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 3mt6_1_a DATA FIRST_RESID 3 DATA SEQUENCE VPMVIXXXXX XXXSFDIYSR LLKERVIFLT GQVEDHMANL IVAQMLFLEA DATA SEQUENCE ENPEKDIYLY INSPGGVITA GMSIYDTMQF IKPDVSTICM GQAASMGAFL DATA SEQUENCE LTAGAKGKRF CLPNSRVMIH QPLGGYQGQA TDIEIHAREI LKVKGRMNEL DATA SEQUENCE MALHTGQSLE QIERDTERDR FLSAPEAVEY GLVDSILTHR N 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.072 176.094 -0.036 0.000 1.182 3 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 3 V CB 0.000 31.831 31.823 0.014 0.000 1.184 4 P HA 0.662 nan 4.420 nan 0.000 0.276 4 P C -0.864 176.416 177.300 -0.033 0.000 1.252 4 P CA -0.629 62.443 63.100 -0.048 0.000 0.802 4 P CB 0.417 32.079 31.700 -0.064 0.000 1.035 5 M N 0.978 120.570 119.600 -0.012 0.000 2.472 5 M HA 0.544 5.017 4.480 -0.012 0.000 0.331 5 M C -0.233 176.071 176.300 0.006 0.000 1.170 5 M CA -0.882 54.423 55.300 0.010 0.000 1.009 5 M CB 1.660 34.267 32.600 0.011 0.000 1.672 5 M HN 0.311 nan 8.290 nan 0.000 0.453 6 V N 0.137 120.067 119.914 0.026 0.000 3.188 6 V HA 0.732 4.845 4.120 -0.012 0.000 0.305 6 V C -0.943 175.148 176.094 -0.005 0.000 1.232 6 V CA -0.861 61.448 62.300 0.015 0.000 1.043 6 V CB 2.475 34.315 31.823 0.029 0.000 1.068 6 V HN 0.850 nan 8.190 nan 0.000 0.439 17 F N 2.233 122.182 119.950 -0.002 0.000 2.611 17 F HA 0.456 4.976 4.527 -0.011 0.000 0.324 17 F C 0.332 176.126 175.800 -0.010 0.000 1.061 17 F CA -1.455 56.545 58.000 0.000 0.000 0.954 17 F CB 0.995 40.000 39.000 0.009 0.000 1.301 17 F HN 0.709 nan 8.300 nan 0.000 0.482 18 D N 0.497 121.027 120.400 0.217 0.000 2.360 18 D HA 0.033 4.666 4.640 -0.012 0.000 0.242 18 D C 1.304 177.627 176.300 0.039 0.000 1.184 18 D CA -0.267 53.784 54.000 0.084 0.000 0.930 18 D CB 1.396 42.236 40.800 0.065 0.000 1.161 18 D HN 0.490 nan 8.370 nan 0.000 0.447 19 I N 0.679 121.194 120.570 -0.091 0.000 2.264 19 I HA -0.301 3.862 4.170 -0.012 0.000 0.248 19 I C 1.686 177.693 176.117 -0.183 0.000 1.111 19 I CA 1.354 62.546 61.300 -0.180 0.000 1.382 19 I CB -0.359 37.429 38.000 -0.352 0.000 1.060 19 I HN 0.390 nan 8.210 nan 0.000 0.418 20 Y N 0.004 120.270 120.300 -0.056 0.000 2.263 20 Y HA -0.122 4.421 4.550 -0.011 0.000 0.292 20 Y C 2.815 178.678 175.900 -0.062 0.000 1.130 20 Y CA 1.391 59.455 58.100 -0.060 0.000 1.179 20 Y CB -1.073 37.324 38.460 -0.104 0.000 0.998 20 Y HN 0.113 nan 8.280 nan 0.000 0.532 21 S N -0.365 115.334 115.700 -0.001 0.000 2.383 21 S HA -0.186 4.277 4.470 -0.012 0.000 0.227 21 S C 2.083 176.468 174.600 -0.359 0.000 1.026 21 S CA 1.248 59.279 58.200 -0.282 0.000 0.981 21 S CB -0.205 62.698 63.200 -0.495 0.000 0.818 21 S HN 0.265 nan 8.310 nan 0.000 0.472 22 R N 1.270 121.717 120.500 -0.088 0.000 2.081 22 R HA 0.054 4.387 4.340 -0.012 0.000 0.235 22 R C 1.821 178.164 176.300 0.072 0.000 1.131 22 R CA 1.265 57.429 56.100 0.107 0.000 0.960 22 R CB -0.874 29.537 30.300 0.185 0.000 0.856 22 R HN 0.273 nan 8.270 nan 0.000 0.436 23 L N 0.125 121.397 121.223 0.082 0.000 2.141 23 L HA -0.026 4.307 4.340 -0.012 0.000 0.209 23 L C 2.000 178.920 176.870 0.082 0.000 1.094 23 L CA 0.994 55.904 54.840 0.115 0.000 0.763 23 L CB -0.708 41.495 42.059 0.240 0.000 0.908 23 L HN 0.241 nan 8.230 nan 0.000 0.437 24 L N -0.122 121.136 121.223 0.059 0.000 2.083 24 L HA -0.213 4.120 4.340 -0.012 0.000 0.209 24 L C 2.448 179.350 176.870 0.054 0.000 1.083 24 L CA 1.736 56.600 54.840 0.039 0.000 0.752 24 L CB -0.735 41.315 42.059 -0.015 0.000 0.899 24 L HN 0.252 nan 8.230 nan 0.000 0.433 25 K N -0.634 119.785 120.400 0.030 0.000 2.280 25 K HA -0.141 4.172 4.320 -0.012 0.000 0.202 25 K C 0.827 177.485 176.600 0.097 0.000 1.047 25 K CA 1.186 57.527 56.287 0.091 0.000 0.942 25 K CB 0.100 32.681 32.500 0.135 0.000 0.739 25 K HN 0.371 nan 8.250 nan 0.000 0.457 26 E N 0.669 120.918 120.200 0.081 0.000 2.419 26 E HA 0.043 4.386 4.350 -0.012 0.000 0.190 26 E C -0.425 176.233 176.600 0.096 0.000 1.040 26 E CA -0.032 56.415 56.400 0.078 0.000 0.900 26 E CB 0.316 30.052 29.700 0.059 0.000 1.054 26 E HN 0.241 nan 8.360 nan 0.000 0.462 27 R N -0.815 119.737 120.500 0.086 0.000 3.776 27 R HA -0.115 4.218 4.340 -0.012 0.000 0.312 27 R C -0.482 175.865 176.300 0.078 0.000 1.181 27 R CA 0.341 56.491 56.100 0.083 0.000 0.836 27 R CB -2.394 27.954 30.300 0.081 0.000 1.324 27 R HN -0.074 nan 8.270 nan 0.000 0.501 28 V N 2.162 122.073 119.914 -0.004 0.000 2.370 28 V HA 0.475 4.588 4.120 -0.012 0.000 0.283 28 V C 0.592 176.574 176.094 -0.187 0.000 1.023 28 V CA -0.398 61.774 62.300 -0.214 0.000 0.857 28 V CB 1.697 33.285 31.823 -0.392 0.000 0.985 28 V HN 0.141 nan 8.190 nan 0.000 0.443 29 I N 4.700 125.118 120.570 -0.254 0.000 2.441 29 I HA 0.488 4.651 4.170 -0.012 0.000 0.295 29 I C -0.842 175.146 176.117 -0.215 0.000 0.994 29 I CA -0.422 60.812 61.300 -0.110 0.000 1.144 29 I CB 1.929 39.905 38.000 -0.040 0.000 1.314 29 I HN 0.383 nan 8.210 nan 0.000 0.445 30 F N 5.751 125.667 119.950 -0.056 0.000 2.420 30 F HA 0.445 4.965 4.527 -0.012 0.000 0.342 30 F C -0.042 175.745 175.800 -0.021 0.000 1.113 30 F CA -0.468 57.523 58.000 -0.014 0.000 1.059 30 F CB 1.356 40.313 39.000 -0.071 0.000 1.128 30 F HN 0.242 nan 8.300 nan 0.000 0.475 31 L N 3.987 125.312 121.223 0.170 0.000 2.301 31 L HA 0.524 4.857 4.340 -0.012 0.000 0.278 31 L C -0.857 176.094 176.870 0.135 0.000 1.022 31 L CA 0.181 55.092 54.840 0.118 0.000 0.854 31 L CB 0.525 42.639 42.059 0.091 0.000 1.226 31 L HN 0.583 nan 8.230 nan 0.000 0.429 32 T N 3.515 118.129 114.554 0.101 0.000 2.861 32 T HA 0.712 5.055 4.350 -0.012 0.000 0.287 32 T C 0.281 175.013 174.700 0.055 0.000 1.003 32 T CA 0.385 62.539 62.100 0.091 0.000 0.977 32 T CB 1.759 70.664 68.868 0.062 0.000 0.996 32 T HN 0.996 nan 8.240 nan 0.000 0.448 33 G N 2.947 111.782 108.800 0.058 0.000 2.547 33 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.271 33 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.271 33 G C -0.171 174.756 174.900 0.044 0.000 1.209 33 G CA -0.026 45.101 45.100 0.045 0.000 0.959 33 G HN 0.817 nan 8.290 nan 0.000 0.563 34 Q N -0.107 119.716 119.800 0.038 0.000 2.297 34 Q HA 0.507 4.840 4.340 -0.012 0.000 0.267 34 Q C 0.341 176.367 176.000 0.043 0.000 1.006 34 Q CA -0.096 55.730 55.803 0.039 0.000 0.896 34 Q CB 1.110 29.868 28.738 0.034 0.000 1.186 34 Q HN 0.808 nan 8.270 nan 0.000 0.392 35 V N 5.672 125.614 