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 2vhp_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEIL 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 Q N 0.800 120.601 119.800 0.001 0.000 2.177 2 Q HA 0.734 5.074 4.340 0.000 0.000 0.183 2 Q C 0.084 176.088 176.000 0.006 0.000 1.040 2 Q CA -0.507 55.298 55.803 0.003 0.000 1.089 2 Q CB 0.523 29.258 28.738 -0.004 0.000 1.130 2 Q HN 0.251 nan 8.270 nan 0.000 0.575 3 K N -0.968 119.441 120.400 0.015 0.000 6.357 3 K HA -0.131 4.189 4.320 0.000 0.000 0.664 3 K C -1.248 175.356 176.600 0.007 0.000 1.803 3 K CA -0.108 56.184 56.287 0.009 0.000 1.595 3 K CB -1.301 31.185 32.500 -0.024 0.000 1.816 3 K HN 0.351 nan 8.250 nan 0.000 0.323 4 V N 2.557 122.477 119.914 0.009 0.000 2.837 4 V HA 0.154 4.274 4.120 0.000 0.000 0.310 4 V C 0.418 176.497 176.094 -0.024 0.000 1.059 4 V CA -0.483 61.824 62.300 0.011 0.000 1.004 4 V CB 1.305 33.149 31.823 0.034 0.000 1.045 4 V HN 0.679 nan 8.190 nan 0.000 0.465 5 H N 5.960 124.968 119.070 -0.104 0.000 3.238 5 H HA -0.003 4.553 4.556 0.000 0.000 0.250 5 H C -1.964 173.219 175.328 -0.241 0.000 0.826 5 H CA -0.370 55.556 56.048 -0.204 0.000 1.409 5 H CB 0.443 30.157 29.762 -0.080 0.000 1.458 5 H HN 0.421 nan 8.280 nan 0.000 0.514 6 P HA -0.029 nan 4.420 nan 0.000 0.258 6 P C -0.338 176.931 177.300 -0.052 0.000 1.563 6 P CA 0.533 63.495 63.100 -0.229 0.000 1.241 6 P CB 0.192 31.657 31.700 -0.392 0.000 1.811 7 N N 1.017 119.780 118.700 0.105 0.000 2.450 7 N HA -0.042 4.698 4.740 0.000 0.000 0.332 7 N C 1.487 177.047 175.510 0.084 0.000 0.928 7 N CA 0.781 53.924 53.050 0.155 0.000 1.332 7 N CB -0.790 37.883 38.487 0.310 0.000 2.342 7 N HN 0.138 nan 8.380 nan 0.000 1.119 8 G N 0.352 109.181 108.800 0.048 0.000 2.441 8 G HA2 0.018 3.978 3.960 0.000 0.000 0.212 8 G HA3 0.018 3.978 3.960 0.000 0.000 0.212 8 G C 1.262 176.189 174.900 0.046 0.000 1.164 8 G CA 0.772 45.871 45.100 -0.002 0.000 0.811 8 G HN 0.245 nan 8.290 nan 0.000 0.535 9 I N 0.708 121.309 120.570 0.053 0.000 2.493 9 I HA 0.081 4.251 4.170 0.000 0.000 0.254 9 I C 1.887 178.052 176.117 0.080 0.000 1.160 9 I CA 0.527 61.863 61.300 0.060 0.000 1.445 9 I CB -0.038 37.992 38.000 0.051 0.000 1.086 9 I HN -0.059 nan 8.210 nan 0.000 0.433 10 R N 0.088 120.639 120.500 0.085 0.000 2.334 10 R HA 0.213 4.553 4.340 0.000 0.000 0.220 10 R C 1.840 178.220 176.300 0.132 0.000 0.917 10 R CA 0.083 56.238 56.100 0.091 0.000 1.073 10 R CB -0.356 29.991 30.300 0.079 0.000 1.056 10 R HN 0.402 nan 8.270 nan 0.000 0.506 11 L N -0.355 120.996 121.223 0.212 0.000 2.265 11 L HA -0.094 4.247 4.340 0.000 0.000 0.215 11 L C 1.847 178.949 176.870 0.388 0.000 1.117 11 L CA 1.422 56.554 54.840 0.486 0.000 0.782 11 L CB -0.275 42.144 42.059 0.598 0.000 0.914 11 L HN 0.269 nan 8.230 nan 0.000 0.441 12 G N -0.642 108.276 108.800 0.196 0.000 2.534 12 G HA2 0.130 4.090 3.960 0.000 0.000 0.224 12 G HA3 0.130 4.090 3.960 0.000 0.000 0.224 12 G C 0.637 175.531 174.900 -0.011 0.000 1.822 12 G CA -0.452 44.674 45.100 0.043 0.000 0.805 12 G HN -0.058 nan 8.290 nan 0.000 0.649 13 I N 3.271 123.854 120.570 0.022 0.000 2.978 13 I HA -0.047 4.123 4.170 0.000 0.000 0.293 13 I C 1.307 177.430 176.117 0.010 0.000 1.218 13 I CA 0.947 62.255 61.300 0.013 0.000 1.393 13 I CB -0.575 37.443 38.000 0.031 0.000 1.394 13 I HN 0.688 nan 8.210 nan 0.000 0.541 14 V N 3.777 123.684 119.914 -0.013 0.000 6.029 14 V HA -0.240 3.880 4.120 0.000 0.000 0.242 14 V C -0.149 175.939 176.094 -0.009 0.000 0.637 14 V CA 0.939 63.232 62.300 -0.012 0.000 0.603 14 V CB -2.099 29.729 31.823 0.007 0.000 0.423 14 V HN 1.095 nan 8.190 nan 0.000 0.520 15 K N 2.135 122.510 120.400 -0.042 0.000 3.042 15 K HA 0.459 4.779 4.320 0.000 0.000 0.351 15 K C -3.125 173.412 176.600 -0.104 0.000 1.227 15 K CA -0.183 56.081 56.287 -0.038 0.000 0.969 15 K CB 1.493 34.005 32.500 0.020 0.000 1.306 15 K HN 0.454 nan 8.250 nan 0.000 0.407 16 P HA 0.509 nan 4.420 nan 0.000 0.290 16 P C -1.096 176.192 177.300 -0.020 0.000 1.302 16 P CA -0.688 62.279 63.100 -0.222 0.000 0.893 16 P CB 0.735 32.351 31.700 -0.141 0.000 1.272 17 W N 0.230 121.488 121.300 -0.071 0.000 2.469 17 W HA 0.255 4.915 4.660 0.000 0.000 0.320 17 W C 0.690 177.158 176.519 -0.086 0.000 1.086 17 W CA -0.596 56.695 57.345 -0.090 0.000 1.211 17 W CB -0.420 28.967 29.460 -0.121 0.000 1.298 17 W HN 0.300 nan 8.180 nan 0.000 0.525 18 N N 1.403 120.191 118.700 0.147 0.000 2.654 18 N HA -0.057 4.683 4.740 0.000 0.000 0.204 18 N C -0.090 175.457 175.510 0.061 0.000 1.446 18 N CA 0.536 53.630 53.050 0.074 0.000 0.895 18 N CB 0.030 38.541 38.487 0.040 0.000 1.132 18 N HN 0.262 nan 8.380 nan 0.000 0.462 19 S N -1.695 114.026 115.700 0.035 0.000 2.680 19 S HA 0.440 4.910 4.470 0.000 0.000 0.284 19 S C -1.713 172.744 174.600 -0.238 0.000 1.055 19 S CA -0.732 57.418 58.200 -0.084 0.000 0.849 19 S CB 1.046 64.190 63.200 -0.094 0.000 1.068 19 S HN 0.064 nan 8.310 nan 0.000 0.453 20 T N 4.243 118.515 114.554 -0.469 0.000 4.445 20 T HA 0.510 4.860 4.350 0.000 0.000 0.365 20 T C -1.112 173.448 174.700 -0.233 0.000 0.885 20 T CA -0.055 61.802 62.100 -0.404 0.000 0.987 20 T CB -0.351 68.456 68.868 -0.101 0.000 1.150 20 T HN 0.745 nan 8.240 nan 0.000 0.464 21 W N 3.461 124.832 121.300 0.118 0.000 4.469 21 W HA 0.712 5.372 4.660 0.000 0.000 0.493 21 W C -1.239 175.428 176.519 0.246 0.000 3.433 21 W CA -0.922 56.502 57.345 0.131 0.000 1.136 21 W CB 0.533 30.037 29.460 0.073 0.000 2.122 21 W HN 0.614 nan 8.180 nan 0.000 0.366 22 F N 0.718 121.107 119.950 0.731 0.000 2.654 22 F HA 0.449 4.976 4.527 0.000 0.000 0.315 22 F C -1.546 174.437 175.800 0.304 0.000 1.042 22 F CA -0.572 57.759 58.000 0.551 0.000 1.048 22 F CB 0.939 40.120 39.000 0.302 0.000 1.287 22 F HN 0.461 nan 8.300 nan 0.000 0.501 23 A N 4.113 127.326 122.820 0.655 0.000 2.499 23 A HA 0.455 4.775 4.320 0.000 0.000 0.280 23 A C -1.297 176.564 177.584 0.461 0.000 1.135 23 A CA -0.715 51.535 52.037 0.355 0.000 0.744 23 A CB 0.809 19.789 19.000 -0.034 0.000 1.213 23 A HN 0.586 nan 8.150 nan 0.000 0.434 24 N N 2.761 121.710 118.700 0.414 0.000 2.396 24 N HA 0.185 4.925 4.740 0.000 0.000 0.287 24 N C 1.144 176.793 175.510 0.233 0.000 1.316 24 N CA 1.842 55.111 53.050 0.365 0.000 0.972 24 N CB -0.465 38.129 38.487 0.178 0.000 1.341 24 N HN 0.786 nan 8.380 nan 0.000 0.487 25 T N 1.813 116.506 114.554 0.232 0.000 13.704 25 T HA -0.435 3.915 4.350 0.000 0.000 0.419 25 T C 1.528 176.298 174.700 0.117 0.000 1.441 25 T CA 2.414 64.590 62.100 0.127 0.000 2.347 25 T CB -1.048 67.873 68.868 0.088 0.000 2.784 25 T HN 0.758 nan 8.240 nan 0.000 0.477 26 K N 2.571 123.021 120.400 0.083 0.000 2.089 26 K HA -0.161 4.159 4.320 0.000 0.000 0.210 26 K C 1.519 178.153 176.600 0.057 0.000 1.048 26 K CA 2.457 58.779 56.287 0.057 0.000 0.926 26 K CB -0.330 32.191 32.500 0.035 0.000 0.714 26 K HN 0.642 nan 8.250 nan 0.000 0.448 27 E N -0.534 119.706 120.200 0.067 0.000 2.368 27 E HA 0.065 4.415 4.350 0.000 0.000 0.188 27 E C 0.497 177.087 176.600 -0.016 0.000 1.061 27 E CA -0.147 56.257 56.400 0.005 0.000 0.933 27 E CB -0.011 29.683 29.700 -0.011 0.000 1.091 27 E HN 0.400 nan 8.360 nan 0.000 