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 3p5n_1_B DATA FIRST_RESID 10 DATA SEQUENCE QQNKRLITIS MLSAIAFVLT FIKFPIPFLP PYLTLDFSDV PSLLATFTFG DATA SEQUENCE PVAGIIVALV KNLLNYLFSM GDPVGPFANF LAGASFLLTA YAIYKNKRST DATA SEQUENCE KSLITGLIIA TIVMTIVLSI LNYFVLLPLY GMXXXXXXXX XXXKVIIVSG DATA SEQUENCE IIPFNIIKGI VISIVFILLY RRLANFLKR 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.051 176.000 0.085 0.000 1.003 10 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 10 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 11 Q N 2.242 122.080 119.800 0.064 0.000 2.112 11 Q HA 0.031 4.370 4.340 -0.002 0.000 0.206 11 Q C 1.741 177.761 176.000 0.033 0.000 0.987 11 Q CA 2.158 57.993 55.803 0.053 0.000 0.858 11 Q CB -0.501 28.258 28.738 0.035 0.000 0.905 11 Q HN 0.497 nan 8.270 nan 0.000 0.420 12 N N 0.399 119.116 118.700 0.030 0.000 2.270 12 N HA -0.092 4.647 4.740 -0.002 0.000 0.181 12 N C 1.424 176.946 175.510 0.021 0.000 1.016 12 N CA 1.003 54.063 53.050 0.016 0.000 0.870 12 N CB 0.030 38.527 38.487 0.017 0.000 0.979 12 N HN 0.286 nan 8.380 nan 0.000 0.431 13 K N 1.207 121.638 120.400 0.052 0.000 2.026 13 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 13 K C 2.155 178.804 176.600 0.082 0.000 1.048 13 K CA 0.895 57.229 56.287 0.079 0.000 0.929 13 K CB -0.131 32.436 32.500 0.113 0.000 0.713 13 K HN 0.135 nan 8.250 nan 0.000 0.439 14 R N 1.572 122.125 120.500 0.089 0.000 2.083 14 R HA -0.145 4.194 4.340 -0.002 0.000 0.237 14 R C 2.314 178.430 176.300 -0.307 0.000 1.137 14 R CA 1.430 57.429 56.100 -0.167 0.000 0.951 14 R CB -0.400 29.859 30.300 -0.068 0.000 0.851 14 R HN 0.266 nan 8.270 nan 0.000 0.434 15 L N 0.696 121.834 121.223 -0.141 0.000 2.046 15 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 15 L C 2.232 179.043 176.870 -0.099 0.000 1.077 15 L CA 1.420 56.187 54.840 -0.123 0.000 0.747 15 L CB -0.208 41.813 42.059 -0.063 0.000 0.896 15 L HN 0.282 nan 8.230 nan 0.000 0.432 16 I N 0.157 120.693 120.570 -0.057 0.000 2.127 16 I HA -0.342 3.827 4.170 -0.002 0.000 0.241 16 I C 2.640 178.734 176.117 -0.038 0.000 1.075 16 I CA 2.101 63.384 61.300 -0.030 0.000 1.334 16 I CB -0.903 37.097 38.000 0.001 0.000 1.040 16 I HN 0.489 nan 8.210 nan 0.000 0.405 17 T N -0.332 114.194 114.554 -0.047 0.000 2.821 17 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 17 T C 1.963 176.613 174.700 -0.084 0.000 1.046 17 T CA 0.842 62.926 62.100 -0.028 0.000 1.139 17 T CB -0.537 68.365 68.868 0.057 0.000 0.871 17 T HN 0.153 nan 8.240 nan 0.000 0.454 18 I N 1.893 122.342 120.570 -0.202 0.000 2.151 18 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 18 I C 2.845 178.909 176.117 -0.088 0.000 1.080 18 I CA 1.467 62.658 61.300 -0.182 0.000 1.339 18 I CB -1.031 36.828 38.000 -0.234 0.000 1.039 18 I HN 0.320 nan 8.210 nan 0.000 0.409 19 S N 0.685 116.342 115.700 -0.072 0.000 2.370 19 S HA -0.191 4.278 4.470 -0.002 0.000 0.226 19 S C 1.998 176.593 174.600 -0.009 0.000 1.033 19 S CA 1.462 59.641 58.200 -0.036 0.000 1.011 19 S CB -0.220 62.963 63.200 -0.028 0.000 0.852 19 S HN 0.377 nan 8.310 nan 0.000 0.457 20 M N 0.591 120.190 119.600 -0.002 0.000 2.086 20 M HA -0.092 4.387 4.480 -0.002 0.000 0.261 20 M C 2.103 178.419 176.300 0.027 0.000 1.067 20 M CA 1.434 56.746 55.300 0.019 0.000 1.116 20 M CB -0.812 31.803 32.600 0.026 0.000 1.348 20 M HN 0.239 nan 8.290 nan 0.000 0.407 21 L N -0.268 120.966 121.223 0.019 0.000 2.083 21 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 21 L C 2.628 179.513 176.870 0.024 0.000 1.083 21 L CA 0.995 55.852 54.840 0.029 0.000 0.752 21 L CB -0.436 41.638 42.059 0.025 0.000 0.899 21 L HN 0.258 nan 8.230 nan 0.000 0.433 22 S N -0.370 115.337 115.700 0.010 0.000 2.383 22 S HA -0.105 4.364 4.470 -0.002 0.000 0.227 22 S C 2.176 176.810 174.600 0.056 0.000 1.026 22 S CA 0.983 59.191 58.200 0.014 0.000 0.981 22 S CB -0.230 62.960 63.200 -0.017 0.000 0.818 22 S HN 0.497 nan 8.310 nan 0.000 0.472 23 A N 1.570 124.428 122.820 0.063 0.000 1.858 23 A HA -0.044 4.274 4.320 -0.002 0.000 0.216 23 A C 2.046 179.692 177.584 0.104 0.000 1.190 23 A CA 1.285 53.388 52.037 0.110 0.000 0.617 23 A CB -0.732 18.317 19.000 0.081 0.000 0.827 23 A HN 0.411 nan 8.150 nan 0.000 0.443 24 I N 0.173 120.781 120.570 0.064 0.000 2.208 24 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 24 I C 2.894 179.031 176.117 0.034 0.000 1.097 24 I CA 1.324 62.651 61.300 0.046 0.000 1.363 24 I CB -0.337 37.690 38.000 0.045 0.000 1.051 24 I HN 0.332 nan 8.210 nan 0.000 0.413 25 A N 0.278 123.124 122.820 0.043 0.000 1.858 25 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 25 A C 2.297 179.879 177.584 -0.003 0.000 1.190 25 A CA 1.629 53.680 52.037 0.024 0.000 0.617 25 A CB -1.128 17.886 19.000 0.025 0.000 0.827 25 A HN 0.425 nan 8.150 nan 0.000 0.443 26 F N 1.032 120.890 119.950 -0.153 0.000 2.091 26 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 26 F C 2.269 177.816 175.800 -0.422 0.000 1.103 26 F CA 1.713 59.549 58.000 -0.273 0.000 1.228 26 F CB -0.874 38.014 39.000 -0.186 0.000 0.984 26 F HN 0.032 nan 8.300 nan 0.000 0.477 27 V N 1.199 120.917 119.914 -0.327 0.000 2.219 27 V HA -0.349 3.769 4.120 -0.002 0.000 0.248 27 V C 2.578 178.510 176.094 -0.271 0.000 1.053 27 V CA 2.371 64.497 62.300 -0.290 0.000 1.009 27 V CB -0.904 30.884 31.823 -0.059 0.000 0.636 27 V HN 0.407 nan 8.190 nan 0.000 0.445 28 L N -0.350 120.794 121.223 -0.131 0.000 2.551 28 L HA -0.181 4.158 4.340 -0.002 0.000 0.230 28 L C 2.411 179.198 176.870 -0.138 0.000 1.163 28 L CA 1.326 56.144 54.840 -0.036 0.000 0.826 28 L CB -1.003 41.094 42.059 0.063 0.000 0.943 28 L HN 0.369 nan 8.230 nan 0.000 0.452 29 T N -0.319 113.993 114.554 -0.403 0.000 2.833 29 T HA -0.116 4.233 4.350 -0.002 0.000 0.269 29 T C 1.436 175.910 174.700 -0.378 0.000 1.054 29 T CA 1.497 63.319 62.100 -0.463 