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 3ohi_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LDHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARSVS VEAELGTLGG IEXXXQNTVQ DATA SEQUENCE LTEPQDAKKF VELTGVDALA VAIGTSHGAY KFKSESDIRL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW YK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.335 177.300 0.059 0.000 1.155 2 P CA 0.000 63.127 63.100 0.045 0.000 0.800 2 P CB 0.000 31.726 31.700 0.043 0.000 0.726 3 L N 0.699 121.957 121.223 0.057 0.000 2.525 3 L HA 0.404 4.772 4.340 0.047 0.000 0.278 3 L C -0.201 176.726 176.870 0.095 0.000 1.218 3 L CA 0.298 55.178 54.840 0.066 0.000 0.878 3 L CB 0.010 42.103 42.059 0.056 0.000 1.127 3 L HN 0.665 nan 8.230 nan 0.000 0.492 4 C N 4.510 123.880 119.300 0.117 0.000 2.608 4 C HA 0.619 5.107 4.460 0.047 0.000 0.325 4 C C 0.459 175.556 174.990 0.178 0.000 1.147 4 C CA -0.084 59.034 59.018 0.167 0.000 1.359 4 C CB 0.746 28.611 27.740 0.209 0.000 1.912 4 C HN 1.059 nan 8.230 nan 0.000 0.466 5 T N 2.595 117.280 114.554 0.218 0.000 2.791 5 T HA 0.090 4.468 4.350 0.047 0.000 0.323 5 T C 0.977 175.802 174.700 0.209 0.000 1.082 5 T CA 0.005 62.256 62.100 0.252 0.000 1.084 5 T CB 0.450 69.553 68.868 0.391 0.000 0.992 5 T HN 0.767 nan 8.240 nan 0.000 0.547 6 L N 0.793 122.138 121.223 0.203 0.000 2.156 6 L HA 0.175 4.543 4.340 0.047 0.000 0.208 6 L C 2.984 179.902 176.870 0.080 0.000 1.095 6 L CA 1.416 56.327 54.840 0.119 0.000 0.770 6 L CB -0.775 41.352 42.059 0.113 0.000 0.914 6 L HN 0.813 nan 8.230 nan 0.000 0.439 7 R N -0.812 119.772 120.500 0.139 0.000 2.094 7 R HA -0.263 4.105 4.340 0.047 0.000 0.239 7 R C 2.383 178.593 176.300 -0.151 0.000 1.137 7 R CA 2.316 58.420 56.100 0.005 0.000 0.943 7 R CB -0.338 29.978 30.300 0.026 0.000 0.850 7 R HN 0.541 nan 8.270 nan 0.000 0.433 8 Q N -0.048 119.696 119.800 -0.092 0.000 2.079 8 Q HA -0.194 4.174 4.340 0.047 0.000 0.200 8 Q C 2.183 178.029 176.000 -0.257 0.000 0.974 8 Q CA 1.768 57.463 55.803 -0.180 0.000 0.840 8 Q CB -0.040 28.710 28.738 0.020 0.000 0.898 8 Q HN 0.383 nan 8.270 nan 0.000 0.430 9 M N -0.068 119.483 119.600 -0.081 0.000 2.086 9 M HA -0.173 4.335 4.480 0.047 0.000 0.261 9 M C 1.742 177.968 176.300 -0.123 0.000 1.067 9 M CA 1.438 56.716 55.300 -0.037 0.000 1.116 9 M CB 0.091 32.750 32.600 0.099 0.000 1.348 9 M HN 0.304 nan 8.290 nan 0.000 0.407 10 L N -1.340 119.807 121.223 -0.127 0.000 2.270 10 L HA 0.022 4.389 4.340 0.047 0.000 0.210 10 L C 2.540 179.276 176.870 -0.224 0.000 1.104 10 L CA 0.792 55.530 54.840 -0.170 0.000 0.804 10 L CB -1.239 40.745 42.059 -0.126 0.000 0.937 10 L HN 0.443 nan 8.230 nan 0.000 0.450 11 G N -0.017 108.644 108.800 -0.233 0.000 2.442 11 G HA2 -0.235 3.753 3.960 0.047 0.000 0.219 11 G HA3 -0.235 3.753 3.960 0.047 0.000 0.219 11 G C 1.497 176.228 174.900 -0.281 0.000 1.141 11 G CA 0.475 45.419 45.100 -0.261 0.000 0.763 11 G HN 0.286 nan 8.290 nan 0.000 0.554 12 E N 0.702 120.706 120.200 -0.327 0.000 2.072 12 E HA -0.001 4.377 4.350 0.047 0.000 0.190 12 E C 3.022 179.404 176.600 -0.363 0.000 0.982 12 E CA 0.846 57.095 56.400 -0.253 0.000 0.803 12 E CB -0.464 29.019 29.700 -0.361 0.000 0.755 12 E HN 0.342 nan 8.360 nan 0.000 0.453 13 A N 1.900 124.338 122.820 -0.636 0.000 1.917 13 A HA -0.253 4.095 4.320 0.047 0.000 0.219 13 A C 2.228 179.408 177.584 -0.673 0.000 1.182 13 A CA 1.912 53.234 52.037 -1.192 0.000 0.633 13 A CB -0.576 17.963 19.000 -0.767 0.000 0.819 13 A HN 0.116 nan 8.150 nan 0.000 0.448 14 R N 0.047 120.312 120.500 -0.392 0.000 2.070 14 R HA -0.193 4.175 4.340 0.047 0.000 0.233 14 R C 2.397 178.561 176.300 -0.226 0.000 1.137 14 R CA 2.044 57.988 56.100 -0.259 0.000 0.945 14 R CB -0.317 29.863 30.300 -0.200 0.000 0.845 14 R HN 0.625 nan 8.270 nan 0.000 0.430 15 K N -0.780 119.474 120.400 -0.243 0.000 2.152 15 K HA -0.182 4.166 4.320 0.047 0.000 0.206 15 K C 1.087 177.500 176.600 -0.312 0.000 1.048 15 K CA 1.657 57.783 56.287 -0.268 0.000 0.933 15 K CB -0.116 32.201 32.500 -0.305 0.000 0.721 15 K HN 0.429 nan 8.250 nan 0.000 0.447 16 H N 0.686 119.667 119.070 -0.148 0.000 2.551 16 H HA 0.182 4.765 4.556 0.046 0.000 0.271 16 H C -0.351 174.981 175.328 0.006 0.000 0.984 16 H CA 0.130 56.166 56.048 -0.020 0.000 1.164 16 H CB 0.433 30.255 29.762 0.099 0.000 1.437 16 H HN 0.155 nan 8.280 nan 0.000 0.550 17 K N 0.999 121.388 120.400 -0.018 0.000 3.974 17 K HA -0.229 4.119 4.320 0.047 0.000 0.280 17 K C -1.198 175.473 176.600 0.118 0.000 0.949 17 K CA 0.556 56.847 56.287 0.007 0.000 0.817 17 K CB -1.544 30.980 32.500 0.041 0.000 1.535 17 K HN 0.477 nan 8.250 nan 0.000 0.444 18 Y N -2.744 117.550 120.300 -0.011 0.000 2.655 18 Y HA 0.764 5.341 4.550 0.045 0.000 0.336 18 Y C 0.107 175.991 175.900 -0.027 0.000 1.154 18 Y CA -0.964 57.134 58.100 -0.004 0.000 1.055 18 Y CB 1.244 39.690 38.460 -0.023 0.000 1.295 18 Y HN 0.020 nan 8.280 nan 0.000 0.465 19 G N 0.243 109.187 108.800 0.239 0.000 2.481 19 G HA2 0.604 4.592 3.960 0.047 0.000 0.315 19 G HA3 0.604 4.592 3.960 0.047 0.000 0.315 19 G C -2.012 173.011 174.900 0.206 0.000 1.231 19 G CA -1.180 43.953 45.100 0.054 0.000 0.968 19 G HN 0.657 nan 8.290 nan 0.000 0.482 20 V N 0.438 120.391 119.914 0.066 0.000 2.459 20 V HA 0.691 4.839 4.120 0.047 0.000 0.295 20 V C 0.927 176.998 176.094 -0.038 0.000 1.029 20 V CA -0.611 61.763 62.300 0.123 0.000 0.874 20 V CB 1.427 33.317 31.823 0.112 0.000 0.985 20 V HN 0.973 nan 8.190 nan 0.000 0.438 21 G N 2.848 111.685 108.800 0.063 0.000 2.403 21 G HA2 0.533 4.521 3.960 0.047 0.000 0.259 21 G HA3 0.533 4.521 3.960 0.047 0.000 0.259 21 G C -0.050 174.357 174.900 -0.822 0.000 1.244 21 G CA 0.050 44.947 45.100 -0.337 0.000 0.849 21 G HN 1.157 nan 8.290 nan 0.000 0.532 22 A N 2.312 124.665 122.820 -0.777 0.000 2.256 22 A HA 0.717 5.065 4.320 0.047 0.000 0.317 22 A C -0.873 176.390 177.584 -0.535 0.000 1.318 22 A CA -0.609 51.102 52.037 -0.543 0.000 0.894 22 A CB 0.266 19.061 19.000 -0.341 0.000 1.165 22 A HN 0.526 nan 8.150 nan 0.000 0.525 23 F N 1.430 121.412 119.950 0.053 0.000 2.436 23 F HA 0.349 4.901 4.527 0.041 0.000 0.340 23 F C 0.424 176.262 175.800 0.063 0.000 1.113 23 F CA -0.803 57.233 58.000 0.060 0.000 1.022 23 F CB 1.388 40.422 39.000 0.056 0.000 1.128 23 F HN 0.534 nan 8.300 nan 0.000 0.466 24 N N 1.556 120.395 118.700 0.231 0.000 2.513 24 N HA 0.452 5.220 4.740 0.047 0.000 0.268 24 N C -0.925 174.681 175.510 0.161 0.000 1.180 24 N CA -0.317 52.837 53.050 0.174 0.000 0.948 24 N CB 1.101 39.678 38.487 0.150 0.000 1.083 24 N HN 0.440 nan 8.380 nan 0.000 0.455 25 V N -0.105 119.896 119.914 0.145 0.000 2.628 25 V HA 0.617 4.765 4.120 0.047 0.000 0.306 25 V C -0.033 176.144 176.094 0.137 0.000 1.045 25 V CA -0.666 61.712 62.300 0.130 0.000 0.905 25 V CB 2.208 34.105 31.823 0.123 0.000 0.997 25 V HN 0.635 nan 8.190 nan 0.000 0.436 26 N N 2.104 120.887 118.700 0.139 0.000 2.200 26 N HA 0.133 4.901 4.740 0.047 0.000 0.233 26 N C -0.224 175.442 175.510 0.260 0.000 1.236 26 N CA 0.716 53.880 53.050 0.190 0.000 0.845 26 N CB 0.876 39.415 38.487 0.085 0.000 1.257 26 N HN 0.989 nan 8.380 nan 0.000 0.472 27 N N -0.930 117.877 118.700 0.178 0.000 3.339 27 N HA 0.096 4.864 4.740 0.047 0.000 0.275 27 N C 0.237 175.805 175.510 0.095 0.000 1.514 27 N CA -0.586 52.553 53.050 0.149 0.000 0.879 27 N CB 0.606 39.203 38.487 0.183 0.000 1.557 27 N HN -0.219 nan 8.380 nan 0.000 0.524 28 M N -0.145 119.496 119.600 0.068 0.000 2.086 28 M HA -0.052 4.456 4.480 0.047 0.000 0.261 28 M C 0.680 177.002 176.300 0.036 0.000 1.067 28 M CA 2.056 57.386 55.300 0.049 0.000 1.116 28 M CB -0.217 32.402 32.600 0.032 0.000 1.348 28 M HN 0.681 nan 8.290 nan 0.000 0.407 29 E N 0.009 120.225 120.200 0.027 0.000 2.268 29 E HA -0.177 4.201 4.350 0.047 0.000 0.195 29 E C 1.920 178.527 176.600 0.011 0.000 0.995 29 E CA 1.059 57.465 56.400 0.010 0.000 0.836 29 E CB -0.052 29.648 29.700 -0.001 0.000 0.763 29 E HN 0.619 nan 8.360 nan 0.000 0.491 30 Q N -0.335 119.482 119.800 0.029 0.000 2.062 30 Q HA -0.033 4.335 4.340 0.047 0.000 0.196 30 Q C 2.005 178.018 176.000 0.022 0.000 0.967 30 Q CA 0.844 56.663 55.803 0.025 0.000 0.832 30 Q CB 0.013 28.781 28.738 0.051 0.000 0.899 30 Q HN 0.252 nan 8.270 nan 0.000 0.442 31 I N 0.918 121.515 120.570 0.044 0.000 2.208 31 I HA -0.328 3.870 4.170 0.047 0.000 0.245 31 I C 2.306 178.440 176.117 0.027 0.000 1.097 31 I CA 1.450 62.778 61.300 0.046 0.000 1.363 31 I CB -0.189 37.849 38.000 0.064 0.000 1.051 31 I HN 0.209 nan 8.210 nan 0.000 0.413 32 Q N 0.122 119.936 119.800 0.023 0.000 2.020 32 Q HA -0.145 4.223 4.340 0.047 0.000 0.202 32 Q C 2.462 178.452 176.000 -0.016 0.000 0.982 32 Q CA 1.621 57.435 55.803 0.018 0.000 0.838 32 Q CB -0.640 28.106 28.738 0.014 0.000 0.899 32 Q HN 0.650 nan 8.270 nan 0.000 0.423 33 G N 1.249 110.028 108.800 -0.035 0.000 2.529 33 G HA2 -0.297 3.691 3.960 0.047 0.000 0.219 33 G HA3 -0.297 3.691 3.960 0.047 0.000 0.219 33 G C 1.395 176.221 174.900 -0.124 0.000 1.177 33 G CA 1.211 46.267 45.100 -0.073 0.000 0.773 33 G HN 0.243 nan 8.290 nan 0.000 0.573 34 I N 0.479 120.963 120.570 -0.144 0.000 2.163 34 I HA -0.201 3.997 4.170 0.047 0.000 0.243 34 I C 2.919 178.942 176.117 -0.156 0.000 1.085 34 I CA 1.162 62.323 61.300 -0.231 0.000 1.347 34 I CB -0.132 37.759 38.000 -0.180 0.000 1.044 34 I HN 0.115 nan 8.210 nan 0.000 0.408 35 M N 0.055 119.605 119.600 -0.083 0.000 2.229 35 M HA -0.188 4.320 4.480 0.047 0.000 0.264 35 M C 2.303 178.504 176.300 -0.165 0.000 1.063 35 M CA 1.507 56.746 55.300 -0.102 0.000 1.114 35 M CB -1.107 31.487 32.600 -0.010 0.000 1.387 35 M HN 0.215 nan 8.290 nan 0.000 0.420 36 K N 0.514 120.854 120.400 -0.099 0.000 2.097 36 K HA -0.096 4.252 4.320 0.047 0.000 0.206 36 K C 1.939 178.468 176.600 -0.117 0.000 1.049 36 K CA 1.464 57.697 56.287 -0.091 0.000 0.933 36 K CB 0.041 32.512 32.500 -0.049 0.000 0.717 36 K HN 0.204 nan 8.250 nan 0.000 0.442 37 A N 0.863 123.603 122.820 -0.133 0.000 1.854 37 A HA -0.097 4.250 4.320 0.047 0.000 0.214 37 A C 2.257 179.770 177.584 -0.118 0.000 1.192 37 A CA 1.671 53.627 52.037 -0.135 0.000 0.611 37 A CB -0.878 18.010 19.000 -0.186 0.000 0.832 37 A HN 0.282 nan 8.150 nan 0.000 0.442 38 V N -2.261 117.584 119.914 -0.115 0.000 2.626 38 V HA -0.122 4.026 4.120 0.047 0.000 0.252 38 V C 2.130 178.158 176.094 -0.110 0.000 1.067 38 V CA 1.939 64.196 62.300 -0.072 0.000 1.081 38 V CB -1.155 30.666 31.823 -0.005 0.000 0.686 38 V HN 0.183 nan 8.190 nan 0.000 0.468 39 V N 0.658 120.461 119.914 -0.186 0.000 2.270 39 V HA -0.314 3.834 4.120 0.047 0.000 0.245 39 V C 2.800 178.821 176.094 -0.122 0.000 1.043 39 V CA 2.659 64.829 62.300 -0.217 0.000 1.014 39 V CB -0.852 30.731 31.823 -0.400 0.000 0.645 39 V HN 0.688 nan 8.190 nan 0.000 0.447 40 Q N -0.268 119.470 119.800 -0.104 0.000 2.135 40 Q HA -0.186 4.182 4.340 0.047 0.000 0.204 40 Q C 1.829 177.787 176.000 -0.070 0.000 0.981 40 Q CA 1.795 57.554 55.803 -0.074 0.000 0.856 40 Q CB -0.098 28.599 28.738 -0.068 0.000 0.902 40 Q HN 0.644 nan 8.270 nan 0.000 0.425 41 L N 0.270 121.449 121.223 -0.074 0.000 2.628 41 L HA 0.179 4.547 4.340 0.047 0.000 0.229 41 L C -0.119 176.708 176.870 -0.072 0.000 1.137 41 L CA -0.101 54.698 54.840 -0.068 0.000 0.909 41 L CB 0.093 42.117 42.059 -0.059 0.000 1.137 41 L HN 0.098 nan 8.230 nan 0.000 0.470 42 K N 0.578 120.933 120.400 -0.074 0.000 3.278 42 K HA -0.189 4.158 4.320 0.047 0.000 0.270 42 K C 0.220 176.784 176.600 -0.062 0.000 0.955 42 K CA 0.433 56.675 56.287 -0.075 0.000 0.723 42 K CB -1.528 30.920 32.500 -0.086 0.000 1.382 42 K HN 0.304 nan 8.250 nan 0.000 0.461 43 S N 0.723 116.404 115.700 -0.033 0.000 2.549 43 S HA 0.561 5.059 4.470 0.047 0.000 0.297 43 S C -2.261 172.369 174.600 0.050 0.000 1.115 43 S CA -1.788 56.422 58.200 0.017 0.000 1.059 43 S CB 1.251 64.478 63.200 0.045 0.000 1.046 43 S HN 0.087 nan 8.310 nan 0.000 0.506 44 P HA 0.282 nan 4.420 nan 0.000 0.272 44 P C -1.012 176.381 177.300 0.155 0.000 1.240 44 P CA -0.393 62.791 63.100 0.139 0.000 0.791 44 P CB 0.773 32.620 31.700 0.246 0.000 0.978 45 V N 1.791 121.791 119.914 0.143 0.000 2.971 45 V HA 0.463 4.611 4.120 0.047 0.000 0.309 45 V C -0.956 175.206 176.094 0.113 0.000 1.130 45 V CA -0.975 61.421 62.300 0.161 0.000 0.964 45 V CB 2.073 34.001 31.823 0.176 0.000 1.029 45 V HN 0.270 nan 8.190 nan 0.000 0.427 46 I N 6.326 126.941 120.570 0.076 0.000 2.362 46 I HA 0.455 4.653 4.170 0.047 0.000 0.289 46 I C -0.442 175.721 176.117 0.077 0.000 0.994 46 I CA -0.123 61.194 61.300 0.029 0.000 1.158 46 I CB 1.587 39.540 38.000 -0.078 0.000 1.315 46 I HN 0.378 nan 8.210 nan 0.000 0.451 47 L N 7.412 128.685 121.223 0.083 0.000 2.257 47 L HA 0.458 4.826 4.340 0.047 0.000 0.290 47 L C -0.185 176.729 176.870 0.074 0.000 1.044 47 L CA -0.564 54.334 54.840 0.096 0.000 0.810 47 L CB 0.753 42.847 42.059 0.058 0.000 1.193 47 L HN 0.624 nan 8.230 nan 0.000 0.425 48 Q N 2.444 122.315 119.800 0.119 0.000 2.342 48 Q HA 0.621 4.989 4.340 0.047 0.000 0.267 48 Q C -1.368 174.733 176.000 0.168 0.000 1.038 48 Q CA -0.843 55.056 55.803 0.161 0.000 0.832 48 Q CB 2.358 31.235 28.738 0.232 0.000 1.323 48 Q HN 0.468 nan 8.270 nan 0.000 0.448 49 C N 2.417 121.849 119.300 0.221 0.000 2.319 49 C HA 0.562 5.050 4.460 0.047 0.000 0.323 49 C C 0.565 175.684 174.990 0.215 0.000 1.277 49 C CA -0.560 58.606 59.018 0.247 0.000 1.517 49 C CB 0.630 28.592 27.740 0.371 0.000 2.206 49 C HN 0.959 nan 8.230 nan 0.000 0.486 50 S N 3.308 119.113 115.700 0.174 0.000 2.608 50 S HA 0.277 4.775 4.470 0.047 0.000 0.261 50 S C 1.023 175.696 174.600 0.121 0.000 1.314 50 S CA -0.399 57.892 58.200 0.151 0.000 0.992 50 S CB 0.783 64.066 63.200 0.139 0.000 0.935 50 S HN 0.741 nan 8.310 nan 0.000 0.564 51 R N 0.636 121.192 120.500 0.092 0.000 2.081 51 R HA 0.021 4.389 4.340 0.047 0.000 0.235 51 R C 2.523 178.867 176.300 0.073 0.000 1.131 51 R CA 1.434 57.572 56.100 0.062 0.000 0.960 51 R CB -1.078 29.246 30.300 0.040 0.000 0.856 51 R HN 0.855 nan 8.270 nan 0.000 0.436 52 G N 0.095 108.939 108.800 0.072 0.000 2.443 52 G HA2 -0.199 3.789 3.960 0.047 0.000 0.219 52 G HA3 -0.199 3.789 3.960 0.047 0.000 0.219 52 G C 1.427 176.395 174.900 0.114 0.000 1.131 52 G CA 0.644 45.788 45.100 0.073 0.000 0.775 52 G HN 0.406 nan 8.290 nan 0.000 0.547 53 A N 0.222 123.118 122.820 0.127 0.000 2.016 53 A HA 0.290 4.638 4.320 0.047 0.000 0.217 53 A C 2.314 180.022 177.584 0.208 0.000 1.162 53 A CA 0.610 52.754 52.037 0.179 0.000 0.662 53 A CB -0.204 18.892 19.000 0.161 0.000 0.812 53 A HN 0.338 nan 8.150 nan 0.000 0.450 54 L N -0.584 120.736 121.223 0.162 0.000 2.109 54 L HA -0.130 4.238 4.340 0.047 0.000 0.207 54 L C 2.580 179.528 176.870 0.130 0.000 1.086 54 L CA 1.527 56.453 54.840 0.142 0.000 0.760 54 L CB -0.278 41.840 42.059 0.099 0.000 0.910 54 L HN 0.410 nan 8.230 nan 0.000 0.437 55 K N -0.234 120.242 120.400 0.127 0.000 1.973 55 K HA -0.266 4.082 4.320 0.047 0.000 0.210 55 K C 2.323 179.014 176.600 0.151 0.000 1.045 55 K CA 1.697 58.054 56.287 0.116 0.000 0.937 55 K CB -0.433 32.128 32.500 0.101 0.000 0.721 55 K HN 0.066 nan 8.250 nan 0.000 0.438 56 Y N 1.713 122.041 120.300 0.048 0.000 2.172 56 Y HA -0.289 4.289 4.550 0.048 0.000 0.280 56 Y C 1.738 177.662 175.900 0.039 0.000 1.209 56 Y CA 2.203 60.327 58.100 0.039 0.000 1.171 56 Y CB -0.232 38.252 38.460 0.041 0.000 0.965 56 Y HN 0.237 nan 8.280 nan 0.000 0.520 57 S N -1.492 114.226 115.700 0.031 0.000 2.754 57 S HA 0.180 4.678 4.470 0.047 0.000 0.247 57 S C -0.220 174.470 174.600 0.151 0.000 1.031 57 S CA 0.038 58.234 58.200 -0.006 0.000 1.014 57 S CB -0.143 63.115 63.200 0.098 0.000 0.918 57 S HN 0.451 nan 8.310 nan 0.000 0.519 58 D N 1.929 122.398 120.400 0.115 0.000 2.733 58 D HA -0.314 4.354 4.640 0.047 0.000 0.232 58 D C 0.927 177.304 176.300 0.129 0.000 1.161 58 D CA 1.254 55.332 54.000 0.130 0.000 0.653 58 D CB -1.997 38.905 40.800 0.169 0.000 1.052 58 D HN 0.644 nan 8.370 nan 0.000 0.424 59 M N -2.876 116.800 119.600 0.128 0.000 2.760 59 M HA -0.415 4.093 4.480 0.047 0.000 0.130 59 M C 1.657 178.024 176.300 0.112 0.000 0.719 59 M CA 2.557 57.924 55.300 0.112 0.000 0.496 59 M CB -1.573 31.066 32.600 0.064 0.000 1.854 59 M HN 0.322 nan 8.290 nan 0.000 0.250 60 I N 0.204 120.804 120.570 0.050 0.000 2.226 60 I HA -0.203 3.995 4.170 0.047 0.000 0.245 60 I C 2.085 178.179 176.117 -0.038 0.000 1.100 60 I CA 1.993 63.274 61.300 -0.032 0.000 1.374 60 I CB -0.327 37.589 38.000 -0.139 0.000 1.057 60 I HN 0.355 nan 8.210 nan 0.000 0.413 61 Y N -0.370 119.948 120.300 0.031 0.000 2.114 61 Y HA -0.270 4.312 4.550 0.053 0.000 0.282 61 Y C 2.349 178.278 175.900 0.047 0.000 1.165 61 Y CA 1.962 60.077 58.100 0.025 0.000 1.148 61 Y CB -0.872 37.588 38.460 -0.000 0.000 0.972 61 Y HN 0.211 nan 8.280 nan 0.000 0.504 62 L N 0.564 121.923 121.223 0.227 0.000 2.093 62 L HA -0.148 4.220 4.340 0.047 0.000 0.208 62 L C 2.345 179.308 176.870 0.154 0.000 1.085 62 L CA 1.673 56.623 54.840 0.183 0.000 0.755 62 L CB -0.843 41.334 42.059 0.198 0.000 0.904 62 L HN 0.142 nan 8.230 nan 0.000 0.435 63 K N -0.645 119.846 120.400 0.152 0.000 2.020 63 K HA -0.229 4.119 4.320 0.047 0.000 0.212 63 K C 2.076 178.728 176.600 0.087 0.000 1.050 63 K CA 1.594 57.963 56.287 0.137 0.000 0.929 63 K CB -0.024 32.546 32.500 0.115 0.000 0.714 63 K HN 0.180 nan 8.250 nan 0.000 0.443 64 K N 0.648 121.089 120.400 0.068 0.000 2.155 64 K HA -0.070 4.278 4.320 0.047 0.000 0.203 64 K C 2.224 178.859 176.600 0.058 0.000 1.052 64 K CA 0.889 57.204 56.287 0.046 0.000 0.948 64 K CB -0.146 32.363 32.500 0.015 0.000 0.728 64 K HN 0.268 nan 8.250 nan 0.000 0.448 65 L N 0.446 121.718 121.223 0.082 0.000 2.012 65 L HA -0.261 4.107 4.340 0.047 0.000 0.210 65 L C 2.711 179.617 176.870 0.060 0.000 1.073 65 L CA 1.120 56.006 54.840 0.075 0.000 0.748 65 L CB -0.764 41.351 42.059 0.092 0.000 0.891 65 L HN 0.184 nan 8.230 nan 0.000 0.431 66 C N 0.077 119.410 119.300 0.055 0.000 2.413 66 C HA -0.157 4.331 4.460 0.047 0.000 0.276 66 C C 2.641 177.649 174.990 0.030 0.000 1.248 66 C CA 0.737 59.773 59.018 0.031 0.000 1.742 66 C CB -0.875 26.860 27.740 -0.008 0.000 2.017 66 C HN 0.527 nan 8.230 nan 0.000 0.481 67 E N 1.123 121.342 120.200 0.033 0.000 2.085 67 E HA -0.206 4.172 4.350 0.047 0.000 0.194 67 E C 2.353 178.967 176.600 0.023 0.000 0.994 67 E CA 1.464 57.881 56.400 0.028 0.000 0.801 67 E CB -0.329 29.387 29.700 0.027 0.000 0.743 67 E HN 0.706 nan 8.360 nan 0.000 0.453 68 A N 1.301 124.136 122.820 0.025 0.000 1.972 68 A HA -0.041 4.307 4.320 0.047 0.000 0.219 68 A C 2.315 179.906 177.584 0.012 0.000 1.169 68 A CA 1.557 53.601 52.037 0.013 0.000 0.635 68 A CB -0.348 18.663 19.000 0.018 0.000 0.810 68 A HN 0.286 nan 8.150 nan 0.000 0.446 69 A N -0.640 122.206 122.820 0.044 0.000 1.935 69 A HA 0.211 4.559 4.320 0.047 0.000 0.214 69 A C 2.053 179.693 177.584 0.093 0.000 1.178 69 A CA 0.904 52.996 52.037 0.092 0.000 0.640 69 A CB -0.403 18.664 19.000 0.112 0.000 0.825 69 A HN 0.418 nan 8.150 nan 0.000 0.447 70 L N -0.592 120.665 121.223 0.058 0.000 2.141 70 L HA -0.168 4.200 4.340 0.047 0.000 0.209 70 L C 2.595 179.486 176.870 0.035 0.000 1.094 70 L CA 1.856 56.726 54.840 0.051 0.000 0.763 70 L CB -0.196 41.884 42.059 0.036 0.000 0.908 70 L HN 0.674 nan 8.230 nan 0.000 0.437 71 E N 0.232 120.438 120.200 0.010 0.000 2.190 71 E HA -0.192 4.186 4.350 0.047 0.000 0.191 71 E C 2.189 178.755 176.600 -0.056 0.000 0.978 71 E CA 0.392 56.784 56.400 -0.013 0.000 0.839 71 E CB 0.192 29.883 29.700 -0.014 0.000 0.787 71 E HN 0.253 nan 8.360 nan 0.000 0.473 72 K N -0.378 119.957 120.400 -0.107 0.000 2.155 72 K HA -0.087 4.261 4.320 0.047 0.000 0.203 72 K C 0.181 176.543 176.600 -0.396 0.000 1.052 72 K CA 0.858 56.975 56.287 -0.283 0.000 0.948 72 K CB 0.166 32.429 32.500 -0.395 0.000 0.728 72 K HN 0.208 nan 8.250 nan 0.000 0.448 73 H N 0.303 119.372 119.070 -0.001 0.000 2.348 73 H HA 0.169 4.751 4.556 0.044 0.000 0.232 73 H C -2.119 173.207 175.328 -0.003 0.000 1.419 73 H CA -1.865 54.181 56.048 -0.004 0.000 1.416 73 H CB 1.482 31.243 29.762 -0.002 0.000 1.510 73 H HN 0.218 nan 8.280 nan 0.000 0.507 74 P HA -0.090 nan 4.420 nan 0.000 0.226 74 P C 0.676 177.998 177.300 0.036 0.000 1.153 74 P CA 0.788 63.913 63.100 0.042 0.000 0.777 74 P CB 0.641 32.352 31.700 0.018 0.000 0.794 75 D N -0.425 120.000 120.400 0.043 0.000 2.144 75 D HA -0.042 4.626 4.640 0.047 0.000 0.200 75 D C 0.827 177.119 176.300 -0.013 0.000 0.978 75 D CA 0.783 54.789 54.000 0.011 0.000 0.833 75 D CB -0.137 40.673 40.800 0.016 0.000 0.961 75 D HN 0.092 nan 8.370 nan 0.000 0.470 76 I N 1.916 122.493 120.570 0.011 0.000 2.416 76 I HA 0.184 4.382 4.170 0.047 0.000 0.288 76 I C -2.234 173.885 176.117 0.004 0.000 1.051 76 I CA -2.864 58.431 61.300 -0.008 0.000 1.375 76 I CB 0.383 38.380 38.000 -0.005 0.000 1.407 76 I HN -0.224 nan 8.210 nan 0.000 0.516 77 P HA 0.329 nan 4.420 nan 0.000 0.271 77 P C -0.532 176.818 177.300 0.084 0.000 1.226 77 P CA 0.093 63.218 63.100 0.041 0.000 0.765 77 P CB 0.520 32.249 31.700 0.048 0.000 0.835 78 I N 3.171 123.794 120.570 0.088 0.000 2.503 78 I HA 0.200 4.398 4.170 0.047 0.000 0.282 78 I C -0.237 175.924 176.117 0.073 0.000 1.059 78 I CA -0.751 60.595 61.300 0.078 0.000 1.081 78 I CB 1.519 39.557 38.000 0.062 0.000 1.210 78 I HN 0.332 nan 8.210 nan 0.000 0.450 79 C N 8.208 127.554 119.300 0.077 0.000 2.325 79 C HA 0.530 5.018 4.460 0.047 0.000 0.347 79 C C 0.206 175.211 174.990 0.025 0.000 1.263 79 C CA -0.546 58.515 59.018 0.072 0.000 1.806 79 C CB -0.499 27.296 27.740 0.092 0.000 2.405 79 C HN 0.533 nan 8.230 nan 0.000 0.537 80 I N 6.371 126.913 120.570 -0.047 0.000 2.352 80 I HA 0.287 4.485 4.170 0.047 0.000 0.290 80 I C 0.114 176.139 176.117 -0.152 0.000 1.036 80 I CA 0.379 61.522 61.300 -0.263 0.000 1.336 80 I CB 0.214 37.886 38.000 -0.546 0.000 1.407 80 I HN 0.791 nan 8.210 nan 0.000 0.497 81 H N 5.914 124.882 119.070 -0.169 0.000 2.689 81 H HA 0.460 5.043 4.556 0.046 0.000 0.346 81 H C -1.161 174.357 175.328 0.316 0.000 1.037 81 H CA -0.790 55.326 56.048 0.114 0.000 1.234 81 H CB 1.649 31.448 29.762 0.061 0.000 1.572 81 H HN 0.487 nan 8.280 nan 0.000 