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 3fs3_1_A DATA FIRST_RESID 33 DATA SEQUENCE TDLTEEQKET LKKLKLYQKE YYDYESKFEY ELFLLRQKYH DLYGPIYDKR DATA SEQUENCE REALVGXXXA KIGTPNLPEF WLRALRNNNT VSHVIEDHDE EILVYLNDIR DATA SEQUENCE CDYIKXXXXX XXGFILSFYF ATNPFFSNSV LTKTYHMKXX XXXXXXVLLH DATA SEQUENCE TEATVIDWYD NKNILKKXXX XXXXXXXXXX XXXXXXXXXR DSFFHFFTSH DATA SEQUENCE KVXXXXXXXX XXXXEVAQLE MIIEGDYEVA LTIKERIIPY AVDYYLGII 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.700 174.700 -0.000 0.000 1.109 33 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 33 T CB 0.000 68.868 68.868 0.001 0.000 0.612 34 D N 1.994 122.394 120.400 0.000 0.000 2.738 34 D HA 0.482 5.168 4.640 0.078 0.000 0.246 34 D C -0.095 176.205 176.300 0.000 0.000 1.270 34 D CA -0.033 53.967 54.000 0.000 0.000 0.833 34 D CB 0.115 40.915 40.800 0.001 0.000 1.040 34 D HN 0.394 nan 8.370 nan 0.000 0.487 35 L N 0.179 121.402 121.223 0.000 0.000 2.431 35 L HA 0.337 4.724 4.340 0.078 0.000 0.260 35 L C 1.378 178.248 176.870 -0.000 0.000 1.098 35 L CA -0.842 53.998 54.840 0.000 0.000 0.800 35 L CB 0.550 42.609 42.059 -0.000 0.000 1.210 35 L HN -0.066 nan 8.230 nan 0.000 0.465 36 T N -3.181 111.373 114.554 0.001 0.000 2.813 36 T HA 0.085 4.482 4.350 0.078 0.000 0.297 36 T C 0.934 175.633 174.700 -0.000 0.000 1.036 36 T CA -0.709 61.391 62.100 0.000 0.000 1.044 36 T CB 0.961 69.830 68.868 0.001 0.000 0.993 36 T HN 0.505 nan 8.240 nan 0.000 0.535 37 E N 0.473 120.672 120.200 -0.001 0.000 2.118 37 E HA -0.194 4.203 4.350 0.078 0.000 0.195 37 E C 1.948 178.547 176.600 -0.002 0.000 0.992 37 E CA 1.493 57.892 56.400 -0.002 0.000 0.804 37 E CB -0.342 29.357 29.700 -0.001 0.000 0.741 37 E HN 0.952 nan 8.360 nan 0.000 0.458 38 E N 0.835 121.036 120.200 0.000 0.000 2.058 38 E HA -0.238 4.158 4.350 0.078 0.000 0.194 38 E C 1.913 178.514 176.600 0.001 0.000 0.997 38 E CA 1.255 57.657 56.400 0.002 0.000 0.801 38 E CB 0.044 29.746 29.700 0.004 0.000 0.746 38 E HN 0.319 nan 8.360 nan 0.000 0.450 39 Q N 0.128 119.929 119.800 0.001 0.000 2.172 39 Q HA -0.107 4.280 4.340 0.078 0.000 0.200 39 Q C 2.154 178.152 176.000 -0.003 0.000 0.964 39 Q CA 1.199 57.003 55.803 0.001 0.000 0.855 39 Q CB 0.039 28.779 28.738 0.002 0.000 0.918 39 Q HN 0.187 nan 8.270 nan 0.000 0.444 40 K N 0.545 120.942 120.400 -0.005 0.000 2.057 40 K HA -0.159 4.207 4.320 0.078 0.000 0.207 40 K C 1.989 178.579 176.600 -0.016 0.000 1.049 40 K CA 0.982 57.264 56.287 -0.009 0.000 0.931 40 K CB 0.045 32.540 32.500 -0.008 0.000 0.714 40 K HN 0.121 nan 8.250 nan 0.000 0.440 41 E N 0.374 120.565 120.200 -0.014 0.000 2.077 41 E HA -0.136 4.261 4.350 0.078 0.000 0.193 41 E C 2.116 178.699 176.600 -0.029 0.000 0.989 41 E CA 1.337 57.725 56.400 -0.020 0.000 0.800 41 E CB -0.320 29.373 29.700 -0.011 0.000 0.746 41 E HN 0.263 nan 8.360 nan 0.000 0.452 42 T N 1.849 116.395 114.554 -0.014 0.000 2.746 42 T HA -0.161 4.236 4.350 0.078 0.000 0.267 42 T C 1.889 176.572 174.700 -0.027 0.000 1.039 42 T CA 0.997 63.092 62.100 -0.008 0.000 1.142 42 T CB -0.271 68.603 68.868 0.011 0.000 0.866 42 T HN 0.034 nan 8.240 nan 0.000 0.444 43 L N 1.121 122.328 121.223 -0.025 0.000 2.046 43 L HA -0.029 4.358 4.340 0.078 0.000 0.208 43 L C 2.116 178.950 176.870 -0.060 0.000 1.077 43 L CA 1.745 56.567 54.840 -0.030 0.000 0.747 43 L CB -0.429 41.620 42.059 -0.017 0.000 0.896 43 L HN -0.035 nan 8.230 nan 0.000 0.432 44 K N 0.105 120.464 120.400 -0.068 0.000 2.057 44 K HA -0.156 4.211 4.320 0.078 0.000 0.207 44 K C 2.071 178.566 176.600 -0.176 0.000 1.049 44 K CA 1.465 57.699 56.287 -0.090 0.000 0.931 44 K CB -0.421 32.038 32.500 -0.068 0.000 0.714 44 K HN 0.399 nan 8.250 nan 0.000 0.440 45 K N 0.507 120.771 120.400 -0.225 0.000 2.057 45 K HA -0.096 4.270 4.320 0.078 0.000 0.207 45 K C 2.146 178.266 176.600 -0.800 0.000 1.049 45 K CA 0.913 56.905 56.287 -0.492 0.000 0.931 45 K CB -0.194 32.105 32.500 -0.335 0.000 0.714 45 K HN -0.087 nan 8.250 nan 0.000 0.440 46 L N 1.459 122.471 121.223 -0.351 0.000 2.046 46 L HA -0.191 4.196 4.340 0.078 0.000 0.208 46 L C 2.056 178.856 176.870 -0.116 0.000 1.077 46 L CA 1.711 56.468 54.840 -0.138 0.000 0.747 46 L CB -0.431 41.629 42.059 0.002 0.000 0.896 46 L HN 0.006 nan 8.230 nan 0.000 0.432 47 K N -0.732 119.600 120.400 -0.113 0.000 2.097 47 K HA -0.111 4.256 4.320 0.078 0.000 0.206 47 K C 2.090 178.659 176.600 -0.052 0.000 1.049 47 K CA 0.982 57.244 56.287 -0.042 0.000 0.933 47 K CB -0.822 31.662 32.500 -0.025 0.000 0.717 47 K HN 0.163 nan 8.250 nan 0.000 0.442 48 L N 0.448 121.570 121.223 -0.168 0.000 1.989 48 L HA -0.202 4.184 4.340 0.078 0.000 0.211 48 L C 2.103 178.959 176.870 -0.024 0.000 1.071 48 L CA 1.764 56.520 54.840 -0.140 0.000 0.749 48 L CB -0.700 41.201 42.059 -0.263 0.000 0.890 48 L HN 0.094 nan 8.230 nan 0.000 0.431 49 Y N -0.664 119.656 120.300 0.033 0.000 2.224 49 Y HA -0.234 4.362 4.550 0.077 0.000 0.289 49 Y C 2.781 178.704 175.900 0.039 0.000 1.146 49 Y CA 1.322 59.446 58.100 0.039 0.000 1.182 49 Y CB -1.226 37.250 38.460 0.026 0.000 0.983 49 Y HN 0.351 nan 8.280 nan 0.000 0.524 50 Q N 1.117 120.997 119.800 0.132 0.000 2.124 50 Q HA -0.180 4.206 4.340 0.078 0.000 0.202 50 Q C 2.155 178.179 176.000 0.040 0.000 0.977 50 Q CA 1.836 57.642 55.803 0.006 0.000 0.850 50 Q CB -0.164 28.558 28.738 -0.026 0.000 0.901 50 Q HN 0.215 nan 8.270 nan 0.000 0.429 51 K N 0.643 121.130 120.400 0.144 0.000 2.097 51 K HA -0.147 4.220 4.320 0.078 0.000 0.206 51 K C 1.837 178.536 176.600 0.165 0.000 1.049 51 K CA 1.836 58.250 56.287 0.211 0.000 0.933 51 K CB -0.283 32.294 32.500 0.129 0.000 0.717 51 K HN 0.399 nan 8.250 nan 0.000 0.442 52 E N -1.215 119.068 120.200 0.139 0.000 2.106 52 E HA -0.207 4.189 4.350 0.078 0.000 0.192 52 E C 1.790 178.476 176.600 0.144 0.000 0.984 52 E CA 0.990 57.456 56.400 0.109 0.000 0.806 52 E CB -0.244 29.563 29.700 0.177 0.000 0.750 52 E HN 0.457 nan 8.360 nan 0.000 0.458 53 Y N -0.000 120.327 120.300 0.045 0.000 2.097 53 Y HA -0.314 4.280 4.550 0.073 0.000 0.282 53 Y C 1.850 177.771 175.900 0.034 0.000 1.152 53 Y CA 1.957 60.059 58.100 0.005 0.000 1.136 53 Y CB -0.402 37.935 38.460 -0.205 0.000 0.975 53 Y HN 0.107 nan 8.280 nan 0.000 0.498 54 Y N 0.898 121.340 120.300 0.237 0.000 2.256 54 Y HA -0.255 4.339 4.550 0.074 0.000 0.288 54 Y C 2.325 178.228 175.900 0.005 0.000 1.155 54 Y CA 1.370 59.550 58.100 0.134 0.000 1.203 54 Y CB -0.841 37.706 38.460 0.144 0.000 0.980 54 Y HN 0.265 nan 8.280 nan 0.000 0.530 55 D N -1.213 119.249 120.400 0.103 0.000 2.084 55 D HA -0.199 4.488 4.640 0.078 0.000 0.196 55 D C 2.068 178.317 