0.000 1.135 29 T CB -0.182 68.272 68.868 -0.690 0.000 0.869 29 T HN 0.310 nan 8.240 nan 0.000 0.466 30 F N 0.179 120.099 119.950 -0.050 0.000 2.569 30 F HA 0.367 4.893 4.527 -0.002 0.000 0.295 30 F C 0.952 176.771 175.800 0.033 0.000 1.115 30 F CA -0.129 57.855 58.000 -0.026 0.000 1.450 30 F CB -0.086 38.868 39.000 -0.076 0.000 1.107 30 F HN 0.006 nan 8.300 nan 0.000 0.563 31 I N 3.284 123.972 120.570 0.197 0.000 2.270 31 I HA 0.020 4.189 4.170 -0.002 0.000 0.294 31 I C 0.028 176.290 176.117 0.242 0.000 1.164 31 I CA 0.089 61.533 61.300 0.240 0.000 1.680 31 I CB -0.846 37.308 38.000 0.257 0.000 1.494 31 I HN 0.088 nan 8.210 nan 0.000 0.767 32 K N 4.381 124.886 120.400 0.175 0.000 2.208 32 K HA 0.773 5.092 4.320 -0.002 0.000 0.247 32 K C -0.802 175.874 176.600 0.127 0.000 0.953 32 K CA -0.727 55.544 56.287 -0.027 0.000 0.837 32 K CB 1.897 34.364 32.500 -0.054 0.000 1.131 32 K HN 0.218 nan 8.250 nan 0.000 0.431 33 F N -2.091 117.871 119.950 0.020 0.000 3.361 33 F HA 0.341 4.867 4.527 -0.002 0.000 0.390 33 F C -2.966 172.845 175.800 0.018 0.000 1.251 33 F CA -2.339 55.675 58.000 0.023 0.000 1.260 33 F CB 0.536 39.555 39.000 0.032 0.000 1.847 33 F HN 0.320 nan 8.300 nan 0.000 0.673 34 P HA -0.071 nan 4.420 nan 0.000 0.269 34 P C -0.051 177.294 177.300 0.075 0.000 1.185 34 P CA 0.111 63.222 63.100 0.017 0.000 0.769 34 P CB 0.717 32.427 31.700 0.016 0.000 0.809 35 I N 3.502 124.107 120.570 0.060 0.000 2.365 35 I HA 0.222 4.391 4.170 -0.002 0.000 0.291 35 I C -1.977 174.153 176.117 0.022 0.000 1.004 35 I CA -3.179 58.182 61.300 0.102 0.000 1.311 35 I CB 0.279 38.390 38.000 0.186 0.000 1.401 35 I HN 0.164 nan 8.210 nan 0.000 0.491 36 P HA 0.078 nan 4.420 nan 0.000 0.264 36 P C -0.108 177.022 177.300 -0.284 0.000 1.183 36 P CA 0.308 63.142 63.100 -0.443 0.000 0.763 36 P CB 0.132 31.433 31.700 -0.665 0.000 0.807 37 F N -1.557 118.423 119.950 0.049 0.000 2.705 37 F HA -0.261 4.265 4.527 -0.001 0.000 0.413 37 F C 0.284 176.108 175.800 0.039 0.000 0.588 37 F CA 0.554 58.580 58.000 0.042 0.000 1.187 37 F CB -1.978 37.045 39.000 0.040 0.000 1.737 37 F HN 0.190 nan 8.300 nan 0.000 0.285 38 L N 0.446 121.757 121.223 0.147 0.000 2.333 38 L HA 0.618 4.957 4.340 -0.002 0.000 0.269 38 L C -1.965 174.910 176.870 0.007 0.000 1.010 38 L CA -2.140 52.751 54.840 0.084 0.000 0.818 38 L CB 1.419 43.536 42.059 0.097 0.000 1.306 38 L HN -0.442 nan 8.230 nan 0.000 0.430 39 P HA -0.069 nan 4.420 nan 0.000 0.269 39 P C -2.293 174.934 177.300 -0.120 0.000 1.185 39 P CA -0.340 62.725 63.100 -0.059 0.000 0.769 39 P CB -0.019 31.459 31.700 -0.370 0.000 0.809 40 P HA 0.064 nan 4.420 nan 0.000 0.275 40 P C 0.429 177.803 177.300 0.123 0.000 1.310 40 P CA 0.413 63.556 63.100 0.072 0.000 0.904 40 P CB -0.043 31.719 31.700 0.104 0.000 1.381 41 Y N -0.619 119.617 120.300 -0.107 0.000 2.561 41 Y HA 0.234 4.783 4.550 -0.002 0.000 0.291 41 Y C 0.618 176.397 175.900 -0.202 0.000 1.141 41 Y CA -1.028 57.004 58.100 -0.112 0.000 1.303 41 Y CB -1.811 36.601 38.460 -0.080 0.000 1.015 41 Y HN -0.206 nan 8.280 nan 0.000 0.547 42 L N 2.160 123.075 121.223 -0.514 0.000 2.259 42 L HA 0.335 4.674 4.340 -0.002 0.000 0.288 42 L C 1.119 177.681 176.870 -0.514 0.000 1.051 42 L CA 0.151 54.497 54.840 -0.822 0.000 0.824 42 L CB 1.080 42.270 42.059 -1.449 0.000 1.206 42 L HN 0.207 nan 8.230 nan 0.000 0.429 43 T N 0.468 114.844 114.554 -0.295 0.000 3.046 43 T HA 0.240 4.588 4.350 -0.002 0.000 0.242 43 T C 0.445 175.006 174.700 -0.232 0.000 1.018 43 T CA -0.117 61.879 62.100 -0.173 0.000 1.131 43 T CB 0.224 69.021 68.868 -0.118 0.000 0.904 43 T HN 0.337 nan 8.240 nan 0.000 0.459 44 L N 2.380 123.509 121.223 -0.157 0.000 2.456 44 L HA 0.079 4.418 4.340 -0.002 0.000 0.574 44 L C -1.821 174.612 176.870 -0.728 0.000 1.000 44 L CA 0.391 55.021 54.840 -0.350 0.000 1.269 44 L CB -0.989 40.852 42.059 -0.363 0.000 1.865 44 L HN 0.846 nan 8.230 nan 0.000 0.941 45 D N 3.859 123.903 120.400 -0.593 0.000 2.599 45 D HA 0.451 5.090 4.640 -0.002 0.000 0.252 45 D C -0.022 175.934 176.300 -0.575 0.000 1.232 45 D CA -0.398 53.250 54.000 -0.587 0.000 0.819 45 D CB 0.261 40.907 40.800 -0.258 0.000 1.401 45 D HN 0.216 nan 8.370 nan 0.000 0.429 46 F N 0.430 120.354 119.950 -0.044 0.000 2.701 46 F HA 0.145 4.670 4.527 -0.002 0.000 0.295 46 F C 2.160 177.934 175.800 -0.042 0.000 1.165 46 F CA -0.270 57.712 58.000 -0.031 0.000 1.399 46 F CB -0.219 38.794 39.000 0.022 0.000 0.996 46 F HN 0.339 nan 8.300 nan 0.000 0.513 47 S N -1.459 114.253 115.700 0.021 0.000 2.537 47 S HA -0.152 4.317 4.470 -0.002 0.000 0.240 47 S C 1.283 175.865 174.600 -0.030 0.000 0.981 47 S CA 1.195 59.386 58.200 -0.014 0.000 0.948 47 S CB -0.210 62.947 63.200 -0.071 0.000 0.759 47 S HN 0.388 nan 8.310 nan 0.000 0.531 48 D N 0.564 120.933 120.400 -0.051 0.000 2.388 48 D HA 0.178 4.817 4.640 -0.002 0.000 0.208 48 D C 1.884 178.147 176.300 -0.062 0.000 1.035 48 D CA 0.285 54.223 54.000 -0.104 0.000 0.875 48 D CB 0.236 40.913 40.800 -0.206 0.000 0.984 48 D HN 0.288 nan 8.370 nan 0.000 0.508 49 V N 2.925 122.868 119.914 0.047 0.000 2.287 49 V HA -0.161 3.958 4.120 -0.002 0.000 0.248 49 V C -0.595 175.582 176.094 0.138 0.000 1.053 49 V CA 1.938 64.323 62.300 0.140 0.000 1.027 49 V CB -1.267 30.699 31.823 0.239 0.000 0.646 49 V HN 0.173 nan 8.190 nan 0.000 0.447 50 P HA -0.123 nan 4.420 nan 0.000 0.219 50 P C 1.985 179.304 177.300 0.031 0.000 1.150 50 P CA 1.791 64.944 63.100 0.088 0.000 0.814 50 P CB -0.071 31.669 31.700 0.066 0.000 0.787 51 S N -0.140 115.545 115.700 -0.026 0.000 2.365 51 S HA -0.153 4.316 4.470 -0.002 0.000 0.225 51 S C 2.001 176.503 174.600 -0.164 0.000 1.039 51 S CA 1.154 59.300 58.200 -0.091 0.000 1.033 51 S CB -1.011 62.115 63.200 -0.124 0.000 0.887 51 S HN 0.033 nan 8.310 nan 0.000 0.447 52 L N 0.785 121.877 121.223 -0.219 0.000 2.093 52 