0.524 82 L N 4.714 125.970 121.223 0.055 0.000 2.385 82 L HA 0.227 4.595 4.340 0.047 0.000 0.281 82 L C -0.415 176.274 176.870 -0.301 0.000 1.106 82 L CA 0.021 54.869 54.840 0.014 0.000 0.856 82 L CB -0.051 41.968 42.059 -0.066 0.000 1.186 82 L HN 0.704 nan 8.230 nan 0.000 0.453 83 D N 4.074 124.446 120.400 -0.047 0.000 2.304 83 D HA 0.151 4.819 4.640 0.047 0.000 0.250 83 D C 0.157 176.491 176.300 0.056 0.000 1.107 83 D CA 0.477 54.474 54.000 -0.004 0.000 0.885 83 D CB 0.359 41.222 40.800 0.104 0.000 1.192 83 D HN 0.591 nan 8.370 nan 0.000 0.436 84 H N 1.298 120.447 119.070 0.132 0.000 2.692 84 H HA -0.139 4.445 4.556 0.045 0.000 0.316 84 H C 0.510 175.860 175.328 0.037 0.000 1.176 84 H CA 0.875 56.979 56.048 0.092 0.000 1.142 84 H CB -1.662 28.156 29.762 0.093 0.000 1.475 84 H HN 0.475 nan 8.280 nan 0.000 0.423 85 G N 1.376 110.227 108.800 0.085 0.000 2.272 85 G HA2 0.125 4.113 3.960 0.047 0.000 0.247 85 G HA3 0.125 4.113 3.960 0.047 0.000 0.247 85 G C 1.095 176.032 174.900 0.061 0.000 1.272 85 G CA 0.311 45.434 45.100 0.039 0.000 0.921 85 G HN 0.453 nan 8.290 nan 0.000 0.495 86 D N 0.855 121.282 120.400 0.045 0.000 2.201 86 D HA -0.034 4.634 4.640 0.047 0.000 0.209 86 D C 1.514 177.837 176.300 0.038 0.000 0.961 86 D CA 1.179 55.209 54.000 0.050 0.000 0.861 86 D CB -0.474 40.348 40.800 0.037 0.000 0.997 86 D HN 0.499 nan 8.370 nan 0.000 0.486 87 T N -2.345 112.211 114.554 0.003 0.000 2.938 87 T HA 0.398 4.776 4.350 0.047 0.000 0.285 87 T C 0.944 175.611 174.700 -0.055 0.000 1.028 87 T CA -0.797 61.291 62.100 -0.021 0.000 1.005 87 T CB 1.739 70.587 68.868 -0.034 0.000 1.157 87 T HN -0.001 nan 8.240 nan 0.000 0.550 88 L N -0.037 121.137 121.223 -0.082 0.000 2.291 88 L HA 0.218 4.586 4.340 0.047 0.000 0.214 88 L C 2.065 178.811 176.870 -0.206 0.000 1.120 88 L CA 1.718 56.474 54.840 -0.139 0.000 0.799 88 L CB -0.899 41.073 42.059 -0.144 0.000 0.925 88 L HN 0.714 nan 8.230 nan 0.000 0.446 89 E N -0.458 119.648 120.200 -0.156 0.000 2.140 89 E HA -0.061 4.316 4.350 0.047 0.000 0.191 89 E C 2.402 178.916 176.600 -0.142 0.000 0.973 89 E CA 1.137 57.439 56.400 -0.164 0.000 0.829 89 E CB -0.255 29.378 29.700 -0.112 0.000 0.781 89 E HN 0.675 nan 8.360 nan 0.000 0.466 90 S N -0.162 115.474 115.700 -0.108 0.000 2.400 90 S HA -0.158 4.340 4.470 0.047 0.000 0.232 90 S C 2.096 176.616 174.600 -0.133 0.000 1.025 90 S CA 1.168 59.308 58.200 -0.100 0.000 0.993 90 S CB -0.612 62.550 63.200 -0.063 0.000 0.808 90 S HN 0.057 nan 8.310 nan 0.000 0.478 91 V N 2.400 122.232 119.914 -0.138 0.000 2.270 91 V HA -0.154 3.994 4.120 0.047 0.000 0.245 91 V C 2.706 178.722 176.094 -0.130 0.000 1.043 91 V CA 1.980 64.203 62.300 -0.128 0.000 1.014 91 V CB -0.701 31.067 31.823 -0.092 0.000 0.645 91 V HN 0.490 nan 8.190 nan 0.000 0.447 92 K N -0.344 119.924 120.400 -0.221 0.000 2.034 92 K HA -0.299 4.049 4.320 0.047 0.000 0.214 92 K C 2.236 178.795 176.600 -0.069 0.000 1.051 92 K CA 2.140 58.327 56.287 -0.167 0.000 0.931 92 K CB -0.481 31.831 32.500 -0.314 0.000 0.715 92 K HN 0.330 nan 8.250 nan 0.000 0.446 93 M N 0.842 120.374 119.600 -0.114 0.000 2.143 93 M HA -0.214 4.294 4.480 0.047 0.000 0.258 93 M C 1.995 178.191 176.300 -0.174 0.000 1.071 93 M CA 2.157 57.389 55.300 -0.112 0.000 1.088 93 M CB -0.417 32.116 32.600 -0.112 0.000 1.360 93 M HN 0.203 nan 8.290 nan 0.000 0.404 94 A N 0.301 122.948 122.820 -0.289 0.000 1.911 94 A HA 0.046 4.394 4.320 0.047 0.000 0.212 94 A C 1.984 179.351 177.584 -0.361 0.000 1.189 94 A CA 0.625 52.279 52.037 -0.638 0.000 0.639 94 A CB -0.564 17.805 19.000 -1.051 0.000 0.839 94 A HN 0.565 nan 8.150 nan 0.000 0.449 95 I N 0.489 121.003 120.570 -0.093 0.000 2.300 95 I HA -0.273 3.925 4.170 0.047 0.000 0.252 95 I C 1.397 177.567 176.117 0.089 0.000 1.119 95 I CA 1.721 63.071 61.300 0.085 0.000 1.384 95 I CB -0.701 37.393 38.000 0.157 0.000 1.062 95 I HN 0.287 nan 8.210 nan 0.000 0.426 96 D N 0.734 121.159 120.400 0.043 0.000 2.249 96 D HA 0.048 4.716 4.640 0.047 0.000 0.205 96 D C 1.872 178.209 176.300 0.061 0.000 0.962 96 D CA 0.597 54.628 54.000 0.052 0.000 0.860 96 D CB 0.112 40.934 40.800 0.037 0.000 0.955 96 D HN 0.315 nan 8.370 nan 0.000 0.505 97 L N 0.543 121.800 121.223 0.056 0.000 2.747 97 L HA 0.134 4.502 4.340 0.047 0.000 0.248 97 L C 1.184 178.222 176.870 0.280 0.000 1.191 97 L CA -0.053 54.871 54.840 0.141 0.000 1.003 97 L CB -0.703 41.438 42.059 0.136 0.000 1.235 97 L HN 0.029 nan 8.230 nan 0.000 0.426 98 G N -0.059 108.870 108.800 0.216 0.000 2.258 98 G HA2 -0.332 3.655 3.960 0.047 0.000 0.274 98 G HA3 -0.332 3.655 3.960 0.047 0.000 0.274 98 G C 0.249 175.332 174.900 0.305 0.000 1.021 98 G CA -0.102 45.127 45.100 0.215 0.000 0.798 98 G HN 0.352 nan 8.290 nan 0.000 0.507 99 F N 0.492 120.480 119.950 0.064 0.000 2.506 99 F HA 0.274 4.811 4.527 0.016 0.000 0.351 99 F C 1.932 177.786 175.800 0.090 0.000 1.136 99 F CA 0.193 58.239 58.000 0.077 0.000 1.298 99 F CB 0.981 40.020 39.000 0.065 0.000 1.145 99 F HN 0.197 nan 8.300 nan 0.000 0.593 100 S N -0.013 115.815 115.700 0.214 0.000 2.548 100 S HA 0.151 4.649 4.470 0.047 0.000 0.215 100 S C 0.251 174.995 174.600 0.240 0.000 0.976 100 S CA 0.069 58.383 58.200 0.190 0.000 0.908 100 S CB 0.317 63.601 63.200 0.141 0.000 0.781 100 S HN 0.501 nan 8.310 nan 0.000 0.519 101 S N 0.223 116.100 115.700 0.295 0.000 2.556 101 S HA 0.556 5.054 4.470 0.047 0.000 0.280 101 S C -1.332 173.425 174.600 0.262 0.000 1.141 101 S CA -0.288 58.113 58.200 0.336 0.000 0.883 101 S CB 1.253 64.713 63.200 0.434 0.000 1.103 101 S HN 1.002 nan 8.310 nan 0.000 0.453 102 V N 2.378 122.392 119.914 0.166 0.000 2.876 102 V HA 0.744 4.892 4.120 0.047 0.000 0.312 102 V C -0.496 175.595 176.094 -0.005 0.000 1.085 102 V CA -0.932 61.345 62.300 -0.039 0.000 0.945 102 V CB 1.926 33.761 31.823 0.019 0.000 1.017 102 V HN 0.994 nan 8.190 nan 0.000 0.428 103 M N 4.819 124.335 119.600 -0.140 0.000 2.238 103 M HA 0.541 5.049 4.480 0.047 0.000 0.350 103 M C -1.385 174.929 176.300 0.024 0.000 1.138 103 M CA -0.774 54.549 55.300 0.039 0.000 1.040 103 M CB 1.431 34.080 32.600 0.083 0.000 1.639 103 M HN 0.833 nan 8.290 nan 0.000 0.451 104 I N 5.279 125.880 120.570 0.050 0.000 2.328 104 I HA 0.239 4.437 4.170 0.047 0.000 0.287 104 I C -1.073 175.087 176.117 0.071 0.000 1.012 104 I CA -0.104 61.226 61.300 0.050 0.000 1.195 104 I CB 1.032 39.052 38.000 0.033 0.000 1.350 104 I HN 0.645 nan 8.210 nan 0.000 0.464 105 D N 7.043 127.497 120.400 0.091 0.000 2.500 105 D HA 0.394 5.062 4.640 0.047 0.000 0.219 105 D C 0.277 176.622 176.300 0.075 0.000 1.137 105 D CA -0.178 53.879 54.000 0.095 0.000 0.946 105 D CB 0.811 41.734 40.800 0.204 0.000 1.022 105 D HN 0.560 nan 8.370 nan 0.000 0.518 106 A N 2.491 125.350 122.820 0.064 0.000 2.708 106 A HA 0.151 4.499 4.320 0.047 0.000 0.293 106 A C 1.591 179.170 177.584 -0.007 0.000 1.303 106 A CA -0.032 52.072 52.037 0.112 0.000 0.949 106 A CB -0.268 18.854 19.000 0.203 0.000 1.121 106 A HN 0.410 nan 8.150 nan 0.000 0.542 107 S N -0.994 114.639 115.700 -0.113 0.000 2.522 107 S HA -0.074 4.424 4.470 0.047 0.000 0.227 107 S C 1.214 175.610 174.600 -0.340 0.000 0.986 107 S CA 0.837 58.895 58.200 -0.236 0.000 0.929 107 S CB -0.562 62.462 63.200 -0.292 0.000 0.769 107 S HN 0.668 nan 8.310 nan 0.000 0.529 108 H N 0.378 119.312 119.070 -0.227 0.000 2.575 108 H HA 0.263 4.846 4.556 0.046 0.000 0.267 108 H C -0.019 175.151 175.328 -0.263 0.000 0.966 108 H CA 0.160 56.058 56.048 -0.251 0.000 1.165 108 H CB 0.117 29.707 29.762 -0.287 0.000 1.433 108 H HN 0.514 nan 8.280 nan 0.000 0.544 109 H N 1.230 120.345 119.070 0.074 0.000 2.482 109 H HA 0.180 4.763 4.556 0.046 0.000 0.344 109 H C -1.829 173.525 175.328 0.045 0.000 1.151 109 H CA -2.373 53.708 56.048 0.055 0.000 1.300 109 H CB 0.540 30.327 29.762 0.043 0.000 1.494 109 H HN 0.096 nan 8.280 nan 0.000 0.542 110 P HA -0.147 nan 4.420 nan 0.000 0.269 110 P C 1.116 178.536 177.300 0.201 0.000 1.205 110 P CA 0.189 63.390 63.100 0.167 0.000 0.780 110 P CB 0.645 32.433 31.700 0.146 0.000 0.858 111 F N 1.927 121.925 119.950 0.080 0.000 2.032 111 F HA -0.318 4.238 4.527 0.048 0.000 0.297 111 F C 1.860 177.743 175.800 0.137 0.000 1.125 111 F CA 2.340 60.410 58.000 0.117 0.000 1.202 111 F CB -0.545 38.512 39.000 0.095 0.000 0.958 111 F HN 0.241 nan 8.300 nan 0.000 0.491 112 D N -0.314 120.300 120.400 0.355 0.000 2.144 112 D HA -0.184 4.484 4.640 0.047 0.000 0.199 112 D C 2.110 178.457 176.300 0.078 0.000 0.984 112 D CA 1.521 55.652 54.000 0.218 0.000 0.834 112 D CB -0.378 40.533 40.800 0.185 0.000 0.955 112 D HN 0.431 nan 8.370 nan 0.000 0.465 113 E N 0.335 120.580 120.200 0.075 0.000 2.152 113 E HA -0.125 4.253 4.350 0.047 0.000 0.192 113 E C 1.754 178.372 176.600 0.029 0.000 0.983 113 E CA 0.671 57.082 56.400 0.019 0.000 0.818 113 E CB -0.099 29.599 29.700 -0.003 0.000 0.758 113 E HN 0.024 nan 8.360 nan 0.000 0.467 114 N N 0.033 118.780 118.700 0.079 0.000 2.058 114 N HA -0.142 4.626 4.740 0.047 0.000 0.191 114 N C 1.728 177.277 175.510 0.066 0.000 1.037 114 N CA 1.698 54.810 53.050 0.103 0.000 0.848 114 N CB -0.288 38.243 38.487 0.074 0.000 1.021 114 N HN 0.132 nan 8.380 nan 0.000 0.422 115 V N 1.648 121.515 119.914 -0.078 0.000 2.407 115 V HA -0.161 3.987 4.120 0.047 0.000 0.248 115 V C 2.710 178.690 176.094 -0.191 0.000 1.055 115 V CA 1.771 63.889 62.300 -0.303 0.000 1.049 115 V CB -0.571 31.025 31.823 -0.377 0.000 0.662 115 V HN 0.389 nan 8.190 nan 0.000 0.455 116 R N 0.232 120.675 120.500 -0.095 0.000 2.057 116 R HA -0.080 4.288 4.340 0.047 0.000 0.229 116 R C 2.347 178.607 176.300 -0.067 0.000 1.136 116 R CA 1.761 57.817 56.100 -0.073 0.000 0.952 116 R CB -0.338 29.934 30.300 -0.047 0.000 0.848 116 R HN 0.428 nan 8.270 nan 0.000 0.430 117 I N 0.949 121.491 120.570 -0.047 0.000 2.248 117 I HA -0.289 3.909 4.170 0.047 0.000 0.248 117 I C 2.107 178.206 176.117 -0.029 0.000 1.107 117 I CA 1.771 63.052 61.300 -0.032 0.000 1.373 117 I CB -0.364 37.637 38.000 0.002 0.000 1.055 117 I HN 0.322 nan 8.210 nan 0.000 0.418 118 T N 0.406 114.941 114.554 -0.031 0.000 2.668 118 T HA -0.158 4.220 4.350 0.047 0.000 0.262 118 T C 1.874 176.508 174.700 -0.110 0.000 1.045 118 T CA 1.074 63.145 62.100 -0.049 0.000 1.152 118 T CB -0.206 68.639 68.868 -0.037 0.000 0.864 118 T HN 0.269 nan 8.240 nan 0.000 0.419 119 K N 0.866 121.174 120.400 -0.152 0.000 2.218 119 K HA -0.184 4.164 4.320 0.047 0.000 0.205 119 K C 2.366 178.903 176.600 -0.105 0.000 1.046 119 K CA 1.230 57.426 56.287 -0.153 0.000 0.933 119 K CB -0.112 32.304 32.500 -0.140 0.000 0.728 119 K HN 0.491 nan 8.250 nan 0.000 0.454 120 E N 0.525 120.680 120.200 -0.075 0.000 2.015 120 E HA -0.156 4.222 4.350 0.047 0.000 0.191 120 E C 1.948 178.532 176.600 -0.027 0.000 0.991 120 E CA 1.055 57.428 56.400 -0.044 0.000 0.802 120 E CB 0.172 29.845 29.700 -0.045 0.000 0.759 120 E HN 0.006 nan 8.360 nan 0.000 0.447 121 V N 0.750 120.639 119.914 -0.041 0.000 2.407 121 V HA -0.232 3.916 4.120 0.047 0.000 0.248 121 V C 2.389 178.456 176.094 -0.044 0.000 1.055 121 V CA 1.307 63.594 