134 E CA -1.350 54.916 56.400 -0.223 0.000 0.944 134 E CB -0.277 29.327 29.700 -0.159 0.000 0.950 134 E HN 0.345 nan 8.360 nan 0.000 0.444 135 P HA 0.057 nan 4.420 nan 0.000 0.225 135 P C -1.151 175.992 177.300 -0.262 0.000 1.813 135 P CA -0.117 62.750 63.100 -0.387 0.000 1.013 135 P CB -0.385 31.093 31.700 -0.370 0.000 1.961 136 T N -2.316 112.132 114.554 -0.175 0.000 2.916 136 T HA 0.343 4.704 4.350 0.017 0.000 0.292 136 T C 0.765 175.415 174.700 -0.082 0.000 1.055 136 T CA -0.611 61.404 62.100 -0.141 0.000 1.009 136 T CB 0.834 69.677 68.868 -0.042 0.000 1.118 136 T HN -0.068 nan 8.240 nan 0.000 0.497 137 Y N 0.898 121.222 120.300 0.041 0.000 2.403 137 Y HA -0.076 4.485 4.550 0.019 0.000 0.291 137 Y C 2.696 178.647 175.900 0.085 0.000 1.143 137 Y CA 1.398 59.547 58.100 0.081 0.000 1.257 137 Y CB -0.182 38.313 38.460 0.058 0.000 0.984 137 Y HN 0.743 nan 8.280 nan 0.000 0.550 138 E N -0.422 119.889 120.200 0.186 0.000 2.086 138 E HA -0.117 4.243 4.350 0.017 0.000 0.190 138 E C 0.862 177.523 176.600 0.101 0.000 0.975 138 E CA 1.289 57.763 56.400 0.123 0.000 0.813 138 E CB -0.355 29.394 29.700 0.083 0.000 0.768 138 E HN 0.474 nan 8.360 nan 0.000 0.457 139 D N 0.216 120.667 120.400 0.085 0.000 2.301 139 D HA 0.019 4.670 4.640 0.017 0.000 0.206 139 D C 0.209 176.601 176.300 0.152 0.000 0.979 139 D CA 0.040 54.084 54.000 0.074 0.000 0.874 139 D CB -0.014 40.791 40.800 0.007 0.000 0.968 139 D HN 0.102 nan 8.370 nan 0.000 0.510 140 F N 3.267 123.187 119.950 -0.049 0.000 2.652 140 F HA 0.009 4.546 4.527 0.016 0.000 0.352 140 F C 0.542 176.410 175.800 0.113 0.000 1.259 140 F CA -0.892 57.069 58.000 -0.065 0.000 1.249 140 F CB 0.083 38.913 39.000 -0.283 0.000 1.628 140 F HN -0.271 nan 8.300 nan 0.000 0.654 141 D N 3.970 124.530 120.400 0.267 0.000 2.434 141 D HA -0.117 4.533 4.640 0.017 0.000 0.252 141 D C 1.042 177.362 176.300 0.034 0.000 1.185 141 D CA 0.421 54.498 54.000 0.128 0.000 0.886 141 D CB 1.037 41.908 40.800 0.118 0.000 1.148 141 D HN 0.670 nan 8.370 nan 0.000 0.483 142 E N 3.780 123.889 120.200 -0.152 0.000 2.110 142 E HA -0.210 4.150 4.350 0.017 0.000 0.193 142 E C 1.739 178.333 176.600 -0.010 0.000 0.988 142 E CA 0.828 57.060 56.400 -0.280 0.000 0.804 142 E CB 0.229 29.580 29.700 -0.582 0.000 0.745 142 E HN 0.495 nan 8.360 nan 0.000 0.458 143 K N 0.628 121.026 120.400 -0.003 0.000 2.002 143 K HA -0.153 4.177 4.320 0.017 0.000 0.209 143 K C 2.321 178.963 176.600 0.069 0.000 1.048 143 K CA 1.142 57.443 56.287 0.024 0.000 0.930 143 K CB -0.245 32.264 32.500 0.014 0.000 0.714 143 K HN 0.193 nan 8.250 nan 0.000 0.438 144 L N 0.596 121.881 121.223 0.104 0.000 2.042 144 L HA -0.208 4.143 4.340 0.017 0.000 0.210 144 L C 2.308 179.293 176.870 0.193 0.000 1.076 144 L CA 1.530 56.450 54.840 0.134 0.000 0.749 144 L CB -0.334 41.817 42.059 0.154 0.000 0.893 144 L HN 0.318 nan 8.230 nan 0.000 0.432 145 F N 0.548 120.534 119.950 0.060 0.000 2.069 145 F HA -0.341 4.196 4.527 0.016 0.000 0.298 145 F C 2.878 178.694 175.800 0.027 0.000 1.113 145 F CA 1.960 60.004 58.000 0.074 0.000 1.214 145 F CB -0.152 38.859 39.000 0.018 0.000 0.978 145 F HN -0.001 nan 8.300 nan 0.000 0.474 146 R N 0.615 121.104 120.500 -0.018 0.000 2.083 146 R HA -0.211 4.140 4.340 0.017 0.000 0.237 146 R C 2.089 178.331 176.300 -0.097 0.000 1.137 146 R CA 2.145 58.166 56.100 -0.131 0.000 0.951 146 R CB -0.512 29.762 30.300 -0.043 0.000 0.851 146 R HN 0.408 nan 8.270 nan 0.000 0.434 147 E N 0.361 120.547 120.200 -0.023 0.000 2.038 147 E HA -0.217 4.143 4.350 0.017 0.000 0.195 147 E C 2.079 178.680 176.600 0.001 0.000 1.000 147 E CA 1.812 58.211 56.400 -0.001 0.000 0.803 147 E CB 0.030 29.746 29.700 0.028 0.000 0.750 147 E HN 0.352 nan 8.360 nan 0.000 0.448 148 K N 0.367 120.775 120.400 0.014 0.000 2.103 148 K HA -0.141 4.190 4.320 0.017 0.000 0.207 148 K C 2.201 178.820 176.600 0.031 0.000 1.048 148 K CA 0.913 57.230 56.287 0.050 0.000 0.930 148 K CB -0.135 32.412 32.500 0.078 0.000 0.716 148 K HN 0.140 nan 8.250 nan 0.000 0.444 149 L N 0.116 121.266 121.223 -0.123 0.000 2.141 149 L HA -0.134 4.217 4.340 0.017 0.000 0.209 149 L C 2.502 179.350 176.870 -0.036 0.000 1.094 149 L CA 0.978 55.739 54.840 -0.132 0.000 0.763 149 L CB -0.177 41.665 42.059 -0.362 0.000 