0.458 28 F N -0.008 119.897 119.950 -0.075 0.000 2.653 28 F HA 0.269 4.796 4.527 0.000 0.000 0.288 28 F C 2.094 177.831 175.800 -0.104 0.000 1.121 28 F CA 0.351 58.305 58.000 -0.077 0.000 1.384 28 F CB 0.289 39.292 39.000 0.005 0.000 1.115 28 F HN 0.105 nan 8.300 nan 0.000 0.599 29 A N 0.286 123.187 122.820 0.134 0.000 1.933 29 A HA -0.186 4.134 4.320 0.000 0.000 0.218 29 A C 1.582 179.074 177.584 -0.153 0.000 1.175 29 A CA 2.409 54.451 52.037 0.008 0.000 0.628 29 A CB -0.766 18.242 19.000 0.013 0.000 0.814 29 A HN 0.433 nan 8.150 nan 0.000 0.444 30 D N -0.621 119.683 120.400 -0.159 0.000 2.202 30 D HA -0.034 4.606 4.640 0.000 0.000 0.214 30 D C 1.533 177.647 176.300 -0.310 0.000 0.967 30 D CA 1.063 54.944 54.000 -0.199 0.000 0.871 30 D CB -0.509 40.208 40.800 -0.139 0.000 1.020 30 D HN 0.355 nan 8.370 nan 0.000 0.474 31 N N 0.006 118.453 118.700 -0.420 0.000 2.443 31 N HA -0.034 4.706 4.740 0.000 0.000 0.184 31 N C 0.940 176.053 175.510 -0.661 0.000 1.037 31 N CA 0.332 53.002 53.050 -0.633 0.000 0.896 31 N CB 0.123 38.042 38.487 -0.947 0.000 0.959 31 N HN 0.144 nan 8.380 nan 0.000 0.442 32 L N -0.719 120.148 121.223 -0.593 0.000 2.769 32 L HA 0.123 4.463 4.340 0.000 0.000 0.240 32 L C 0.626 177.040 176.870 -0.760 0.000 1.163 32 L CA 0.206 54.744 54.840 -0.503 0.000 0.962 32 L CB 0.254 41.993 42.059 -0.534 0.000 1.258 32 L HN 0.021 nan 8.230 nan 0.000 0.513 33 D N -0.616 119.484 120.400 -0.501 0.000 2.527 33 D HA -0.092 4.548 4.640 0.000 0.000 0.249 33 D C 2.004 178.230 176.300 -0.124 0.000 1.029 33 D CA 1.387 55.169 54.000 -0.364 0.000 0.951 33 D CB 0.330 40.989 40.800 -0.234 0.000 1.093 33 D HN 0.187 nan 8.370 nan 0.000 0.464 34 S N -0.324 115.307 115.700 -0.116 0.000 2.595 34 S HA -0.090 4.380 4.470 0.000 0.000 0.235 34 S C 1.315 175.896 174.600 -0.032 0.000 0.974 34 S CA 0.882 59.052 58.200 -0.050 0.000 0.942 34 S CB 0.093 63.254 63.200 -0.064 0.000 0.766 34 S HN 0.257 nan 8.310 nan 0.000 0.536 35 D N 0.539 120.916 120.400 -0.039 0.000 2.394 35 D HA 0.044 4.684 4.640 0.000 0.000 0.226 35 D C 1.435 177.822 176.300 0.145 0.000 0.990 35 D CA 0.057 54.077 54.000 0.033 0.000 0.902 35 D CB -0.402 40.415 40.800 0.027 0.000 1.038 35 D HN 0.238 nan 8.370 nan 0.000 0.499 36 F N 1.955 121.859 119.950 -0.076 0.000 2.115 36 F HA -0.141 4.386 4.527 0.000 0.000 0.300 36 F C 2.312 177.983 175.800 -0.214 0.000 1.092 36 F CA 1.190 59.125 58.000 -0.108 0.000 1.245 36 F CB -0.368 38.579 39.000 -0.088 0.000 0.995 36 F HN 0.062 nan 8.300 nan 0.000 0.481 37 K N -0.167 120.213 120.400 -0.033 0.000 2.044 37 K HA -0.070 4.250 4.320 0.000 0.000 0.204 37 K C 2.062 178.485 176.600 -0.294 0.000 1.049 37 K CA 1.485 57.551 56.287 -0.369 0.000 0.945 37 K CB -0.643 31.805 32.500 -0.086 0.000 0.724 37 K HN 0.261 nan 8.250 nan 0.000 0.440 38 V N -0.161 119.713 119.914 -0.068 0.000 2.380 38 V HA -0.248 3.872 4.120 0.000 0.000 0.251 38 V C 1.997 178.075 176.094 -0.027 0.000 1.063 38 V CA 1.611 63.906 62.300 -0.008 0.000 1.055 38 V CB -0.662 31.175 31.823 0.024 0.000 0.657 38 V HN 0.204 nan 8.190 nan 0.000 0.455 39 R N 0.538 121.009 120.500 -0.048 0.000 2.235 39 R HA -0.029 4.311 4.340 0.000 0.000 0.213 39 R C 2.421 178.672 176.300 -0.083 0.000 1.059 39 R CA 1.438 57.515 56.100 -0.039 0.000 0.997 39 R CB -0.016 30.274 30.300 -0.016 0.000 0.884 39 R HN 0.918 nan 8.270 nan 0.000 0.462 40 Q N -1.803 117.885 119.800 -0.188 0.000 2.471 40 Q HA -0.004 4.336 4.340 0.000 0.000 0.241 40 Q C 0.769 176.773 176.000 0.006 0.000 0.886 40 Q CA 0.317 56.018 55.803 -0.170 0.000 0.953 40 Q CB -0.021 28.538 28.738 -0.300 0.000 1.108 40 Q HN 0.433 nan 8.270 nan 0.000 0.575 41 Y N 0.797 121.108 120.300 0.019 0.000 2.470 41 Y HA 0.257 4.807 4.550 0.000 0.000 0.302 41 Y C 1.450 177.360 175.900 0.017 0.000 1.194 41 Y CA -0.336 57.775 58.100 0.017 0.000 1.271 41 Y CB 0.416 38.889 38.460 0.021 0.000 1.092 41 Y HN 0.074 nan 8.280 nan 0.000 0.513 42 L N -1.085 120.209 121.223 0.118 0.000 2.588 42 L HA -0.047 4.293 4.340 0.000 0.000 0.194 42 L C 2.435 179.341 176.870 0.059 0.000 1.070 42 L CA 0.749 55.635 54.840 0.076 0.000 0.852 42 L CB -0.221 41.868 42.059 0.050 0.000 1.199 42 L HN 0.176 nan 8.230 nan 0.000 0.486 43 T N -2.099 112.481 114.554 0.044 0.000 2.918 43 T HA -0.258 4.092 4.350 0.000 0.000 0.271 43 T C 1.607 176.334 174.700 0.046 0.000 1.104 43 T CA 1.473 63.594 62.100 0.033 0.000 1.114 43 T CB -0.120 68.757 68.868 0.014 0.000 0.855 43 T HN 0.186 nan 8.240 nan 0.000 0.518 44 K N 1.048 121.495 120.400 0.078 0.000 2.078 44 K HA 0.055 4.375 4.320 0.000 0.000 0.203 44 K C 2.353 178.989 176.600 0.060 0.000 1.043 44 K CA 0.643 56.980 56.287 0.084 0.000 0.960 44 K CB -0.004 32.586 32.500 0.151 0.000 0.761 44 K HN 0.327 nan 8.250 nan 0.000 0.448 45 E N 0.418 120.660 120.200 0.070 0.000 2.339 45 E HA -0.175 4.175 4.350 0.000 0.000 0.201 45 E C -0.237 176.382 176.600 0.032 0.000 1.015 45 E CA 0.896 57.324 56.400 0.047 0.000 0.841 45 E CB -0.139 29.593 29.700 0.053 0.000 0.754 45 E HN 0.211 nan 8.360 nan 0.000 0.508 46 L N -4.735 116.507 121.223 0.032 0.000 2.620 46 L HA 0.548 4.888 4.340 0.000 0.000 0.261 46 L C -0.181 176.701 176.870 0.020 0.000 0.978 46 L CA -0.403 54.450 54.840 0.022 0.000 0.897 46 L CB 1.403 43.474 42.059 0.020 0.000 1.207 46 L HN -0.223 nan 8.230 nan 0.000 0.425 47 A N 2.484 125.313 122.820 0.015 0.000 2.324 47 A HA 0.270 4.590 4.320 0.000 0.000 0.220 47 A C 1.772 179.360 177.584 0.007 0.000 1.209 47 A CA 0.120 52.163 52.037 0.010 0.000 0.918 47 A CB 0.017 19.021 19.000 0.007 0.000 0.959 47 A HN 0.735 nan 8.150 nan 0.000 0.507 48 K N 0.394 120.799 120.400 0.008 0.000 2.001 48 K HA -0.178 4.142 4.320 0.000 0.000 0.214 48 K C 2.077 178.682 176.600 0.007 0.000 1.050 48 K CA 1.598 57.889 56.287 0.006 0.000 0.934 48 K CB -0.282 32.222 32.500 0.007 0.000 0.718 48 K HN 0.414 nan 8.250 nan 0.000 0.443 49 A N 0.978 123.803 122.820 0.009 0.000 2.168 49 A HA -0.006 4.314 4.320 0.000 0.000 0.215 49 A C 0.089 177.680 177.584 0.011 0.000 1.152 49 A CA 0.442 52.484 52.037 0.010 0.000 0.716 49 A CB -0.162 18.845 19.000 0.011 0.000 0.794 49 A HN 0.275 nan 8.150 nan 0.000 0.465 50 S N -1.745 113.961 115.700 0.010 0.000 3.098 50 S HA -0.045 4.425 4.470 0.000 0.000 0.854 50 S C -0.089 174.519 174.600 0.014 0.000 1.004 50 S CA 0.290 58.495 58.200 0.009 0.000 1.292 50 S CB -1.655 61.550 63.200 0.007 0.000 0.932 50 S HN 1.804 nan 8.310 nan 0.000 0.283 51 V N 0.406 120.328 119.914 0.013 0.000 3.240 51 V HA 1.032 5.152 4.120 0.000 0.000 0.306 51 V C 0.769 176.872 176.094 0.016 0.000 1.227 51 V CA 0.159 62.473 62.300 0.024 0.000 1.047 51 V CB 2.109 33.950 31.823 0.030 0.000 1.203 51 V HN 1.476 nan 8.190 nan 0.000 0.471 52 S N -1.665 114.051 115.700 0.027 0.000 2.615 52 S HA 0.520 4.990 4.470 0.000 0.000 0.277 52 S C 0.346 174.928 174.600 -0.030 0.000 1.068 52 S CA -0.268 57.929 58.200 -0.005 0.000 1.315 52 S CB 0.403 63.601 63.200 -0.004 0.000 1.193 52 S HN 0.889 nan 8.310 nan 0.000 0.656 53 R N -0.417 120.091 120.500 0.012 0.000 3.304 53 R HA 0.631 4.971 4.340 0.000 0.000 0.262 53 R C -2.253 174.109 176.300 0.104 0.000 0.972 53 R CA -0.441 55.658 56.100 -0.002 0.000 0.829 53 R CB 