62.300 -0.022 0.000 1.049 121 V CB -0.176 31.631 31.823 -0.027 0.000 0.662 121 V HN 0.216 nan 8.190 nan 0.000 0.455 122 V N 0.188 120.014 119.914 -0.146 0.000 2.407 122 V HA -0.243 3.905 4.120 0.047 0.000 0.248 122 V C 2.646 178.572 176.094 -0.280 0.000 1.055 122 V CA 1.947 64.040 62.300 -0.346 0.000 1.049 122 V CB -1.060 30.502 31.823 -0.435 0.000 0.662 122 V HN 0.568 nan 8.190 nan 0.000 0.455 123 A N -0.902 121.849 122.820 -0.116 0.000 1.873 123 A HA -0.253 4.095 4.320 0.047 0.000 0.215 123 A C 2.172 179.768 177.584 0.021 0.000 1.186 123 A CA 2.015 54.032 52.037 -0.034 0.000 0.616 123 A CB -0.810 18.186 19.000 -0.005 0.000 0.823 123 A HN 0.595 nan 8.150 nan 0.000 0.442 124 Y N 0.471 120.739 120.300 -0.054 0.000 2.145 124 Y HA -0.111 4.465 4.550 0.043 0.000 0.286 124 Y C 2.683 178.575 175.900 -0.012 0.000 1.145 124 Y CA 1.605 59.687 58.100 -0.029 0.000 1.148 124 Y CB -0.365 38.075 38.460 -0.033 0.000 0.981 124 Y HN 0.313 nan 8.280 nan 0.000 0.507 125 A N -0.843 122.048 122.820 0.118 0.000 1.872 125 A HA -0.175 4.173 4.320 0.047 0.000 0.214 125 A C 1.998 179.620 177.584 0.065 0.000 1.187 125 A CA 1.669 53.759 52.037 0.088 0.000 0.614 125 A CB -1.292 17.770 19.000 0.104 0.000 0.826 125 A HN 0.709 nan 8.150 nan 0.000 0.442 126 H N -0.868 118.101 119.070 -0.167 0.000 2.457 126 H HA -0.079 4.504 4.556 0.045 0.000 0.297 126 H C 2.264 177.548 175.328 -0.074 0.000 1.092 126 H CA 0.618 56.465 56.048 -0.335 0.000 1.309 126 H CB 0.123 29.544 29.762 -0.569 0.000 1.382 126 H HN 0.567 nan 8.280 nan 0.000 0.535 127 A N 0.693 123.530 122.820 0.029 0.000 2.072 127 A HA -0.029 4.319 4.320 0.047 0.000 0.216 127 A C 1.942 179.500 177.584 -0.043 0.000 1.156 127 A CA 0.545 52.577 52.037 -0.010 0.000 0.701 127 A CB 0.095 19.050 19.000 -0.075 0.000 0.816 127 A HN 0.278 nan 8.150 nan 0.000 0.458 128 R N -1.209 119.255 120.500 -0.060 0.000 2.507 128 R HA 0.419 4.787 4.340 0.047 0.000 0.298 128 R C 1.069 177.375 176.300 0.010 0.000 0.999 128 R CA 0.755 56.821 56.100 -0.057 0.000 1.082 128 R CB 0.034 30.267 30.300 -0.111 0.000 1.246 128 R HN 0.591 nan 8.270 nan 0.000 0.553 129 S N -0.231 115.512 115.700 0.071 0.000 2.857 129 S HA -0.159 4.339 4.470 0.047 0.000 0.268 129 S C 0.592 175.309 174.600 0.195 0.000 1.297 129 S CA 1.096 59.359 58.200 0.106 0.000 1.280 129 S CB -1.715 nan 63.200 nan 0.000 1.562 129 S HN 0.049 nan 8.310 nan 0.000 0.661 130 V N 2.890 122.912 119.914 0.180 0.000 2.614 130 V HA 0.490 4.638 4.120 0.047 0.000 0.291 130 V C 1.047 177.310 176.094 0.281 0.000 1.049 130 V CA -0.078 62.349 62.300 0.212 0.000 1.038 130 V CB 1.576 33.503 31.823 0.173 0.000 0.980 130 V HN 0.553 nan 8.190 nan 0.000 0.481 131 S N 3.247 119.131 115.700 0.308 0.000 2.584 131 S HA 0.527 5.025 4.470 0.047 0.000 0.273 131 S C -0.264 174.490 174.600 0.257 0.000 1.311 131 S CA -0.495 57.903 58.200 0.331 0.000 1.034 131 S CB 1.399 64.790 63.200 0.318 0.000 0.939 131 S HN 0.507 nan 8.310 nan 0.000 0.513 132 V N 2.660 122.705 119.914 0.218 0.000 2.531 132 V HA 0.435 4.583 4.120 0.047 0.000 0.301 132 V C -0.059 176.126 176.094 0.152 0.000 1.034 132 V CA -0.719 61.663 62.300 0.137 0.000 0.865 132 V CB 1.618 33.437 31.823 -0.007 0.000 0.995 132 V HN 0.867 nan 8.190 nan 0.000 0.424 133 E N 3.221 123.533 120.200 0.187 0.000 2.179 133 E HA 0.798 5.176 4.350 0.047 0.000 0.275 133 E C -0.634 176.044 176.600 0.130 0.000 0.945 133 E CA -0.379 56.122 56.400 0.168 0.000 0.792 133 E CB 2.027 31.867 29.700 0.232 0.000 1.125 133 E HN 0.873 nan 8.360 nan 0.000 0.397 134 A N 3.738 126.625 122.820 0.112 0.000 2.524 134 A HA 0.582 4.930 4.320 0.047 0.000 0.286 134 A C -1.197 176.374 177.584 -0.021 0.000 1.203 134 A CA -0.696 51.396 52.037 0.092 0.000 0.736 134 A CB 1.797 20.937 19.000 0.233 0.000 1.322 134 A HN 0.694 nan 8.150 nan 0.000 0.424 135 E N -0.141 119.976 120.200 -0.137 0.000 2.256 135 E HA 0.548 4.926 4.350 0.047 0.000 0.268 135 E C -2.236 174.077 176.600 -0.478 0.000 0.877 135 E CA -0.560 55.678 56.400 -0.270 0.000 0.757 135 E CB 1.792 31.346 29.700 -0.243 0.000 1.183 135 E HN 0.544 nan 8.360 nan 0.000 0.418 136 L N 4.248 125.165 121.223 -0.510 0.000 2.305 136 L HA 0.749 5.116 4.340 0.047 0.000 0.284 136 L C -0.244 176.460 176.870 -0.277 0.000 1.013 136 L CA 0.657 55.191 54.840 -0.509 0.000 0.819 136 L CB 1.442 43.140 42.059 -0.603 0.000 1.227 136 L HN 0.738 nan 8.230 nan 0.000 0.417 137 G N 2.190 110.853 108.800 -0.228 0.000 2.663 137 G HA2 0.097 4.085 3.960 0.047 0.000 0.686 137 G HA3 0.097 4.085 3.960 0.047 0.000 0.686 137 G C -0.534 174.238 174.900 -0.213 0.000 1.246 137 G CA -0.447 44.550 45.100 -0.173 0.000 0.795 137 G HN 1.028 nan 8.290 nan 0.000 0.627 138 T N -0.764 113.672 114.554 -0.196 0.000 2.888 138 T HA 0.745 5.123 4.350 0.047 0.000 0.284 138 T C 0.725 175.352 174.700 -0.122 0.000 1.017 138 T CA -0.822 61.132 62.100 -0.243 0.000 1.022 138 T CB 1.506 70.167 68.868 -0.346 0.000 1.013 138 T HN 0.963 nan 8.240 nan 0.000 0.465 139 L N 1.832 123.009 121.223 -0.077 0.000 2.467 139 L HA 0.643 5.011 4.340 0.047 0.000 0.270 139 L C 1.080 177.950 176.870 -0.000 0.000 1.205 139 L CA -0.026 54.800 54.840 -0.024 0.000 0.828 139 L CB -0.054 42.015 42.059 0.016 0.000 1.101 139 L HN 1.214 nan 8.230 nan 0.000 0.479 140 G N 0.358 109.149 108.800 -0.015 0.000 2.329 140 G HA2 0.363 4.351 3.960 0.047 0.000 0.308 140 G HA3 0.363 4.351 3.960 0.047 0.000 0.308 140 G C -0.758 174.128 174.900 -0.024 0.000 1.587 140 G CA -0.496 44.597 45.100 -0.012 0.000 0.978 140 G HN 0.855 nan 8.290 nan 0.000 0.685 141 G N -0.732 108.048 108.800 -0.032 0.000 2.476 141 G HA2 0.540 4.528 3.960 0.047 0.000 0.269 141 G HA3 0.540 4.528 3.960 0.047 0.000 0.269 141 G C 1.071 175.993 174.900 0.037 0.000 1.195 141 G CA -0.407 44.687 45.100 -0.009 0.000 0.843 141 G HN 0.691 nan 8.290 nan 0.000 0.545 142 I N 0.028 120.644 120.570 0.077 0.000 2.277 142 I HA -0.009 4.189 4.170 0.047 0.000 0.243 142 I C 1.788 177.939 176.117 0.057 0.000 1.094 142 I CA 0.789 62.126 61.300 0.063 0.000 1.393 142 I CB -0.148 37.894 38.000 0.071 0.000 1.078 142 I HN 0.515 nan 8.210 nan 0.000 0.417 148 N N 0.438 119.145 118.700 0.011 0.000 2.503 148 N HA 0.292 5.060 4.740 0.047 0.000 0.267 148 N C -0.199 175.317 175.510 0.010 0.000 1.214 148 N CA 1.266 54.323 53.050 0.012 0.000 0.959 148 N CB 1.030 39.524 38.487 0.012 0.000 1.142 148 N HN 0.452 nan 8.380 nan 0.000 0.455 149 T N -2.879 111.681 114.554 0.012 0.000 3.130 149 T HA 0.106 4.484 4.350 0.047 0.000 0.288 149 T C 0.407 175.111 174.700 0.007 0.000 0.936 149 T CA -0.286 61.821 62.100 0.012 0.000 0.897 149 T CB 0.011 68.890 68.868 0.019 0.000 1.178 149 T HN 0.127 nan 8.240 nan 0.000 0.543 150 V N 2.704 122.621 119.914 0.005 0.000 2.617 150 V HA 0.093 4.241 4.120 0.047 0.000 0.304 150 V C 0.139 176.221 176.094 -0.019 0.000 1.040 150 V CA 0.463 62.759 62.300 -0.007 0.000 1.149 150 V CB 0.264 32.086 31.823 -0.003 0.000 0.914 150 V HN 0.507 nan 8.190 nan 0.000 0.487 151 Q N 4.866 124.642 119.800 -0.041 0.000 2.560 151 Q HA 0.446 4.814 4.340 0.047 0.000 0.238 151 Q C -0.591 175.377 176.000 -0.054 0.000 1.079 151 Q CA -0.246 55.531 55.803 -0.044 0.000 0.866 151 Q CB 1.107 29.813 28.738 -0.053 0.000 1.153 151 Q HN 0.651 nan 8.270 nan 0.000 0.530 152 L N 1.415 122.616 121.223 -0.036 0.000 2.483 152 L HA 0.087 4.455 4.340 0.047 0.000 0.276 152 L C 0.481 177.326 176.870 -0.042 0.000 1.213 152 L CA 0.106 54.924 54.840 -0.037 0.000 0.843 152 L CB 0.291 42.337 42.059 -0.022 0.000 1.107 152 L HN 0.470 nan 8.230 nan 0.000 0.487 153 T N 1.564 116.087 114.554 -0.052 0.000 2.829 153 T HA 0.032 4.410 4.350 0.047 0.000 0.293 153 T C 0.167 174.851 174.700 -0.027 0.000 0.970 153 T CA -0.247 61.823 62.100 -0.050 0.000 1.168 153 T CB 0.439 69.268 68.868 -0.065 0.000 0.911 153 T HN 0.399 nan 8.240 nan 0.000 0.535 154 E N 5.314 125.507 120.200 -0.013 0.000 2.180 154 E HA 0.214 4.592 4.350 0.047 0.000 0.283 154 E C -1.856 174.747 176.600 0.005 0.000 1.061 154 E CA -2.462 53.935 56.400 -0.005 0.000 0.861 154 E CB 0.929 30.626 29.700 -0.004 0.000 1.056 154 E HN 0.176 nan 8.360 nan 0.000 0.407 155 P HA -0.183 nan 4.420 nan 0.000 0.218 155 P C 0.728 178.041 177.300 0.021 0.000 1.146 155 P CA 0.960 64.064 63.100 0.006 0.000 0.813 155 P CB 0.332 32.031 31.700 -0.003 0.000 0.778 156 Q N -0.563 119.245 119.800 0.014 0.000 2.123 156 Q HA -0.111 4.257 4.340 0.047 0.000 0.199 156 Q C 1.664 177.685 176.000 0.035 0.000 0.966 156 Q CA 1.365 57.177 55.803 0.014 0.000 0.845 156 Q CB -0.987 27.746 28.738 -0.008 0.000 0.907 156 Q HN 0.314 nan 8.270 nan 0.000 0.439 157 D N 0.257 120.685 120.400 0.047 0.000 2.084 157 D HA -0.069 4.599 4.640 0.047 0.000 0.196 157 D C 1.730 178.189 176.300 0.266 0.000 0.985 157 D CA 1.475 55.548 54.000 0.121 0.000 0.826 157 D CB -0.346 40.533 40.800 0.131 0.000 0.978 157 D HN 0.203 nan 8.370 nan 0.000 0.456 158 A N 1.354 124.276 122.820 0.169 0.000 1.903 158 A HA -0.316 4.032 4.320 0.047 0.000 0.219 158 A C 2.062 179.762 177.584 0.193 0.000 1.191 158 A CA 2.470 54.602 52.037 0.159 0.000 0.638 158 A CB -0.740 18.293 19.000 0.055 0.000 0.823 158 A HN 0.273 nan 8.150 nan 0.000 0.451 159 K N -0.150 120.329 120.400 0.131 0.000 2.044 159 K HA -0.228 4.120 4.320 0.047 0.000 0.210 159 K C 1.998 178.682 176.600 0.141 0.000 1.049 159 K CA 1.981 58.332 56.287 0.107 0.000 0.927 159 K CB -0.228 32.310 32.500 0.064 0.000 0.713 159 K HN 0.501 nan 8.250 nan 0.000 0.443 160 K N -0.388 120.121 120.400 0.181 0.000 2.097 160 K HA -0.124 4.223 4.320 0.047 0.000 0.205 160 K C 2.029 178.815 176.600 0.310 0.000 1.050 160 K CA 1.360 57.773 56.287 0.211 0.000 0.938 160 K CB -0.260 32.346 32.500 0.176 0.000 0.718 160 K HN 0.131 nan 8.250 nan 0.000 0.442 161 F N 1.359 121.469 119.950 0.266 0.000 2.126 161 F HA -0.228 4.327 4.527 0.045 0.000 0.299 161 F C 1.834 177.648 175.800 0.022 0.000 1.096 161 F CA 1.200 59.262 58.000 0.103 0.000 1.255 161 F CB 0.048 39.048 39.000 0.001 0.000 0.997 161 F HN -0.272 nan 8.300 nan 0.000 0.479 162 V N -0.208 119.822 119.914 0.192 0.000 2.719 162 V HA -0.184 3.964 4.120 0.047 0.000 0.252 162 V C 1.995 178.096 176.094 0.011 0.000 1.065 162 V CA 1.754 64.105 62.300 0.086 0.000 1.086 162 V CB -0.581 31.318 31.823 0.126 0.000 0.700 162 V HN 0.303 nan 8.190 nan 0.000 0.467 163 E N 0.266 120.486 120.200 0.034 0.000 2.106 163 E HA -0.119 4.259 4.350 0.047 0.000 0.192 163 E C 2.172 178.759 176.600 -0.021 0.000 0.984 163 E CA 1.031 57.442 56.400 0.019 0.000 0.806 163 E CB -0.068 29.656 29.700 0.040 0.000 0.750 163 E HN 0.505 nan 8.360 nan 0.000 0.458 164 L N 0.466 121.651 121.223 -0.062 0.000 2.022 164 L HA -0.116 4.252 4.340 0.047 0.000 0.204 164 L C 2.964 179.714 176.870 -0.199 0.000 1.076 164 L CA 1.637 56.409 54.840 -0.113 0.000 0.749 164 L CB -0.873 41.121 42.059 -0.108 0.000 0.903 164 L HN 0.268 nan 8.230 nan 0.000 0.439 165 T N -2.712 111.620 114.554 -0.371 0.000 2.777 165 T HA -0.029 4.349 4.350 0.047 0.000 0.266 165 T C 1.533 176.103 174.700 -0.217 0.000 1.040 165 T CA 0.883 62.752 62.100 -0.385 0.000 1.141 165 T CB -0.458 68.015 68.868 -0.659 