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 52 L C 2.441 179.174 176.870 -0.228 0.000 1.085 52 L CA 0.955 55.487 54.840 -0.513 0.000 0.755 52 L CB -0.498 41.012 42.059 -0.914 0.000 0.904 52 L HN 0.363 nan 8.230 nan 0.000 0.435 53 L N -0.439 120.908 121.223 0.206 0.000 2.046 53 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 53 L C 2.913 179.915 176.870 0.221 0.000 1.077 53 L CA 1.145 56.206 54.840 0.368 0.000 0.747 53 L CB -0.896 41.356 42.059 0.322 0.000 0.896 53 L HN 0.238 nan 8.230 nan 0.000 0.432 54 A N 0.266 123.149 122.820 0.105 0.000 1.883 54 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 54 A C 2.501 180.132 177.584 0.078 0.000 1.186 54 A CA 2.623 54.722 52.037 0.103 0.000 0.624 54 A CB -1.017 17.983 19.000 0.001 0.000 0.822 54 A HN 0.509 nan 8.150 nan 0.000 0.444 55 T N -2.924 111.548 114.554 -0.138 0.000 2.857 55 T HA -0.032 4.317 4.350 -0.002 0.000 0.266 55 T C 1.034 175.669 174.700 -0.107 0.000 1.048 55 T CA 1.188 63.123 62.100 -0.275 0.000 1.139 55 T CB -0.441 68.100 68.868 -0.545 0.000 0.874 55 T HN 0.195 nan 8.240 nan 0.000 0.455 56 F N 1.874 121.842 119.950 0.031 0.000 2.676 56 F HA 0.410 4.936 4.527 -0.002 0.000 0.300 56 F C 1.888 177.804 175.800 0.193 0.000 1.160 56 F CA -0.427 57.614 58.000 0.069 0.000 1.401 56 F CB -0.746 38.151 39.000 -0.171 0.000 1.037 56 F HN 0.267 nan 8.300 nan 0.000 0.522 57 T N -2.285 112.460 114.554 0.318 0.000 3.057 57 T HA 0.227 4.576 4.350 -0.002 0.000 0.254 57 T C 0.560 175.186 174.700 -0.124 0.000 0.965 57 T CA 0.411 62.614 62.100 0.171 0.000 0.978 57 T CB 0.287 69.312 68.868 0.261 0.000 1.169 57 T HN -0.078 nan 8.240 nan 0.000 0.489 58 F N 0.792 120.792 119.950 0.083 0.000 3.084 58 F HA 0.662 5.188 4.527 -0.002 0.000 0.232 58 F C 1.632 177.414 175.800 -0.029 0.000 1.511 58 F CA -0.979 57.044 58.000 0.038 0.000 0.942 58 F CB -0.341 38.667 39.000 0.013 0.000 1.935 58 F HN 0.081 nan 8.300 nan 0.000 0.403 59 G N 0.085 108.981 108.800 0.161 0.000 2.611 59 G HA2 0.264 4.223 3.960 -0.002 0.000 0.273 59 G HA3 0.264 4.223 3.960 -0.002 0.000 0.273 59 G C -2.070 172.637 174.900 -0.321 0.000 1.305 59 G CA -0.719 44.338 45.100 -0.072 0.000 1.010 59 G HN 0.316 nan 8.290 nan 0.000 0.509 60 P HA -0.029 nan 4.420 nan 0.000 0.230 60 P C 2.049 179.235 177.300 -0.190 0.000 1.168 60 P CA 1.152 63.999 63.100 -0.422 0.000 0.793 60 P CB -0.020 31.462 31.700 -0.364 0.000 0.851 61 V N -1.214 118.631 119.914 -0.115 0.000 2.343 61 V HA -0.147 3.971 4.120 -0.002 0.000 0.247 61 V C 2.576 178.640 176.094 -0.051 0.000 1.051 61 V CA 1.875 64.145 62.300 -0.050 0.000 1.036 61 V CB -2.191 29.622 31.823 -0.016 0.000 0.654 61 V HN 0.038 nan 8.190 nan 0.000 0.451 62 A N 1.510 124.300 122.820 -0.050 0.000 1.908 62 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 62 A C 2.432 179.969 177.584 -0.079 0.000 1.181 62 A CA 2.308 54.306 52.037 -0.064 0.000 0.627 62 A CB -1.622 17.377 19.000 -0.002 0.000 0.818 62 A HN 0.747 nan 8.150 nan 0.000 0.445 63 G N 0.156 108.890 108.800 -0.109 0.000 2.446 63 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.217 63 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.217 63 G C 1.374 176.211 174.900 -0.106 0.000 1.168 63 G CA 1.207 46.222 45.100 -0.142 0.000 0.771 63 G HN 0.388 nan 8.290 nan 0.000 0.551 64 I N 0.995 121.517 120.570 -0.080 0.000 2.315 64 I HA -0.063 4.105 4.170 -0.002 0.000 0.248 64 I C 2.798 178.955 176.117 0.067 0.000 1.117 64 I CA 0.606 61.899 61.300 -0.011 0.000 1.404 64 I CB -1.128 36.894 38.000 0.037 0.000 1.071 64 I HN 0.175 nan 8.210 nan 0.000 0.419 65 I N 0.546 121.126 120.570 0.018 0.000 2.151 65 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 65 I C 2.573 178.696 176.117 0.009 0.000 1.080 65 I CA 1.317 62.623 61.300 0.010 0.000 1.339 65 I CB -0.260 37.720 38.000 -0.034 0.000 1.039 65 I HN 0.007 nan 8.210 nan 0.000 0.409 66 V N 0.734 120.639 119.914 -0.016 0.000 2.307 66 V HA -0.270 3.849 4.120 -0.002 0.000 0.245 66 V C 2.656 178.755 176.094 0.010 0.000 1.045 66 V CA 1.933 64.223 62.300 -0.017 0.000 1.024 66 V CB -1.119 30.684 31.823 -0.034 0.000 0.651 66 V HN 0.505 nan 8.190 nan 0.000 0.449 67 A N -0.293 122.532 122.820 0.008 0.000 1.972 67 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 67 A C 2.200 179.910 177.584 0.209 0.000 1.169 67 A CA 2.149 54.201 52.037 0.025 0.000 0.635 67 A CB -0.503 18.415 19.000 -0.136 0.000 0.810 67 A HN 0.497 nan 8.150 nan 0.000 0.446 68 L N -0.373 121.022 121.223 0.287 0.000 2.023 68 L HA -0.083 4.256 4.340 -0.002 0.000 0.205 68 L C 2.381 179.281 176.870 0.050 0.000 1.073 68 L CA 1.712 56.688 54.840 0.226 0.000 0.745 68 L CB -0.328 41.813 42.059 0.136 0.000 0.900 68 L HN 0.143 nan 8.230 nan 0.000 0.435 69 V N 0.915 120.835 119.914 0.010 0.000 2.332 69 V HA -0.351 3.768 4.120 -0.002 0.000 0.248 69 V C 2.654 178.696 176.094 -0.086 0.000 1.055 69 V CA 2.318 64.586 62.300 -0.054 0.000 1.038 69 V CB -1.110 30.674 31.823 -0.064 0.000 0.651 69 V HN 0.663 nan 8.190 nan 0.000 0.450 70 K N 0.543 120.926 120.400 -0.029 0.000 2.032 70 K HA -0.267 4.052 4.320 -0.002 0.000 0.209 70 K C 1.934 178.540 176.600 0.009 0.000 1.048 70 K CA 2.282 58.567 56.287 -0.005 0.000 0.927 70 K CB -0.476 32.039 32.500 0.025 0.000 0.712 70 K HN 0.399 nan 8.250 nan 0.000 0.441 71 N N 0.715 119.443 118.700 0.046 0.000 2.188 71 N HA -0.102 4.637 4.740 -0.002 0.000 0.184 71 N C 1.811 177.372 175.510 0.084 0.000 1.018 71 N CA 0.967 54.064 53.050 0.078 0.000 0.858 71 N CB -0.261 38.300 38.487 0.122 0.000 0.989 71 N HN 0.112 nan 8.380 nan 0.000 0.426 72 L N 1.398 122.641 121.223 0.034 0.000 1.970 72 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 72 L C 2.366 179.268 176.870 0.054 0.000 1.071 72 L CA 1.221 56.102 54.840 0.068 0.000 0.751 72 L CB -1.124 40.934 42.059 -0.001 0.000 0.889 72 L HN 0.131 nan 8.230 nan 0.000 0.432 73 L N -0.757 