0.908 149 L HN 0.102 nan 8.230 nan 0.000 0.437 150 R N 0.181 120.658 120.500 -0.038 0.000 2.276 150 R HA -0.061 4.290 4.340 0.017 0.000 0.196 150 R C 2.058 178.363 176.300 0.008 0.000 0.961 150 R CA 0.564 56.655 56.100 -0.015 0.000 1.024 150 R CB 0.138 30.425 30.300 -0.022 0.000 0.940 150 R HN 0.092 nan 8.270 nan 0.000 0.480 151 K N -0.498 119.917 120.400 0.026 0.000 2.426 151 K HA 0.076 4.406 4.320 0.017 0.000 0.193 151 K C -0.277 176.345 176.600 0.035 0.000 1.028 151 K CA 0.180 56.486 56.287 0.032 0.000 1.047 151 K CB 0.365 32.892 32.500 0.044 0.000 0.821 151 K HN 0.036 nan 8.250 nan 0.000 0.513 152 S N -0.928 114.804 115.700 0.054 0.000 2.600 152 S HA 0.218 4.699 4.470 0.017 0.000 0.300 152 S C 0.487 175.096 174.600 0.016 0.000 1.087 152 S CA -0.627 57.591 58.200 0.029 0.000 0.965 152 S CB 1.773 65.006 63.200 0.056 0.000 1.089 152 S HN 0.235 nan 8.310 nan 0.000 0.496 153 T N -0.074 114.468 114.554 -0.020 0.000 3.044 153 T HA 0.367 4.728 4.350 0.017 0.000 0.260 153 T C 0.285 174.973 174.700 -0.020 0.000 1.019 153 T CA -0.311 61.781 62.100 -0.013 0.000 0.921 153 T CB -0.231 68.626 68.868 -0.019 0.000 1.053 153 T HN 0.519 nan 8.240 nan 0.000 0.533 154 K N 1.937 122.304 120.400 -0.056 0.000 2.380 154 K HA 0.212 4.543 4.320 0.017 0.000 0.267 154 K C 0.065 176.685 176.600 0.033 0.000 0.990 154 K CA 0.074 56.320 56.287 -0.068 0.000 0.946 154 K CB 0.561 32.912 32.500 -0.249 0.000 0.937 154 K HN 0.273 nan 8.250 nan 0.000 0.491 155 K N 1.528 121.954 120.400 0.043 0.000 2.237 155 K HA 0.005 4.336 4.320 0.017 0.000 0.270 155 K C 1.269 177.946 176.600 0.128 0.000 1.015 155 K CA -0.416 55.913 56.287 0.070 0.000 0.949 155 K CB 0.631 33.161 32.500 0.050 0.000 0.976 155 K HN 0.398 nan 8.250 nan 0.000 0.472 156 I N 3.371 124.013 120.570 0.121 0.000 2.069 156 I HA -0.337 3.844 4.170 0.017 0.000 0.237 156 I C 2.293 178.499 176.117 0.149 0.000 1.053 156 I CA 1.882 63.267 61.300 0.141 0.000 1.311 156 I CB -0.270 37.792 38.000 0.104 0.000 1.030 156 I HN 0.683 nan 8.210 nan 0.000 0.398 157 K N 0.228 120.693 120.400 0.109 0.000 2.001 157 K HA -0.188 4.142 4.320 0.017 0.000 0.214 157 K C -0.407 176.269 176.600 0.128 0.000 1.050 157 K CA 2.410 58.761 56.287 0.107 0.000 0.934 157 K CB -1.371 31.172 32.500 0.072 0.000 0.718 157 K HN 0.235 nan 8.250 nan 0.000 0.443 158 P HA -0.214 nan 4.420 nan 0.000 0.215 158 P C 1.114 178.534 177.300 0.200 0.000 1.163 158 P CA 1.208 64.382 63.100 0.122 0.000 0.894 158 P CB -0.198 31.551 31.700 0.082 0.000 0.791 159 Y N 0.165 120.498 120.300 0.056 0.000 2.165 159 Y HA -0.170 4.390 4.550 0.016 0.000 0.286 159 Y C 2.120 178.074 175.900 0.090 0.000 1.155 159 Y CA 1.105 59.244 58.100 0.065 0.000 1.164 159 Y CB -1.295 37.200 38.460 0.058 0.000 0.978 159 Y HN -0.141 nan 8.280 nan 0.000 0.513 160 L N -1.245 120.094 121.223 0.195 0.000 2.083 160 L HA -0.240 4.111 4.340 0.017 0.000 0.209 160 L C 2.228 179.163 176.870 0.108 0.000 1.083 160 L CA 0.500 55.402 54.840 0.104 0.000 0.752 160 L CB -0.614 41.515 42.059 0.118 0.000 0.899 160 L HN 0.149 nan 8.230 nan 0.000 0.433 161 L N -0.074 121.228 121.223 0.133 0.000 2.353 161 L HA -0.173 4.177 4.340 0.017 0.000 0.220 161 L C 2.311 179.252 176.870 0.119 0.000 1.133 161 L CA 1.499 56.406 54.840 0.113 0.000 0.798 161 L CB -0.790 41.333 42.059 0.107 0.000 0.922 161 L HN 0.285 nan 8.230 nan 0.000 0.445 162 E N -0.875 119.421 120.200 0.160 0.000 2.338 162 E HA -0.183 4.177 4.350 0.017 0.000 0.197 162 E C 0.528 177.208 176.600 0.133 0.000 1.007 162 E CA 0.349 56.848 56.400 0.165 0.000 0.849 162 E CB 0.148 30.005 29.700 0.261 0.000 0.774 162 E HN 0.381 nan 8.360 nan 0.000 0.506 163 Q N -1.836 118.024 119.800 0.099 0.000 2.342 163 Q HA -0.219 4.131 4.340 0.017 0.000 0.196 163 Q C 1.497 177.527 176.000 0.050 0.000 0.629 163 Q CA 1.762 57.604 55.803 0.065 0.000 1.365 163 Q CB -2.581 26.224 28.738 0.112 0.000 1.406 163 Q HN 0.566 nan 8.270 nan 0.000 0.840 164 T N -2.338 112.268 114.554 0.087 0.000 2.852 164 T HA 0.038 4.399 4.350 0.017 0.000 0.256 164 T C 1.826 176.552 174.700 0.044 0.000 1.038 164 T CA 1.119 63.275 62.100 0.094 0.000 1.141 164 T CB -0.287 68.700 68.868 0.200 0.000 0.869 164 T HN 0.160 nan 8.240 nan 0.000 0.439 165 L N 1.025 122.244 121.223 -0.007 0.000 2.291 165 L HA 