176.300 -0.085 0.000 0.985 55 D CA 1.485 55.458 54.000 -0.045 0.000 0.826 55 D CB -0.674 40.024 40.800 -0.171 0.000 0.978 55 D HN 0.290 nan 8.370 nan 0.000 0.456 56 Y N 1.469 121.726 120.300 -0.071 0.000 2.165 56 Y HA -0.142 4.454 4.550 0.077 0.000 0.286 56 Y C 2.468 178.305 175.900 -0.105 0.000 1.155 56 Y CA 1.083 59.119 58.100 -0.106 0.000 1.164 56 Y CB -0.433 37.919 38.460 -0.181 0.000 0.978 56 Y HN 0.069 nan 8.280 nan 0.000 0.513 57 E N -0.415 119.753 120.200 -0.053 0.000 2.110 57 E HA -0.189 4.208 4.350 0.078 0.000 0.193 57 E C 2.163 178.846 176.600 0.137 0.000 0.988 57 E CA 1.450 57.847 56.400 -0.006 0.000 0.804 57 E CB -0.061 29.612 29.700 -0.046 0.000 0.745 57 E HN 0.365 nan 8.360 nan 0.000 0.458 58 S N 0.513 116.269 115.700 0.092 0.000 2.382 58 S HA -0.116 4.401 4.470 0.078 0.000 0.228 58 S C 1.721 176.339 174.600 0.030 0.000 1.027 58 S CA 1.113 59.340 58.200 0.044 0.000 0.991 58 S CB -0.074 63.134 63.200 0.013 0.000 0.823 58 S HN 0.251 nan 8.310 nan 0.000 0.469 59 K N 0.284 120.723 120.400 0.065 0.000 2.148 59 K HA -0.025 4.342 4.320 0.078 0.000 0.204 59 K C 1.841 178.525 176.600 0.139 0.000 1.050 59 K CA 1.098 57.440 56.287 0.093 0.000 0.942 59 K CB -0.243 32.317 32.500 0.101 0.000 0.724 59 K HN 0.396 nan 8.250 nan 0.000 0.446 60 F N 2.434 122.396 119.950 0.020 0.000 2.113 60 F HA -0.127 4.439 4.527 0.066 0.000 0.297 60 F C 2.249 178.026 175.800 -0.038 0.000 1.103 60 F CA 1.378 59.381 58.000 0.005 0.000 1.248 60 F CB -0.147 38.848 39.000 -0.009 0.000 0.999 60 F HN -0.002 nan 8.300 nan 0.000 0.475 61 E N -0.928 119.179 120.200 -0.155 0.000 2.085 61 E HA -0.317 4.079 4.350 0.078 0.000 0.194 61 E C 2.208 178.377 176.600 -0.718 0.000 0.994 61 E CA 1.612 57.745 56.400 -0.444 0.000 0.801 61 E CB -0.580 28.946 29.700 -0.291 0.000 0.743 61 E HN 0.618 nan 8.360 nan 0.000 0.453 62 Y N 1.640 121.610 120.300 -0.550 0.000 2.145 62 Y HA -0.166 4.431 4.550 0.078 0.000 0.286 62 Y C 1.910 177.655 175.900 -0.259 0.000 1.145 62 Y CA 1.999 59.836 58.100 -0.437 0.000 1.148 62 Y CB -0.082 38.247 38.460 -0.218 0.000 0.981 62 Y HN 0.054 nan 8.280 nan 0.000 0.507 63 E N -0.478 119.593 120.200 -0.216 0.000 2.204 63 E HA -0.202 4.194 4.350 0.078 0.000 0.195 63 E C 1.976 178.414 176.600 -0.270 0.000 0.990 63 E CA 1.044 57.315 56.400 -0.216 0.000 0.821 63 E CB -0.260 29.390 29.700 -0.082 0.000 0.750 63 E HN 0.406 nan 8.360 nan 0.000 0.477 64 L N 0.190 121.169 121.223 -0.407 0.000 2.109 64 L HA -0.093 4.293 4.340 0.078 0.000 0.207 64 L C 1.847 178.731 176.870 0.023 0.000 1.086 64 L CA 1.449 56.121 54.840 -0.279 0.000 0.760 64 L CB -0.328 41.459 42.059 -0.453 0.000 0.910 64 L HN -0.034 nan 8.230 nan 0.000 0.437 65 F N -0.259 119.535 119.950 -0.259 0.000 2.102 65 F HA -0.173 4.396 4.527 0.070 0.000 0.298 65 F C 2.396 178.051 175.800 -0.242 0.000 1.105 65 F CA 1.137 59.001 58.000 -0.227 0.000 1.239 65 F CB -1.226 37.621 39.000 -0.255 0.000 0.991 65 F HN 0.045 nan 8.300 nan 0.000 0.474 66 L N -0.887 120.255 121.223 -0.136 0.000 1.989 66 L HA -0.254 4.133 4.340 0.078 0.000 0.211 66 L C 2.525 179.370 176.870 -0.041 0.000 1.071 66 L CA 0.890 55.635 54.840 -0.160 0.000 0.749 66 L CB -0.812 41.102 42.059 -0.241 0.000 0.890 66 L HN 0.127 nan 8.230 nan 0.000 0.431 67 L N 0.021 121.239 121.223 -0.010 0.000 1.990 67 L HA -0.252 4.135 4.340 0.078 0.000 0.213 67 L C 2.766 179.737 176.870 0.168 0.000 1.072 67 L CA 1.859 56.754 54.840 0.092 0.000 0.755 67 L CB -0.513 41.580 42.059 0.057 0.000 0.889 67 L HN 0.115 nan 8.230 nan 0.000 0.432 68 R N -1.312 119.259 120.500 0.119 0.000 2.120 68 R HA -0.142 4.245 4.340 0.078 0.000 0.234 68 R C 2.175 178.591 176.300 0.194 0.000 1.123 68 R CA 1.121 57.320 56.100 0.165 0.000 0.975 68 R CB -0.331 30.050 30.300 0.135 0.000 0.866 68 R HN 0.501 nan 8.270 nan 0.000 0.446 69 Q N 0.964 120.826 119.800 0.102 0.000 2.016 69 Q HA -0.153 4.234 4.340 0.078 0.000 0.200 69 Q C 1.970 178.027 176.000 0.094 0.000 0.978 69 Q CA 1.303 57.168 55.803 0.103 0.000 0.833 69 Q CB -0.324 28.396 28.738 -0.029 0.000 0.895 69 Q HN 0.298 nan 8.270 nan 0.000 0.427 70 K N 0.084 120.487 120.400 0.005 0.000 2.015 70 K HA -0.218 4.149 4.320 0.078 0.000 0.216 70 K C 2.016 178.445 176.600 -0.286 0.000 1.052 70 K CA 1.691 57.896 56.287 -0.136 0.000 0.937 70 K CB -0.297 32.096 32.500 -0.178 0.000 0.719 70 K HN 0.137 nan 8.250 nan 0.000 0.446 71 Y N -0.258 119.933 120.300 -0.182 0.000 2.352 71 Y HA -0.176 4.423 4.550 0.082 0.000 0.292 71 Y C 2.474 178.002 175.900 -0.619 0.000 1.136 71 Y CA 1.673 59.482 58.100 -0.485 0.000 1.227 71 Y CB -0.467 37.709 38.460 -0.473 0.000 0.991 71 Y HN 0.419 nan 8.280 nan 0.000 0.545 72 H N 0.258 119.260 119.070 -0.114 0.000 2.352 72 H HA -0.164 4.439 4.556 0.079 0.000 0.299 72 H C 1.599 176.915 175.328 -0.020 0.000 1.097 72 H CA 2.169 58.249 56.048 0.054 0.000 1.311 72 H CB -0.205 29.692 29.762 0.225 0.000 1.377 72 H HN 0.198 nan 8.280 nan 0.000 0.504 73 D N -0.200 120.117 120.400 -0.139 0.000 2.224 73 D HA -0.085 4.602 4.640 0.078 0.000 0.205 73 D C 2.249 178.400 176.300 -0.249 0.000 0.965 73 D CA 0.693 54.582 54.000 -0.185 0.000 0.852 73 D CB 0.105 40.850 40.800 -0.091 0.000 0.947 73 D HN 0.427 nan 8.370 nan 0.000 0.494 74 L N -0.094 120.916 121.223 -0.356 0.000 2.179 74 L HA -0.137 4.249 4.340 0.078 0.000 0.208 74 L C 2.183 178.889 176.870 -0.273 0.000 1.096 74 L CA 0.643 55.274 54.840 -0.348 0.000 0.779 74 L CB -0.262 41.509 42.059 -0.480 0.000 0.922 74 L HN 0.027 nan 8.230 nan 0.000 0.443 75 Y N 0.157 120.301 120.300 -0.260 0.000 2.314 75 Y HA -0.012 4.583 4.550 0.075 0.000 0.293 75 Y C 2.561 178.048 175.900 -0.689 0.000 1.129 75 Y CA 0.357 58.148 58.100 -0.515 0.000 1.201 75 Y CB -1.500 36.630 38.460 -0.549 0.000 0.999 75 Y HN 0.072 nan 8.280 nan 0.000 0.541 76 G N 1.323 109.952 108.800 -0.284 0.000 2.599 76 G HA2 -0.288 3.719 3.960 0.078 0.000 0.219 76 G HA3 -0.288 3.719 3.960 0.078 0.000 0.219 76 G C -0.499 174.334 174.900 -0.112 0.000 1.193 76 G CA 1.312 46.316 45.100 -0.160 0.000 0.778 76 G HN 0.291 nan 8.290 nan 0.000 0.589 77 P HA -0.004 nan 4.420 nan 0.000 0.218 77 P C 1.869 179.122 177.300 -0.078 0.000 1.149 77 P CA 0.726 63.780 63.100 -0.078 0.000 0.817 77 P CB -0.063 31.590 31.700 -0.079 0.000 0.785 78 I N -2.716 117.768 120.570 -0.144 0.000 2.353 78 I HA -0.233 3.984 4.170 0.078 0.000 0.248 78 I C 1.971 178.064 176.117 -0.040 0.000 1.119 78 I CA 1.317 62.542 61.300 -0.126 0.000 1.417 78 I CB -0.644 37.248 38.000 -0.181 0.000 1.078 78 I HN -0.051 nan 8.210 nan 0.000 0.421 79 Y N 1.074 121.375 120.300 0.001 0.000 2.220 79 Y HA -0.180 4.416 4.550 0.075 0.000 