119.914 0.045 0.000 2.439 35 V HA 0.249 4.362 4.120 -0.012 0.000 0.271 35 V C -0.148 175.974 176.094 0.046 0.000 1.040 35 V CA 0.191 62.520 62.300 0.048 0.000 1.002 35 V CB 0.012 31.866 31.823 0.051 0.000 1.000 35 V HN 0.939 nan 8.190 nan 0.000 0.477 36 E N 2.262 122.492 120.200 0.051 0.000 2.447 36 E HA 0.387 4.730 4.350 -0.012 0.000 0.279 36 E C -0.035 176.596 176.600 0.052 0.000 1.053 36 E CA -0.781 55.653 56.400 0.056 0.000 0.840 36 E CB 0.420 30.163 29.700 0.072 0.000 1.409 36 E HN 0.138 nan 8.360 nan 0.000 0.461 37 D N -0.254 120.167 120.400 0.036 0.000 2.133 37 D HA -0.188 4.445 4.640 -0.012 0.000 0.192 37 D C 1.303 177.542 176.300 -0.101 0.000 1.001 37 D CA 2.139 56.105 54.000 -0.055 0.000 0.844 37 D CB -0.287 40.433 40.800 -0.133 0.000 0.944 37 D HN 0.543 nan 8.370 nan 0.000 0.447 38 H N -0.521 118.552 119.070 0.005 0.000 2.333 38 H HA -0.014 4.536 4.556 -0.011 0.000 0.302 38 H C 2.101 177.428 175.328 -0.002 0.000 1.075 38 H CA 1.596 57.644 56.048 0.000 0.000 1.348 38 H CB -0.249 29.511 29.762 -0.002 0.000 1.393 38 H HN 0.193 nan 8.280 nan 0.000 0.509 39 M N -0.203 119.468 119.600 0.119 0.000 2.213 39 M HA 0.090 4.563 4.480 -0.012 0.000 0.263 39 M C 2.268 178.591 176.300 0.039 0.000 1.062 39 M CA 1.859 57.195 55.300 0.060 0.000 1.105 39 M CB -0.282 32.346 32.600 0.047 0.000 1.385 39 M HN 0.144 nan 8.290 nan 0.000 0.417 40 A N 0.672 123.513 122.820 0.035 0.000 1.872 40 A HA -0.049 4.264 4.320 -0.012 0.000 0.214 40 A C 2.041 179.631 177.584 0.010 0.000 1.187 40 A CA 1.731 53.784 52.037 0.026 0.000 0.614 40 A CB -0.915 18.100 19.000 0.025 0.000 0.826 40 A HN 0.566 nan 8.150 nan 0.000 0.442 41 N N -0.310 118.383 118.700 -0.012 0.000 2.223 41 N HA -0.112 4.622 4.740 -0.012 0.000 0.185 41 N C 1.450 176.956 175.510 -0.007 0.000 1.016 41 N CA 1.016 54.052 53.050 -0.023 0.000 0.863 41 N CB -0.413 38.037 38.487 -0.061 0.000 0.983 41 N HN 0.377 nan 8.380 nan 0.000 0.429 42 L N 0.632 121.859 121.223 0.005 0.000 2.093 42 L HA 0.054 4.387 4.340 -0.012 0.000 0.208 42 L C 1.755 178.629 176.870 0.006 0.000 1.085 42 L CA 1.253 56.095 54.840 0.004 0.000 0.755 42 L CB -0.384 41.680 42.059 0.008 0.000 0.904 42 L HN 0.146 nan 8.230 nan 0.000 0.435 43 I N -1.972 118.606 120.570 0.014 0.000 2.315 43 I HA -0.243 3.920 4.170 -0.012 0.000 0.248 43 I C 2.279 178.410 176.117 0.023 0.000 1.117 43 I CA 0.763 62.075 61.300 0.020 0.000 1.404 43 I CB -0.229 37.788 38.000 0.029 0.000 1.071 43 I HN 0.038 nan 8.210 nan 0.000 0.419 44 V N 1.046 120.971 119.914 0.018 0.000 2.295 44 V HA -0.320 3.793 4.120 -0.012 0.000 0.246 44 V C 2.732 178.840 176.094 0.023 0.000 1.049 44 V CA 2.075 64.384 62.300 0.015 0.000 1.024 44 V CB -0.989 30.834 31.823 0.000 0.000 0.648 44 V HN 0.502 nan 8.190 nan 0.000 0.447 45 A N -0.981 121.850 122.820 0.019 0.000 1.908 45 A HA -0.313 4.000 4.320 -0.012 0.000 0.218 45 A C 2.170 179.797 177.584 0.071 0.000 1.181 45 A CA 2.113 54.169 52.037 0.032 0.000 0.627 45 A CB -0.510 18.493 19.000 0.006 0.000 0.818 45 A HN 0.635 nan 8.150 nan 0.000 0.445 46 Q N -1.121 118.712 119.800 0.055 0.000 2.084 46 Q HA -0.128 4.205 4.340 -0.012 0.000 0.202 46 Q C 2.235 178.315 176.000 0.133 0.000 0.978 46 Q CA 1.737 57.596 55.803 0.093 0.000 0.844 46 Q CB -0.253 28.513 28.738 0.047 0.000 0.898 46 Q HN 0.730 nan 8.270 nan 0.000 0.426 47 M N 0.080 119.726 119.600 0.076 0.000 2.132 47 M HA -0.172 4.301 4.480 -0.012 0.000 0.263 47 M C 2.108 178.448 176.300 0.067 0.000 1.065 47 M CA 1.349 56.682 55.300 0.055 0.000 1.122 47 M CB -0.222 32.397 32.600 0.032 0.000 1.365 47 M HN 0.225 nan 8.290 nan 0.000 0.411 48 L N -0.978 120.293 121.223 0.080 0.000 2.046 48 L HA -0.218 4.115 4.340 -0.012 0.000 0.208 48 L C 2.527 179.456 176.870 0.098 0.000 1.077 48 L CA 1.267 56.155 54.840 0.080 0.000 0.747 48 L CB -0.752 41.345 42.059 0.063 0.000 0.896 48 L HN 0.235 nan 8.230 nan 0.000 0.432 49 F N 0.910 120.860 119.950 0.001 0.000 2.075 49 F HA -0.227 4.292 4.527 -0.012 0.000 0.297 49 F C 2.255 178.056 175.800 0.000 0.000 1.113 49 F CA 1.550 59.550 58.000 0.000 0.000 1.218 49 F CB -0.299 38.698 39.000 -0.006 0.000 0.984 49 F HN -0.144 nan 8.300 nan 0.000 0.472 50 L N 0.222 121.418 121.223 -0.044 0.000 2.042 50 L HA -0.243 4.090 4.340 -0.012 0.000 0.210 50 L C 2.567 179.333 176.870 -0.174 0.000 1.076 50 L CA 2.038 56.787 54.840 -0.151 0.000 0.749 50 L CB -0.939 41.117 42.059 -0.004 0.000 0.893 50 L HN 0.321 nan 8.230 nan 0.000 0.432 51 E N 0.464 120.606 120.200 -0.096 0.000 2.077 51 E HA -0.249 4.094 4.350 -0.012 0.000 0.193 51 E C 2.217 178.755 176.600 -0.105 0.000 0.989 51 E CA 1.241 57.596 56.400 -0.074 0.000 0.800 51 E CB 0.001 29.696 29.700 -0.010 0.000 0.746 51 E HN 0.450 nan 8.360 nan 0.000 0.452 52 A N 1.011 123.752 122.820 -0.132 0.000 1.933 52 A HA -0.235 4.078 4.320 -0.012 0.000 0.218 52 A C 2.047 179.511 177.584 -0.200 0.000 1.175 52 A CA 1.692 53.647 52.037 -0.137 0.000 0.628 52 A CB -0.551 18.379 19.000 -0.118 0.000 0.814 52 A HN 0.420 nan 8.150 nan 0.000 0.444 53 E N -0.986 119.007 120.200 -0.345 0.000 2.047 53 E HA -0.141 4.202 4.350 -0.012 0.000 0.191 53 E C -0.052 176.444 176.600 -0.172 0.000 0.987 53 E CA 0.888 57.096 56.400 -0.321 0.000 0.799 53 E CB 0.104 29.512 29.700 -0.486 0.000 0.752 53 E HN 0.483 nan 8.360 nan 0.000 0.449 54 N N -1.215 117.396 118.700 -0.149 0.000 2.629 54 N HA 0.120 4.853 4.740 -0.012 0.000 0.277 54 N C -2.599 172.861 175.510 -0.083 0.000 1.188 54 N CA -1.336 51.658 53.050 -0.093 0.000 0.835 54 N CB 1.635 40.079 38.487 -0.071 0.000 1.420 54 N HN -0.196 nan 8.380 nan 0.000 0.542 55 P HA 0.015 nan 4.420 nan 0.000 0.230 55 P C 0.613 177.874 177.300 -0.065 0.000 1.158 55 P CA 0.881 63.942 63.100 -0.065 0.000 0.769 55 P CB 0.583 32.249 31.700 -0.057 0.000 0.807 56 E N -0.603 119.562 120.200 -0.058 0.000 2.372 56 E HA 0.059 4.402 4.350 -0.012 0.000 0.201 56 E C 0.306 176.874 176.600 -0.053 0.000 0.938 56 E CA 0.002 56.371 56.400 -0.052 0.000 0.944 56 E CB 0.220 29.896 29.700 -0.040 0.000 0.937 56 E HN 0.073 nan 8.360 nan 0.000 0.495 57 K N 1.907 122.275 120.400 -0.054 0.000 2.185 57 K HA 0.112 4.425 4.320 -0.012 0.000 0.271 57 K C -0.641 175.901 176.600 -0.098 0.000 1.013 57 K CA -0.617 55.639 56.287 -0.052 0.000 0.943 57 K CB 0.796 33.279 32.500 -0.028 0.000 0.998 57 K HN 0.045 nan 8.250 nan 0.000 0.468 58 D N 1.669 121.990 120.400 -0.131 