0.441 4.792 4.340 0.017 0.000 0.214 165 L C 0.859 177.701 176.870 -0.046 0.000 1.120 165 L CA 0.402 55.279 54.840 0.062 0.000 0.799 165 L CB -0.646 41.475 42.059 0.104 0.000 0.925 165 L HN 0.364 nan 8.230 nan 0.000 0.446 166 V N -1.788 117.995 119.914 -0.218 0.000 3.174 166 V HA 0.749 4.879 4.120 0.017 0.000 0.280 166 V C -1.703 174.206 176.094 -0.308 0.000 1.554 166 V CA -0.585 61.399 62.300 -0.526 0.000 1.016 166 V CB 1.776 32.923 31.823 -1.126 0.000 1.197 166 V HN -0.002 nan 8.190 nan 0.000 0.453 167 A N 2.712 125.349 122.820 -0.304 0.000 2.325 167 A HA 0.895 5.225 4.320 0.017 0.000 0.333 167 A C 1.099 178.589 177.584 -0.156 0.000 1.155 167 A CA 0.310 52.251 52.037 -0.160 0.000 0.814 167 A CB 1.255 20.183 19.000 -0.120 0.000 1.206 167 A HN 2.731 nan 8.150 nan 0.000 0.482 168 G N 0.217 108.978 108.800 -0.065 0.000 2.278 168 G HA2 -0.152 3.819 3.960 0.017 0.000 0.210 168 G HA3 -0.152 3.819 3.960 0.017 0.000 0.210 168 G C 0.119 175.015 174.900 -0.007 0.000 1.000 168 G CA -0.013 45.055 45.100 -0.053 0.000 0.635 168 G HN 0.769 nan 8.290 nan 0.000 0.495 169 L N 1.907 123.125 121.223 -0.009 0.000 2.410 169 L HA 0.562 4.912 4.340 0.017 0.000 0.273 169 L C 1.246 178.166 176.870 0.083 0.000 1.144 169 L CA 0.421 55.293 54.840 0.054 0.000 0.863 169 L CB 0.914 42.993 42.059 0.034 0.000 1.140 169 L HN 0.336 nan 8.230 nan 0.000 0.463 170 G N 1.433 110.297 108.800 0.107 0.000 3.108 170 G HA2 0.121 4.092 3.960 0.017 0.000 0.268 170 G HA3 0.121 4.092 3.960 0.017 0.000 0.268 170 G C 0.415 175.322 174.900 0.012 0.000 1.361 170 G CA -0.495 44.641 45.100 0.059 0.000 1.047 170 G HN 0.551 nan 8.290 nan 0.000 0.540 171 N N -0.952 117.737 118.700 -0.017 0.000 2.104 171 N HA -0.106 4.644 4.740 0.017 0.000 0.190 171 N C 2.165 177.589 175.510 -0.143 0.000 1.024 171 N CA 1.368 54.415 53.050 -0.005 0.000 0.853 171 N CB -0.170 38.360 38.487 0.071 0.000 1.008 171 N HN 0.490 nan 8.380 nan 0.000 0.424 172 I N -0.897 119.367 120.570 -0.511 0.000 2.133 172 I HA -0.292 3.888 4.170 0.017 0.000 0.238 172 I C 1.343 177.147 176.117 -0.522 0.000 1.074 172 I CA 1.217 61.955 61.300 -0.936 0.000 1.342 172 I CB -0.498 36.677 38.000 -1.375 0.000 1.053 172 I HN 0.205 nan 8.210 nan 0.000 0.404 173 Y N -0.429 119.790 120.300 -0.134 0.000 2.497 173 Y HA -0.126 4.436 4.550 0.020 0.000 0.292 173 Y C 2.460 178.368 175.900 0.012 0.000 1.137 173 Y CA 0.274 58.344 58.100 -0.050 0.000 1.285 173 Y CB -0.280 38.146 38.460 -0.057 0.000 0.991 173 Y HN -0.031 nan 8.280 nan 0.000 0.556 174 V N -0.024 119.964 119.914 0.122 0.000 2.407 174 V HA -0.220 3.911 4.120 0.017 0.000 0.245 174 V C 1.416 177.604 176.094 0.156 0.000 1.041 174 V CA 1.954 64.335 62.300 0.134 0.000 1.040 174 V CB -0.210 31.681 31.823 0.114 0.000 0.671 174 V HN 0.309 nan 8.190 nan 0.000 0.455 175 D N -0.487 120.007 120.400 0.157 0.000 2.144 175 D HA -0.121 4.530 4.640 0.017 0.000 0.200 175 D C 2.277 178.717 176.300 0.233 0.000 0.978 175 D CA 0.910 55.040 54.000 0.217 0.000 0.833 175 D CB -0.058 40.914 40.800 0.288 0.000 0.961 175 D HN 0.394 nan 8.370 nan 0.000 0.470 176 E N 0.274 120.585 120.200 0.185 0.000 2.028 176 E HA -0.086 4.274 4.350 0.017 0.000 0.191 176 E C 2.448 179.227 176.600 0.298 0.000 0.988 176 E CA 0.334 56.866 56.400 0.219 0.000 0.799 176 E CB -0.552 29.261 29.700 0.189 0.000 0.755 176 E HN 0.139 nan 8.360 nan 0.000 0.447 177 V N 1.993 122.048 119.914 0.236 0.000 2.233 177 V HA -0.266 3.864 4.120 0.017 0.000 0.247 177 V C 2.611 178.830 176.094 0.207 0.000 1.050 177 V CA 1.642 64.061 62.300 0.199 0.000 1.010 177 V CB -0.630 31.283 31.823 0.150 0.000 0.637 177 V HN 0.222 nan 8.190 nan 0.000 0.444 178 L N -1.628 119.720 121.223 0.208 0.000 2.127 178 L HA -0.238 4.113 4.340 0.017 0.000 0.211 178 L C 2.257 179.261 176.870 0.222 0.000 1.089 178 L CA 2.154 57.106 54.840 0.187 0.000 0.757 178 L CB -0.528 41.628 42.059 0.162 0.000 0.899 178 L HN 0.599 nan 8.230 nan 0.000 0.434 179 W N 0.669 122.035 121.300 0.109 0.000 2.441 179 W HA -0.167 4.501 4.660 0.013 0.000 0.302 179 W C 2.239 178.815 176.519 0.095 0.000 1.191 179 W CA 0.722 58.134 57.345 0.113 0.000 1.327 179 W CB -0.176 29.353 29.460 0.116 0.000 1.128 179 W HN -0.015 nan 8.180 nan 0.000 0.522 180 L N 1.706 123.105 121.223 0.293 0.000 2.261 180 