0.000 0.868 165 T HN 0.539 nan 8.240 nan 0.000 0.444 166 G N 1.310 110.032 108.800 -0.130 0.000 2.147 166 G HA2 -0.205 3.783 3.960 0.047 0.000 0.244 166 G HA3 -0.205 3.783 3.960 0.047 0.000 0.244 166 G C 0.230 175.144 174.900 0.023 0.000 1.005 166 G CA 0.278 45.370 45.100 -0.014 0.000 0.713 166 G HN 1.592 nan 8.290 nan 0.000 0.515 167 V N -2.668 117.234 119.914 -0.019 0.000 3.139 167 V HA 0.339 4.487 4.120 0.047 0.000 0.307 167 V C 1.262 177.435 176.094 0.133 0.000 1.095 167 V CA 0.823 63.143 62.300 0.034 0.000 1.160 167 V CB 0.882 32.755 31.823 0.083 0.000 1.003 167 V HN 0.187 nan 8.190 nan 0.000 0.489 168 D N 2.093 122.600 120.400 0.178 0.000 2.213 168 D HA 0.304 4.972 4.640 0.047 0.000 0.205 168 D C 0.675 177.035 176.300 0.099 0.000 0.961 168 D CA 1.750 55.862 54.000 0.186 0.000 0.853 168 D CB 0.775 41.728 40.800 0.256 0.000 0.967 168 D HN 0.959 nan 8.370 nan 0.000 0.496 169 A N 0.333 123.208 122.820 0.091 0.000 2.594 169 A HA 0.550 4.898 4.320 0.047 0.000 0.295 169 A C -1.952 175.668 177.584 0.060 0.000 1.071 169 A CA -0.606 51.461 52.037 0.049 0.000 0.685 169 A CB 1.681 20.690 19.000 0.015 0.000 1.285 169 A HN 0.065 nan 8.150 nan 0.000 0.405 170 L N 1.523 122.765 121.223 0.032 0.000 2.349 170 L HA 0.805 5.173 4.340 0.047 0.000 0.278 170 L C 0.238 177.097 176.870 -0.017 0.000 0.996 170 L CA -0.058 54.793 54.840 0.018 0.000 0.825 170 L CB 1.507 43.580 42.059 0.022 0.000 1.243 170 L HN 1.138 nan 8.230 nan 0.000 0.412 171 A N 5.088 127.887 122.820 -0.036 0.000 2.366 171 A HA 0.619 4.967 4.320 0.047 0.000 0.272 171 A C -0.328 177.186 177.584 -0.116 0.000 1.135 171 A CA -0.040 51.966 52.037 -0.051 0.000 0.804 171 A CB 0.366 19.272 19.000 -0.156 0.000 1.064 171 A HN 1.014 nan 8.150 nan 0.000 0.499 172 V N -0.436 119.430 119.914 -0.079 0.000 2.919 172 V HA 0.928 5.076 4.120 0.047 0.000 0.316 172 V C 0.130 176.174 176.094 -0.083 0.000 1.077 172 V CA -0.510 61.734 62.300 -0.092 0.000 0.977 172 V CB 1.573 33.355 31.823 -0.069 0.000 1.039 172 V HN 1.511 nan 8.190 nan 0.000 0.441 173 A N 3.478 126.246 122.820 -0.086 0.000 2.267 173 A HA 0.804 5.152 4.320 0.047 0.000 0.315 173 A C -0.095 177.462 177.584 -0.045 0.000 1.297 173 A CA -0.274 51.721 52.037 -0.070 0.000 0.865 173 A CB 0.363 19.310 19.000 -0.088 0.000 1.165 173 A HN 1.730 nan 8.150 nan 0.000 0.513 174 I N -0.644 119.909 120.570 -0.027 0.000 4.102 174 I HA 0.600 4.798 4.170 0.047 0.000 0.325 174 I C 0.836 176.966 176.117 0.022 0.000 1.471 174 I CA 0.325 61.618 61.300 -0.011 0.000 1.133 174 I CB 0.612 38.599 38.000 -0.022 0.000 1.184 174 I HN 0.928 nan 8.210 nan 0.000 0.451 175 G N 0.883 109.698 108.800 0.025 0.000 2.192 175 G HA2 -0.207 3.781 3.960 0.047 0.000 0.193 175 G HA3 -0.207 3.781 3.960 0.047 0.000 0.193 175 G C 0.363 175.296 174.900 0.054 0.000 0.999 175 G CA -0.015 45.123 45.100 0.063 0.000 0.659 175 G HN 0.703 nan 8.290 nan 0.000 0.503 176 T N -0.515 114.047 114.554 0.014 0.000 2.816 176 T HA 0.784 5.162 4.350 0.047 0.000 0.282 176 T C 0.412 175.048 174.700 -0.107 0.000 0.993 176 T CA 0.735 62.801 62.100 -0.055 0.000 0.994 176 T CB 1.939 70.786 68.868 -0.034 0.000 1.025 176 T HN 1.735 nan 8.240 nan 0.000 0.529 177 S N -0.931 114.675 115.700 -0.157 0.000 2.615 177 S HA 0.471 4.969 4.470 0.047 0.000 0.269 177 S C -1.238 173.284 174.600 -0.130 0.000 1.161 177 S CA -1.158 56.972 58.200 -0.115 0.000 0.817 177 S CB 0.431 63.584 63.200 -0.078 0.000 1.131 177 S HN 0.905 nan 8.310 nan 0.000 0.467 178 H N -0.002 119.068 119.070 0.001 0.000 2.546 178 H HA 0.709 5.292 4.556 0.046 0.000 0.365 178 H C 1.183 176.513 175.328 0.005 0.000 1.220 178 H CA 1.384 57.444 56.048 0.019 0.000 1.386 178 H CB 0.392 30.174 29.762 0.033 0.000 1.510 178 H HN 1.365 nan 8.280 nan 0.000 0.591 179 G N -0.596 108.294 108.800 0.150 0.000 2.660 179 G HA2 -0.024 3.964 3.960 0.047 0.000 0.247 179 G HA3 -0.024 3.964 3.960 0.047 0.000 0.247 179 G C 0.459 175.360 174.900 0.002 0.000 1.328 179 G CA -0.072 45.083 45.100 0.092 0.000 0.884 179 G HN 0.869 nan 8.290 nan 0.000 0.531 180 A N -1.167 121.616 122.820 -0.062 0.000 2.275 180 A HA 0.566 4.914 4.320 0.047 0.000 0.212 180 A C 0.593 177.793 177.584 -0.641 0.000 1.201 180 A CA 1.241 53.067 52.037 -0.353 0.000 0.843 180 A CB -0.030 18.674 19.000 -0.492 0.000 0.873 180 A HN 1.058 nan 8.150 nan 0.000 0.492 181 Y N -0.041 120.250 120.300 -0.015 0.000 2.473 181 Y HA 0.250 4.827 4.550 0.046 0.000 0.345 181 Y C 1.075 176.911 175.900 -0.106 0.000 0.932 181 Y CA -0.830 57.254 58.100 -0.027 0.000 1.124 181 Y CB 0.503 38.957 38.460 -0.009 0.000 1.162 181 Y HN 0.160 nan 8.280 nan 0.000 0.629 182 K N 0.144 120.450 120.400 -0.157 0.000 2.217 182 K HA 0.077 4.425 4.320 0.047 0.000 0.202 182 K C -0.535 175.530 176.600 -0.892 0.000 1.051 182 K CA 1.089 57.042 56.287 -0.556 0.000 0.952 182 K CB 0.219 32.236 32.500 -0.805 0.000 0.736 182 K HN 0.228 nan 8.250 nan 0.000 0.453 183 F N -0.183 119.808 119.950 0.069 0.000 2.626 183 F HA 0.300 4.855 4.527 0.047 0.000 0.311 183 F C 0.909 176.754 175.800 0.075 0.000 1.088 183 F CA -1.212 56.824 58.000 0.059 0.000 0.949 183 F CB 1.447 40.471 39.000 0.040 0.000 1.322 183 F HN -0.420 nan 8.300 nan 0.000 0.461 184 K N 0.233 120.787 120.400 0.256 0.000 2.288 184 K HA 0.093 4.441 4.320 0.047 0.000 0.201 184 K C 0.161 176.848 176.600 0.144 0.000 1.048 184 K CA 1.117 57.501 56.287 0.162 0.000 0.956 184 K CB 0.050 32.618 32.500 0.115 0.000 0.746 184 K HN 0.663 nan 8.250 nan 0.000 0.461 185 S N -1.410 114.381 115.700 0.152 0.000 2.636 185 S HA 0.157 4.655 4.470 0.047 0.000 0.266 185 S C -0.043 174.601 174.600 0.075 0.000 1.147 185 S CA -0.959 57.304 58.200 0.105 0.000 0.815 185 S CB 1.166 64.406 63.200 0.067 0.000 1.119 185 S HN 0.068 nan 8.310 nan 0.000 0.470 186 E N 0.831 121.057 120.200 0.043 0.000 2.338 186 E HA -0.060 4.317 4.350 0.047 0.000 0.197 186 E C 1.741 178.317 176.600 -0.039 0.000 1.007 186 E CA 1.253 57.654 56.400 0.001 0.000 0.849 186 E CB -0.069 29.636 29.700 0.009 0.000 0.774 186 E HN 0.677 nan 8.360 nan 0.000 0.506 187 S N 0.057 115.743 115.700 -0.023 0.000 2.503 187 S HA -0.016 4.482 4.470 0.047 0.000 0.217 187 S C 0.966 175.535 174.600 -0.052 0.000 0.999 187 S CA 0.136 58.315 58.200 -0.035 0.000 0.914 187 S CB 0.281 63.473 63.200 -0.014 0.000 0.782 187 S HN 0.038 nan 8.310 nan 0.000 0.520 188 D N 2.420 122.794 120.400 -0.042 0.000 2.538 188 D HA 0.207 4.875 4.640 0.047 0.000 0.234 188 D C -0.306 175.913 176.300 -0.136 0.000 1.191 188 D CA -0.055 53.925 54.000 -0.034 0.000 0.828 188 D CB 0.060 40.886 40.800 0.043 0.000 0.981 188 D HN 0.383 nan 8.370 nan 0.000 0.490 189 I N 1.229 121.623 120.570 -0.294 0.000 2.406 189 I HA 0.112 4.310 4.170 0.047 0.000 0.293 189 I C 0.730 176.647 176.117 -0.332 0.000 1.101 189 I CA 0.072 60.996 61.300 -0.626 0.000 1.334 189 I CB -0.190 37.416 38.000 -0.657 0.000 1.421 189 I HN -0.298 nan 8.210 nan 0.000 0.513 190 R N 6.710 127.080 120.500 -0.216 0.000 2.352 190 R HA 0.658 5.026 4.340 0.047 0.000 0.304 190 R C -0.899 175.446 176.300 0.074 0.000 1.104 190 R CA -0.449 55.642 56.100 -0.015 0.000 0.991 190 R CB 1.451 31.782 30.300 0.053 0.000 1.140 190 R HN 0.526 nan 8.270 nan 0.000 0.540 191 L N 0.791 122.031 121.223 0.028 0.000 2.323 191 L HA 0.675 5.043 4.340 0.047 0.000 0.265 191 L C 0.090 176.976 176.870 0.027 0.000 1.012 191 L CA -0.873 54.004 54.840 0.062 0.000 0.820 191 L CB 2.216 44.309 42.059 0.057 0.000 1.334 191 L HN 0.554 nan 8.230 nan 0.000 0.427 192 A N 2.281 125.112 122.820 0.018 0.000 3.219 192 A HA 0.252 4.600 4.320 0.047 0.000 0.314 192 A C 0.837 178.399 177.584 -0.037 0.000 1.081 192 A CA -0.364 51.670 52.037 -0.006 0.000 0.995 192 A CB -0.316 18.683 19.000 -0.002 0.000 1.067 192 A HN 0.625 nan 8.150 nan 0.000 0.533 193 I N -2.850 117.682 120.570 -0.063 0.000 3.059 193 I HA 0.025 4.223 4.170 0.047 0.000 0.270 193 I C 0.800 176.803 176.117 -0.189 0.000 1.238 193 I CA 1.026 62.238 61.300 -0.147 0.000 1.478 193 I CB -0.893 36.975 38.000 -0.219 0.000 1.097 193 I HN 0.146 nan 8.210 nan 0.000 0.455 194 D N 2.732 123.067 120.400 -0.108 0.000 2.149 194 D HA -0.215 4.453 4.640 0.047 0.000 0.198 194 D C 2.401 178.664 176.300 -0.062 0.000 0.990 194 D CA 1.829 55.787 54.000 -0.070 0.000 0.839 194 D CB -0.218 40.574 40.800 -0.015 0.000 0.948 194 D HN 0.598 nan 8.370 nan 0.000 0.460 195 R N 0.467 120.934 120.500 -0.055 0.000 2.237 195 R HA -0.031 4.337 4.340 0.047 0.000 0.219 195 R C 1.791 178.059 176.300 -0.054 0.000 1.080 195 R CA 0.591 56.665 56.100 -0.044 0.000 0.995 195 R CB -0.625 29.654 30.300 -0.035 0.000 0.875 195 R HN 0.071 nan 8.270 nan 0.000 0.462 196 V N 2.101 121.967 119.914 -0.081 0.000 2.231 196 V HA -0.298 3.850 4.120 0.047 0.000 0.248 196 V C 2.431 178.487 176.094 -0.063 0.000 1.054 196 V CA 2.328 64.578 62.300 -0.083 0.000 1.015 196 V CB -0.615 31.136 31.823 -0.121 0.000 0.638 196 V HN 0.279 nan 8.190 nan 0.000 0.444 197 K N 0.203 120.567 120.400 -0.060 0.000 2.160 197 K HA -0.168 4.180 4.320 0.047 0.000 0.206 197 K C 2.045 178.628 176.600 -0.027 0.000 1.047 197 K CA 2.166 58.431 56.287 -0.037 0.000 0.930 197 K CB -0.749 31.739 32.500 -0.020 0.000 0.720 197 K HN 0.607 nan 8.250 nan 0.000 0.450 198 T N 0.388 114.927 114.554 -0.025 0.000 2.851 198 T HA 0.027 4.404 4.350 0.047 0.000 0.262 198 T C 1.807 176.498 174.700 -0.014 0.000 1.043 198 T CA 1.279 63.370 62.100 -0.017 0.000 1.140 198 T CB -0.164 68.696 68.868 -0.014 0.000 0.872 198 T HN 0.127 nan 8.240 nan 0.000 0.446 199 I N 1.311 121.869 120.570 -0.020 0.000 2.208 199 I HA -0.182 4.016 4.170 0.047 0.000 0.245 199 I C 2.776 178.884 176.117 -0.015 0.000 1.097 199 I CA 1.053 62.344 61.300 -0.015 0.000 1.363 199 I CB -0.373 37.612 38.000 -0.025 0.000 1.051 199 I HN 0.241 nan 8.210 nan 0.000 0.413 200 S N 0.349 116.033 115.700 -0.027 0.000 2.371 200 S HA -0.183 4.315 4.470 0.047 0.000 0.224 200 S C 1.731 176.316 174.600 -0.025 0.000 1.029 200 S CA 1.489 59.671 58.200 -0.031 0.000 0.978 200 S CB -0.212 62.962 63.200 -0.043 0.000 0.833 200 S HN 0.343 nan 8.310 nan 0.000 0.466 201 D N 1.020 121.408 120.400 -0.021 0.000 2.084 201 D HA -0.030 4.637 4.640 0.047 0.000 0.194 201 D C 1.887 178.182 176.300 -0.009 0.000 0.990 201 D CA 0.836 54.826 54.000 -0.016 0.000 0.826 201 D CB -0.408 40.384 40.800 -0.014 0.000 0.971 201 D HN 0.280 nan 8.370 nan 0.000 0.453 202 L N 0.578 121.800 121.223 -0.002 0.000 2.093 202 L HA -0.081 4.287 4.340 0.047 0.000 0.208 202 L C 2.536 179.416 176.870 0.017 0.000 1.085 202 L CA 1.621 56.465 54.840 0.008 0.000 0.755 202 L CB -1.209 40.858 42.059 0.013 0.000 0.904 202 L HN 0.194 nan 8.230 nan 0.000 0.435 203 T N -4.879 109.685 114.554 0.017 0.000 3.044 203 T HA 0.195 4.573 4.350 0.047 0.000 0.255 203 T C 1.601 176.309 174.700 0.013 0.000 1.073 203 T CA 0.624 62.741 62.100 0.029 0.000 1.125 203 T CB -0.047 68.846 68.868 0.042 0.000 0.908 203 T HN 0.373 nan 8.240 nan 0.000 0.480 204 G N 2.162 110.959 108.800 -0.005 0.000 2.155 204 G HA2 -0.226 3.761 3.960 0.047 0.000 0.257 204 G HA3 -0.226 3.761 3.960 0.047 0.000 0.257 204 G C 0.100 174.981 174.900 -0.031 