0.291 79 Y C 2.364 178.252 175.900 -0.020 0.000 1.129 79 Y CA 0.538 58.638 58.100 -0.001 0.000 1.161 79 Y CB -0.938 37.519 38.460 -0.006 0.000 0.997 79 Y HN 0.200 nan 8.280 nan 0.000 0.522 80 D N 0.101 120.569 120.400 0.113 0.000 2.178 80 D HA -0.129 4.558 4.640 0.078 0.000 0.201 80 D C 1.880 178.182 176.300 0.004 0.000 0.980 80 D CA 1.059 55.078 54.000 0.032 0.000 0.842 80 D CB -0.110 40.691 40.800 0.002 0.000 0.948 80 D HN 0.352 nan 8.370 nan 0.000 0.472 81 K N 0.539 120.938 120.400 -0.001 0.000 2.057 81 K HA -0.075 4.292 4.320 0.078 0.000 0.206 81 K C 2.216 178.791 176.600 -0.041 0.000 1.050 81 K CA 0.464 56.736 56.287 -0.025 0.000 0.935 81 K CB 0.075 32.556 32.500 -0.031 0.000 0.715 81 K HN 0.013 nan 8.250 nan 0.000 0.439 82 R N 1.670 122.156 120.500 -0.024 0.000 2.073 82 R HA -0.142 4.245 4.340 0.078 0.000 0.234 82 R C 2.252 178.492 176.300 -0.101 0.000 1.134 82 R CA 1.424 57.474 56.100 -0.084 0.000 0.952 82 R CB -0.218 30.062 30.300 -0.033 0.000 0.850 82 R HN 0.077 nan 8.270 nan 0.000 0.433 83 R N 0.457 120.948 120.500 -0.015 0.000 2.083 83 R HA -0.208 4.179 4.340 0.078 0.000 0.237 83 R C 2.157 178.430 176.300 -0.045 0.000 1.137 83 R CA 2.149 58.246 56.100 -0.006 0.000 0.951 83 R CB -0.325 29.967 30.300 -0.014 0.000 0.851 83 R HN 0.236 nan 8.270 nan 0.000 0.434 84 E N 0.427 120.599 120.200 -0.047 0.000 2.070 84 E HA -0.175 4.221 4.350 0.078 0.000 0.197 84 E C 1.663 178.225 176.600 -0.063 0.000 1.004 84 E CA 2.054 58.426 56.400 -0.047 0.000 0.805 84 E CB -0.320 29.356 29.700 -0.041 0.000 0.744 84 E HN 0.449 nan 8.360 nan 0.000 0.451 85 A N 0.101 122.867 122.820 -0.089 0.000 1.930 85 A HA -0.057 4.310 4.320 0.078 0.000 0.217 85 A C 2.349 179.847 177.584 -0.142 0.000 1.175 85 A CA 1.268 53.238 52.037 -0.113 0.000 0.627 85 A CB -0.557 18.361 19.000 -0.136 0.000 0.815 85 A HN 0.339 nan 8.150 nan 0.000 0.443 86 L N -0.829 120.287 121.223 -0.179 0.000 2.044 86 L HA -0.102 4.285 4.340 0.078 0.000 0.205 86 L C 2.359 179.177 176.870 -0.086 0.000 1.075 86 L CA 1.069 55.787 54.840 -0.202 0.000 0.747 86 L CB -0.286 41.605 42.059 -0.281 0.000 0.903 86 L HN 0.261 nan 8.230 nan 0.000 0.435 87 V N -1.156 118.734 119.914 -0.041 0.000 2.685 87 V HA 0.290 4.457 4.120 0.078 0.000 0.244 87 V C 1.123 177.213 176.094 -0.007 0.000 1.054 87 V CA 0.669 62.969 62.300 -0.000 0.000 1.076 87 V CB -0.553 31.283 31.823 0.022 0.000 0.725 87 V HN 0.606 nan 8.190 nan 0.000 0.467 93 K N 0.332 120.804 120.400 0.121 0.000 3.041 93 K HA 0.406 4.773 4.320 0.078 0.000 0.243 93 K C -0.831 175.917 176.600 0.248 0.000 1.167 93 K CA 0.268 56.668 56.287 0.189 0.000 1.235 93 K CB -0.198 32.398 32.500 0.160 0.000 1.205 93 K HN 0.483 nan 8.250 nan 0.000 0.448 94 I N -1.507 119.165 120.570 0.170 0.000 2.841 94 I HA 0.232 4.449 4.170 0.078 0.000 0.298 94 I C -0.640 175.528 176.117 0.085 0.000 1.304 94 I CA -0.525 60.797 61.300 0.035 0.000 1.019 94 I CB 1.800 39.773 38.000 -0.046 0.000 1.282 94 I HN 0.127 nan 8.210 nan 0.000 0.432 95 G N 3.214 112.046 108.800 0.052 0.000 2.441 95 G HA2 0.446 4.452 3.960 0.078 0.000 0.243 95 G HA3 0.446 4.452 3.960 0.078 0.000 0.243 95 G C 0.258 175.235 174.900 0.129 0.000 1.281 95 G CA 0.489 45.682 45.100 0.155 0.000 0.854 95 G HN 1.612 nan 8.290 nan 0.000 0.560 96 T N 0.770 115.417 114.554 0.155 0.000 3.290 96 T HA -0.164 4.233 4.350 0.078 0.000 0.422 96 T C -0.496 174.224 174.700 0.034 0.000 0.771 96 T CA 0.506 62.660 62.100 0.089 0.000 2.100 96 T CB -1.013 67.914 68.868 0.098 0.000 1.676 96 T HN 0.560 nan 8.240 nan 0.000 0.613 97 P HA -0.116 nan 4.420 nan 0.000 0.219 97 P C 1.149 178.444 177.300 -0.009 0.000 1.146 97 P CA 1.085 64.193 63.100 0.013 0.000 0.808 97 P CB 0.034 31.747 31.700 0.022 0.000 0.779 98 N N -0.562 118.117 118.700 -0.034 0.000 2.467 98 N HA 0.031 4.818 4.740 0.078 0.000 0.184 98 N C 0.462 175.925 175.510 -0.077 0.000 1.106 98 N CA 0.427 53.443 53.050 -0.056 0.000 0.892 98 N CB 0.068 38.510 38.487 -0.075 0.000 0.969 98 N HN 0.188 nan 8.380 nan 0.000 0.454 99 L N 0.439 121.616 121.223 -0.075 0.000 2.409 99 L HA 0.354 4.741 4.340 0.078 0.000 0.262 99 L C -2.780 174.095 176.870 0.009 0.000 1.346 99 L CA -1.380 53.414 54.840 -0.077 0.000 0.848 99 L CB 1.444 43.368 42.059 -0.225 0.000 1.006 99 L HN -0.264 nan 8.230 nan 0.000 0.505 100 P HA 0.023 nan 4.420 nan 0.000 0.261 100 P C 0.016 177.392 177.300 0.128 0.000 1.165 100 P CA 0.851 63.993 63.100 0.070 0.000 0.759 100 P CB 0.266 31.998 31.700 0.052 0.000 0.772 101 E N -0.082 120.191 120.200 0.121 0.000 3.170 101 E HA -0.327 4.070 4.350 0.078 0.000 0.284 101 E C 0.600 177.309 176.600 0.181 0.000 0.967 101 E CA 0.119 56.602 56.400 0.139 0.000 0.919 101 E CB -2.161 27.599 29.700 0.101 0.000 1.469 101 E HN 0.446 nan 8.360 nan 0.000 0.444 102 F N 0.089 120.046 119.950 0.012 0.000 2.043 102 F HA -0.257 4.316 4.527 0.078 0.000 0.297 102 F C 1.973 177.695 175.800 -0.131 0.000 1.118 102 F CA 2.591 60.504 58.000 -0.146 0.000 1.202 102 F CB -0.392 38.291 39.000 -0.529 0.000 0.965 102 F HN 0.158 nan 8.300 nan 0.000 0.482 103 W N -0.202 121.088 121.300 -0.016 0.000 2.418 103 W HA -0.087 4.618 4.660 0.075 0.000 0.292 103 W C 2.221 178.640 176.519 -0.166 0.000 1.213 103 W CA 0.708 57.957 57.345 -0.159 0.000 1.283 103 W CB -0.907 28.556 29.460 0.004 0.000 1.119 103 W HN 0.135 nan 8.180 nan 0.000 0.542 104 L N 1.349 122.645 121.223 0.122 0.000 2.012 104 L HA -0.176 4.211 4.340 0.078 0.000 0.210 104 L C 2.288 179.126 176.870 -0.054 0.000 1.073 104 L CA 1.952 56.806 54.840 0.024 0.000 0.748 104 L CB -0.812 41.278 42.059 0.051 0.000 0.891 104 L HN -0.052 nan 8.230 nan 0.000 0.431 105 R N -0.593 119.868 120.500 -0.065 0.000 2.092 105 R HA -0.046 4.341 4.340 0.078 0.000 0.231 105 R C 2.265 178.466 176.300 -0.164 0.000 1.119 105 R CA 1.144 57.166 56.100 -0.130 0.000 0.970 105 R CB -0.620 29.569 30.300 -0.185 0.000 0.864 105 R HN 0.556 nan 8.270 nan 0.000 0.440 106 A N 1.409 124.096 122.820 -0.222 0.000 1.877 106 A HA -0.139 4.228 4.320 0.078 0.000 0.216 106 A C 2.184 179.672 177.584 -0.160 0.000 1.186 106 A CA 1.181 53.102 52.037 -0.192 0.000 0.620 106 A CB -0.582 18.183 19.000 -0.391 0.000 0.822 106 A HN 0.165 nan 8.150 nan 0.000 0.443 107 L N -1.230 119.897 121.223 -0.160 0.000 2.046 107 L HA -0.187 4.200 4.340 0.078 0.000 0.208 107 L C 2.885 179.637 176.870 -0.196 0.000 1.077 107 L CA 1.121 55.836 54.840 -0.209 0.000 0.747 107 L CB -0.507 41.419 42.059 -0.222 0.000 0.896 107 L HN 0.263 nan 8.230 nan 0.000 0.432 108 R N 0.376 120.788 120.500 -0.146 0.000 2.081 108 R HA -0.098 4.289 4.340 0.078 0.000 0.235 108 R C 1.680 177.927 