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 1ll0_1_J DATA FIRST_RESID 1 DATA SEQUENCE TDQAFVTLTT NDAYAKGALV LGSSLKQHRT SRRLAVLTTP QVSDTMRKAL DATA SEQUENCE EIVFDEVITV DILDSGDSAH LTLMKRPELG VTLTKLHCWS LTQYSKCVFM DATA SEQUENCE DADTLVLANI DDLFEREELS AAPDPGWPDC FNSGVFVYQP SVETYNQLLH DATA SEQUENCE VASEQGSFDG GDQGLLNTFF NSWATTDIRK HLPFIYNLSS ISIYSYLPAF DATA SEQUENCE KAFGANAKVV HFLGQTKPWN YTYDTKTKSV RSXXXXXXXX HPQFLNVWWD DATA SEQUENCE IFTTSVVPL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.674 174.700 -0.043 0.000 1.109 1 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 1 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 2 D N 1.762 122.145 120.400 -0.030 0.000 2.283 2 D HA 0.651 5.291 4.640 0.000 0.000 0.248 2 D C -0.554 175.763 176.300 0.029 0.000 1.072 2 D CA 0.065 54.059 54.000 -0.010 0.000 0.929 2 D CB 1.521 42.336 40.800 0.025 0.000 1.182 2 D HN 0.473 nan 8.370 nan 0.000 0.433 3 Q N -0.177 119.586 119.800 -0.062 0.000 2.416 3 Q HA 0.760 5.100 4.340 0.000 0.000 0.281 3 Q C -1.317 174.532 176.000 -0.251 0.000 1.067 3 Q CA -1.000 54.690 55.803 -0.189 0.000 0.809 3 Q CB 2.489 30.813 28.738 -0.690 0.000 1.418 3 Q HN 0.458 nan 8.270 nan 0.000 0.411 4 A N 0.741 123.381 122.820 -0.300 0.000 2.593 4 A HA 0.809 5.129 4.320 0.000 0.000 0.290 4 A C -1.924 175.556 177.584 -0.175 0.000 1.126 4 A CA -0.591 51.273 52.037 -0.289 0.000 0.695 4 A CB 1.022 19.560 19.000 -0.770 0.000 1.290 4 A HN 0.535 nan 8.150 nan 0.000 0.414 5 F N 0.717 120.627 119.950 -0.067 0.000 2.404 5 F HA 0.533 5.060 4.527 0.000 0.000 0.354 5 F C 0.163 175.886 175.800 -0.129 0.000 1.122 5 F CA -0.175 57.780 58.000 -0.075 0.000 1.080 5 F CB 1.934 40.895 39.000 -0.065 0.000 1.131 5 F HN 0.275 nan 8.300 nan 0.000 0.471 6 V N 2.556 122.420 119.914 -0.084 0.000 2.513 6 V HA 0.679 4.799 4.120 0.000 0.000 0.299 6 V C -0.087 175.653 176.094 -0.591 0.000 1.035 6 V CA -0.548 61.660 62.300 -0.154 0.000 0.889 6 V CB 1.819 33.654 31.823 0.020 0.000 0.988 6 V HN 0.792 nan 8.190 nan 0.000 0.440 7 T N 3.705 118.005 114.554 -0.423 0.000 2.883 7 T HA 0.731 5.082 4.350 0.000 0.000 0.296 7 T C -1.781 172.767 174.700 -0.254 0.000 1.117 7 T CA -0.428 61.327 62.100 -0.574 0.000 1.006 7 T CB 1.623 70.373 68.868 -0.197 0.000 1.191 7 T HN 0.552 nan 8.240 nan 0.000 0.508 8 L N 2.308 123.484 121.223 -0.078 0.000 2.362 8 L HA 0.839 5.179 4.340 0.000 0.000 0.271 8 L C -0.523 176.354 176.870 0.012 0.000 1.002 8 L CA -0.048 54.831 54.840 0.065 0.000 0.818 8 L CB 2.233 44.448 42.059 0.259 0.000 1.298 8 L HN 0.674 nan 8.230 nan 0.000 0.420 9 T N 1.748 116.278 114.554 -0.039 0.000 3.009 9 T HA 0.286 4.636 4.350 0.000 0.000 0.346 9 T C 0.679 175.340 174.700 -0.064 0.000 1.092 9 T CA 0.197 62.268 62.100 -0.048 0.000 1.080 9 T CB 0.161 68.969 68.868 -0.100 0.000 1.037 9 T HN 0.840 nan 8.240 nan 0.000 0.487 10 T N 2.268 116.759 114.554 -0.105 0.000 3.118 10 T HA 0.152 4.502 4.350 0.000 0.000 0.260 10 T C 0.642 175.302 174.700 -0.067 0.000 1.139 10 T CA 0.241 62.279 62.100 -0.104 0.000 1.085 10 T CB -0.544 68.220 68.868 -0.174 0.000 0.934 10 T HN 0.808 nan 8.240 nan 0.000 0.518 11 N N -1.023 117.653 118.700 -0.041 0.000 3.465 11 N HA 0.131 4.871 4.740 0.000 0.000 0.244 11 N C -0.911 174.589 175.510 -0.017 0.000 1.454 11 N CA -0.553 52.490 53.050 -0.012 0.000 0.865 11 N CB 0.160 38.659 38.487 0.020 0.000 1.439 11 N HN -0.217 nan 8.380 nan 0.000 0.480 12 D N -0.358 120.027 120.400 -0.026 0.000 2.182 12 D HA -0.033 4.607 4.640 0.000 0.000 0.201 12 D C 1.745 177.958 176.300 -0.145 0.000 0.986 12 D CA 2.227 56.192 54.000 -0.058 0.000 0.847 12 D CB -0.273 40.510 40.800 -0.028 0.000 0.942 12 D HN 0.634 nan 8.370 nan 0.000 0.467 13 A N 0.030 122.756 122.820 -0.157 0.000 1.835 13 A HA -0.216 4.104 4.320 0.000 0.000 0.215 13 A C 1.877 178.849 177.584 -1.019 0.000 1.199 13 A CA 1.233 52.990 52.037 -0.467 0.000 0.615 13 A CB -1.256 17.632 19.000 -0.187 0.000 0.838 13 A HN 0.268 nan 8.150 nan 0.000 0.444 14 Y N 0.169 120.001 120.300 -0.780 0.000 2.333 14 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 14 Y C 2.839 178.432 175.900 -0.512 0.000 1.144 14 Y CA 0.496 58.114 58.100 -0.805 0.000 1.228 14 Y CB -0.672 37.650 38.460 -0.231 0.000 0.985 14 Y HN 0.347 nan 8.280 nan 0.000 0.542 15 A N 0.420 123.116 122.820 -0.206 0.000 1.948 15 A HA -0.291 4.029 4.320 0.000 0.000 0.220 15 A C 2.234 179.743 177.584 -0.124 0.000 1.177 15 A CA 2.105 54.062 52.037 -0.133 0.000 0.636 15 A CB -0.515 18.426 19.000 -0.100 0.000 0.815 15 A HN 0.459 nan 8.150 nan 0.000 0.449 16 K N -1.088 119.178 120.400 -0.223 0.000 2.001 16 K HA -0.073 4.247 4.320 0.000 0.000 0.208 16 K C 2.222 178.837 176.600 0.025 0.000 1.048 16 K CA 1.078 57.330 56.287 -0.059 0.000 0.932 16 K CB -0.563 31.870 32.500 -0.111 0.000 0.715 16 K HN 0.452 nan 8.250 nan 0.000 0.437 17 G N 1.410 110.178 108.800 -0.053 0.000 2.442 17 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 17 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 17 G C 1.647 176.681 174.900 0.224 0.000 1.141 17 G CA 1.100 46.412 45.100 0.354 0.000 0.763 17 G HN 0.364 nan 8.290 nan 0.000 0.554 18 A N 0.515 123.402 122.820 0.111 0.000 1.902 18 A HA 0.067 4.387 4.320 0.000 0.000 0.217 18 A C 2.443 180.186 177.584 0.265 0.000 1.181 18 A CA 1.327 53.455 52.037 0.151 0.000 0.623 18 A CB -0.379 18.612 19.000 -0.015 0.000 0.818 18 A HN 0.373 nan 8.150 nan 0.000 0.443 19 L N -0.573 120.745 121.223 0.158 0.000 2.056 19 L HA -0.154 4.186 4.340 0.000 0.000 0.207 19 L C 2.536 179.395 176.870 -0.019 0.000 1.078 19 L CA 1.135 56.043 54.840 0.114 0.000 0.749 19 L CB -0.530 41.558 42.059 0.049 0.000 0.901 19 L HN 0.269 nan 8.230 nan 0.000 0.433 20 V N -0.170 119.691 119.914 -0.089 0.000 2.307 20 V HA -0.296 3.824 4.120 0.000 0.000 0.245 20 V C 2.329 178.335 176.094 -0.146 0.000 1.045 20 V CA 1.434 63.567 62.300 -0.278 0.000 1.024 20 V CB -0.379 31.018 31.823 -0.711 0.000 0.651 20 V HN 0.343 nan 8.190 nan 0.000 0.449 21 L N 0.530 121.752 121.223 -0.003 0.000 1.944 21 L HA -0.191 4.149 4.340 0.000 0.000 0.218 21 L C 2.544 179.352 176.870 -0.104 0.000 1.075 21 L CA 2.465 57.313 54.840 0.014 0.000 0.767 21 L CB -1.159 40.964 42.059 0.106 0.000 0.890 21 L HN 0.428 nan 8.230 nan 0.000 0.434 22 G N -1.149 107.568 108.800 -0.139 0.000 2.529 22 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 22 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 22 G C 1.590 176.290 174.900 -0.332 0.000 1.177 22 G CA 1.138 45.974 45.100 -0.439 0.000 0.773 22 G HN 0.499 nan 8.290 nan 0.000 0.573 23 S N 0.841 116.397 115.700 -0.241 0.000 2.365 23 S HA -0.219 4.251 4.470 0.000 0.000 0.225 23 S C 2.810 177.299 174.600 -0.184 0.000 1.039 23 S CA 2.055 60.130 58.200 -0.210 0.000 1.033 23 S CB -0.447 62.635 63.200 -0.197 0.000 0.887 23 S HN 0.742 nan 8.310 nan 0.000 0.447 24 S N 1.861 117.473 115.700 -0.147 0.000 2.368 24 S HA -0.010 4.460 4.470 0.000 0.000 0.225 24 S C 1.847 176.428 174.600 -0.031 0.000 1.030 24 S CA 0.892 59.061 58.200 -0.051 0.000 0.999 24 S CB -0.772 62.433 63.200 0.008 0.000 0.844 24 S HN 0.417 nan 8.310 nan 0.000 0.459 25 L N 1.047 122.169 121.223 -0.168 0.000 2.012 25 L HA -0.139 4.201 4.340 0.000 0.000 0.210 25 L C 2.930 179.673 176.870 -0.211 0.000 1.073 25 L CA 1.748 56.423 54.840 -0.275 0.000 0.748 25 L CB -0.447 41.305 42.059 -0.512 0.000 0.891 25 L HN 0.360 nan 8.230 nan 0.000 0.431 26 K N -0.453 119.815 120.400 -0.221 0.000 2.002 26 K HA -0.260 4.060 4.320 0.000 0.000 0.209 26 K C 2.064 178.570 176.600 -0.157 0.000 1.048 26 K CA 1.528 57.706 56.287 -0.182 0.000 0.930 26 K CB -0.260 32.126 32.500 -0.189 0.000 0.714 26 K HN 0.270 nan 8.250 nan 0.000 0.438 27 Q N 0.473 120.158 119.800 -0.191 0.000 2.242 27 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 27 Q C 0.782 176.563 176.000 -0.364 0.000 0.992 27 Q CA 1.494 57.135 55.803 -0.271 0.000 0.889 27 Q CB 0.030 28.573 28.738 -0.326 0.000 0.913 27 Q HN 0.449 nan 8.270 nan 0.000 0.422 28 H N 0.197 119.207 119.070 -0.099 0.000 2.568 28 H HA 0.212 4.769 4.556 0.000 0.000 0.302 28 H C -0.255 175.034 175.328 -0.065 0.000 1.065 28 H CA 0.062 56.065 56.048 -0.074 0.000 1.140 28 H CB 0.126 29.841 29.762 -0.078 0.000 1.474 28 H HN 0.252 nan 8.280 nan 0.000 0.545 29 R N 0.668 121.153 120.500 -0.025 0.000 3.127 29 R HA -0.148 4.192 4.340 0.000 0.000 0.247 29 R C 0.229 176.529 176.300 -0.000 0.000 0.896 29 R CA 0.708 56.795 56.100 -0.022 0.000 0.624 29 R CB -2.019 28.275 30.300 -0.009 0.000 1.154 29 R HN 0.198 nan 8.270 nan 0.000 0.474 30 T N -0.976 113.560 114.554 -0.029 0.000 2.899 30 T HA 0.276 4.626 4.350 0.000 0.000 0.295 30 T C 1.381 176.094 174.700 0.021 0.000 1.033 30 T CA 0.031 62.138 62.100 0.011 0.000 1.084 30 T CB 1.069 69.898 