0.000 0.983 204 G CA 0.553 45.640 45.100 -0.021 0.000 0.676 204 G HN 1.155 nan 8.290 nan 0.000 0.528 205 I N -3.343 117.213 120.570 -0.022 0.000 2.846 205 I HA 0.775 4.973 4.170 0.047 0.000 0.307 205 I C -2.461 173.630 176.117 -0.045 0.000 1.053 205 I CA -3.392 57.889 61.300 -0.030 0.000 1.050 205 I CB 1.782 39.784 38.000 0.003 0.000 1.239 205 I HN -0.185 nan 8.210 nan 0.000 0.439 206 P HA 0.124 nan 4.420 nan 0.000 0.263 206 P C -1.028 176.237 177.300 -0.059 0.000 1.175 206 P CA 0.481 63.532 63.100 -0.082 0.000 0.761 206 P CB 0.347 31.991 31.700 -0.093 0.000 0.794 207 L N 2.282 123.462 121.223 -0.072 0.000 2.319 207 L HA 0.651 5.019 4.340 0.047 0.000 0.267 207 L C -0.268 176.557 176.870 -0.075 0.000 1.011 207 L CA -1.207 53.597 54.840 -0.059 0.000 0.818 207 L CB 1.889 43.913 42.059 -0.059 0.000 1.316 207 L HN 0.032 nan 8.230 nan 0.000 0.432 208 V N 1.420 121.307 119.914 -0.045 0.000 2.604 208 V HA 0.461 4.609 4.120 0.047 0.000 0.305 208 V C -0.255 175.841 176.094 0.003 0.000 1.043 208 V CA -0.471 61.802 62.300 -0.045 0.000 0.888 208 V CB 1.986 33.823 31.823 0.023 0.000 0.995 208 V HN 0.690 nan 8.190 nan 0.000 0.429 209 M N 4.429 123.985 119.600 -0.073 0.000 2.066 209 M HA 0.463 4.971 4.480 0.047 0.000 0.340 209 M C -0.394 175.860 176.300 -0.077 0.000 1.053 209 M CA -0.303 54.968 55.300 -0.050 0.000 0.983 209 M CB 0.634 33.162 32.600 -0.119 0.000 1.520 209 M HN 0.734 nan 8.290 nan 0.000 0.428 210 H N 1.051 120.054 119.070 -0.111 0.000 2.505 210 H HA 0.272 4.856 4.556 0.046 0.000 0.355 210 H C 0.856 176.075 175.328 -0.182 0.000 1.179 210 H CA 0.725 56.699 56.048 -0.123 0.000 1.343 210 H CB 1.357 31.075 29.762 -0.073 0.000 1.501 210 H HN 0.971 nan 8.280 nan 0.000 0.569 211 G N 1.373 110.054 108.800 -0.199 0.000 2.246 211 G HA2 -0.275 3.713 3.960 0.047 0.000 0.273 211 G HA3 -0.275 3.713 3.960 0.047 0.000 0.273 211 G C 0.245 175.093 174.900 -0.087 0.000 1.055 211 G CA 0.527 45.487 45.100 -0.233 0.000 0.851 211 G HN 0.504 nan 8.290 nan 0.000 0.500 212 S N -0.160 115.511 115.700 -0.048 0.000 2.651 212 S HA 0.443 4.941 4.470 0.047 0.000 0.246 212 S C 0.952 175.604 174.600 0.087 0.000 1.039 212 S CA 0.124 58.331 58.200 0.012 0.000 1.013 212 S CB 0.760 63.938 63.200 -0.036 0.000 0.861 212 S HN 0.556 nan 8.310 nan 0.000 0.485 213 S N 1.689 117.435 115.700 0.077 0.000 2.568 213 S HA 0.132 4.630 4.470 0.047 0.000 0.282 213 S C 1.131 175.795 174.600 0.106 0.000 1.338 213 S CA -0.213 58.049 58.200 0.104 0.000 1.045 213 S CB 0.839 64.081 63.200 0.071 0.000 0.873 213 S HN 0.416 nan 8.310 nan 0.000 0.516 214 S N 0.964 116.731 115.700 0.111 0.000 2.517 214 S HA 0.097 4.595 4.470 0.047 0.000 0.214 214 S C 0.272 174.912 174.600 0.066 0.000 0.991 214 S CA -0.169 58.092 58.200 0.101 0.000 0.906 214 S CB 0.073 63.335 63.200 0.103 0.000 0.789 214 S HN 0.641 nan 8.310 nan 0.000 0.513 215 V N 2.410 122.348 119.914 0.042 0.000 6.029 215 V HA -0.143 4.005 4.120 0.047 0.000 0.242 215 V C -2.629 173.473 176.094 0.013 0.000 0.637 215 V CA -0.190 62.116 62.300 0.010 0.000 0.603 215 V CB -1.960 29.852 31.823 -0.019 0.000 0.423 215 V HN 0.270 nan 8.190 nan 0.000 0.520 216 P HA 0.147 nan 4.420 nan 0.000 0.272 216 P C 0.988 178.290 177.300 0.004 0.000 1.223 216 P CA -0.238 62.867 63.100 0.009 0.000 0.784 216 P CB 0.717 32.418 31.700 0.001 0.000 0.923 217 K N 1.454 121.857 120.400 0.004 0.000 2.089 217 K HA -0.267 4.081 4.320 0.047 0.000 0.210 217 K C 0.922 177.524 176.600 0.003 0.000 1.048 217 K CA 2.026 58.315 56.287 0.003 0.000 0.926 217 K CB -0.280 32.222 32.500 0.002 0.000 0.714 217 K HN 0.369 nan 8.250 nan 0.000 0.448 218 D N -0.045 120.357 120.400 0.003 0.000 2.144 218 D HA -0.107 4.561 4.640 0.047 0.000 0.200 218 D C 1.990 178.298 176.300 0.012 0.000 0.978 218 D CA 0.892 54.896 54.000 0.007 0.000 0.833 218 D CB -0.101 40.700 40.800 0.002 0.000 0.961 218 D HN 0.056 nan 8.370 nan 0.000 0.470 219 V N 1.065 120.983 119.914 0.006 0.000 2.270 219 V HA -0.201 3.947 4.120 0.047 0.000 0.245 219 V C 2.466 178.567 176.094 0.012 0.000 1.043 219 V CA 1.549 63.853 62.300 0.008 0.000 1.014 219 V CB -0.421 31.401 31.823 -0.001 0.000 0.645 219 V HN 0.156 nan 8.190 nan 0.000 0.447 220 K N 0.094 120.497 120.400 0.004 0.000 2.063 220 K HA -0.254 4.094 4.320 0.047 0.000 0.208 220 K C 1.754 178.360 176.600 0.010 0.000 1.048 220 K CA 2.187 58.475 56.287 0.001 0.000 0.928 220 K CB -0.268 32.227 32.500 -0.008 0.000 0.713 220 K HN 0.427 nan 8.250 nan 0.000 0.442 221 D N 0.319 120.724 120.400 0.009 0.000 2.178 221 D HA -0.147 4.521 4.640 0.047 0.000 0.202 221 D C 1.760 178.065 176.300 0.009 0.000 0.974 221 D CA 0.970 54.970 54.000 0.001 0.000 0.841 221 D CB 0.027 40.826 40.800 -0.003 0.000 0.953 221 D HN 0.282 nan 8.370 nan 0.000 0.478 222 M N -0.251 119.378 119.600 0.047 0.000 2.236 222 M HA -0.012 4.496 4.480 0.047 0.000 0.266 222 M C 1.841 178.230 176.300 0.149 0.000 1.070 222 M CA 0.738 56.114 55.300 0.126 0.000 1.137 222 M CB 0.158 32.842 32.600 0.140 0.000 1.378 222 M HN -0.036 nan 8.290 nan 0.000 0.426 223 I N 0.840 121.458 120.570 0.081 0.000 2.179 223 I HA -0.346 3.851 4.170 0.047 0.000 0.242 223 I C 1.641 177.795 176.117 0.061 0.000 1.088 223 I CA 1.155 62.499 61.300 0.073 0.000 1.357 223 I CB -0.464 37.562 38.000 0.043 0.000 1.051 223 I HN 0.344 nan 8.210 nan 0.000 0.409 224 N N 0.505 119.221 118.700 0.027 0.000 2.457 224 N HA -0.137 4.631 4.740 0.047 0.000 0.180 224 N C 1.647 177.129 175.510 -0.047 0.000 1.050 224 N CA 0.749 53.801 53.050 0.004 0.000 0.906 224 N CB -0.061 38.428 38.487 0.002 0.000 0.968 224 N HN 0.405 nan 8.380 nan 0.000 0.445 225 K N -0.269 120.068 120.400 -0.106 0.000 2.137 225 K HA -0.021 4.326 4.320 0.047 0.000 0.202 225 K C -0.068 176.293 176.600 -0.399 0.000 1.052 225 K CA 0.767 56.864 56.287 -0.315 0.000 0.961 225 K CB 0.101 32.303 32.500 -0.497 0.000 0.741 225 K HN 0.016 nan 8.250 nan 0.000 0.452 226 Y N 0.295 120.601 120.300 0.009 0.000 2.813 226 Y HA 0.309 4.887 4.550 0.047 0.000 0.378 226 Y C 0.795 176.711 175.900 0.027 0.000 1.023 226 Y CA -0.059 58.050 58.100 0.015 0.000 1.567 226 Y CB 0.918 39.383 38.460 0.009 0.000 1.492 226 Y HN 0.377 nan 8.280 nan 0.000 0.533 227 G N -0.729 108.131 108.800 0.100 0.000 2.217 227 G HA2 -0.245 3.743 3.960 0.047 0.000 0.246 227 G HA3 -0.245 3.743 3.960 0.047 0.000 0.246 227 G C 0.754 175.694 174.900 0.066 0.000 0.990 227 G CA -0.238 44.911 45.100 0.082 0.000 0.627 227 G HN 0.867 nan 8.290 nan 0.000 0.522 228 G N 0.032 108.873 108.800 0.068 0.000 2.483 228 G HA2 0.488 4.476 3.960 0.047 0.000 0.248 228 G HA3 0.488 4.476 3.960 0.047 0.000 0.248 228 G C 0.033 174.963 174.900 0.050 0.000 1.248 228 G CA -0.172 44.964 45.100 0.060 0.000 0.838 228 G HN 0.370 nan 8.290 nan 0.000 0.566 229 K N 2.093 122.527 120.400 0.057 0.000 2.606 229 K HA 0.281 4.629 4.320 0.047 0.000 0.196 229 K C -0.321 176.335 176.600 0.093 0.000 1.048 229 K CA -0.109 56.214 56.287 0.060 0.000 1.017 229 K CB 0.956 33.484 32.500 0.047 0.000 1.413 229 K HN 0.386 nan 8.250 nan 0.000 0.568 230 M N 2.456 122.116 119.600 0.099 0.000 3.053 230 M HA 0.173 4.681 4.480 0.047 0.000 0.293 230 M C -2.119 174.258 176.300 0.127 0.000 1.470 230 M CA -1.432 53.960 55.300 0.154 0.000 0.582 230 M CB 1.211 33.872 32.600 0.102 0.000 1.435 230 M HN 0.026 nan 8.290 nan 0.000 0.451 231 P HA 0.014 nan 4.420 nan 0.000 0.227 231 P C 0.136 177.501 177.300 0.109 0.000 1.161 231 P CA 1.107 64.260 63.100 0.089 0.000 0.788 231 P CB 0.307 32.047 31.700 0.067 0.000 0.822 232 D N -0.811 119.707 120.400 0.197 0.000 2.440 232 D HA 0.206 4.874 4.640 0.047 0.000 0.216 232 D C 0.551 176.993 176.300 0.237 0.000 1.150 232 D CA -0.179 53.955 54.000 0.223 0.000 0.832 232 D CB 0.264 41.206 40.800 0.237 0.000 0.992 232 D HN 0.041 nan 8.370 nan 0.000 0.502 233 A N 0.779 123.629 122.820 0.049 0.000 2.511 233 A HA 0.388 4.736 4.320 0.047 0.000 0.242 233 A C 0.127 177.651 177.584 -0.100 0.000 1.069 233 A CA 0.236 52.089 52.037 -0.307 0.000 0.763 233 A CB 0.510 19.285 19.000 -0.374 0.000 1.001 233 A HN 0.019 nan 8.150 nan 0.000 0.498 234 V N 2.131 121.990 119.914 -0.092 0.000 2.817 234 V HA 0.671 4.819 4.120 0.047 0.000 0.303 234 V C 0.585 176.729 176.094 0.082 0.000 1.151 234 V CA 0.087 62.424 62.300 0.061 0.000 0.929 234 V CB 1.861 33.796 31.823 0.187 0.000 1.030 234 V HN 1.382 nan 8.190 nan 0.000 0.427 235 G N 2.122 111.003 108.800 0.135 0.000 3.209 235 G HA2 0.667 4.655 3.960 0.047 0.000 0.236 235 G HA3 0.667 4.655 3.960 0.047 0.000 0.236 235 G C -0.821 174.276 174.900 0.327 0.000 1.329 235 G CA -0.736 44.464 45.100 0.167 0.000 1.015 235 G HN 0.581 nan 8.290 nan 0.000 0.571 236 V N 2.259 122.336 119.914 0.271 0.000 2.508 236 V HA 0.223 4.370 4.120 0.047 0.000 0.281 236 V C -1.909 174.273 176.094 0.148 0.000 1.041 236 V CA -0.868 61.587 62.300 0.258 0.000 1.016 236 V CB 1.022 32.965 31.823 0.198 0.000 0.984 236 V HN 0.420 nan 8.190 nan 0.000 0.478 237 P HA 0.153 nan 4.420 nan 0.000 0.271 237 P C 0.813 178.167 177.300 0.091 0.000 1.216 237 P CA -0.198 62.939 63.100 0.062 0.000 0.776 237 P CB 0.709 32.417 31.700 0.013 0.000 0.881 238 I N 2.911 123.539 120.570 0.095 0.000 2.454 238 I HA -0.273 3.925 4.170 0.047 0.000 0.254 238 I C 1.570 177.765 176.117 0.130 0.000 1.156 238 I CA 1.770 63.152 61.300 0.137 0.000 1.433 238 I CB -0.330 37.735 38.000 0.108 0.000 1.082 238 I HN 0.336 nan 8.210 nan 0.000 0.432 239 E N 0.007 120.259 120.200 0.087 0.000 2.038 239 E HA -0.214 4.164 4.350 0.047 0.000 0.195 239 E C 2.276 178.938 176.600 0.103 0.000 1.000 239 E CA 1.836 58.282 56.400 0.076 0.000 0.803 239 E CB -0.601 29.123 29.700 0.042 0.000 0.750 239 E HN 0.385 nan 8.360 nan 0.000 0.448 240 S N 0.554 116.310 115.700 0.094 0.000 2.365 240 S HA -0.183 4.315 4.470 0.047 0.000 0.225 240 S C 2.033 176.697 174.600 0.106 0.000 1.039 240 S CA 1.244 59.509 58.200 0.108 0.000 1.033 240 S CB -0.392 62.849 63.200 0.068 0.000 0.887 240 S HN 0.194 nan 8.310 nan 0.000 0.447 241 I N 1.157 121.787 120.570 0.100 0.000 2.208 241 I HA -0.169 4.029 4.170 0.047 0.000 0.245 241 I C 2.145 178.312 176.117 0.084 0.000 1.097 241 I CA 0.986 62.328 61.300 0.070 0.000 1.363 241 I CB -0.528 37.545 38.000 0.122 0.000 1.051 241 I HN 0.167 nan 8.210 nan 0.000 0.413 242 V N 0.155 120.156 119.914 0.146 0.000 2.358 242 V HA -0.329 3.819 4.120 0.047 0.000 0.246 242 V C 2.402 178.590 176.094 0.156 0.000 1.047 242 V CA 2.120 64.509 62.300 0.147 0.000 1.035 242 V CB -1.065 30.844 31.823 0.144 0.000 0.658 242 V HN 0.517 nan 8.190 nan 0.000 0.452 243 H N 0.484 119.574 119.070 0.033 0.000 2.265 243 H HA -0.255 4.329 4.556 0.047 0.000 0.295 243 H C 2.300 177.630 175.328 0.004 0.000 1.084 243 H CA 1.656 57.714 56.048 0.017 0.000 1.261 243 H CB 0.058 29.827 29.762 0.011 0.000 1.360 243 H HN 0.418 nan 8.280 nan 0.000 0.487 244 A N 0.848 123.667 122.820 -0.001 0.000 1.940 244 A HA -0.162 4.186 4.320 0.047 0.000 0.219 244 A C 2.519 180.067 177.584 -0.060 0.000 1.176 244 A CA 1.619 53.590 52.037 -0.110 0.000 0.631 244 A CB -0.772 18.169 19.000 -0.099 0.000 0.814 244 A HN 0.512 nan 8.150 nan 0.000 