0.000 2.423 58 D HA 0.092 4.725 4.640 -0.012 0.000 0.238 58 D C 0.048 176.096 176.300 -0.421 0.000 1.142 58 D CA 0.370 54.194 54.000 -0.293 0.000 0.884 58 D CB 0.525 41.092 40.800 -0.388 0.000 1.199 58 D HN 0.252 nan 8.370 nan 0.000 0.438 59 I N 1.309 121.599 120.570 -0.467 0.000 2.603 59 I HA 0.258 4.421 4.170 -0.012 0.000 0.300 59 I C -0.804 174.979 176.117 -0.557 0.000 1.017 59 I CA -0.886 60.181 61.300 -0.390 0.000 1.098 59 I CB 1.204 39.099 38.000 -0.175 0.000 1.279 59 I HN 0.180 nan 8.210 nan 0.000 0.437 60 Y N 5.606 125.862 120.300 -0.072 0.000 2.341 60 Y HA 0.513 5.056 4.550 -0.011 0.000 0.338 60 Y C -0.523 175.272 175.900 -0.173 0.000 0.965 60 Y CA -0.822 57.232 58.100 -0.077 0.000 1.108 60 Y CB 1.599 39.996 38.460 -0.104 0.000 1.180 60 Y HN 0.289 nan 8.280 nan 0.000 0.458 61 L N 5.020 126.305 121.223 0.103 0.000 2.295 61 L HA 0.473 4.806 4.340 -0.012 0.000 0.281 61 L C -1.698 175.302 176.870 0.217 0.000 1.018 61 L CA -0.869 54.001 54.840 0.049 0.000 0.841 61 L CB -0.066 42.020 42.059 0.045 0.000 1.218 61 L HN 0.396 nan 8.230 nan 0.000 0.424 62 Y N 6.024 126.217 120.300 -0.178 0.000 2.404 62 Y HA 0.403 4.946 4.550 -0.012 0.000 0.344 62 Y C 0.247 176.112 175.900 -0.058 0.000 0.995 62 Y CA -1.059 56.924 58.100 -0.195 0.000 1.201 62 Y CB 0.611 38.752 38.460 -0.531 0.000 1.151 62 Y HN 0.398 nan 8.280 nan 0.000 0.517 63 I N 4.332 124.991 120.570 0.148 0.000 2.355 63 I HA 0.235 4.398 4.170 -0.012 0.000 0.288 63 I C -0.100 176.085 176.117 0.113 0.000 0.999 63 I CA -0.496 60.876 61.300 0.121 0.000 1.163 63 I CB 1.142 39.196 38.000 0.090 0.000 1.316 63 I HN 0.442 nan 8.210 nan 0.000 0.454 64 N N 4.785 123.563 118.700 0.131 0.000 2.648 64 N HA 0.341 5.074 4.740 -0.012 0.000 0.261 64 N C -1.577 173.988 175.510 0.092 0.000 1.138 64 N CA -0.122 52.994 53.050 0.110 0.000 0.804 64 N CB 1.399 39.966 38.487 0.133 0.000 1.237 64 N HN 0.548 nan 8.380 nan 0.000 0.532 65 S N 2.811 118.555 115.700 0.073 0.000 2.533 65 S HA 0.564 5.027 4.470 -0.012 0.000 0.271 65 S C -2.479 172.149 174.600 0.047 0.000 1.143 65 S CA -1.059 57.178 58.200 0.062 0.000 0.891 65 S CB 1.626 64.864 63.200 0.064 0.000 1.105 65 S HN 0.309 nan 8.310 nan 0.000 0.468 66 P HA 0.292 nan 4.420 nan 0.000 0.249 66 P C 0.897 178.207 177.300 0.016 0.000 1.229 66 P CA 1.002 64.121 63.100 0.032 0.000 0.788 66 P CB -0.295 31.430 31.700 0.042 0.000 1.072 67 G N -1.132 107.684 108.800 0.025 0.000 2.472 67 G HA2 0.265 4.218 3.960 -0.012 0.000 0.205 67 G HA3 0.265 4.218 3.960 -0.012 0.000 0.205 67 G C -0.156 174.766 174.900 0.037 0.000 1.270 67 G CA -0.258 44.857 45.100 0.025 0.000 0.974 67 G HN 0.617 nan 8.290 nan 0.000 0.542 68 G N -2.784 106.039 108.800 0.039 0.000 2.491 68 G HA2 0.510 4.463 3.960 -0.012 0.000 0.183 68 G HA3 0.510 4.463 3.960 -0.012 0.000 0.183 68 G C -0.512 174.407 174.900 0.030 0.000 1.221 68 G CA 0.635 45.758 45.100 0.039 0.000 0.996 68 G HN 1.880 nan 8.290 nan 0.000 0.474 69 V N 2.437 122.368 119.914 0.027 0.000 2.529 69 V HA 0.173 4.286 4.120 -0.012 0.000 0.292 69 V C 1.904 177.999 176.094 0.002 0.000 1.028 69 V CA 0.278 62.588 62.300 0.017 0.000 1.074 69 V CB 0.734 32.570 31.823 0.022 0.000 0.958 69 V HN 0.571 nan 8.190 nan 0.000 0.481 70 I N 3.885 124.443 120.570 -0.020 0.000 2.179 70 I HA -0.206 3.957 4.170 -0.012 0.000 0.242 70 I C 2.633 178.722 176.117 -0.047 0.000 1.088 70 I CA 1.925 63.188 61.300 -0.061 0.000 1.357 70 I CB -0.514 37.430 38.000 -0.094 0.000 1.051 70 I HN 0.910 nan 8.210 nan 0.000 0.409 71 T N -0.298 114.240 114.554 -0.026 0.000 2.759 71 T HA -0.148 4.195 4.350 -0.012 0.000 0.269 71 T C 2.005 176.708 174.700 0.005 0.000 1.042 71 T CA 1.114 63.207 62.100 -0.013 0.000 1.140 71 T CB -0.568 68.295 68.868 -0.008 0.000 0.864 71 T HN 0.362 nan 8.240 nan 0.000 0.455 72 A N 1.978 124.803 122.820 0.008 0.000 1.877 72 A HA 0.236 4.549 4.320 -0.012 0.000 0.216 72 A C 2.785 180.394 177.584 0.041 0.000 1.186 72 A CA 1.703 53.751 52.037 0.018 0.000 0.620 72 A CB -1.641 17.370 19.000 0.020 0.000 0.822 72 A HN 0.621 nan 8.150 nan 0.000 0.443 73 G N -1.041 107.786 108.800 0.046 0.000 2.422 73 G HA2 -0.187 3.766 3.960 -0.012 0.000 0.218 73 G HA3 -0.187 3.766 3.960 -0.012 0.000 0.218 73 G C 1.397 176.381 174.900 0.140 0.000 1.146 73 G CA 1.269 46.422 45.100 0.089 0.000 0.769 73 G HN 0.347 nan 8.290 nan 0.000 0.547 74 M N 1.981 121.637 119.600 0.093 0.000 2.394 74 M HA -0.006 4.467 4.480 -0.012 0.000 0.264 74 M C 2.813 179.217 176.300 0.174 0.000 1.073 74 M CA 1.245 56.635 55.300 0.149 0.000 1.111 74 M CB -0.821 31.810 32.600 0.052 0.000 1.401 74 M HN 0.427 nan 8.290 nan 0.000 0.448 75 S N 0.412 116.174 115.700 0.103 0.000 2.383 75 S HA -0.061 4.402 4.470 -0.012 0.000 0.227 75 S C 1.973 176.626 174.600 0.087 0.000 1.026 75 S CA 0.829 59.073 58.200 0.073 0.000 0.981 75 S CB -0.710 62.507 63.200 0.029 0.000 0.818 75 S HN 0.476 nan 8.310 nan 0.000 0.472 76 I N 0.235 120.870 120.570 0.108 0.000 2.202 76 I HA -0.114 4.049 4.170 -0.012 0.000 0.242 76 I C 2.554 178.749 176.117 0.130 0.000 1.091 76 I CA 1.783 63.145 61.300 0.102 0.000 1.368 76 I CB -0.603 37.461 38.000 0.105 0.000 1.058 76 I HN 0.283 nan 8.210 nan 0.000 0.410 77 Y N 2.197 122.552 120.300 0.091 0.000 2.081 77 Y HA -0.367 4.176 4.550 -0.011 0.000 0.280 77 Y C 2.251 178.206 175.900 0.093 0.000 1.163 77 Y CA 2.092 60.254 58.100 0.103 0.000 1.135 77 Y CB -0.365 38.231 38.460 0.227 0.000 0.970 77 Y HN 0.183 nan 8.280 nan 0.000 0.498 78 D N -0.878 119.635 120.400 0.188 0.000 2.144 78 D HA -0.149 4.484 4.640 -0.012 0.000 0.199 78 D C 2.146 178.467 176.300 0.035 0.000 0.984 78 D CA 1.899 55.956 54.000 0.095 0.000 0.834 78 D CB -0.422 40.472 40.800 0.157 0.000 0.955 78 D HN 0.421 nan 8.370 nan 0.000 0.465 79 T N 0.609 115.182 114.554 0.031 0.000 2.777 79 T HA -0.102 4.241 4.350 -0.012 0.000 0.266 79 T C 2.143 176.868 174.700 0.041 0.000 1.040 79 T CA 0.860 62.984 62.100 0.042 0.000 1.141 79 T CB -0.120 68.759 68.868 0.018 0.000 0.868 79 T HN 0.149 nan 8.240 nan 0.000 0.444 80 M N 0.886 120.460 119.600 -0.043 0.000 2.108 80 M HA -0.141 4.332 4.480 -0.012 0.000 0.261 80 M C 2.519 178.746 176.300 -0.122 0.000 1.066 80 M CA 1.408 56.651 55.300 -0.096 0.000 1.107 80 M CB -0.328 32.176 32.600 -0.159 0.000 1.356 80 M HN 0.102 nan 8.290 nan 0.000 0.406 81 Q N -0.829 118.854 119.800 -0.194 0.000 2.245 81 Q HA -0.047 4.286 