0.773 30.972 30.300 -0.168 0.000 1.583 53 R HN 0.305 nan 8.270 nan 0.000 0.422 54 I N 1.621 122.277 120.570 0.143 0.000 2.772 54 I HA 0.052 4.222 4.170 0.000 0.000 0.274 54 I C -1.163 175.025 176.117 0.118 0.000 1.552 54 I CA -0.676 60.713 61.300 0.148 0.000 1.274 54 I CB 0.482 38.531 38.000 0.081 0.000 1.639 54 I HN 0.453 nan 8.210 nan 0.000 0.402 55 V N 4.658 124.658 119.914 0.142 0.000 3.513 55 V HA 0.701 4.821 4.120 0.000 0.000 0.297 55 V C 0.144 176.305 176.094 0.111 0.000 1.058 55 V CA -0.020 62.349 62.300 0.116 0.000 1.003 55 V CB 1.735 33.630 31.823 0.121 0.000 1.236 55 V HN 0.578 nan 8.190 nan 0.000 0.436 56 I N -1.113 119.536 120.570 0.132 0.000 2.825 56 I HA 0.313 4.483 4.170 0.000 0.000 0.312 56 I C 0.198 176.460 176.117 0.241 0.000 1.558 56 I CA 0.183 61.585 61.300 0.169 0.000 0.779 56 I CB 0.471 38.594 38.000 0.206 0.000 2.082 56 I HN 0.701 nan 8.210 nan 0.000 0.587 57 E N 3.198 123.505 120.200 0.178 0.000 2.780 57 E HA 0.025 4.375 4.350 0.000 0.000 0.234 57 E C 0.323 177.063 176.600 0.234 0.000 1.425 57 E CA -0.233 56.288 56.400 0.202 0.000 1.481 57 E CB -0.006 29.764 29.700 0.116 0.000 1.357 57 E HN 0.337 nan 8.360 nan 0.000 0.431 58 R N -0.014 120.652 120.500 0.277 0.000 3.209 58 R HA -0.075 4.265 4.340 0.000 0.000 0.307 58 R C -2.281 174.098 176.300 0.131 0.000 0.723 58 R CA -0.617 55.566 56.100 0.139 0.000 1.087 58 R CB -0.587 29.715 30.300 0.002 0.000 0.904 58 R HN -0.002 nan 8.270 nan 0.000 0.383 59 P HA 0.030 nan 4.420 nan 0.000 0.312 59 P C -0.465 176.868 177.300 0.055 0.000 1.307 59 P CA -0.392 62.755 63.100 0.077 0.000 0.738 59 P CB 0.300 32.033 31.700 0.054 0.000 1.422 60 A N 0.096 122.942 122.820 0.044 0.000 2.752 60 A HA 0.031 4.351 4.320 0.000 0.000 0.292 60 A C 0.840 178.432 177.584 0.014 0.000 1.597 60 A CA 0.689 52.744 52.037 0.029 0.000 1.241 60 A CB -1.753 17.262 19.000 0.024 0.000 1.061 60 A HN 0.551 nan 8.150 nan 0.000 0.576 61 K N 0.102 120.504 120.400 0.003 0.000 4.099 61 K HA -0.152 4.168 4.320 0.000 0.000 0.439 61 K C 1.088 177.678 176.600 -0.018 0.000 0.387 61 K CA 1.437 57.716 56.287 -0.013 0.000 1.916 61 K CB -1.539 30.955 32.500 -0.009 0.000 0.702 61 K HN 0.604 nan 8.250 nan 0.000 0.499 62 S N 0.092 115.790 115.700 -0.003 0.000 2.641 62 S HA 0.326 4.796 4.470 0.000 0.000 0.251 62 S C 0.154 174.752 174.600 -0.005 0.000 1.332 62 S CA 0.156 58.355 58.200 -0.001 0.000 0.968 62 S CB 0.420 63.627 63.200 0.012 0.000 0.987 62 S HN 0.320 nan 8.310 nan 0.000 0.587 63 I N 1.526 122.098 120.570 0.003 0.000 2.493 63 I HA 0.336 4.506 4.170 0.000 0.000 0.279 63 I C -0.203 175.935 176.117 0.034 0.000 1.045 63 I CA -0.355 60.952 61.300 0.011 0.000 1.106 63 I CB 0.613 38.606 38.000 -0.011 0.000 1.216 63 I HN 0.372 nan 8.210 nan 0.000 0.459 64 R N 7.998 128.534 120.500 0.059 0.000 3.657 64 R HA 0.251 4.591 4.340 0.000 0.000 0.220 64 R C -0.559 175.778 176.300 0.062 0.000 1.548 64 R CA -0.319 55.815 56.100 0.056 0.000 1.465 64 R CB -0.067 30.272 30.300 0.064 0.000 1.330 64 R HN 0.568 nan 8.270 nan 0.000 0.707 65 V N 0.361 120.305 119.914 0.050 0.000 3.032 65 V HA 0.217 4.337 4.120 0.000 0.000 0.307 65 V C 0.183 176.294 176.094 0.028 0.000 1.097 65 V CA 0.014 62.343 62.300 0.047 0.000 1.191 65 V CB 1.063 32.908 31.823 0.037 0.000 0.964 65 V HN 0.511 nan 8.190 nan 0.000 0.494 66 T N 4.775 119.343 114.554 0.023 0.000 3.867 66 T HA 0.328 4.678 4.350 0.000 0.000 0.308 66 T C -0.586 174.078 174.700 -0.059 0.000 0.716 66 T CA -0.227 61.857 62.100 -0.026 0.000 1.031 66 T CB 0.493 69.346 68.868 -0.024 0.000 1.062 66 T HN 0.928 nan 8.240 nan 0.000 0.482 67 I N 1.674 122.201 120.570 -0.071 0.000 3.021 67 I HA 0.451 4.621 4.170 0.000 0.000 0.303 67 I C -0.285 175.724 176.117 -0.179 0.000 1.044 67 I CA -0.115 61.170 61.300 -0.026 0.000 1.266 67 I CB 0.684 38.691 38.000 0.012 0.000 1.447 67 I HN 0.591 nan 8.210 nan 0.000 0.593 68 H N 4.373 123.447 119.070 0.006 0.000 2.675 68 H HA 0.282 4.838 4.556 0.000 0.000 0.258 68 H C -0.651 174.677 175.328 0.001 0.000 1.271 68 H CA -0.617 55.433 56.048 0.003 0.000 1.462 68 H CB 0.343 30.105 29.762 0.001 0.000 1.467 68 H HN 0.619 nan 8.280 nan 0.000 0.501 69 T N 0.235 114.831 114.554 0.069 0.000 2.810 69 T HA 0.402 4.752 4.350 0.000 0.000 0.277 69 T C 1.435 176.160 174.700 0.042 0.000 0.973 69 T CA -0.125 62.003 62.100 0.046 0.000 0.949 69 T CB 1.831 70.712 68.868 0.022 0.000 1.075 69 T HN 0.606 nan 8.240 nan 0.000 0.537 70 A N 0.891 123.728 122.820 0.029 0.000 2.070 70 A HA 0.262 4.582 4.320 0.000 0.000 0.221 70 A C 0.975 178.568 177.584 0.016 0.000 1.603 70 A CA -0.055 51.995 52.037 0.022 0.000 0.639 70 A CB -0.357 18.653 19.000 0.018 0.000 1.235 70 A HN 0.818 nan 8.150 nan 0.000 0.518 71 R N 1.023 121.530 120.500 0.013 0.000 2.340 71 R HA 0.360 4.700 4.340 0.000 0.000 0.300 71 R C -2.643 173.662 176.300 0.008 0.000 1.069 71 R CA -1.141 54.965 56.100 0.009 0.000 0.984 71 R CB 0.475 30.780 30.300 0.008 0.000 1.003 71 R HN 0.203 nan 8.270 nan 0.000 0.459 72 P HA 0.112 nan 4.420 nan 0.000 0.236 72 P C 0.258 177.559 177.300 0.003 0.000 1.749 72 P CA -0.162 62.940 63.100 0.003 0.000 0.994 72 P CB 0.744 32.444 31.700 -0.000 0.000 1.599 73 G N 1.704 110.506 108.800 0.004 0.000 2.679 73 G HA2 -0.164 3.796 3.960 0.000 0.000 0.185 73 G HA3 -0.164 3.796 3.960 0.000 0.000 0.185 73 G C 1.199 176.101 174.900 0.004 0.000 1.656 73 G CA -0.033 45.069 45.100 0.004 0.000 0.892 73 G HN 0.339 nan 8.290 nan 0.000 0.389 74 I N 0.992 121.565 120.570 0.005 0.000 2.730 74 I HA -0.189 3.981 4.170 0.000 0.000 0.266 74 I C 2.115 178.235 176.117 0.005 0.000 1.228 74 I CA 0.974 62.278 61.300 0.005 0.000 1.445 74 I CB -0.105 37.898 38.000 0.006 0.000 1.102 74 I HN 0.073 nan 8.210 nan 0.000 0.464 75 V N 1.537 121.454 119.914 0.005 0.000 2.238 75 V HA -0.256 3.864 4.120 0.000 0.000 0.235 75 V C 2.450 178.546 176.094 0.003 0.000 1.037 75 V CA 1.657 63.961 62.300 0.005 0.000 0.991 75 V CB -0.871 30.954 31.823 0.005 0.000 0.638 75 V HN 0.290 nan 8.190 nan 0.000 0.457 76 I N 0.533 121.104 120.570 0.001 0.000 2.076 76 I HA 0.046 4.216 4.170 0.000 0.000 0.237 76 I C 1.458 177.575 176.117 0.001 0.000 1.059 76 I CA 2.148 63.447 61.300 -0.001 0.000 1.317 76 I CB -2.033 35.966 38.000 -0.002 0.000 1.037 76 I HN 0.731 nan 8.210 nan 0.000 0.398 77 G N 0.638 109.439 108.800 0.001 0.000 2.500 77 G HA2 -0.194 3.766 3.960 0.000 0.000 0.209 77 G HA3 -0.194 3.766 3.960 0.000 0.000 0.209 77 G C -0.317 174.584 174.900 0.001 0.000 1.283 77 G CA -0.398 44.703 45.100 0.002 0.000 0.960 77 G HN 0.310 nan 8.290 nan 0.000 0.528 78 K N 1.425 121.826 120.400 0.001 0.000 2.229 78 K HA 0.529 4.849 4.320 0.000 0.000 0.247 78 K C 0.196 176.796 176.600 0.001 0.000 1.117 78 K CA 0.006 56.294 56.287 0.001 0.000 1.036 78 K CB 0.251 32.751 32.500 0.001 0.000 1.654 78 K HN 0.657 nan 8.250 nan 0.000 0.405 79 K N 0.419 120.819 120.400 0.000 0.000 3.365 79 K HA -0.192 4.128 4.320 0.000 0.000 0.291 79 K C 0.649 177.249 176.600 0.000 0.000 1.295 79 K CA 0.272 56.559 56.287 0.000 0.000 0.851 79 K CB -1.960 30.541 32.500 0.000 0.000 1.406 79 K HN 0.947 nan 8.250 nan 0.000 0.506 80 G N 0.334 109.135 108.800 0.000 0.000 2.225 80 G HA2 -0.373 3.587 