0.446 245 I N -0.417 120.142 120.570 -0.019 0.000 2.163 245 I HA -0.227 3.971 4.170 0.047 0.000 0.243 245 I C 2.575 178.690 176.117 -0.003 0.000 1.085 245 I CA 1.360 62.645 61.300 -0.025 0.000 1.347 245 I CB -0.409 37.597 38.000 0.009 0.000 1.044 245 I HN 0.404 nan 8.210 nan 0.000 0.408 246 G N -0.427 108.400 108.800 0.046 0.000 2.598 246 G HA2 -0.119 3.869 3.960 0.047 0.000 0.215 246 G HA3 -0.119 3.869 3.960 0.047 0.000 0.215 246 G C 1.347 176.266 174.900 0.032 0.000 1.131 246 G CA 0.173 45.305 45.100 0.052 0.000 0.785 246 G HN 0.414 nan 8.290 nan 0.000 0.539 247 E N -0.504 119.703 120.200 0.012 0.000 2.479 247 E HA 0.249 4.627 4.350 0.047 0.000 0.193 247 E C 1.684 178.257 176.600 -0.045 0.000 1.049 247 E CA 0.408 56.797 56.400 -0.018 0.000 0.870 247 E CB 0.485 30.152 29.700 -0.055 0.000 0.944 247 E HN 0.429 nan 8.360 nan 0.000 0.492 248 G N 0.852 109.619 108.800 -0.056 0.000 2.672 248 G HA2 -0.198 3.790 3.960 0.047 0.000 0.197 248 G HA3 -0.198 3.790 3.960 0.047 0.000 0.197 248 G C 0.307 175.153 174.900 -0.090 0.000 0.995 248 G CA -0.402 44.654 45.100 -0.073 0.000 0.754 248 G HN 0.093 nan 8.290 nan 0.000 0.505 249 V N 1.678 121.535 119.914 -0.095 0.000 2.458 249 V HA 0.201 4.349 4.120 0.047 0.000 0.287 249 V C 1.411 177.420 176.094 -0.141 0.000 1.009 249 V CA 0.875 63.104 62.300 -0.117 0.000 1.091 249 V CB 0.881 32.628 31.823 -0.126 0.000 0.960 249 V HN 0.496 nan 8.190 nan 0.000 0.476 250 C N 4.283 123.491 119.300 -0.153 0.000 3.228 250 C HA 0.319 4.807 4.460 0.047 0.000 0.290 250 C C 0.832 175.713 174.990 -0.183 0.000 1.301 250 C CA -0.357 58.555 59.018 -0.176 0.000 1.703 250 C CB -0.822 26.806 27.740 -0.187 0.000 2.141 250 C HN 0.858 nan 8.230 nan 0.000 0.656 251 K N 1.603 121.880 120.400 -0.206 0.000 2.501 251 K HA 0.633 4.981 4.320 0.047 0.000 0.252 251 K C -1.748 174.664 176.600 -0.314 0.000 0.934 251 K CA -0.360 55.781 56.287 -0.244 0.000 0.797 251 K CB 1.118 33.486 32.500 -0.219 0.000 1.270 251 K HN 0.032 nan 8.250 nan 0.000 0.431 252 I N 2.754 123.080 120.570 -0.407 0.000 2.500 252 I HA 0.249 4.447 4.170 0.047 0.000 0.286 252 I C -1.141 174.743 176.117 -0.388 0.000 1.063 252 I CA -0.997 60.024 61.300 -0.465 0.000 1.062 252 I CB 1.448 38.926 38.000 -0.870 0.000 1.223 252 I HN 0.560 nan 8.210 nan 0.000 0.435 253 N N 5.137 123.637 118.700 -0.334 0.000 2.414 253 N HA 0.460 5.228 4.740 0.047 0.000 0.256 253 N C -0.586 174.852 175.510 -0.120 0.000 1.029 253 N CA -0.175 52.703 53.050 -0.287 0.000 0.948 253 N CB 1.931 40.157 38.487 -0.436 0.000 1.102 253 N HN 0.322 nan 8.380 nan 0.000 0.496 254 V N 1.962 121.851 119.914 -0.041 0.000 2.483 254 V HA 0.308 4.456 4.120 0.047 0.000 0.297 254 V C 0.124 176.337 176.094 0.198 0.000 1.027 254 V CA -0.482 61.898 62.300 0.133 0.000 0.855 254 V CB 1.924 33.932 31.823 0.308 0.000 0.995 254 V HN 0.619 nan 8.190 nan 0.000 0.424 255 D N 1.578 122.074 120.400 0.162 0.000 2.618 255 D HA 0.004 4.672 4.640 0.047 0.000 0.278 255 D C 1.848 178.215 176.300 0.112 0.000 1.203 255 D CA 0.978 55.068 54.000 0.150 0.000 1.073 255 D CB 0.714 41.602 40.800 0.148 0.000 1.632 255 D HN 0.404 nan 8.370 nan 0.000 0.473 256 S N 0.875 116.631 115.700 0.095 0.000 2.419 256 S HA -0.107 4.391 4.470 0.047 0.000 0.233 256 S C 1.216 175.842 174.600 0.043 0.000 1.016 256 S CA 1.116 59.350 58.200 0.058 0.000 0.974 256 S CB -0.103 63.121 63.200 0.040 0.000 0.786 256 S HN 0.260 nan 8.310 nan 0.000 0.492 257 D N 1.429 121.867 120.400 0.063 0.000 2.117 257 D HA 0.020 4.688 4.640 0.047 0.000 0.198 257 D C 2.145 178.465 176.300 0.033 0.000 0.982 257 D CA 0.932 54.961 54.000 0.048 0.000 0.828 257 D CB -0.348 40.498 40.800 0.076 0.000 0.967 257 D HN 0.252 nan 8.370 nan 0.000 0.464 258 S N 0.217 115.946 115.700 0.048 0.000 2.368 258 S HA -0.081 4.417 4.470 0.047 0.000 0.224 258 S C 1.896 176.505 174.600 0.014 0.000 1.029 258 S CA 0.695 58.907 58.200 0.021 0.000 0.988 258 S CB 0.044 63.267 63.200 0.037 0.000 0.838 258 S HN 0.241 nan 8.310 nan 0.000 0.462 259 R N 0.804 121.318 120.500 0.024 0.000 2.091 259 R HA 0.009 4.377 4.340 0.047 0.000 0.238 259 R C 2.359 178.661 176.300 0.004 0.000 1.136 259 R CA 1.489 57.596 56.100 0.011 0.000 0.959 259 R CB -0.368 29.940 30.300 0.014 0.000 0.856 259 R HN 0.410 nan 8.270 nan 0.000 0.437 260 M N -0.096 119.507 119.600 0.005 0.000 2.200 260 M HA -0.045 4.462 4.480 0.047 0.000 0.265 260 M C 2.536 178.834 176.300 -0.004 0.000 1.066 260 M CA 1.468 56.768 55.300 -0.000 0.000 1.127 260 M CB -0.234 32.363 32.600 -0.005 0.000 1.379 260 M HN 0.237 nan 8.290 nan 0.000 0.420 261 A N 0.474 123.290 122.820 -0.007 0.000 1.877 261 A HA -0.221 4.127 4.320 0.047 0.000 0.216 261 A C 2.177 179.748 177.584 -0.021 0.000 1.186 261 A CA 1.938 53.965 52.037 -0.016 0.000 0.620 261 A CB -0.682 18.303 19.000 -0.025 0.000 0.822 261 A HN 0.539 nan 8.150 nan 0.000 0.443 262 M N -0.477 119.111 119.600 -0.020 0.000 2.080 262 M HA -0.142 4.366 4.480 0.047 0.000 0.260 262 M C 2.037 178.316 176.300 -0.036 0.000 1.068 262 M CA 2.469 57.755 55.300 -0.023 0.000 1.109 262 M CB -0.485 32.108 32.600 -0.011 0.000 1.342 262 M HN 0.347 nan 8.290 nan 0.000 0.405 263 T N 0.072 114.607 114.554 -0.031 0.000 2.777 263 T HA -0.043 4.335 4.350 0.047 0.000 0.266 263 T C 1.675 176.343 174.700 -0.052 0.000 1.040 263 T CA 1.412 63.486 62.100 -0.044 0.000 1.141 263 T CB -0.997 67.862 68.868 -0.015 0.000 0.868 263 T HN 0.700 nan 8.240 nan 0.000 0.444 264 G N 1.307 110.094 108.800 -0.021 0.000 2.459 264 G HA2 -0.092 3.896 3.960 0.047 0.000 0.217 264 G HA3 -0.092 3.896 3.960 0.047 0.000 0.217 264 G C 1.864 176.738 174.900 -0.044 0.000 1.183 264 G CA 0.987 46.089 45.100 0.003 0.000 0.776 264 G HN 0.569 nan 8.290 nan 0.000 0.552 265 A N 0.972 123.755 122.820 -0.062 0.000 1.873 265 A HA -0.076 4.272 4.320 0.047 0.000 0.218 265 A C 2.436 179.930 177.584 -0.149 0.000 1.193 265 A CA 1.676 53.660 52.037 -0.088 0.000 0.629 265 A CB -0.470 18.495 19.000 -0.057 0.000 0.826 265 A HN 0.414 nan 8.150 nan 0.000 0.447 266 I N -1.161 119.296 120.570 -0.188 0.000 2.226 266 I HA -0.267 3.931 4.170 0.047 0.000 0.245 266 I C 2.753 178.522 176.117 -0.580 0.000 1.100 266 I CA 1.468 62.519 61.300 -0.414 0.000 1.374 266 I CB -0.424 37.279 38.000 -0.495 0.000 1.057 266 I HN 0.274 nan 8.210 nan 0.000 0.413 267 R N 0.871 121.184 120.500 -0.311 0.000 2.092 267 R HA -0.173 4.194 4.340 0.047 0.000 0.231 267 R C 2.370 178.571 176.300 -0.165 0.000 1.119 267 R CA 1.220 57.244 56.100 -0.126 0.000 0.970 267 R CB -0.259 30.060 30.300 0.033 0.000 0.864 267 R HN 0.369 nan 8.270 nan 0.000 0.440 268 K N 0.981 121.156 120.400 -0.374 0.000 2.031 268 K HA -0.087 4.261 4.320 0.047 0.000 0.205 268 K C 1.924 178.225 176.600 -0.498 0.000 1.049 268 K CA 1.259 57.014 56.287 -0.887 0.000 0.939 268 K CB 0.036 32.020 32.500 -0.859 0.000 0.717 268 K HN -0.031 nan 8.250 nan 0.000 0.438 269 V N 1.445 121.202 119.914 -0.262 0.000 2.332 269 V HA -0.241 3.907 4.120 0.047 0.000 0.248 269 V C 2.326 178.485 176.094 0.109 0.000 1.055 269 V CA 1.649 63.907 62.300 -0.069 0.000 1.038 269 V CB -0.686 31.167 31.823 0.051 0.000 0.651 269 V HN 0.265 nan 8.190 nan 0.000 0.450 270 F N -0.129 119.752 119.950 -0.115 0.000 2.202 270 F HA -0.115 4.440 4.527 0.047 0.000 0.301 270 F C 2.202 177.966 175.800 -0.060 0.000 1.082 270 F CA 1.006 58.952 58.000 -0.090 0.000 1.313 270 F CB -0.818 38.110 39.000 -0.120 0.000 1.024 270 F HN 0.031 nan 8.300 nan 0.000 0.495 271 V N -0.871 119.093 119.914 0.083 0.000 2.492 271 V HA -0.079 4.069 4.120 0.047 0.000 0.241 271 V C 2.127 178.217 176.094 -0.007 0.000 1.041 271 V CA 1.043 63.377 62.300 0.057 0.000 1.057 271 V CB -0.295 31.626 31.823 0.164 0.000 0.711 271 V HN 0.073 nan 8.190 nan 0.000 0.468 272 E N 0.050 120.156 120.200 -0.157 0.000 2.204 272 E HA -0.097 4.280 4.350 0.047 0.000 0.194 272 E C 0.362 176.803 176.600 -0.264 0.000 0.989 272 E CA 1.019 57.258 56.400 -0.269 0.000 0.824 272 E CB -0.106 29.290 29.700 -0.507 0.000 0.756 272 E HN 0.756 nan 8.360 nan 0.000 0.477 273 H N -0.263 118.833 119.070 0.045 0.000 2.439 273 H HA 0.131 4.715 4.556 0.046 0.000 0.228 273 H C -1.824 173.557 175.328 0.089 0.000 1.423 273 H CA -1.346 54.741 56.048 0.065 0.000 1.386 273 H CB 1.069 30.872 29.762 0.069 0.000 1.641 273 H HN -0.019 nan 8.280 nan 0.000 0.508 274 P HA -0.216 nan 4.420 nan 0.000 0.225 274 P C 1.387 178.742 177.300 0.091 0.000 1.148 274 P CA 1.048 64.200 63.100 0.087 0.000 0.779 274 P CB 0.482 32.206 31.700 0.041 0.000 0.780 275 E N 0.862 121.140 120.200 0.129 0.000 2.418 275 E HA -0.091 4.287 4.350 0.047 0.000 0.197 275 E C 0.236 176.977 176.600 0.236 0.000 1.026 275 E CA 0.630 57.112 56.400 0.136 0.000 0.862 275 E CB -0.287 29.479 29.700 0.111 0.000 0.799 275 E HN 0.263 nan 8.360 nan 0.000 0.518 276 K N 0.544 121.095 120.400 0.252 0.000 2.201 276 K HA 0.239 4.587 4.320 0.047 0.000 0.278 276 K C 0.006 176.845 176.600 0.398 0.000 1.027 276 K CA -0.349 56.108 56.287 0.284 0.000 0.909 276 K CB 0.620 33.258 32.500 0.230 0.000 1.062 276 K HN 0.155 nan 8.250 nan 0.000 0.465 277 F N -1.469 118.586 119.950 0.175 0.000 2.856 277 F HA 0.233 4.788 4.527 0.047 0.000 0.338 277 F C 0.100 176.020 175.800 0.201 0.000 1.100 277 F CA -0.847 57.275 58.000 0.202 0.000 1.150 277 F CB 0.429 39.489 39.000 0.099 0.000 1.101 277 F HN 0.276 nan 8.300 nan 0.000 0.548 278 D N 4.189 124.379 120.400 -0.349 0.000 2.339 278 D HA 0.204 4.872 4.640 0.047 0.000 0.256 278 D C -1.679 174.441 176.300 -0.300 0.000 1.214 278 D CA -2.422 51.373 54.000 -0.341 0.000 0.877 278 D CB 1.697 42.260 40.800 -0.395 0.000 1.111 278 D HN -0.052 nan 8.370 nan 0.000 0.478 279 P HA -0.112 nan 4.420 nan 0.000 0.220 279 P C 1.119 177.944 177.300 -0.792 0.000 1.144 279 P CA 0.959 63.535 63.100 -0.875 0.000 0.800 279 P CB 0.225 31.738 31.700 -0.312 0.000 0.772 280 R N -0.467 119.784 120.500 -0.415 0.000 2.120 280 R HA -0.104 4.264 4.340 0.047 0.000 0.234 280 R C 1.453 177.593 176.300 -0.266 0.000 1.123 280 R CA 1.214 57.145 56.100 -0.280 0.000 0.975 280 R CB -0.668 29.523 30.300 -0.183 0.000 0.866 280 R HN 0.206 nan 8.270 nan 0.000 0.446 281 D N -0.471 119.760 120.400 -0.280 0.000 2.310 281 D HA -0.135 4.533 4.640 0.047 0.000 0.212 281 D C 1.134 177.415 176.300 -0.032 0.000 0.965 281 D CA 1.134 55.065 54.000 -0.115 0.000 0.879 281 D CB 0.133 40.924 40.800 -0.015 0.000 0.921 281 D HN 0.512 nan 8.370 nan 0.000 0.510 282 Y N -3.034 117.248 120.300 -0.030 0.000 2.512 282 Y HA 0.283 4.862 4.550 0.047 0.000 0.268 282 Y C 1.511 177.351 175.900 -0.101 0.000 1.102 282 Y CA -0.380 57.666 58.100 -0.088 0.000 1.261 282 Y CB -0.173 38.177 38.460 -0.183 0.000 1.250 282 Y HN -0.245 nan 8.280 nan 0.000 0.506 283 L N 1.549 122.651 121.223 -0.202 0.000 2.270 283 L HA 0.253 4.621 4.340 0.047 0.000 0.210 283 L C 2.338 179.161 176.870 -0.079 0.000 1.104 283 L CA 1.385 56.167 54.840 -0.098 0.000 0.804 283 L CB -1.359 40.613 42.059 -0.145 0.000 0.937 283 L HN 0.517 nan 8.230 nan 0.000 0.450 284 G N 0.443 109.182 108.800 -0.102 0.000 2.453 284 G HA2 -0.184 3.804 3.960 0.047 0.000 0.215 284 G HA3 -0.184 3.804 3.960 