120.353 121.223 -0.189 0.000 1.990 73 L HA -0.295 4.044 4.340 -0.002 0.000 0.213 73 L C 2.342 179.172 176.870 -0.067 0.000 1.072 73 L CA 1.830 56.386 54.840 -0.473 0.000 0.755 73 L CB -0.802 40.323 42.059 -1.558 0.000 0.889 73 L HN 0.415 nan 8.230 nan 0.000 0.432 74 N N -0.706 118.084 118.700 0.150 0.000 2.205 74 N HA -0.287 4.452 4.740 -0.002 0.000 0.186 74 N C 1.812 177.562 175.510 0.400 0.000 1.015 74 N CA 1.250 54.511 53.050 0.351 0.000 0.862 74 N CB -0.215 38.395 38.487 0.204 0.000 0.986 74 N HN 0.333 nan 8.380 nan 0.000 0.429 75 Y N 1.320 121.728 120.300 0.180 0.000 2.070 75 Y HA -0.137 4.412 4.550 -0.002 0.000 0.279 75 Y C 1.959 178.000 175.900 0.234 0.000 1.134 75 Y CA 1.621 59.824 58.100 0.171 0.000 1.113 75 Y CB -0.935 37.590 38.460 0.108 0.000 0.981 75 Y HN 0.089 nan 8.280 nan 0.000 0.487 76 L N -1.094 120.174 121.223 0.075 0.000 1.997 76 L HA -0.311 4.028 4.340 -0.002 0.000 0.216 76 L C 2.498 179.463 176.870 0.157 0.000 1.074 76 L CA 2.172 57.002 54.840 -0.016 0.000 0.763 76 L CB -1.258 40.945 42.059 0.240 0.000 0.890 76 L HN 0.204 nan 8.230 nan 0.000 0.434 77 F N -0.154 119.847 119.950 0.086 0.000 2.025 77 F HA -0.078 4.448 4.527 -0.002 0.000 0.291 77 F C 2.355 178.232 175.800 0.128 0.000 1.150 77 F CA 0.548 58.627 58.000 0.132 0.000 1.166 77 F CB -0.587 38.574 39.000 0.267 0.000 0.995 77 F HN -0.164 nan 8.300 nan 0.000 0.474 78 S N 1.618 117.587 115.700 0.449 0.000 3.054 78 S HA -0.006 4.463 4.470 -0.002 0.000 0.243 78 S C 0.729 175.479 174.600 0.250 0.000 1.013 78 S CA -0.143 58.242 58.200 0.308 0.000 1.119 78 S CB -0.864 62.541 63.200 0.342 0.000 0.838 78 S HN 0.104 nan 8.310 nan 0.000 0.505 79 M N 0.848 120.570 119.600 0.203 0.000 2.081 79 M HA 0.171 4.650 4.480 -0.002 0.000 0.259 79 M C 1.735 178.113 176.300 0.130 0.000 1.274 79 M CA 1.413 56.813 55.300 0.167 0.000 1.103 79 M CB -0.885 31.723 32.600 0.013 0.000 1.349 79 M HN 0.491 nan 8.290 nan 0.000 0.435 80 G N 0.914 109.784 108.800 0.115 0.000 2.268 80 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.240 80 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.240 80 G C -0.045 174.900 174.900 0.075 0.000 1.010 80 G CA 0.439 45.581 45.100 0.070 0.000 0.618 80 G HN 0.693 nan 8.290 nan 0.000 0.516 81 D N 0.835 121.310 120.400 0.124 0.000 2.412 81 D HA 0.532 5.171 4.640 -0.002 0.000 0.276 81 D C -2.111 174.270 176.300 0.134 0.000 1.196 81 D CA -1.708 52.354 54.000 0.103 0.000 0.905 81 D CB 1.426 42.285 40.800 0.098 0.000 1.081 81 D HN 0.163 nan 8.370 nan 0.000 0.502 82 P HA 0.070 nan 4.420 nan 0.000 0.258 82 P C 0.719 177.921 177.300 -0.164 0.000 1.416 82 P CA 0.031 63.121 63.100 -0.016 0.000 0.927 82 P CB 0.834 32.599 31.700 0.108 0.000 1.444 83 V N -1.693 118.194 119.914 -0.045 0.000 3.103 83 V HA 0.311 4.430 4.120 -0.002 0.000 0.229 83 V C 2.063 178.212 176.094 0.090 0.000 1.304 83 V CA 1.492 63.799 62.300 0.011 0.000 1.298 83 V CB -0.583 31.257 31.823 0.028 0.000 1.093 83 V HN 0.109 nan 8.190 nan 0.000 0.489 84 G N 1.634 110.481 108.800 0.078 0.000 2.574 84 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.220 84 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.220 84 G C -0.039 174.910 174.900 0.081 0.000 1.173 84 G CA 1.594 46.743 45.100 0.082 0.000 0.772 84 G HN 0.556 nan 8.290 nan 0.000 0.585 85 P HA -0.184 nan 4.420 nan 0.000 0.216 85 P C 1.611 178.982 177.300 0.118 0.000 1.154 85 P CA 1.032 64.182 63.100 0.083 0.000 0.865 85 P CB -0.197 31.520 31.700 0.028 0.000 0.789 86 F N 0.526 120.456 119.950 -0.034 0.000 2.113 86 F HA -0.042 4.484 4.527 -0.002 0.000 0.297 86 F C 2.334 178.193 175.800 0.099 0.000 1.103 86 F CA 1.436 59.444 58.000 0.012 0.000 1.248 86 F CB -0.989 37.986 39.000 -0.042 0.000 0.999 86 F HN -0.135 nan 8.300 nan 0.000 0.475 87 A N 0.075 122.963 122.820 0.113 0.000 1.908 87 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 87 A C 2.007 179.569 177.584 -0.036 0.000 1.181 87 A CA 2.085 54.134 52.037 0.021 0.000 0.627 87 A CB -1.297 17.749 19.000 0.077 0.000 0.818 87 A HN 0.564 nan 8.150 nan 0.000 0.445 88 N N -1.434 117.264 118.700 -0.003 0.000 2.166 88 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 88 N C 1.396 176.872 175.510 -0.056 0.000 1.019 88 N CA 1.702 54.738 53.050 -0.024 0.000 0.856 88 N CB -0.366 38.120 38.487 -0.002 0.000 0.993 88 N HN 0.459 nan 8.380 nan 0.000 0.426 89 F N 0.166 120.010 119.950 -0.177 0.000 2.113 89 F HA -0.044 4.483 4.527 -0.001 0.000 0.297 89 F C 1.778 177.425 175.800 -0.256 0.000 1.103 89 F CA 0.832 58.704 58.000 -0.213 0.000 1.248 89 F CB -0.362 38.491 39.000 -0.245 0.000 0.999 89 F HN 0.039 nan 8.300 nan 0.000 0.475 90 L N 0.710 121.767 121.223 -0.276 0.000 2.012 90 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 90 L C 2.743 179.453 176.870 -0.266 0.000 1.073 90 L CA 2.008 56.663 54.840 -0.308 0.000 0.748 90 L CB -1.685 40.216 42.059 -0.264 0.000 0.891 90 L HN 0.263 nan 8.230 nan 0.000 0.431 91 A N -0.687 122.022 122.820 -0.185 0.000 1.851 91 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 91 A C 2.423 179.894 177.584 -0.188 0.000 1.195 91 A CA 1.987 53.942 52.037 -0.137 0.000 0.622 91 A CB -1.582 17.360 19.000 -0.097 0.000 0.831 91 A HN 0.460 nan 8.150 nan 0.000 0.444 92 G N -0.605 108.033 108.800 -0.269 0.000 2.574 92 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.220 92 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.220 92 G C 1.776 176.497 174.900 -0.298 0.000 1.173 92 G CA 2.179 47.103 45.100 -0.294 0.000 0.772 92 G HN 0.969 nan 8.290 nan 0.000 0.585 93 A N 0.843 123.350 122.820 -0.522 0.000 1.872 93 A HA 0.055 4.374 4.320 -0.002 0.000 0.214 93 A C 2.777 180.222 177.584 -0.231 0.000 1.187 93 A CA 2.531 54.282 52.037 -0.476 0.000 0.614 93 A CB -0.839 17.682 19.000 -0.799 0.000 0.826 93 A HN 0.861 nan 8.150 nan 0.000 0.442 94 S N -0.571 115.021 115.700 -0.180 0.000 