3.960 0.000 0.000 0.254 80 G HA3 -0.373 3.587 3.960 0.000 0.000 0.254 80 G C 0.770 175.671 174.900 0.001 0.000 0.988 80 G CA 0.755 45.855 45.100 0.000 0.000 0.625 80 G HN 0.492 nan 8.290 nan 0.000 0.527 81 E N 0.298 120.499 120.200 0.002 0.000 2.187 81 E HA -0.137 4.213 4.350 0.000 0.000 0.199 81 E C 1.185 177.787 176.600 0.003 0.000 1.004 81 E CA 1.426 57.827 56.400 0.002 0.000 0.813 81 E CB -0.155 29.547 29.700 0.002 0.000 0.736 81 E HN 0.585 nan 8.360 nan 0.000 0.468 82 D N -0.964 119.438 120.400 0.003 0.000 2.325 82 D HA -0.016 4.624 4.640 0.000 0.000 0.225 82 D C 0.326 176.629 176.300 0.005 0.000 1.096 82 D CA 0.225 54.227 54.000 0.004 0.000 0.844 82 D CB 0.904 41.706 40.800 0.004 0.000 0.925 82 D HN 0.057 nan 8.370 nan 0.000 0.513 83 V N -2.073 117.843 119.914 0.005 0.000 3.355 83 V HA 0.284 4.404 4.120 0.000 0.000 0.330 83 V C 0.893 176.991 176.094 0.005 0.000 1.479 83 V CA -0.376 61.927 62.300 0.005 0.000 1.150 83 V CB 0.462 32.287 31.823 0.003 0.000 1.044 83 V HN -0.146 nan 8.190 nan 0.000 0.501 84 E N 2.392 122.595 120.200 0.005 0.000 2.474 84 E HA 0.130 4.480 4.350 0.000 0.000 0.195 84 E C 1.740 178.344 176.600 0.007 0.000 1.039 84 E CA 0.754 57.158 56.400 0.005 0.000 0.881 84 E CB 0.306 30.008 29.700 0.004 0.000 0.970 84 E HN 0.815 nan 8.360 nan 0.000 0.486 85 K N -0.603 119.802 120.400 0.008 0.000 2.379 85 K HA 0.113 4.434 4.320 0.000 0.000 0.194 85 K C 1.274 177.883 176.600 0.014 0.000 1.031 85 K CA 0.449 56.742 56.287 0.010 0.000 1.037 85 K CB 0.133 32.639 32.500 0.010 0.000 0.824 85 K HN 0.128 nan 8.250 nan 0.000 0.516 86 L N 0.118 121.350 121.223 0.014 0.000 2.221 86 L HA 0.158 4.498 4.340 0.000 0.000 0.202 86 L C 2.581 179.461 176.870 0.016 0.000 1.074 86 L CA 0.078 54.929 54.840 0.018 0.000 0.795 86 L CB -0.342 41.727 42.059 0.017 0.000 0.960 86 L HN 0.139 nan 8.230 nan 0.000 0.458 87 R N 0.816 121.323 120.500 0.012 0.000 2.293 87 R HA -0.115 4.226 4.340 0.000 0.000 0.219 87 R C 1.964 178.270 176.300 0.010 0.000 1.091 87 R CA 1.075 57.181 56.100 0.010 0.000 1.004 87 R CB -0.047 30.257 30.300 0.007 0.000 0.865 87 R HN 0.205 nan 8.270 nan 0.000 0.469 88 K N 0.017 120.424 120.400 0.011 0.000 2.102 88 K HA 0.008 4.328 4.320 0.000 0.000 0.206 88 K C 1.631 178.240 176.600 0.014 0.000 1.031 88 K CA 1.322 57.615 56.287 0.011 0.000 0.962 88 K CB -0.333 32.173 32.500 0.009 0.000 0.811 88 K HN 0.112 nan 8.250 nan 0.000 0.453 89 V N 0.049 119.974 119.914 0.018 0.000 3.636 89 V HA 0.064 4.184 4.120 0.000 0.000 0.279 89 V C 1.579 177.692 176.094 0.032 0.000 1.263 89 V CA 0.315 62.629 62.300 0.024 0.000 1.182 89 V CB -0.041 31.798 31.823 0.027 0.000 0.955 89 V HN -0.076 nan 8.190 nan 0.000 0.443 90 V N 0.667 120.597 119.914 0.026 0.000 2.672 90 V HA 0.227 4.347 4.120 0.000 0.000 0.242 90 V C 2.740 178.844 176.094 0.017 0.000 1.059 90 V CA 1.391 63.707 62.300 0.027 0.000 1.081 90 V CB -0.284 31.553 31.823 0.024 0.000 0.752 90 V HN 0.591 nan 8.190 nan 0.000 0.472 91 A N -0.193 122.635 122.820 0.012 0.000 2.264 91 A HA -0.099 4.221 4.320 0.000 0.000 0.207 91 A C 1.438 179.026 177.584 0.006 0.000 1.196 91 A CA 1.398 53.438 52.037 0.005 0.000 0.778 91 A CB -0.495 18.507 19.000 0.004 0.000 0.779 91 A HN 0.556 nan 8.150 nan 0.000 0.483 92 D N -0.861 119.547 120.400 0.013 0.000 2.845 92 D HA 0.074 4.714 4.640 0.000 0.000 0.272 92 D C 1.564 177.875 176.300 0.020 0.000 1.275 92 D CA 0.173 54.182 54.000 0.015 0.000 1.029 92 D CB -0.457 40.354 40.800 0.018 0.000 1.131 92 D HN 0.183 nan 8.370 nan 0.000 0.423 93 I N 1.471 122.062 120.570 0.035 0.000 2.248 93 I HA -0.125 4.045 4.170 0.000 0.000 0.248 93 I C 0.911 177.043 176.117 0.024 0.000 1.107 93 I CA 0.698 62.027 61.300 0.049 0.000 1.373 93 I CB -0.351 37.704 38.000 0.091 0.000 1.055 93 I HN -0.034 nan 8.210 nan 0.000 0.418 94 A N -1.044 121.783 122.820 0.011 0.000 2.264 94 A HA 0.587 4.907 4.320 0.000 0.000 0.304 94 A C 1.350 178.925 177.584 -0.014 0.000 1.100 94 A CA 0.007 52.036 52.037 -0.013 0.000 0.839 94 A CB 0.345 19.334 19.000 -0.018 0.000 1.121 94 A HN 0.345 nan 8.150 nan 0.000 0.496 95 G N -0.835 107.948 108.800 -0.028 0.000 2.545 95 G HA2 0.353 4.313 3.960 0.000 0.000 0.212 95 G HA3 0.353 4.313 3.960 0.000 0.000 0.212 95 G C 0.448 175.335 174.900 -0.021 0.000 1.144 95 G CA 1.038 46.124 45.100 -0.024 0.000 0.813 95 G HN 1.283 nan 8.290 nan 0.000 0.531 96 V N -2.153 117.745 119.914 -0.027 0.000 2.732 96 V HA 0.576 4.696 4.120 0.000 0.000 0.310 96 V C -2.650 173.436 176.094 -0.014 0.000 1.053 96 V CA -3.295 58.992 62.300 -0.021 0.000 0.957 96 V CB 1.507 33.313 31.823 -0.028 0.000 1.018 96 V HN -0.136 nan 8.190 nan 0.000 0.452 97 P HA 0.069 nan 4.420 nan 0.000 0.255 97 P C 0.353 177.653 177.300 0.000 0.000 1.161 97 P CA 1.015 64.113 63.100 -0.002 0.000 0.768 97 P CB -0.008 31.692 31.700 -0.001 0.000 0.746 98 A N 4.665 127.487 122.820 0.003 0.000 2.529 98 A HA 0.094 4.414 4.320 0.000 0.000 0.243 98 A C 1.129 178.720 177.584 0.011 0.000 1.781 98 A CA 0.832 52.874 52.037 0.008 0.000 0.877 98 A CB 0.032 19.038 19.000 0.012 0.000 1.601 98 A HN 0.583 nan 8.150 nan 0.000 0.674 99 Q N -3.481 116.328 119.800 0.014 0.000 1.841 99 Q HA 0.392 4.732 4.340 0.000 0.000 0.150 99 Q C -1.356 174.650 176.000 0.009 0.000 0.511 99 Q CA -0.180 55.631 55.803 0.013 0.000 0.798 99 Q CB 0.696 29.444 28.738 0.017 0.000 0.961 99 Q HN 0.630 nan 8.270 nan 0.000 0.280 100 I N 1.717 122.292 120.570 0.009 0.000 7.740 100 I HA -0.215 3.955 4.170 0.000 0.000 0.126 100 I C -0.946 175.166 176.117 -0.007 0.000 1.845 100 I CA 0.362 61.664 61.300 0.003 0.000 2.037 100 I CB -0.528 37.474 38.000 0.004 0.000 3.705 100 I HN 0.474 nan 8.210 nan 0.000 0.169 101 N N 3.727 122.416 118.700 -0.019 0.000 3.600 101 N HA 0.961 5.701 4.740 0.000 0.000 0.351 101 N C -1.429 174.049 175.510 -0.054 0.000 1.614 101 N CA -0.655 52.373 53.050 -0.038 0.000 0.664 101 N CB 0.804 39.260 38.487 -0.052 0.000 2.485 101 N HN 0.513 nan 8.380 nan 0.000 0.629 102 I N -1.013 119.504 120.570 -0.087 0.000 2.890 102 I HA 0.665 4.835 4.170 0.000 0.000 0.301 102 I C -1.889 174.137 176.117 -0.153 0.000 1.579 102 I CA -0.386 60.852 61.300 -0.103 0.000 0.959 102 I CB 1.580 39.548 38.000 -0.054 0.000 1.368 102 I HN 0.617 nan 8.210 nan 0.000 0.536 103 A N 3.561 126.291 122.820 -0.149 0.000 2.572 103 A HA 0.769 5.089 4.320 0.000 0.000 0.295 103 A C -0.858 176.717 177.584 -0.015 0.000 1.072 103 A CA -0.544 51.426 52.037 -0.110 0.000 0.691 103 A CB 1.617 20.482 19.000 -0.225 0.000 1.291 103 A HN 0.706 nan 8.150 nan 0.000 0.404 104 E N -0.248 119.961 120.200 0.015 0.000 2.869 104 E HA 0.461 4.811 4.350 0.000 0.000 0.258 104 E C -0.560 176.063 176.600 0.038 0.000 1.354 104 E CA -0.504 55.909 56.400 0.021 0.000 1.065 104 E CB 0.817 30.526 29.700 0.015 0.000 1.215 104 E HN 0.442 nan 8.360 nan 0.000 0.659 105 V N 3.830 123.761 119.914 0.027 0.000 2.326 105 V HA 0.088 4.208 4.120 0.000 0.000 0.249 105 V C 0.200 176.309 176.094 0.025 0.000 1.114 105 V CA -0.248 62.068 62.300 0.026 0.000 1.028 105 V CB -0.503 31.331 31.823 0.018 0.000 1.170 105 V HN 0.440 nan 8.190 nan 0.000 0.494 106 R N 3.770 124.288 120.500 0.031 0.000 4.874 106 R HA 0.062 4.402 4.340 0.000 