L HA -0.018 4.333 4.340 0.017 0.000 0.216 180 L C 1.943 178.754 176.870 -0.097 0.000 1.114 180 L CA 2.457 57.325 54.840 0.047 0.000 0.777 180 L CB -0.941 41.261 42.059 0.237 0.000 0.910 180 L HN 0.118 nan 8.230 nan 0.000 0.440 181 A N -1.623 121.180 122.820 -0.028 0.000 2.387 181 A HA 0.183 4.514 4.320 0.017 0.000 0.234 181 A C 1.084 178.636 177.584 -0.053 0.000 1.253 181 A CA -0.008 52.016 52.037 -0.021 0.000 0.894 181 A CB -0.293 18.737 19.000 0.050 0.000 0.963 181 A HN 0.410 nan 8.150 nan 0.000 0.508 182 K N -0.634 119.685 120.400 -0.134 0.000 3.069 182 K HA -0.171 4.159 4.320 0.017 0.000 0.267 182 K C -0.705 175.897 176.600 0.004 0.000 1.082 182 K CA 0.957 57.176 56.287 -0.114 0.000 0.782 182 K CB -1.671 30.756 32.500 -0.122 0.000 1.230 182 K HN 0.614 nan 8.250 nan 0.000 0.488 183 I N 0.920 121.518 120.570 0.047 0.000 2.377 183 I HA 0.135 4.316 4.170 0.017 0.000 0.293 183 I C 0.855 177.037 176.117 0.108 0.000 0.987 183 I CA -0.899 60.450 61.300 0.082 0.000 1.185 183 I CB 1.120 39.168 38.000 0.080 0.000 1.341 183 I HN 0.114 nan 8.210 nan 0.000 0.455 184 H N 8.681 127.757 119.070 0.010 0.000 2.803 184 H HA 0.118 4.680 4.556 0.010 0.000 0.330 184 H C -1.612 173.673 175.328 -0.072 0.000 1.057 184 H CA -1.308 54.704 56.048 -0.061 0.000 1.458 184 H CB 1.723 31.421 29.762 -0.106 0.000 1.470 184 H HN 0.381 nan 8.280 nan 0.000 0.560 185 P HA -0.163 nan 4.420 nan 0.000 0.220 185 P C 0.338 177.619 177.300 -0.031 0.000 1.144 185 P CA 1.328 64.344 63.100 -0.140 0.000 0.800 185 P CB 0.296 31.864 31.700 -0.219 0.000 0.772 186 E N -0.843 119.400 120.200 0.071 0.000 2.481 186 E HA 0.039 4.400 4.350 0.017 0.000 0.198 186 E C 0.567 177.224 176.600 0.094 0.000 1.027 186 E CA -0.344 56.119 56.400 0.105 0.000 0.900 186 E CB 0.019 29.793 29.700 0.123 0.000 0.993 186 E HN 0.051 nan 8.360 nan 0.000 0.482 187 K N 2.570 123.036 120.400 0.111 0.000 2.451 187 K HA -0.038 4.293 4.320 0.017 0.000 0.280 187 K C -0.527 176.104 176.600 0.053 0.000 1.020 187 K CA 0.362 56.687 56.287 0.064 0.000 1.008 187 K CB 0.296 32.840 32.500 0.074 0.000 0.917 187 K HN -0.076 nan 8.250 nan 0.000 0.478 188 E N 2.795 123.015 120.200 0.033 0.000 2.257 188 E HA -0.031 4.329 4.350 0.017 0.000 0.278 188 E C 0.854 177.477 176.600 0.037 0.000 1.049 188 E CA 0.202 56.622 56.400 0.034 0.000 0.876 188 E CB 0.648 30.358 29.700 0.016 0.000 1.035 188 E HN 0.857 nan 8.360 nan 0.000 0.419 189 T N 1.075 115.665 114.554 0.060 0.000 2.714 189 T HA -0.301 4.060 4.350 0.017 0.000 0.268 189 T C 1.419 176.126 174.700 0.012 0.000 1.036 189 T CA 1.807 63.934 62.100 0.045 0.000 1.148 189 T CB -0.259 68.672 68.868 0.104 0.000 0.856 189 T HN 0.545 nan 8.240 nan 0.000 0.462 190 N N 1.466 120.177 118.700 0.018 0.000 2.609 190 N HA -0.106 4.645 4.740 0.017 0.000 0.190 190 N C 1.512 177.021 175.510 -0.002 0.000 1.157 190 N CA 0.793 53.845 53.050 0.004 0.000 0.918 190 N CB -0.401 38.090 38.487 0.007 0.000 0.978 190 N HN 0.690 nan 8.380 nan 0.000 0.448 191 Q N -0.109 119.691 119.800 0.001 0.000 2.378 191 Q HA 0.284 4.634 4.340 0.017 0.000 0.216 191 Q C 0.182 176.181 176.000 -0.002 0.000 0.892 191 Q CA -0.271 55.531 55.803 -0.001 0.000 0.931 191 Q CB 0.713 29.452 28.738 0.001 0.000 1.086 191 Q HN 0.327 nan 8.270 nan 0.000 0.528 192 L N 2.370 123.590 121.223 -0.004 0.000 2.540 192 L HA -0.023 4.327 4.340 0.017 0.000 0.276 192 L C 0.147 177.012 176.870 -0.007 0.000 1.212 192 L CA -0.070 54.768 54.840 -0.004 0.000 0.893 192 L CB 0.102 42.152 42.059 -0.015 0.000 1.138 192 L HN 0.108 nan 8.230 nan 0.000 0.491 193 I N 3.105 123.677 120.570 0.002 0.000 2.662 193 I HA 0.036 4.216 4.170 0.017 0.000 0.291 193 I C 1.562 177.683 176.117 0.008 0.000 1.046 193 I CA -0.205 61.096 61.300 0.002 0.000 1.361 193 I CB 0.775 38.779 38.000 0.006 0.000 1.429 193 I HN 0.641 nan 8.210 nan 0.000 0.558 194 E N 2.890 123.091 120.200 0.002 0.000 2.049 194 E HA -0.236 4.124 4.350 0.017 0.000 0.198 194 E C 1.939 178.567 176.600 0.048 0.000 1.007 194 E CA 1.963 58.368 56.400 0.010 0.000 0.809 194 E CB -0.616 29.076 29.700 -0.013 0.000 0.749 194 E HN 0.761 nan 8.360 nan 0.000 0.450 195 S N 0.823 116.545 115.700 0.038 0.000 2.402 195 S HA -0.148 4.333 4.470 0.017 0.000 0.233 195 S C 2.251 176.915 174.600 0.106 0.000 1.030 195 