2.353 94 S HA -0.249 4.220 4.470 -0.002 0.000 0.222 94 S C 1.922 176.507 174.600 -0.026 0.000 1.035 94 S CA 1.670 59.825 58.200 -0.076 0.000 1.025 94 S CB -0.939 62.233 63.200 -0.046 0.000 0.902 94 S HN 0.614 nan 8.310 nan 0.000 0.440 95 F N 3.328 123.183 119.950 -0.159 0.000 2.075 95 F HA -0.027 4.499 4.527 -0.002 0.000 0.297 95 F C 2.038 177.746 175.800 -0.152 0.000 1.113 95 F CA 1.537 59.453 58.000 -0.140 0.000 1.218 95 F CB -0.468 38.437 39.000 -0.159 0.000 0.984 95 F HN 0.322 nan 8.300 nan 0.000 0.472 96 L N 0.216 121.478 121.223 0.066 0.000 2.131 96 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 96 L C 1.882 178.657 176.870 -0.159 0.000 1.092 96 L CA 1.664 56.428 54.840 -0.128 0.000 0.759 96 L CB -1.209 40.746 42.059 -0.172 0.000 0.903 96 L HN 0.290 nan 8.230 nan 0.000 0.435 97 L N 0.075 121.233 121.223 -0.108 0.000 2.005 97 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 97 L C 2.857 179.726 176.870 -0.000 0.000 1.072 97 L CA 2.026 56.843 54.840 -0.038 0.000 0.744 97 L CB -0.902 41.132 42.059 -0.041 0.000 0.895 97 L HN 0.644 nan 8.230 nan 0.000 0.433 98 T N -2.366 112.144 114.554 -0.073 0.000 2.777 98 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 98 T C 1.905 176.551 174.700 -0.090 0.000 1.040 98 T CA 0.995 63.050 62.100 -0.076 0.000 1.141 98 T CB -0.303 68.504 68.868 -0.102 0.000 0.868 98 T HN 0.293 nan 8.240 nan 0.000 0.444 99 A N 0.071 122.768 122.820 -0.205 0.000 1.978 99 A HA -0.025 4.294 4.320 -0.002 0.000 0.220 99 A C 2.190 179.876 177.584 0.170 0.000 1.170 99 A CA 1.688 53.635 52.037 -0.150 0.000 0.636 99 A CB -1.191 17.562 19.000 -0.411 0.000 0.810 99 A HN 0.710 nan 8.150 nan 0.000 0.448 100 Y N 0.129 120.489 120.300 0.100 0.000 2.286 100 Y HA 0.241 4.790 4.550 -0.001 0.000 0.293 100 Y C 2.209 178.196 175.900 0.145 0.000 1.124 100 Y CA 0.580 58.845 58.100 0.275 0.000 1.178 100 Y CB -0.284 38.284 38.460 0.180 0.000 1.010 100 Y HN 0.256 nan 8.280 nan 0.000 0.536 101 A N -0.375 122.498 122.820 0.089 0.000 2.236 101 A HA 0.146 4.465 4.320 -0.002 0.000 0.214 101 A C 1.380 178.923 177.584 -0.068 0.000 1.287 101 A CA 0.983 53.011 52.037 -0.015 0.000 0.909 101 A CB -1.057 17.960 19.000 0.028 0.000 0.839 101 A HN 0.619 nan 8.150 nan 0.000 0.486 102 I N -3.914 116.608 120.570 -0.080 0.000 4.079 102 I HA 0.028 4.197 4.170 -0.002 0.000 0.276 102 I C 1.722 177.780 176.117 -0.099 0.000 1.146 102 I CA 0.107 61.360 61.300 -0.078 0.000 1.324 102 I CB -0.069 37.901 38.000 -0.051 0.000 1.638 102 I HN 0.375 nan 8.210 nan 0.000 0.436 103 Y N 3.809 123.975 120.300 -0.223 0.000 2.569 103 Y HA -0.214 4.334 4.550 -0.002 0.000 0.293 103 Y C 2.242 177.939 175.900 -0.339 0.000 1.144 103 Y CA 1.637 59.565 58.100 -0.286 0.000 1.321 103 Y CB -0.176 38.029 38.460 -0.427 0.000 0.982 103 Y HN 0.138 nan 8.280 nan 0.000 0.558 104 K N -0.028 120.115 120.400 -0.428 0.000 2.002 104 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 104 K C 1.458 177.843 176.600 -0.358 0.000 1.048 104 K CA 1.415 57.384 56.287 -0.531 0.000 0.930 104 K CB -0.573 31.608 32.500 -0.531 0.000 0.714 104 K HN 0.158 nan 8.250 nan 0.000 0.438 105 N N 1.126 119.665 118.700 -0.267 0.000 2.260 105 N HA 0.005 4.744 4.740 -0.002 0.000 0.270 105 N C -0.798 174.584 175.510 -0.213 0.000 1.281 105 N CA -0.160 52.775 53.050 -0.193 0.000 0.918 105 N CB 0.140 38.545 38.487 -0.136 0.000 1.028 105 N HN 0.099 nan 8.380 nan 0.000 0.482 106 K N 1.509 121.817 120.400 -0.154 0.000 2.569 106 K HA -0.126 4.193 4.320 -0.002 0.000 0.280 106 K C 0.309 176.802 176.600 -0.179 0.000 0.984 106 K CA 0.582 56.785 56.287 -0.140 0.000 1.064 106 K CB 0.179 32.621 32.500 -0.097 0.000 0.866 106 K HN 0.481 nan 8.250 nan 0.000 0.492 107 R N 0.306 120.704 120.500 -0.170 0.000 3.797 107 R HA -0.240 4.099 4.340 -0.002 0.000 0.502 107 R C 0.168 176.304 176.300 -0.274 0.000 0.241 107 R CA 0.918 56.917 56.100 -0.168 0.000 1.568 107 R CB -1.613 28.624 30.300 -0.105 0.000 1.016 107 R HN 0.756 nan 8.270 nan 0.000 0.558 108 S N -0.929 114.667 115.700 -0.174 0.000 3.465 108 S HA 0.143 4.612 4.470 -0.002 0.000 0.179 108 S C 1.517 176.157 174.600 0.067 0.000 0.922 108 S CA 0.263 58.388 58.200 -0.126 0.000 1.168 108 S CB -0.046 63.172 63.200 0.031 0.000 1.229 108 S HN 0.674 nan 8.310 nan 0.000 0.867 109 T N 3.498 118.119 114.554 0.112 0.000 2.653 109 T HA -0.180 4.169 4.350 -0.002 0.000 0.268 109 T C 1.585 176.328 174.700 0.073 0.000 1.035 109 T CA 1.770 63.940 62.100 0.116 0.000 1.154 109 T CB -0.511 68.404 68.868 0.078 0.000 0.862 109 T HN 0.312 nan 8.240 nan 0.000 0.441 110 K N 0.862 121.283 120.400 0.036 0.000 2.103 110 K HA -0.079 4.239 4.320 -0.002 0.000 0.207 110 K C 2.772 179.383 176.600 0.018 0.000 1.048 110 K CA 1.437 57.735 56.287 0.019 0.000 0.930 110 K CB -0.297 32.203 32.500 -0.001 0.000 0.716 110 K HN 0.251 nan 8.250 nan 0.000 0.444 111 S N 1.201 116.910 115.700 0.015 0.000 2.371 111 S HA -0.059 4.410 4.470 -0.002 0.000 0.224 111 S C 1.911 176.555 174.600 0.074 0.000 1.029 111 S CA 0.556 58.759 58.200 0.006 0.000 0.978 111 S CB -0.150 63.001 63.200 -0.082 0.000 0.833 111 S HN 0.304 nan 8.310 nan 0.000 0.466 112 L N 1.020 122.346 121.223 0.171 0.000 1.970 112 L HA -0.063 4.276 4.340 -0.002 0.000 0.212 112 L C 2.302 179.176 176.870 0.007 0.000 1.071 112 L CA 1.812 56.668 54.840 0.027 0.000 0.751 112 L CB -0.384 41.597 42.059 -0.131 0.000 0.889 112 L HN 0.387 nan 8.230 nan 0.000 0.432 113 I N -0.787 119.808 120.570 0.042 0.000 2.226 113 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 113 I C 2.607 178.744 176.117 0.035 0.000 1.100 113 I CA 1.971 63.304 61.300 0.055 0.000 1.374 113 I CB -0.527 37.506 38.000 0.055 0.000 1.057 113 I HN 0.428 nan 8.210 nan 0.000 0.413 114 T N 0.081 114.645 114.554 0.018 0.000 2.915 114 T HA -0.082 4.267 4.350 -0.002 0.000 0.269 114 T C 1.805 176.494 174.700 -0.019 0.000 