0.000 0.173 106 R C 0.345 176.653 176.300 0.013 0.000 2.034 106 R CA -0.311 55.802 56.100 0.021 0.000 1.630 106 R CB -1.595 28.717 30.300 0.020 0.000 1.372 106 R HN 0.776 nan 8.270 nan 0.000 0.843 107 K N -0.457 119.950 120.400 0.013 0.000 5.423 107 K HA -0.172 4.148 4.320 0.000 0.000 0.410 107 K C -1.984 174.623 176.600 0.010 0.000 0.929 107 K CA 0.072 56.366 56.287 0.011 0.000 1.129 107 K CB -0.453 32.053 32.500 0.008 0.000 1.934 107 K HN 0.155 nan 8.250 nan 0.000 0.348 108 P HA -0.204 nan 4.420 nan 0.000 0.226 108 P C 0.689 177.996 177.300 0.012 0.000 1.146 108 P CA 0.919 64.024 63.100 0.010 0.000 0.773 108 P CB 0.197 31.903 31.700 0.010 0.000 0.772 109 E N -0.050 120.158 120.200 0.013 0.000 2.160 109 E HA -0.114 4.236 4.350 0.000 0.000 0.195 109 E C 1.237 177.848 176.600 0.019 0.000 0.991 109 E CA 0.933 57.343 56.400 0.016 0.000 0.810 109 E CB -0.256 29.452 29.700 0.014 0.000 0.742 109 E HN 0.402 nan 8.360 nan 0.000 0.466 110 L N -1.170 120.063 121.223 0.017 0.000 2.502 110 L HA 0.487 4.827 4.340 0.000 0.000 0.249 110 L C -0.398 176.480 176.870 0.014 0.000 1.446 110 L CA -0.281 54.571 54.840 0.021 0.000 0.887 110 L CB 0.915 42.986 42.059 0.019 0.000 1.126 110 L HN -0.245 nan 8.230 nan 0.000 0.509 111 D N 1.294 121.700 120.400 0.009 0.000 2.525 111 D HA 0.458 5.098 4.640 0.000 0.000 0.231 111 D C 1.227 177.515 176.300 -0.020 0.000 1.216 111 D CA 0.782 54.779 54.000 -0.004 0.000 0.813 111 D CB 1.043 41.841 40.800 -0.003 0.000 1.108 111 D HN 0.697 nan 8.370 nan 0.000 0.524 112 A N 1.280 124.092 122.820 -0.014 0.000 4.957 112 A HA -0.501 3.819 4.320 0.000 0.000 0.317 112 A C 1.616 179.157 177.584 -0.072 0.000 1.940 112 A CA 1.870 53.877 52.037 -0.049 0.000 0.711 112 A CB -2.029 16.920 19.000 -0.085 0.000 1.328 112 A HN 0.290 nan 8.150 nan 0.000 0.369 113 K N -0.591 119.746 120.400 -0.105 0.000 2.037 113 K HA -0.214 4.106 4.320 0.000 0.000 0.229 113 K C 1.391 177.956 176.600 -0.058 0.000 1.040 113 K CA 2.582 58.809 56.287 -0.100 0.000 0.981 113 K CB -0.485 31.965 32.500 -0.083 0.000 0.749 113 K HN 0.678 nan 8.250 nan 0.000 0.451 114 L N 1.118 122.321 121.223 -0.034 0.000 2.862 114 L HA 0.028 4.368 4.340 0.000 0.000 0.240 114 L C 0.241 177.109 176.870 -0.004 0.000 1.283 114 L CA -0.462 54.368 54.840 -0.015 0.000 1.117 114 L CB 0.595 42.651 42.059 -0.006 0.000 1.444 114 L HN 0.132 nan 8.230 nan 0.000 0.456 115 V N -2.742 117.170 119.914 -0.004 0.000 3.497 115 V HA 0.236 4.356 4.120 0.000 0.000 0.272 115 V C 1.737 177.844 176.094 0.020 0.000 1.474 115 V CA 0.790 63.098 62.300 0.014 0.000 1.025 115 V CB 0.680 32.517 31.823 0.024 0.000 0.820 115 V HN 0.380 nan 8.190 nan 0.000 0.437 116 A N 0.679 123.499 122.820 -0.000 0.000 1.901 116 A HA -0.028 4.292 4.320 0.000 0.000 0.210 116 A C 1.834 179.420 177.584 0.003 0.000 1.208 116 A CA 1.492 53.532 52.037 0.004 0.000 0.644 116 A CB -0.373 18.604 19.000 -0.039 0.000 0.863 116 A HN 0.440 nan 8.150 nan 0.000 0.454 117 D N -0.509 119.882 120.400 -0.015 0.000 2.097 117 D HA -0.141 4.500 4.640 0.000 0.000 0.197 117 D C 2.150 178.450 176.300 0.001 0.000 0.984 117 D CA 1.744 55.737 54.000 -0.012 0.000 0.826 117 D CB -0.041 40.746 40.800 -0.022 0.000 0.973 117 D HN 0.291 nan 8.370 nan 0.000 0.460 118 S N -1.095 114.608 115.700 0.005 0.000 2.400 118 S HA -0.143 4.327 4.470 0.000 0.000 0.232 118 S C 1.911 176.525 174.600 0.022 0.000 1.025 118 S CA 0.682 58.889 58.200 0.012 0.000 0.993 118 S CB -0.384 62.823 63.200 0.012 0.000 0.808 118 S HN 0.277 nan 8.310 nan 0.000 0.478 119 I N 1.120 121.708 120.570 0.030 0.000 2.439 119 I HA -0.058 4.112 4.170 0.000 0.000 0.251 119 I C 2.497 178.646 176.117 0.053 0.000 1.139 119 I CA 1.309 62.638 61.300 0.048 0.000 1.438 119 I CB -0.764 37.274 38.000 0.063 0.000 1.085 119 I HN 0.248 nan 8.210 nan 0.000 0.427 120 T N -0.751 113.826 114.554 0.038 0.000 2.737 120 T HA -0.103 4.247 4.350 0.000 0.000 0.265 120 T C 1.593 176.307 174.700 0.022 0.000 1.038 120 T CA 1.515 63.634 62.100 0.031 0.000 1.144 120 T CB -0.132 68.742 68.868 0.011 0.000 0.866 120 T HN 0.166 nan 8.240 nan 0.000 0.434 121 S N 1.245 116.952 115.700 0.012 0.000 2.967 121 S HA 0.188 4.658 4.470 0.000 0.000 0.254 121 S C 1.226 175.840 174.600 0.024 0.000 1.089 121 S CA -0.015 58.191 58.200 0.010 0.000 1.183 121 S CB -0.179 63.022 63.200 0.001 0.000 0.848 121 S HN 0.449 nan 8.310 nan 0.000 0.477 122 Q N -0.286 119.537 119.800 0.038 0.000 2.589 122 Q HA 0.172 4.512 4.340 0.000 0.000 0.216 122 Q C 1.499 177.539 176.000 0.066 0.000 0.774 122 Q CA -0.080 55.753 55.803 0.049 0.000 0.909 122 Q CB -0.017 28.753 28.738 0.052 0.000 1.283 122 Q HN 0.381 nan 8.270 nan 0.000 0.597 123 L N 1.029 122.303 121.223 0.086 0.000 2.083 123 L HA -0.079 4.261 4.340 0.000 0.000 0.209 123 L C 1.884 178.797 176.870 0.072 0.000 1.083 123 L CA 1.746 56.643 54.840 0.096 0.000 0.752 123 L CB -1.444 40.678 42.059 0.105 0.000 0.899 123 L HN 0.326 nan 8.230 nan 0.000 0.433 124 E N 0.483 120.718 120.200 0.058 0.000 2.204 124 E HA -0.140 4.211 4.350 0.000 0.000 0.194 124 E C 1.939 178.562 176.600 0.039 0.000 0.989 124 E CA 0.378 56.805 56.400 0.044 0.000 0.824 124 E CB 0.137 29.850 29.700 0.021 0.000 0.756 124 E HN 0.355 nan 8.360 nan 0.000 0.477 125 R N 0.431 120.955 120.500 0.040 0.000 2.325 125 R HA 0.050 4.390 4.340 0.000 0.000 0.214 125 R C -0.337 175.988 176.300 0.042 0.000 0.961 125 R CA 0.022 56.143 56.100 0.035 0.000 1.086 125 R CB 0.152 30.471 30.300 0.031 0.000 1.037 125 R HN 0.033 nan 8.270 nan 0.000 0.493 126 R N -0.837 119.695 120.500 0.053 0.000 3.332 126 R HA -0.114 4.226 4.340 0.000 0.000 0.263 126 R C 0.123 176.460 176.300 0.061 0.000 1.053 126 R CA 0.829 56.964 56.100 0.059 0.000 0.705 126 R CB -3.111 27.219 30.300 0.050 0.000 1.166 126 R HN 0.233 nan 8.270 nan 0.000 0.427 127 V N -2.986 116.972 119.914 0.073 0.000 3.403 127 V HA 0.389 4.509 4.120 0.000 0.000 0.305 127 V C 1.798 177.954 176.094 0.102 0.000 1.060 127 V CA -0.542 61.804 62.300 0.076 0.000 1.053 127 V CB 0.760 32.630 31.823 0.078 0.000 1.198 127 V HN 0.076 nan 8.190 nan 0.000 0.447 128 M N 1.140 120.795 119.600 0.091 0.000 2.562 128 M HA 0.219 4.699 4.480 0.000 0.000 0.257 128 M C 1.247 177.677 176.300 0.217 0.000 1.099 128 M CA 1.624 56.989 55.300 0.108 0.000 1.099 128 M CB -1.300 31.329 32.600 0.047 0.000 1.427 128 M HN 0.989 nan 8.290 nan 0.000 0.489 129 F N -1.129 118.820 119.950 -0.001 0.000 2.742 129 F HA -0.460 4.067 4.527 0.000 0.000 0.470 129 F C 1.331 177.127 175.800 -0.005 0.000 0.557 129 F CA 1.791 59.791 58.000 -0.000 0.000 0.930 129 F CB -0.898 38.097 39.000 -0.007 0.000 1.616 129 F HN 0.148 nan 8.300 nan 0.000 0.271 130 R N 0.798 121.040 120.500 -0.429 0.000 2.087 130 R HA 0.311 4.651 4.340 0.000 0.000 0.213 130 R C 1.435 177.550 176.300 -0.308 0.000 1.137 130 R CA 1.732 57.505 56.100 -0.545 0.000 1.022 130 R CB -0.363 29.768 30.300 -0.281 0.000 0.920 130 R HN 0.437 nan 8.270 nan 0.000 0.451 131 R N 0.000 120.401 120.500 -0.165 0.000 2.541 131 R HA 0.277 4.617 4.340 0.000 0.000 0.245 131 R C 0.802 177.059 176.300 -0.073 0.000 1.154 131 R CA 0.602 56.642 56.100 -0.100 0.000 1.179 131 R CB 0.098 30.364 30.300 -0.057 0.000 1.189 