4.340 -0.012 0.000 0.201 81 Q C 1.858 177.835 176.000 -0.038 0.000 0.955 81 Q CA 1.262 56.970 55.803 -0.158 0.000 0.870 81 Q CB -0.604 27.987 28.738 -0.244 0.000 0.945 81 Q HN 0.550 nan 8.270 nan 0.000 0.461 82 F N 2.233 122.124 119.950 -0.098 0.000 2.128 82 F HA -0.002 4.518 4.527 -0.013 0.000 0.295 82 F C 1.209 176.976 175.800 -0.055 0.000 1.100 82 F CA 0.086 58.051 58.000 -0.058 0.000 1.260 82 F CB 0.039 39.016 39.000 -0.038 0.000 1.009 82 F HN -0.011 nan 8.300 nan 0.000 0.476 83 I N -0.008 120.628 120.570 0.110 0.000 2.892 83 I HA -0.001 4.162 4.170 -0.012 0.000 0.287 83 I C 1.459 177.496 176.117 -0.133 0.000 1.205 83 I CA -0.273 61.033 61.300 0.010 0.000 1.409 83 I CB 0.679 38.727 38.000 0.081 0.000 1.367 83 I HN 0.165 nan 8.210 nan 0.000 0.597 84 K N 3.373 123.689 120.400 -0.141 0.000 2.062 84 K HA 0.122 4.435 4.320 -0.012 0.000 0.205 84 K C -1.483 175.055 176.600 -0.103 0.000 1.051 84 K CA 0.281 56.486 56.287 -0.137 0.000 0.941 84 K CB -0.966 31.461 32.500 -0.121 0.000 0.719 84 K HN 0.583 nan 8.250 nan 0.000 0.440 85 P HA -0.002 nan 4.420 nan 0.000 0.268 85 P C -1.156 176.083 177.300 -0.103 0.000 1.205 85 P CA 0.089 63.132 63.100 -0.095 0.000 0.771 85 P CB 0.481 32.122 31.700 -0.098 0.000 0.858 86 D N 1.216 121.551 120.400 -0.108 0.000 2.455 86 D HA 0.061 4.694 4.640 -0.012 0.000 0.241 86 D C -0.188 176.024 176.300 -0.146 0.000 1.138 86 D CA 0.347 54.282 54.000 -0.109 0.000 0.877 86 D CB 0.390 41.134 40.800 -0.093 0.000 1.187 86 D HN -0.038 nan 8.370 nan 0.000 0.451 87 V N 2.489 122.330 119.914 -0.121 0.000 2.318 87 V HA 0.131 4.244 4.120 -0.012 0.000 0.271 87 V C 0.541 176.584 176.094 -0.084 0.000 1.030 87 V CA -0.588 61.637 62.300 -0.126 0.000 0.844 87 V CB 1.222 32.990 31.823 -0.091 0.000 1.015 87 V HN 0.462 nan 8.190 nan 0.000 0.460 88 S N 4.595 120.238 115.700 -0.094 0.000 2.499 88 S HA 0.491 4.955 4.470 -0.012 0.000 0.275 88 S C 0.308 175.030 174.600 0.203 0.000 1.257 88 S CA -0.397 57.859 58.200 0.093 0.000 1.050 88 S CB 0.555 63.904 63.200 0.248 0.000 0.937 88 S HN 0.941 nan 8.310 nan 0.000 0.490 89 T N 3.389 118.055 114.554 0.187 0.000 2.855 89 T HA 0.698 5.041 4.350 -0.012 0.000 0.281 89 T C -0.318 174.534 174.700 0.253 0.000 1.007 89 T CA -0.799 61.411 62.100 0.183 0.000 1.009 89 T CB 0.684 69.593 68.868 0.069 0.000 0.983 89 T HN 0.537 nan 8.240 nan 0.000 0.455 90 I N 1.954 122.653 120.570 0.214 0.000 2.466 90 I HA 0.347 4.510 4.170 -0.012 0.000 0.289 90 I C -0.214 175.925 176.117 0.037 0.000 1.026 90 I CA -0.997 60.368 61.300 0.108 0.000 1.078 90 I CB 1.929 39.837 38.000 -0.153 0.000 1.249 90 I HN 0.803 nan 8.210 nan 0.000 0.429 91 C N 9.260 128.586 119.300 0.044 0.000 2.265 91 C HA 0.659 5.112 4.460 -0.012 0.000 0.332 91 C C 0.236 175.230 174.990 0.007 0.000 1.248 91 C CA -0.534 58.504 59.018 0.034 0.000 1.727 91 C CB -0.594 27.174 27.740 0.046 0.000 2.348 91 C HN 0.773 nan 8.230 nan 0.000 0.519 92 M N 6.360 125.967 119.600 0.011 0.000 2.253 92 M HA 0.643 5.116 4.480 -0.012 0.000 0.314 92 M C 0.649 176.976 176.300 0.045 0.000 1.019 92 M CA 0.384 55.690 55.300 0.011 0.000 0.932 92 M CB 1.490 34.087 32.600 -0.006 0.000 1.606 92 M HN 0.965 nan 8.290 nan 0.000 0.430 93 G N 3.129 111.953 108.800 0.040 0.000 5.356 93 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.309 93 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.309 93 G C -0.259 174.672 174.900 0.051 0.000 1.451 93 G CA 0.720 45.849 45.100 0.047 0.000 0.978 93 G HN 1.228 nan 8.290 nan 0.000 0.771 94 Q N -0.777 119.057 119.800 0.058 0.000 2.435 94 Q HA 0.729 5.062 4.340 -0.012 0.000 0.282 94 Q C -1.082 174.951 176.000 0.055 0.000 1.020 94 Q CA -0.386 55.453 55.803 0.061 0.000 0.820 94 Q CB 1.956 30.737 28.738 0.072 0.000 1.436 94 Q HN 1.976 nan 8.270 nan 0.000 0.395 95 A N 1.081 123.928 122.820 0.045 0.000 2.522 95 A HA 0.814 5.127 4.320 -0.012 0.000 0.285 95 A C -1.095 176.489 177.584 0.000 0.000 1.198 95 A CA -0.050 52.006 52.037 0.032 0.000 0.742 95 A CB 1.015 20.035 19.000 0.034 0.000 1.176 95 A HN 0.894 nan 8.150 nan 0.000 0.444 96 A N 1.919 124.728 122.820 -0.018 0.000 2.337 96 A HA 0.881 5.194 4.320 -0.012 0.000 0.329 96 A C 0.875 178.383 177.584 -0.128 0.000 1.146 96 A CA 0.367 52.347 52.037 -0.096 0.000 0.800 96 A CB 0.424 19.371 19.000 -0.089 0.000 1.220 96 A HN 2.053 nan 8.150 nan 0.000 0.472 97 S N 0.090 115.635 115.700 -0.257 0.000 4.114 97 S HA -0.347 4.116 4.470 -0.012 0.000 0.618 97 S C 1.483 176.056 174.600 -0.046 0.000 1.937 97 S CA 1.854 59.895 58.200 -0.264 0.000 4.228 97 S CB -1.316 61.725 63.200 -0.265 0.000 0.216 97 S HN 1.780 nan 8.310 nan 0.000 0.528 98 M N 3.066 122.665 119.600 -0.002 0.000 2.267 98 M HA 0.067 4.540 4.480 -0.012 0.000 0.263 98 M C 1.885 178.261 176.300 0.126 0.000 1.063 98 M CA 2.572 57.914 55.300 0.071 0.000 1.090 98 M CB -1.337 31.285 32.600 0.037 0.000 1.392 98 M HN 0.611 nan 8.290 nan 0.000 0.422 99 G N -0.780 108.060 108.800 0.067 0.000 2.418 99 G HA2 -0.099 3.854 3.960 -0.012 0.000 0.217 99 G HA3 -0.099 3.854 3.960 -0.012 0.000 0.217 99 G C 1.544 176.483 174.900 0.064 0.000 1.158 99 G CA 0.945 46.084 45.100 0.066 0.000 0.771 99 G HN 0.666 nan 8.290 nan 0.000 0.545 100 A N 0.141 122.987 122.820 0.044 0.000 1.969 100 A HA 0.145 4.458 4.320 -0.012 0.000 0.218 100 A C 2.133 179.756 177.584 0.066 0.000 1.169 100 A CA 1.385 53.441 52.037 0.032 0.000 0.635 100 A CB -0.474 18.518 19.000 -0.013 0.000 0.810 100 A HN 0.378 nan 8.150 nan 0.000 0.445 101 F N 0.624 120.552 119.950 -0.036 0.000 2.102 101 F HA -0.109 4.411 4.527 -0.011 0.000 0.298 101 F C 1.839 177.626 175.800 -0.021 0.000 1.105 101 F CA 1.696 59.675 58.000 -0.036 0.000 1.239 101 F CB -0.206 38.764 39.000 -0.050 0.000 0.991 101 F HN 0.131 nan 8.300 nan 0.000 0.474 102 L N -0.450 120.815 121.223 0.070 0.000 2.141 102 L HA -0.161 4.172 4.340 -0.012 0.000 0.209 102 L C 2.343 179.167 176.870 -0.076 0.000 1.094 102 L CA 0.547 55.386 54.840 -0.002 0.000 0.763 102 L CB -0.738 41.388 42.059 0.112 0.000 0.908 102 L HN 0.280 nan 8.230 nan 0.000 0.437 103 L N -0.456 120.742 121.223 -0.042 0.000 2.017 103 L HA -0.216 4.117 4.340 -0.012 0.000 0.208 103 L C 2.461 179.272 176.870 -0.098 0.000 1.073 103 L CA 2.215 57.033 54.840 -0.036 0.000 0.745 103 L CB -0.823 41.236 42.059 -0.000 0.000 0.894 103 L HN 0.090 nan 8.230 nan 0.000 0.432 104 T N -1.194 113.267 114.554 -0.154 0.000 3.085 104 T HA 0.048 4.391 4.350 -0.012 0.000 0.263 104 T C 1.572 176.062 174.700 -0.350 0.000 1.127 104 T CA 0.805 62.800 62.100 -0.175 0.000 1.103 104 T CB -0.253 68.546 68.868 -0.116 0.000 0.921 104 T HN 0.511 nan 8.240 nan 0.000 0.510 105 A N 0.365 122.881 122.820 -0.508 0.000 2.238 105 A HA 0.494 4.807 4.320 -0.012 0.000 0.208 105 A C 1.396 178.775 177.584 -0.341 0.000 1.177 105 A CA 0.334 51.937 52.037 -0.724 0.000 0.804 105 A CB -0.674 18.042 19.000 -0.473 0.000 0.823 105 A HN 0.542 nan 8.150 nan 0.000 0.482 106 G N -0.788 107.897 108.800 -0.192 0.000 2.699 106 G HA2 0.441 4.394 3.960 -0.012 0.000 0.246 106 G HA3 0.441 4.394 3.960 -0.012 0.000 0.246 106 G C 0.433 175.294 174.900 -0.065 0.000 1.219 106 G CA 0.050 45.089 45.100 -0.102 0.000 0.866 106 G HN 0.846 nan 8.290 nan 0.000 0.572 107 A N 0.511 123.298 122.820 -0.055 0.000 2.546 107 A HA 0.288 4.601 4.320 -0.012 0.000 0.243 107 A C 0.886 178.442 177.584 -0.046 0.000 1.063 107 A CA 0.051 52.063 52.037 -0.042 0.000 0.757 107 A CB 0.074 19.044 19.000 -0.050 0.000 0.991 107 A HN 0.691 nan 8.150 nan 0.000 0.503 108 K N 1.526 121.909 120.400 -0.028 0.000 2.484 108 K HA 0.296 4.609 4.320 -0.012 0.000 0.280 108 K C 1.314 177.875 176.600 -0.066 0.000 1.013 108 K CA 1.269 57.531 56.287 -0.042 0.000 1.029 108 K CB -0.025 32.459 32.500 -0.026 0.000 0.902 108 K HN 1.490 nan 8.250 nan 0.000 0.481 109 G N 3.616 112.353 108.800 -0.106 0.000 2.234 109 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.235 109 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.235 109 G C 0.319 175.093 174.900 -0.210 0.000 0.997 109 G CA 0.333 45.361 45.100 -0.120 0.000 0.623 109 G HN 0.653 nan 8.290 nan 0.000 0.514 110 K N 0.247 120.514 120.400 -0.222 0.000 2.646 110 K HA 0.296 4.609 4.320 -0.012 0.000 0.206 110 K C 0.420 176.798 176.600 -0.369 0.000 1.069 110 K CA -0.379 55.769 56.287 -0.231 0.000 1.067 110 K CB 0.804 33.330 32.500 0.044 0.000 0.807 110 K HN 0.252 nan 8.250 nan 0.000 0.482 111 R N 0.659 120.835 120.500 -0.540 0.000 2.338 111 R HA 0.435 4.768 4.340 -0.012 0.000 0.317 111 R C -0.901 175.060 176.300 -0.564 0.000 0.968 111 R CA -0.415 55.473 56.100 -0.354 0.000 0.849 111 R CB 0.752 30.944 30.300 -0.180 0.000 1.128 111 R HN -0.092 nan 8.270 nan 0.000 0.448 112 F N 0.683 120.644 119.950 0.018 0.000 2.577 112 F HA 0.478 4.998 4.527 -0.011 0.000 0.318 112 F C -0.107 175.688 175.800 -0.008 0.000 1.065 112 F CA -0.849 57.153 58.000 0.004 0.000 0.929 112 F CB 1.718 40.712 39.000 -0.009 0.000 1.237 112 F HN 0.339 nan 8.300 nan 0.000 0.468 113 C N 2.807 122.219 119.300 0.187 0.000 2.456 113 C HA 0.632 5.085 4.460 -0.012 0.000 0.325 113 C C 0.056 175.095 174.990 0.082 0.000 1.217 113 C CA -1.013 58.066 59.018 0.103 0.000 1.687 113 C CB 1.125 28.907 27.740 0.071 0.000 2.270 113 C HN 0.607 nan 8.230 nan 0.000 0.499 114 L N 4.285 125.529 121.223 0.034 0.000 2.452 114 L HA 0.211 4.544 4.340 -0.012 0.000 0.267 114 L C -1.261 175.623 176.870 0.024 0.000 1.188 114 L CA -1.055 53.790 54.840 0.009 0.000 0.821 114 L CB 0.643 42.690 42.059 -0.019 0.000 1.102 114 L HN 0.457 nan 8.230 nan 0.000 0.470 115 P HA -0.144 nan 4.420 nan 0.000 0.216 115 P C 0.291 177.605 177.300 0.024 0.000 1.153 115 P CA 1.557 64.672 63.100 0.026 0.000 0.858 115 P CB 0.154 31.868 31.700 0.022 0.000 0.789 116 N N -1.905 116.807 118.700 0.019 0.000 2.214 116 N HA 0.049 4.782 4.740 -0.012 0.000 0.214 116 N C -0.137 175.385 175.510 0.021 0.000 1.132 116 N CA -0.170 52.890 53.050 0.017 0.000 0.856 116 N CB 0.047 38.541 38.487 0.012 0.000 1.020 116 N HN 0.108 nan 8.380 nan 0.000 0.509 117 S N 1.048 116.764 115.700 0.026 0.000 2.593 117 S HA 0.351 4.814 4.470 -0.012 0.000 0.269 117 S C 0.272 174.898 174.600 0.043 0.000 1.334 117 S CA -0.698 57.523 58.200 0.034 0.000 1.015 117 S CB 1.001 64.221 63.200 0.033 0.000 0.912 117 S HN 0.395 nan 8.310 nan 0.000 0.541 118 R N -0.555 119.979 120.500 0.057 0.000 2.795 118 R HA 0.822 5.155 4.340 -0.012 0.000 0.275 118 R C -1.866 174.489 176.300 0.091 0.000 0.981 118 R CA -1.085 55.063 56.100 0.081 0.000 0.917 118 R CB 1.410 31.769 30.300 0.099 0.000 1.202 118 R HN 0.445 nan 8.270 nan 0.000 0.469 119 V N 2.410 122.378 119.914 0.089 0.000 2.769 119 V HA 0.567 4.680 4.120 -0.012 0.000 0.312 119 V C -0.437 175.650 176.094 -0.012 0.000 1.061 119 V CA -0.880 61.439 62.300 0.032 0.000 0.931 119 V CB 1.893 33.717 31.823 0.001 0.000 1.010 119 V HN 0.808 nan 8.190 nan 0.000 0.433 120 M N 5.543 125.061 119.600 -0.136 0.000 2.386 120 M HA 0.682 5.155 4.480 -0.012 0.000 0.293 120 M C -1.594 174.502 176.300 -0.339 0.000 1.120 120 M CA -0.600 54.476 55.300 -0.373 0.000 0.909 120 M CB 1.981 34.214 32.600 -0.611 0.000 1.661 120 M HN 0.805 nan 8.290 nan 0.000 0.452 121 I N 1.316 121.687 120.570 -0.332 0.000 2.740 121 I HA 0.757 4.920 4.170 -0.012 0.000 0.303 121 I C -1.089 174.923 176.117 -0.176 0.000 1.044 121 I CA -0.447 60.708 61.300 -0.242 0.000 1.064 121 I CB 2.311 40.234 38.000 -0.128 0.000 1.249 121 I HN 0.932 nan 8.210 nan 0.000 0.433 122 H N 2.121 121.135 119.070 -0.095 0.000 2.863 122 H HA 0.377 4.926 4.556 -0.012 0.000 0.274 122 H C -1.827 173.467 175.328 -0.057 0.000 1.457 122 H CA -1.186 54.812 56.048 -0.083 0.000 1.151 122 H CB 1.164 30.865 29.762 -0.102 0.000 1.844 122 H HN 0.789 nan 8.280 nan 0.000 0.562 123 Q N 0.321 120.178 119.800 0.094 0.000 2.199 123 Q HA 0.539 4.873 4.340 -0.012 0.000 0.232 123 Q C -2.727 173.212 176.000 -0.102 0.000 0.969 123 Q CA -1.981 53.820 55.803 -0.004 0.000 0.925 123 Q CB 1.026 29.739 28.738 -0.043 0.000 1.198 123 Q HN 0.297 nan 8.270 nan 0.000 0.494 124 P HA 0.046 nan 4.420 nan 0.000 0.268 124 P C -1.135 176.089 177.300 -0.128 0.000 1.205 124 P CA 0.211 63.262 63.100 -0.081 0.000 0.771 124 P CB 0.405 32.068 31.700 -0.062 0.000 0.858 125 L N 2.015 123.168 121.223 -0.116 0.000 2.325 125 L HA 0.845 5.178 4.340 -0.012 0.000 0.278 125 L C 0.966 177.810 176.870 -0.043 0.000 1.023 125 L CA 0.007 54.786 54.840 -0.102 0.000 0.811 125 L CB 1.907 43.897 42.059 -0.115 0.000 1.249 125 L HN 0.545 nan 8.230 nan 0.000 0.431 126 G N 0.335 109.118 108.800 -0.027 0.000 2.650 126 G HA2 0.757 4.710 3.960 -0.012 0.000 0.310 126 G HA3 0.757 4.710 3.960 -0.012 0.000 0.310 126 G C -1.282 173.626 174.900 0.012 0.000 1.270 126 G CA -0.186 44.916 45.100 0.003 0.000 0.810 126 G HN 