1.071 114 T CA 1.509 63.610 62.100 0.001 0.000 1.132 114 T CB -0.411 68.453 68.868 -0.006 0.000 0.878 114 T HN 0.503 nan 8.240 nan 0.000 0.479 115 G N 1.047 109.834 108.800 -0.022 0.000 2.408 115 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.217 115 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.217 115 G C 1.514 176.336 174.900 -0.130 0.000 1.150 115 G CA 0.634 45.701 45.100 -0.056 0.000 0.776 115 G HN 0.547 nan 8.290 nan 0.000 0.542 116 L N 0.299 121.481 121.223 -0.069 0.000 2.109 116 L HA 0.041 4.380 4.340 -0.002 0.000 0.207 116 L C 2.820 179.683 176.870 -0.011 0.000 1.086 116 L CA 0.490 55.292 54.840 -0.063 0.000 0.760 116 L CB -0.363 41.776 42.059 0.133 0.000 0.910 116 L HN 0.189 nan 8.230 nan 0.000 0.437 117 I N -0.165 120.410 120.570 0.008 0.000 2.163 117 I HA -0.273 3.896 4.170 -0.002 0.000 0.240 117 I C 2.430 178.544 176.117 -0.005 0.000 1.081 117 I CA 1.496 62.809 61.300 0.022 0.000 1.353 117 I CB -0.381 37.630 38.000 0.018 0.000 1.054 117 I HN 0.164 nan 8.210 nan 0.000 0.407 118 I N 1.508 122.053 120.570 -0.041 0.000 2.361 118 I HA -0.198 3.971 4.170 -0.002 0.000 0.251 118 I C 2.769 178.831 176.117 -0.091 0.000 1.133 118 I CA 1.361 62.629 61.300 -0.053 0.000 1.413 118 I CB -0.734 37.232 38.000 -0.057 0.000 1.073 118 I HN 0.130 nan 8.210 nan 0.000 0.424 119 A N 0.169 122.866 122.820 -0.204 0.000 1.865 119 A HA -0.296 4.023 4.320 -0.002 0.000 0.217 119 A C 2.541 180.098 177.584 -0.044 0.000 1.191 119 A CA 2.767 54.546 52.037 -0.430 0.000 0.623 119 A CB -1.459 16.788 19.000 -1.254 0.000 0.826 119 A HN 0.481 nan 8.150 nan 0.000 0.444 120 T N -1.389 113.284 114.554 0.198 0.000 2.867 120 T HA -0.066 4.283 4.350 -0.002 0.000 0.268 120 T C 1.780 176.548 174.700 0.114 0.000 1.057 120 T CA 1.527 63.808 62.100 0.300 0.000 1.136 120 T CB -0.596 68.403 68.868 0.219 0.000 0.874 120 T HN 0.353 nan 8.240 nan 0.000 0.466 121 I N 0.918 121.522 120.570 0.055 0.000 2.252 121 I HA -0.092 4.077 4.170 -0.002 0.000 0.245 121 I C 2.711 178.840 176.117 0.019 0.000 1.102 121 I CA 0.754 62.069 61.300 0.025 0.000 1.385 121 I CB -0.453 37.552 38.000 0.008 0.000 1.064 121 I HN 0.144 nan 8.210 nan 0.000 0.414 122 V N 0.906 120.827 119.914 0.010 0.000 2.220 122 V HA -0.393 3.726 4.120 -0.002 0.000 0.246 122 V C 2.514 178.624 176.094 0.027 0.000 1.049 122 V CA 2.459 64.762 62.300 0.006 0.000 1.003 122 V CB -0.696 31.117 31.823 -0.017 0.000 0.634 122 V HN 0.503 nan 8.190 nan 0.000 0.444 123 M N 0.206 119.842 119.600 0.061 0.000 2.103 123 M HA -0.303 4.175 4.480 -0.002 0.000 0.255 123 M C 2.095 178.418 176.300 0.038 0.000 1.074 123 M CA 2.958 58.298 55.300 0.067 0.000 1.090 123 M CB -0.621 32.062 32.600 0.138 0.000 1.325 123 M HN 0.532 nan 8.290 nan 0.000 0.403 124 T N 1.233 115.808 114.554 0.035 0.000 2.777 124 T HA -0.076 4.272 4.350 -0.002 0.000 0.266 124 T C 1.799 176.513 174.700 0.023 0.000 1.040 124 T CA 1.749 63.863 62.100 0.024 0.000 1.141 124 T CB -0.412 68.465 68.868 0.013 0.000 0.868 124 T HN 0.453 nan 8.240 nan 0.000 0.444 125 I N 1.112 121.693 120.570 0.018 0.000 2.113 125 I HA -0.160 4.009 4.170 -0.002 0.000 0.238 125 I C 2.523 178.652 176.117 0.020 0.000 1.070 125 I CA 1.124 62.431 61.300 0.012 0.000 1.332 125 I CB -0.577 37.428 38.000 0.007 0.000 1.044 125 I HN 0.082 nan 8.210 nan 0.000 0.402 126 V N 0.559 120.486 119.914 0.022 0.000 2.392 126 V HA -0.261 3.858 4.120 -0.002 0.000 0.249 126 V C 2.307 178.427 176.094 0.043 0.000 1.059 126 V CA 1.537 63.854 62.300 0.028 0.000 1.051 126 V CB -0.607 31.228 31.823 0.019 0.000 0.658 126 V HN 0.318 nan 8.190 nan 0.000 0.455 127 L N -0.406 120.842 121.223 0.042 0.000 2.209 127 L HA 0.038 4.377 4.340 -0.002 0.000 0.207 127 L C 2.512 179.427 176.870 0.075 0.000 1.094 127 L CA 1.460 56.335 54.840 0.059 0.000 0.790 127 L CB -0.467 41.623 42.059 0.052 0.000 0.932 127 L HN 0.201 nan 8.230 nan 0.000 0.447 128 S N -0.661 115.071 115.700 0.055 0.000 2.423 128 S HA -0.051 4.418 4.470 -0.002 0.000 0.231 128 S C 1.899 176.535 174.600 0.060 0.000 1.014 128 S CA 0.910 59.136 58.200 0.044 0.000 0.965 128 S CB -0.198 63.003 63.200 0.003 0.000 0.785 128 S HN 0.294 nan 8.310 nan 0.000 0.495 129 I N 1.338 121.948 120.570 0.066 0.000 2.130 129 I HA -0.137 4.032 4.170 -0.002 0.000 0.234 129 I C 1.844 178.058 176.117 0.162 0.000 1.067 129 I CA 1.129 62.484 61.300 0.092 0.000 1.339 129 I CB -0.380 37.654 38.000 0.057 0.000 1.073 129 I HN 0.212 nan 8.210 nan 0.000 0.405 130 L N 0.780 122.091 121.223 0.146 0.000 2.349 130 L HA -0.198 4.141 4.340 -0.002 0.000 0.220 130 L C 1.882 178.893 176.870 0.235 0.000 1.130 130 L CA 0.807 55.762 54.840 0.192 0.000 0.791 130 L CB -0.945 41.216 42.059 0.170 0.000 0.918 130 L HN 0.391 nan 8.230 nan 0.000 0.444 131 N N -0.670 118.161 118.700 0.220 0.000 2.354 131 N HA -0.121 4.618 4.740 -0.002 0.000 0.179 131 N C 0.668 176.400 175.510 0.370 0.000 1.021 131 N CA 0.748 53.945 53.050 0.244 0.000 0.887 131 N CB 0.018 38.617 38.487 0.187 0.000 0.974 131 N HN 0.220 nan 8.380 nan 0.000 0.437 132 Y N -0.112 120.285 120.300 0.161 0.000 3.040 132 Y HA 0.144 4.693 4.550 -0.001 0.000 0.392 132 Y C -0.369 175.791 175.900 0.434 0.000 1.105 132 Y CA -0.276 57.953 58.100 0.215 0.000 1.950 132 Y CB -0.935 37.629 38.460 0.173 0.000 2.014 132 Y HN -0.101 nan 8.280 nan 0.000 0.433 133 F N -1.329 118.672 119.950 0.085 0.000 2.725 133 F HA -0.000 4.526 4.527 -0.002 0.000 0.390 133 F C 0.031 175.870 175.800 0.065 0.000 0.904 133 F CA -0.241 57.784 58.000 0.042 0.000 1.076 133 F CB -0.646 38.387 39.000 0.056 0.000 2.332 133 F HN -0.110 nan 8.300 nan 0.000 0.418 134 V N -0.617 119.380 119.914 0.138 0.000 3.195 134 V HA 0.075 4.194 4.120 -0.002 0.000 0.256 134 V C 1.483 177.635 176.094 0.097 0.000 1.735 134 V CA 0.523 62.895 62.300 0.120 0.000 1.017 134 V CB 0.488 32.425 31.823 0.190 0.000 0.897 134 V HN 0.229 