68.868 -0.066 0.000 0.979 30 T HN 0.427 nan 8.240 nan 0.000 0.532 31 S N 3.558 119.292 115.700 0.057 0.000 2.540 31 S HA 0.321 4.791 4.470 0.000 0.000 0.218 31 S C 0.764 175.361 174.600 -0.005 0.000 0.977 31 S CA -0.704 57.504 58.200 0.014 0.000 0.918 31 S CB 0.160 63.362 63.200 0.004 0.000 0.806 31 S HN 0.554 nan 8.310 nan 0.000 0.496 32 R N 1.653 122.181 120.500 0.047 0.000 2.602 32 R HA 0.526 4.866 4.340 0.000 0.000 0.237 32 R C 0.250 176.589 176.300 0.065 0.000 1.219 32 R CA -0.626 55.473 56.100 -0.002 0.000 1.121 32 R CB 0.261 30.534 30.300 -0.045 0.000 1.408 32 R HN 0.293 nan 8.270 nan 0.000 0.559 33 R N 0.525 121.059 120.500 0.057 0.000 2.532 33 R HA 0.471 4.811 4.340 0.000 0.000 0.272 33 R C -0.248 176.099 176.300 0.077 0.000 1.032 33 R CA -0.694 55.447 56.100 0.069 0.000 1.089 33 R CB 0.528 30.913 30.300 0.142 0.000 1.098 33 R HN 0.342 nan 8.270 nan 0.000 0.526 34 L N 1.700 122.946 121.223 0.038 0.000 2.318 34 L HA 0.492 4.832 4.340 0.000 0.000 0.277 34 L C -0.199 176.831 176.870 0.267 0.000 1.008 34 L CA -0.688 54.166 54.840 0.023 0.000 0.846 34 L CB 1.662 43.501 42.059 -0.367 0.000 1.220 34 L HN 0.665 nan 8.230 nan 0.000 0.423 35 A N 3.354 126.350 122.820 0.293 0.000 2.337 35 A HA 0.850 5.170 4.320 0.000 0.000 0.331 35 A C -1.014 176.707 177.584 0.228 0.000 1.137 35 A CA -0.615 51.593 52.037 0.286 0.000 0.807 35 A CB 2.269 21.342 19.000 0.122 0.000 1.250 35 A HN 0.431 nan 8.150 nan 0.000 0.468 36 V N 3.012 122.898 119.914 -0.047 0.000 2.668 36 V HA 0.540 4.660 4.120 0.000 0.000 0.304 36 V C -1.331 174.658 176.094 -0.176 0.000 1.071 36 V CA -0.605 61.487 62.300 -0.346 0.000 0.894 36 V CB 1.523 32.656 31.823 -1.150 0.000 1.008 36 V HN 0.803 nan 8.190 nan 0.000 0.425 37 L N 6.601 127.772 121.223 -0.087 0.000 2.276 37 L HA 0.690 5.030 4.340 0.000 0.000 0.286 37 L C 0.497 177.330 176.870 -0.061 0.000 1.061 37 L CA -0.064 54.762 54.840 -0.023 0.000 0.807 37 L CB 1.731 43.836 42.059 0.076 0.000 1.177 37 L HN 0.881 nan 8.230 nan 0.000 0.429 38 T N -1.208 113.306 114.554 -0.065 0.000 2.924 38 T HA 0.711 5.061 4.350 0.000 0.000 0.291 38 T C -0.150 174.520 174.700 -0.049 0.000 1.045 38 T CA -0.702 61.357 62.100 -0.068 0.000 1.015 38 T CB 2.107 70.924 68.868 -0.083 0.000 1.103 38 T HN 0.601 nan 8.240 nan 0.000 0.496 39 T N -1.577 112.952 114.554 -0.042 0.000 2.942 39 T HA 0.584 4.934 4.350 0.000 0.000 0.289 39 T C -2.138 172.545 174.700 -0.028 0.000 1.044 39 T CA -2.136 59.944 62.100 -0.032 0.000 1.023 39 T CB 1.254 70.109 68.868 -0.022 0.000 1.123 39 T HN 0.297 nan 8.240 nan 0.000 0.512 40 P HA -0.109 nan 4.420 nan 0.000 0.219 40 P C 1.443 178.736 177.300 -0.012 0.000 1.144 40 P CA 0.839 63.930 63.100 -0.016 0.000 0.806 40 P CB 0.092 31.786 31.700 -0.009 0.000 0.771 41 Q N -0.486 119.307 119.800 -0.012 0.000 2.291 41 Q HA -0.032 4.308 4.340 0.000 0.000 0.205 41 Q C 0.176 176.170 176.000 -0.011 0.000 0.970 41 Q CA 0.618 56.416 55.803 -0.008 0.000 0.876 41 Q CB -0.769 27.965 28.738 -0.007 0.000 0.935 41 Q HN 0.063 nan 8.270 nan 0.000 0.455 42 V N 1.896 121.797 119.914 -0.021 0.000 2.488 42 V HA 0.143 4.263 4.120 0.000 0.000 0.277 42 V C 0.258 176.339 176.094 -0.020 0.000 1.046 42 V CA -0.211 62.074 62.300 -0.026 0.000 0.986 42 V CB 0.771 32.569 31.823 -0.042 0.000 0.989 42 V HN 0.347 nan 8.190 nan 0.000 0.475 43 S N 3.281 118.972 115.700 -0.015 0.000 2.558 43 S HA -0.007 4.463 4.470 0.000 0.000 0.288 43 S C 0.911 175.503 174.600 -0.012 0.000 1.318 43 S CA -0.331 57.864 58.200 -0.009 0.000 1.056 43 S CB 0.489 63.687 63.200 -0.004 0.000 0.853 43 S HN 0.739 nan 8.310 nan 0.000 0.505 44 D N 3.045 123.439 120.400 -0.009 0.000 2.149 44 D HA -0.134 4.506 4.640 0.000 0.000 0.194 44 D C 1.834 178.129 176.300 -0.009 0.000 1.001 44 D CA 2.096 56.091 54.000 -0.010 0.000 0.849 44 D CB -0.650 40.146 40.800 -0.007 0.000 0.939 44 D HN 0.786 nan 8.370 nan 0.000 0.449 45 T N 1.198 115.748 114.554 -0.006 0.000 2.614 45 T HA -0.216 4.134 4.350 0.000 0.000 0.263 45 T C 1.942 176.637 174.700 -0.008 0.000 1.055 45 T CA 1.440 63.537 62.100 -0.005 0.000 1.162 45 T CB -0.351 68.517 68.868 -0.001 0.000 0.863 45 T HN 0.038 nan 8.240 nan 0.000 0.414 46 M N 1.400 120.995 119.600 -0.009 0.000 2.106 46 M HA -0.079 4.401 4.480 0.000 0.000 0.259 46 M C 2.169 178.456 176.300 -0.021 0.000 1.068 46 M CA 1.544 56.836 55.300 -0.014 0.000 1.100 46 M CB -0.528 32.061 32.600 -0.018 0.000 1.351 46 M HN 0.058 nan 8.290 nan 0.000 0.404 47 R N -0.379 120.106 120.500 -0.025 0.000 2.120 47 R HA -0.147 4.193 4.340 0.000 0.000 0.234 47 R C 1.969 178.257 176.300 -0.020 0.000 1.123 47 R CA 1.540 57.620 56.100 -0.032 0.000 0.975 47 R CB -0.101 30.181 30.300 -0.030 0.000 0.866 47 R HN 0.425 nan 8.270 nan 0.000 0.446 48 K N -0.735 119.659 120.400 -0.011 0.000 2.296 48 K HA 0.014 4.334 4.320 0.000 0.000 0.200 48 K C 1.852 178.454 176.600 0.002 0.000 1.048 48 K CA 0.829 57.114 56.287 -0.004 0.000 0.966 48 K CB 0.186 32.684 32.500 -0.004 0.000 0.754 48 K HN 0.166 nan 8.250 nan 0.000 0.466 49 A N 1.283 124.102 122.820 -0.001 0.000 1.929 49 A HA -0.068 4.252 4.320 0.000 0.000 0.216 49 A C 2.031 179.633 177.584 0.030 0.000 1.176 49 A CA 0.887 52.926 52.037 0.004 0.000 0.628 49 A CB -0.444 18.552 19.000 -0.005 0.000 0.816 49 A HN 0.131 nan 8.150 nan 0.000 0.444 50 L N -0.670 120.569 121.223 0.026 0.000 2.042 50 L HA -0.226 4.114 4.340 0.000 0.000 0.210 50 L C 2.496 179.440 176.870 0.124 0.000 1.076 50 L CA 1.715 56.592 54.840 0.062 0.000 0.749 50 L CB -0.492 41.525 42.059 -0.070 0.000 0.893 50 L HN 0.458 nan 8.230 nan 0.000 0.432 51 E N -0.251 119.986 120.200 0.061 0.000 2.331 51 E HA -0.218 4.132 4.350 0.000 0.000 0.199 51 E C 2.034 178.674 176.600 0.066 0.000 1.008 51 E CA 0.662 57.102 56.400 0.066 0.000 0.843 51 E CB 0.178 29.896 29.700 0.031 0.000 0.761 51 E HN 0.392 nan 8.360 nan 0.000 0.507 52 I N -0.217 120.385 120.570 0.054 0.000 2.277 52 I HA -0.162 4.008 4.170 0.000 0.000 0.243 52 I C 2.209 178.339 176.117 0.022 0.000 1.094 52 I CA 0.902 62.217 61.300 0.025 0.000 1.393 52 I CB -0.978 37.024 38.000 0.003 0.000 1.078 52 I HN 0.023 nan 8.210 nan 0.000 0.417 53 V N 0.172 120.120 119.914 0.056 0.000 2.346 53 V HA -0.088 4.032 4.120 0.000 0.000 0.244 53 V C 0.973 177.018 176.094 -0.081 0.000 1.037 53 V CA 0.852 63.143 62.300 -0.015 0.000 1.029 53 V CB -0.525 31.303 31.823 0.007 0.000 0.663 53 V HN 0.004 nan 8.190 nan 0.000 0.454 54 F N 0.832 120.761 119.950 -0.034 0.000 2.371 54 F HA 0.273 4.801 4.527 0.000 0.000 0.329 54 F C 1.461 177.260 175.800 -0.002 0.000 1.107 54 F CA -0.530 57.458 58.000 -0.019 0.000 1.137 54 F CB 0.338 39.329 39.000 -0.015 0.000 1.214 54 F HN -0.017 nan 8.300 nan 0.000 0.536 55 D N 0.367 120.866 120.400 0.164 0.000 2.120 55 D HA -0.059 4.581 4.640 0.000 0.000 0.202 55 D C 0.184 176.573 176.300 0.149 0.000 0.972 55 D CA 1.326 55.399 54.000 0.121 0.000 0.837 55 D CB 0.174 41.037 40.800 0.105 0.000 0.989 55 D HN 0.542 nan 8.370 nan 0.000 0.469 56 E N -0.029 120.291 120.200 0.200 0.000 2.227 56 E HA 0.431 4.781 4.350 0.000 0.000 0.268 56 E C -1.030 175.645 176.600 0.125 0.000 0.907 56 E CA -0.479 56.016 56.400 0.158 0.000 0.786 56 E CB 3.216 33.034 29.700 0.197 0.000 1.191 56 E HN -0.280 nan 8.360 nan 0.000 0.411 57 V N 4.407 124.357 119.914 0.060 0.000 2.384 57 V HA 0.191 4.311 4.120 0.000 0.000 0.257 57 V C -0.499 175.589 176.094 -0.011 0.000 0.969 57 V CA -0.506 61.790 62.300 -0.007 0.000 0.910 57 V CB -0.051 31.759 31.823 -0.022 0.000 1.150 57 V HN 0.570 nan 8.190 nan 0.000 0.481 58 I N 2.106 122.679 120.570 0.006 0.000 2.683 58 I HA 0.136 4.306 4.170 0.000 0.000 0.286 58 I C 1.035 177.136 176.117 -0.028 0.000 1.175 58 I CA 1.290 62.592 61.300 0.003 0.000 1.429 58 I CB 0.628 38.648 38.000 0.034 0.000 1.371 58 I HN 0.348 nan 8.210 nan 0.000 0.569 59 T N 6.129 120.661 114.554 -0.037 0.000 2.767 59 T HA 0.560 4.910 4.350 0.000 0.000 0.284 59 T C -0.350 174.301 174.700 -0.082 0.000 0.973 59 T CA -0.473 61.596 62.100 -0.052 0.000 0.996 59 T CB 0.882 69.724 68.868 -0.043 0.000 0.927 59 T HN 0.245 nan 8.240 nan 0.000 0.456 60 V N 3.520 123.375 119.914 -0.098 0.000 2.448 60 V HA 0.517 4.637 4.120 0.000 0.000 0.295 60 V C -0.526 175.502 176.094 -0.110 0.000 1.025 60 V CA -0.835 61.359 62.300 -0.177 0.000 0.859 60 V CB 1.843 33.522 31.823 -0.239 0.000 0.988 60 V HN 0.839 nan 8.190 nan 0.000 0.431 61 D N 3.651 123.990 120.400 -0.101 0.000 2.378 61 D HA 0.312 4.952 4.640 0.000 0.000 0.265 61 D C 0.960 177.269 176.300 0.014 0.000 1.229 61 D CA -0.506 53.475 54.000 -0.031 0.000 0.914 61 D CB 1.004 41.789 40.800 -0.026 0.000 1.140 61 D HN 0.519 nan 8.370 nan 0.000 0.516 62 I N -0.079 120.531 120.570 0.066 0.000 2.700 62 I HA -0.105 4.065 4.170 0.000 0.000 0.261 62 I