0.883 nan 8.290 nan 0.000 0.493 127 G N -1.879 106.945 108.800 0.039 0.000 2.405 127 G HA2 0.578 4.531 3.960 -0.012 0.000 0.303 127 G HA3 0.578 4.531 3.960 -0.012 0.000 0.303 127 G C -2.291 172.659 174.900 0.084 0.000 1.644 127 G CA -0.335 44.790 45.100 0.043 0.000 0.899 127 G HN 1.437 nan 8.290 nan 0.000 0.667 128 Y N 0.570 120.824 120.300 -0.076 0.000 2.562 128 Y HA 0.751 5.298 4.550 -0.006 0.000 0.345 128 Y C -0.786 175.056 175.900 -0.097 0.000 1.045 128 Y CA -0.746 57.271 58.100 -0.138 0.000 1.028 128 Y CB 2.236 40.566 38.460 -0.217 0.000 1.297 128 Y HN 0.587 nan 8.280 nan 0.000 0.463 129 Q N 3.073 122.358 119.800 -0.858 0.000 2.323 129 Q HA 0.691 5.024 4.340 -0.012 0.000 0.271 129 Q C -0.717 174.845 176.000 -0.731 0.000 1.048 129 Q CA -0.524 54.956 55.803 -0.539 0.000 0.792 129 Q CB 2.609 31.145 28.738 -0.336 0.000 1.280 129 Q HN 1.071 nan 8.270 nan 0.000 0.441 130 G N 1.289 109.947 108.800 -0.236 0.000 2.398 130 G HA2 -0.032 3.921 3.960 -0.012 0.000 0.251 130 G HA3 -0.032 3.921 3.960 -0.012 0.000 0.251 130 G C -1.436 173.519 174.900 0.092 0.000 1.277 130 G CA -0.919 44.150 45.100 -0.052 0.000 0.927 130 G HN 0.451 nan 8.290 nan 0.000 0.477 131 Q N 0.077 119.959 119.800 0.136 0.000 2.392 131 Q HA 0.456 4.789 4.340 -0.012 0.000 0.262 131 Q C 1.682 177.750 176.000 0.115 0.000 1.003 131 Q CA 0.185 56.048 55.803 0.100 0.000 0.888 131 Q CB 1.485 30.273 28.738 0.082 0.000 1.260 131 Q HN 0.927 nan 8.270 nan 0.000 0.435 132 A N 2.383 125.246 122.820 0.071 0.000 1.927 132 A HA -0.236 4.077 4.320 -0.012 0.000 0.220 132 A C 2.030 179.644 177.584 0.050 0.000 1.185 132 A CA 2.419 54.491 52.037 0.058 0.000 0.639 132 A CB -0.816 18.205 19.000 0.036 0.000 0.820 132 A HN 0.854 nan 8.150 nan 0.000 0.451 133 T N 0.104 114.684 114.554 0.044 0.000 2.720 133 T HA -0.133 4.210 4.350 -0.012 0.000 0.268 133 T C 1.459 176.169 174.700 0.017 0.000 1.037 133 T CA 1.581 63.696 62.100 0.025 0.000 1.144 133 T CB -0.390 68.492 68.868 0.023 0.000 0.864 133 T HN 0.515 nan 8.240 nan 0.000 0.444 134 D N 0.694 121.122 120.400 0.048 0.000 2.183 134 D HA 0.084 4.717 4.640 -0.012 0.000 0.203 134 D C 2.104 178.336 176.300 -0.114 0.000 0.969 134 D CA 0.479 54.478 54.000 -0.001 0.000 0.842 134 D CB -0.243 40.624 40.800 0.112 0.000 0.957 134 D HN 0.365 nan 8.370 nan 0.000 0.484 135 I N 1.175 121.764 120.570 0.031 0.000 2.208 135 I HA -0.219 3.944 4.170 -0.012 0.000 0.245 135 I C 2.513 178.631 176.117 0.003 0.000 1.097 135 I CA 1.006 62.341 61.300 0.058 0.000 1.363 135 I CB -0.113 37.968 38.000 0.134 0.000 1.051 135 I HN -0.046 nan 8.210 nan 0.000 0.413 136 E N 1.652 121.850 120.200 -0.003 0.000 2.051 136 E HA -0.209 4.134 4.350 -0.012 0.000 0.192 136 E C 2.250 178.818 176.600 -0.053 0.000 0.991 136 E CA 1.501 57.890 56.400 -0.018 0.000 0.799 136 E CB -0.152 29.540 29.700 -0.015 0.000 0.748 136 E HN 0.485 nan 8.360 nan 0.000 0.449 137 I N 0.722 121.241 120.570 -0.086 0.000 2.151 137 I HA -0.311 3.852 4.170 -0.012 0.000 0.243 137 I C 2.576 178.551 176.117 -0.237 0.000 1.080 137 I CA 1.426 62.626 61.300 -0.166 0.000 1.339 137 I CB -0.438 37.434 38.000 -0.212 0.000 1.039 137 I HN 0.215 nan 8.210 nan 0.000 0.409 138 H N 0.071 118.992 119.070 -0.249 0.000 2.436 138 H HA 0.049 4.601 4.556 -0.007 0.000 0.294 138 H C 2.322 177.579 175.328 -0.118 0.000 1.048 138 H CA 1.182 57.095 56.048 -0.224 0.000 1.353 138 H CB 0.112 29.642 29.762 -0.387 0.000 1.414 138 H HN 0.370 nan 8.280 nan 0.000 0.536 139 A N 1.420 124.248 122.820 0.012 0.000 1.873 139 A HA -0.178 4.135 4.320 -0.012 0.000 0.215 139 A C 2.438 180.009 177.584 -0.022 0.000 1.186 139 A CA 1.400 53.440 52.037 0.005 0.000 0.616 139 A CB -0.493 18.511 19.000 0.007 0.000 0.823 139 A HN 0.267 nan 8.150 nan 0.000 0.442 140 R N -0.344 120.131 120.500 -0.043 0.000 2.091 140 R HA -0.222 4.111 4.340 -0.012 0.000 0.238 140 R C 2.144 178.408 176.300 -0.060 0.000 1.136 140 R CA 1.995 58.064 56.100 -0.051 0.000 0.959 140 R CB -0.226 30.037 30.300 -0.062 0.000 0.856 140 R HN 0.552 nan 8.270 nan 0.000 0.437 141 E N 0.711 120.860 120.200 -0.085 0.000 2.047 141 E HA -0.177 4.166 4.350 -0.012 0.000 0.191 141 E C 1.803 178.371 176.600 -0.054 0.000 0.987 141 E CA 1.489 57.837 56.400 -0.087 0.000 0.799 141 E CB -0.316 29.302 29.700 -0.137 0.000 0.752 141 E HN 0.488 nan 8.360 nan 0.000 0.449 142 I N -0.075 120.475 120.570 -0.034 0.000 2.493 142 I HA -0.193 3.970 4.170 -0.012 0.000 0.254 142 I C 1.755 177.853 176.117 -0.033 0.000 1.160 142 I CA 0.720 62.005 61.300 -0.026 0.000 1.445 142 I CB 0.081 38.076 38.000 -0.007 0.000 1.086 142 I HN 0.202 nan 8.210 nan 0.000 0.433 143 L N 0.337 121.541 121.223 -0.031 0.000 2.109 143 L HA -0.189 4.144 4.340 -0.012 0.000 0.207 143 L C 2.481 179.331 176.870 -0.033 0.000 1.086 143 L CA 1.211 56.033 54.840 -0.029 0.000 0.760 143 L CB -0.514 41.531 42.059 -0.025 0.000 0.910 143 L HN 0.122 nan 8.230 nan 0.000 0.437 144 K N -0.301 120.076 120.400 -0.038 0.000 2.057 144 K HA -0.133 4.180 4.320 -0.012 0.000 0.207 144 K C 2.059 178.633 176.600 -0.044 0.000 1.049 144 K CA 1.191 57.455 56.287 -0.038 0.000 0.931 144 K CB -0.251 32.224 32.500 -0.042 0.000 0.714 144 K HN 0.070 nan 8.250 nan 0.000 0.440 145 V N 2.048 121.931 119.914 -0.051 0.000 2.287 145 V HA -0.312 3.802 4.120 -0.012 0.000 0.248 145 V C 2.390 178.439 176.094 -0.075 0.000 1.053 145 V CA 1.887 64.146 62.300 -0.068 0.000 1.027 145 V CB -0.462 31.320 31.823 -0.068 0.000 0.646 145 V HN 0.362 nan 8.190 nan 0.000 0.447 146 K N 0.201 120.566 120.400 -0.058 0.000 2.074 146 K HA -0.197 4.116 4.320 -0.012 0.000 0.209 146 K C 2.161 178.738 176.600 -0.038 0.000 1.048 146 K CA 1.884 58.142 56.287 -0.050 0.000 0.926 146 K CB -0.688 31.791 32.500 -0.036 0.000 0.713 146 K HN 0.501 nan 8.250 nan 0.000 0.444 147 G N 1.027 109.808 108.800 -0.031 0.000 2.421 147 G HA2 -0.305 3.648 3.960 -0.012 0.000 0.216 147 G HA3 -0.305 3.648 3.960 -0.012 0.000 0.216 147 G C 1.593 176.483 174.900 -0.017 0.000 1.171 147 G CA 1.012 46.101 45.100 -0.018 0.000 0.775 147 G HN 0.274 nan 8.290 nan 0.000 0.543 148 R N 0.046 120.526 120.500 -0.033 0.000 2.073 148 R HA 0.030 4.363 4.340 -0.012 0.000 0.234 148 R C 2.566 178.842 176.300 -0.040 0.000 1.134 148 R CA 1.405 57.485 56.100 -0.032 0.000 0.952 148 R CB -0.548 29.722 30.300 -0.049 0.000 0.850 148 R HN 0.260 nan 8.270 nan 0.000 0.433 149 M N 0.818 