nan 8.190 nan 0.000 0.387 135 L N 0.542 121.830 121.223 0.108 0.000 2.093 135 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 135 L C 2.400 179.296 176.870 0.043 0.000 1.085 135 L CA 2.060 56.972 54.840 0.120 0.000 0.755 135 L CB -0.427 41.732 42.059 0.165 0.000 0.904 135 L HN 0.422 nan 8.230 nan 0.000 0.435 136 L N -1.514 119.684 121.223 -0.041 0.000 1.970 136 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 136 L C -0.291 176.577 176.870 -0.003 0.000 1.071 136 L CA 1.263 56.056 54.840 -0.078 0.000 0.751 136 L CB -2.793 39.127 42.059 -0.232 0.000 0.889 136 L HN 0.135 nan 8.230 nan 0.000 0.432 137 P HA -0.139 nan 4.420 nan 0.000 0.220 137 P C 1.610 178.906 177.300 -0.007 0.000 1.148 137 P CA 1.077 64.168 63.100 -0.014 0.000 0.803 137 P CB -0.005 31.674 31.700 -0.035 0.000 0.782 138 L N -2.018 119.212 121.223 0.012 0.000 2.660 138 L HA 0.034 4.373 4.340 -0.002 0.000 0.238 138 L C 1.630 178.469 176.870 -0.050 0.000 1.161 138 L CA 0.553 55.378 54.840 -0.025 0.000 0.937 138 L CB -1.123 40.934 42.059 -0.002 0.000 1.122 138 L HN -0.063 nan 8.230 nan 0.000 0.435 139 Y N -1.037 119.204 120.300 -0.098 0.000 2.230 139 Y HA 0.163 4.712 4.550 -0.002 0.000 0.294 139 Y C 2.245 178.096 175.900 -0.082 0.000 1.120 139 Y CA 1.229 59.269 58.100 -0.101 0.000 1.129 139 Y CB -0.577 37.825 38.460 -0.096 0.000 1.040 139 Y HN 0.112 nan 8.280 nan 0.000 0.519 140 G N 2.076 110.819 108.800 -0.095 0.000 2.574 140 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.220 140 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.220 140 G C 1.166 175.915 174.900 -0.251 0.000 1.173 140 G CA 2.262 47.264 45.100 -0.164 0.000 0.772 140 G HN 0.593 nan 8.290 nan 0.000 0.585 154 V N 1.198 121.271 119.914 0.265 0.000 2.307 154 V HA -0.006 4.113 4.120 -0.002 0.000 0.245 154 V C 2.438 178.578 176.094 0.076 0.000 1.045 154 V CA 1.758 64.152 62.300 0.157 0.000 1.024 154 V CB -1.088 30.794 31.823 0.097 0.000 0.651 154 V HN 0.519 nan 8.190 nan 0.000 0.449 155 I N 0.017 120.637 120.570 0.083 0.000 2.335 155 I HA -0.218 3.951 4.170 -0.002 0.000 0.251 155 I C 2.494 178.656 176.117 0.075 0.000 1.129 155 I CA 1.676 63.014 61.300 0.063 0.000 1.402 155 I CB -0.545 37.492 38.000 0.062 0.000 1.069 155 I HN 0.264 nan 8.210 nan 0.000 0.424 156 I N 0.309 120.945 120.570 0.110 0.000 2.179 156 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 156 I C 2.472 178.649 176.117 0.100 0.000 1.088 156 I CA 1.272 62.648 61.300 0.127 0.000 1.357 156 I CB -0.606 37.504 38.000 0.183 0.000 1.051 156 I HN -0.041 nan 8.210 nan 0.000 0.409 157 V N -0.233 119.740 119.914 0.099 0.000 2.594 157 V HA -0.201 3.918 4.120 -0.002 0.000 0.253 157 V C 1.710 177.807 176.094 0.006 0.000 1.069 157 V CA 1.796 64.114 62.300 0.030 0.000 1.082 157 V CB -0.409 31.352 31.823 -0.104 0.000 0.680 157 V HN 0.396 nan 8.190 nan 0.000 0.469 158 S N -0.185 115.522 115.700 0.013 0.000 2.618 158 S HA 0.259 4.728 4.470 -0.002 0.000 0.242 158 S C 1.396 176.018 174.600 0.035 0.000 0.972 158 S CA 0.466 58.676 58.200 0.017 0.000 1.004 158 S CB 0.659 63.864 63.200 0.007 0.000 0.778 158 S HN 0.644 nan 8.310 nan 0.000 0.459 159 G N 0.667 109.491 108.800 0.040 0.000 2.781 159 G HA2 0.211 4.169 3.960 -0.002 0.000 0.208 159 G HA3 0.211 4.169 3.960 -0.002 0.000 0.208 159 G C 1.078 175.994 174.900 0.025 0.000 1.099 159 G CA -0.135 44.989 45.100 0.040 0.000 0.776 159 G HN 0.440 nan 8.290 nan 0.000 0.532 160 I N 0.749 121.327 120.570 0.013 0.000 2.133 160 I HA -0.108 4.061 4.170 -0.002 0.000 0.238 160 I C 2.584 178.764 176.117 0.105 0.000 1.074 160 I CA 1.026 62.337 61.300 0.019 0.000 1.342 160 I CB -0.118 37.893 38.000 0.018 0.000 1.053 160 I HN 0.110 nan 8.210 nan 0.000 0.404 161 I N 1.226 121.835 120.570 0.064 0.000 2.069 161 I HA -0.235 3.934 4.170 -0.002 0.000 0.237 161 I C -0.576 175.578 176.117 0.062 0.000 1.053 161 I CA 1.672 63.004 61.300 0.054 0.000 1.311 161 I CB -2.217 35.795 38.000 0.020 0.000 1.030 161 I HN 0.163 nan 8.210 nan 0.000 0.398 162 P HA -0.270 nan 4.420 nan 0.000 0.218 162 P C 1.745 179.084 177.300 0.064 0.000 1.152 162 P CA 1.875 65.007 63.100 0.053 0.000 0.857 162 P CB -0.302 31.436 31.700 0.065 0.000 0.787 163 F N 1.582 121.509 119.950 -0.038 0.000 2.014 163 F HA -0.167 4.360 4.527 -0.002 0.000 0.295 163 F C 2.146 177.902 175.800 -0.073 0.000 1.145 163 F CA 1.651 59.614 58.000 -0.063 0.000 1.178 163 F CB -1.269 37.672 39.000 -0.098 0.000 0.972 163 F HN -0.206 nan 8.300 nan 0.000 0.476 164 N N 1.130 119.782 118.700 -0.081 0.000 2.133 164 N HA -0.273 4.466 4.740 -0.002 0.000 0.193 164 N C 2.072 177.430 175.510 -0.254 0.000 1.012 164 N CA 2.222 55.148 53.050 -0.206 0.000 0.871 164 N CB -0.520 37.978 38.487 0.019 0.000 1.011 164 N HN 0.426 nan 8.380 nan 0.000 0.435 165 I N 1.282 121.762 120.570 -0.150 0.000 2.127 165 I HA -0.283 3.886 4.170 -0.002 0.000 0.241 165 I C 2.098 178.119 176.117 -0.160 0.000 1.075 165 I CA 1.198 62.433 61.300 -0.109 0.000 1.334 165 I CB -0.256 37.712 38.000 -0.053 0.000 1.040 165 I HN 0.061 nan 8.210 nan 0.000 0.405 166 I N 0.104 120.547 120.570 -0.211 0.000 2.315 166 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 166 I C 2.552 178.490 176.117 -0.299 0.000 1.117 166 I CA 1.242 62.421 61.300 -0.202 0.000 1.404 166 I CB -0.530 37.371 38.000 -0.164 0.000 1.071 166 I HN 0.167 nan 8.210 nan 0.000 0.419 167 K N 1.327 121.408 120.400 -0.530 0.000 2.002 167 K HA -0.137 4.182 4.320 -0.002 0.000 0.209 167 K C 2.224 178.580 176.600 -0.406 0.000 1.048 167 K CA 1.606 57.559 56.287 -0.557 0.000 0.930 167 K CB -0.517 31.507 32.500 -0.795 0.000 0.714 167 K HN 0.411 nan 8.250 nan 0.000 0.438 168 G N 1.897 110.493 108.800 -0.341 0.000 2.628 168 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.217 168 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.217 168 G C 1.532 176.371 174.900 -0.101 0.000 