C 1.287 177.561 176.117 0.262 0.000 1.219 62 I CA 0.577 61.979 61.300 0.170 0.000 1.463 62 I CB -0.151 37.965 38.000 0.193 0.000 1.092 62 I HN 0.257 nan 8.210 nan 0.000 0.452 63 L N 0.849 122.175 121.223 0.172 0.000 2.201 63 L HA -0.034 4.306 4.340 0.000 0.000 0.212 63 L C 1.122 178.056 176.870 0.106 0.000 1.105 63 L CA 0.601 55.568 54.840 0.211 0.000 0.775 63 L CB -0.722 41.400 42.059 0.104 0.000 0.913 63 L HN 0.336 nan 8.230 nan 0.000 0.440 64 D N 0.265 120.660 120.400 -0.007 0.000 2.401 64 D HA -0.042 4.598 4.640 0.000 0.000 0.254 64 D C 1.045 177.098 176.300 -0.411 0.000 1.192 64 D CA 0.188 54.103 54.000 -0.142 0.000 0.885 64 D CB 1.460 42.215 40.800 -0.074 0.000 1.147 64 D HN -0.005 nan 8.370 nan 0.000 0.478 65 S N 2.667 118.000 115.700 -0.611 0.000 2.440 65 S HA -0.123 4.347 4.470 0.000 0.000 0.240 65 S C 1.824 176.231 174.600 -0.322 0.000 1.014 65 S CA 0.942 58.655 58.200 -0.811 0.000 0.980 65 S CB 0.055 63.029 63.200 -0.376 0.000 0.775 65 S HN 0.703 nan 8.310 nan 0.000 0.499 66 G N 0.891 109.585 108.800 -0.177 0.000 2.623 66 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 66 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 66 G C 0.233 175.138 174.900 0.008 0.000 1.138 66 G CA -0.192 44.874 45.100 -0.057 0.000 0.794 66 G HN 0.404 nan 8.290 nan 0.000 0.535 67 D N 0.936 121.349 120.400 0.022 0.000 2.390 67 D HA 0.074 4.714 4.640 0.000 0.000 0.249 67 D C 1.933 178.363 176.300 0.216 0.000 1.144 67 D CA 0.393 54.468 54.000 0.125 0.000 0.880 67 D CB 1.403 42.285 40.800 0.136 0.000 1.182 67 D HN 0.155 nan 8.370 nan 0.000 0.451 68 S N 3.526 119.388 115.700 0.270 0.000 2.372 68 S HA -0.281 4.189 4.470 0.000 0.000 0.227 68 S C 1.991 176.742 174.600 0.252 0.000 1.044 68 S CA 1.314 59.682 58.200 0.281 0.000 1.050 68 S CB -0.422 63.020 63.200 0.404 0.000 0.901 68 S HN 0.598 nan 8.310 nan 0.000 0.447 69 A N 1.686 124.698 122.820 0.321 0.000 1.930 69 A HA -0.063 4.258 4.320 0.000 0.000 0.217 69 A C 1.865 179.545 177.584 0.158 0.000 1.175 69 A CA 1.761 53.919 52.037 0.203 0.000 0.627 69 A CB -1.272 17.896 19.000 0.280 0.000 0.815 69 A HN 0.660 nan 8.150 nan 0.000 0.443 70 H N 0.181 119.317 119.070 0.110 0.000 2.280 70 H HA -0.258 4.299 4.556 0.000 0.000 0.284 70 H C 1.713 177.060 175.328 0.033 0.000 1.108 70 H CA 2.615 58.701 56.048 0.064 0.000 1.163 70 H CB -0.572 29.224 29.762 0.058 0.000 1.358 70 H HN 0.350 nan 8.280 nan 0.000 0.505 71 L N -0.789 120.478 121.223 0.074 0.000 2.137 71 L HA -0.277 4.064 4.340 0.000 0.000 0.213 71 L C 2.432 179.256 176.870 -0.076 0.000 1.085 71 L CA 1.983 56.815 54.840 -0.014 0.000 0.760 71 L CB -0.489 41.592 42.059 0.035 0.000 0.893 71 L HN 0.507 nan 8.230 nan 0.000 0.434 72 T N -0.580 113.936 114.554 -0.063 0.000 2.851 72 T HA -0.141 4.209 4.350 0.000 0.000 0.262 72 T C 1.763 176.406 174.700 -0.096 0.000 1.043 72 T CA 0.858 62.908 62.100 -0.083 0.000 1.140 72 T CB -0.266 68.551 68.868 -0.084 0.000 0.872 72 T HN 0.149 nan 8.240 nan 0.000 0.446 73 L N 1.244 122.406 121.223 -0.101 0.000 2.129 73 L HA -0.083 4.257 4.340 0.000 0.000 0.212 73 L C 2.118 178.904 176.870 -0.139 0.000 1.087 73 L CA 1.690 56.465 54.840 -0.107 0.000 0.757 73 L CB -0.798 41.197 42.059 -0.107 0.000 0.896 73 L HN 0.147 nan 8.230 nan 0.000 0.434 74 M N -0.525 118.958 119.600 -0.195 0.000 2.065 74 M HA -0.220 4.260 4.480 0.000 0.000 0.259 74 M C 2.338 178.579 176.300 -0.099 0.000 1.069 74 M CA 1.978 57.181 55.300 -0.162 0.000 1.110 74 M CB -1.143 31.358 32.600 -0.164 0.000 1.328 74 M HN 0.265 nan 8.290 nan 0.000 0.405 75 K N 0.873 121.218 120.400 -0.092 0.000 2.097 75 K HA -0.073 4.247 4.320 0.000 0.000 0.206 75 K C 0.267 176.827 176.600 -0.066 0.000 1.049 75 K CA 1.277 57.520 56.287 -0.075 0.000 0.933 75 K CB 0.175 32.626 32.500 -0.082 0.000 0.717 75 K HN 0.260 nan 8.250 nan 0.000 0.442 76 R N -0.277 120.181 120.500 -0.069 0.000 2.629 76 R HA 0.207 4.547 4.340 0.000 0.000 0.275 76 R C -2.386 173.882 176.300 -0.053 0.000 1.719 76 R CA -1.533 54.532 56.100 -0.058 0.000 1.472 76 R CB 1.399 31.664 30.300 -0.060 0.000 1.237 76 R HN 0.039 nan 8.270 nan 0.000 0.589 77 P HA -0.246 nan 4.420 nan 0.000 0.218 77 P C 1.141 178.424 177.300 -0.029 0.000 1.146 77 P CA 1.137 64.213 63.100 -0.040 0.000 0.813 77 P CB 0.332 32.011 31.700 -0.035 0.000 0.778 78 E N 0.176 120.359 120.200 -0.029 0.000 2.418 78 E HA -0.103 4.247 4.350 0.000 0.000 0.197 78 E C 1.000 177.584 176.600 -0.027 0.000 1.026 78 E CA 0.760 57.145 56.400 -0.025 0.000 0.862 78 E CB -0.946 28.739 29.700 -0.025 0.000 0.799 78 E HN 0.331 nan 8.360 nan 0.000 0.518 79 L N 1.476 122.679 121.223 -0.033 0.000 2.928 79 L HA 0.305 4.645 4.340 0.000 0.000 0.236 79 L C 1.716 178.578 176.870 -0.015 0.000 1.290 79 L CA -0.066 54.755 54.840 -0.033 0.000 1.099 79 L CB 0.074 42.105 42.059 -0.047 0.000 1.437 79 L HN 0.116 nan 8.230 nan 0.000 0.493 80 G N 0.279 109.075 108.800 -0.007 0.000 2.453 80 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 80 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 80 G C 1.421 176.336 174.900 0.026 0.000 1.201 80 G CA 0.758 45.865 45.100 0.012 0.000 0.784 80 G HN 0.193 nan 8.290 nan 0.000 0.545 81 V N 1.130 121.049 119.914 0.009 0.000 2.407 81 V HA -0.184 3.936 4.120 0.000 0.000 0.248 81 V C 3.149 179.259 176.094 0.026 0.000 1.055 81 V CA 2.305 64.611 62.300 0.010 0.000 1.049 81 V CB -1.018 30.795 31.823 -0.017 0.000 0.662 81 V HN 0.398 nan 8.190 nan 0.000 0.455 82 T N 0.710 115.269 114.554 0.007 0.000 2.674 82 T HA -0.141 4.209 4.350 0.000 0.000 0.265 82 T C 1.876 176.591 174.700 0.025 0.000 1.039 82 T CA 1.633 63.731 62.100 -0.003 0.000 1.150 82 T CB -0.328 68.518 68.868 -0.037 0.000 0.864 82 T HN 0.326 nan 8.240 nan 0.000 0.427 83 L N 0.673 121.919 121.223 0.037 0.000 2.141 83 L HA -0.086 4.254 4.340 0.000 0.000 0.209 83 L C 2.860 179.849 176.870 0.199 0.000 1.094 83 L CA 1.043 55.927 54.840 0.073 0.000 0.763 83 L CB -1.057 41.040 42.059 0.063 0.000 0.908 83 L HN 0.303 nan 8.230 nan 0.000 0.437 84 T N -0.503 114.171 114.554 0.200 0.000 2.777 84 T HA -0.208 4.142 4.350 0.000 0.000 0.266 84 T C 1.953 176.810 174.700 0.262 0.000 1.040 84 T CA 1.358 63.623 62.100 0.274 0.000 1.141 84 T CB -0.023 68.926 68.868 0.136 0.000 0.868 84 T HN 0.257 nan 8.240 nan 0.000 0.444 85 K N 0.893 121.385 120.400 0.153 0.000 2.097 85 K HA 0.059 4.379 4.320 0.000 0.000 0.205 85 K C 2.120 178.778 176.600 0.096 0.000 1.050 85 K CA 0.855 57.194 56.287 0.086 0.000 0.938 85 K CB -0.272 32.212 32.500 -0.025 0.000 0.718 85 K HN 0.276 nan 8.250 nan 0.000 0.442 86 L N 0.348 121.670 121.223 0.165 0.000 2.261 86 L HA -0.187 4.153 4.340 0.000 0.000 0.216 86 L C 1.728 178.843 176.870 0.408 0.000 1.114 86 L CA 1.123 56.149 54.840 0.311 0.000 0.777 86 L CB -0.586 41.585 42.059 0.187 0.000 0.910 86 L HN 0.343 nan 8.230 nan 0.000 0.440 87 H N -0.815 118.427 119.070 0.286 0.000 2.543 87 H HA -0.152 4.404 4.556 0.000 0.000 0.286 87 H C 2.394 177.805 175.328 0.137 0.000 1.037 87 H CA 1.321 57.424 56.048 0.092 0.000 1.250 87 H CB -0.123 29.669 29.762 0.050 0.000 1.373 87 H HN 0.622 nan 8.280 nan 0.000 0.580 88 C N -1.123 118.363 119.300 0.311 0.000 2.419 88 C HA -0.150 4.310 4.460 0.000 0.000 0.281 88 C C 2.366 177.614 174.990 0.430 0.000 1.336 88 C CA -0.115 59.091 59.018 0.313 0.000 1.770 88 C CB -1.147 26.675 27.740 0.137 0.000 1.929 88 C HN 0.665 nan 8.230 nan 0.000 0.509 89 W N 1.565 123.091 121.300 0.376 0.000 2.595 89 W HA 0.074 4.734 4.660 0.000 0.000 0.257 89 W C 2.125 178.735 176.519 0.152 0.000 1.267 89 W CA 1.093 58.682 57.345 0.407 0.000 1.300 89 W CB -0.386 29.294 29.460 0.367 0.000 1.120 89 W HN 0.411 nan 8.180 nan 0.000 0.618 90 S N 0.305 116.109 115.700 0.173 0.000 2.593 90 S HA 0.116 4.586 4.470 0.000 0.000 0.217 90 S C 0.970 175.624 174.600 0.090 0.000 0.966 90 S CA 0.044 58.251 58.200 0.011 0.000 0.914 90 S CB -0.154 62.912 63.200 -0.224 0.000 0.776 90 S HN 0.032 nan 8.310 nan 0.000 0.523 91 L N 3.194 124.515 121.223 0.163 0.000 2.533 91 L HA 0.101 4.441 4.340 0.000 0.000 0.239 91 L C 1.654 178.610 176.870 0.143 0.000 1.376 91 L CA -0.167 54.785 54.840 0.187 0.000 1.240 91 L CB -0.831 41.425 42.059 0.329 0.000 1.487 91 L HN 0.291 nan 8.230 nan 0.000 0.419 92 T N -3.419 111.173 114.554 0.064 0.000 3.077 92 T HA -0.180 4.170 4.350 0.000 0.000 0.269 92 T C 1.613 176.276 174.700 -0.062 0.000 1.146 92 T CA 0.504 62.619 62.100 0.025 0.000 1.091 92 T CB -0.121 68.765 68.868 0.030 0.000 0.892 92 T HN 0.614 nan 8.240 nan 0.000 0.533 93 Q N 0.042 119.736 119.800 -0.178 0.000 2.515 93 Q HA 0.020 4.360 4.340 0.000 0.000 0.212 93 Q C -0.469 175.179 176.000 -0.585 0.000 0.970 93 Q CA 0.448 56.021 55.803 -0.383 0.000 0.941 93 Q CB -0.609 27.825 28.738 -0.506 0.000 0.998 93 Q