176.300 -0.088 0.000 1.131 108 R CA 1.077 57.110 56.100 -0.111 0.000 0.960 108 R CB -0.880 29.366 30.300 -0.090 0.000 0.856 108 R HN 0.424 nan 8.270 nan 0.000 0.436 109 N N 1.275 119.935 118.700 -0.067 0.000 2.575 109 N HA -0.091 4.696 4.740 0.078 0.000 0.192 109 N C 0.094 175.653 175.510 0.081 0.000 1.200 109 N CA 0.258 53.315 53.050 0.011 0.000 0.897 109 N CB -0.197 38.319 38.487 0.048 0.000 0.990 109 N HN 0.200 nan 8.380 nan 0.000 0.449 110 N N 1.273 119.925 118.700 -0.079 0.000 2.446 110 N HA 0.120 4.906 4.740 0.078 0.000 0.265 110 N C 0.388 175.793 175.510 -0.174 0.000 0.975 110 N CA -0.307 52.654 53.050 -0.150 0.000 0.928 110 N CB 0.773 38.951 38.487 -0.515 0.000 1.160 110 N HN -0.136 nan 8.380 nan 0.000 0.495 111 N N 2.415 121.031 118.700 -0.141 0.000 2.027 111 N HA -0.189 4.598 4.740 0.078 0.000 0.200 111 N C 1.196 176.351 175.510 -0.591 0.000 1.042 111 N CA 2.017 54.891 53.050 -0.294 0.000 0.871 111 N CB -0.761 37.621 38.487 -0.175 0.000 1.063 111 N HN 0.576 nan 8.380 nan 0.000 0.438 112 T N 1.700 116.033 114.554 -0.369 0.000 2.635 112 T HA -0.092 4.305 4.350 0.078 0.000 0.267 112 T C 2.197 176.758 174.700 -0.232 0.000 1.040 112 T CA 1.497 63.423 62.100 -0.289 0.000 1.156 112 T CB -0.501 68.288 68.868 -0.132 0.000 0.863 112 T HN 0.031 nan 8.240 nan 0.000 0.430 113 V N 1.014 120.804 119.914 -0.208 0.000 2.548 113 V HA -0.100 4.066 4.120 0.078 0.000 0.249 113 V C 2.668 178.682 176.094 -0.134 0.000 1.055 113 V CA 1.623 63.832 62.300 -0.152 0.000 1.065 113 V CB -0.711 30.986 31.823 -0.210 0.000 0.681 113 V HN 0.484 nan 8.190 nan 0.000 0.462 114 S N -0.737 114.856 115.700 -0.178 0.000 2.419 114 S HA -0.243 4.273 4.470 0.078 0.000 0.235 114 S C 1.825 176.454 174.600 0.048 0.000 1.019 114 S CA 1.616 59.759 58.200 -0.094 0.000 0.982 114 S CB -0.495 62.651 63.200 -0.089 0.000 0.789 114 S HN 0.796 nan 8.310 nan 0.000 0.490 115 H N -0.284 118.783 119.070 -0.005 0.000 2.491 115 H HA 0.009 4.612 4.556 0.078 0.000 0.290 115 H C 1.729 177.084 175.328 0.045 0.000 1.050 115 H CA 1.228 57.288 56.048 0.020 0.000 1.309 115 H CB 0.161 29.939 29.762 0.026 0.000 1.392 115 H HN 0.478 nan 8.280 nan 0.000 0.554 116 V N -1.062 118.958 119.914 0.176 0.000 3.542 116 V HA 0.235 4.401 4.120 0.078 0.000 0.296 116 V C 0.398 176.601 176.094 0.181 0.000 1.364 116 V CA -0.011 62.402 62.300 0.188 0.000 1.118 116 V CB -0.376 31.582 31.823 0.225 0.000 0.972 116 V HN 0.126 nan 8.190 nan 0.000 0.430 117 I N 1.972 122.590 120.570 0.080 0.000 2.330 117 I HA 0.510 4.727 4.170 0.078 0.000 0.289 117 I C -0.038 176.068 176.117 -0.018 0.000 1.001 117 I CA -0.275 61.026 61.300 0.002 0.000 1.193 117 I CB 1.336 39.265 38.000 -0.117 0.000 1.345 117 I HN 0.159 nan 8.210 nan 0.000 0.461 118 E N 4.142 124.289 120.200 -0.088 0.000 2.250 118 E HA 0.176 4.573 4.350 0.078 0.000 0.265 118 E C 0.163 176.636 176.600 -0.211 0.000 1.033 118 E CA -0.499 55.781 56.400 -0.201 0.000 0.888 118 E CB 1.004 30.405 29.700 -0.498 0.000 1.151 118 E HN 0.472 nan 8.360 nan 0.000 0.412 119 D N 0.194 120.538 120.400 -0.095 0.000 2.149 119 D HA -0.196 4.490 4.640 0.078 0.000 0.198 119 D C 1.560 177.885 176.300 0.043 0.000 0.990 119 D CA 1.533 55.541 54.000 0.014 0.000 0.839 119 D CB -0.137 40.719 40.800 0.094 0.000 0.948 119 D HN 0.513 nan 8.370 nan 0.000 0.460 120 H N -0.130 118.993 119.070 0.088 0.000 2.495 120 H HA 0.029 4.633 4.556 0.078 0.000 0.287 120 H C 0.705 176.092 175.328 0.098 0.000 1.033 120 H CA 0.933 57.031 56.048 0.082 0.000 1.307 120 H CB -0.175 29.626 29.762 0.065 0.000 1.401 120 H HN 0.134 nan 8.280 nan 0.000 0.555 121 D N 1.501 121.855 120.400 -0.077 0.000 2.224 121 D HA -0.083 4.604 4.640 0.078 0.000 0.205 121 D C 1.834 178.237 176.300 0.170 0.000 0.965 121 D CA 0.499 54.601 54.000 0.170 0.000 0.852 121 D CB 0.065 40.974 40.800 0.182 0.000 0.947 121 D HN 0.609 nan 8.370 nan 0.000 0.494 122 E N 1.050 121.299 120.200 0.081 0.000 2.110 122 E HA -0.188 4.209 4.350 0.078 0.000 0.193 122 E C 1.949 178.624 176.600 0.125 0.000 0.988 122 E CA 0.861 57.315 56.400 0.089 0.000 0.804 122 E CB -0.146 29.588 29.700 0.057 0.000 0.745 122 E HN 0.563 nan 8.360 nan 0.000 0.458 123 E N 0.806 121.076 120.200 0.116 0.000 2.338 123 E HA -0.141 4.256 4.350 0.078 0.000 0.197 123 E C 1.910 178.615 176.600 0.175 0.000 1.007 123 E CA 0.779 57.288 56.400 0.181 0.000 0.849 123 E CB -0.163 29.692 29.700 0.257 0.000 0.774 123 E HN 0.337 nan 8.360 nan 0.000 0.506 124 I N 0.748 121.291 120.570 -0.045 0.000 2.628 124 I HA -0.110 4.107 4.170 0.078 0.000 0.255 124 I C 2.295 178.696 176.117 0.474 0.000 1.119 124 I CA 0.364 61.619 61.300 -0.075 0.000 1.448 124 I CB -0.052 37.722 38.000 -0.377 0.000 1.133 124 I HN 0.054 nan 8.210 nan 0.000 0.438 125 L N 0.994 122.490 121.223 0.454 0.000 2.265 125 L HA -0.122 4.264 4.340 0.078 0.000 0.215 125 L C 2.516 179.590 176.870 0.340 0.000 1.117 125 L CA 0.744 55.852 54.840 0.448 0.000 0.782 125 L CB -0.603 41.588 42.059 0.220 0.000 0.914 125 L HN 0.264 nan 8.230 nan 0.000 0.441 126 V N -4.712 115.357 119.914 0.258 0.000 3.078 126 V HA -0.228 3.939 4.120 0.078 0.000 0.265 126 V C 1.701 177.825 176.094 0.050 0.000 1.122 126 V CA 1.155 63.521 62.300 0.110 0.000 1.141 126 V CB -1.175 30.640 31.823 -0.013 0.000 0.735 126 V HN 0.327 nan 8.190 nan 0.000 0.498 127 Y N -0.256 120.229 120.300 0.308 0.000 2.466 127 Y HA 0.462 5.058 4.550 0.077 0.000 0.272 127 Y C 1.096 177.180 175.900 0.307 0.000 1.169 127 Y CA -0.767 57.528 58.100 0.324 0.000 1.285 127 Y CB 0.253 38.934 38.460 0.369 0.000 1.078 127 Y HN 0.230 nan 8.280 nan 0.000 0.523 128 L N 1.484 122.898 121.223 0.318 0.000 2.477 128 L HA 0.001 4.387 4.340 0.078 0.000 0.272 128 L C 0.718 177.691 176.870 0.171 0.000 1.157 128 L CA 0.451 55.277 54.840 -0.024 0.000 0.889 128 L CB 0.304 42.347 42.059 -0.027 0.000 1.158 128 L HN 0.149 nan 8.230 nan 0.000 0.473 129 N N 1.847 120.586 118.700 0.065 0.000 2.454 129 N HA 0.077 4.864 4.740 0.078 0.000 0.177 129 N C -0.598 175.015 175.510 0.173 0.000 1.049 129 N CA 0.244 53.408 53.050 0.190 0.000 0.887 129 N CB 0.309 38.888 38.487 0.152 0.000 1.095 129 N HN 0.684 nan 8.380 nan 0.000 0.446 130 D N -1.050 119.221 120.400 -0.215 0.000 2.685 130 D HA 0.362 5.049 4.640 0.078 0.000 0.236 130 D C -1.651 174.218 176.300 -0.718 0.000 1.233 130 D CA -0.427 53.286 54.000 -0.478 0.000 0.760 130 D CB 1.413 42.079 40.800 -0.223 0.000 1.410 130 D HN -0.173 nan 8.370 nan 0.000 0.439 131 I N 2.456 122.354 120.570 -1.119 0.000 2.466 131 I HA 0.539 4.756 4.170 0.078 0.000 0.289 131 I C -0.105 175.648 176.117 -0.606 0.000 1.026 131 I CA -0.660 60.074 61.300 -0.943 0.000 1.078 131 I CB 1.824 39.110 38.000 -1.190 0.000 1.249 131 I HN 0.152 nan 8.210 nan 0.000 0.429 132 R N 3.814 124.092 120.500 -0.370 0.000 2.837 132 R HA 0.674 5.061 4.340 0.078 0.000 0.271 132 R C -1.551 174.649 176.300 -0.167 0.000 0.993 132 R CA -0.658 55.303 56.100 -0.233 0.000 0.931 132 R CB 2.568 32.837 30.300 -0.052 0.000 1.206 132 R HN 0.631 nan 8.270 nan 0.000 0.474 133 C N 1.292 120.517 119.300 -0.125 0.000 2.408 133 C HA 0.610 5.117 4.460 0.078 0.000 0.321 133 C C -1.280 173.721 174.990 0.018 0.000 1.245 133 C CA -0.255 58.729 59.018 -0.056 0.000 1.523 133 C CB 0.629 28.282 27.740 -0.145 0.000 2.178 133 C HN 0.708 nan 8.230 nan 0.000 0.488 134 D N 2.518 122.934 120.400 0.027 0.000 2.601 134 D HA 0.368 5.054 4.640 0.078 0.000 0.230 134 D C -1.218 175.063 176.300 -0.032 0.000 1.106 134 D CA -0.084 53.933 54.000 0.028 0.000 0.873 134 D CB 1.477 42.344 40.800 0.111 0.000 1.515 134 D HN 0.532 nan 8.370 nan 0.000 0.468 135 Y N 0.298 120.615 120.300 0.029 0.000 2.301 135 Y HA 0.316 4.910 4.550 0.073 0.000 0.328 135 Y C 0.994 176.908 175.900 0.024 0.000 1.242 135 Y CA -0.333 57.767 58.100 0.000 0.000 1.323 135 Y CB 0.605 39.023 38.460 -0.069 0.000 1.266 135 Y HN 0.139 nan 8.280 nan 0.000 0.527 136 I N 3.177 123.861 120.570 0.190 0.000 2.517 136 I HA 0.118 4.335 4.170 0.078 0.000 0.285 136 I C 0.751 176.931 176.117 0.105 0.000 1.106 136 I CA -0.179 61.181 61.300 0.100 0.000 1.402 136 I CB -0.133 37.897 38.000 0.050 0.000 1.399 136 I HN 0.718 nan 8.210 nan 0.000 0.535 146 F N -0.651 119.322 119.950 0.039 0.000 2.620 146 F HA 0.894 5.467 4.527 0.076 0.000 0.320 146 F C -0.894 174.920 175.800 0.024 0.000 1.069 146 F CA -1.638 56.365 58.000 0.004 0.000 0.953 146 F CB 2.190 41.158 39.000 -0.053 0.000 1.322 146 F HN 0.536 nan 8.300 nan 0.000 0.479 147 I N 3.947 124.629 120.570 0.186 0.000 2.499 147 I HA 0.452 4.669 4.170 0.078 0.000 0.288 147 I C -1.892 174.359 176.117 0.222 0.000 1.048 147 I CA -0.892 60.474 61.300 0.111 0.000 1.062 147 I CB 1.877 39.889 38.000 0.021 0.000 1.238 147 I HN 0.715 nan 8.210 nan 0.000 0.426 148 L N 6.796 128.198 121.223 0.298 0.000 2.276 148 L HA 0.426 4.812 4.340 0.078 0.000 0.286 148 L C 0.141 177.120 176.870 0.181 0.000 1.061 148 L CA -0.284 54.694 54.840 0.231 0.000 0.807 148 L CB 1.574 43.884 42.059 0.419 0.000 1.177 148 L HN 0.559 nan 8.230 nan 0.000 0.429 149 S N 2.964 118.632 115.700 -0.053 0.000 2.473 149 S HA 0.622 5.138 4.470 0.078 0.000 0.307 149 S C -0.771 173.643 174.600 -0.309 0.000 1.094 149 S CA -0.436 57.724 58.200 -0.066 0.000 1.070 149 S CB 1.030 64.171 63.200 -0.098 0.000 1.019 149 S HN 0.255 nan 8.310 nan 0.000 0.480 150 F N 2.485 122.379 119.950 -0.093 0.000 2.347 150 F HA 0.402 4.974 4.527 0.075 0.000 0.366 150 F C -0.494 175.159 175.800 -0.245 0.000 1.107 150 F CA -0.802 57.129 58.000 -0.115 0.000 1.058 150 F CB 0.646 39.752 39.000 0.176 0.000 1.236 150 F HN 0.516 nan 8.300 nan 0.000 0.456 151 Y N 3.106 123.315 120.300 -0.152 0.000 2.327 151 Y HA 0.451 5.046 4.550 0.076 0.000 0.336 151 Y C -0.435 175.383 175.900 -0.136 0.000 1.035 151 Y CA -0.572 57.504 58.100 -0.039 0.000 1.165 151 Y CB 0.719 39.146 38.460 -0.056 0.000 1.181 151 Y HN 0.388 nan 8.280 nan 0.000 0.494 152 F N 1.488 121.611 119.950 0.287 0.000 2.508 152 F HA 0.696 5.269 4.527 0.077 0.000 0.325 152 F C 0.387 176.335 175.800 0.246 0.000 1.090 152 F CA -1.107 57.072 58.000 0.297 0.000 0.945 152 F CB 1.361 40.568 39.000 0.344 0.000 1.156 152 F HN 0.531 nan 8.300 nan 0.000 0.463 153 A N 1.244 124.329 122.820 0.442 0.000 2.313 153 A HA 0.465 4.831 4.320 0.078 0.000 0.261 153 A C 0.101 177.852 177.584 0.278 0.000 1.090 153 A CA -0.459 51.779 52.037 0.335 0.000 0.807 153 A CB -0.085 19.122 19.000 0.346 0.000 1.055 153 A HN 0.727 nan 8.150 nan 0.000 0.492 154 T N 1.851 116.520 114.554 0.192 0.000 2.905 154 T HA 0.300 4.697 4.350 0.078 0.000 0.299 154 T C 0.140 174.844 174.700 0.006 0.000 1.024 154 T CA 1.220 63.378 62.100 0.097 0.000 1.151 154 T CB -0.661 68.261 68.868 0.090 0.000 0.987 154 T HN 0.917 nan 8.240 nan 0.000 0.535 155 N N 2.076 120.658 118.700 -0.196 0.000 2.494 155 N HA 0.462 5.249 4.740 0.078 0.000 0.270 155 N C -2.783 172.481 175.510 -0.410 0.000 1.285 155 N CA -1.756 50.934 53.050 -0.600 0.000 0.812 155 N CB 1.290 39.163 38.487 -1.023 0.000 1.557 155 N HN 0.142 nan 8.380 nan 0.000 0.487 156 P HA 0.156 nan 4.420 nan 0.000 0.253 156 P C -0.275 176.742 177.300 -0.472 0.000 1.260 156 P CA 0.353 63.141 63.100 -0.520 0.000 0.800 156 P CB -0.092 31.244 31.700 -0.607 0.000 1.162 157 F N 0.446 120.295 119.950 -0.169 0.000 2.343 157 F HA 0.216 4.790 4.527 0.079 0.000 0.286 157 F C 1.227 176.960 175.800 -0.111 0.000 1.057 157 F CA 0.414 58.357 58.000 -0.095 0.000 1.365 157 F CB -0.245 38.568 39.000 -0.312 0.000 1.114 157 F HN -0.190 nan 8.300 nan 0.000 0.545 158 F N -2.349 117.457 119.950 -0.240 0.000 2.645 158 F HA 0.475 5.049 4.527 0.078 0.000 0.310 158 F C 0.760 176.146 175.800 -0.690 0.000 1.102 158 F CA -1.606 55.947 58.000 -0.745 0.000 0.952 158 F CB 0.615 39.062 39.000 -0.922 0.000 1.326 158 F HN -0.184 nan 8.300 nan 0.000 0.456 159 S N -0.450 114.955 115.700 -0.492 0.000 2.470 159 S HA 0.071 4.588 4.470 0.078 0.000 0.225 159 S C 0.016 174.615 174.600 -0.001 0.000 1.006 159 S CA 0.134 58.221 58.200 -0.188 0.000 0.934 159 S CB -1.078 62.007 63.200 -0.191 0.000 0.778 159 S HN 0.675 nan 8.310 nan 0.000 0.517 160 N N 3.052 121.741 118.700 -0.019 0.000 2.359 160 N HA 0.092 4.879 4.740 0.078 0.000 0.261 160 N C 0.961 176.539 175.510 0.113 0.000 1.267 160 N CA 0.612 53.616 53.050 -0.077 0.000 0.864 160 N CB 0.690 38.932 38.487 -0.408 0.000 1.063 160 N HN 0.477 nan 8.380 nan 0.000 0.474 161 S N 0.713 116.465 115.700 0.086 0.000 2.501 161 S HA 0.143 4.659 4.470 0.078 0.000 0.220 161 S C 0.368 175.076 174.600 0.180 0.000 0.997 161 S CA -0.071 58.234 58.200 0.175 0.000 0.919 161 S CB 0.289 63.572 63.200 0.137 0.000 0.778 161 S HN 0.254 nan 8.310 nan 0.000 0.523 162 V N 1.583 121.517 119.914 0.034 0.000 2.851 162 V HA 0.456 4.623 4.120 0.078 0.000 0.307 162 V C -1.078 174.928 176.094 -0.148 0.000 1.129 162 V CA -0.789 61.450 62.300 -0.102 0.000 0.932 162 V CB 2.001 33.625 31.823 -0.331 0.000 1.024 162 V HN 0.347 nan 8.190 nan 0.000 0.426 163 L N 4.283 125.454 121.223 -0.087 0.000 2.325 163 L HA 0.773 5.160 4.340 0.078 0.000 0.281 163 L C 0.197 177.134 176.870 0.111 0.000 1.004 163 L CA -0.274 54.409 54.840 -0.262 0.000 0.823 163 L CB 2.219 43.780 42.059 -0.831 0.000 1.236 163 L HN 0.880 nan 8.230 nan 0.000 0.415 164 T N -0.227 114.398 114.554 