S CA 1.581 59.825 58.200 0.073 0.000 1.003 195 S CB -0.306 62.917 63.200 0.040 0.000 0.813 195 S HN 0.101 nan 8.310 nan 0.000 0.477 196 S N 1.717 117.459 115.700 0.071 0.000 2.357 196 S HA 0.177 4.658 4.470 0.017 0.000 0.221 196 S C 1.796 176.456 174.600 0.099 0.000 1.031 196 S CA 1.151 59.393 58.200 0.069 0.000 0.982 196 S CB -0.490 62.736 63.200 0.045 0.000 0.853 196 S HN 0.530 nan 8.310 nan 0.000 0.458 197 I N 0.911 121.535 120.570 0.090 0.000 2.163 197 I HA -0.268 3.912 4.170 0.017 0.000 0.243 197 I C 2.471 178.720 176.117 0.220 0.000 1.085 197 I CA 1.837 63.208 61.300 0.118 0.000 1.347 197 I CB -0.481 37.529 38.000 0.017 0.000 1.044 197 I HN 0.369 nan 8.210 nan 0.000 0.408 198 H N 1.076 120.188 119.070 0.071 0.000 2.352 198 H HA -0.190 4.376 4.556 0.018 0.000 0.299 198 H C 2.119 177.510 175.328 0.105 0.000 1.097 198 H CA 1.741 57.817 56.048 0.047 0.000 1.311 198 H CB -0.139 29.623 29.762 -0.000 0.000 1.377 198 H HN 0.233 nan 8.280 nan 0.000 0.504 199 L N -0.462 120.786 121.223 0.042 0.000 2.093 199 L HA -0.102 4.248 4.340 0.017 0.000 0.208 199 L C 2.216 179.100 176.870 0.024 0.000 1.085 199 L CA 1.255 56.089 54.840 -0.011 0.000 0.755 199 L CB -0.315 41.773 42.059 0.048 0.000 0.904 199 L HN 0.408 nan 8.230 nan 0.000 0.435 200 L N -0.214 121.073 121.223 0.106 0.000 1.994 200 L HA -0.281 4.069 4.340 0.017 0.000 0.208 200 L C 2.736 179.689 176.870 0.138 0.000 1.071 200 L CA 2.073 57.010 54.840 0.162 0.000 0.745 200 L CB -1.090 41.127 42.059 0.264 0.000 0.892 200 L HN 0.360 nan 8.230 nan 0.000 0.431 201 H N -0.494 118.591 119.070 0.025 0.000 2.319 201 H HA -0.199 4.367 4.556 0.017 0.000 0.297 201 H C 1.607 176.777 175.328 -0.264 0.000 1.097 201 H CA 2.324 58.185 56.048 -0.312 0.000 1.285 201 H CB -0.148 29.349 29.762 -0.441 0.000 1.368 201 H HN 0.426 nan 8.280 nan 0.000 0.495 202 D N -0.060 120.318 120.400 -0.038 0.000 2.144 202 D HA -0.076 4.575 4.640 0.017 0.000 0.200 202 D C 2.459 178.712 176.300 -0.079 0.000 0.978 202 D CA 1.171 55.136 54.000 -0.059 0.000 0.833 202 D CB -0.232 40.548 40.800 -0.033 0.000 0.961 202 D HN 0.314 nan 8.370 nan 0.000 0.470 203 S N 0.309 115.989 115.700 -0.034 0.000 2.399 203 S HA -0.067 4.413 4.470 0.017 0.000 0.231 203 S C 2.132 176.718 174.600 -0.023 0.000 1.022 203 S CA 0.379 58.580 58.200 0.003 0.000 0.983 203 S CB -0.032 63.195 63.200 0.045 0.000 0.803 203 S HN 0.264 nan 8.310 nan 0.000 0.480 204 I N 1.541 122.077 120.570 -0.057 0.000 2.090 204 I HA -0.208 3.972 4.170 0.017 0.000 0.236 204 I C 2.110 178.128 176.117 -0.165 0.000 1.064 204 I CA 1.399 62.650 61.300 -0.082 0.000 1.324 204 I CB -0.475 37.490 38.000 -0.058 0.000 1.044 204 I HN 0.236 nan 8.210 nan 0.000 0.399 205 I N 0.547 120.960 120.570 -0.263 0.000 2.194 205 I HA -0.345 3.835 4.170 0.017 0.000 0.246 205 I C 2.625 178.607 176.117 -0.226 0.000 1.093 205 I CA 1.770 62.860 61.300 -0.350 0.000 1.355 205 I CB -0.584 36.982 38.000 -0.724 0.000 1.046 205 I HN 0.375 nan 8.210 nan 0.000 0.413 206 E N 1.772 121.887 120.200 -0.141 0.000 2.023 206 E HA -0.241 4.120 4.350 0.017 0.000 0.196 206 E C 2.373 178.945 176.600 -0.047 0.000 1.003 206 E CA 1.583 57.961 56.400 -0.037 0.000 0.809 206 E CB -0.118 29.595 29.700 0.021 0.000 0.755 206 E HN 0.433 nan 8.360 nan 0.000 0.449 207 I N 0.762 121.305 120.570 -0.044 0.000 2.286 207 I HA -0.266 3.915 4.170 0.017 0.000 0.248 207 I C 2.330 178.337 176.117 -0.183 0.000 1.115 207 I CA 0.885 62.158 61.300 -0.045 0.000 1.392 207 I CB -0.065 37.957 38.000 0.038 0.000 1.065 207 I HN 0.291 nan 8.210 nan 0.000 0.418 208 L N -0.366 120.710 121.223 -0.245 0.000 2.217 208 L HA -0.197 4.154 4.340 0.017 0.000 0.211 208 L C 2.462 179.169 176.870 -0.271 0.000 1.107 208 L CA 0.791 55.407 54.840 -0.374 0.000 0.783 208 L CB -0.434 41.436 42.059 -0.315 0.000 0.919 208 L HN 0.246 nan 8.230 nan 0.000 0.442 209 Q N 0.566 120.259 119.800 -0.178 0.000 2.096 209 Q HA -0.163 4.188 4.340 0.017 0.000 0.197 209 Q C 2.127 178.072 176.000 -0.092 0.000 0.964 209 Q CA 1.423 57.155 55.803 -0.117 0.000 0.838 209 Q CB 0.008 28.704 28.738 -0.069 0.000 0.906 209 Q HN 0.260 nan 8.270 nan 0.000 0.444 210 K N -0.697 119.656 120.400 -0.079 0.000 2.097 210 K HA -0.103 4.228 4.320 0.017 0.000 0.206 210 K C 1.780 178.344 176.600 -0.061 