HN 0.699 nan 8.270 nan 0.000 0.518 94 Y N 0.242 120.518 120.300 -0.039 0.000 2.485 94 Y HA 0.209 4.759 4.550 0.000 0.000 0.345 94 Y C 1.377 177.229 175.900 -0.081 0.000 0.998 94 Y CA -0.371 57.689 58.100 -0.067 0.000 1.059 94 Y CB 2.041 40.452 38.460 -0.082 0.000 1.234 94 Y HN 0.044 nan 8.280 nan 0.000 0.461 95 S N 0.662 116.408 115.700 0.077 0.000 2.456 95 S HA 0.135 4.605 4.470 0.000 0.000 0.224 95 S C 0.220 174.813 174.600 -0.011 0.000 1.035 95 S CA 0.241 58.453 58.200 0.019 0.000 0.940 95 S CB 0.317 63.523 63.200 0.010 0.000 0.799 95 S HN 0.634 nan 8.310 nan 0.000 0.508 96 K N -0.420 119.973 120.400 -0.011 0.000 2.557 96 K HA 0.553 4.873 4.320 0.000 0.000 0.257 96 K C -2.072 174.517 176.600 -0.019 0.000 0.933 96 K CA -0.735 55.519 56.287 -0.055 0.000 0.820 96 K CB 1.685 34.223 32.500 0.064 0.000 1.330 96 K HN 0.323 nan 8.250 nan 0.000 0.432 97 C N 1.727 120.884 119.300 -0.238 0.000 3.080 97 C HA 0.652 5.112 4.460 0.000 0.000 0.307 97 C C -0.755 174.144 174.990 -0.151 0.000 1.311 97 C CA -0.874 58.059 59.018 -0.142 0.000 1.533 97 C CB 1.581 29.194 27.740 -0.212 0.000 1.970 97 C HN 0.533 nan 8.230 nan 0.000 0.467 98 V N 1.702 121.371 119.914 -0.408 0.000 2.378 98 V HA 0.389 4.509 4.120 0.000 0.000 0.288 98 V C -0.606 175.255 176.094 -0.387 0.000 1.016 98 V CA -0.153 61.824 62.300 -0.538 0.000 0.840 98 V CB 1.105 32.335 31.823 -0.989 0.000 0.994 98 V HN 0.730 nan 8.190 nan 0.000 0.431 99 F N 6.220 125.759 119.950 -0.686 0.000 2.385 99 F HA 0.746 5.273 4.527 0.000 0.000 0.336 99 F C 0.057 175.500 175.800 -0.595 0.000 1.100 99 F CA -0.362 57.170 58.000 -0.780 0.000 1.116 99 F CB 1.224 39.287 39.000 -1.562 0.000 1.166 99 F HN 0.355 nan 8.300 nan 0.000 0.511 100 M N 5.182 124.243 119.600 -0.898 0.000 2.238 100 M HA 0.196 4.676 4.480 0.000 0.000 0.278 100 M C -1.343 174.712 176.300 -0.409 0.000 1.040 100 M CA -0.869 54.177 55.300 -0.423 0.000 0.969 100 M CB 1.746 34.226 32.600 -0.200 0.000 1.694 100 M HN 0.426 nan 8.290 nan 0.000 0.472 101 D N 1.642 121.995 120.400 -0.078 0.000 2.400 101 D HA 0.117 4.757 4.640 0.000 0.000 0.238 101 D C 0.971 177.356 176.300 0.141 0.000 1.157 101 D CA 0.272 54.345 54.000 0.121 0.000 0.889 101 D CB 1.196 42.146 40.800 0.249 0.000 1.199 101 D HN 0.787 nan 8.370 nan 0.000 0.436 102 A N 1.942 124.914 122.820 0.253 0.000 2.125 102 A HA -0.174 4.146 4.320 0.000 0.000 0.219 102 A C 0.915 178.773 177.584 0.456 0.000 1.156 102 A CA 1.147 53.374 52.037 0.317 0.000 0.671 102 A CB -0.216 18.993 19.000 0.349 0.000 0.794 102 A HN 0.548 nan 8.150 nan 0.000 0.459 103 D N 0.168 120.855 120.400 0.480 0.000 2.690 103 D HA 0.114 4.754 4.640 0.000 0.000 0.236 103 D C 0.451 177.013 176.300 0.437 0.000 1.218 103 D CA 0.496 54.755 54.000 0.433 0.000 0.829 103 D CB -0.915 40.059 40.800 0.290 0.000 1.009 103 D HN 0.349 nan 8.370 nan 0.000 0.482 104 T N -2.765 112.001 114.554 0.354 0.000 2.940 104 T HA 0.685 5.035 4.350 0.000 0.000 0.288 104 T C -0.405 174.458 174.700 0.271 0.000 1.045 104 T CA -1.083 61.149 62.100 0.221 0.000 1.018 104 T CB 2.243 71.129 68.868 0.030 0.000 1.151 104 T HN 0.139 nan 8.240 nan 0.000 0.529 105 L N 1.166 122.476 121.223 0.145 0.000 2.493 105 L HA 0.615 4.955 4.340 0.000 0.000 0.265 105 L C -1.505 175.371 176.870 0.010 0.000 0.954 105 L CA -1.085 53.858 54.840 0.173 0.000 0.844 105 L CB 2.188 44.482 42.059 0.393 0.000 1.302 105 L HN 0.631 nan 8.230 nan 0.000 0.405 106 V N 5.651 125.558 119.914 -0.012 0.000 2.432 106 V HA 0.184 4.305 4.120 0.000 0.000 0.275 106 V C 0.514 176.527 176.094 -0.134 0.000 1.043 106 V CA -0.329 61.909 62.300 -0.103 0.000 0.925 106 V CB 1.539 33.285 31.823 -0.129 0.000 0.985 106 V HN 0.617 nan 8.190 nan 0.000 0.466 107 L N 4.493 125.567 121.223 -0.248 0.000 2.640 107 L HA 0.630 4.970 4.340 0.000 0.000 0.230 107 L C 0.695 177.177 176.870 -0.646 0.000 1.123 107 L CA 0.572 55.269 54.840 -0.238 0.000 0.900 107 L CB -0.251 41.771 42.059 -0.063 0.000 1.146 107 L HN 0.824 nan 8.230 nan 0.000 0.484 108 A N -1.057 121.220 122.820 -0.905 0.000 2.586 108 A HA 0.431 4.752 4.320 0.000 0.000 0.291 108 A C -0.840 176.487 177.584 -0.428 0.000 1.062 108 A CA -0.778 50.814 52.037 -0.740 0.000 0.666 108 A CB 0.345 19.176 19.000 -0.282 0.000 1.281 108 A HN 0.018 nan 8.150 nan 0.000 0.421 109 N N 0.120 118.737 118.700 -0.139 0.000 2.411 109 N HA 0.272 5.012 4.740 0.000 0.000 0.261 109 N C 0.518 176.054 175.510 0.043 0.000 1.248 109 N CA 0.836 53.890 53.050 0.005 0.000 0.885 109 N CB 0.063 38.593 38.487 0.072 0.000 1.062 109 N HN 0.715 nan 8.380 nan 0.000 0.471 110 I N -1.000 119.642 120.570 0.119 0.000 3.817 110 I HA 0.350 4.520 4.170 0.000 0.000 0.325 110 I C 0.040 176.340 176.117 0.306 0.000 1.550 110 I CA -0.421 61.024 61.300 0.242 0.000 1.100 110 I CB 0.460 38.624 38.000 0.272 0.000 1.216 110 I HN 0.301 nan 8.210 nan 0.000 0.481 111 D N 2.982 123.576 120.400 0.323 0.000 2.265 111 D HA -0.201 4.439 4.640 0.000 0.000 0.208 111 D C 1.531 178.038 176.300 0.345 0.000 0.977 111 D CA 1.713 55.975 54.000 0.436 0.000 0.871 111 D CB -0.016 40.983 40.800 0.331 0.000 0.925 111 D HN 0.672 nan 8.370 nan 0.000 0.485 112 D N 0.271 120.797 120.400 0.211 0.000 2.378 112 D HA -0.125 4.515 4.640 0.000 0.000 0.227 112 D C 2.026 178.340 176.300 0.024 0.000 1.012 112 D CA 0.033 54.115 54.000 0.137 0.000 0.905 112 D CB -0.387 40.489 40.800 0.126 0.000 0.895 112 D HN 0.290 nan 8.370 nan 0.000 0.532 113 L N -0.672 120.501 121.223 -0.085 0.000 2.291 113 L HA -0.019 4.321 4.340 0.000 0.000 0.214 113 L C 1.661 178.320 176.870 -0.353 0.000 1.120 113 L CA 0.480 55.127 54.840 -0.322 0.000 0.799 113 L CB -0.384 41.403 42.059 -0.453 0.000 0.925 113 L HN -0.080 nan 8.230 nan 0.000 0.446 114 F N 0.077 119.970 119.950 -0.096 0.000 2.771 114 F HA -0.102 4.425 4.527 0.000 0.000 0.299 114 F C 2.074 177.838 175.800 -0.059 0.000 1.177 114 F CA 0.608 58.549 58.000 -0.098 0.000 1.450 114 F CB -0.193 38.753 39.000 -0.091 0.000 1.114 114 F HN 0.123 nan 8.300 nan 0.000 0.587 115 E N -0.353 119.883 120.200 0.060 0.000 2.442 115 E HA 0.008 4.358 4.350 0.000 0.000 0.195 115 E C 0.864 177.471 176.600 0.012 0.000 1.030 115 E CA 0.039 56.466 56.400 0.044 0.000 0.869 115 E CB 0.323 30.043 29.700 0.033 0.000 0.857 115 E HN 0.222 nan 8.360 nan 0.000 0.505 116 R N 1.117 121.599 120.500 -0.030 0.000 2.553 116 R HA 0.347 4.687 4.340 0.000 0.000 0.263 116 R C 0.160 176.461 176.300 0.002 0.000 1.066 116 R CA -0.077 56.008 56.100 -0.026 0.000 1.135 116 R CB 0.598 30.856 30.300 -0.069 0.000 1.148 116 R HN 0.054 nan 8.270 nan 0.000 0.558 117 E N 0.397 120.614 120.200 0.027 0.000 2.299 117 E HA 0.153 4.503 4.350 0.000 0.000 0.260 117 E C -0.941 175.707 176.600 0.080 0.000 0.944 117 E CA -1.117 55.318 56.400 0.058 0.000 0.815 117 E CB 0.872 30.616 29.700 0.073 0.000 1.252 117 E HN 0.297 nan 8.360 nan 0.000 0.418 118 E N 1.759 122.035 120.200 0.128 0.000 3.601 118 E HA -0.189 4.161 4.350 0.000 0.000 0.255 118 E C -0.588 176.081 176.600 0.115 0.000 0.855 118 E CA 0.327 56.840 56.400 0.190 0.000 0.956 118 E CB -0.240 29.645 29.700 0.309 0.000 0.892 118 E HN 0.468 nan 8.360 nan 0.000 0.575 119 L N 3.293 124.479 121.223 -0.062 0.000 3.423 119 L HA -0.234 4.106 4.340 0.000 0.000 0.671 119 L C -1.087 175.675 176.870 -0.180 0.000 1.083 119 L CA 1.113 55.742 54.840 -0.352 0.000 1.201 119 L CB -1.728 39.875 42.059 -0.760 0.000 1.578 119 L HN 0.537 nan 8.230 nan 0.000 0.839 120 S N 1.529 117.143 115.700 -0.142 0.000 2.552 120 S HA 0.925 5.395 4.470 0.000 0.000 0.314 120 S C 0.197 174.724 174.600 -0.122 0.000 1.099 120 S CA 0.102 58.291 58.200 -0.018 0.000 1.070 120 S CB 2.013 65.211 63.200 -0.003 0.000 0.998 120 S HN 0.927 nan 8.310 nan 0.000 0.474 121 A N 2.093 124.841 122.820 -0.120 0.000 2.588 121 A HA 0.962 5.282 4.320 0.000 0.000 0.290 121 A C -0.838 176.762 177.584 0.027 0.000 1.136 121 A CA -0.688 51.251 52.037 -0.164 0.000 0.681 121 A CB 0.688 19.421 19.000 -0.445 0.000 1.282 121 A HN 0.970 nan 8.150 nan 0.000 0.421 122 A N 0.614 123.480 122.820 0.078 0.000 2.264 122 A HA 0.879 5.199 4.320 0.000 0.000 0.304 122 A C -2.570 175.127 177.584 0.188 0.000 1.100 122 A CA -1.774 50.407 52.037 0.240 0.000 0.839 122 A CB 0.201 19.374 19.000 0.288 0.000 1.121 122 A HN 0.584 nan 8.150 nan 0.000 0.496 123 P HA 0.205 nan 4.420 nan 0.000 0.276 123 P C -1.161 176.295 177.300 0.259 0.000 1.244 123 P CA -0.110 63.170 63.100 0.300 0.000 0.801 123 P CB 0.784 32.720 31.700 0.393 0.000 1.006 124 D N 1.519 122.033 120.400 0.191 0.000 2.249 124 D HA 0.234 4.875 4.640 0.000 0.000 0.246 124 D C -1.600 174.800 176.300 0.166 0.000 1.114 124 D CA -2.444 51.674 54.000 0.197 0.000 0.854 124 D CB 0.693 41.584 40.800 0.150 0.000 1.132 124 D HN 0.066 nan 8.370 nan 0.000 0.461 125 P