0.047 0.000 0.215 284 G C -0.494 174.379 174.900 -0.045 0.000 1.201 284 G CA 0.581 45.640 45.100 -0.068 0.000 0.784 284 G HN 0.279 nan 8.290 nan 0.000 0.545 285 P HA -0.137 nan 4.420 nan 0.000 0.216 285 P C 2.125 179.406 177.300 -0.032 0.000 1.157 285 P CA 2.017 65.101 63.100 -0.027 0.000 0.880 285 P CB -0.476 31.215 31.700 -0.016 0.000 0.791 286 G N -0.423 108.359 108.800 -0.028 0.000 2.422 286 G HA2 -0.278 3.710 3.960 0.047 0.000 0.218 286 G HA3 -0.278 3.710 3.960 0.047 0.000 0.218 286 G C 1.707 176.589 174.900 -0.030 0.000 1.146 286 G CA 0.717 45.800 45.100 -0.028 0.000 0.769 286 G HN 0.241 nan 8.290 nan 0.000 0.547 287 R N 0.445 120.926 120.500 -0.032 0.000 2.073 287 R HA -0.095 4.273 4.340 0.047 0.000 0.234 287 R C 1.961 178.235 176.300 -0.043 0.000 1.134 287 R CA 1.832 57.911 56.100 -0.035 0.000 0.952 287 R CB -0.375 29.906 30.300 -0.032 0.000 0.850 287 R HN 0.173 nan 8.270 nan 0.000 0.433 288 D N 0.434 120.810 120.400 -0.040 0.000 2.144 288 D HA -0.129 4.539 4.640 0.047 0.000 0.199 288 D C 1.739 178.011 176.300 -0.046 0.000 0.984 288 D CA 1.558 55.533 54.000 -0.041 0.000 0.834 288 D CB -0.245 40.535 40.800 -0.034 0.000 0.955 288 D HN 0.434 nan 8.370 nan 0.000 0.465 289 A N 0.748 123.542 122.820 -0.042 0.000 1.898 289 A HA -0.101 4.247 4.320 0.047 0.000 0.216 289 A C 2.371 179.923 177.584 -0.053 0.000 1.181 289 A CA 0.657 52.669 52.037 -0.042 0.000 0.620 289 A CB -0.662 18.317 19.000 -0.035 0.000 0.819 289 A HN 0.169 nan 8.150 nan 0.000 0.442 290 I N -0.231 120.304 120.570 -0.058 0.000 2.113 290 I HA -0.324 3.874 4.170 0.047 0.000 0.242 290 I C 2.621 178.670 176.117 -0.113 0.000 1.064 290 I CA 2.050 63.301 61.300 -0.081 0.000 1.320 290 I CB -0.911 37.040 38.000 -0.081 0.000 1.028 290 I HN 0.269 nan 8.210 nan 0.000 0.406 291 T N 0.099 114.592 114.554 -0.102 0.000 2.746 291 T HA -0.150 4.228 4.350 0.047 0.000 0.267 291 T C 1.785 176.421 174.700 -0.106 0.000 1.039 291 T CA 1.263 63.294 62.100 -0.115 0.000 1.142 291 T CB -0.178 68.637 68.868 -0.088 0.000 0.866 291 T HN 0.308 nan 8.240 nan 0.000 0.444 292 E N 0.968 121.120 120.200 -0.080 0.000 2.152 292 E HA 0.009 4.387 4.350 0.047 0.000 0.192 292 E C 2.080 178.637 176.600 -0.073 0.000 0.983 292 E CA 0.420 56.779 56.400 -0.068 0.000 0.818 292 E CB -0.419 29.252 29.700 -0.049 0.000 0.758 292 E HN 0.389 nan 8.360 nan 0.000 0.467 293 M N 0.178 119.733 119.600 -0.076 0.000 2.229 293 M HA -0.106 4.402 4.480 0.047 0.000 0.264 293 M C 1.476 177.714 176.300 -0.102 0.000 1.063 293 M CA 1.077 56.333 55.300 -0.073 0.000 1.114 293 M CB -0.055 32.509 32.600 -0.059 0.000 1.387 293 M HN 0.079 nan 8.290 nan 0.000 0.420 294 L N 0.176 121.314 121.223 -0.141 0.000 2.477 294 L HA 0.041 4.409 4.340 0.047 0.000 0.220 294 L C 1.866 178.632 176.870 -0.173 0.000 1.106 294 L CA 0.417 55.139 54.840 -0.195 0.000 0.851 294 L CB -0.512 41.356 42.059 -0.318 0.000 0.994 294 L HN 0.132 nan 8.230 nan 0.000 0.462 295 I N 1.149 121.639 120.570 -0.134 0.000 2.113 295 I HA -0.147 4.051 4.170 0.047 0.000 0.238 295 I C -0.270 175.782 176.117 -0.109 0.000 1.070 295 I CA 1.432 62.667 61.300 -0.110 0.000 1.332 295 I CB -2.311 35.639 38.000 -0.084 0.000 1.044 295 I HN 0.174 nan 8.210 nan 0.000 0.402 296 P HA -0.201 nan 4.420 nan 0.000 0.218 296 P C 1.730 178.937 177.300 -0.155 0.000 1.149 296 P CA 1.593 64.634 63.100 -0.099 0.000 0.817 296 P CB -0.026 31.628 31.700 -0.076 0.000 0.785 297 K N -0.164 120.102 120.400 -0.223 0.000 2.026 297 K HA -0.120 4.228 4.320 0.047 0.000 0.208 297 K C 2.030 178.242 176.600 -0.648 0.000 1.048 297 K CA 1.291 57.309 56.287 -0.448 0.000 0.929 297 K CB -0.345 31.911 32.500 -0.406 0.000 0.713 297 K HN -0.109 nan 8.250 nan 0.000 0.439 298 I N 2.191 122.557 120.570 -0.341 0.000 2.208 298 I HA -0.262 3.936 4.170 0.047 0.000 0.245 298 I C 2.041 178.119 176.117 -0.065 0.000 1.097 298 I CA 1.522 62.737 61.300 -0.141 0.000 1.363 298 I CB -0.995 36.994 38.000 -0.018 0.000 1.051 298 I HN 0.191 nan 8.210 nan 0.000 0.413 299 K N 0.661 121.012 120.400 -0.081 0.000 2.097 299 K HA -0.051 4.297 4.320 0.047 0.000 0.205 299 K C 2.219 178.826 176.600 0.013 0.000 1.050 299 K CA 1.418 57.688 56.287 -0.028 0.000 0.938 299 K CB -0.201 32.276 32.500 -0.039 0.000 0.718 299 K HN 0.301 nan 8.250 nan 0.000 0.442 300 A N 1.220 124.026 122.820 -0.022 0.000 1.898 300 A HA -0.133 4.215 4.320 0.047 0.000 0.216 300 A C 1.855 179.585 177.584 0.243 0.000 1.181 300 A CA 1.174 53.252 52.037 0.068 0.000 0.620 300 A CB -0.599 18.420 19.000 0.032 0.000 0.819 300 A HN 0.142 nan 8.150 nan 0.000 0.442 301 F N -0.525 119.472 119.950 0.078 0.000 2.202 301 F HA 0.098 4.651 4.527 0.044 0.000 0.301 301 F C 2.252 178.127 175.800 0.125 0.000 1.082 301 F CA 0.887 58.943 58.000 0.093 0.000 1.313 301 F CB -1.160 37.896 39.000 0.093 0.000 1.024 301 F HN 0.453 nan 8.300 nan 0.000 0.495 302 G N -1.082 107.884 108.800 0.277 0.000 2.184 302 G HA2 -0.261 3.727 3.960 0.047 0.000 0.206 302 G HA3 -0.261 3.727 3.960 0.047 0.000 0.206 302 G C 1.130 176.035 174.900 0.008 0.000 0.995 302 G CA 0.644 45.851 45.100 0.178 0.000 0.651 302 G HN 0.495 nan 8.290 nan 0.000 0.511 303 S N -0.346 115.362 115.700 0.014 0.000 2.558 303 S HA 0.635 5.133 4.470 0.047 0.000 0.217 303 S C 1.384 175.938 174.600 -0.078 0.000 0.975 303 S CA 1.246 59.312 58.200 -0.224 0.000 0.912 303 S CB 0.349 63.621 63.200 0.121 0.000 0.776 303 S HN 1.902 nan 8.310 nan 0.000 0.526 304 A N 1.054 123.856 122.820 -0.031 0.000 2.524 304 A HA 0.513 4.861 4.320 0.047 0.000 0.250 304 A C 1.489 178.973 177.584 -0.167 0.000 1.078 304 A CA 0.267 52.264 52.037 -0.066 0.000 0.761 304 A CB -1.062 17.906 19.000 -0.054 0.000 1.012 304 A HN 1.586 nan 8.150 nan 0.000 0.500 305 G N 1.436 110.122 108.800 -0.190 0.000 2.157 305 G HA2 -0.196 3.792 3.960 0.047 0.000 0.239 305 G HA3 -0.196 3.792 3.960 0.047 0.000 0.239 305 G C 0.471 175.127 174.900 -0.408 0.000 0.982 305 G CA 0.548 45.472 45.100 -0.292 0.000 0.650 305 G HN 0.957 nan 8.290 nan 0.000 0.527 306 H N -0.725 118.233 119.070 -0.186 0.000 2.755 306 H HA 0.453 5.037 4.556 0.046 0.000 0.273 306 H C 2.488 177.757 175.328 -0.099 0.000 1.055 306 H CA 0.829 56.777 56.048 -0.167 0.000 1.191 306 H CB 0.429 29.997 29.762 -0.323 0.000 1.536 306 H HN 0.527 nan 8.280 nan 0.000 0.529 307 A N 0.727 123.526 122.820 -0.036 0.000 1.948 307 A HA -0.112 4.236 4.320 0.047 0.000 0.220 307 A C 2.374 179.818 177.584 -0.233 0.000 1.177 307 A CA 1.800 53.770 52.037 -0.112 0.000 0.636 307 A CB -0.705 18.245 19.000 -0.083 0.000 0.815 307 A HN 0.380 nan 8.150 nan 0.000 0.449 308 G N -1.506 107.198 108.800 -0.159 0.000 3.434 308 G HA2 0.267 4.255 3.960 0.047 0.000 0.258 308 G HA3 0.267 4.255 3.960 0.047 0.000 0.258 308 G C 0.322 175.164 174.900 -0.097 0.000 1.128 308 G CA 0.526 45.535 45.100 -0.151 0.000 0.792 308 G HN 0.329 nan 8.290 nan 0.000 0.539 309 D N 0.079 120.447 120.400 -0.053 0.000 2.219 309 D HA 0.040 4.708 4.640 0.047 0.000 0.205 309 D C 0.410 176.863 176.300 0.255 0.000 0.970 309 D CA 0.945 55.038 54.000 0.155 0.000 0.851 309 D CB 0.012 41.031 40.800 0.365 0.000 0.943 309 D HN 0.644 nan 8.370 nan 0.000 0.488 310 Y N -2.452 117.898 120.300 0.083 0.000 2.562 310 Y HA 0.587 5.164 4.550 0.045 0.000 0.345 310 Y C -0.477 175.466 175.900 0.071 0.000 1.045 310 Y CA -1.879 56.271 58.100 0.082 0.000 1.028 310 Y CB 0.991 39.508 38.460 0.095 0.000 1.297 310 Y HN -0.456 nan 8.280 nan 0.000 0.463 311 K N 1.516 122.042 120.400 0.210 0.000 2.258 311 K HA 0.486 4.834 4.320 0.047 0.000 0.284 311 K C -1.398 175.330 176.600 0.214 0.000 1.051 311 K CA -0.484 55.885 56.287 0.135 0.000 0.923 311 K CB 1.026 33.586 32.500 0.100 0.000 1.046 311 K HN 0.694 nan 8.250 nan 0.000 0.474 312 V N 5.909 125.922 119.914 0.166 0.000 2.439 312 V HA 0.093 4.240 4.120 0.047 0.000 0.271 312 V C -0.150 176.047 176.094 0.172 0.000 1.040 312 V CA -0.737 61.694 62.300 0.217 0.000 1.002 312 V CB 0.932 32.845 31.823 0.150 0.000 1.000 312 V HN 0.540 nan 8.190 nan 0.000 0.477 313 V N 5.781 125.824 119.914 0.214 0.000 2.508 313 V HA 0.165 4.313 4.120 0.047 0.000 0.281 313 V C 0.875 177.012 176.094 0.071 0.000 1.041 313 V CA -0.247 62.143 62.300 0.151 0.000 1.016 313 V CB 1.132 33.114 31.823 0.265 0.000 0.984 313 V HN 1.059 nan 8.190 nan 0.000 0.478 314 S N 5.061 120.762 115.700 0.002 0.000 2.573 314 S HA 0.207 4.705 4.470 0.047 0.000 0.277 314 S C 1.190 175.738 174.600 -0.086 0.000 1.346 314 S CA -0.542 57.645 58.200 -0.022 0.000 1.034 314 S CB 0.552 63.735 63.200 -0.029 0.000 0.879 314 S HN 0.599 nan 8.310 nan 0.000 0.528 315 L N 0.382 121.579 121.223 -0.043 0.000 2.064 315 L HA -0.220 4.148 4.340 0.047 0.000 0.216 315 L C 2.926 179.716 176.870 -0.132 0.000 1.077 315 L CA 2.267 57.070 54.840 -0.061 0.000 0.766 315 L CB -0.632 41.428 42.059 0.001 0.000 0.890 315 L HN 0.866 nan 8.230 nan 0.000 0.435 316 E N 0.655 120.792 120.200 -0.106 0.000 2.033 316 E HA -0.262 4.116 4.350 0.047 0.000 0.199 316 E C 1.913 178.398 176.600 -0.192 0.000 1.011 316 E CA 1.873 58.203 56.400 -0.115 0.000 0.815 316 E CB -0.088 29.567 29.700 -0.075 0.000 0.755 316 E HN 0.470 nan 8.360 nan 0.000 0.451 317 E N -0.602 119.461 120.200 -0.227 0.000 2.418 317 E HA -0.015 4.363 4.350 0.047 0.000 0.197 317 E C 1.704 177.916 176.600 -0.647 0.000 1.026 317 E CA 0.512 56.728 56.400 -0.306 0.000 0.862 317 E CB -0.034 29.549 29.700 -0.196 0.000 0.799 317 E HN 0.335 nan 8.360 nan 0.000 0.518 318 A N 1.505 123.828 122.820 -0.830 0.000 2.067 318 A HA -0.162 4.186 4.320 0.047 0.000 0.219 318 A C 1.794 178.850 177.584 -0.879 0.000 1.158 318 A CA 0.893 52.040 52.037 -1.484 0.000 0.661 318 A CB -0.165 18.197 19.000 -1.062 0.000 0.801 318 A HN 0.040 nan 8.150 nan 0.000 0.452 319 K N -0.303 119.836 120.400 -0.434 0.000 2.442 319 K HA -0.044 4.304 4.320 0.047 0.000 0.198 319 K C 1.901 178.388 176.600 -0.188 0.000 1.044 319 K CA 0.832 57.008 56.287 -0.185 0.000 0.948 319 K CB -0.173 32.258 32.500 -0.114 0.000 0.762 319 K HN 0.498 nan 8.250 nan 0.000 0.472 320 A N 0.284 122.900 122.820 -0.340 0.000 1.984 320 A HA -0.059 4.289 4.320 0.047 0.000 0.214 320 A C 1.379 178.881 177.584 -0.136 0.000 1.173 320 A CA 0.120 52.035 52.037 -0.203 0.000 0.673 320 A CB -0.386 18.508 19.000 -0.177 0.000 0.830 320 A HN 0.308 nan 8.150 nan 0.000 0.453 321 W N -0.548 120.518 121.300 -0.390 0.000 2.350 321 W HA -0.154 4.533 4.660 0.046 0.000 0.289 321 W C 1.692 177.939 176.519 -0.453 0.000 1.215 321 W CA 1.061 58.090 57.345 -0.528 0.000 1.236 321 W CB -1.217 27.711 29.460 -0.886 0.000 1.130 321 W HN 0.555 nan 8.180 nan 0.000 0.541 322 Y N -0.401 119.952 120.300 0.089 0.000 2.353 322 Y HA 0.120 4.697 4.550 0.045 0.000 0.294 322 Y C 1.657 177.573 175.900 0.027 0.000 1.135 322 Y CA -0.156 57.949 58.100 0.008 0.000 1.176 322 Y CB -1.142 37.258 38.460 -0.102 0.000 1.124 322 Y HN -0.290 nan 8.280 nan 0.000 0.537 323 K N 0.000 120.485 120.400 0.142 0.000 2.780 323 K HA 0.000 4.348 4.320 0.047 0.000 0.191 323 K CA 0.000 56.332 56.287 0.076 0.000 0.838 323 K CB 0.000 32.523 32.500 0.038 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543