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 2xf0_1_A DATA FIRST_RESID 4 DATA SEQUENCE PFVEDWDLVQ TLGXXXXXEV QLAVNRVTEE AVAVKIVDXX XXXXXXXNIK DATA SEQUENCE KEICINKMLN HENVVKFYGH RREXXIQYLF LEYCSGGELF DRIEPDIGMP DATA SEQUENCE EPDAQRFFHQ LMAGVVYLHG IGITHRDIKP ENLLLDERDN LKISDFGLAT DATA SEQUENCE VFRYNNRERL LNKMCGTLPY VAPELLKRRE FHAEPVDVWS CGIVLTAMLA DATA SEQUENCE GELPWDQPSD SCQEYSDWKE KKTYLNPWKK IDSAPLALLH KILVENPSAR DATA SEQUENCE ITIPDIKKDR WYNKPLK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.331 177.300 0.051 0.000 1.155 4 P CA 0.000 63.126 63.100 0.044 0.000 0.800 4 P CB 0.000 31.732 31.700 0.054 0.000 0.726 5 F N -0.636 119.344 119.950 0.050 0.000 2.599 5 F HA 0.748 4.606 4.527 -1.115 0.000 0.311 5 F C -1.156 174.668 175.800 0.041 0.000 1.076 5 F CA -1.127 56.908 58.000 0.060 0.000 0.937 5 F CB 1.968 41.000 39.000 0.053 0.000 1.282 5 F HN 0.268 nan 8.300 nan 0.000 0.460 6 V N 3.206 123.152 119.914 0.054 0.000 2.409 6 V HA 0.502 3.953 4.120 -1.115 0.000 0.291 6 V C 0.278 176.449 176.094 0.129 0.000 1.020 6 V CA -0.402 61.880 62.300 -0.031 0.000 0.848 6 V CB 0.277 31.946 31.823 -0.256 0.000 0.990 6 V HN 1.147 nan 8.190 nan 0.000 0.430 7 E N 2.336 122.574 120.200 0.065 0.000 3.333 7 E HA -0.303 3.378 4.350 -1.115 0.000 0.342 7 E C 0.478 177.111 176.600 0.056 0.000 1.501 7 E CA 1.437 57.888 56.400 0.085 0.000 1.770 7 E CB -0.570 29.233 29.700 0.173 0.000 1.817 7 E HN 0.800 nan 8.360 nan 0.000 0.485 8 D N -0.132 120.262 120.400 -0.010 0.000 2.144 8 D HA -0.077 3.894 4.640 -1.115 0.000 0.200 8 D C 0.442 176.637 176.300 -0.174 0.000 0.978 8 D CA 1.021 54.907 54.000 -0.189 0.000 0.833 8 D CB -0.247 40.305 40.800 -0.413 0.000 0.961 8 D HN 0.156 nan 8.370 nan 0.000 0.470 9 W N 1.962 123.277 121.300 0.026 0.000 2.181 9 W HA 0.206 4.240 4.660 -1.044 0.000 0.335 9 W C 0.213 176.734 176.519 0.003 0.000 1.310 9 W CA -0.422 56.943 57.345 0.033 0.000 1.226 9 W CB 0.324 29.843 29.460 0.098 0.000 1.155 9 W HN -0.242 nan 8.180 nan 0.000 0.565 10 D N 2.204 122.728 120.400 0.205 0.000 2.278 10 D HA 0.339 4.310 4.640 -1.115 0.000 0.245 10 D C -0.597 175.769 176.300 0.109 0.000 1.052 10 D CA -0.585 53.482 54.000 0.112 0.000 0.834 10 D CB 1.248 42.080 40.800 0.054 0.000 1.194 10 D HN 0.120 nan 8.370 nan 0.000 0.481 11 L N 2.718 123.988 121.223 0.077 0.000 2.342 11 L HA 0.192 3.862 4.340 -1.115 0.000 0.285 11 L C 1.339 178.228 176.870 0.031 0.000 1.095 11 L CA -0.510 54.360 54.840 0.050 0.000 0.843 11 L CB 0.889 42.975 42.059 0.047 0.000 1.201 11 L HN 0.250 nan 8.230 nan 0.000 0.445 12 V N 2.870 122.794 119.914 0.016 0.000 2.331 12 V HA -0.080 3.371 4.120 -1.115 0.000 0.242 12 V C 0.728 176.825 176.094 0.005 0.000 1.034 12 V CA 1.278 63.581 62.300 0.005 0.000 1.027 12 V CB -0.217 31.598 31.823 -0.013 0.000 0.667 12 V HN 0.990 nan 8.190 nan 0.000 0.457 13 Q N -1.764 118.036 119.800 -0.001 0.000 2.482 13 Q HA 0.390 4.061 4.340 -1.115 0.000 0.286 13 Q C -1.278 174.730 176.000 0.013 0.000 1.007 13 Q CA -0.669 55.139 55.803 0.009 0.000 0.801 13 Q CB 1.594 30.340 28.738 0.013 0.000 1.455 13 Q HN 0.109 nan 8.270 nan 0.000 0.398 14 T N 2.027 116.592 114.554 0.018 0.000 2.851 14 T HA 0.267 3.948 4.350 -1.115 0.000 0.298 14 T C 0.705 175.424 174.700 0.032 0.000 0.977 14 T CA -0.122 61.990 62.100 0.019 0.000 1.126 14 T CB 0.405 69.281 68.868 0.014 0.000 0.916 14 T HN 0.508 nan 8.240 nan 0.000 0.529 15 L N 1.774 123.019 121.223 0.037 0.000 2.433 15 L HA 0.455 4.126 4.340 -1.115 0.000 0.200 15 L C 1.349 178.239 176.870 0.032 0.000 1.059 15 L CA 0.093 54.968 54.840 0.058 0.000 0.835 15 L CB 0.119 42.236 42.059 0.097 0.000 1.076 15 L HN 0.784 nan 8.230 nan 0.000 0.481 23 V N 1.622 121.524 119.914 -0.020 0.000 2.409 23 V HA 0.386 3.837 4.120 -1.115 0.000 0.291 23 V C -0.284 175.809 176.094 -0.001 0.000 1.020 23 V CA -0.640 61.653 62.300 -0.013 0.000 0.848 23 V CB 1.251 33.077 31.823 0.005 0.000 0.990 23 V HN 0.522 nan 8.190 nan 0.000 0.430 24 Q N 2.367 122.160 119.800 -0.012 0.000 2.297 24 Q HA 0.584 4.255 4.340 -1.115 0.000 0.269 24 Q C -1.048 174.943 176.000 -0.016 0.000 1.051 24 Q CA -1.097 54.703 55.803 -0.005 0.000 0.869 24 Q CB 3.043 31.779 28.738 -0.003 0.000 1.346 24 Q HN 0.599 nan 8.270 nan 0.000 0.457 25 L N 0.981 122.187 121.223 -0.029 0.000 2.276 25 L HA 0.541 4.212 4.340 -1.115 0.000 0.286 25 L C -1.163 175.670 176.870 -0.062 0.000 1.061 25 L CA 0.086 54.865 54.840 -0.102 0.000 0.807 25 L CB 0.847 42.785 42.059 -0.202 0.000 1.177 25 L HN 0.644 nan 8.230 nan 0.000 0.429 26 A N 5.300 128.097 122.820 -0.038 0.000 2.318 26 A HA 0.786 4.437 4.320 -1.115 0.000 0.324 26 A C -1.156 176.587 177.584 0.264 0.000 1.170 26 A CA -0.559 51.545 52.037 0.112 0.000 0.810 26 A CB 1.324 20.367 19.000 0.071 0.000 1.198 26 A HN 0.548 nan 8.150 nan 0.000 0.484 27 V N 3.255 123.330 119.914 0.268 0.000 2.540 27 V HA 0.308 3.758 4.120 -1.115 0.000 0.302 27 V C 0.040 176.196 176.094 0.103 0.000 1.035 27 V CA -1.072 61.348 62.300 0.200 0.000 0.873 27 V CB 1.804 33.659 31.823 0.054 0.000 0.992 27 V HN 0.939 nan 8.190 nan 0.000 0.428 28 N N 3.278 121.893 118.700 -0.141 0.000 2.470 28 N HA 0.177 4.248 4.740 -1.115 0.000 0.268 28 N C 1.153 176.499 175.510 -0.273 0.000 1.136 28 N CA -0.182 52.551 53.050 -0.529 0.000 0.961 28 N CB 1.278 39.190 38.487 -0.959 0.000 1.067 28 N HN 0.558 nan 8.380 nan 0.000 0.468 29 R N 2.098 122.458 120.500 -0.234 0.000 2.120 29 R HA -0.076 3.595 4.340 -1.115 0.000 0.234 29 R C 1.610 177.822 176.300 -0.147 0.000 1.123 29 R CA 1.139 57.153 56.100 -0.145 0.000 0.975 29 R CB 0.008 30.238 30.300 -0.116 0.000 0.866 29 R HN 0.386 nan 8.270 nan 0.000 0.446 30 V N 0.027 119.822 119.914 -0.199 0.000 2.341 30 V HA -0.120 3.331 4.120 -1.115 0.000 0.240 30 V C 2.386 178.387 176.094 -0.155 0.000 1.035 30 V CA 1.995 64.196 62.300 -0.164 0.000 1.033 30 V CB -0.577 31.140 31.823 -0.177 0.000 0.678 30 V HN 0.438 nan 8.190 nan 0.000 0.464 31 T N -2.641 111.789 114.554 -0.206 0.000 3.067 31 T HA 0.010 3.691 4.350 -1.115 0.000 0.261 31 T C 1.175 175.803 174.700 -0.120 0.000 1.110 31 T CA 1.053 63.058 62.100 -0.158 0.000 1.113 31 T CB -0.043 68.719 68.868 -0.178 0.000 0.917 31 T HN 0.449 nan 8.240 nan 0.000 0.499 32 E N 0.607 120.723 120.200 -0.139 0.000 3.673 32 E HA -0.198 3.483 4.350 -1.115 0.000 0.309 32 E C -0.490 176.093 176.600 -0.029 0.000 0.819 32 E CA 0.970 57.325 56.400 -0.076 0.000 1.111 32 E CB -2.159 27.513 29.700 -0.047 0.000 1.561 32 E HN 0.855 nan 8.360 nan 0.000 0.450 33 E N 0.198 120.377 120.200 -0.035 0.000 2.392 33 E HA 0.369 4.050 4.350 -1.115 0.000 0.264 33 E C -0.071 176.662 176.600 0.223 0.000 1.024 33 E CA 0.455 56.904 56.400 0.082 0.000 0.903 33 E CB 0.862 30.618 29.700 0.093 0.000 0.963 33 E HN 0.354 nan 8.360 nan 0.000 0.432 34 A N 2.821 125.766 122.820 0.208 0.000 2.292 34 A HA 0.533 4.184 4.320 -1.115 0.000 0.319 34 A C -0.189 177.537 177.584 0.236 0.000 1.206 34 A CA -0.625 51.514 52.037 0.170 0.000 0.835 34 A CB 0.664 19.638 19.000 -0.043 0.000 1.164 34 A HN 0.418 nan 8.150 nan 0.000 0.505 35 V N -0.994 119.025 119.914 0.176 0.000 3.158 35 V HA 0.978 4.429 4.120 -1.115 0.000 0.311 35 V C 0.104 176.231 176.094 0.054 0.000 1.181 35 V CA -0.564 61.819 62.300 0.138 0.000 1.054 35 V CB 1.356 33.144 31.823 -0.059 0.000 1.085 35 V HN 1.660 nan 8.190 nan 0.000 0.446 36 A N 0.825 123.708 122.820 0.104 0.000 2.305 36 A HA 0.840 4.491 4.320 -1.115 0.000 0.322 36 A C -0.559 176.957 177.584 -0.113 0.000 1.187 36 A CA -0.601 51.468 52.037 0.053 0.000 0.825 36 A CB 1.148 20.230 19.000 0.137 0.000 1.164 36 A HN 1.385 nan 8.150 nan 0.000 0.498 37 V N 2.314 122.139 119.914 -0.149 0.000 2.540 37 V HA 0.459 3.910 4.120 -1.115 0.000 0.302 37 V C -0.173 175.841 176.094 -0.133 0.000 1.035 37 V CA -0.738 61.402 62.300 -0.267 0.000 0.873 37 V CB 1.629 33.268 31.823 -0.308 0.000 0.992 37 V HN 0.930 nan 8.190 nan 0.000 0.428 38 K N 5.057 125.382 120.400 -0.125 0.000 2.265 38 K HA 0.646 4.297 4.320 -1.115 0.000 0.267 38 K C -1.087 175.428 176.600 -0.141 0.000 0.994 38 K CA -0.222 56.019 56.287 -0.078 0.000 0.860 38 K CB 0.956 33.445 32.500 -0.017 0.000 1.099 38 K HN 0.643 nan 8.250 nan 0.000 0.448 39 I N 5.333 125.803 120.570 -0.167 0.000 2.354 39 I HA 0.321 3.821 4.170 -1.115 0.000 0.286 39 I C -0.890 175.098 176.117 -0.216 0.000 1.007 39 I CA -1.211 59.909 61.300 -0.300 0.000 1.167 39 I CB 1.577 39.432 38.000 -0.241 0.000 1.320 39 I HN 0.214 nan 8.210 nan 0.000 0.458 40 V N 5.262 125.035 119.914 -0.234 0.000 2.540 40 V HA 0.425 3.876 4.120 -1.115 0.000 0.302 40 V C -0.509 175.504 176.094 -0.135 0.000 1.035 40 V CA -0.551 61.664 62.300 -0.141 0.000 0.873 40 V CB 1.977 33.743 31.823 -0.094 0.000 0.992 40 V HN 0.796 nan 8.190 nan 0.000 0.428 52 I N 2.215 122.756 120.570 -0.049 0.000 2.286 52 I HA -0.196 3.305 4.170 -1.115 0.000 0.248 52 I C 1.847 177.917 176.117 -0.077 0.000 1.115 52 I CA 1.610 62.877 61.300 -0.056 0.000 1.392 52 I CB 0.241 38.213 38.000 -0.047 0.000 1.065 52 I HN 0.054 nan 8.210 nan 0.000 0.418 53 K N 0.642 120.998 120.400 -0.074 0.000 2.057 53 K HA -0.263 3.388 4.320 -1.115 0.000 0.207 53 K C 2.100 178.637 176.600 -0.105 0.000 1.049 53 K CA 1.732 57.965 56.287 -0.091 0.000 0.931 53 K CB -0.284 32.177 32.500 -0.064 0.000 0.714 53 K HN 0.235 nan 8.250 nan 0.000 0.440 54 K N 1.811 122.160 120.400 -0.085 0.000 2.057 54 K HA -0.215 3.436 4.320 -1.115 0.000 0.207 54 K C 2.172 178.710 176.600 -0.103 0.000 1.049 54 K CA 1.625 57.861 56.287 -0.084 0.000 0.931 54 K CB 0.041 32.503 32.500 -0.063 0.000 0.714 54 K HN 0.201 nan 8.250 nan 0.000 0.440 55 E N 0.561 120.702 120.200 -0.098 0.000 2.077 55 E HA -0.191 3.490 4.350 -1.115 0.000 0.193 55 E C 1.921 178.382 176.600 -0.232 0.000 0.989 55 E CA 1.462 57.798 56.400 -0.107 0.000 0.800 55 E CB -0.082 29.581 29.700 -0.063 0.000 0.746 55 E HN 0.421 nan 8.360 nan 0.000 0.452 56 I N 0.596 121.011 120.570 -0.257 0.000 2.226 56 I HA -0.297 3.204 4.170 -1.115 0.000 0.245 56 I C 2.800 178.679 176.117 -0.397 0.000 1.100 56 I CA 0.687 61.742 61.300 -0.408 0.000 1.374 56 I CB -0.419 37.362 38.000 -0.364 0.000 1.057 56 I HN 0.398 nan 8.210 nan 0.000 0.413 57 C N 1.371 120.529 119.300 -0.237 0.000 2.429 57 C HA -0.130 3.661 4.460 -1.115 0.000 0.277 57 C C 2.759 177.644 174.990 -0.174 0.000 1.262 57 C CA 0.724 59.648 59.018 -0.158 0.000 1.733 57 C CB -0.824 26.855 27.740 -0.101 0.000 2.010 57 C HN 0.388 nan 8.230 nan 0.000 0.483 58 I N 1.074 121.527 120.570 -0.196 0.000 2.315 58 I HA -0.167 3.334 4.170 -1.115 0.000 0.248 58 I C 2.321 178.243 176.117 -0.325 0.000 1.117 58 I CA 1.372 62.551 61.300 -0.202 0.000 1.404 58 I CB -0.730 37.183 38.000 -0.145 0.000 1.071 58 I HN 0.473 nan 8.210 nan 0.000 0.419 59 N N 1.231 119.643 118.700 -0.479 0.000 2.166 59 N HA -0.176 3.895 4.740 -1.115 0.000 0.186 59 N C 1.762 177.053 175.510 -0.364 0.000 1.019 59 N CA 1.275 53.952 53.050 -0.621 0.000 0.856 59 N CB -0.085 37.684 38.487 -1.197 0.000 0.993 59 N HN 0.421 nan 8.380 nan 0.000 0.426 60 K N 0.650 120.882 120.400 -0.281 0.000 2.097 60 K HA -0.022 3.629 4.320 -1.115 0.000 0.206 60 K C 1.990 178.612 176.600 0.036 0.000 1.049 60 K CA 1.108 57.421 56.287 0.044 0.000 0.933 60 K CB -0.104 32.444 32.500 0.079 0.000 0.717 60 K HN 0.208 nan 8.250 nan 0.000 0.442 61 M N 0.932 120.511 119.600 -0.034 0.000 2.549 61 M HA -0.030 3.781 4.480 -1.115 0.000 0.260 61 M C 0.168 176.492 176.300 0.041 0.000 1.076 61 M CA 0.806 56.104 55.300 -0.004 0.000 1.090 61 M CB -0.215 32.361 32.600 -0.040 0.000 1.418 61 M HN -0.013 nan 8.290 nan 0.000 0.486 62 L N 0.963 122.198 121.223 0.019 0.000 2.276 62 L HA 0.304 3.975 4.340 -1.115 0.000 0.286 62 L C -0.146 176.812 176.870 0.148 0.000 1.061 62 L CA -0.360 54.556 54.840 0.126 0.000 0.807 62 L CB 0.424 42.453 42.059 -0.050 0.000 1.177 62 L HN 0.050 nan 8.230 nan 0.000 0.429 63 N N 2.020 120.845 118.700 0.209 0.000 2.725 63 N HA 0.230 4.301 4.740 -1.115 0.000 0.248 63 N C -1.297 174.082 175.510 -0.219 0.000 1.402 63 N CA -0.286 52.784 53.050 0.035 0.000 0.766 63 N CB 0.397 38.934 38.487 0.083 0.000 1.223 63 N HN 0.565 nan 8.380 nan 0.000 0.515 64 H N 0.589 119.404 119.070 -0.425 0.000 2.928 64 H HA 0.221 4.107 4.556 -1.117 0.000 0.371 64 H C 0.249 175.442 175.328 -0.225 0.000 1.186 64 H CA -0.400 55.326 56.048 -0.535 0.000 1.134 64 H CB 1.804 30.960 29.762 -1.010 0.000 1.824 64 H HN 0.415 nan 8.280 nan 0.000 0.554 65 E N 1.966 121.787 120.200 -0.632 0.000 2.427 65 E HA -0.078 3.603 4.350 -1.115 0.000 0.196 65 E C -0.271 176.293 176.600 -0.060 0.000 1.028 65 E CA 0.557 56.792 56.400 -0.274 0.000 0.864 65 E CB -0.101 29.432 29.700 -0.279 0.000 0.813 65 E HN 0.485 nan 8.360 nan 0.000 0.514 66 N N 0.344 119.147 118.700 0.173 0.000 2.389 66 N HA 0.195 4.266 4.740 -1.115 0.000 0.260 66 N C -1.319 174.310 175.510 0.198 0.000 1.191 66 N CA -0.150 53.033 53.050 0.223 0.000 0.885 66 N CB 1.495 40.142 38.487 0.266 0.000 1.162 66 N HN -0.118 nan 8.380 nan 0.000 0.512 67 V N 0.617 120.634 119.914 0.172 0.000 2.733 67 V HA 0.277 3.728 4.120 -1.115 0.000 0.306 67 V C 0.183 176.362 176.094 0.141 0.000 1.084 67 V CA -1.051 61.365 62.300 0.195 0.000 0.905 67 V CB 2.195 34.152 31.823 0.223 0.000 1.010 67 V HN -0.180 nan 8.190 nan 0.000 0.424 68 V N 4.848 124.868 119.914 0.176 0.000 2.617 68 V HA 0.086 3.537 4.120 -1.115 0.000 0.304 68 V C 0.742 176.869 176.094 0.054 0.000 1.040 68 V CA -0.167 62.197 62.300 0.105 0.000 1.149 68 V CB 0.442 32.344 31.823 0.130 0.000 0.914 68 V HN 0.718 nan 8.190 nan 0.000 0.487 69 K N 3.989 124.358 120.400 -0.052 0.000 2.326 69 K HA 0.225 3.876 4.320 -1.115 0.000 0.275 69 K C -0.557 175.864 176.600 -0.299 0.000 1.018 69 K CA -0.050 56.131 56.287 -0.175 0.000 0.962 69 K CB 0.567 32.911 32.500 -0.261 0.000 0.953 69 K HN 0.527 nan 8.250 nan 0.000 0.475 70 F N 3.016 122.778 119.950 -0.314 0.000 2.411 70 F HA 0.179 4.164 4.527 -0.904 0.000 0.352 70 F C 0.107 175.805 175.800 -0.170 0.000 1.123 70 F CA -0.639 57.226 58.000 -0.225 0.000 1.044 70 F CB 0.547 39.504 39.000 -0.071 0.000 1.135 70 F HN 0.424 nan 8.300 nan 0.000 0.461 71 Y N 3.652 123.672 120.300 -0.467 0.000 2.479 71 Y HA 0.541 4.357 4.550 -1.224 0.000 0.283 71 Y C 1.361 176.897 175.900 -0.607 0.000 1.109 71 Y CA -0.074 57.801 58.100 -0.375 0.000 1.239 71 Y CB -0.201 38.147 38.460 -0.187 0.000 1.108 71 Y HN 0.689 nan 8.280 nan 0.000 0.548 72 G N -0.999 107.231 108.800 -0.951 0.000 2.356 72 G HA2 0.357 3.648 3.960 -1.115 0.000 0.300 72 G HA3 0.357 3.648 3.960 -1.115 0.000 0.300 72 G C -1.944 172.839 174.900 -0.195 0.000 1.331 72 G CA -0.717 43.993 45.100 -0.649 0.000 0.905 72 G HN 0.397 nan 8.290 nan 0.000 0.587 73 H N -1.726 117.385 119.070 0.068 0.000 2.865 73 H HA 0.926 4.816 4.556 -1.110 0.000 0.372 73 H C -0.516 174.946 175.328 0.223 0.000 1.173 73 H CA -1.204 55.024 56.048 0.301 0.000 1.147 73 H CB 2.347 32.340 29.762 0.386 0.000 1.805 73 H HN 0.618 nan 8.280 nan 0.000 0.553 74 R N 1.372 122.086 120.500 0.356 0.000 2.522 74 R HA 0.374 4.045 4.340 -1.115 0.000 0.283 74 R C -1.399 175.124 176.300 0.371 0.000 1.074 74 R CA -0.786 55.457 56.100 0.238 0.000 0.925 74 R CB 1.471 31.867 30.300 0.159 0.000 1.205 74 R HN 0.901 nan 8.270 nan 0.000 0.436 75 R N 2.287 122.956 120.500 0.282 0.000 2.500 75 R HA 0.346 4.017 4.340 -1.115 0.000 0.275 75 R C -0.544 175.896 176.300 0.234 0.000 1.051 75 R CA -0.346 55.910 56.100 0.260 0.000 1.088 75 R CB 0.855 31.270 30.300 0.191 0.000 1.063 75 R HN 0.586 nan 8.270 nan 0.000 0.511 80 Q N 4.278 123.955 119.800 -0.206 0.000 2.306 80 Q HA 0.600 4.271 4.340 -1.115 0.000 0.265 80 Q C -2.029 173.813 176.000 -0.263 0.000 1.022 80 Q CA -0.395 55.364 55.803 -0.073 0.000 0.853 80 Q CB 1.738 30.483 28.738 0.010 0.000 1.327 80 Q HN 0.432 nan 8.270 nan 0.000 0.449 81 Y N 2.961 123.340 120.300 0.131 0.000 2.338 81 Y HA 0.428 4.299 4.550 -1.132 0.000 0.328 81 Y C -1.130 174.865 175.900 0.159 0.000 0.965 81 Y CA -0.787 57.352 58.100 0.065 0.000 1.208 81 Y CB 1.114 39.612 38.460 0.063 0.000 1.132 81 Y HN 0.481 nan 8.280 nan 0.000 0.469 82 L N 4.487 125.810 121.223 0.167 0.000 2.275 82 L HA 0.411 4.082 4.340 -1.115 0.000 0.288 82 L C -0.866 176.043 176.870 0.066 0.000 1.046 82 L CA -0.153 54.860 54.840 0.288 0.000 0.805 82 L CB 0.197 42.432 42.059 0.294 0.000 1.193 82 L HN 0.440 nan 8.230 nan 0.000 0.426 83 F N 4.923 124.875 119.950 0.005 0.000 2.385 83 F HA 0.587 5.027 4.527 -0.145 0.000 0.360 83 F C -0.067 175.663 175.800 -0.117 0.000 1.122 83 F CA -0.400 57.534 58.000 -0.110 0.000 1.090 83 F CB 0.762 39.643 39.000 -0.197 0.000 1.150 83 F HN 0.193 nan 8.300 nan 0.000 