0.000 1.049 210 K CA 1.228 57.489 56.287 -0.043 0.000 0.933 210 K CB -0.186 32.307 32.500 -0.012 0.000 0.717 210 K HN 0.202 nan 8.250 nan 0.000 0.442 211 A N 1.251 123.991 122.820 -0.133 0.000 1.898 211 A HA -0.096 4.235 4.320 0.017 0.000 0.216 211 A C 2.046 179.566 177.584 -0.107 0.000 1.181 211 A CA 1.300 53.251 52.037 -0.144 0.000 0.620 211 A CB -0.508 18.231 19.000 -0.435 0.000 0.819 211 A HN 0.336 nan 8.150 nan 0.000 0.442 212 I N 0.536 121.027 120.570 -0.131 0.000 2.163 212 I HA -0.337 3.843 4.170 0.017 0.000 0.243 212 I C 2.472 178.560 176.117 -0.048 0.000 1.085 212 I CA 2.036 63.283 61.300 -0.088 0.000 1.347 212 I CB -0.364 37.580 38.000 -0.093 0.000 1.044 212 I HN 0.456 nan 8.210 nan 0.000 0.408 213 K N 1.213 121.588 120.400 -0.041 0.000 2.211 213 K HA -0.098 4.233 4.320 0.017 0.000 0.203 213 K C 1.678 178.272 176.600 -0.010 0.000 1.050 213 K CA 1.267 57.541 56.287 -0.022 0.000 0.945 213 K CB -0.326 32.164 32.500 -0.016 0.000 0.732 213 K HN 0.364 nan 8.250 nan 0.000 0.451 214 L N 0.987 122.206 121.223 -0.008 0.000 2.627 214 L HA 0.158 4.508 4.340 0.017 0.000 0.232 214 L C 0.806 177.683 176.870 0.012 0.000 1.150 214 L CA 0.340 55.184 54.840 0.007 0.000 0.917 214 L CB -0.273 41.796 42.059 0.017 0.000 1.104 214 L HN 0.597 nan 8.230 nan 0.000 0.445 215 G N 0.048 108.851 108.800 0.005 0.000 2.155 215 G HA2 -0.180 3.790 3.960 0.017 0.000 0.257 215 G HA3 -0.180 3.790 3.960 0.017 0.000 0.257 215 G C 0.701 175.616 174.900 0.025 0.000 0.983 215 G CA 0.229 45.336 45.100 0.011 0.000 0.676 215 G HN 0.841 nan 8.290 nan 0.000 0.528 216 G N -1.716 107.103 108.800 0.032 0.000 2.814 216 G HA2 0.263 4.234 3.960 0.017 0.000 0.677 216 G HA3 0.263 4.234 3.960 0.017 0.000 0.677 216 G C 0.179 175.135 174.900 0.093 0.000 1.429 216 G CA 0.193 45.340 45.100 0.078 0.000 0.868 216 G HN 1.604 nan 8.290 nan 0.000 0.553 233 N N 1.423 120.127 118.700 0.007 0.000 2.463 233 N HA 0.044 4.795 4.740 0.017 0.000 0.181 233 N C 0.137 175.645 175.510 -0.003 0.000 1.078 233 N CA 0.701 53.751 53.050 -0.000 0.000 0.902 233 N CB 0.404 38.894 38.487 0.004 0.000 0.970 233 N HN 0.428 nan 8.380 nan 0.000 0.451 234 E N 0.248 120.451 120.200 0.005 0.000 2.789 234 E HA 0.208 4.569 4.350 0.017 0.000 0.208 234 E C -0.462 176.132 176.600 -0.011 0.000 0.988 234 E CA -0.134 56.268 56.400 0.004 0.000 1.092 234 E CB 0.684 30.401 29.700 0.027 0.000 1.066 234 E HN 0.161 nan 8.360 nan 0.000 0.465 235 L N 1.761 122.964 121.223 -0.035 0.000 2.290 235 L HA 0.162 4.512 4.340 0.017 0.000 0.284 235 L C 1.441 178.214 176.870 -0.162 0.000 1.078 235 L CA -0.210 54.590 54.840 -0.066 0.000 0.815 235 L CB 1.001 43.036 42.059 -0.040 0.000 1.162 235 L HN 0.030 nan 8.230 nan 0.000 0.435 236 Q N 2.389 122.017 119.800 -0.287 0.000 2.376 236 Q HA 0.002 4.353 4.340 0.017 0.000 0.206 236 Q C 1.293 176.942 176.000 -0.586 0.000 0.921 236 Q CA 0.844 56.306 55.803 -0.568 0.000 0.911 236 Q CB 0.902 28.940 28.738 -1.166 0.000 1.032 236 Q HN 0.835 nan 8.270 nan 0.000 0.510 237 V N -5.194 114.483 119.914 -0.395 0.000 3.264 237 V HA 0.215 4.345 4.120 0.017 0.000 0.262 237 V C 0.311 176.285 176.094 -0.200 0.000 1.616 237 V CA -0.518 61.617 62.300 -0.275 0.000 1.033 237 V CB -0.437 31.255 31.823 -0.219 0.000 0.865 237 V HN 0.074 nan 8.190 nan 0.000 0.420 238 Y N 3.966 124.070 120.300 -0.327 0.000 2.677 238 Y HA 0.495 5.054 4.550 0.014 0.000 0.335 238 Y C 1.429 176.920 175.900 -0.683 0.000 1.162 238 Y CA 1.105 58.856 58.100 -0.581 0.000 1.483 238 Y CB 0.344 38.581 38.460 -0.371 0.000 1.209 238 Y HN 0.671 nan 8.280 nan 0.000 0.528 239 G N 4.805 112.489 108.800 -1.860 0.000 2.189 239 G HA2 -0.319 3.652 3.960 0.017 0.000 0.267 239 G HA3 -0.319 3.652 3.960 0.017 0.000 0.267 239 G C 0.811 175.489 174.900 -0.370 0.000 0.975 239 G CA 0.407 44.945 45.100 -0.936 0.000 0.644 239 G HN 0.534 nan 8.290 nan 0.000 0.537 240 K N 1.588 121.815 120.400 -0.289 0.000 2.627 240 K HA 0.155 4.485 4.320 0.017 0.000 0.212 240 K C 0.867 177.418 176.600 -0.082 0.000 1.041 240 K CA 0.214 56.407 56.287 -0.157 0.000 1.205 240 K CB -0.397 32.002 32.500 -0.168 0.000 0.936 240 K HN 0.430 nan 8.250 nan 0.000 0.489 241 T N 1.013 115.555 114.554 -0.020 0.000 2.800 241 T HA 0.101 4.462 4.350 0.017 0.000 0.283 241 T C 1.378 176.047 174.700 -0.052 0.000 0.999 241 T CA 1.334 63.425 62.100 -0.016 0.000 1.176 241 T CB 0.294 69.158 68.868 -0.006 0.000 0.973 241 T HN 0.649 nan 8.240 nan 0.000 0.519 242 G N 3.100 111.862 108.800 -0.064 0.000 2.217 242 G HA2 -0.214 3.756 3.960 0.017 0.000 0.246 242 G HA3 -0.214 3.756 3.960 0.017 0.000 0.246 242 G C -0.039 174.830 174.900 -0.052 0.000 0.990 242 G CA 0.064 45.130 45.100 -0.056 0.000 0.627 242 G HN 0.683 nan 8.290 nan 0.000 0.522 243 E N 0.592 120.755 120.200 -0.060 0.000 2.280 243 E HA 0.555 4.915 4.350 0.017 0.000 0.264 243 E C 0.309 176.879 176.600 -0.050 0.000 1.064 243 E CA -0.644 55.723 56.400 -0.055 0.000 0.900 243 E CB 0.852 30.512 29.700 -0.068 0.000 1.123 243 E HN 0.269 nan 8.360 nan 0.000 0.418 244 K N 0.556 120.936 120.400 -0.033 0.000 2.237 244 K HA 0.145 4.476 4.320 0.017 0.000 0.270 244 K C -0.315 176.282 176.600 -0.004 0.000 1.015 244 K CA -0.545 55.735 56.287 -0.011 0.000 0.949 244 K CB 0.929 33.431 32.500 0.003 0.000 0.976 244 K HN 0.450 nan 8.250 nan 0.000 0.472 245 C N 2.364 121.689 119.300 0.042 0.000 2.632 245 C HA -0.009 4.461 4.460 0.017 0.000 0.415 245 C C 2.338 177.413 174.990 0.141 0.000 1.332 245 C CA 0.087 59.172 59.018 0.112 0.000 1.874 245 C CB -0.152 27.724 27.740 0.227 0.000 2.596 245 C HN 0.997 nan 8.230 nan 0.000 0.590 246 S N 3.772 119.565 115.700 0.154 0.000 2.392 246 S HA -0.182 4.299 4.470 0.017 0.000 0.232 246 S C 1.894 176.627 174.600 0.221 0.000 1.041 246 S CA 2.137 60.442 58.200 0.175 0.000 1.026 246 S CB -0.102 63.224 63.200 0.209 0.000 0.845 246 S HN 0.931 nan 8.310 nan 0.000 0.465 247 R N -0.138 120.542 120.500 0.300 0.000 2.009 247 R HA 0.172 4.522 4.340 0.017 0.000 0.206 247 R C 2.741 179.117 176.300 0.127 0.000 1.356 247 R CA 1.027 57.237 56.100 0.185 0.000 1.088 247 R CB -1.121 29.265 30.300 0.143 0.000 0.959 247 R HN 0.616 nan 8.270 nan 0.000 0.469 248 C N 1.071 120.450 119.300 0.133 0.000 2.511 248 C HA 0.312 4.782 4.460 0.017 0.000 0.277 248 C C 1.593 176.634 174.990 0.084 0.000 1.451 248 C CA -0.216 58.858 59.018 0.094 0.000 1.735 248 C CB -1.243 26.552 27.740 0.092 0.000 1.704 248 C HN 0.814 nan 8.230 nan 0.000 0.571 249 G N 0.614 109.470 108.800 0.094 0.000 2.233 249 G HA2 0.034 4.004 3.960 0.017 0.000 0.270 249 G HA3 0.034 4.004 3.960 0.017 0.000 0.270 249 G C 0.306 175.236 174.900 0.050 0.000 1.011 249 G CA 0.598 45.736 45.100 0.065 0.000 0.762 249 G HN 1.557 nan 8.290 nan 0.000 0.511 250 A N -0.643 122.215 122.820 0.063 0.000 2.271 250 A HA 0.687 5.018 4.320 0.017 0.000 0.288 250 A C 0.461 178.055 177.584 0.018 0.000 1.094 250 A CA -0.297 51.765 52.037 0.041 0.000 0.828 250 A CB 0.521 19.554 19.000 0.054 0.000 1.091 250 A HN 0.425 nan 8.150 nan 0.000 0.493 251 E N 1.080 121.275 120.200 -0.009 0.000 2.257 251 E HA 0.143 4.503 4.350 0.017 0.000 0.278 251 E C -0.343 176.209 176.600 -0.081 0.000 1.049 251 E CA -0.305 56.072 56.400 -0.039 0.000 0.876 251 E CB 0.346 30.021 29.700 -0.041 0.000 1.035 251 E HN 0.387 nan 8.360 nan 0.000 0.419 252 I N 3.971 124.487 120.570 -0.091 0.000 2.752 252 I HA -0.126 4.055 4.170 0.017 0.000 0.289 252 I C 0.759 176.748 176.117 -0.213 0.000 1.197 252 I CA 0.872 62.083 61.300 -0.148 0.000 1.432 252 I CB -0.084 37.847 38.000 -0.116 0.000 1.359 252 I HN 0.461 nan 8.210 nan 0.000 0.571 253 Q N 5.573 125.123 119.800 -0.416 0.000 2.257 253 Q HA 0.500 4.851 4.340 0.017 0.000 0.262 253 Q C -0.387 175.375 176.000 -0.397 0.000 0.997 253 Q CA -0.935 54.617 55.803 -0.418 0.000 0.873 253 Q CB 2.640 31.067 28.738 -0.519 0.000 1.312 253 Q HN 0.408 nan 8.270 nan 0.000 0.450 254 K N 2.492 122.758 120.400 -0.224 0.000 2.345 254 K HA 0.611 4.942 4.320 0.017 0.000 0.255 254 K C -1.162 175.393 176.600 -0.076 0.000 0.934 254 K CA -0.391 55.761 56.287 -0.225 0.000 0.801 254 K CB 0.933 33.268 32.500 -0.276 0.000 1.137 254 K HN 0.704 nan 8.250 nan 0.000 0.424 255 I N -0.951 119.622 120.570 0.005 0.000 3.279 255 I HA 0.551 4.732 4.170 0.017 0.000 0.315 255 I C -1.330 174.798 176.117 0.019 0.000 1.187 255 I CA -1.209 60.132 61.300 0.068 0.000 0.953 255 I CB 2.094 40.221 38.000 0.211 0.000 1.279 255 I HN 0.281 nan 8.210 nan 0.000 0.465 256 K N 2.255 122.671 120.400 0.027 0.000 2.235 256 K HA 0.655 4.985 4.320 0.017 0.000 0.266 256 K C -1.377 175.238 