HA -0.039 nan 4.420 nan 0.000 0.220 125 P C 1.045 178.397 177.300 0.086 0.000 1.144 125 P CA 0.835 63.986 63.100 0.085 0.000 0.800 125 P CB 0.297 32.084 31.700 0.146 0.000 0.772 126 G N -1.654 107.225 108.800 0.132 0.000 2.616 126 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 126 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 126 G C -0.215 174.821 174.900 0.228 0.000 1.284 126 G CA 0.063 45.260 45.100 0.162 0.000 0.823 126 G HN 0.258 nan 8.290 nan 0.000 0.569 127 W N 3.234 124.562 121.300 0.047 0.000 2.453 127 W HA 0.385 5.045 4.660 0.000 0.000 0.298 127 W C -1.912 174.654 176.519 0.080 0.000 0.983 127 W CA -2.308 55.066 57.345 0.047 0.000 1.600 127 W CB 1.338 30.820 29.460 0.037 0.000 1.430 127 W HN 0.186 nan 8.180 nan 0.000 0.422 128 P HA -0.202 nan 4.420 nan 0.000 0.229 128 P C 0.463 177.928 177.300 0.274 0.000 1.147 128 P CA 1.360 64.544 63.100 0.140 0.000 0.766 128 P CB 0.298 32.012 31.700 0.024 0.000 0.775 129 D N -1.309 119.272 120.400 0.301 0.000 2.368 129 D HA 0.103 4.743 4.640 0.000 0.000 0.218 129 D C 0.029 176.692 176.300 0.604 0.000 1.112 129 D CA 0.043 54.311 54.000 0.447 0.000 0.834 129 D CB -0.093 40.892 40.800 0.309 0.000 0.953 129 D HN 0.137 nan 8.370 nan 0.000 0.505 130 C N 0.645 120.233 119.300 0.480 0.000 2.561 130 C HA 0.592 5.052 4.460 0.000 0.000 0.319 130 C C -0.309 174.608 174.990 -0.122 0.000 1.198 130 C CA -1.143 57.982 59.018 0.179 0.000 1.665 130 C CB 0.482 28.309 27.740 0.145 0.000 2.258 130 C HN 0.236 nan 8.230 nan 0.000 0.493 131 F N 1.125 120.769 119.950 -0.511 0.000 2.397 131 F HA 0.459 4.986 4.527 0.000 0.000 0.331 131 F C 0.154 175.760 175.800 -0.324 0.000 1.090 131 F CA -0.971 56.524 58.000 -0.842 0.000 1.065 131 F CB 0.432 38.495 39.000 -1.562 0.000 1.184 131 F HN 0.575 nan 8.300 nan 0.000 0.499 132 N N 1.728 120.447 118.700 0.033 0.000 2.411 132 N HA 0.001 4.741 4.740 0.000 0.000 0.259 132 N C 0.524 176.155 175.510 0.201 0.000 1.103 132 N CA 0.135 53.247 53.050 0.104 0.000 0.954 132 N CB 0.983 39.580 38.487 0.184 0.000 1.085 132 N HN 0.886 nan 8.380 nan 0.000 0.485 133 S N 2.146 117.950 115.700 0.173 0.000 2.881 133 S HA 0.015 4.485 4.470 0.000 0.000 0.228 133 S C 1.528 176.318 174.600 0.316 0.000 0.965 133 S CA 0.043 58.430 58.200 0.313 0.000 0.998 133 S CB -0.133 63.160 63.200 0.156 0.000 0.795 133 S HN 0.639 nan 8.310 nan 0.000 0.518 134 G N 0.500 109.383 108.800 0.139 0.000 2.430 134 G HA2 0.239 4.199 3.960 0.000 0.000 0.216 134 G HA3 0.239 4.199 3.960 0.000 0.000 0.216 134 G C 0.185 175.005 174.900 -0.133 0.000 1.146 134 G CA 0.473 45.486 45.100 -0.144 0.000 0.793 134 G HN 0.533 nan 8.290 nan 0.000 0.537 135 V N 0.801 120.689 119.914 -0.044 0.000 2.610 135 V HA 0.572 4.692 4.120 0.000 0.000 0.298 135 V C -1.298 174.780 176.094 -0.026 0.000 1.067 135 V CA -0.859 61.372 62.300 -0.116 0.000 0.894 135 V CB 1.344 33.104 31.823 -0.104 0.000 1.015 135 V HN 0.356 nan 8.190 nan 0.000 0.432 136 F N 3.374 123.252 119.950 -0.119 0.000 2.645 136 F HA 0.933 5.460 4.527 0.000 0.000 0.310 136 F C -1.149 174.517 175.800 -0.223 0.000 1.102 136 F CA -1.410 56.456 58.000 -0.224 0.000 0.952 136 F CB 1.634 40.446 39.000 -0.314 0.000 1.326 136 F HN 0.126 nan 8.300 nan 0.000 0.456 137 V N 3.212 123.147 119.914 0.034 0.000 2.398 137 V HA 0.581 4.702 4.120 0.000 0.000 0.286 137 V C -0.763 175.440 176.094 0.181 0.000 1.026 137 V CA -0.714 61.577 62.300 -0.016 0.000 0.868 137 V CB 0.741 32.466 31.823 -0.162 0.000 0.982 137 V HN 0.941 nan 8.190 nan 0.000 0.443 138 Y N 2.291 122.524 120.300 -0.112 0.000 2.677 138 Y HA 0.818 5.368 4.550 0.000 0.000 0.334 138 Y C -0.770 175.102 175.900 -0.047 0.000 1.154 138 Y CA -1.514 56.539 58.100 -0.077 0.000 1.070 138 Y CB 2.001 40.299 38.460 -0.271 0.000 1.294 138 Y HN 0.388 nan 8.280 nan 0.000 0.475 139 Q N 3.512 123.269 119.800 -0.070 0.000 2.368 139 Q HA 0.407 4.747 4.340 0.000 0.000 0.263 139 Q C -2.705 173.250 176.000 -0.074 0.000 1.009 139 Q CA -2.503 53.230 55.803 -0.116 0.000 0.818 139 Q CB 1.878 30.671 28.738 0.091 0.000 1.239 139 Q HN 0.358 nan 8.270 nan 0.000 0.464 140 P HA -0.063 nan 4.420 nan 0.000 0.265 140 P C -0.754 176.676 177.300 0.217 0.000 1.193 140 P CA 0.213 63.309 63.100 -0.005 0.000 0.765 140 P CB 0.982 32.650 31.700 -0.055 0.000 0.823 141 S N 2.268 118.205 115.700 0.396 0.000 2.605 141 S HA 0.094 4.564 4.470 0.000 0.000 0.279 141 S C 0.488 175.257 174.600 0.281 0.000 1.166 141 S CA -0.704 57.667 58.200 0.285 0.000 0.975 141 S CB 1.073 64.436 63.200 0.271 0.000 1.111 141 S HN 0.175 nan 8.310 nan 0.000 0.465 142 V N 4.979 125.015 119.914 0.202 0.000 2.469 142 V HA -0.110 4.010 4.120 0.000 0.000 0.251 142 V C 1.804 178.019 176.094 0.201 0.000 1.064 142 V CA 2.805 65.231 62.300 0.210 0.000 1.066 142 V CB -0.506 31.403 31.823 0.144 0.000 0.667 142 V HN 0.937 nan 8.190 nan 0.000 0.461 143 E N -0.321 119.961 120.200 0.136 0.000 2.015 143 E HA -0.156 4.194 4.350 0.000 0.000 0.191 143 E C 2.237 178.856 176.600 0.032 0.000 0.991 143 E CA 1.853 58.301 56.400 0.080 0.000 0.802 143 E CB -0.577 29.163 29.700 0.067 0.000 0.759 143 E HN 0.566 nan 8.360 nan 0.000 0.447 144 T N 0.592 115.165 114.554 0.031 0.000 2.721 144 T HA -0.257 4.093 4.350 0.000 0.000 0.268 144 T C 1.543 176.046 174.700 -0.329 0.000 1.038 144 T CA 1.636 63.644 62.100 -0.154 0.000 1.145 144 T CB -0.468 68.332 68.868 -0.113 0.000 0.858 144 T HN 0.243 nan 8.240 nan 0.000 0.459 145 Y N 2.738 122.913 120.300 -0.209 0.000 2.114 145 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 145 Y C 2.293 178.087 175.900 -0.176 0.000 1.143 145 Y CA 1.294 59.282 58.100 -0.185 0.000 1.135 145 Y CB -0.628 37.839 38.460 0.012 0.000 0.980 145 Y HN 0.137 nan 8.280 nan 0.000 0.499 146 N N 0.161 118.745 118.700 -0.194 0.000 2.223 146 N HA -0.180 4.560 4.740 0.000 0.000 0.185 146 N C 1.720 177.112 175.510 -0.195 0.000 1.016 146 N CA 1.336 54.252 53.050 -0.225 0.000 0.863 146 N CB -0.271 38.197 38.487 -0.032 0.000 0.983 146 N HN 0.536 nan 8.380 nan 0.000 0.429 147 Q N 1.064 120.765 119.800 -0.166 0.000 2.002 147 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 147 Q C 2.481 178.423 176.000 -0.097 0.000 0.988 147 Q CA 1.006 56.765 55.803 -0.073 0.000 0.843 147 Q CB -0.717 28.023 28.738 0.003 0.000 0.908 147 Q HN 0.413 nan 8.270 nan 0.000 0.420 148 L N 0.134 121.097 121.223 -0.432 0.000 2.012 148 L HA -0.238 4.102 4.340 0.000 0.000 0.210 148 L C 2.480 179.177 176.870 -0.288 0.000 1.073 148 L CA 0.638 55.188 54.840 -0.484 0.000 0.748 148 L CB -0.648 40.950 42.059 -0.768 0.000 0.891 148 L HN 0.185 nan 8.230 nan 0.000 0.431 149 L N -0.429 120.551 121.223 -0.404 0.000 2.021 149 L HA -0.318 4.022 4.340 0.000 0.000 0.215 149 L C 2.731 179.510 176.870 -0.152 0.000 1.074 149 L CA 1.962 56.599 54.840 -0.339 0.000 0.760 149 L CB -1.134 40.637 42.059 -0.480 0.000 0.889 149 L HN 0.366 nan 8.230 nan 0.000 0.433 150 H N -0.798 118.165 119.070 -0.178 0.000 2.290 150 H HA -0.122 4.434 4.556 0.000 0.000 0.298 150 H C 2.204 177.483 175.328 -0.081 0.000 1.087 150 H CA 2.284 58.269 56.048 -0.106 0.000 1.291 150 H CB -0.122 29.593 29.762 -0.079 0.000 1.369 150 H HN 0.173 nan 8.280 nan 0.000 0.492 151 V N 1.702 121.737 119.914 0.203 0.000 2.282 151 V HA -0.324 3.796 4.120 0.000 0.000 0.249 151 V C 3.146 179.251 176.094 0.018 0.000 1.057 151 V CA 1.911 64.294 62.300 0.138 0.000 1.032 151 V CB -1.451 30.458 31.823 0.144 0.000 0.645 151 V HN 0.613 nan 8.190 nan 0.000 0.447 152 A N -0.470 122.325 122.820 -0.042 0.000 1.865 152 A HA -0.292 4.028 4.320 0.000 0.000 0.217 152 A C 2.582 180.115 177.584 -0.085 0.000 1.191 152 A CA 2.576 54.568 52.037 -0.076 0.000 0.623 152 A CB -1.017 17.918 19.000 -0.109 0.000 0.826 152 A HN 0.505 nan 8.150 nan 0.000 0.444 153 S N -0.963 114.665 115.700 -0.120 0.000 2.370 153 S HA -0.222 4.248 4.470 0.000 0.000 0.226 153 S C 2.030 176.546 174.600 -0.141 0.000 1.033 153 S CA 1.969 60.080 58.200 -0.147 0.000 1.011 153 S CB -0.299 62.775 63.200 -0.211 0.000 0.852 153 S HN 0.618 nan 8.310 nan 0.000 0.457 154 E N 0.490 120.600 120.200 -0.150 0.000 2.046 154 E HA -0.081 4.269 4.350 0.000 0.000 0.190 154 E C 2.063 178.637 176.600 -0.043 0.000 0.982 154 E CA 1.541 57.882 56.400 -0.098 0.000 0.800 154 E CB 0.032 29.709 29.700 -0.038 0.000 0.756 154 E HN 0.820 nan 8.360 nan 0.000 0.449 155 Q N -1.562 118.225 119.800 -0.022 0.000 2.164 155 Q HA 0.324 4.664 4.340 0.000 0.000 0.226 155 Q C 0.883 176.876 176.000 -0.012 0.000 0.813 155 Q CA 0.057 55.854 55.803 -0.010 0.000 0.978 155 Q CB 1.253 29.996 28.738 0.009 0.000 1.149 155 Q HN 0.186 nan 8.270 nan 0.000 0.489 156 G N 2.184 110.966 108.800 -0.031 0.000 2.633 156 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 156 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 