0.119 0.000 2.942 164 T HA 0.696 5.092 4.350 0.078 0.000 0.289 164 T C -0.653 174.240 174.700 0.321 0.000 1.044 164 T CA -0.887 61.376 62.100 0.270 0.000 1.023 164 T CB 2.717 71.635 68.868 0.082 0.000 1.123 164 T HN 0.361 nan 8.240 nan 0.000 0.512 165 K N 0.999 121.563 120.400 0.273 0.000 2.601 165 K HA 0.532 4.899 4.320 0.078 0.000 0.249 165 K C -1.255 175.251 176.600 -0.157 0.000 0.966 165 K CA -0.315 55.978 56.287 0.009 0.000 0.827 165 K CB 1.660 34.187 32.500 0.045 0.000 1.178 165 K HN 0.796 nan 8.250 nan 0.000 0.437 166 T N 4.419 118.749 114.554 -0.373 0.000 2.758 166 T HA 0.345 4.742 4.350 0.078 0.000 0.285 166 T C -0.981 173.232 174.700 -0.812 0.000 0.981 166 T CA -0.224 61.584 62.100 -0.487 0.000 0.965 166 T CB 0.114 68.735 68.868 -0.412 0.000 0.927 166 T HN 0.310 nan 8.240 nan 0.000 0.448 167 Y N 3.140 123.003 120.300 -0.728 0.000 2.385 167 Y HA 0.256 4.861 4.550 0.090 0.000 0.341 167 Y C 1.000 176.519 175.900 -0.636 0.000 0.965 167 Y CA -0.806 56.879 58.100 -0.690 0.000 1.180 167 Y CB 0.505 38.383 38.460 -0.970 0.000 1.139 167 Y HN 0.580 nan 8.280 nan 0.000 0.502 168 H N 5.632 124.510 119.070 -0.320 0.000 2.604 168 H HA 0.491 5.094 4.556 0.078 0.000 0.306 168 H C -0.435 174.842 175.328 -0.085 0.000 1.075 168 H CA 0.072 55.976 56.048 -0.240 0.000 1.357 168 H CB 0.873 30.356 29.762 -0.465 0.000 1.426 168 H HN 0.695 nan 8.280 nan 0.000 0.470 169 M N 1.423 121.079 119.600 0.093 0.000 2.575 169 M HA 0.338 4.865 4.480 0.078 0.000 0.284 169 M C 0.471 176.831 176.300 0.099 0.000 1.253 169 M CA -0.942 54.414 55.300 0.094 0.000 0.861 169 M CB 1.696 34.359 32.600 0.106 0.000 1.733 169 M HN 0.541 nan 8.290 nan 0.000 0.462 180 L N 5.990 127.138 121.223 -0.125 0.000 2.276 180 L HA 0.596 4.983 4.340 0.078 0.000 0.286 180 L C 0.623 177.489 176.870 -0.007 0.000 1.061 180 L CA 0.402 55.179 54.840 -0.105 0.000 0.807 180 L CB 1.495 43.413 42.059 -0.236 0.000 1.177 180 L HN 0.673 nan 8.230 nan 0.000 0.429 181 L N 3.823 125.078 121.223 0.053 0.000 2.115 181 L HA 0.233 4.620 4.340 0.078 0.000 0.200 181 L C -0.017 176.969 176.870 0.193 0.000 1.094 181 L CA 0.450 55.364 54.840 0.123 0.000 0.769 181 L CB -0.263 41.911 42.059 0.192 0.000 0.931 181 L HN 0.883 nan 8.230 nan 0.000 0.455 182 H N -2.917 116.182 119.070 0.048 0.000 2.987 182 H HA 0.468 5.071 4.556 0.079 0.000 0.316 182 H C -1.067 174.278 175.328 0.028 0.000 1.380 182 H CA -0.790 55.275 56.048 0.028 0.000 1.160 182 H CB 1.027 30.783 29.762 -0.009 0.000 1.865 182 H HN -0.032 nan 8.280 nan 0.000 0.521 183 T N -0.655 113.835 114.554 -0.107 0.000 2.887 183 T HA 0.612 5.009 4.350 0.078 0.000 0.288 183 T C -0.582 173.993 174.700 -0.207 0.000 1.021 183 T CA -1.055 60.844 62.100 -0.335 0.000 1.000 183 T CB 2.135 70.710 68.868 -0.488 0.000 1.034 183 T HN 0.707 nan 8.240 nan 0.000 0.467 184 E N 0.442 120.474 120.200 -0.281 0.000 2.218 184 E HA 0.607 5.003 4.350 0.078 0.000 0.263 184 E C -1.081 175.398 176.600 -0.202 0.000 0.879 184 E CA -1.075 55.234 56.400 -0.153 0.000 0.762 184 E CB 2.089 31.768 29.700 -0.036 0.000 1.166 184 E HN 0.923 nan 8.360 nan 0.000 0.415 185 A N 2.290 125.015 122.820 -0.158 0.000 2.365 185 A HA 0.536 4.903 4.320 0.078 0.000 0.318 185 A C -0.053 177.498 177.584 -0.054 0.000 1.091 185 A CA -0.684 51.300 52.037 -0.087 0.000 0.763 185 A CB 1.698 20.636 19.000 -0.103 0.000 1.248 185 A HN 0.499 nan 8.150 nan 0.000 0.442 186 T N 0.528 115.058 114.554 -0.040 0.000 2.926 186 T HA 0.303 4.700 4.350 0.078 0.000 0.307 186 T C 0.089 174.690 174.700 -0.166 0.000 1.059 186 T CA 0.187 62.215 62.100 -0.121 0.000 1.122 186 T CB 0.270 69.030 68.868 -0.180 0.000 0.972 186 T HN 1.564 nan 8.240 nan 0.000 0.545 187 V N 7.226 127.040 119.914 -0.168 0.000 2.455 187 V HA 0.400 4.567 4.120 0.078 0.000 0.273 187 V C 0.248 176.158 176.094 -0.306 0.000 1.045 187 V CA -0.686 61.513 62.300 -0.170 0.000 0.976 187 V CB -0.126 31.632 31.823 -0.109 0.000 0.993 187 V HN 0.838 nan 8.190 nan 0.000 0.475 188 I N 6.665 126.993 120.570 -0.403 0.000 2.471 188 I HA 0.216 4.432 4.170 0.078 0.000 0.286 188 I C 0.123 175.873 176.117 -0.611 0.000 1.079 188 I CA 0.002 60.838 61.300 -0.774 0.000 1.398 188 I CB 0.482 37.769 38.000 -1.190 0.000 1.403 188 I HN 0.558 nan 8.210 nan 0.000 0.530 189 D N 7.061 127.115 120.400 -0.577 0.000 2.563 189 D HA 0.097 4.783 4.640 0.078 0.000 0.222 189 D C -0.458 175.629 176.300 -0.356 0.000 1.145 189 D CA -0.155 53.635 54.000 -0.349 0.000 1.001 189 D CB 0.115 40.742 40.800 -0.289 0.000 1.049 189 D HN 0.295 nan 8.370 nan 0.000 0.515 190 W N 1.014 122.207 121.300 -0.178 0.000 2.223 190 W HA 0.027 4.733 4.660 0.077 0.000 0.334 190 W C 0.830 177.279 176.519 -0.116 0.000 1.334 190 W CA -0.357 56.917 57.345 -0.118 0.000 1.246 190 W CB 0.183 29.615 29.460 -0.047 0.000 1.184 190 W HN 0.231 nan 8.180 nan 0.000 0.563 191 Y N 1.321 121.773 120.300 0.253 0.000 2.298 191 Y HA 0.025 4.622 4.550 0.078 0.000 0.329 191 Y C 0.841 176.799 175.900 0.096 0.000 1.293 191 Y CA -0.872 57.291 58.100 0.105 0.000 1.388 191 Y CB 0.006 38.471 38.460 0.008 0.000 1.309 191 Y HN 0.289 nan 8.280 nan 0.000 0.544 192 D N 1.725 122.266 120.400 0.236 0.000 2.583 192 D HA -0.116 4.570 4.640 0.078 0.000 0.232 192 D C 0.391 176.739 176.300 0.080 0.000 1.128 192 D CA 1.010 55.078 54.000 0.114 0.000 0.859 192 D CB 0.137 40.974 40.800 0.061 0.000 1.169 192 D HN 0.583 nan 8.370 nan 0.000 0.481 193 N N 1.958 120.684 118.700 0.043 0.000 2.765 193 N HA -0.260 4.527 4.740 0.078 0.000 0.248 193 N C 0.453 175.976 175.510 0.021 0.000 1.063 193 N CA 0.929 53.987 53.050 0.012 0.000 0.862 193 N CB -0.571 37.919 38.487 0.005 0.000 1.145 193 N HN 0.420 nan 8.380 nan 0.000 0.581 194 K N 0.687 121.134 120.400 0.079 0.000 2.361 194 K HA 0.160 4.527 4.320 0.078 0.000 0.194 194 K C 0.339 176.911 176.600 -0.048 0.000 1.032 194 K CA -0.071 56.313 56.287 0.161 0.000 1.048 194 K CB 0.043 32.752 32.500 0.349 0.000 0.842 194 K HN 0.191 nan 8.250 nan 0.000 0.526 195 N N 2.020 120.523 118.700 -0.329 0.000 2.410 195 N HA -0.055 4.732 4.740 0.078 0.000 0.281 195 N C 0.818 175.850 175.510 -0.797 0.000 1.241 195 N CA 0.045 52.438 53.050 -1.096 0.000 0.998 195 N CB -0.012 37.957 38.487 -0.863 0.000 1.376 195 N HN 0.242 nan 8.380 nan 0.000 0.490 196 I N 0.490 120.555 120.570 -0.842 0.000 2.567 196 I HA -0.197 4.019 4.170 0.078 0.000 0.257 196 I C 1.177 177.098 176.117 -0.326 0.000 1.184 196 I CA 0.968 62.035 61.300 -0.389 0.000 1.451 196 I CB -0.145 37.774 38.000 -0.135 0.000 1.089 196 I HN 0.329 nan 8.210 nan 0.000 0.441 197 L N 0.347 121.287 121.223 -0.471 0.000 2.549 197 L HA 0.020 4.406 4.340 