0.472 84 L N 2.104 123.360 121.223 0.056 0.000 2.371 84 L HA 0.379 4.050 4.340 -1.115 0.000 0.262 84 L C -0.143 176.709 176.870 -0.031 0.000 1.006 84 L CA -1.129 53.676 54.840 -0.059 0.000 0.818 84 L CB 2.096 44.195 42.059 0.066 0.000 1.354 84 L HN 0.489 nan 8.230 nan 0.000 0.415 85 E N 1.180 121.267 120.200 -0.189 0.000 2.502 85 E HA -0.120 3.561 4.350 -1.115 0.000 0.261 85 E C -1.549 175.161 176.600 0.184 0.000 0.974 85 E CA 0.074 56.522 56.400 0.079 0.000 0.936 85 E CB 0.527 30.234 29.700 0.012 0.000 0.926 85 E HN 0.410 nan 8.360 nan 0.000 0.459 86 Y N 4.915 125.300 120.300 0.141 0.000 2.326 86 Y HA 0.305 4.182 4.550 -1.122 0.000 0.337 86 Y C -0.947 175.003 175.900 0.084 0.000 1.023 86 Y CA -1.076 57.082 58.100 0.097 0.000 1.143 86 Y CB 0.720 39.244 38.460 0.106 0.000 1.183 86 Y HN 0.483 nan 8.280 nan 0.000 0.485 87 C N 5.739 124.670 119.300 -0.615 0.000 2.255 87 C HA 0.249 4.040 4.460 -1.115 0.000 0.326 87 C C 1.512 175.990 174.990 -0.853 0.000 1.258 87 C CA -0.386 58.323 59.018 -0.515 0.000 1.676 87 C CB 0.047 27.637 27.740 -0.249 0.000 2.314 87 C HN 1.068 nan 8.230 nan 0.000 0.509 88 S N 2.641 117.993 115.700 -0.579 0.000 2.382 88 S HA -0.100 3.701 4.470 -1.115 0.000 0.228 88 S C 2.170 176.679 174.600 -0.153 0.000 1.027 88 S CA 1.601 59.616 58.200 -0.308 0.000 0.991 88 S CB -0.293 62.904 63.200 -0.006 0.000 0.823 88 S HN 1.026 nan 8.310 nan 0.000 0.469 89 G N 1.233 109.959 108.800 -0.122 0.000 2.442 89 G HA2 0.289 3.580 3.960 -1.115 0.000 0.219 89 G HA3 0.289 3.580 3.960 -1.115 0.000 0.219 89 G C 0.846 175.712 174.900 -0.058 0.000 1.141 89 G CA 0.726 45.793 45.100 -0.055 0.000 0.763 89 G HN 0.988 nan 8.290 nan 0.000 0.554 90 G N -0.482 108.253 108.800 -0.108 0.000 2.615 90 G HA2 -0.161 3.130 3.960 -1.115 0.000 0.218 90 G HA3 -0.161 3.130 3.960 -1.115 0.000 0.218 90 G C -0.330 174.533 174.900 -0.062 0.000 1.339 90 G CA -0.154 44.906 45.100 -0.068 0.000 0.884 90 G HN 0.567 nan 8.290 nan 0.000 0.559 91 E N -0.184 120.000 120.200 -0.027 0.000 2.383 91 E HA 0.322 4.003 4.350 -1.115 0.000 0.264 91 E C 1.437 178.018 176.600 -0.032 0.000 1.050 91 E CA -0.214 56.172 56.400 -0.022 0.000 0.896 91 E CB 1.278 31.002 29.700 0.039 0.000 0.982 91 E HN 0.594 nan 8.360 nan 0.000 0.424 92 L N 3.052 124.220 121.223 -0.092 0.000 2.265 92 L HA -0.124 3.547 4.340 -1.115 0.000 0.215 92 L C 1.640 178.493 176.870 -0.028 0.000 1.117 92 L CA 1.438 56.176 54.840 -0.170 0.000 0.782 92 L CB -0.391 41.505 42.059 -0.271 0.000 0.914 92 L HN 0.638 nan 8.230 nan 0.000 0.441 93 F N 0.492 120.380 119.950 -0.102 0.000 2.134 93 F HA -0.237 3.621 4.527 -1.115 0.000 0.299 93 F C 2.161 177.939 175.800 -0.037 0.000 1.097 93 F CA 1.973 59.938 58.000 -0.058 0.000 1.264 93 F CB -0.271 38.698 39.000 -0.051 0.000 1.001 93 F HN 0.233 nan 8.300 nan 0.000 0.479 94 D N -0.146 120.299 120.400 0.075 0.000 2.144 94 D HA -0.134 3.837 4.640 -1.115 0.000 0.199 94 D C 2.213 178.483 176.300 -0.049 0.000 0.984 94 D CA 0.793 54.795 54.000 0.003 0.000 0.834 94 D CB -0.258 40.573 40.800 0.052 0.000 0.955 94 D HN 0.228 nan 8.370 nan 0.000 0.465 95 R N 0.512 120.994 120.500 -0.030 0.000 2.189 95 R HA 0.079 3.750 4.340 -1.115 0.000 0.223 95 R C 0.975 177.264 176.300 -0.018 0.000 1.092 95 R CA 0.037 56.141 56.100 0.008 0.000 0.989 95 R CB -0.491 29.857 30.300 0.081 0.000 0.876 95 R HN 0.306 nan 8.270 nan 0.000 0.457 96 I N 1.559 122.070 120.570 -0.098 0.000 2.529 96 I HA 0.035 3.536 4.170 -1.115 0.000 0.284 96 I C 0.676 176.693 176.117 -0.167 0.000 1.082 96 I CA -0.011 61.208 61.300 -0.136 0.000 1.406 96 I CB 0.557 38.428 38.000 -0.215 0.000 1.405 96 I HN -0.046 nan 8.210 nan 0.000 0.548 97 E N 7.831 127.957 120.200 -0.123 0.000 2.166 97 E HA 0.367 4.048 4.350 -1.115 0.000 0.275 97 E C -2.449 174.073 176.600 -0.130 0.000 0.941 97 E CA -2.179 54.154 56.400 -0.113 0.000 0.784 97 E CB 1.476 31.132 29.700 -0.073 0.000 1.115 97 E HN 0.233 nan 8.360 nan 0.000 0.399 98 P HA 0.050 nan 4.420 nan 0.000 0.267 98 P C -0.519 176.719 177.300 -0.105 0.000 1.209 98 P CA 0.674 63.697 63.100 -0.129 0.000 0.763 98 P CB 0.517 32.152 31.700 -0.108 0.000 0.816 99 D N 2.210 122.539 120.400 -0.117 0.000 2.792 99 D HA -0.159 3.812 4.640 -1.115 0.000 0.192 99 D C 0.553 176.792 176.300 -0.102 0.000 1.007 99 D CA 1.223 55.157 54.000 -0.109 0.000 1.020 99 D CB -1.006 39.743 40.800 -0.085 0.000 1.089 99 D HN 0.189 nan 8.370 nan 0.000 0.438 100 I N -1.506 119.005 120.570 -0.098 0.000 3.673 100 I HA 0.435 3.936 4.170 -1.115 0.000 0.281 100 I C 2.060 178.128 176.117 -0.083 0.000 1.182 100 I CA 1.456 62.707 61.300 -0.081 0.000 1.391 100 I CB -0.464 37.498 38.000 -0.063 0.000 1.383 100 I HN 0.351 nan 8.210 nan 0.000 0.456 101 G N 3.059 111.805 108.800 -0.090 0.000 2.484 101 G HA2 -0.200 3.091 3.960 -1.115 0.000 0.225 101 G HA3 -0.200 3.091 3.960 -1.115 0.000 0.225 101 G C -0.190 174.685 174.900 -0.042 0.000 1.250 101 G CA 0.115 45.169 45.100 -0.077 0.000 0.926 101 G HN 0.386 nan 8.290 nan 0.000 0.581 102 M N -1.360 118.232 119.600 -0.012 0.000 2.658 102 M HA 0.740 4.551 4.480 -1.115 0.000 0.295 102 M C -3.027 173.277 176.300 0.007 0.000 1.248 102 M CA -2.050 53.257 55.300 0.011 0.000 0.843 102 M CB 1.897 34.535 32.600 0.063 0.000 1.749 102 M HN 0.338 nan 8.290 nan 0.000 0.464 103 P HA 0.052 nan 4.420 nan 0.000 0.264 103 P C 0.054 177.357 177.300 0.005 0.000 1.193 103 P CA 0.276 63.372 63.100 -0.007 0.000 0.763 103 P CB 0.546 32.232 31.700 -0.024 0.000 0.810 104 E N 4.920 125.140 120.200 0.034 0.000 2.114 104 E HA -0.230 3.450 4.350 -1.115 0.000 0.199 104 E C -0.820 175.817 176.600 0.062 0.000 1.008 104 E CA 1.841 58.301 56.400 0.101 0.000 0.810 104 E CB -1.038 28.750 29.700 0.146 0.000 0.739 104 E HN 0.421 nan 8.360 nan 0.000 0.456 105 P HA -0.112 nan 4.420 nan 0.000 0.217 105 P C 0.512 177.704 177.300 -0.180 0.000 1.150 105 P CA 1.496 64.527 63.100 -0.114 0.000 0.832 105 P CB 0.010 31.647 31.700 -0.106 0.000 0.787 106 D N -0.664 119.631 120.400 -0.174 0.000 2.097 106 D HA -0.124 3.847 4.640 -1.115 0.000 0.195 106 D C 2.034 178.147 176.300 -0.311 0.000 0.989 106 D CA 1.626 55.431 54.000 -0.325 0.000 0.827 106 D CB -0.893 39.768 40.800 -0.232 0.000 0.966 106 D HN 0.033 nan 8.370 nan 0.000 0.456 107 A N 0.422 123.230 122.820 -0.021 0.000 1.930 107 A HA -0.205 3.445 4.320 -1.115 0.000 0.217 107 A C 2.099 179.810 177.584 0.213 0.000 1.175 107 A CA 1.442 53.589 52.037 0.183 0.000 0.627 107 A CB -0.548 18.568 19.000 0.194 0.000 0.815 107 A HN 0.204 nan 8.150 nan 0.000 0.443 108 Q N -0.456 119.369 119.800 0.042 0.000 2.046 108 Q HA -0.214 3.457 4.340 -1.115 0.000 0.200 108 Q C 2.404 178.141 176.000 -0.439 0.000 0.975 108 Q CA 1.708 57.349 55.803 -0.270 0.000 0.836 108 Q CB -0.183 28.174 28.738 -0.634 0.000 0.896 108 Q HN 0.717 nan 8.270 nan 0.000 0.428 109 R N -0.590 119.679 120.500 -0.385 0.000 2.083 109 R HA -0.168 3.503 4.340 -1.115 0.000 0.237 109 R C 2.072 178.358 176.300 -0.025 0.000 1.137 109 R CA 1.614 57.529 56.100 -0.308 0.000 0.951 109 R CB -0.342 29.760 30.300 -0.330 0.000 0.851 109 R HN 0.193 nan 8.270 nan 0.000 0.434 110 F N 0.257 120.214 119.950 0.011 0.000 2.126 110 F HA -0.151 3.708 4.527 -1.114 0.000 0.299 110 F C 2.133 178.019 175.800 0.143 0.000 1.096 110 F CA 0.910 58.954 58.000 0.072 0.000 1.255 110 F CB -1.078 37.971 39.000 0.082 0.000 0.997 110 F HN 0.039 nan 8.300 nan 0.000 0.479 111 F N -0.019 120.083 119.950 0.253 0.000 2.293 111 F HA -0.172 3.687 4.527 -1.114 0.000 0.300 111 F C 2.626 178.620 175.800 0.324 0.000 1.086 111 F CA 1.583 59.743 58.000 0.267 0.000 1.375 111 F CB -0.615 38.588 39.000 0.339 0.000 1.045 111 F HN 0.090 nan 8.300 nan 0.000 0.516 112 H N -0.868 118.262 119.070 0.101 0.000 2.326 112 H HA -0.143 3.743 4.556 -1.116 0.000 0.301 112 H C 2.106 177.455 175.328 0.035 0.000 1.081 112 H CA 1.267 57.316 56.048 0.002 0.000 1.334 112 H CB -0.063 29.630 29.762 -0.116 0.000 1.385 112 H HN 0.362 nan 8.280 nan 0.000 0.504 113 Q N 0.292 120.211 119.800 0.198 0.000 2.167 113 Q HA -0.129 3.542 4.340 -1.115 0.000 0.202 113 Q C 2.287 178.336 176.000 0.082 0.000 0.970 113 Q CA 0.850 56.742 55.803 0.149 0.000 0.855 113 Q CB 0.041 28.881 28.738 0.169 0.000 0.911 113 Q HN 0.290 nan 8.270 nan 0.000 0.438 114 L N -0.141 121.099 121.223 0.028 0.000 2.056 114 L HA -0.131 3.539 4.340 -1.115 0.000 0.207 114 L C 2.017 178.808 176.870 -0.131 0.000 1.078 114 L CA 1.536 56.337 54.840 -0.066 0.000 0.749 114 L CB -0.236 41.765 42.059 -0.097 0.000 0.901 114 L HN 0.198 nan 8.230 nan 0.000 0.433 115 M N -0.414 119.082 119.600 -0.174 0.000 2.117 115 M HA -0.121 3.690 4.480 -1.115 0.000 0.262 115 M C 2.418 178.678 176.300 -0.067 0.000 1.065 115 M CA 1.713 56.922 55.300 -0.152 0.000 1.114 115 M CB -1.712 30.831 32.600 -0.095 0.000 1.361 115 M HN 0.442 nan 8.290 nan 0.000 0.408 116 A N 0.233 123.055 122.820 0.005 0.000 1.851 116 A HA -0.084 3.566 4.320 -1.115 0.000 0.216 116 A C 2.434 179.934 177.584 -0.140 0.000 1.195 116 A CA 2.282 54.342 52.037 0.039 0.000 0.622 116 A CB -1.599 17.513 19.000 0.188 0.000 0.831 116 A HN 0.497 nan 8.150 nan 0.000 0.444 117 G N -0.904 107.824 108.800 -0.120 0.000 2.440 117 G HA2 -0.131 3.160 3.960 -1.115 0.000 0.218 117 G HA3 -0.131 3.160 3.960 -1.115 0.000 0.218 117 G C 1.511 176.335 174.900 -0.126 0.000 1.154 117 G CA 1.370 46.348 45.100 -0.203 0.000 0.767 117 G HN 0.357 nan 8.290 nan 0.000 0.552 118 V N 0.254 120.078 119.914 -0.150 0.000 2.379 118 V HA -0.120 3.331 4.120 -1.115 0.000 0.245 118 V C 3.000 178.883 176.094 -0.352 0.000 1.044 118 V CA 1.164 63.303 62.300 -0.269 0.000 1.036 118 V CB -0.125 31.511 31.823 -0.313 0.000 0.664 118 V HN 0.236 nan 8.190 nan 0.000 0.453 119 V N -0.367 119.436 119.914 -0.184 0.000 2.282 119 V HA -0.345 3.105 4.120 -1.115 0.000 0.249 119 V C 2.222 178.322 176.094 0.011 0.000 1.057 119 V CA 2.794 65.061 62.300 -0.055 0.000 1.032 119 V CB -0.783 31.040 31.823 -0.000 0.000 0.645 119 V HN 0.711 nan 8.190 nan 0.000 0.447 120 Y N 0.503 120.702 120.300 -0.169 0.000 2.070 120 Y HA -0.248 3.631 4.550 -1.118 0.000 0.280 120 Y C 2.264 178.153 175.900 -0.018 0.000 1.148 120 Y CA 1.865 59.880 58.100 -0.142 0.000 1.125 120 Y CB -0.521 37.689 38.460 -0.417 0.000 0.975 120 Y HN 0.135 nan 8.280 nan 0.000 0.492 121 L N -0.307 120.849 121.223 -0.113 0.000 1.997 121 L HA -0.372 3.299 4.340 -1.115 0.000 0.216 121 L C 2.561 179.509 176.870 0.131 0.000 1.074 121 L CA 2.203 57.016 54.840 -0.045 0.000 0.763 121 L CB -1.122 41.042 42.059 0.175 0.000 0.890 121 L HN 0.438 nan 8.230 nan 0.000 0.434 122 H N -1.036 118.108 119.070 0.123 0.000 2.387 122 H HA -0.141 3.746 4.556 -1.115 0.000 0.299 122 H C 2.203 177.620 175.328 0.148 0.000 1.099 122 H CA 0.592 56.814 56.048 0.290 0.000 1.315 122 H CB -0.079 29.811 29.762 0.214 0.000 1.380 122 H HN 0.451 nan 8.280 nan 0.000 0.513 123 G N 0.997 109.867 108.800 0.117 0.000 2.572 123 G HA2 -0.091 3.200 3.960 -1.115 0.000 0.216 123 G HA3 -0.091 3.200 3.960 -1.115 0.000 0.216 123 G C 1.360 176.195 174.900 -0.108 0.000 1.133 123 G CA 0.491 45.593 45.100 0.004 0.000 0.791 123 G HN 0.526 nan 8.290 nan 0.000 0.538 124 I N -2.918 117.535 120.570 -0.196 0.000 3.874 124 I HA 0.537 4.038 4.170 -1.115 0.000 0.331 124 I C 1.219 177.225 176.117 -0.184 0.000 1.489 124 I CA 0.041 61.211 61.300 -0.217 0.000 1.187 124 I CB 0.033 37.843 38.000 -0.316 0.000 1.150 124 I HN 0.061 nan 8.210 nan 0.000 0.412 125 G N 2.212 110.870 108.800 -0.237 0.000 2.179 125 G HA2 -0.248 3.042 3.960 -1.115 0.000 0.257 125 G HA3 -0.248 3.042 3.960 -1.115 0.000 0.257 125 G C 0.015 174.744 174.900 -0.285 0.000 1.010 125 G CA 0.427 45.187 45.100 -0.567 0.000 0.736 125 G HN 0.565 nan 8.290 nan 0.000 0.513 126 I N 0.612 121.287 120.570 0.176 0.000 2.404 126 I HA 0.474 3.975 4.170 -1.115 0.000 0.293 126 I C 0.291 176.767 176.117 0.599 0.000 0.992 126 I CA -0.558 60.952 61.300 0.351 0.000 1.149 126 I CB 2.092 40.199 38.000 0.177 0.000 1.315 126 I HN 0.118 nan 8.210 nan 0.000 0.446 127 T N 3.847 118.701 114.554 0.499 0.000 2.797 127 T HA 0.210 3.891 4.350 -1.115 0.000 0.279 127 T C 0.921 175.786 174.700 0.274 0.000 0.991 127 T CA -0.330 61.969 62.100 0.330 0.000 0.979 127 T CB 0.883 69.798 68.868 0.078 0.000 0.943 127 T HN 0.624 nan 8.240 nan 0.000 0.444 128 H N 4.778 123.940 119.070 0.154 0.000 2.326 128 H HA 0.002 3.888 4.556 -1.117 0.000 0.301 128 H C 1.236 176.562 175.328 -0.004 0.000 1.081 128 H CA 2.157 58.216 56.048 0.019 0.000 1.334 128 H CB 0.204 29.892 29.762 -0.122 0.000 1.385 128 H HN 0.852 nan 8.280 nan 0.000 0.504 129 R N -0.887 119.696 120.500 0.138 0.000 3.840 129 R HA -0.163 3.508 4.340 -1.115 0.000 0.464 129 R C -0.387 175.964 176.300 0.085 0.000 0.986 129 R CA 1.138 57.288 56.100 0.084 0.000 1.305 129 R CB -1.531 28.787 30.300 0.030 0.000 1.950 129 R HN 0.320 nan 8.270 nan 0.000 0.526 130 D N 0.378 120.903 120.400 0.208 0.000 2.865 130 D HA 0.280 4.251 4.640 -1.115 0.000 0.347 130 D C -0.218 176.150 176.300 0.114 0.000 1.498 130 D CA -0.264 53.820 54.000 0.141 0.000 0.787 130 D CB 0.352 41.166 40.800 0.023 0.000 1.190 130 D HN 0.166 nan 8.370 nan 0.000 0.445 131 I N 2.082 122.680 120.570 0.048 0.000 2.683 131 I HA 0.061 3.562 4.170 -1.115 0.000 0.286 131 I C 0.525 176.458 176.117 -0.307 0.000 1.175 131 I CA 0.666 61.858 61.300 -0.179 0.000 1.429 131 I CB 0.214 38.145 38.000 -0.114 0.000 1.371 131 I HN 0.063 nan 8.210 nan 0.000 0.569 132 K N 4.978 125.129 120.400 -0.416 0.000 2.703 132 K HA 0.322 3.973 4.320 -1.115 0.000 0.285 132 K C -2.957 173.427 176.600 -0.361 0.000 1.014 132 K CA -1.320 54.548 56.287 -0.697 0.000 0.858 132 K CB 1.075 32.907 32.500 -1.113 0.000 1.467 132 K HN -0.060 nan 8.250 nan 0.000 0.383 133 P HA -0.140 nan 4.420 nan 0.000 0.221 133 P C 0.150 177.421 177.300 -0.049 0.000 1.145 133 P CA 1.242 64.325 63.100 -0.029 0.000 0.795 133 P CB 0.148 31.968 31.700 0.199 0.000 0.775 134 E N -1.234 118.872 120.200 -0.157 0.000 2.347 134 E HA -0.057 3.624 4.350 -1.115 0.000 0.196 134 E C 0.888 177.392 176.600 -0.160 0.000 1.008 134 E CA 0.688 56.967 56.400 -0.201 0.000 0.852 134 E CB -0.463 29.047 29.700 -0.317 0.000 0.783 134 E HN 0.214 nan 8.360 nan 0.000 0.505 135 N N -0.110 118.481 118.700 -0.182 0.000 2.235 135 N HA 0.172 4.243 4.740 -1.115 0.000 0.231 135 N C -0.964 174.419 175.510 -0.213 0.000 1.177 135 N CA 0.063 53.005 53.050 -0.180 0.000 0.874 135 N CB 0.772 39.145 38.487 -0.189 0.000 1.097 135 N HN 0.061 nan 8.380 nan 0.000 0.518 136 L N 1.379 122.493 121.223 -0.181 0.000 2.318 136 L HA 0.484 4.155 4.340 -1.115 0.000 0.277 136 L C -0.306 176.470 176.870 -0.156 0.000 1.008 136 L CA -0.372 54.361 54.840 -0.178 0.000 0.846 136 L CB 1.497 43.441 42.059 -0.191 0.000 1.220 136 L HN -0.220 nan 8.230 nan 0.000 0.423 137 L N 3.932 125.079 121.223 -0.125 0.000 2.375 137 L HA 0.588 4.259 4.340 -1.115 0.000 0.268 137 L C -0.416 176.384 176.870 -0.117 0.000 1.058 137 L CA -0.715 54.057 54.840 -0.113 0.000 0.803 137 L CB 1.695 43.701 42.059 -0.088 0.000 1.212 137 L HN 0.446 nan 8.230 nan 0.000 0.451 138 L N 1.270 122.425 121.223 -0.113 0.000 2.341 138 L HA 0.362 4.033 4.340 -1.115 0.000 0.278 138 L C -0.478 176.349 176.870 -0.073 0.000 1.005 138 L CA -0.922 53.872 54.840 -0.076 0.000 0.818 138 L CB 1.774 43.798 42.059 -0.059 0.000 1.259 138 L HN 0.615 nan 8.230 nan 0.000 0.418 139 D N 1.659 122.038 120.400 -0.035 0.000 2.440 139 D HA 0.014 3.985 4.640 -1.115 0.000 0.269 139 D C 1.031 177.325 176.300 -0.010 0.000 1.249 139 D CA -0.403 53.574 54.000 -0.038 0.000 1.055 139 D CB 0.491 41.289 40.800 -0.002 0.000 1.104 139 D HN 0.588 nan 8.370 nan 0.000 0.561 140 E N 0.553 120.757 120.200 0.008 0.000 2.110 140 E HA -0.262 3.419 4.350 -1.115 0.000 0.193 140 E C 1.641 178.261 176.600 0.034 0.000 0.988 140 E CA 1.090 57.507 56.400 0.027 0.000 0.804 140 E CB -0.470 29.257 29.700 0.044 0.000 0.745 140 E HN 0.524 nan 8.360 nan 0.000 0.458 141 R N 0.397 120.919 120.500 0.036 0.000 2.323 141 R HA -0.012 3.659 4.340 -1.115 0.000 0.198 141 R C -0.079 176.254 176.300 0.056 0.000 0.988 141 R CA 0.677 56.800 56.100 0.038 0.000 1.041 141 R CB 0.035 30.354 30.300 0.032 0.000 0.926 141 R HN 0.086 nan 8.270 nan 0.000 0.476 142 D N -0.691 119.752 120.400 0.071 0.000 3.099 142 D HA -0.141 3.830 4.640 -1.115 0.000 0.213 142 D C -0.989 175.425 176.300 0.190 0.000 1.121 142 D CA 0.621 54.702 54.000 0.135 0.000 0.951 142 D CB -1.074 39.823 40.800 0.161 0.000 1.102 142 D HN 0.179 nan 8.370 nan 0.000 0.423 143 N N 0.754 119.521 118.700 0.112 0.000 2.513 143 N HA 0.207 4.278 4.740 -1.115 0.000 0.268 143 N C 0.346 175.906 175.510 0.084 