156 G C -0.498 174.375 174.900 -0.046 0.000 1.310 156 G CA 0.026 45.100 45.100 -0.043 0.000 0.914 156 G HN 0.348 nan 8.290 nan 0.000 0.569 157 S N -0.472 115.182 115.700 -0.076 0.000 2.462 157 S HA 0.570 5.040 4.470 0.000 0.000 0.294 157 S C 1.162 175.702 174.600 -0.101 0.000 1.144 157 S CA 0.412 58.522 58.200 -0.150 0.000 1.088 157 S CB 0.482 63.560 63.200 -0.203 0.000 1.009 157 S HN 1.572 nan 8.310 nan 0.000 0.484 158 F N 3.426 123.331 119.950 -0.075 0.000 2.771 158 F HA 0.247 4.774 4.527 0.000 0.000 0.299 158 F C 0.950 176.697 175.800 -0.089 0.000 1.177 158 F CA 0.430 58.378 58.000 -0.087 0.000 1.450 158 F CB -0.188 38.744 39.000 -0.112 0.000 1.114 158 F HN 0.569 nan 8.300 nan 0.000 0.587 159 D N -1.451 118.812 120.400 -0.227 0.000 2.594 159 D HA 0.177 4.817 4.640 0.000 0.000 0.256 159 D C 1.633 177.858 176.300 -0.126 0.000 1.393 159 D CA 0.205 54.132 54.000 -0.123 0.000 0.797 159 D CB -0.197 40.481 40.800 -0.203 0.000 1.110 159 D HN 0.327 nan 8.370 nan 0.000 0.495 160 G N -0.192 108.535 108.800 -0.121 0.000 2.196 160 G HA2 -0.202 3.758 3.960 0.000 0.000 0.268 160 G HA3 -0.202 3.758 3.960 0.000 0.000 0.268 160 G C 0.660 175.501 174.900 -0.097 0.000 0.975 160 G CA 0.524 45.572 45.100 -0.087 0.000 0.648 160 G HN 0.874 nan 8.290 nan 0.000 0.538 161 G N -0.750 107.963 108.800 -0.146 0.000 2.887 161 G HA2 0.573 4.533 3.960 0.000 0.000 0.277 161 G HA3 0.573 4.533 3.960 0.000 0.000 0.277 161 G C 0.691 175.500 174.900 -0.151 0.000 1.346 161 G CA 0.655 45.684 45.100 -0.118 0.000 1.058 161 G HN 0.313 nan 8.290 nan 0.000 0.535 162 D N -1.269 119.068 120.400 -0.104 0.000 2.194 162 D HA -0.170 4.470 4.640 0.000 0.000 0.204 162 D C 1.769 177.972 176.300 -0.162 0.000 0.964 162 D CA 0.769 54.707 54.000 -0.104 0.000 0.846 162 D CB -0.064 40.710 40.800 -0.045 0.000 0.962 162 D HN 0.515 nan 8.370 nan 0.000 0.490 163 Q N 0.914 120.605 119.800 -0.181 0.000 2.170 163 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 163 Q C 2.206 177.925 176.000 -0.467 0.000 0.976 163 Q CA 1.713 57.354 55.803 -0.270 0.000 0.858 163 Q CB -0.265 28.354 28.738 -0.199 0.000 0.907 163 Q HN 0.400 nan 8.270 nan 0.000 0.433 164 G N 0.836 109.264 108.800 -0.622 0.000 2.403 164 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 164 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 164 G C 1.280 175.803 174.900 -0.628 0.000 1.154 164 G CA 0.635 45.015 45.100 -1.200 0.000 0.784 164 G HN 0.350 nan 8.290 nan 0.000 0.538 165 L N 0.646 121.664 121.223 -0.342 0.000 1.988 165 L HA 0.186 4.526 4.340 0.000 0.000 0.207 165 L C 2.667 179.509 176.870 -0.048 0.000 1.071 165 L CA 1.345 56.094 54.840 -0.151 0.000 0.744 165 L CB -0.678 41.304 42.059 -0.128 0.000 0.893 165 L HN 0.162 nan 8.230 nan 0.000 0.433 166 L N 0.056 121.242 121.223 -0.062 0.000 2.263 166 L HA -0.235 4.105 4.340 0.000 0.000 0.216 166 L C 2.107 179.128 176.870 0.251 0.000 1.111 166 L CA 1.054 55.972 54.840 0.129 0.000 0.773 166 L CB -0.701 41.380 42.059 0.037 0.000 0.906 166 L HN 0.475 nan 8.230 nan 0.000 0.439 167 N N -1.152 117.486 118.700 -0.104 0.000 2.409 167 N HA -0.051 4.689 4.740 0.000 0.000 0.174 167 N C 1.705 177.322 175.510 0.177 0.000 1.037 167 N CA 1.082 54.063 53.050 -0.115 0.000 0.898 167 N CB 0.322 38.635 38.487 -0.290 0.000 1.010 167 N HN 0.231 nan 8.380 nan 0.000 0.445 168 T N 0.403 115.059 114.554 0.170 0.000 2.904 168 T HA -0.023 4.327 4.350 0.000 0.000 0.267 168 T C 1.501 176.268 174.700 0.112 0.000 1.059 168 T CA 0.497 62.696 62.100 0.164 0.000 1.137 168 T CB -0.089 68.865 68.868 0.143 0.000 0.879 168 T HN 0.137 nan 8.240 nan 0.000 0.467 169 F N 1.484 121.432 119.950 -0.004 0.000 2.049 169 F HA 0.197 4.724 4.527 0.000 0.000 0.288 169 F C 0.329 176.034 175.800 -0.157 0.000 1.141 169 F CA 0.545 58.445 58.000 -0.167 0.000 1.165 169 F CB -0.277 38.523 39.000 -0.334 0.000 1.012 169 F HN 0.013 nan 8.300 nan 0.000 0.475 170 F N 2.719 122.958 119.950 0.482 0.000 2.662 170 F HA 0.109 4.636 4.527 0.000 0.000 0.365 170 F C 1.148 177.169 175.800 0.370 0.000 1.222 170 F CA -0.115 58.123 58.000 0.396 0.000 1.315 170 F CB -1.271 37.986 39.000 0.428 0.000 1.711 170 F HN 0.223 nan 8.300 nan 0.000 0.651 171 N N -1.575 117.299 118.700 0.290 0.000 2.362 171 N HA -0.015 4.725 4.740 0.000 0.000 0.211 171 N C 0.490 176.156 175.510 0.260 0.000 1.170 171 N CA 0.038 53.248 53.050 0.267 0.000 0.828 171 N CB 0.138 38.697 38.487 0.121 0.000 1.034 171 N HN 0.209 nan 8.380 nan 0.000 0.475 172 S N -0.727 115.159 115.700 0.310 0.000 2.540 172 S HA 0.011 4.481 4.470 0.000 0.000 0.222 172 S C 0.887 175.668 174.600 0.302 0.000 1.008 172 S CA -0.805 57.537 58.200 0.236 0.000 0.939 172 S CB -0.270 63.030 63.200 0.166 0.000 0.865 172 S HN 0.562 nan 8.310 nan 0.000 0.499 173 W N 3.445 124.902 121.300 0.261 0.000 2.321 173 W HA -0.232 4.428 4.660 0.000 0.000 0.306 173 W C 2.251 178.971 176.519 0.336 0.000 1.217 173 W CA 1.822 59.328 57.345 0.268 0.000 1.257 173 W CB -0.451 29.191 29.460 0.302 0.000 1.145 173 W HN 0.278 nan 8.180 nan 0.000 0.509 174 A N -0.699 122.337 122.820 0.360 0.000 1.969 174 A HA -0.158 4.162 4.320 0.000 0.000 0.218 174 A C 1.841 179.417 177.584 -0.013 0.000 1.169 174 A CA 2.401 54.501 52.037 0.105 0.000 0.635 174 A CB -1.303 17.913 19.000 0.360 0.000 0.810 174 A HN 0.410 nan 8.150 nan 0.000 0.445 175 T N -4.618 109.950 114.554 0.023 0.000 3.132 175 T HA 0.377 4.727 4.350 0.000 0.000 0.274 175 T C 0.104 174.771 174.700 -0.056 0.000 1.011 175 T CA 0.317 62.401 62.100 -0.026 0.000 0.899 175 T CB 0.163 69.042 68.868 0.018 0.000 1.089 175 T HN 0.095 nan 8.240 nan 0.000 0.543 176 T N 2.451 116.964 114.554 -0.068 0.000 2.952 176 T HA 0.464 4.814 4.350 0.000 0.000 0.305 176 T C -1.510 173.140 174.700 -0.084 0.000 1.064 176 T CA -0.444 61.622 62.100 -0.056 0.000 1.008 176 T CB 1.654 70.531 68.868 0.014 0.000 1.078 176 T HN 0.232 nan 8.240 nan 0.000 0.459 177 D N 1.747 122.096 120.400 -0.085 0.000 3.908 177 D HA -0.143 4.497 4.640 0.000 0.000 0.237 177 D C 0.608 176.827 176.300 -0.136 0.000 1.091 177 D CA 0.045 54.002 54.000 -0.072 0.000 1.147 177 D CB -0.343 40.456 40.800 -0.002 0.000 0.857 177 D HN 0.563 nan 8.370 nan 0.000 0.410 178 I N 3.450 123.896 120.570 -0.208 0.000 2.657 178 I HA -0.159 4.011 4.170 0.000 0.000 0.261 178 I C 2.356 178.410 176.117 -0.104 0.000 1.212 178 I CA 1.296 62.413 61.300 -0.304 0.000 1.453 178 I CB -0.046 37.801 38.000 -0.256 0.000 1.092 178 I HN 0.329 nan 8.210 nan 0.000 0.452 179 R N -0.035 120.440 120.500 -0.041 0.000 2.280 179 R HA -0.045 4.295 4.340 0.000 0.000 0.207 179 R C 1.392 177.727 176.300 0.057 0.000 1.043 179 R CA 0.671 56.777 56.100 0.010 0.000 1.006 179 R CB -0.046 30.259 30.300 0.007 0.000 0.885 179 R HN 0.324 nan 8.270 nan 0.000 0.467 180 K N -0.328 120.127 120.400 0.093 0.000 2.410 180 K HA 0.044 4.365 4.320 0.000 0.000 0.200 180 K C -0.547 176.274 176.600 0.370 0.000 1.023 180 K CA 0.041 56.438 56.287 0.184 0.000 1.149 180 K CB 0.420 33.036 32.500 0.194 0.000 0.859 180 K HN 0.073 nan 8.250 nan 0.000 0.514 181 H N 0.934 120.058 119.070 0.091 0.000 2.746 181 H HA 0.220 4.776 4.556 0.000 0.000 0.269 181 H C -0.432 175.017 175.328 0.202 0.000 1.248 181 H CA -0.443 55.729 56.048 0.207 0.000 1.258 181 H CB 0.107 29.857 29.762 -0.020 0.000 1.441 181 H HN -0.037 nan 8.280 nan 0.000 0.508 182 L N 4.769 126.160 121.223 0.280 0.000 2.485 182 L HA 0.158 4.498 4.340 0.000 0.000 0.275 182 L C -1.821 175.213 176.870 0.273 0.000 1.207 182 L CA -1.721 53.206 54.840 0.144 0.000 0.855 182 L CB 0.378 42.458 42.059 0.035 0.000 1.114 182 L HN 0.377 nan 8.230 nan 0.000 0.485 183 P HA -0.038 nan 4.420 nan 0.000 0.268 183 P C 0.460 178.003 177.300 0.406 0.000 1.204 183 P CA 0.018 63.337 63.100 0.364 0.000 0.768 183 P CB 0.373 32.293 31.700 0.368 0.000 0.842 184 F N 4.100 124.148 119.950 0.165 0.000 2.214 184 F HA -0.243 4.284 4.527 0.000 0.000 0.302 184 F C 1.580 177.440 175.800 0.099 0.000 1.063 184 F CA 0.991 59.070 58.000 0.132 0.000 1.319 184 F CB -0.022 39.037 39.000 0.099 0.000 1.046 184 F HN 0.293 nan 8.300 nan 0.000 0.505 185 I N -2.946 117.666 120.570 0.069 0.000 3.550 185 I HA -0.151 4.019 4.170 0.000 0.000 0.295 185 I C 0.851 176.806 176.117 -0.271 0.000 1.291 185 I CA 0.696 61.906 61.300 -0.151 0.000 1.298 185 I CB -0.912 37.006 38.000 -0.137 0.000 1.026 185 I HN 0.074 nan 8.210 nan 0.000 0.491 186 Y N 0.738 120.988 120.300 -0.084 0.000 2.458 186 Y HA 0.225 4.775 4.550 0.000 0.000 0.254 186 Y C 1.490 177.308 175.900 -0.136 0.000 1.120 186 Y CA 0.063 58.111 58.100 -0.085 0.000 1.282 186 Y CB 0.341 38.781 38.460 -0.034 0.000 1.109 186 Y HN 0.256 nan 8.280 nan 0.000 0.526 187 N N 0.682 119.345 118.700 -0.062 0.000 2.536 187 N HA 0.041 4.781 4.740 