176.600 0.025 0.000 0.980 256 K CA -0.613 55.685 56.287 0.018 0.000 0.849 256 K CB 2.222 34.732 32.500 0.016 0.000 1.098 256 K HN 0.527 nan 8.250 nan 0.000 0.445 257 V N 1.542 121.470 119.914 0.024 0.000 2.483 257 V HA 0.302 4.432 4.120 0.017 0.000 0.297 257 V C 0.379 176.491 176.094 0.029 0.000 1.027 257 V CA -0.796 61.517 62.300 0.022 0.000 0.855 257 V CB 1.325 33.155 31.823 0.011 0.000 0.995 257 V HN 0.904 nan 8.190 nan 0.000 0.424 258 A N 3.843 126.679 122.820 0.025 0.000 2.748 258 A HA -0.010 4.320 4.320 0.017 0.000 0.297 258 A C 1.754 179.356 177.584 0.029 0.000 1.508 258 A CA 1.507 53.559 52.037 0.026 0.000 0.799 258 A CB -1.538 17.481 19.000 0.031 0.000 1.011 258 A HN 2.723 nan 8.150 nan 0.000 0.500 259 G N -2.712 106.104 108.800 0.028 0.000 2.148 259 G HA2 -0.245 3.725 3.960 0.017 0.000 0.254 259 G HA3 -0.245 3.725 3.960 0.017 0.000 0.254 259 G C 0.036 174.960 174.900 0.040 0.000 0.981 259 G CA 0.749 45.867 45.100 0.030 0.000 0.670 259 G HN 1.167 nan 8.290 nan 0.000 0.528 260 R N 0.197 120.724 120.500 0.045 0.000 2.562 260 R HA 0.599 4.950 4.340 0.017 0.000 0.298 260 R C 0.727 177.059 176.300 0.054 0.000 0.961 260 R CA -0.313 55.825 56.100 0.063 0.000 0.881 260 R CB 1.179 31.527 30.300 0.080 0.000 1.159 260 R HN 0.461 nan 8.270 nan 0.000 0.450 261 G N 1.346 110.184 108.800 0.064 0.000 2.272 261 G HA2 0.165 4.136 3.960 0.017 0.000 0.247 261 G HA3 0.165 4.136 3.960 0.017 0.000 0.247 261 G C -0.583 174.318 174.900 0.001 0.000 1.272 261 G CA 0.328 45.426 45.100 -0.002 0.000 0.921 261 G HN 0.370 nan 8.290 nan 0.000 0.495 262 T N 2.486 116.957 114.554 -0.139 0.000 2.840 262 T HA 0.406 4.767 4.350 0.017 0.000 0.287 262 T C -0.866 173.756 174.700 -0.130 0.000 0.991 262 T CA -0.459 61.633 62.100 -0.014 0.000 0.964 262 T CB 1.064 69.964 68.868 0.053 0.000 0.954 262 T HN 0.606 nan 8.240 nan 0.000 0.438 263 H N 2.972 122.145 119.070 0.171 0.000 2.459 263 H HA 0.726 5.300 4.556 0.030 0.000 0.332 263 H C -0.308 175.166 175.328 0.242 0.000 1.094 263 H CA -0.815 55.298 56.048 0.109 0.000 1.224 263 H CB 0.844 30.596 29.762 -0.017 0.000 1.449 263 H HN 0.693 nan 8.280 nan 0.000 0.484 264 F N -0.814 119.191 119.950 0.092 0.000 2.831 264 F HA 0.544 5.076 4.527 0.008 0.000 0.318 264 F C -1.506 174.388 175.800 0.157 0.000 1.174 264 F CA -1.418 56.656 58.000 0.123 0.000 0.918 264 F CB 0.769 39.763 39.000 -0.011 0.000 1.364 264 F HN 0.655 nan 8.300 nan 0.000 0.475 265 C N 2.678 122.193 119.300 0.358 0.000 2.322 265 C HA 0.578 5.048 4.460 0.017 0.000 0.324 265 C C -1.525 173.677 174.990 0.353 0.000 1.284 265 C CA -2.075 57.069 59.018 0.209 0.000 1.606 265 C CB 1.166 29.129 27.740 0.371 0.000 2.251 265 C HN 0.711 nan 8.230 nan 0.000 0.502 266 P HA -0.136 nan 4.420 nan 0.000 0.216 266 P C 1.361 178.824 177.300 0.271 0.000 1.150 266 P CA 1.492 64.789 63.100 0.327 0.000 0.843 266 P CB 0.185 31.973 31.700 0.147 0.000 0.787 267 V N -1.542 118.486 119.914 0.190 0.000 2.374 267 V HA -0.138 3.993 4.120 0.017 0.000 0.241 267 V C 2.504 178.676 176.094 0.129 0.000 1.034 267 V CA 1.594 63.977 62.300 0.139 0.000 1.037 267 V CB -1.403 30.479 31.823 0.099 0.000 0.682 267 V HN 0.137 nan 8.190 nan 0.000 0.463 268 C N -0.269 119.112 119.300 0.135 0.000 2.425 268 C HA -0.074 4.397 4.460 0.017 0.000 0.277 268 C C 1.522 176.557 174.990 0.076 0.000 1.280 268 C CA 0.462 59.512 59.018 0.053 0.000 1.744 268 C CB -1.003 26.716 27.740 -0.035 0.000 1.989 268 C HN 0.556 nan 8.230 nan 0.000 0.491 269 Q N 0.790 120.716 119.800 0.210 0.000 2.509 269 Q HA 0.188 4.538 4.340 0.017 0.000 0.230 269 Q C 0.815 177.005 176.000 0.317 0.000 1.089 269 Q CA -0.248 55.712 55.803 0.260 0.000 0.901 269 Q CB 0.832 29.775 28.738 0.341 0.000 1.208 269 Q HN 0.652 nan 8.270 nan 0.000 0.529 270 Q N 1.937 121.835 119.800 0.164 0.000 1.809 270 Q HA -0.022 4.328 4.340 0.017 0.000 0.269 270 Q C 0.597 176.566 176.000 -0.051 0.000 0.984 270 Q CA 1.043 56.888 55.803 0.070 0.000 0.885 270 Q CB -0.854 27.905 28.738 0.035 0.000 0.933 270 Q HN 0.383 nan 8.270 nan 0.000 0.422 271 K N 0.000 120.381 120.400 -0.031 0.000 2.780 271 K HA 0.000 4.330 4.320 0.017 0.000 0.191 271 K CA 0.000 56.215 56.287 -0.119 0.000 0.838 271 K CB 0.000 nan 32.500 nan 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543