0.000 1.180 143 N CA -0.158 52.959 53.050 0.112 0.000 0.948 143 N CB 0.840 39.365 38.487 0.063 0.000 1.083 143 N HN 0.371 nan 8.380 nan 0.000 0.455 144 L N 2.387 123.670 121.223 0.099 0.000 2.380 144 L HA 0.211 3.882 4.340 -1.115 0.000 0.273 144 L C -0.422 176.458 176.870 0.017 0.000 1.138 144 L CA -0.114 54.733 54.840 0.012 0.000 0.832 144 L CB 0.327 42.397 42.059 0.020 0.000 1.124 144 L HN 0.224 nan 8.230 nan 0.000 0.454 145 K N 7.037 127.427 120.400 -0.017 0.000 2.507 145 K HA 0.430 4.081 4.320 -1.115 0.000 0.252 145 K C -0.744 175.848 176.600 -0.015 0.000 0.943 145 K CA -0.477 55.819 56.287 0.015 0.000 0.808 145 K CB 1.977 34.489 32.500 0.021 0.000 1.142 145 K HN 0.604 nan 8.250 nan 0.000 0.426 146 I N 1.701 122.277 120.570 0.009 0.000 2.598 146 I HA -0.026 3.475 4.170 -1.115 0.000 0.284 146 I C 0.823 176.938 176.117 -0.004 0.000 1.140 146 I CA 0.405 61.658 61.300 -0.079 0.000 1.420 146 I CB 0.559 38.522 38.000 -0.061 0.000 1.387 146 I HN 0.457 nan 8.210 nan 0.000 0.553 147 S N 5.284 120.896 115.700 -0.145 0.000 2.542 147 S HA 0.387 4.188 4.470 -1.115 0.000 0.293 147 S C -0.782 173.784 174.600 -0.057 0.000 1.089 147 S CA -0.488 57.696 58.200 -0.026 0.000 0.961 147 S CB 1.346 64.530 63.200 -0.027 0.000 1.062 147 S HN 0.773 nan 8.310 nan 0.000 0.483 148 D N 1.392 121.809 120.400 0.029 0.000 4.847 148 D HA -0.168 3.803 4.640 -1.115 0.000 0.237 148 D C -0.935 175.215 176.300 -0.250 0.000 1.164 148 D CA 0.532 54.527 54.000 -0.009 0.000 1.196 148 D CB -1.038 39.743 40.800 -0.030 0.000 0.717 148 D HN 0.501 nan 8.370 nan 0.000 0.348 149 F N 1.366 121.286 119.950 -0.050 0.000 2.750 149 F HA 0.366 4.224 4.527 -1.116 0.000 0.297 149 F C 2.132 177.837 175.800 -0.159 0.000 1.138 149 F CA 0.111 58.024 58.000 -0.145 0.000 1.346 149 F CB 0.751 39.707 39.000 -0.073 0.000 0.965 149 F HN 0.390 nan 8.300 nan 0.000 0.514 150 G N 0.004 108.769 108.800 -0.059 0.000 2.471 150 G HA2 -0.136 3.155 3.960 -1.115 0.000 0.219 150 G HA3 -0.136 3.155 3.960 -1.115 0.000 0.219 150 G C 1.376 176.223 174.900 -0.089 0.000 1.125 150 G CA 0.610 45.673 45.100 -0.063 0.000 0.775 150 G HN 0.415 nan 8.290 nan 0.000 0.548 151 L N 0.279 121.407 121.223 -0.159 0.000 2.693 151 L HA 0.413 4.084 4.340 -1.115 0.000 0.235 151 L C 1.493 178.294 176.870 -0.115 0.000 1.127 151 L CA -0.490 54.270 54.840 -0.134 0.000 0.914 151 L CB 0.278 42.247 42.059 -0.151 0.000 1.193 151 L HN 0.178 nan 8.230 nan 0.000 0.502 152 A N -0.081 122.677 122.820 -0.104 0.000 2.366 152 A HA 0.537 4.187 4.320 -1.115 0.000 0.249 152 A C 0.163 177.776 177.584 0.050 0.000 1.084 152 A CA 0.378 52.420 52.037 0.009 0.000 0.794 152 A CB 0.793 19.915 19.000 0.203 0.000 1.034 152 A HN 0.108 nan 8.150 nan 0.000 0.491 153 T N -0.532 114.080 114.554 0.097 0.000 2.739 153 T HA 0.449 4.130 4.350 -1.115 0.000 0.303 153 T C -1.252 173.531 174.700 0.139 0.000 1.389 153 T CA -0.382 61.766 62.100 0.080 0.000 1.001 153 T CB 1.027 69.921 68.868 0.044 0.000 1.436 153 T HN 0.687 nan 8.240 nan 0.000 0.500 154 V N 3.981 123.943 119.914 0.080 0.000 2.461 154 V HA 0.383 3.834 4.120 -1.115 0.000 0.275 154 V C 0.511 176.671 176.094 0.110 0.000 1.047 154 V CA 0.014 62.353 62.300 0.066 0.000 0.955 154 V CB 0.513 32.330 31.823 -0.010 0.000 0.988 154 V HN 0.834 nan 8.190 nan 0.000 0.471 155 F N 2.798 122.758 119.950 0.017 0.000 2.746 155 F HA 0.562 4.419 4.527 -1.117 0.000 0.320 155 F C 0.483 176.291 175.800 0.013 0.000 1.097 155 F CA -0.564 57.434 58.000 -0.004 0.000 1.195 155 F CB 0.291 39.284 39.000 -0.012 0.000 1.056 155 F HN 0.324 nan 8.300 nan 0.000 0.562 156 R N 0.856 120.986 120.500 -0.616 0.000 2.510 156 R HA 0.391 4.062 4.340 -1.115 0.000 0.287 156 R C -2.527 173.683 176.300 -0.152 0.000 1.084 156 R CA -0.597 55.258 56.100 -0.408 0.000 0.934 156 R CB 1.823 31.760 30.300 -0.605 0.000 1.201 156 R HN 0.265 nan 8.270 nan 0.000 0.431 157 Y N 4.297 124.487 120.300 -0.184 0.000 2.433 157 Y HA 0.218 4.098 4.550 -1.117 0.000 0.337 157 Y C -0.452 175.392 175.900 -0.093 0.000 1.026 157 Y CA -0.619 57.404 58.100 -0.129 0.000 1.037 157 Y CB 1.514 39.913 38.460 -0.102 0.000 1.245 157 Y HN 0.830 nan 8.280 nan 0.000 0.443 158 N N 4.148 122.611 118.700 -0.394 0.000 2.747 158 N HA -0.268 3.803 4.740 -1.115 0.000 0.249 158 N C -0.371 175.066 175.510 -0.121 0.000 1.107 158 N CA 1.466 54.371 53.050 -0.242 0.000 0.707 158 N CB -1.186 37.235 38.487 -0.109 0.000 1.054 158 N HN 0.827 nan 8.380 nan 0.000 0.555 159 N N -2.280 116.344 118.700 -0.127 0.000 2.878 159 N HA -0.220 3.851 4.740 -1.115 0.000 0.247 159 N C -0.165 175.317 175.510 -0.047 0.000 1.021 159 N CA 1.253 54.253 53.050 -0.082 0.000 0.873 159 N CB -0.565 37.883 38.487 -0.065 0.000 1.128 159 N HN 0.562 nan 8.380 nan 0.000 0.571 160 R N 1.570 122.049 120.500 -0.036 0.000 2.437 160 R HA 0.374 4.045 4.340 -1.115 0.000 0.310 160 R C -0.528 175.767 176.300 -0.009 0.000 0.955 160 R CA -0.433 55.663 56.100 -0.007 0.000 0.851 160 R CB 0.973 31.280 30.300 0.012 0.000 1.161 160 R HN 0.158 nan 8.270 nan 0.000 0.446 161 E N 3.784 123.993 120.200 0.015 0.000 2.227 161 E HA 0.252 3.933 4.350 -1.115 0.000 0.282 161 E C -0.767 175.856 176.600 0.038 0.000 1.015 161 E CA -0.592 55.836 56.400 0.047 0.000 0.823 161 E CB 0.716 30.497 29.700 0.136 0.000 1.081 161 E HN 0.471 nan 8.360 nan 0.000 0.396 162 R N 4.388 124.911 120.500 0.040 0.000 2.343 162 R HA 0.372 4.043 4.340 -1.115 0.000 0.320 162 R C -0.172 176.106 176.300 -0.035 0.000 0.956 162 R CA -0.699 55.396 56.100 -0.009 0.000 0.836 162 R CB 1.116 31.406 30.300 -0.017 0.000 1.151 162 R HN 0.440 nan 8.270 nan 0.000 0.450 163 L N 3.971 125.110 121.223 -0.141 0.000 2.467 163 L HA 0.163 3.834 4.340 -1.115 0.000 0.270 163 L C 0.072 176.745 176.870 -0.328 0.000 1.205 163 L CA -0.118 54.555 54.840 -0.277 0.000 0.828 163 L CB 0.209 42.057 42.059 -0.353 0.000 1.101 163 L HN 0.420 nan 8.230 nan 0.000 0.479 164 L N 2.354 123.244 121.223 -0.555 0.000 2.282 164 L HA 0.242 3.912 4.340 -1.115 0.000 0.288 164 L C 0.541 176.775 176.870 -1.059 0.000 1.033 164 L CA -0.443 54.009 54.840 -0.647 0.000 0.807 164 L CB 1.183 42.949 42.059 -0.490 0.000 1.209 164 L HN 0.638 nan 8.230 nan 0.000 0.423 165 N N 1.257 119.657 118.700 -0.500 0.000 2.454 165 N HA 0.007 4.078 4.740 -1.115 0.000 0.177 165 N C 0.032 175.515 175.510 -0.045 0.000 1.049 165 N CA -0.042 52.829 53.050 -0.298 0.000 0.887 165 N CB 0.174 38.563 38.487 -0.163 0.000 1.095 165 N HN 0.392 nan 8.380 nan 0.000 0.446 166 K N 0.452 120.836 120.400 -0.027 0.000 2.382 166 K HA 0.147 3.798 4.320 -1.115 0.000 0.275 166 K C -0.330 176.370 176.600 0.168 0.000 1.009 166 K CA 0.143 56.463 56.287 0.054 0.000 0.970 166 K CB 0.844 33.353 32.500 0.015 0.000 0.934 166 K HN 0.143 nan 8.250 nan 0.000 0.479 167 M N 3.272 122.943 119.600 0.119 0.000 2.209 167 M HA 0.240 4.051 4.480 -1.115 0.000 0.355 167 M C -0.286 176.045 176.300 0.051 0.000 1.171 167 M CA -0.447 54.911 55.300 0.097 0.000 1.069 167 M CB 0.632 33.255 32.600 0.038 0.000 1.622 167 M HN 0.891 nan 8.290 nan 0.000 0.459 168 C N 0.777 120.102 119.300 0.042 0.000 3.272 168 C HA 1.010 4.801 4.460 -1.115 0.000 0.363 168 C C 0.238 175.237 174.990 0.015 0.000 1.514 168 C CA 0.058 59.087 59.018 0.019 0.000 1.185 168 C CB 0.858 28.607 27.740 0.015 0.000 1.716 168 C HN 1.173 nan 8.230 nan 0.000 0.440 169 G N 0.297 109.104 108.800 0.012 0.000 2.512 169 G HA2 0.338 3.629 3.960 -1.115 0.000 0.210 169 G HA3 0.338 3.629 3.960 -1.115 0.000 0.210 169 G C -0.651 174.274 174.900 0.041 0.000 1.295 169 G CA -0.014 45.103 45.100 0.028 0.000 0.934 169 G HN 1.807 nan 8.290 nan 0.000 0.554 170 T N 1.285 115.895 114.554 0.094 0.000 2.812 170 T HA 0.565 4.246 4.350 -1.115 0.000 0.282 170 T C 1.840 176.647 174.700 0.177 0.000 0.990 170 T CA -0.133 62.051 62.100 0.139 0.000 0.960 170 T CB 1.659 70.646 68.868 0.198 0.000 0.948 170 T HN 0.622 nan 8.240 nan 0.000 0.438 171 L N 3.254 124.540 121.223 0.106 0.000 1.991 171 L HA -0.137 3.534 4.340 -1.115 0.000 0.221 171 L C -0.591 176.351 176.870 0.120 0.000 1.079 171 L CA 1.950 56.837 54.840 0.077 0.000 0.778 171 L CB -1.400 40.685 42.059 0.044 0.000 0.893 171 L HN 0.479 nan 8.230 nan 0.000 0.437 172 P HA -0.194 nan 4.420 nan 0.000 0.217 172 P C 0.942 178.194 177.300 -0.080 0.000 1.148 172 P CA 1.625 64.695 63.100 -0.050 0.000 0.828 172 P CB -0.071 31.436 31.700 -0.322 0.000 0.783 173 Y N -2.289 118.110 120.300 0.165 0.000 2.482 173 Y HA 0.142 4.024 4.550 -1.113 0.000 0.270 173 Y C 1.322 177.411 175.900 0.316 0.000 1.152 173 Y CA -0.342 57.892 58.100 0.224 0.000 1.292 173 Y CB -0.397 38.140 38.460 0.128 0.000 1.070 173 Y HN -0.237 nan 8.280 nan 0.000 0.528 174 V N 1.353 121.442 119.914 0.292 0.000 2.715 174 V HA 0.477 3.928 4.120 -1.115 0.000 0.299 174 V C 0.469 176.396 176.094 -0.278 0.000 1.054 174 V CA -0.842 61.491 62.300 0.054 0.000 1.077 174 V CB 0.557 32.353 31.823 -0.045 0.000 0.972 174 V HN 0.255 nan 8.190 nan 0.000 0.484 175 A N 7.517 130.006 122.820 -0.551 0.000 2.366 175 A HA 0.539 4.190 4.320 -1.115 0.000 0.249 175 A C -1.551 175.470 177.584 -0.939 0.000 1.084 175 A CA -0.936 50.402 52.037 -1.165 0.000 0.794 175 A CB 0.026 18.632 19.000 -0.658 0.000 1.034 175 A HN 0.768 nan 8.150 nan 0.000 0.491 176 P HA -0.162 nan 4.420 nan 0.000 0.216 176 P C 1.303 178.325 177.300 -0.464 0.000 1.153 176 P CA 1.510 64.187 63.100 -0.705 0.000 0.848 176 P CB 0.011 31.343 31.700 -0.613 0.000 0.787 177 E N 0.715 120.668 120.200 -0.411 0.000 2.118 177 E HA -0.200 3.481 4.350 -1.115 0.000 0.195 177 E C 2.068 178.423 176.600 -0.408 0.000 0.992 177 E CA 1.103 57.330 56.400 -0.289 0.000 0.804 177 E CB -1.508 28.091 29.700 -0.168 0.000 0.741 177 E HN 0.265 nan 8.360 nan 0.000 0.458 178 L N 0.448 121.259 121.223 -0.686 0.000 2.191 178 L HA -0.097 3.574 4.340 -1.115 0.000 0.212 178 L C 2.353 178.978 176.870 -0.408 0.000 1.103 178 L CA 0.967 55.264 54.840 -0.904 0.000 0.769 178 L CB -0.030 41.470 42.059 -0.932 0.000 0.908 178 L HN 0.086 nan 8.230 nan 0.000 0.438 179 L N -1.159 119.873 121.223 -0.320 0.000 2.477 179 L HA 0.008 3.679 4.340 -1.115 0.000 0.220 179 L C 1.934 178.720 176.870 -0.140 0.000 1.106 179 L CA 0.497 55.217 54.840 -0.201 0.000 0.851 179 L CB -0.132 41.799 42.059 -0.213 0.000 0.994 179 L HN 0.125 nan 8.230 nan 0.000 0.462 180 K N -0.338 119.975 120.400 -0.146 0.000 2.374 180 K HA 0.258 3.909 4.320 -1.115 0.000 0.202 180 K C 0.143 176.722 176.600 -0.035 0.000 1.040 180 K CA -0.046 56.189 56.287 -0.086 0.000 1.085 180 K CB 0.973 33.416 32.500 -0.096 0.000 0.873 180 K HN 0.106 nan 8.250 nan 0.000 0.539 181 R N 0.265 120.763 120.500 -0.004 0.000 2.744 181 R HA 0.322 3.993 4.340 -1.115 0.000 0.279 181 R C 0.566 176.948 176.300 0.137 0.000 0.977 181 R CA -0.530 55.616 56.100 0.076 0.000 0.906 181 R CB 1.815 32.189 30.300 0.124 0.000 1.197 181 R HN -0.078 nan 8.270 nan 0.000 0.463 182 R N 1.024 121.574 120.500 0.082 0.000 2.073 182 R HA -0.068 3.603 4.340 -1.115 0.000 0.234 182 R C -0.239 176.082 176.300 0.035 0.000 1.134 182 R CA 1.631 57.761 56.100 0.050 0.000 0.952 182 R CB 0.365 30.670 30.300 0.008 0.000 0.850 182 R HN 0.573 nan 8.270 nan 0.000 0.433 183 E N -1.395 118.813 120.200 0.013 0.000 2.393 183 E HA 0.354 4.035 4.350 -1.115 0.000 0.273 183 E C -1.434 175.140 176.600 -0.043 0.000 0.918 183 E CA -0.785 55.508 56.400 -0.178 0.000 0.773 183 E CB 2.133 31.705 29.700 -0.213 0.000 1.275 183 E HN 0.056 nan 8.360 nan 0.000 0.451 184 F N -2.332 117.552 119.950 -0.110 0.000 2.678 184 F HA 0.402 4.260 4.527 -1.116 0.000 0.308 184 F C -0.522 175.195 175.800 -0.138 0.000 1.118 184 F CA -1.242 56.701 58.000 -0.096 0.000 0.959 184 F CB 0.744 39.715 39.000 -0.049 0.000 1.305 184 F HN 0.300 nan 8.300 nan 0.000 0.443 185 H N 1.288 120.447 119.070 0.149 0.000 2.848 185 H HA 0.354 4.241 4.556 -1.115 0.000 0.341 185 H C 0.729 176.096 175.328 0.065 0.000 1.060 185 H CA 0.650 56.732 56.048 0.056 0.000 1.444 185 H CB 1.875 31.659 29.762 0.037 0.000 1.446 185 H HN 0.959 nan 8.280 nan 0.000 0.583 186 A N 3.687 126.500 122.820 -0.011 0.000 1.929 186 A HA -0.131 3.520 4.320 -1.115 0.000 0.216 186 A C 2.153 179.566 177.584 -0.285 0.000 1.176 186 A CA 1.223 53.149 52.037 -0.184 0.000 0.628 186 A CB -0.161 18.533 19.000 -0.510 0.000 0.816 186 A HN 0.794 nan 8.150 nan 0.000 0.444 187 E N -0.467 119.470 120.200 -0.438 0.000 2.028 187 E HA -0.120 3.561 4.350 -1.115 0.000 0.191 187 E C -0.607 175.971 176.600 -0.038 0.000 0.988 187 E CA 1.292 57.426 56.400 -0.443 0.000 0.799 187 E CB -0.820 28.584 29.700 -0.493 0.000 0.755 187 E HN 0.427 nan 8.360 nan 0.000 0.447 188 P HA -0.145 nan 4.420 nan 0.000 0.218 188 P C 1.349 178.757 177.300 0.180 0.000 1.148 188 P CA 0.969 64.145 63.100 0.126 0.000 0.822 188 P CB 0.072 31.844 31.700 0.120 0.000 0.784 189 V N 0.081 120.072 119.914 0.128 0.000 2.407 189 V HA -0.215 3.236 4.120 -1.115 0.000 0.248 189 V C 1.852 178.064 176.094 0.198 0.000 1.055 189 V CA 2.084 64.457 62.300 0.121 0.000 1.049 189 V CB -1.149 30.709 31.823 0.058 0.000 0.662 189 V HN 0.087 nan 8.190 nan 0.000 0.455 190 D N -0.401 120.113 120.400 0.188 0.000 2.234 190 D HA -0.061 3.910 4.640 -1.115 0.000 0.205 190 D C 2.092 178.525 176.300 0.221 0.000 0.962 190 D CA 0.715 54.843 54.000 0.214 0.000 0.855 190 D CB 0.039 41.008 40.800 0.281 0.000 0.951 190 D HN 0.271 nan 8.370 nan 0.000 0.500 191 V N 0.445 120.507 119.914 0.247 0.000 2.323 191 V HA -0.163 3.288 4.120 -1.115 0.000 0.244 191 V C 2.133 178.396 176.094 0.282 0.000 1.041 191 V CA 1.082 63.526 62.300 0.240 0.000 1.025 191 V CB -0.354 31.603 31.823 0.222 0.000 0.656 191 V HN 0.401 nan 8.190 nan 0.000 0.451 192 W N 1.686 123.074 121.300 0.146 0.000 2.315 192 W HA -0.296 3.694 4.660 -1.116 0.000 0.323 192 W C 2.872 179.496 176.519 0.176 0.000 1.233 192 W CA 3.020 60.461 57.345 0.159 0.000 1.267 192 W CB -0.781 28.759 29.460 0.134 0.000 1.160 192 W HN 0.507 nan 8.180 nan 0.000 0.474 193 S N 0.106 116.092 115.700 0.477 0.000 2.387 193 S HA -0.262 3.539 4.470 -1.115 0.000 0.230 193 S C 1.996 176.752 174.600 0.259 0.000 1.035 193 S CA 1.740 60.169 58.200 0.381 0.000 1.014 193 S CB -1.350 62.024 63.200 0.290 0.000 0.836 193 S HN 0.306 nan 8.310 nan 0.000 0.466 194 C N 1.834 121.266 119.300 0.219 0.000 2.440 194 C HA 0.161 3.952 4.460 -1.115 0.000 0.278 194 C C 3.108 178.288 174.990 0.316 0.000 1.295 194 C CA 0.270 59.435 59.018 0.246 0.000 1.738 194 C CB -1.915 25.950 27.740 0.209 0.000 1.987 194 C HN 0.781 nan 8.230 nan 0.000 0.492 195 G N 1.183 110.089 108.800 0.176 0.000 2.459 195 G HA2 -0.187 3.104 3.960 -1.115 0.000 0.217 195 G HA3 -0.187 3.104 3.960 -1.115 0.000 0.217 195 G C 1.387 176.225 174.900 -0.103 0.000 1.183 195 G CA 0.945 46.038 45.100 -0.012 0.000 0.776 195 G HN 0.387 nan 8.290 nan 0.000 0.552 196 I N 0.905 121.402 120.570 -0.123 0.000 2.194 196 I HA -0.147 3.354 4.170 -1.115 0.000 0.246 196 I C 2.954 179.074 176.117 0.004 0.000 1.093 196 I CA 0.855 62.068 61.300 -0.145 0.000 1.355 196 I CB -1.206 36.738 38.000 -0.093 0.000 1.046 196 I HN 0.038 nan 8.210 nan 0.000 0.413 197 V N 0.733 120.758 119.914 0.185 0.000 2.407 197 V HA -0.238 3.213 4.120 -1.115 0.000 0.248 197 V C 2.489 178.655 176.094 0.119 0.000 1.055 197 V CA 1.216 63.636 62.300 0.200 0.000 1.049 197 V CB -0.569 31.368 31.823 0.190 0.000 0.662 197 V HN 0.311 nan 8.190 nan 0.000 0.455 198 L N 0.180 121.458 121.223 0.091 0.000 2.046 198 L HA -0.128 3.543 4.340 -1.115 0.000 0.208 198 L C 2.450 179.236 176.870 -0.140 0.000 1.077 198 L CA 2.445 57.258 54.840 -0.045 0.000 0.747 198 L CB -1.186 40.705 42.059 -0.282 0.000 0.896 198 L HN 0.363 nan 8.230 nan 0.000 0.432 199 T N -0.074 114.375 114.554 -0.175 0.000 2.746 199 T HA -0.147 3.534 4.350 -1.115 0.000 0.267 199 T C 1.816 176.370 174.700 -0.244 0.000 1.039 199 T CA 1.401 63.351 62.100 -0.250 0.000 1.142 199 T CB -0.511 68.144 68.868 -0.354 0.000 0.866 199 T HN 0.501 nan 8.240 nan 0.000 0.444 200 A N 0.742 123.458 122.820 -0.173 0.000 2.067 200 A HA 0.214 3.865 4.320 -1.115 0.000 0.217 200 A C 2.241 179.767 177.584 -0.097 0.000 1.156 200 A CA 0.662 52.611 52.037 -0.146 0.000 0.683 200 A CB -0.513 18.448 19.000 -0.066 0.000 0.808 200 A HN 0.417 nan 8.150 nan 0.000 0.455 201 M N -0.891 118.680 119.600 -0.048 0.000 2.349 201 M HA 0.085 3.896 4.480 -1.115 0.000 0.266 201 M C 1.526 177.806 176.300 -0.034 0.000 1.076 201 M CA 1.079 56.379 55.300 -0.001 0.000 1.126 201 M CB -0.159 32.495 32.600 0.090 0.000 1.392 201 M HN 0.353 nan 8.290 nan 0.000 0.440 202 L N -1.308 119.861 121.223 -0.091 0.000 2.513 202 L HA 0.162 3.833 4.340 -1.115 0.000 0.222 202 L C 2.029 