131 R HN 0.178 nan 8.270 nan 0.000 0.526 132 A N -0.358 122.398 122.820 -0.106 0.000 2.026 132 A HA 0.166 4.486 4.320 0.000 0.000 0.201 132 A C 1.750 179.311 177.584 -0.039 0.000 1.318 132 A CA 0.044 52.051 52.037 -0.050 0.000 0.857 132 A CB 0.080 19.067 19.000 -0.021 0.000 0.939 132 A HN 0.177 nan 8.150 nan 0.000 0.476 133 M N -0.106 119.435 119.600 -0.098 0.000 2.099 133 M HA -0.090 4.390 4.480 0.000 0.000 0.262 133 M C 2.262 178.582 176.300 0.034 0.000 1.067 133 M CA 1.583 56.869 55.300 -0.024 0.000 1.124 133 M CB -0.294 32.262 32.600 -0.073 0.000 1.353 133 M HN 0.305 nan 8.290 nan 0.000 0.410 134 K N 1.234 121.629 120.400 -0.009 0.000 2.000 134 K HA -0.233 4.087 4.320 0.000 0.000 0.218 134 K C 1.977 178.601 176.600 0.039 0.000 1.053 134 K CA 1.974 58.284 56.287 0.039 0.000 0.946 134 K CB -0.412 32.070 32.500 -0.031 0.000 0.723 134 K HN 0.073 nan 8.250 nan 0.000 0.446 135 R N 0.161 120.666 120.500 0.008 0.000 2.293 135 R HA -0.027 4.313 4.340 0.000 0.000 0.219 135 R C 1.644 177.958 176.300 0.024 0.000 1.091 135 R CA 1.317 57.425 56.100 0.014 0.000 1.004 135 R CB -0.294 30.008 30.300 0.003 0.000 0.865 135 R HN 0.352 nan 8.270 nan 0.000 0.469 136 A N -1.374 121.465 122.820 0.032 0.000 2.267 136 A HA 0.184 4.504 4.320 0.000 0.000 0.213 136 A C 1.570 179.183 177.584 0.048 0.000 1.192 136 A CA 0.165 52.226 52.037 0.040 0.000 0.851 136 A CB 0.401 19.428 19.000 0.046 0.000 0.881 136 A HN 0.151 nan 8.150 nan 0.000 0.494 137 V N -1.036 118.912 119.914 0.055 0.000 2.521 137 V HA -0.062 4.058 4.120 0.000 0.000 0.239 137 V C 2.070 178.186 176.094 0.038 0.000 1.053 137 V CA 1.199 63.528 62.300 0.047 0.000 1.073 137 V CB -0.577 31.281 31.823 0.058 0.000 0.746 137 V HN 0.398 nan 8.190 nan 0.000 0.476 138 Q N 1.903 121.731 119.800 0.047 0.000 2.561 138 Q HA -0.089 4.251 4.340 0.000 0.000 0.217 138 Q C 1.474 177.489 176.000 0.026 0.000 0.980 138 Q CA 0.998 56.823 55.803 0.037 0.000 0.927 138 Q CB -0.503 28.258 28.738 0.039 0.000 0.980 138 Q HN 0.897 nan 8.270 nan 0.000 0.525 139 N N -2.627 116.088 118.700 0.026 0.000 2.227 139 N HA 0.141 4.881 4.740 0.000 0.000 0.196 139 N C 0.874 176.396 175.510 0.020 0.000 1.142 139 N CA 0.728 53.790 53.050 0.021 0.000 0.887 139 N CB -0.017 38.481 38.487 0.020 0.000 1.022 139 N HN 0.062 nan 8.380 nan 0.000 0.500 140 A N 0.371 123.205 122.820 0.024 0.000 1.942 140 A HA 0.324 4.644 4.320 0.000 0.000 0.209 140 A C 1.790 179.387 177.584 0.021 0.000 1.214 140 A CA 0.465 52.517 52.037 0.025 0.000 0.686 140 A CB -0.086 18.936 19.000 0.036 0.000 0.871 140 A HN 0.122 nan 8.150 nan 0.000 0.460 141 M N -0.114 119.498 119.600 0.019 0.000 2.659 141 M HA 0.125 4.605 4.480 0.000 0.000 0.243 141 M C 1.647 177.955 176.300 0.013 0.000 1.111 141 M CA 0.410 55.719 55.300 0.015 0.000 1.070 141 M CB -1.196 31.410 32.600 0.009 0.000 1.525 141 M HN 0.521 nan 8.290 nan 0.000 0.517 142 R N 1.088 121.596 120.500 0.014 0.000 2.154 142 R HA -0.186 4.154 4.340 0.000 0.000 0.236 142 R C 1.467 177.773 176.300 0.009 0.000 1.121 142 R CA 1.900 58.008 56.100 0.012 0.000 0.915 142 R CB -0.111 30.197 30.300 0.012 0.000 0.856 142 R HN 0.337 nan 8.270 nan 0.000 0.431 143 L N -2.869 118.359 121.223 0.008 0.000 2.638 143 L HA 0.529 4.869 4.340 0.000 0.000 0.205 143 L C 1.683 178.554 176.870 0.001 0.000 1.696 143 L CA 0.321 55.163 54.840 0.004 0.000 3.037 143 L CB -1.691 40.370 42.059 0.002 0.000 2.844 143 L HN 0.338 nan 8.230 nan 0.000 0.836 144 G N -0.547 108.250 108.800 -0.004 0.000 2.268 144 G HA2 0.278 4.238 3.960 0.000 0.000 0.330 144 G HA3 0.278 4.238 3.960 0.000 0.000 0.330 144 G C 0.003 174.899 174.900 -0.008 0.000 1.413 144 G CA 1.217 46.309 45.100 -0.013 0.000 1.094 144 G HN 1.564 nan 8.290 nan 0.000 0.581 145 A N -3.233 119.573 122.820 -0.023 0.000 2.433 145 A HA -0.028 4.292 4.320 0.000 0.000 0.685 145 A C 0.726 178.307 177.584 -0.004 0.000 0.139 145 A CA 0.879 52.913 52.037 -0.005 0.000 0.033 145 A CB -1.154 17.873 19.000 0.044 0.000 3.970 145 A HN 0.728 nan 8.150 nan 0.000 0.547 146 K N 0.881 121.249 120.400 -0.053 0.000 2.555 146 K HA 0.404 4.724 4.320 0.000 0.000 0.193 146 K C 1.253 177.991 176.600 0.229 0.000 1.032 146 K CA 1.572 57.873 56.287 0.024 0.000 1.004 146 K CB 0.058 32.459 32.500 -0.165 0.000 0.804 146 K HN 2.075 nan 8.250 nan 0.000 0.496 147 G N -0.846 108.092 108.800 0.230 0.000 2.324 147 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 147 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 147 G C -1.832 173.169 174.900 0.169 0.000 1.297 147 G CA -0.732 44.478 45.100 0.184 0.000 0.853 147 G HN 0.033 nan 8.290 nan 0.000 0.535 148 I N -0.693 119.926 120.570 0.082 0.000 3.021 148 I HA 0.757 4.927 4.170 0.000 0.000 0.305 148 I C -1.847 174.285 176.117 0.025 0.000 1.434 148 I CA -1.035 60.317 61.300 0.085 0.000 0.969 148 I CB 2.398 40.435 38.000 0.062 0.000 1.328 148 I HN 0.791 nan 8.210 nan 0.000 0.486 149 K N 5.301 125.754 120.400 0.088 0.000 2.651 149 K HA 0.496 4.816 4.320 0.000 0.000 0.259 149 K C -1.893 174.820 176.600 0.188 0.000 1.017 149 K CA -0.591 55.736 56.287 0.068 0.000 0.897 149 K CB 1.606 34.057 32.500 -0.082 0.000 1.262 149 K HN 0.451 nan 8.250 nan 0.000 0.460 150 V N -0.056 119.985 119.914 0.211 0.000 3.336 150 V HA 0.732 4.852 4.120 0.000 0.000 0.314 150 V C -0.358 175.930 176.094 0.323 0.000 1.088 150 V CA -0.444 62.014 62.300 0.263 0.000 1.033 150 V CB 1.505 33.451 31.823 0.206 0.000 1.181 150 V HN 0.971 nan 8.190 nan 0.000 0.449 151 E N -0.514 119.875 120.200 0.314 0.000 2.431 151 E HA 0.594 4.944 4.350 0.000 0.000 0.287 151 E C -2.345 174.421 176.600 0.278 0.000 1.032 151 E CA -0.567 56.032 56.400 0.331 0.000 0.839 151 E CB 2.416 32.290 29.700 0.290 0.000 1.218 151 E HN 0.645 nan 8.360 nan 0.000 0.424 152 V N 3.070 123.150 119.914 0.278 0.000 2.876 152 V HA 0.288 4.408 4.120 0.000 0.000 0.312 152 V C 1.189 177.399 176.094 0.194 0.000 1.085 152 V CA 0.092 62.537 62.300 0.241 0.000 0.945 152 V CB 1.575 33.583 31.823 0.309 0.000 1.017 152 V HN 0.958 nan 8.190 nan 0.000 0.428 153 S N 3.408 119.193 115.700 0.143 0.000 2.500 153 S HA 0.186 4.656 4.470 0.000 0.000 0.210 153 S C 0.774 175.419 174.600 0.075 0.000 1.101 153 S CA 0.982 59.244 58.200 0.103 0.000 1.272 153 S CB -0.441 62.808 63.200 0.081 0.000 1.071 153 S HN 1.563 nan 8.310 nan 0.000 0.397 154 G N -1.407 107.410 108.800 0.029 0.000 2.731 154 G HA2 0.564 4.524 3.960 0.000 0.000 0.309 154 G HA3 0.564 4.524 3.960 0.000 0.000 0.309 154 G C -1.314 173.537 174.900 -0.083 0.000 1.273 154 G CA -1.034 44.057 45.100 -0.015 0.000 0.798 154 G HN 0.461 nan 8.290 nan 0.000 0.509 155 R N -0.438 120.004 120.500 -0.095 0.000 2.788 155 R HA -0.163 4.177 4.340 0.000 0.000 0.258 155 R C -0.679 175.451 176.300 -0.283 0.000 0.895 155 R CA 0.452 56.458 56.100 -0.156 0.000 0.702 155 R CB -1.797 28.443 30.300 -0.100 0.000 1.661 155 R HN 0.377 nan 8.270 nan 0.000 0.520 156 L N -0.056 120.962 121.223 -0.341 0.000 2.330 156 L HA 0.542 4.882 4.340 0.000 0.000 0.271 156 L C 1.542 178.175 176.870 -0.395 0.000 1.013 156 L CA -0.053 54.470 54.840 -0.528 0.000 0.816 156 L CB 1.807 43.383 42.059 -0.804 0.000 1.287 156 L HN 0.543 nan 8.230 nan 0.000 0.435 157 G