120.359 119.600 -0.099 0.000 2.159 149 M HA -0.097 4.377 4.480 -0.012 0.000 0.263 149 M C 1.563 177.877 176.300 0.022 0.000 1.063 149 M CA 1.467 56.679 55.300 -0.147 0.000 1.110 149 M CB -1.259 31.183 32.600 -0.264 0.000 1.374 149 M HN 0.143 nan 8.290 nan 0.000 0.411 150 N N 0.636 119.348 118.700 0.021 0.000 2.142 150 N HA -0.120 4.613 4.740 -0.012 0.000 0.186 150 N C 1.662 177.218 175.510 0.076 0.000 1.023 150 N CA 1.107 54.193 53.050 0.059 0.000 0.852 150 N CB -0.259 38.250 38.487 0.036 0.000 0.998 150 N HN 0.492 nan 8.380 nan 0.000 0.424 151 E N 0.612 120.845 120.200 0.055 0.000 2.058 151 E HA -0.126 4.218 4.350 -0.012 0.000 0.194 151 E C 1.980 178.634 176.600 0.089 0.000 0.997 151 E CA 0.807 57.239 56.400 0.054 0.000 0.801 151 E CB -0.162 29.560 29.700 0.037 0.000 0.746 151 E HN 0.303 nan 8.360 nan 0.000 0.450 152 L N 0.213 121.521 121.223 0.142 0.000 2.141 152 L HA -0.150 4.183 4.340 -0.012 0.000 0.209 152 L C 2.555 179.606 176.870 0.300 0.000 1.094 152 L CA 0.458 55.441 54.840 0.237 0.000 0.763 152 L CB -0.264 41.977 42.059 0.304 0.000 0.908 152 L HN 0.230 nan 8.230 nan 0.000 0.437 153 M N -0.335 119.437 119.600 0.287 0.000 2.117 153 M HA -0.151 4.322 4.480 -0.012 0.000 0.262 153 M C 2.614 179.005 176.300 0.151 0.000 1.065 153 M CA 1.924 57.367 55.300 0.238 0.000 1.114 153 M CB -1.134 31.608 32.600 0.237 0.000 1.361 153 M HN 0.293 nan 8.290 nan 0.000 0.408 154 A N 0.244 123.126 122.820 0.103 0.000 1.883 154 A HA -0.187 4.126 4.320 -0.012 0.000 0.217 154 A C 2.214 179.805 177.584 0.011 0.000 1.186 154 A CA 1.566 53.627 52.037 0.041 0.000 0.624 154 A CB -1.010 18.006 19.000 0.026 0.000 0.822 154 A HN 0.438 nan 8.150 nan 0.000 0.444 155 L N -0.908 120.317 121.223 0.005 0.000 2.012 155 L HA -0.196 4.137 4.340 -0.012 0.000 0.210 155 L C 2.326 179.109 176.870 -0.145 0.000 1.073 155 L CA 2.304 57.090 54.840 -0.090 0.000 0.748 155 L CB -0.660 41.314 42.059 -0.141 0.000 0.891 155 L HN 0.530 nan 8.230 nan 0.000 0.431 156 H N -1.484 117.587 119.070 0.002 0.000 2.482 156 H HA 0.032 4.580 4.556 -0.012 0.000 0.286 156 H C 2.032 177.340 175.328 -0.032 0.000 1.017 156 H CA 1.697 57.732 56.048 -0.022 0.000 1.322 156 H CB -0.097 29.637 29.762 -0.048 0.000 1.426 156 H HN 0.549 nan 8.280 nan 0.000 0.546 157 T N -3.355 111.245 114.554 0.076 0.000 3.035 157 T HA 0.190 4.533 4.350 -0.012 0.000 0.259 157 T C 1.859 176.520 174.700 -0.066 0.000 1.078 157 T CA 0.964 63.067 62.100 0.005 0.000 1.132 157 T CB 0.213 69.071 68.868 -0.015 0.000 0.900 157 T HN 0.432 nan 8.240 nan 0.000 0.480 158 G N 0.918 109.680 108.800 -0.063 0.000 2.175 158 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.244 158 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.244 158 G C 0.060 174.897 174.900 -0.105 0.000 0.982 158 G CA -0.037 45.016 45.100 -0.079 0.000 0.641 158 G HN 0.633 nan 8.290 nan 0.000 0.527 159 Q N 1.113 120.825 119.800 -0.147 0.000 2.417 159 Q HA 0.474 4.807 4.340 -0.012 0.000 0.241 159 Q C 1.083 177.035 176.000 -0.080 0.000 1.008 159 Q CA 0.571 56.274 55.803 -0.167 0.000 0.901 159 Q CB 1.171 29.744 28.738 -0.275 0.000 1.259 159 Q HN 0.850 nan 8.270 nan 0.000 0.489 160 S N 0.292 115.955 115.700 -0.060 0.000 2.585 160 S HA 0.052 4.515 4.470 -0.012 0.000 0.273 160 S C 1.097 175.692 174.600 -0.007 0.000 1.339 160 S CA -0.670 57.513 58.200 -0.028 0.000 1.028 160 S CB 0.592 63.780 63.200 -0.021 0.000 0.906 160 S HN 0.598 nan 8.310 nan 0.000 0.528 161 L N 1.344 122.569 121.223 0.002 0.000 2.042 161 L HA -0.066 4.267 4.340 -0.012 0.000 0.210 161 L C 2.235 179.119 176.870 0.022 0.000 1.076 161 L CA 2.041 56.891 54.840 0.016 0.000 0.749 161 L CB -1.250 40.817 42.059 0.013 0.000 0.893 161 L HN 0.837 nan 8.230 nan 0.000 0.432 162 E N -0.806 119.403 120.200 0.015 0.000 2.077 162 E HA -0.260 4.083 4.350 -0.012 0.000 0.193 162 E C 2.161 178.779 176.600 0.031 0.000 0.989 162 E CA 1.340 57.751 56.400 0.019 0.000 0.800 162 E CB -0.308 29.399 29.700 0.012 0.000 0.746 162 E HN 0.553 nan 8.360 nan 0.000 0.452 163 Q N 0.154 119.972 119.800 0.029 0.000 2.079 163 Q HA -0.094 4.239 4.340 -0.012 0.000 0.200 163 Q C 1.885 177.942 176.000 0.096 0.000 0.974 163 Q CA 1.153 56.986 55.803 0.051 0.000 0.840 163 Q CB -0.134 28.615 28.738 0.019 0.000 0.898 163 Q HN 0.210 nan 8.270 nan 0.000 0.430 164 I N 0.840 121.464 120.570 0.091 0.000 2.163 164 I HA -0.252 3.911 4.170 -0.012 0.000 0.243 164 I C 2.035 178.210 176.117 0.097 0.000 1.085 164 I CA 1.631 63.010 61.300 0.131 0.000 1.347 164 I CB -1.216 36.850 38.000 0.110 0.000 1.044 164 I HN 0.395 nan 8.210 nan 0.000 0.408 165 E N 0.353 120.591 120.200 0.064 0.000 2.058 165 E HA -0.234 4.109 4.350 -0.012 0.000 0.194 165 E C 2.375 179.002 176.600 0.045 0.000 0.997 165 E CA 1.212 57.639 56.400 0.045 0.000 0.801 165 E CB -0.138 29.581 29.700 0.031 0.000 0.746 165 E HN 0.400 nan 8.360 nan 0.000 0.450 166 R N 0.580 121.111 120.500 0.051 0.000 2.083 166 R HA -0.148 4.185 4.340 -0.012 0.000 0.237 166 R C 1.599 177.930 176.300 0.052 0.000 1.137 166 R CA 1.587 57.715 56.100 0.048 0.000 0.951 166 R CB -0.080 30.252 30.300 0.052 0.000 0.851 166 R HN 0.161 nan 8.270 nan 0.000 0.434 167 D N -1.076 119.368 120.400 0.075 0.000 2.347 167 D HA -0.050 4.583 4.640 -0.012 0.000 0.213 167 D C 1.344 177.659 176.300 0.025 0.000 0.985 167 D CA 1.167 55.202 54.000 0.058 0.000 0.879 167 D CB 0.328 41.189 40.800 0.102 0.000 0.919 167 D HN 0.385 nan 8.370 nan 0.000 0.526 168 T N -2.910 111.668 114.554 0.040 0.000 3.044 168 T HA 0.112 4.455 4.350 -0.012 0.000 0.260 168 T C 1.458 176.176 174.700 0.030 0.000 1.019 168 T CA -0.263 61.859 62.100 0.037 0.000 0.921 168 T CB 0.615 69.516 68.868 0.054 0.000 1.053 168 T HN -0.216 nan 8.240 nan 0.000 0.533 169 E N 1.861 122.073 120.200 0.020 0.000 2.118 169 E HA 0.023 4.366 4.350 -0.012 0.000 0.195 169 E C 0.817 177.416 176.600 -0.001 0.000 0.992 169 E CA 1.007 57.411 56.400 0.007 0.000 0.804 169 E CB 0.159 29.864 29.700 0.009 0.000 0.741 169 E HN 0.624 nan 8.360 nan 0.000 0.458 170 R N 0.461 120.965 120.500 0.008 0.000 2.888 170 R HA 0.211 4.545 4.340 -0.012 0.000 0.266 170 R C -0.748 175.559 176.300 0.011 0.000 1.020 170 R CA -0.929 55.176 56.100 0.007 0.000 0.963 170 R CB 0.989 31.296 30.300 0.012 0.000 1.197 170 R HN -0.112 nan 8.270 nan 0.000 0.481 171 D N 1.656 122.063 120.400 0.012 0.000 2.586 171 D HA -0.064 4.569 