178.821 176.870 -0.131 0.000 1.096 202 L CA 0.173 54.947 54.840 -0.109 0.000 0.857 202 L CB -0.109 41.847 42.059 -0.171 0.000 1.026 202 L HN 0.185 nan 8.230 nan 0.000 0.469 203 A N -1.178 121.541 122.820 -0.168 0.000 2.340 203 A HA 0.435 4.086 4.320 -1.115 0.000 0.213 203 A C 1.601 179.071 177.584 -0.189 0.000 1.299 203 A CA 0.610 52.526 52.037 -0.202 0.000 0.994 203 A CB 0.338 19.154 19.000 -0.307 0.000 1.132 203 A HN 0.311 nan 8.150 nan 0.000 0.519 204 G N 0.480 109.176 108.800 -0.173 0.000 2.179 204 G HA2 -0.242 3.049 3.960 -1.115 0.000 0.257 204 G HA3 -0.242 3.049 3.960 -1.115 0.000 0.257 204 G C -0.102 174.685 174.900 -0.188 0.000 1.010 204 G CA 1.160 46.160 45.100 -0.167 0.000 0.736 204 G HN 1.373 nan 8.290 nan 0.000 0.513 205 E N -1.351 118.710 120.200 -0.232 0.000 2.407 205 E HA 0.688 4.369 4.350 -1.115 0.000 0.279 205 E C -0.696 175.697 176.600 -0.345 0.000 1.012 205 E CA -1.400 54.850 56.400 -0.251 0.000 0.800 205 E CB 0.918 30.471 29.700 -0.245 0.000 1.276 205 E HN 0.198 nan 8.360 nan 0.000 0.452 206 L N 2.328 123.343 121.223 -0.345 0.000 2.307 206 L HA 0.366 4.037 4.340 -1.115 0.000 0.282 206 L C -1.675 174.858 176.870 -0.562 0.000 1.051 206 L CA -1.921 52.630 54.840 -0.481 0.000 0.804 206 L CB 1.088 42.893 42.059 -0.423 0.000 1.197 206 L HN 0.607 nan 8.230 nan 0.000 0.431 207 P HA -0.086 nan 4.420 nan 0.000 0.216 207 P C -1.045 176.057 177.300 -0.331 0.000 1.153 207 P CA 1.054 63.661 63.100 -0.821 0.000 0.848 207 P CB 0.100 30.934 31.700 -1.443 0.000 0.787 208 W N -2.709 118.549 121.300 -0.071 0.000 3.167 208 W HA 0.454 4.445 4.660 -1.115 0.000 0.324 208 W C 0.464 176.956 176.519 -0.045 0.000 1.230 208 W CA -0.933 56.407 57.345 -0.008 0.000 1.184 208 W CB -0.344 29.173 29.460 0.096 0.000 1.414 208 W HN -0.315 nan 8.180 nan 0.000 0.551 209 D N 0.443 120.988 120.400 0.242 0.000 2.117 209 D HA -0.123 3.848 4.640 -1.115 0.000 0.197 209 D C 0.302 176.711 176.300 0.182 0.000 0.987 209 D CA 2.275 56.358 54.000 0.138 0.000 0.829 209 D CB 0.430 41.284 40.800 0.091 0.000 0.961 209 D HN 0.529 nan 8.370 nan 0.000 0.460 210 Q N -2.728 117.204 119.800 0.221 0.000 2.522 210 Q HA 0.399 4.070 4.340 -1.115 0.000 0.285 210 Q C -2.667 173.189 176.000 -0.241 0.000 0.982 210 Q CA -1.518 54.336 55.803 0.086 0.000 0.805 210 Q CB 1.736 30.457 28.738 -0.028 0.000 1.457 210 Q HN -0.255 nan 8.270 nan 0.000 0.394 211 P HA -0.058 nan 4.420 nan 0.000 0.237 211 P C -0.079 176.444 177.300 -1.295 0.000 1.178 211 P CA 0.706 62.975 63.100 -1.385 0.000 0.766 211 P CB 0.084 31.115 31.700 -1.115 0.000 0.876 212 S N -0.261 115.098 115.700 -0.568 0.000 2.568 212 S HA 0.006 3.807 4.470 -1.115 0.000 0.282 212 S C 0.931 175.474 174.600 -0.094 0.000 1.338 212 S CA -0.249 57.774 58.200 -0.295 0.000 1.045 212 S CB 0.492 63.594 63.200 -0.164 0.000 0.873 212 S HN -0.051 nan 8.310 nan 0.000 0.516 213 D N 1.710 122.123 120.400 0.022 0.000 2.218 213 D HA -0.088 3.883 4.640 -1.115 0.000 0.204 213 D C 2.004 178.344 176.300 0.066 0.000 0.976 213 D CA 1.456 55.524 54.000 0.114 0.000 0.853 213 D CB -0.550 40.292 40.800 0.070 0.000 0.939 213 D HN 0.623 nan 8.370 nan 0.000 0.481 214 S N -0.514 115.201 115.700 0.024 0.000 2.383 214 S HA -0.159 3.642 4.470 -1.115 0.000 0.229 214 S C 1.171 175.796 174.600 0.042 0.000 1.030 214 S CA 0.440 58.654 58.200 0.023 0.000 1.002 214 S CB -0.321 62.882 63.200 0.004 0.000 0.829 214 S HN 0.419 nan 8.310 nan 0.000 0.467 215 C N 2.625 121.953 119.300 0.047 0.000 2.634 215 C HA 0.267 4.058 4.460 -1.115 0.000 0.418 215 C C 1.864 176.925 174.990 0.119 0.000 1.373 215 C CA -0.085 58.981 59.018 0.081 0.000 1.756 215 C CB 0.182 27.973 27.740 0.086 0.000 2.589 215 C HN 0.731 nan 8.230 nan 0.000 0.602 216 Q N 2.982 122.850 119.800 0.114 0.000 2.079 216 Q HA -0.118 3.553 4.340 -1.115 0.000 0.200 216 Q C 1.793 177.893 176.000 0.166 0.000 0.974 216 Q CA 2.335 58.208 55.803 0.117 0.000 0.840 216 Q CB -0.056 28.738 28.738 0.094 0.000 0.898 216 Q HN 0.896 nan 8.270 nan 0.000 0.430 217 E N -0.953 119.383 120.200 0.227 0.000 2.077 217 E HA -0.169 3.512 4.350 -1.115 0.000 0.193 217 E C 1.577 178.457 176.600 0.467 0.000 0.989 217 E CA 1.250 57.852 56.400 0.337 0.000 0.800 217 E CB -0.527 29.399 29.700 0.375 0.000 0.746 217 E HN 0.475 nan 8.360 nan 0.000 0.452 218 Y N 1.107 121.533 120.300 0.211 0.000 2.224 218 Y HA -0.202 3.680 4.550 -1.115 0.000 0.289 218 Y C 2.211 178.154 175.900 0.072 0.000 1.146 218 Y CA 1.527 59.593 58.100 -0.057 0.000 1.182 218 Y CB -0.307 37.883 38.460 -0.449 0.000 0.983 218 Y HN -0.056 nan 8.280 nan 0.000 0.524 219 S N 0.202 115.917 115.700 0.026 0.000 2.368 219 S HA -0.188 3.613 4.470 -1.115 0.000 0.225 219 S C 1.557 176.136 174.600 -0.035 0.000 1.030 219 S CA 1.394 59.560 58.200 -0.057 0.000 0.999 219 S CB -0.366 62.847 63.200 0.021 0.000 0.844 219 S HN 0.551 nan 8.310 nan 0.000 0.459 220 D N 0.468 120.914 120.400 0.076 0.000 2.117 220 D HA -0.121 3.850 4.640 -1.115 0.000 0.197 220 D C 1.539 177.888 176.300 0.081 0.000 0.987 220 D CA 0.699 54.749 54.000 0.083 0.000 0.829 220 D CB -0.333 40.548 40.800 0.134 0.000 0.961 220 D HN 0.566 nan 8.370 nan 0.000 0.460 221 W N 2.146 123.438 121.300 -0.013 0.000 2.363 221 W HA -0.164 3.827 4.660 -1.114 0.000 0.296 221 W C 1.606 177.987 176.519 -0.229 0.000 1.212 221 W CA 0.944 58.224 57.345 -0.110 0.000 1.260 221 W CB 0.005 29.531 29.460 0.109 0.000 1.131 221 W HN -0.043 nan 8.180 nan 0.000 0.530 222 K N 0.416 120.590 120.400 -0.377 0.000 2.147 222 K HA -0.181 3.470 4.320 -1.115 0.000 0.205 222 K C 1.643 178.039 176.600 -0.340 0.000 1.049 222 K CA 1.752 57.769 56.287 -0.451 0.000 0.936 222 K CB -0.287 31.971 32.500 -0.403 0.000 0.722 222 K HN 0.204 nan 8.250 nan 0.000 0.446 223 E N 0.478 120.536 120.200 -0.237 0.000 2.489 223 E HA -0.001 3.680 4.350 -1.115 0.000 0.193 223 E C -0.467 176.025 176.600 -0.179 0.000 1.057 223 E CA 0.061 56.364 56.400 -0.162 0.000 0.866 223 E CB 0.195 29.848 29.700 -0.078 0.000 0.916 223 E HN 0.098 nan 8.360 nan 0.000 0.500 224 K N 0.584 120.806 120.400 -0.297 0.000 3.167 224 K HA -0.187 3.464 4.320 -1.115 0.000 0.272 224 K C -0.757 175.760 176.600 -0.137 0.000 1.137 224 K CA 0.437 56.552 56.287 -0.286 0.000 0.800 224 K CB -1.198 31.161 32.500 -0.236 0.000 1.253 224 K HN 0.049 nan 8.250 nan 0.000 0.497 225 K N 1.120 121.445 120.400 -0.126 0.000 2.278 225 K HA 0.018 3.669 4.320 -1.115 0.000 0.237 225 K C 1.343 177.807 176.600 -0.227 0.000 1.229 225 K CA 0.475 56.648 56.287 -0.190 0.000 1.155 225 K CB 0.098 32.421 32.500 -0.296 0.000 1.590 225 K HN 0.312 nan 8.250 nan 0.000 0.290 226 T N -1.941 112.594 114.554 -0.033 0.000 2.929 226 T HA -0.222 3.459 4.350 -1.115 0.000 0.271 226 T C 1.887 176.688 174.700 0.168 0.000 1.085 226 T CA 0.912 63.090 62.100 0.130 0.000 1.125 226 T CB -0.501 68.462 68.868 0.158 0.000 0.874 226 T HN 0.603 nan 8.240 nan 0.000 0.494 227 Y N 1.737 122.138 120.300 0.169 0.000 2.256 227 Y HA 0.272 4.154 4.550 -1.115 0.000 0.288 227 Y C 0.974 176.954 175.900 0.134 0.000 1.155 227 Y CA -0.513 57.662 58.100 0.126 0.000 1.203 227 Y CB -1.204 37.304 38.460 0.081 0.000 0.980 227 Y HN 0.147 nan 8.280 nan 0.000 0.530 228 L N 1.825 122.910 121.223 -0.229 0.000 2.472 228 L HA 0.074 3.745 4.340 -1.115 0.000 0.260 228 L C 0.343 177.206 176.870 -0.012 0.000 1.209 228 L CA -0.388 54.414 54.840 -0.063 0.000 0.817 228 L CB 0.033 42.003 42.059 -0.148 0.000 1.106 228 L HN 0.224 nan 8.230 nan 0.000 0.479 229 N N 2.080 120.730 118.700 -0.084 0.000 2.482 229 N HA 0.130 4.201 4.740 -1.115 0.000 0.260 229 N C -1.802 173.413 175.510 -0.492 0.000 1.236 229 N CA -1.106 51.807 53.050 -0.229 0.000 0.938 229 N CB 0.711 39.091 38.487 -0.179 0.000 1.128 229 N HN 0.378 nan 8.380 nan 0.000 0.448 230 P HA 0.133 nan 4.420 nan 0.000 0.268 230 P C 0.505 177.474 177.300 -0.552 0.000 1.329 230 P CA 0.203 62.896 63.100 -0.678 0.000 0.899 230 P CB 0.009 31.252 31.700 -0.762 0.000 1.378 231 W N 2.764 124.001 121.300 -0.106 0.000 2.363 231 W HA -0.125 3.865 4.660 -1.116 0.000 0.296 231 W C 2.285 178.782 176.519 -0.037 0.000 1.212 231 W CA 0.897 58.201 57.345 -0.068 0.000 1.260 231 W CB -0.933 28.544 29.460 0.029 0.000 1.131 231 W HN 0.033 nan 8.180 nan 0.000 0.530 232 K N 1.261 121.742 120.400 0.136 0.000 2.147 232 K HA -0.101 3.550 4.320 -1.115 