1.240 168 G CA 1.397 46.360 45.100 -0.228 0.000 0.792 168 G HN 0.261 nan 8.290 nan 0.000 0.593 169 I N 0.201 120.741 120.570 -0.050 0.000 2.068 169 I HA -0.262 3.907 4.170 -0.002 0.000 0.238 169 I C 2.884 179.008 176.117 0.012 0.000 1.046 169 I CA 1.453 62.756 61.300 0.005 0.000 1.306 169 I CB -0.528 37.468 38.000 -0.006 0.000 1.023 169 I HN 0.086 nan 8.210 nan 0.000 0.399 170 V N 0.820 120.717 119.914 -0.028 0.000 2.343 170 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 170 V C 2.280 178.420 176.094 0.077 0.000 1.051 170 V CA 1.840 64.160 62.300 0.034 0.000 1.036 170 V CB -0.479 31.355 31.823 0.018 0.000 0.654 170 V HN 0.346 nan 8.190 nan 0.000 0.451 171 I N 0.173 120.722 120.570 -0.034 0.000 2.208 171 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 171 I C 2.563 178.750 176.117 0.117 0.000 1.097 171 I CA 1.706 63.003 61.300 -0.006 0.000 1.363 171 I CB -0.296 37.544 38.000 -0.267 0.000 1.051 171 I HN 0.282 nan 8.210 nan 0.000 0.413 172 S N 0.703 116.471 115.700 0.115 0.000 2.368 172 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 172 S C 1.963 176.717 174.600 0.258 0.000 1.029 172 S CA 1.177 59.530 58.200 0.256 0.000 0.988 172 S CB -0.266 63.080 63.200 0.244 0.000 0.838 172 S HN 0.342 nan 8.310 nan 0.000 0.462 173 I N 1.285 121.958 120.570 0.173 0.000 2.163 173 I HA -0.156 4.012 4.170 -0.002 0.000 0.243 173 I C 2.200 178.405 176.117 0.146 0.000 1.085 173 I CA 1.044 62.429 61.300 0.141 0.000 1.347 173 I CB -0.707 37.358 38.000 0.108 0.000 1.044 173 I HN 0.151 nan 8.210 nan 0.000 0.408 174 V N 0.916 120.935 119.914 0.175 0.000 2.343 174 V HA -0.301 3.818 4.120 -0.002 0.000 0.247 174 V C 2.342 178.537 176.094 0.169 0.000 1.051 174 V CA 1.995 64.386 62.300 0.152 0.000 1.036 174 V CB -0.814 31.130 31.823 0.201 0.000 0.654 174 V HN 0.380 nan 8.190 nan 0.000 0.451 175 F N 0.484 120.498 119.950 0.107 0.000 2.095 175 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 175 F C 2.081 177.970 175.800 0.149 0.000 1.104 175 F CA 1.699 59.770 58.000 0.119 0.000 1.232 175 F CB -0.347 38.724 39.000 0.119 0.000 0.987 175 F HN 0.062 nan 8.300 nan 0.000 0.475 176 I N -0.454 120.136 120.570 0.032 0.000 2.179 176 I HA -0.313 3.856 4.170 -0.002 0.000 0.242 176 I C 2.264 178.343 176.117 -0.064 0.000 1.088 176 I CA 1.189 62.457 61.300 -0.053 0.000 1.357 176 I CB -0.329 37.737 38.000 0.110 0.000 1.051 176 I HN 0.164 nan 8.210 nan 0.000 0.409 177 L N -0.071 121.144 121.223 -0.013 0.000 1.990 177 L HA -0.289 4.050 4.340 -0.002 0.000 0.213 177 L C 2.348 179.187 176.870 -0.051 0.000 1.072 177 L CA 1.857 56.685 54.840 -0.021 0.000 0.755 177 L CB -0.671 41.386 42.059 -0.003 0.000 0.889 177 L HN 0.201 nan 8.230 nan 0.000 0.432 178 L N -2.325 118.863 121.223 -0.059 0.000 2.017 178 L HA -0.271 4.068 4.340 -0.002 0.000 0.208 178 L C 2.587 179.409 176.870 -0.079 0.000 1.073 178 L CA 1.394 56.202 54.840 -0.052 0.000 0.745 178 L CB -0.819 41.233 42.059 -0.012 0.000 0.894 178 L HN 0.263 nan 8.230 nan 0.000 0.432 179 Y N 0.972 121.060 120.300 -0.352 0.000 2.193 179 Y HA -0.284 4.265 4.550 -0.002 0.000 0.285 179 Y C 2.902 178.680 175.900 -0.203 0.000 1.166 179 Y CA 1.530 59.407 58.100 -0.372 0.000 1.181 179 Y CB -0.317 37.687 38.460 -0.760 0.000 0.976 179 Y HN 0.028 nan 8.280 nan 0.000 0.520 180 R N 1.155 121.572 120.500 -0.137 0.000 2.088 180 R HA -0.208 4.131 4.340 -0.002 0.000 0.232 180 R C 2.070 178.282 176.300 -0.147 0.000 1.136 180 R CA 2.071 58.088 56.100 -0.139 0.000 0.926 180 R CB -0.841 29.420 30.300 -0.066 0.000 0.837 180 R HN 0.324 nan 8.270 nan 0.000 0.429 181 R N 0.946 121.386 120.500 -0.100 0.000 2.395 181 R HA -0.009 4.330 4.340 -0.002 0.000 0.202 181 R C 1.473 177.725 176.300 -0.080 0.000 1.088 181 R CA 0.068 56.124 56.100 -0.074 0.000 1.090 181 R CB -0.180 30.093 30.300 -0.046 0.000 0.876 181 R HN 0.240 nan 8.270 nan 0.000 0.477 182 L N -0.869 120.269 121.223 -0.141 0.000 2.529 182 L HA 0.120 4.459 4.340 -0.002 0.000 0.223 182 L C 1.913 178.708 176.870 -0.124 0.000 1.113 182 L CA 0.886 55.645 54.840 -0.135 0.000 0.861 182 L CB -0.617 41.312 42.059 -0.215 0.000 1.012 182 L HN 0.297 nan 8.230 nan 0.000 0.461 183 A N 0.614 123.348 122.820 -0.142 0.000 1.908 183 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 183 A C 1.772 179.305 177.584 -0.085 0.000 1.181 183 A CA 1.624 53.592 52.037 -0.116 0.000 0.627 183 A CB -0.420 18.514 19.000 -0.112 0.000 0.818 183 A HN 0.436 nan 8.150 nan 0.000 0.445 184 N N -0.817 117.845 118.700 -0.064 0.000 1.942 184 N HA -0.240 4.499 4.740 -0.002 0.000 0.159 184 N C 0.900 176.376 175.510 -0.057 0.000 0.811 184 N CA 2.349 55.373 53.050 -0.044 0.000 0.859 184 N CB -0.818 37.677 38.487 0.013 0.000 0.940 184 N HN 0.525 nan 8.380 nan 0.000 1.040 185 F N -0.320 119.609 119.950 -0.035 0.000 2.647 185 F HA 0.281 4.807 4.527 -0.002 0.000 0.300 185 F C 1.503 177.285 175.800 -0.030 0.000 1.106 185 F CA -0.528 57.456 58.000 -0.027 0.000 1.313 185 F CB 0.267 39.257 39.000 -0.017 0.000 1.007 185 F HN 0.016 nan 8.300 nan 0.000 0.536 186 L N 1.040 122.333 121.223 0.116 0.000 2.187 186 L HA -0.188 4.151 4.340 -0.002 0.000 0.213 186 L C 1.512 178.412 176.870 0.050 0.000 1.100 186 L CA 2.157 57.032 54.840 0.058 0.000 0.765 186 L CB -0.505 41.535 42.059 -0.031 0.000 0.904 186 L HN 0.256 nan 8.230 nan 0.000 0.437 187 K N -2.346 118.041 120.400 -0.022 0.000 2.797 187 K HA 0.429 4.748 4.320 -0.002 0.000 0.234 187 K C 1.006 177.397 176.600 -0.347 0.000 1.805 187 K CA 0.230 56.462 56.287 -0.092 0.000 1.052 187 K CB -0.453 31.996 32.500 -0.085 0.000 2.129 187 K HN -0.107 nan 8.250 nan 0.000 0.412 188 R N 0.000 120.285 120.500 -0.358 0.000 2.786 188 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 188 R CA 0.000 55.802 56.100 -0.497 0.000 0.921 188 R CB 0.000 30.140 30.300 -0.266 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535