0.000 0.000 0.286 187 N C -1.187 174.098 175.510 -0.375 0.000 1.577 187 N CA -0.100 52.863 53.050 -0.145 0.000 0.883 187 N CB 0.086 38.561 38.487 -0.020 0.000 1.390 187 N HN 0.076 nan 8.380 nan 0.000 0.491 188 L N 2.497 123.375 121.223 -0.574 0.000 2.530 188 L HA 0.204 4.544 4.340 0.000 0.000 0.273 188 L C 0.434 176.997 176.870 -0.512 0.000 1.141 188 L CA -0.015 54.314 54.840 -0.852 0.000 0.905 188 L CB -0.007 41.723 42.059 -0.549 0.000 1.202 188 L HN 0.255 nan 8.230 nan 0.000 0.473 189 S N 2.791 118.266 115.700 -0.376 0.000 2.528 189 S HA 0.160 4.630 4.470 0.000 0.000 0.277 189 S C 1.071 175.574 174.600 -0.162 0.000 1.297 189 S CA -0.065 58.048 58.200 -0.146 0.000 1.052 189 S CB 0.613 63.836 63.200 0.038 0.000 0.917 189 S HN 0.889 nan 8.310 nan 0.000 0.492 190 S N 3.402 118.970 115.700 -0.221 0.000 2.894 190 S HA 0.024 4.494 4.470 0.000 0.000 0.231 190 S C 1.100 175.545 174.600 -0.259 0.000 0.971 190 S CA 0.388 58.497 58.200 -0.152 0.000 1.005 190 S CB -1.275 61.937 63.200 0.020 0.000 0.799 190 S HN 0.941 nan 8.310 nan 0.000 0.527 191 I N -3.645 116.766 120.570 -0.264 0.000 3.718 191 I HA 0.263 4.433 4.170 0.000 0.000 0.297 191 I C 1.766 177.671 176.117 -0.354 0.000 1.220 191 I CA -0.059 60.946 61.300 -0.492 0.000 1.381 191 I CB -0.348 37.428 38.000 -0.375 0.000 1.238 191 I HN 0.121 nan 8.210 nan 0.000 0.448 192 S N 2.382 118.053 115.700 -0.048 0.000 2.447 192 S HA -0.006 4.464 4.470 0.000 0.000 0.233 192 S C 1.803 176.509 174.600 0.176 0.000 1.006 192 S CA 1.528 59.816 58.200 0.148 0.000 0.957 192 S CB -0.560 62.874 63.200 0.389 0.000 0.773 192 S HN 0.662 nan 8.310 nan 0.000 0.507 193 I N -0.510 120.067 120.570 0.013 0.000 3.334 193 I HA 0.073 4.243 4.170 0.000 0.000 0.282 193 I C 1.212 177.281 176.117 -0.080 0.000 1.313 193 I CA 0.612 61.772 61.300 -0.233 0.000 1.396 193 I CB -1.081 36.540 38.000 -0.632 0.000 1.054 193 I HN 0.526 nan 8.210 nan 0.000 0.495 194 Y N -2.743 117.544 120.300 -0.022 0.000 2.491 194 Y HA 0.351 4.901 4.550 0.000 0.000 0.276 194 Y C 1.809 177.755 175.900 0.077 0.000 1.041 194 Y CA 0.279 58.386 58.100 0.012 0.000 1.191 194 Y CB -0.383 38.048 38.460 -0.049 0.000 1.365 194 Y HN 0.002 nan 8.280 nan 0.000 0.566 195 S N 0.650 116.506 115.700 0.260 0.000 2.329 195 S HA -0.116 4.354 4.470 0.000 0.000 0.215 195 S C 0.805 175.591 174.600 0.311 0.000 1.031 195 S CA 0.913 59.256 58.200 0.239 0.000 0.985 195 S CB -0.600 62.629 63.200 0.050 0.000 0.917 195 S HN 0.611 nan 8.310 nan 0.000 0.441 196 Y N 2.335 122.728 120.300 0.156 0.000 2.883 196 Y HA 0.260 4.810 4.550 0.000 0.000 0.385 196 Y C 1.088 177.117 175.900 0.215 0.000 1.067 196 Y CA -0.859 57.335 58.100 0.157 0.000 1.682 196 Y CB -0.014 38.527 38.460 0.134 0.000 1.606 196 Y HN 0.219 nan 8.280 nan 0.000 0.508 197 L N 2.898 124.345 121.223 0.373 0.000 2.082 197 L HA -0.226 4.114 4.340 0.000 0.000 0.223 197 L C -1.026 175.980 176.870 0.226 0.000 1.086 197 L CA 2.308 57.330 54.840 0.304 0.000 0.793 197 L CB -1.555 40.653 42.059 0.249 0.000 0.896 197 L HN 0.340 nan 8.230 nan 0.000 0.441 198 P HA -0.163 nan 4.420 nan 0.000 0.214 198 P C 1.650 178.860 177.300 -0.149 0.000 1.163 198 P CA 2.167 65.285 63.100 0.030 0.000 0.883 198 P CB -0.218 31.550 31.700 0.112 0.000 0.788 199 A N -1.060 121.500 122.820 -0.435 0.000 1.917 199 A HA -0.246 4.074 4.320 0.000 0.000 0.219 199 A C 2.162 179.749 177.584 0.004 0.000 1.182 199 A CA 1.773 53.573 52.037 -0.394 0.000 0.633 199 A CB -1.899 16.561 19.000 -0.900 0.000 0.819 199 A HN 0.173 nan 8.150 nan 0.000 0.448 200 F N 0.882 120.832 119.950 0.000 0.000 2.075 200 F HA -0.130 4.397 4.527 0.000 0.000 0.297 200 F C 2.087 177.901 175.800 0.023 0.000 1.113 200 F CA 2.131 60.193 58.000 0.104 0.000 1.218 200 F CB -0.302 38.788 39.000 0.150 0.000 0.984 200 F HN 0.137 nan 8.300 nan 0.000 0.472 201 K N 0.177 120.496 120.400 -0.133 0.000 2.281 201 K HA -0.143 4.177 4.320 0.000 0.000 0.203 201 K C 2.141 178.510 176.600 -0.386 0.000 1.046 201 K CA 1.009 57.148 56.287 -0.248 0.000 0.938 201 K CB -0.440 32.025 32.500 -0.058 0.000 0.737 201 K HN 0.412 nan 8.250 nan 0.000 0.458 202 A N 0.479 123.006 122.820 -0.489 0.000 1.861 202 A HA 0.015 4.336 4.320 0.000 0.000 0.212 202 A C 1.441 178.463 177.584 -0.936 0.000 1.199 202 A CA 0.843 52.377 52.037 -0.838 0.000 0.613 202 A CB -0.122 18.098 19.000 -1.301 0.000 0.846 202 A HN 0.258 nan 8.150 nan 0.000 0.446 203 F N -1.141 118.698 119.950 -0.185 0.000 2.767 203 F HA 0.304 4.831 4.527 0.000 0.000 0.323 203 F C 2.158 177.847 175.800 -0.184 0.000 1.091 203 F CA -0.162 57.756 58.000 -0.136 0.000 1.192 203 F CB -0.410 38.565 39.000 -0.042 0.000 1.056 203 F HN 0.192 nan 8.300 nan 0.000 0.571 204 G N 0.802 109.426 108.800 -0.292 0.000 2.479 204 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 204 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 204 G C 1.843 176.606 174.900 -0.228 0.000 1.115 204 G CA 1.007 45.836 45.100 -0.452 0.000 0.757 204 G HN 0.417 nan 8.290 nan 0.000 0.560 205 A N 1.621 124.273 122.820 -0.280 0.000 1.908 205 A HA -0.128 4.192 4.320 0.000 0.000 0.218 205 A C 2.138 179.719 177.584 -0.005 0.000 1.181 205 A CA 1.928 53.898 52.037 -0.113 0.000 0.627 205 A CB -0.470 18.453 19.000 -0.128 0.000 0.818 205 A HN 0.463 nan 8.150 nan 0.000 0.445 206 N N 0.661 119.362 118.700 0.002 0.000 2.494 206 N HA 0.267 5.007 4.740 0.000 0.000 0.182 206 N C 0.675 176.169 175.510 -0.027 0.000 1.076 206 N CA 0.578 53.628 53.050 -0.001 0.000 0.908 206 N CB -0.493 38.002 38.487 0.012 0.000 0.967 206 N HN 0.493 nan 8.380 nan 0.000 0.449 207 A N 1.127 123.959 122.820 0.020 0.000 2.600 207 A HA -0.174 4.146 4.320 0.000 0.000 0.253 207 A C 1.011 178.519 177.584 -0.127 0.000 0.997 207 A CA 0.676 52.692 52.037 -0.035 0.000 0.820 207 A CB 0.094 19.144 19.000 0.083 0.000 0.888 207 A HN 0.345 nan 8.150 nan 0.000 0.508 208 K N 1.507 121.755 120.400 -0.254 0.000 2.287 208 K HA 0.250 4.570 4.320 0.000 0.000 0.199 208 K C -0.285 176.160 176.600 -0.260 0.000 1.061 208 K CA 0.649 56.758 56.287 -0.297 0.000 0.976 208 K CB 0.475 32.679 32.500 -0.494 0.000 0.898 208 K HN 0.498 nan 8.250 nan 0.000 0.492 209 V N 1.897 121.654 119.914 -0.262 0.000 2.638 209 V HA 0.279 4.399 4.120 0.000 0.000 0.306 209 V C -0.706 175.190 176.094 -0.329 0.000 1.052 209 V CA -0.928 61.236 62.300 -0.227 0.000 0.885 209 V CB 2.201 33.943 31.823 -0.134 0.000 0.999 209 V HN -0.180 nan 8.190 nan 0.000 0.424 210 V N 3.435 123.117 119.914 -0.387 0.000 2.547 210 V HA 0.442 4.563 4.120 0.000 0.000 0.299 210 V C -0.298 175.534 176.094 -0.436 0.000 1.040 210 V CA -0.579 61.344 62.300 -0.629 0.000 0.913 210 V CB 1.686 32.884 31.823 -1.042 0.000 0.992 210 V HN 0.943 nan 8.190 nan 0.000 0.449 211 H N 4.283 123.016 119.070 -0.561 0.000 2.736 211 H HA 0.385 4.941 4.556 0.000 0.000 0.271 211 H C -0.915 174.210 175.328 -0.338 0.000 1.184 211 H CA -0.843 55.012 56.048 -0.323 0.000 1.378 211 H CB 0.392 30.040 29.762 -0.190 0.000 1.428 211 H HN 0.591 nan 8.280 nan 0.000 0.500 212 F N 6.752 126.670 119.950 -0.053 0.000 2.670 212 F HA 0.020 4.547 4.527 0.000 0.000 0.345 212 F C 0.648 176.287 175.800 -0.269 0.000 1.303 212 F CA -0.190 57.697 58.000 -0.188 0.000 1.172 212 F CB -0.368 38.440 39.000 -0.320 0.000 1.602 212 F HN 0.348 nan 8.300 nan 0.000 0.679 213 L N 0.096 121.150 121.223 -0.282 0.000 2.400 213 L HA 1.073 5.413 4.340 0.000 0.000 0.264 213 L C 0.453 177.238 176.870 -0.143 0.000 1.061 213 L CA -0.669 53.991 54.840 -0.300 0.000 0.799 213 L CB 1.381 43.119 42.059 -0.534 0.000 1.240 213 L HN 0.530 nan 8.230 nan 0.000 0.461 214 G N 0.273 109.016 108.800 -0.094 0.000 2.612 214 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 214 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 214 G C 0.137 175.020 174.900 -0.029 0.000 1.274 214 G CA 0.062 45.131 45.100 -0.051 0.000 0.849 214 G HN 1.260 nan 8.290 nan 0.000 0.595 215 Q N -0.641 119.156 119.800 -0.006 0.000 2.001 215 Q HA -0.234 4.106 4.340 0.000 0.000 0.222 215 Q C 1.177 177.165 176.000 -0.019 0.000 1.063 215 Q CA 2.812 58.616 55.803 0.001 0.000 0.911 215 Q CB -2.005 26.740 28.738 0.012 0.000 1.041 215 Q HN 1.593 nan 8.270 nan 0.000 0.433 216 T N 2.589 117.150 114.554 0.011 0.000 2.728 216 T HA 0.441 4.791 4.350 0.000 0.000 0.296 216 T C 0.039 174.680 174.700 -0.100 0.000 0.940 216 T CA -0.978 61.127 62.100 0.008 0.000 1.013 216 T CB 1.392 70.326 68.868 0.111 0.000 0.912 216 T HN 0.110 nan 8.240 nan 0.000 0.484 217 K N 3.679 123.795 120.400 -0.475 0.000 2.202 217 K HA 0.211 4.531 4.320 0.000 0.000 0.264 217 K C -1.779 174.117 176.600 -1.173 0.000 1.010 217 K CA -2.600 53.032 56.287 -1.091 0.000 0.940 217 K CB 0.511 31.747 32.500 -2.108 0.000 0.983 217 K HN 0.164 nan 8.250 nan 0.000 0.475 218 