4.640 -0.012 0.000 0.234 171 D C -0.143 176.078 176.300 -0.133 0.000 1.132 171 D CA 0.925 54.888 54.000 -0.062 0.000 0.860 171 D CB 0.479 41.237 40.800 -0.069 0.000 1.159 171 D HN 0.146 nan 8.370 nan 0.000 0.490 172 R N 2.533 122.881 120.500 -0.253 0.000 2.483 172 R HA 0.359 4.692 4.340 -0.012 0.000 0.303 172 R C -1.656 174.454 176.300 -0.316 0.000 0.987 172 R CA -0.564 55.420 56.100 -0.194 0.000 0.881 172 R CB 0.190 30.406 30.300 -0.140 0.000 1.177 172 R HN 0.130 nan 8.270 nan 0.000 0.451 173 F N 4.591 124.507 119.950 -0.057 0.000 2.379 173 F HA 0.541 5.062 4.527 -0.010 0.000 0.332 173 F C -0.297 175.456 175.800 -0.078 0.000 1.096 173 F CA -0.556 57.409 58.000 -0.059 0.000 1.105 173 F CB 1.148 40.128 39.000 -0.033 0.000 1.189 173 F HN 0.246 nan 8.300 nan 0.000 0.515 174 L N 1.748 123.038 121.223 0.112 0.000 2.436 174 L HA 0.411 4.744 4.340 -0.012 0.000 0.268 174 L C -0.044 176.864 176.870 0.063 0.000 0.974 174 L CA -0.573 54.289 54.840 0.037 0.000 0.826 174 L CB 1.979 44.005 42.059 -0.057 0.000 1.291 174 L HN 0.662 nan 8.230 nan 0.000 0.406 175 S N 1.345 117.075 115.700 0.050 0.000 2.606 175 S HA 0.480 4.943 4.470 -0.012 0.000 0.257 175 S C 1.407 176.032 174.600 0.041 0.000 1.327 175 S CA 0.039 58.265 58.200 0.043 0.000 0.984 175 S CB 0.987 64.206 63.200 0.031 0.000 0.941 175 S HN 0.754 nan 8.310 nan 0.000 0.576 176 A N 1.190 124.034 122.820 0.040 0.000 1.865 176 A HA 0.041 4.354 4.320 -0.012 0.000 0.217 176 A C -0.264 177.347 177.584 0.046 0.000 1.191 176 A CA 1.676 53.740 52.037 0.044 0.000 0.623 176 A CB -2.281 16.745 19.000 0.044 0.000 0.826 176 A HN 0.740 nan 8.150 nan 0.000 0.444 177 P HA -0.129 nan 4.420 nan 0.000 0.217 177 P C 1.090 178.421 177.300 0.052 0.000 1.150 177 P CA 1.464 64.590 63.100 0.044 0.000 0.832 177 P CB -0.098 31.624 31.700 0.037 0.000 0.787 178 E N -0.497 119.733 120.200 0.051 0.000 2.150 178 E HA -0.110 4.233 4.350 -0.012 0.000 0.193 178 E C 2.069 178.720 176.600 0.085 0.000 0.985 178 E CA 1.047 57.484 56.400 0.062 0.000 0.814 178 E CB -0.479 29.245 29.700 0.040 0.000 0.752 178 E HN 0.158 nan 8.360 nan 0.000 0.466 179 A N 0.830 123.690 122.820 0.065 0.000 1.930 179 A HA -0.118 4.195 4.320 -0.012 0.000 0.217 179 A C 2.456 180.100 177.584 0.100 0.000 1.175 179 A CA 0.932 53.017 52.037 0.080 0.000 0.627 179 A CB -0.479 18.551 19.000 0.050 0.000 0.815 179 A HN 0.102 nan 8.150 nan 0.000 0.443 180 V N 0.248 120.205 119.914 0.071 0.000 2.295 180 V HA -0.211 3.902 4.120 -0.012 0.000 0.246 180 V C 2.521 178.653 176.094 0.063 0.000 1.049 180 V CA 2.056 64.387 62.300 0.052 0.000 1.024 180 V CB -0.710 31.137 31.823 0.040 0.000 0.648 180 V HN 0.519 nan 8.190 nan 0.000 0.447 181 E N -0.737 119.511 120.200 0.080 0.000 2.160 181 E HA -0.243 4.100 4.350 -0.012 0.000 0.195 181 E C 2.012 178.675 176.600 0.106 0.000 0.991 181 E CA 1.463 57.911 56.400 0.080 0.000 0.810 181 E CB -0.231 29.520 29.700 0.084 0.000 0.742 181 E HN 0.766 nan 8.360 nan 0.000 0.466 182 Y N 0.208 120.513 120.300 0.010 0.000 2.516 182 Y HA 0.043 4.585 4.550 -0.012 0.000 0.291 182 Y C 1.459 177.364 175.900 0.007 0.000 1.131 182 Y CA 1.271 59.377 58.100 0.011 0.000 1.281 182 Y CB 0.354 38.823 38.460 0.015 0.000 1.013 182 Y HN 0.161 nan 8.280 nan 0.000 0.554 183 G N 0.042 108.880 108.800 0.064 0.000 2.141 183 G HA2 -0.310 3.643 3.960 -0.012 0.000 0.242 183 G HA3 -0.310 3.643 3.960 -0.012 0.000 0.242 183 G C 0.958 175.892 174.900 0.058 0.000 0.982 183 G CA 0.431 45.535 45.100 0.006 0.000 0.662 183 G HN 0.474 nan 8.290 nan 0.000 0.527 184 L N -0.203 121.104 121.223 0.141 0.000 2.095 184 L HA 0.356 4.689 4.340 -0.012 0.000 0.204 184 L C 1.712 178.602 176.870 0.035 0.000 1.080 184 L CA 1.883 56.796 54.840 0.121 0.000 0.759 184 L CB 0.086 42.236 42.059 0.152 0.000 0.914 184 L HN 0.593 nan 8.230 nan 0.000 0.439 185 V N -5.700 114.225 119.914 0.019 0.000 3.155 185 V HA 0.383 4.496 4.120 -0.012 0.000 0.313 185 V C -0.076 175.978 176.094 -0.067 0.000 1.162 185 V CA -0.804 61.471 62.300 -0.041 0.000 1.048 185 V CB 1.546 33.351 31.823 -0.030 0.000 1.092 185 V HN -0.023 nan 8.190 nan 0.000 0.447 186 D N 0.745 121.050 120.400 -0.159 0.000 2.277 186 D HA 0.194 4.827 4.640 -0.012 0.000 0.209 186 D C 0.807 177.041 176.300 -0.109 0.000 0.970 186 D CA 1.576 55.482 54.000 -0.157 0.000 0.874 186 D CB 0.959 41.611 40.800 -0.246 0.000 0.982 186 D HN 0.894 nan 8.370 nan 0.000 0.504 187 S N -0.610 115.026 115.700 -0.107 0.000 2.615 187 S HA 0.442 4.905 4.470 -0.012 0.000 0.268 187 S C -1.147 173.544 174.600 0.151 0.000 1.146 187 S CA -0.945 57.278 58.200 0.038 0.000 0.818 187 S CB 1.140 64.396 63.200 0.093 0.000 1.111 187 S HN -0.016 nan 8.310 nan 0.000 0.465 188 I N 1.466 122.127 120.570 0.151 0.000 2.353 188 I HA 0.328 4.491 4.170 -0.012 0.000 0.293 188 I C -0.488 175.724 176.117 0.158 0.000 0.992 188 I CA -0.789 60.598 61.300 0.146 0.000 1.268 188 I CB 1.147 39.197 38.000 0.084 0.000 1.387 188 I HN 0.508 nan 8.210 nan 0.000 0.478 189 L N 6.857 128.152 121.223 0.120 0.000 2.315 189 L HA 0.307 4.640 4.340 -0.012 0.000 0.283 189 L C 0.280 177.140 176.870 -0.016 0.000 1.089 189 L CA 0.002 54.836 54.840 -0.011 0.000 0.833 189 L CB 0.795 42.749 42.059 -0.176 0.000 1.170 189 L HN 0.723 nan 8.230 nan 0.000 0.442 190 T N -2.302 112.249 114.554 -0.005 0.000 2.907 190 T HA 0.224 4.568 4.350 -0.012 0.000 0.290 190 T C 1.028 175.749 174.700 0.035 0.000 1.066 190 T CA -0.685 61.429 62.100 0.024 0.000 1.012 190 T CB 1.539 70.438 68.868 0.051 0.000 1.184 190 T HN 0.536 nan 8.240 nan 0.000 0.522 191 H N 1.374 120.425 119.070 -0.032 0.000 2.237 191 H HA -0.304 4.245 4.556 -0.012 0.000 0.266 191 H C 1.044 176.350 175.328 -0.036 0.000 1.136 191 H CA 3.075 59.104 56.048 -0.032 0.000 1.236 191 H CB -0.116 29.634 29.762 -0.020 0.000 1.480 191 H HN 0.871 nan 8.280 nan 0.000 0.570 192 R N 1.196 121.776 120.500 0.135 0.000 1.238 192 R HA -0.173 4.160 4.340 -0.012 0.000 0.414 192 R C -1.351 174.981 176.300 0.053 0.000 1.344 192 R CA 0.848 56.983 56.100 0.058 0.000 1.242 192 R CB -0.430 29.863 30.300 -0.013 0.000 3.546 192 R HN 0.532 nan 8.270 nan 0.000 0.491 193 N N 0.000 118.743 118.700 0.071 0.000 1.763 193 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 193 N CA 0.000 53.086 53.050 0.061 0.000 0.885 193 N CB 0.000 38.538 38.487 0.085 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667