0.078 0.000 0.229 197 L C 0.418 177.201 176.870 -0.146 0.000 1.158 197 L CA 0.975 55.653 54.840 -0.270 0.000 0.842 197 L CB -0.532 41.373 42.059 -0.257 0.000 0.952 197 L HN 0.217 nan 8.230 nan 0.000 0.452 198 K N 0.196 120.468 120.400 -0.214 0.000 2.385 198 K HA 0.603 4.970 4.320 0.078 0.000 0.248 198 K C -0.681 175.841 176.600 -0.130 0.000 0.955 198 K CA -0.662 55.543 56.287 -0.136 0.000 0.816 198 K CB 2.171 34.587 32.500 -0.141 0.000 1.250 198 K HN -0.015 nan 8.250 nan 0.000 0.434 223 D N 0.852 121.426 120.400 0.290 0.000 2.443 223 D HA 0.261 4.948 4.640 0.078 0.000 0.239 223 D C -0.504 176.037 176.300 0.401 0.000 1.136 223 D CA 0.903 55.122 54.000 0.365 0.000 0.879 223 D CB 1.468 42.414 40.800 0.243 0.000 1.195 223 D HN 0.461 nan 8.370 nan 0.000 0.443 224 S N 1.219 117.143 115.700 0.373 0.000 2.558 224 S HA 0.107 4.624 4.470 0.078 0.000 0.277 224 S C 0.155 174.894 174.600 0.233 0.000 1.143 224 S CA -0.804 57.546 58.200 0.249 0.000 0.865 224 S CB 0.607 63.915 63.200 0.179 0.000 1.102 224 S HN 0.313 nan 8.310 nan 0.000 0.454 225 F N 3.677 123.668 119.950 0.068 0.000 2.161 225 F HA 0.087 4.659 4.527 0.075 0.000 0.300 225 F C 1.031 176.771 175.800 -0.099 0.000 1.089 225 F CA 1.550 59.498 58.000 -0.086 0.000 1.282 225 F CB -0.338 38.483 39.000 -0.298 0.000 1.010 225 F HN 0.648 nan 8.300 nan 0.000 0.485 226 F N -0.297 119.652 119.950 -0.003 0.000 2.722 226 F HA -0.082 4.493 4.527 0.081 0.000 0.298 226 F C 2.037 177.864 175.800 0.046 0.000 1.175 226 F CA 1.095 59.129 58.000 0.056 0.000 1.462 226 F CB -1.133 38.069 39.000 0.335 0.000 1.111 226 F HN 0.153 nan 8.300 nan 0.000 0.592 227 H N -2.058 117.081 119.070 0.115 0.000 2.546 227 H HA -0.116 4.486 4.556 0.077 0.000 0.277 227 H C 1.982 177.275 175.328 -0.058 0.000 1.004 227 H CA 0.421 56.515 56.048 0.077 0.000 1.231 227 H CB -0.072 29.740 29.762 0.083 0.000 1.382 227 H HN 0.296 nan 8.280 nan 0.000 0.580 228 F N 0.452 120.193 119.950 -0.348 0.000 2.216 228 F HA -0.151 4.420 4.527 0.072 0.000 0.300 228 F C 0.395 175.822 175.800 -0.622 0.000 1.085 228 F CA 0.893 58.523 58.000 -0.616 0.000 1.326 228 F CB -0.180 38.065 39.000 -1.259 0.000 1.027 228 F HN -0.047 nan 8.300 nan 0.000 0.497 229 F N 1.354 121.196 119.950 -0.181 0.000 2.733 229 F HA 0.234 4.810 4.527 0.082 0.000 0.344 229 F C 0.115 175.783 175.800 -0.219 0.000 1.179 229 F CA 0.021 57.883 58.000 -0.230 0.000 1.316 229 F CB -0.772 38.142 39.000 -0.143 0.000 1.577 229 F HN -0.322 nan 8.300 nan 0.000 0.591 230 T N -0.251 114.155 114.554 -0.248 0.000 2.812 230 T HA 0.308 4.705 4.350 0.078 0.000 0.282 230 T C 0.036 174.387 174.700 -0.581 0.000 0.990 230 T CA -0.694 61.220 62.100 -0.309 0.000 0.960 230 T CB 1.300 70.010 68.868 -0.263 0.000 0.948 230 T HN 0.045 nan 8.240 nan 0.000 0.438 231 S N 2.935 118.376 115.700 -0.432 0.000 2.548 231 S HA 0.389 4.906 4.470 0.078 0.000 0.277 231 S C -0.350 173.979 174.600 -0.452 0.000 1.315 231 S CA -0.392 57.583 58.200 -0.375 0.000 1.050 231 S CB 0.201 63.299 63.200 -0.170 0.000 0.918 231 S HN 0.679 nan 8.310 nan 0.000 0.497 232 H N 0.223 119.254 119.070 -0.066 0.000 2.946 232 H HA 0.446 5.048 4.556 0.077 0.000 0.365 232 H C 0.422 175.760 175.328 0.016 0.000 1.197 232 H CA -0.999 55.029 56.048 -0.032 0.000 1.131 232 H CB 1.741 31.478 29.762 -0.043 0.000 1.849 232 H HN 0.468 nan 8.280 nan 0.000 0.555 233 K N 0.292 120.789 120.400 0.161 0.000 2.506 233 K HA 0.301 4.668 4.320 0.078 0.000 0.237 233 K C -0.270 176.376 176.600 0.076 0.000 1.276 233 K CA 0.394 56.746 56.287 0.108 0.000 0.753 233 K CB 0.789 33.306 32.500 0.028 0.000 1.627 233 K HN 0.282 nan 8.250 nan 0.000 0.397 248 V N 2.174 122.077 119.914 -0.018 0.000 2.295 248 V HA -0.253 3.914 4.120 0.078 0.000 0.246 248 V C 2.398 178.479 176.094 -0.022 0.000 1.049 248 V CA 2.510 64.798 62.300 -0.020 0.000 1.024 248 V CB -0.715 31.100 31.823 -0.014 0.000 0.648 248 V HN 0.454 nan 8.190 nan 0.000 0.447 249 A N -0.895 121.915 122.820 -0.017 0.000 1.933 249 A HA -0.289 4.078 4.320 0.078 0.000 0.218 249 A C 2.167 179.738 177.584 -0.022 0.000 1.175 249 A CA 1.973 54.001 52.037 -0.015 0.000 0.628 249 A CB -0.461 18.533 19.000 -0.009 0.000 0.814 249 A HN 0.639 nan 8.150 nan 0.000 0.444 250 Q N -0.485 119.300 119.800 -0.026 0.000 2.020 250 Q HA -0.094 4.293 4.340 0.078 0.000 0.202 250 Q C 2.129 178.096 176.000 -0.055 0.000 0.982 250 Q CA 1.574 57.356 55.803 -0.034 0.000 0.838 250 Q CB -0.315 28.404 28.738 -0.031 0.000 0.899 250 Q HN 0.645 nan 8.270 nan 0.000 0.423 251 L N 0.442 121.627 121.223 -0.064 0.000 2.046 251 L HA -0.237 4.149 4.340 0.078 0.000 0.208 251 L C 2.534 179.346 176.870 -0.097 0.000 1.077 251 L CA 1.431 56.211 54.840 -0.101 0.000 0.747 251 L CB -0.333 41.676 42.059 -0.083 0.000 0.896 251 L HN 0.385 nan 8.230 nan 0.000 0.432 252 E N -0.025 120.142 120.200 -0.056 0.000 2.038 252 E HA -0.314 4.082 4.350 0.078 0.000 0.195 252 E C 2.308 178.891 176.600 -0.030 0.000 1.000 252 E CA 1.570 57.947 56.400 -0.038 0.000 0.803 252 E CB -0.167 29.521 29.700 -0.020 0.000 0.750 252 E HN 0.270 nan 8.360 nan 0.000 0.448 253 M N 0.957 120.542 119.600 -0.024 0.000 2.082 253 M HA -0.197 4.329 4.480 0.078 0.000 0.258 253 M C 2.105 178.397 176.300 -0.013 0.000 1.069 253 M CA 1.640 56.935 55.300 -0.009 0.000 1.102 253 M CB -0.511 32.084 32.600 -0.008 0.000 1.336 253 M HN 0.300 nan 8.290 nan 0.000 0.404 254 I N 0.047 120.584 120.570 -0.054 0.000 2.142 254 I HA -0.321 3.896 4.170 0.078 0.000 0.240 254 I C 2.290 178.366 176.117 -0.068 0.000 1.078 254 I CA 1.056 62.311 61.300 -0.076 0.000 1.343 254 I CB -0.525 37.375 38.000 -0.166 0.000 1.046 254 I HN 0.216 nan 8.210 nan 0.000 0.405 255 I N 0.888 121.386 120.570 -0.121 0.000 2.208 255 I HA -0.283 3.934 4.170 0.078 0.000 0.245 255 I C 2.466 178.631 176.117 0.079 0.000 1.097 255 I CA 1.567 62.842 61.300 -0.041 0.000 1.363 255 I CB -0.606 37.357 38.000 -0.062 0.000 1.051 255 I HN 0.201 nan 8.210 nan 0.000 0.413 256 E N 0.065 120.300 120.200 0.059 0.000 2.038 256 E HA -0.199 4.198 4.350 0.078 0.000 0.195 256 E C 2.360 179.048 176.600 0.147 0.000 1.000 256 E CA 1.273 57.737 56.400 0.107 0.000 0.803 256 E CB -0.541 29.199 29.700 0.068 0.000 0.750 256 E HN 0.590 nan 8.360 nan 0.000 0.448 257 G N 1.033 109.898 108.800 0.110 0.000 2.422 257 G HA2 -0.298 3.708 3.960 0.078 0.000 0.218 257 G HA3 -0.298 3.708 3.960 0.078 0.000 0.218 257 G C 1.336 176.332 174.900 0.159 0.000 1.146 257 G CA 0.900 46.072 45.100 0.120 0.000 0.769 257 G HN 0.244 nan 8.290 nan 0.000 0.547 258 D N -0.563 119.946 120.400 0.181 0.000 2.117 258 D HA -0.151 4.535 4.640 0.078 0.000 0.198 258 D C 1.954 