P HA -0.181 nan 4.420 nan 0.000 0.216 218 P C 0.797 177.381 177.300 -1.194 0.000 1.154 218 P CA 1.634 63.695 63.100 -1.732 0.000 0.865 218 P CB -0.121 29.835 31.700 -2.906 0.000 0.789 219 W N -1.535 119.113 121.300 -1.086 0.000 2.848 219 W HA 0.093 4.753 4.660 0.000 0.000 0.241 219 W C 0.955 177.421 176.519 -0.090 0.000 1.289 219 W CA 0.277 57.249 57.345 -0.621 0.000 1.396 219 W CB -1.753 27.405 29.460 -0.503 0.000 1.138 219 W HN -0.114 nan 8.180 nan 0.000 0.677 220 N N -0.693 117.980 118.700 -0.046 0.000 2.254 220 N HA -0.010 4.730 4.740 0.000 0.000 0.190 220 N C -0.354 175.263 175.510 0.179 0.000 1.107 220 N CA 0.034 53.145 53.050 0.103 0.000 0.869 220 N CB -0.289 38.181 38.487 -0.029 0.000 0.983 220 N HN 0.060 nan 8.380 nan 0.000 0.487 221 Y N 1.290 121.607 120.300 0.028 0.000 2.281 221 Y HA 0.185 4.735 4.550 0.000 0.000 0.337 221 Y C 1.000 176.860 175.900 -0.067 0.000 1.304 221 Y CA -0.308 57.787 58.100 -0.009 0.000 1.465 221 Y CB 0.471 38.932 38.460 0.001 0.000 1.350 221 Y HN -0.269 nan 8.280 nan 0.000 0.575 222 T N 1.952 116.455 114.554 -0.084 0.000 2.779 222 T HA 0.237 4.587 4.350 0.000 0.000 0.280 222 T C -1.485 173.003 174.700 -0.353 0.000 0.987 222 T CA -0.472 61.508 62.100 -0.200 0.000 0.966 222 T CB 0.206 69.002 68.868 -0.120 0.000 0.933 222 T HN 0.354 nan 8.240 nan 0.000 0.442 223 Y N 3.118 122.951 120.300 -0.778 0.000 2.335 223 Y HA 0.351 4.901 4.550 0.000 0.000 0.339 223 Y C -0.137 175.572 175.900 -0.318 0.000 0.987 223 Y CA -1.490 56.167 58.100 -0.739 0.000 1.140 223 Y CB 0.850 38.564 38.460 -1.243 0.000 1.173 223 Y HN 0.520 nan 8.280 nan 0.000 0.486 224 D N 4.247 124.258 120.400 -0.649 0.000 2.393 224 D HA 0.018 4.658 4.640 0.000 0.000 0.232 224 D C 1.173 177.004 176.300 -0.781 0.000 1.192 224 D CA 0.326 54.024 54.000 -0.503 0.000 0.882 224 D CB 1.369 41.974 40.800 -0.325 0.000 1.038 224 D HN 0.818 nan 8.370 nan 0.000 0.499 225 T N 3.022 117.288 114.554 -0.480 0.000 2.759 225 T HA -0.231 4.119 4.350 0.000 0.000 0.269 225 T C 1.620 176.216 174.700 -0.172 0.000 1.042 225 T CA 1.724 63.673 62.100 -0.252 0.000 1.140 225 T CB 0.107 69.002 68.868 0.045 0.000 0.864 225 T HN 0.211 nan 8.240 nan 0.000 0.455 226 K N 0.793 121.100 120.400 -0.156 0.000 2.007 226 K HA -0.015 4.305 4.320 0.000 0.000 0.206 226 K C 2.488 179.022 176.600 -0.109 0.000 1.047 226 K CA 2.218 58.447 56.287 -0.095 0.000 0.937 226 K CB -0.987 31.468 32.500 -0.074 0.000 0.718 226 K HN 0.535 nan 8.250 nan 0.000 0.438 227 T N -1.453 113.006 114.554 -0.159 0.000 3.035 227 T HA 0.034 4.384 4.350 0.000 0.000 0.268 227 T C 0.121 174.739 174.700 -0.137 0.000 1.109 227 T CA 0.376 62.398 62.100 -0.130 0.000 1.119 227 T CB -0.358 68.430 68.868 -0.134 0.000 0.900 227 T HN 0.308 nan 8.240 nan 0.000 0.503 228 K N 1.353 121.602 120.400 -0.252 0.000 3.372 228 K HA -0.134 4.186 4.320 0.000 0.000 0.272 228 K C -0.363 176.214 176.600 -0.038 0.000 1.037 228 K CA 0.509 56.697 56.287 -0.164 0.000 0.777 228 K CB -1.994 30.544 32.500 0.062 0.000 1.347 228 K HN 0.864 nan 8.250 nan 0.000 0.460 229 S N -2.554 112.972 115.700 -0.290 0.000 2.627 229 S HA 0.577 5.047 4.470 0.000 0.000 0.268 229 S C -0.154 174.423 174.600 -0.039 0.000 1.130 229 S CA -0.673 57.565 58.200 0.063 0.000 0.819 229 S CB 1.550 64.766 63.200 0.027 0.000 1.100 229 S HN 0.476 nan 8.310 nan 0.000 0.465 230 V N -0.407 119.566 119.914 0.098 0.000 3.295 230 V HA 0.866 4.986 4.120 0.000 0.000 0.308 230 V C 0.851 176.938 176.094 -0.012 0.000 1.068 230 V CA -0.648 61.663 62.300 0.017 0.000 1.062 230 V CB 0.704 32.603 31.823 0.127 0.000 1.162 230 V HN 1.222 nan 8.190 nan 0.000 0.456 231 R N 0.734 121.214 120.500 -0.033 0.000 2.650 231 R HA 0.630 4.970 4.340 0.000 0.000 0.232 231 R C 0.452 176.736 176.300 -0.027 0.000 1.247 231 R CA 0.546 56.611 56.100 -0.057 0.000 1.061 231 R CB 0.499 30.737 30.300 -0.103 0.000 1.279 231 R HN 1.071 nan 8.270 nan 0.000 0.549 242 P HA -0.110 nan 4.420 nan 0.000 0.216 242 P C 1.311 178.617 177.300 0.010 0.000 1.153 242 P CA 2.208 65.322 63.100 0.022 0.000 0.848 242 P CB 0.065 31.810 31.700 0.074 0.000 0.787 243 Q N -1.073 118.674 119.800 -0.088 0.000 2.142 243 Q HA -0.242 4.098 4.340 0.000 0.000 0.213 243 Q C 1.766 177.722 176.000 -0.074 0.000 1.004 243 Q CA 2.130 57.834 55.803 -0.166 0.000 0.883 243 Q CB -0.697 27.790 28.738 -0.419 0.000 0.939 243 Q HN 0.245 nan 8.270 nan 0.000 0.413 244 F N -1.003 119.032 119.950 0.142 0.000 2.118 244 F HA -0.080 4.447 4.527 0.000 0.000 0.293 244 F C 2.020 178.010 175.800 0.317 0.000 1.102 244 F CA 0.252 58.389 58.000 0.227 0.000 1.247 244 F CB -0.184 38.913 39.000 0.162 0.000 1.017 244 F HN 0.027 nan 8.300 nan 0.000 0.475 245 L N 0.480 121.903 121.223 0.333 0.000 2.129 245 L HA -0.287 4.053 4.340 0.000 0.000 0.212 245 L C 1.980 179.011 176.870 0.268 0.000 1.087 245 L CA 1.146 55.993 54.840 0.013 0.000 0.757 245 L CB -0.608 41.290 42.059 -0.269 0.000 0.896 245 L HN 0.182 nan 8.230 nan 0.000 0.434 246 N N -0.986 117.875 118.700 0.268 0.000 2.216 246 N HA -0.095 4.646 4.740 0.000 0.000 0.183 246 N C 1.847 177.526 175.510 0.281 0.000 1.017 246 N CA 1.170 54.405 53.050 0.308 0.000 0.861 246 N CB -0.212 38.426 38.487 0.253 0.000 0.986 246 N HN 0.156 nan 8.380 nan 0.000 0.428 247 V N -0.122 119.964 119.914 0.285 0.000 2.427 247 V HA -0.185 3.935 4.120 0.000 0.000 0.248 247 V C 2.011 178.231 176.094 0.211 0.000 1.051 247 V CA 1.164 63.611 62.300 0.245 0.000 1.048 247 V CB -0.597 31.405 31.823 0.298 0.000 0.666 247 V HN 0.366 nan 8.190 nan 0.000 0.456 248 W N -0.218 121.112 121.300 0.050 0.000 2.354 248 W HA -0.196 4.464 4.660 0.000 0.000 0.315 248 W C 2.237 178.611 176.519 -0.242 0.000 1.206 248 W CA 1.623 58.889 57.345 -0.132 0.000 1.290 248 W CB -0.372 28.852 29.460 -0.393 0.000 1.152 248 W HN 0.254 nan 8.180 nan 0.000 0.489 249 W N 0.613 122.012 121.300 0.165 0.000 2.363 249 W HA -0.170 4.490 4.660 0.000 0.000 0.296 249 W C 2.252 178.579 176.519 -0.320 0.000 1.212 249 W CA 1.925 59.165 57.345 -0.176 0.000 1.260 249 W CB -1.003 27.979 29.460 -0.796 0.000 1.131 249 W HN -0.030 nan 8.180 nan 0.000 0.530 250 D N 0.217 120.618 120.400 0.002 0.000 2.123 250 D HA -0.209 4.431 4.640 0.000 0.000 0.196 250 D C 1.917 178.192 176.300 -0.042 0.000 0.992 250 D CA 1.817 55.837 54.000 0.033 0.000 0.833 250 D CB -0.260 40.594 40.800 0.090 0.000 0.954 250 D HN 0.086 nan 8.370 nan 0.000 0.455 251 I N -0.464 120.033 120.570 -0.121 0.000 2.252 251 I HA -0.159 4.011 4.170 0.000 0.000 0.245 251 I C 1.993 177.943 176.117 -0.278 0.000 1.102 251 I CA 0.490 61.668 61.300 -0.203 0.000 1.385 251 I CB -0.368 37.480 38.000 -0.254 0.000 1.064 251 I HN 0.081 nan 8.210 nan 0.000 0.414 252 F N 1.826 121.419 119.950 -0.595 0.000 2.126 252 F HA -0.257 4.270 4.527 0.000 0.000 0.299 252 F C 2.527 178.165 175.800 -0.270 0.000 1.096 252 F CA 2.037 59.667 58.000 -0.616 0.000 1.255 252 F CB -0.546 37.868 39.000 -0.977 0.000 0.997 252 F HN -0.070 nan 8.300 nan 0.000 0.479 253 T N -0.840 113.653 114.554 -0.102 0.000 2.770 253 T HA -0.130 4.220 4.350 0.000 0.000 0.263 253 T C 1.890 176.528 174.700 -0.102 0.000 1.039 253 T CA 1.972 64.048 62.100 -0.040 0.000 1.142 253 T CB -0.497 68.487 68.868 0.192 0.000 0.868 253 T HN 0.272 nan 8.240 nan 0.000 0.435 254 T N 1.358 115.862 114.554 -0.084 0.000 2.812 254 T HA -0.011 4.339 4.350 0.000 0.000 0.264 254 T C 2.219 176.840 174.700 -0.133 0.000 1.042 254 T CA 1.279 63.331 62.100 -0.080 0.000 1.140 254 T CB -0.138 68.697 68.868 -0.055 0.000 0.870 254 T HN 0.260 nan 8.240 nan 0.000 0.445 255 S N -0.210 115.377 115.700 -0.187 0.000 2.514 255 S HA 0.185 4.655 4.470 0.000 0.000 0.223 255 S C 2.055 176.507 174.600 -0.247 0.000 1.046 255 S CA -0.086 57.997 58.200 -0.194 0.000 0.914 255 S CB 0.294 63.384 63.200 -0.183 0.000 0.807 255 S HN 0.209 nan 8.310 nan 0.000 0.497 256 V N 1.359 121.046 119.914 -0.378 0.000 2.391 256 V HA -0.020 4.100 4.120 0.000 0.000 0.237 256 V C 2.253 178.049 176.094 -0.496 0.000 1.046 256 V CA 0.892 62.917 62.300 -0.459 0.000 1.053 256 V CB -0.887 30.557 31.823 -0.631 0.000 0.704 256 V HN 0.258 nan 8.190 nan 0.000 0.475 257 V N 0.803 120.287 119.914 -0.717 0.000 2.233 257 V HA -0.306 3.814 4.120 0.000 0.000 0.256 257 V C 0.351 176.304 176.094 -0.236 0.000 1.069 257 V CA 3.130 65.147 62.300 -0.471 0.000 1.054 257 V CB -2.380 29.249 31.823 -0.324 0.000 0.664 257 V HN 0.477 nan 8.190 nan 0.000 0.453 258 P HA -0.162 nan 4.420 nan 0.000 0.216 258 P C 1.022 178.260 177.300 -0.103 0.000 1.167 258 P CA 1.252 64.283 63.100 -0.114 0.000 0.933 258 P CB -0.135 31.502 31.700 -0.106 0.000 0.793 259 L N 0.000 121.150 121.223 -0.121 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 259 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502