N 0.741 109.316 108.800 -0.376 0.000 2.168 157 G HA2 -0.131 3.829 3.960 0.000 0.000 0.263 157 G HA3 -0.131 3.829 3.960 0.000 0.000 0.263 157 G C 0.885 175.633 174.900 -0.253 0.000 0.977 157 G CA 0.472 45.436 45.100 -0.226 0.000 0.659 157 G HN 1.597 nan 8.290 nan 0.000 0.533 158 G N -1.587 106.946 108.800 -0.445 0.000 2.132 158 G HA2 0.227 4.187 3.960 0.000 0.000 0.234 158 G HA3 0.227 4.187 3.960 0.000 0.000 0.234 158 G C 0.705 175.380 174.900 -0.375 0.000 0.989 158 G CA 1.020 45.746 45.100 -0.622 0.000 0.676 158 G HN 2.292 nan 8.290 nan 0.000 0.522 159 A N 0.100 122.746 122.820 -0.290 0.000 2.477 159 A HA 0.562 4.882 4.320 0.000 0.000 0.246 159 A C 0.933 178.457 177.584 -0.100 0.000 1.078 159 A CA 0.633 52.578 52.037 -0.153 0.000 0.770 159 A CB 0.204 19.125 19.000 -0.132 0.000 1.011 159 A HN 0.518 nan 8.150 nan 0.000 0.494 160 E N 0.965 121.143 120.200 -0.037 0.000 2.335 160 E HA 0.238 4.588 4.350 0.000 0.000 0.191 160 E C -1.161 175.437 176.600 -0.003 0.000 1.077 160 E CA 0.188 56.590 56.400 0.004 0.000 1.010 160 E CB -0.406 29.309 29.700 0.026 0.000 1.141 160 E HN 0.588 nan 8.360 nan 0.000 0.452 161 I N -0.747 119.811 120.570 -0.021 0.000 2.598 161 I HA 0.242 4.412 4.170 0.000 0.000 0.277 161 I C -0.127 175.977 176.117 -0.022 0.000 1.179 161 I CA -1.014 60.278 61.300 -0.014 0.000 1.081 161 I CB 1.043 39.036 38.000 -0.012 0.000 1.272 161 I HN -0.154 nan 8.210 nan 0.000 0.471 162 A N 5.970 128.781 122.820 -0.015 0.000 2.507 162 A HA 0.699 5.019 4.320 0.000 0.000 0.235 162 A C 0.880 178.461 177.584 -0.005 0.000 1.070 162 A CA 0.158 52.185 52.037 -0.018 0.000 0.768 162 A CB 0.438 19.436 19.000 -0.003 0.000 1.011 162 A HN 0.849 nan 8.150 nan 0.000 0.502 163 R N -0.054 120.444 120.500 -0.005 0.000 3.096 163 R HA 0.839 5.179 4.340 0.000 0.000 0.138 163 R C -1.292 175.042 176.300 0.058 0.000 1.088 163 R CA 0.054 56.166 56.100 0.020 0.000 0.652 163 R CB 0.445 30.746 30.300 0.003 0.000 1.179 163 R HN 0.882 nan 8.270 nan 0.000 0.404 164 T N -1.066 113.545 114.554 0.095 0.000 4.242 164 T HA 0.261 4.611 4.350 0.000 0.000 0.422 164 T C -1.528 173.313 174.700 0.235 0.000 1.136 164 T CA -0.853 61.343 62.100 0.160 0.000 1.071 164 T CB 1.382 70.346 68.868 0.160 0.000 1.260 164 T HN 0.535 nan 8.240 nan 0.000 0.453 165 E N 1.533 121.894 120.200 0.268 0.000 2.234 165 E HA 0.748 5.098 4.350 0.000 0.000 0.266 165 E C -0.536 176.264 176.600 0.333 0.000 0.877 165 E CA -0.721 55.835 56.400 0.259 0.000 0.758 165 E CB 1.467 31.345 29.700 0.297 0.000 1.170 165 E HN 0.776 nan 8.360 nan 0.000 0.415 166 W N 4.267 125.623 121.300 0.093 0.000 4.478 166 W HA 0.605 5.265 4.660 0.000 0.000 0.466 166 W C -0.821 175.800 176.519 0.170 0.000 3.462 166 W CA -0.070 57.332 57.345 0.095 0.000 1.151 166 W CB 0.187 29.664 29.460 0.030 0.000 2.118 166 W HN 0.502 nan 8.180 nan 0.000 0.352 167 Y N 1.641 121.765 120.300 -0.292 0.000 2.559 167 Y HA 0.067 4.617 4.550 0.000 0.000 0.227 167 Y C -0.836 175.187 175.900 0.207 0.000 1.746 167 Y CA -0.480 57.543 58.100 -0.129 0.000 1.422 167 Y CB -0.467 37.919 38.460 -0.125 0.000 2.032 167 Y HN 0.701 nan 8.280 nan 0.000 0.284 168 R N 4.077 124.373 120.500 -0.340 0.000 2.522 168 R HA 0.482 4.822 4.340 0.000 0.000 0.273 168 R C -1.849 174.190 176.300 -0.435 0.000 1.133 168 R CA -0.532 55.422 56.100 -0.242 0.000 0.969 168 R CB 1.832 32.162 30.300 0.050 0.000 1.235 168 R HN 0.775 nan 8.270 nan 0.000 0.433 169 E N 3.061 123.062 120.200 -0.332 0.000 2.186 169 E HA 0.495 4.845 4.350 0.000 0.000 0.255 169 E C -0.372 176.181 176.600 -0.078 0.000 0.881 169 E CA 0.150 56.413 56.400 -0.228 0.000 0.752 169 E CB 1.353 30.909 29.700 -0.239 0.000 1.176 169 E HN 0.954 nan 8.360 nan 0.000 0.421 170 G N 3.401 112.177 108.800 -0.039 0.000 2.548 170 G HA2 -0.214 3.746 3.960 0.000 0.000 0.208 170 G HA3 -0.214 3.746 3.960 0.000 0.000 0.208 170 G C -0.745 174.168 174.900 0.022 0.000 1.308 170 G CA -0.867 44.242 45.100 0.013 0.000 0.924 170 G HN 0.552 nan 8.290 nan 0.000 0.540 171 R N -0.555 119.994 120.500 0.080 0.000 2.490 171 R HA 0.530 4.870 4.340 0.000 0.000 0.280 171 R C -0.373 175.894 176.300 -0.054 0.000 1.077 171 R CA 0.315 56.451 56.100 0.060 0.000 1.065 171 R CB 1.116 31.518 30.300 0.170 0.000 1.003 171 R HN 1.251 nan 8.270 nan 0.000 0.470 172 V N 1.051 120.771 119.914 -0.323 0.000 3.055 172 V HA 0.169 4.289 4.120 0.000 0.000 0.249 172 V C -2.200 173.569 176.094 -0.540 0.000 1.006 172 V CA -1.492 60.394 62.300 -0.690 0.000 0.960 172 V CB 0.834 32.440 31.823 -0.360 0.000 1.030 172 V HN 0.779 nan 8.190 nan 0.000 0.508 173 P HA 0.673 nan 4.420 nan 0.000 0.297 173 P C -0.016 177.099 177.300 -0.307 0.000 1.307 173 P CA -0.482 62.418 63.100 -0.333 0.000 0.773 173 P CB 2.867 34.443 31.700 -0.207 0.000 1.265 174 L N -1.958 119.093 121.223 -0.287 0.000 3.888 174 L HA 0.172 4.512 4.340 0.000 0.000 0.369 174 L C 0.801 177.451 176.870 -0.367 0.000 1.200 174 L CA 0.138 54.802 54.840 -0.294 0.000 1.268 174 L CB 0.137 41.996 42.059 -0.335 0.000 1.573 174 L HN 0.357 nan 8.230 nan 0.000 0.632 175 H N -1.715 117.330 119.070 -0.040 0.000 2.755 175 H HA 0.165 4.721 4.556 0.000 0.000 0.273 175 H C 0.749 176.072 175.328 -0.008 0.000 1.055 175 H CA 0.636 56.670 56.048 -0.023 0.000 1.191 175 H CB 0.615 30.357 29.762 -0.033 0.000 1.536 175 H HN 0.153 nan 8.280 nan 0.000 0.529 176 T N 0.273 114.868 114.554 0.068 0.000 2.875 176 T HA 0.085 4.435 4.350 0.000 0.000 0.307 176 T C 1.383 176.124 174.700 0.068 0.000 1.013 176 T CA -0.550 61.588 62.100 0.063 0.000 0.970 176 T CB 0.163 69.062 68.868 0.051 0.000 0.986 176 T HN 0.083 nan 8.240 nan 0.000 0.536 177 L N 1.699 122.961 121.223 0.066 0.000 2.151 177 L HA -0.111 4.229 4.340 0.000 0.000 0.215 177 L C 2.028 178.942 176.870 0.073 0.000 1.084 177 L CA 1.635 56.513 54.840 0.063 0.000 0.764 177 L CB -1.095 40.996 42.059 0.052 0.000 0.891 177 L HN 0.701 nan 8.230 nan 0.000 0.435 178 R N -0.141 120.407 120.500 0.080 0.000 3.206 178 R HA 0.157 4.497 4.340 0.000 0.000 0.209 178 R C 0.815 177.208 176.300 0.154 0.000 1.632 178 R CA 0.397 56.551 56.100 0.091 0.000 1.234 178 R CB 0.119 30.467 30.300 0.081 0.000 1.270 178 R HN 0.283 nan 8.270 nan 0.000 0.665 179 A N 1.705 124.620 122.820 0.158 0.000 1.921 179 A HA 0.041 4.361 4.320 0.000 0.000 0.202 179 A C 0.460 178.193 177.584 0.247 0.000 1.721 179 A CA 0.268 52.470 52.037 0.275 0.000 1.025 179 A CB 0.152 19.266 19.000 0.190 0.000 1.060 179 A HN 0.601 nan 8.150 nan 0.000 0.535 180 D N -0.171 120.306 120.400 0.128 0.000 2.779 180 D HA -0.197 4.443 4.640 0.000 0.000 0.223 180 D C -0.202 176.177 176.300 0.130 0.000 1.227 180 D CA 0.683 54.733 54.000 0.083 0.000 0.653 180 D CB -1.435 39.377 40.800 0.019 0.000 0.973 180 D HN 0.479 nan 8.370 nan 0.000 0.402 181 I N 1.336 122.021 120.570 0.191 0.000 2.317 181 I HA 0.090 4.260 4.170 0.000 0.000 0.286 181 I C 0.055 176.267 176.117 0.159 0.000 1.119 181 I CA -0.752 60.706 61.300 0.264 0.000 1.228 181 I CB 0.069 38.263 38.000 0.323 0.000 1.476 181 I HN 0.005 nan 8.210 nan 0.000 0.514 182 D N 6.091 126.561 120.400 0.117 0.000 2.554 182 D HA -0.169 4.471 4.640 0.000 0.000 0.251 182 D C -1.034 175.303 176.300 0.060 0.000 1.213 182 D CA 