178.433 176.300 0.298 0.000 0.982 258 D CA 0.629 54.774 54.000 0.242 0.000 0.828 258 D CB -0.100 40.816 40.800 0.194 0.000 0.967 258 D HN 0.322 nan 8.370 nan 0.000 0.464 259 Y N 1.711 122.094 120.300 0.139 0.000 2.293 259 Y HA -0.069 4.509 4.550 0.048 0.000 0.291 259 Y C 2.261 178.177 175.900 0.026 0.000 1.137 259 Y CA 1.603 59.730 58.100 0.046 0.000 1.202 259 Y CB -0.158 38.331 38.460 0.048 0.000 0.990 259 Y HN 0.000 nan 8.280 nan 0.000 0.537 260 E N -0.796 119.446 120.200 0.070 0.000 2.072 260 E HA -0.164 4.233 4.350 0.078 0.000 0.191 260 E C 2.140 178.707 176.600 -0.054 0.000 0.985 260 E CA 1.473 57.865 56.400 -0.014 0.000 0.801 260 E CB -0.092 29.646 29.700 0.064 0.000 0.750 260 E HN 0.347 nan 8.360 nan 0.000 0.452 261 V N 1.181 121.119 119.914 0.040 0.000 2.295 261 V HA -0.267 3.900 4.120 0.078 0.000 0.246 261 V C 2.441 178.538 176.094 0.005 0.000 1.049 261 V CA 1.820 64.146 62.300 0.044 0.000 1.024 261 V CB -0.780 31.134 31.823 0.152 0.000 0.648 261 V HN 0.395 nan 8.190 nan 0.000 0.447 262 A N -0.382 122.497 122.820 0.099 0.000 1.908 262 A HA -0.222 4.145 4.320 0.078 0.000 0.218 262 A C 2.173 179.636 177.584 -0.202 0.000 1.181 262 A CA 2.136 54.214 52.037 0.068 0.000 0.627 262 A CB -0.604 18.330 19.000 -0.110 0.000 0.818 262 A HN 0.439 nan 8.150 nan 0.000 0.445 263 L N -0.396 120.587 121.223 -0.402 0.000 2.083 263 L HA -0.104 4.283 4.340 0.078 0.000 0.209 263 L C 2.577 179.282 176.870 -0.276 0.000 1.083 263 L CA 2.542 57.115 54.840 -0.445 0.000 0.752 263 L CB -0.733 41.024 42.059 -0.503 0.000 0.899 263 L HN 0.392 nan 8.230 nan 0.000 0.433 264 T N -0.507 113.928 114.554 -0.199 0.000 2.777 264 T HA -0.117 4.279 4.350 0.078 0.000 0.266 264 T C 1.963 176.553 174.700 -0.184 0.000 1.040 264 T CA 1.727 63.731 62.100 -0.160 0.000 1.141 264 T CB -0.223 68.560 68.868 -0.142 0.000 0.868 264 T HN 0.256 nan 8.240 nan 0.000 0.444 265 I N 0.889 121.352 120.570 -0.179 0.000 2.202 265 I HA -0.159 4.057 4.170 0.078 0.000 0.242 265 I C 2.621 178.605 176.117 -0.221 0.000 1.091 265 I CA 1.281 62.470 61.300 -0.184 0.000 1.368 265 I CB -0.304 37.621 38.000 -0.126 0.000 1.058 265 I HN 0.206 nan 8.210 nan 0.000 0.410 266 K N 1.344 121.594 120.400 -0.250 0.000 2.026 266 K HA -0.190 4.177 4.320 0.078 0.000 0.208 266 K C 1.761 178.180 176.600 -0.303 0.000 1.048 266 K CA 1.742 57.834 56.287 -0.326 0.000 0.929 266 K CB 0.025 32.212 32.500 -0.522 0.000 0.713 266 K HN 0.353 nan 8.250 nan 0.000 0.439 267 E N -0.897 119.145 120.200 -0.263 0.000 2.400 267 E HA 0.013 4.409 4.350 0.078 0.000 0.195 267 E C 1.972 178.468 176.600 -0.174 0.000 1.012 267 E CA 0.030 56.306 56.400 -0.207 0.000 0.875 267 E CB 0.518 30.131 29.700 -0.146 0.000 0.859 267 E HN 0.145 nan 8.360 nan 0.000 0.498 268 R N 0.256 120.685 120.500 -0.119 0.000 2.125 268 R HA 0.173 4.560 4.340 0.078 0.000 0.195 268 R C 2.253 178.588 176.300 0.058 0.000 1.138 268 R CA 0.164 56.303 56.100 0.066 0.000 1.123 268 R CB -0.288 30.081 30.300 0.115 0.000 1.049 268 R HN 0.067 nan 8.270 nan 0.000 0.503 269 I N 1.666 122.156 120.570 -0.133 0.000 2.127 269 I HA -0.234 3.983 4.170 0.078 0.000 0.241 269 I C 2.515 178.649 176.117 0.028 0.000 1.075 269 I CA 1.519 62.758 61.300 -0.101 0.000 1.334 269 I CB -0.988 36.917 38.000 -0.157 0.000 1.040 269 I HN 0.089 nan 8.210 nan 0.000 0.405 270 I N 0.860 121.361 120.570 -0.115 0.000 2.179 270 I HA -0.199 4.017 4.170 0.078 0.000 0.242 270 I C -0.323 175.656 176.117 -0.230 0.000 1.088 270 I CA 1.605 62.782 61.300 -0.204 0.000 1.357 270 I CB -1.665 36.091 38.000 -0.407 0.000 1.051 270 I HN 0.168 nan 8.210 nan 0.000 0.409 271 P HA -0.111 nan 4.420 nan 0.000 0.222 271 P C 0.207 177.279 177.300 -0.379 0.000 1.153 271 P CA 1.400 64.215 63.100 -0.476 0.000 0.798 271 P CB 0.051 31.150 31.700 -1.002 0.000 0.796 272 Y N -2.513 117.868 120.300 0.136 0.000 2.715 272 Y HA 0.567 5.159 4.550 0.070 0.000 0.255 272 Y C 1.801 177.827 175.900 0.211 0.000 1.139 272 Y CA -1.120 57.059 58.100 0.131 0.000 1.151 272 Y CB -1.108 37.394 38.460 0.070 0.000 1.201 272 Y HN -0.153 nan 8.280 nan 0.000 0.556 273 A N 0.418 123.421 122.820 0.306 0.000 1.870 273 A HA -0.263 4.104 4.320 0.078 0.000 0.219 273 A C 2.347 180.046 177.584 0.191 0.000 1.224 273 A CA 2.763 54.945 52.037 0.241 0.000 0.650 273 A CB -1.103 18.017 19.000 0.200 0.000 0.836 273 A HN 0.339 nan 8.150 nan 0.000 0.454 274 V N 0.301 120.388 119.914 0.289 0.000 2.469 274 V HA -0.243 3.923 4.120 0.078 0.000 0.251 274 V C 1.898 178.106 176.094 0.190 0.000 1.064 274 V CA 2.871 65.342 62.300 0.284 0.000 1.066 274 V CB -0.796 31.135 31.823 0.180 0.000 0.667 274 V HN 0.595 nan 8.190 nan 0.000 0.461 275 D N -1.411 119.056 120.400 0.110 0.000 2.219 275 D HA -0.123 4.564 4.640 0.078 0.000 0.205 275 D C 1.882 178.121 176.300 -0.101 0.000 0.970 275 D CA 1.284 55.272 54.000 -0.021 0.000 0.851 275 D CB -0.142 40.589 40.800 -0.115 0.000 0.943 275 D HN 0.604 nan 8.370 nan 0.000 0.488 276 Y N -0.408 119.903 120.300 0.019 0.000 2.184 276 Y HA -0.160 4.434 4.550 0.073 0.000 0.290 276 Y C 2.235 178.087 175.900 -0.081 0.000 1.129 276 Y CA 0.732 58.808 58.100 -0.040 0.000 1.144 276 Y CB -0.738 37.691 38.460 -0.051 0.000 0.995 276 Y HN 0.010 nan 8.280 nan 0.000 0.513 277 Y N 0.463 120.706 120.300 -0.096 0.000 2.069 277 Y HA -0.310 4.286 4.550 0.077 0.000 0.278 277 Y C 1.915 177.762 175.900 -0.088 0.000 1.175 277 Y CA 1.883 59.859 58.100 -0.206 0.000 1.134 277 Y CB -0.689 37.574 38.460 -0.327 0.000 0.965 277 Y HN 0.044 nan 8.280 nan 0.000 0.498 278 L N -0.038 121.235 121.223 0.082 0.000 2.456 278 L HA 0.012 4.399 4.340 0.078 0.000 0.224 278 L C 1.783 178.597 176.870 -0.093 0.000 1.148 278 L CA 0.852 55.684 54.840 -0.013 0.000 0.825 278 L CB -0.978 41.129 42.059 0.079 0.000 0.937 278 L HN 0.625 nan 8.230 nan 0.000 0.450 279 G N 1.363 110.108 108.800 -0.092 0.000 2.198 279 G HA2 -0.300 3.707 3.960 0.078 0.000 0.260 279 G HA3 -0.300 3.707 3.960 0.078 0.000 0.260 279 G C 0.656 175.495 174.900 -0.102 0.000 1.025 279 G CA 0.524 45.570 45.100 -0.090 0.000 0.769 279 G HN 0.625 nan 8.290 nan 0.000 0.507 280 I N -2.234 118.262 120.570 -0.123 0.000 3.864 280 I HA 0.576 4.793 4.170 0.078 0.000 0.326 280 I C 0.752 176.762 176.117 -0.180 0.000 1.444 280 I CA -0.587 60.639 61.300 -0.125 0.000 1.195 280 I CB -0.161 37.781 38.000 -0.097 0.000 1.124 280 I HN 0.125 nan 8.210 nan 0.000 0.407 281 I N 0.000 120.428 120.570 -0.237 0.000 2.984 281 I HA 0.000 4.217 4.170 0.078 0.000 0.288 281 I CA 0.000 61.126 61.300 -0.289 0.000 1.566 281 I CB 0.000 37.643 38.000 -0.595 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494