1.027 55.067 54.000 0.067 0.000 0.900 182 D CB 0.126 40.945 40.800 0.032 0.000 1.135 182 D HN 0.465 nan 8.370 nan 0.000 0.522 183 Y N 3.197 123.408 120.300 -0.149 0.000 2.545 183 Y HA 0.630 5.180 4.550 0.000 0.000 0.348 183 Y C -1.128 174.622 175.900 -0.251 0.000 1.002 183 Y CA -0.992 56.914 58.100 -0.322 0.000 1.039 183 Y CB 1.711 39.781 38.460 -0.650 0.000 1.271 183 Y HN 0.385 nan 8.280 nan 0.000 0.467 184 N N 0.632 118.481 118.700 -1.419 0.000 4.104 184 N HA 0.275 5.015 4.740 0.000 0.000 0.214 184 N C -1.237 173.728 175.510 -0.908 0.000 1.270 184 N CA 0.279 52.555 53.050 -1.289 0.000 0.894 184 N CB 1.571 39.757 38.487 -0.502 0.000 1.495 184 N HN 0.973 nan 8.380 nan 0.000 0.506 185 T N -1.910 112.283 114.554 -0.601 0.000 2.708 185 T HA 0.946 5.296 4.350 0.000 0.000 0.256 185 T C -0.228 174.392 174.700 -0.134 0.000 0.946 185 T CA -0.077 61.853 62.100 -0.283 0.000 1.039 185 T CB 0.730 69.502 68.868 -0.161 0.000 1.557 185 T HN 0.883 nan 8.240 nan 0.000 0.576 186 S N -1.591 114.082 115.700 -0.046 0.000 2.636 186 S HA 0.615 5.085 4.470 0.000 0.000 0.266 186 S C -1.935 172.684 174.600 0.032 0.000 1.147 186 S CA -1.100 57.093 58.200 -0.012 0.000 0.815 186 S CB 1.509 64.702 63.200 -0.012 0.000 1.119 186 S HN 0.893 nan 8.310 nan 0.000 0.470 187 E N -0.219 120.007 120.200 0.043 0.000 2.274 187 E HA 0.596 4.946 4.350 0.000 0.000 0.269 187 E C -1.507 175.135 176.600 0.069 0.000 0.891 187 E CA -0.776 55.682 56.400 0.097 0.000 0.784 187 E CB 2.093 31.887 29.700 0.157 0.000 1.225 187 E HN 0.881 nan 8.360 nan 0.000 0.412 188 A N 3.737 126.614 122.820 0.095 0.000 2.360 188 A HA 0.330 4.650 4.320 0.000 0.000 0.309 188 A C -0.858 176.805 177.584 0.132 0.000 1.311 188 A CA -0.647 51.410 52.037 0.033 0.000 0.805 188 A CB -0.176 18.846 19.000 0.037 0.000 1.144 188 A HN 0.716 nan 8.150 nan 0.000 0.486 189 H N 2.760 121.849 119.070 0.032 0.000 3.330 189 H HA 0.147 4.703 4.556 0.000 0.000 0.260 189 H C 0.831 176.181 175.328 0.037 0.000 1.439 189 H CA -0.081 55.987 56.048 0.032 0.000 1.540 189 H CB -0.061 29.715 29.762 0.024 0.000 1.698 189 H HN 0.626 nan 8.280 nan 0.000 0.516 190 T N 1.025 115.671 114.554 0.154 0.000 4.604 190 T HA -0.047 4.303 4.350 0.000 0.000 0.390 190 T C 1.740 176.502 174.700 0.103 0.000 1.141 190 T CA 0.503 62.677 62.100 0.122 0.000 0.919 190 T CB 0.177 69.134 68.868 0.147 0.000 1.732 190 T HN 0.567 nan 8.240 nan 0.000 0.490 191 T N -0.598 114.024 114.554 0.113 0.000 3.004 191 T HA 0.098 4.448 4.350 0.000 0.000 0.243 191 T C 1.744 176.396 174.700 -0.079 0.000 1.020 191 T CA 0.564 62.647 62.100 -0.030 0.000 1.145 191 T CB -0.576 68.204 68.868 -0.147 0.000 0.876 191 T HN 0.461 nan 8.240 nan 0.000 0.449 192 Y N 2.212 122.513 120.300 0.003 0.000 2.578 192 Y HA 0.404 4.954 4.550 0.000 0.000 0.297 192 Y C 1.651 177.550 175.900 -0.002 0.000 1.176 192 Y CA 0.194 58.291 58.100 -0.004 0.000 1.315 192 Y CB -0.104 38.346 38.460 -0.016 0.000 1.031 192 Y HN 0.524 nan 8.280 nan 0.000 0.524 193 G N -0.683 108.198 108.800 0.135 0.000 2.343 193 G HA2 -0.063 3.897 3.960 0.000 0.000 0.465 193 G HA3 -0.063 3.897 3.960 0.000 0.000 0.465 193 G C -1.506 173.448 174.900 0.090 0.000 1.282 193 G CA -1.065 44.085 45.100 0.082 0.000 0.996 193 G HN -0.169 nan 8.290 nan 0.000 0.521 194 V N 1.011 120.960 119.914 0.058 0.000 2.485 194 V HA 0.320 4.440 4.120 0.000 0.000 0.287 194 V C 0.992 177.132 176.094 0.077 0.000 1.022 194 V CA 0.192 62.538 62.300 0.077 0.000 1.067 194 V CB 0.887 32.729 31.823 0.032 0.000 0.967 194 V HN 0.557 nan 8.190 nan 0.000 0.479 195 I N 4.593 125.220 120.570 0.096 0.000 2.321 195 I HA 0.532 4.702 4.170 0.000 0.000 0.291 195 I C 0.789 176.961 176.117 0.092 0.000 0.998 195 I CA 0.015 61.361 61.300 0.075 0.000 1.227 195 I CB 1.405 39.440 38.000 0.060 0.000 1.368 195 I HN 0.725 nan 8.210 nan 0.000 0.466 196 G N 5.689 114.540 108.800 0.086 0.000 2.461 196 G HA2 0.700 4.660 3.960 0.000 0.000 0.329 196 G HA3 0.700 4.660 3.960 0.000 0.000 0.329 196 G C -1.000 173.961 174.900 0.102 0.000 1.170 196 G CA -0.323 44.831 45.100 0.090 0.000 0.935 196 G HN 0.417 nan 8.290 nan 0.000 0.492 197 V N -0.424 119.548 119.914 0.097 0.000 3.159 197 V HA 0.675 4.795 4.120 0.000 0.000 0.308 197 V C -0.668 175.497 176.094 0.119 0.000 1.190 197 V CA -1.135 61.238 62.300 0.122 0.000 1.037 197 V CB 2.339 34.227 31.823 0.107 0.000 1.060 197 V HN 0.750 nan 8.190 nan 0.000 0.437 198 K N 1.109 121.619 120.400 0.184 0.000 2.498 198 K HA 0.769 5.089 4.320 0.000 0.000 0.254 198 K C -1.709 175.064 176.600 0.290 0.000 0.933 198 K CA -0.741 55.687 56.287 0.235 0.000 0.806 198 K CB 2.844 35.655 32.500 0.518 0.000 1.301 198 K HN 0.767 nan 8.250 nan 0.000 0.432 199 V N -1.191 118.816 119.914 0.154 0.000 2.509 199 V HA 0.489 4.609 4.120 0.000 0.000 0.289 199 V C -1.060 175.162 176.094 0.214 0.000 1.026 199 V CA -0.823 61.609 62.300 0.220 0.000 0.872 199 V CB 0.832 32.702 31.823 0.079 0.000 1.017 199 V HN 0.735 nan 8.190 nan 0.000 0.436 200 W N 5.115 126.499 121.300 0.140 0.000 2.358 200 W HA 0.623 5.283 4.660 0.000 0.000 0.307 200 W C -0.301 176.280 176.519 0.104 0.000 1.203 200 W CA -0.612 56.820 57.345 0.145 0.000 1.279 200 W CB 1.712 31.210 29.460 0.064 0.000 1.264 200 W HN 0.546 nan 8.180 nan 0.000 0.474 201 I N 3.854 124.587 120.570 0.273 0.000 2.437 201 I HA 0.275 4.445 4.170 0.000 0.000 0.298 201 I C -0.485 175.823 176.117 0.317 0.000 0.984 201 I CA -0.937 60.499 61.300 0.227 0.000 1.214 201 I CB 1.445 39.525 38.000 0.133 0.000 1.365 201 I HN 0.115 nan 8.210 nan 0.000 0.469 202 F N 6.123 126.125 119.950 0.086 0.000 2.361 202 F HA 0.420 4.947 4.527 0.000 0.000 0.364 202 F C 0.509 176.334 175.800 0.041 0.000 1.117 202 F CA -0.872 57.168 58.000 0.067 0.000 1.071 202 F CB 0.621 39.654 39.000 0.055 0.000 1.188 202 F HN 0.335 nan 8.300 nan 0.000 0.464 203 K N 2.844 123.134 120.400 -0.183 0.000 3.045 203 K HA 0.456 4.776 4.320 0.000 0.000 0.355 203 K C 0.723 176.793 176.600 -0.883 0.000 1.033 203 K CA 0.720 56.791 56.287 -0.360 0.000 1.253 203 K CB -0.608 31.779 32.500 -0.188 0.000 1.198 203 K HN 0.740 nan 8.250 nan 0.000 0.487 204 G N -0.863 107.545 108.800 -0.654 0.000 2.932 204 G HA2 0.222 4.182 3.960 0.000 0.000 0.283 204 G HA3 0.222 4.182 3.960 0.000 0.000 0.283 204 G C -0.344 174.301 174.900 -0.425 0.000 1.336 204 G CA -0.451 44.256 45.100 -0.655 0.000 1.056 204 G HN 0.470 nan 8.290 nan 0.000 0.522 205 E N -0.804 119.319 120.200 -0.129 0.000 2.409 205 E HA -0.054 4.296 4.350 0.000 0.000 0.198 205 E C 0.835 177.439 176.600 0.007 0.000 1.024 205 E CA -0.048 56.391 56.400 0.064 0.000 0.861 205 E CB 0.233 29.991 29.700 0.098 0.000 0.788 205 E HN 0.320 nan 8.360 nan 0.000 0.521 206 I N 1.723 122.260 120.570 -0.055 0.000 2.752 206 I HA 0.031 4.201 4.170 0.000 0.000 0.286 206 I C -0.082 176.017 176.117 -0.029 0.000 1.180 206 I CA 0.377 61.652 61.300 -0.043 0.000 1.404 206 I CB -0.192 37.770 38.000 -0.063 0.000 1.389 206 I HN 0.027 nan 8.210 nan 0.000 0.549 207 L N 0.000 121.216 121.223 -0.012 0.000 2.949 207 L HA 0.000 4.340 4.340 0.000 0.000 0.249 207 L CA 0.000 nan 54.840 nan 0.000 0.813 207 L CB 0.000 nan 42.059 nan 0.000 0.961 207 L HN 0.000 nan 8.230 nan 0.000 0.502