0.000 0.205 232 K C 1.540 178.162 176.600 0.036 0.000 1.049 232 K CA 1.418 57.764 56.287 0.097 0.000 0.936 232 K CB -0.578 31.977 32.500 0.091 0.000 0.722 232 K HN 0.137 nan 8.250 nan 0.000 0.446 233 K N 0.658 121.046 120.400 -0.021 0.000 2.439 233 K HA 0.088 3.739 4.320 -1.115 0.000 0.197 233 K C 0.489 177.062 176.600 -0.046 0.000 1.041 233 K CA 0.427 56.685 56.287 -0.048 0.000 0.970 233 K CB -0.066 32.375 32.500 -0.097 0.000 0.773 233 K HN 0.221 nan 8.250 nan 0.000 0.479 234 I N 1.337 121.890 120.570 -0.028 0.000 2.385 234 I HA 0.042 3.542 4.170 -1.115 0.000 0.294 234 I C 0.168 176.271 176.117 -0.024 0.000 0.988 234 I CA -0.856 60.416 61.300 -0.046 0.000 1.265 234 I CB 1.253 39.225 38.000 -0.047 0.000 1.388 234 I HN -0.042 nan 8.210 nan 0.000 0.480 235 D N 2.678 123.045 120.400 -0.055 0.000 2.368 235 D HA -0.003 3.968 4.640 -1.115 0.000 0.240 235 D C 1.254 177.533 176.300 -0.034 0.000 1.169 235 D CA 0.222 54.206 54.000 -0.026 0.000 0.906 235 D CB 1.049 41.845 40.800 -0.007 0.000 1.187 235 D HN 0.568 nan 8.370 nan 0.000 0.435 236 S N 1.318 117.024 115.700 0.009 0.000 2.428 236 S HA -0.101 3.700 4.470 -1.115 0.000 0.230 236 S C 1.914 176.525 174.600 0.018 0.000 1.014 236 S CA 0.654 58.870 58.200 0.027 0.000 0.957 236 S CB -0.365 62.861 63.200 0.042 0.000 0.784 236 S HN 0.498 nan 8.310 nan 0.000 0.499 237 A N 3.292 126.127 122.820 0.024 0.000 1.845 237 A HA 0.122 3.773 4.320 -1.115 0.000 0.215 237 A C 0.160 177.690 177.584 -0.091 0.000 1.195 237 A CA 1.404 53.485 52.037 0.074 0.000 0.616 237 A CB -1.791 17.363 19.000 0.257 0.000 0.832 237 A HN 0.539 nan 8.150 nan 0.000 0.443 238 P HA -0.108 nan 4.420 nan 0.000 0.218 238 P C 1.558 178.606 177.300 -0.421 0.000 1.149 238 P CA 0.620 63.148 63.100 -0.953 0.000 0.817 238 P CB -0.073 30.850 31.700 -1.295 0.000 0.785 239 L N -0.102 120.997 121.223 -0.208 0.000 2.083 239 L HA -0.059 3.612 4.340 -1.115 0.000 0.209 239 L C 2.212 179.130 176.870 0.080 0.000 1.083 239 L CA 1.803 56.617 54.840 -0.042 0.000 0.752 239 L CB -1.626 40.469 42.059 0.059 0.000 0.899 239 L HN -0.113 nan 8.230 nan 0.000 0.433 240 A N -0.715 122.158 122.820 0.089 0.000 1.902 240 A HA -0.202 3.449 4.320 -1.115 0.000 0.217 240 A C 2.217 179.870 177.584 0.116 0.000 1.181 240 A CA 1.823 53.942 52.037 0.136 0.000 0.623 240 A CB -0.968 18.084 19.000 0.086 0.000 0.818 240 A HN 0.468 nan 8.150 nan 0.000 0.443 241 L N -0.197 121.057 121.223 0.052 0.000 2.046 241 L HA -0.101 3.570 4.340 -1.115 0.000 0.208 241 L C 2.191 179.075 176.870 0.023 0.000 1.077 241 L CA 1.761 56.638 54.840 0.061 0.000 0.747 241 L CB -0.593 41.499 42.059 0.056 0.000 0.896 241 L HN 0.386 nan 8.230 nan 0.000 0.432 242 L N -1.275 119.911 121.223 -0.062 0.000 2.141 242 L HA -0.186 3.485 4.340 -1.115 0.000 0.209 242 L C 2.582 179.469 176.870 0.028 0.000 1.094 242 L CA 0.714 55.492 54.840 -0.103 0.000 0.763 242 L CB -0.848 41.079 42.059 -0.219 0.000 0.908 242 L HN 0.406 nan 8.230 nan 0.000 0.437 243 H N 0.516 119.654 119.070 0.113 0.000 2.421 243 H HA -0.112 3.775 4.556 -1.115 0.000 0.298 243 H C 2.047 177.410 175.328 0.058 0.000 1.087 243 H CA 1.260 57.354 56.048 0.077 0.000 1.330 243 H CB 0.265 29.986 29.762 -0.068 0.000 1.388 243 H HN 0.356 nan 8.280 nan 0.000 0.526 244 K N -0.168 120.332 120.400 0.166 0.000 2.186 244 K HA 0.052 3.703 4.320 -1.115 0.000 0.202 244 K C 2.154 178.828 176.600 0.124 0.000 1.052 244 K CA 0.428 56.791 56.287 0.126 0.000 0.965 244 K CB 0.495 33.060 32.500 0.108 0.000 0.746 244 K HN 0.162 nan 8.250 nan 0.000 0.457 245 I N 0.890 121.517 120.570 0.095 0.000 2.339 245 I HA -0.134 3.367 4.170 -1.115 0.000 0.245 245 I C 0.897 177.023 176.117 0.016 0.000 1.096 245 I CA 0.737 62.080 61.300 0.071 0.000 1.408 245 I CB 0.117 38.136 38.000 0.032 0.000 1.092 245 I HN -0.010 nan 8.210 nan 0.000 0.423 246 L N 2.361 123.537 121.223 -0.078 0.000 2.727 246 L HA 0.180 3.851 4.340 -1.115 0.000 0.237 246 L C -0.548 176.515 176.870 0.322 0.000 1.370 246 L CA -0.301 54.385 54.840 -0.257 0.000 1.248 246 L CB -0.450 41.348 42.059 -0.435 0.000 1.556 246 L HN -0.054 nan 8.230 nan 0.000 0.420 247 V N 0.621 120.764 119.914 0.382 0.000 2.383 247 V HA 0.045 3.496 4.120 -1.115 0.000 0.275 247 V C 1.369 177.761 176.094 0.498 0.000 1.036 247 V CA -0.251 62.269 62.300 0.365 0.000 0.889 247 V CB 1.753 33.713 31.823 0.228 0.000 0.985 247 V HN 0.557 nan 8.190 nan 0.000 0.459 248 E N 4.001 124.444 120.200 0.406 0.000 2.110 248 E HA -0.180 3.501 4.350 -1.115 0.000 0.193 248 E C 1.081 177.778 176.600 0.162 0.000 0.988 248 E CA 0.574 57.160 56.400 0.311 0.000 0.804 248 E CB 0.143 29.989 29.700 0.242 0.000 0.745 248 E HN 0.700 nan 8.360 nan 0.000 0.458 249 N N 0.922 119.707 118.700 0.141 0.000 2.399 249 N HA 0.012 4.082 4.740 -1.115 0.000 0.259 249 N C -2.112 173.464 175.510 0.111 0.000 1.160 249 N CA -1.635 51.473 53.050 0.096 0.000 0.946 249 N CB 1.267 39.797 38.487 0.072 0.000 1.156 249 N HN -0.031 nan 8.380 nan 0.000 0.489 250 P HA -0.068 nan 4.420 nan 0.000 0.225 250 P C 0.941 178.289 177.300 0.080 0.000 1.148 250 P CA 0.833 63.996 63.100 0.105 0.000 0.779 250 P CB 0.433 32.193 31.700 0.100 0.000 0.780 251 S N -1.502 114.235 115.700 0.061 0.000 2.492 251 S HA 0.211 4.012 4.470 -1.115 0.000 0.218 251 S C 1.760 176.383 174.600 0.038 0.000 1.016 251 S CA 0.516 58.733 58.200 0.028 0.000 0.916 251 S CB -0.467 62.747 63.200 0.023 0.000 0.791 251 S HN 0.065 nan 8.310 nan 0.000 0.513 252 A N 0.983 123.839 122.820 0.060 0.000 2.195 252 A HA 0.346 3.997 4.320 -1.115 0.000 0.210 252 A C 1.171 178.805 177.584 0.083 0.000 1.165 252 A CA -0.194 51.880 52.037 0.061 0.000 0.806 252 A CB -0.253 18.782 19.000 0.058 0.000 0.847 252 A HN 0.478 nan 8.150 nan 0.000 0.482 253 R N 0.313 120.880 120.500 0.112 0.000 2.679 253 R HA 0.244 3.915 4.340 -1.115 0.000 0.268 253 R C -0.077 176.290 176.300 0.112 0.000 1.044 253 R CA -0.145 56.042 56.100 0.146 0.000 1.105 253 R CB 0.204 30.625 30.300 0.201 0.000 0.989 253 R HN 0.440 nan 8.270 nan 0.000 0.447 254 I N 2.993 123.634 120.570 0.117 0.000 2.634 254 I HA 0.032 3.533 4.170 -1.115 0.000 0.284 254 I C 0.267 176.441 176.117 0.095 0.000 1.124 254 I CA 0.079 61.436 61.300 0.095 0.000 1.417 254 I CB 1.039 39.098 38.000 0.099 0.000 1.396 254 I HN 0.807 nan 8.210 nan 0.000 0.571 255 T N 4.298 118.894 114.554 0.070 0.000 2.918 255 T HA 0.351 4.032 4.350 -1.115 0.000 0.283 255 T C 1.453 176.187 174.700 0.058 0.000 1.001 255 T CA -0.708 61.433 62.100 0.068 0.000 1.041 255 T CB 1.508 70.405 68.868 0.048 0.000 1.028 255 T HN 0.548 nan 8.240 nan 0.000 0.511 256 I N 1.280 121.889 120.570 0.065 0.000 2.151 256 I HA -0.110 3.391 4.170 -1.115 0.000 0.243 256 I C -0.656 175.445 176.117 -0.027 0.000 1.080 256 I CA 1.325 62.639 61.300 0.023 0.000 1.339 256 I CB -1.441 36.584 38.000 0.043 0.000 1.039 256 I HN 0.532 nan 8.210 nan 0.000 0.409 257 P HA -0.157 nan 4.420 nan 0.000 0.217 257 P C 0.973 178.256 177.300 -0.027 0.000 1.148 257 P CA 1.497 64.590 63.100 -0.013 0.000 0.828 257 P CB -0.026 31.682 31.700 0.014 0.000 0.783 258 D N -1.309 119.086 120.400 -0.009 0.000 2.194 258 D HA -0.008 3.963 4.640 -1.115 0.000 0.204 258 D C 1.913 178.200 176.300 -0.022 0.000 0.964 258 D CA 0.651 54.650 54.000 -0.001 0.000 0.846 258 D CB -0.515 40.301 40.800 0.026 0.000 0.962 258 D HN 0.174 nan 8.370 nan 0.000 0.490 259 I N 0.796 121.336 120.570 -0.049 0.000 2.361 259 I HA -0.234 3.267 4.170 -1.115 0.000 0.251 259 I C 2.108 177.998 176.117 -0.379 0.000 1.133 259 I CA 0.991 62.237 61.300 -0.090 0.000 1.413 259 I CB -0.041 37.946 38.000 -0.023 0.000 1.073 259 I HN -0.061 nan 8.210 nan 0.000 0.424 260 K N 0.907 121.041 120.400 -0.443 0.000 2.097 260 K HA -0.142 3.509 4.320 -1.115 0.000 0.206 260 K C 1.790 178.313 176.600 -0.129 0.000 1.049 260 K CA 1.121 57.100 56.287 -0.513 0.000 0.933 260 K CB -0.047 32.310 32.500 -0.239 0.000 0.717 260 K HN 0.292 nan 8.250 nan 0.000 0.442 261 K N 1.135 121.505 120.400 -0.050 0.000 2.487 261 K HA -0.031 3.620 4.320 -1.115 0.000 0.192 261 K C 0.050 176.699 176.600 0.082 0.000 1.027 261 K CA 0.106 56.413 56.287 0.033 0.000 1.054 261 K CB -0.027 32.488 32.500 0.026 0.000 0.824 261 K HN 0.158 nan 8.250 nan 0.000 0.510 262 D N 1.259 121.720 120.400 0.102 0.000 2.443 262 D HA -0.056 3.915 4.640 -1.115 0.000 0.239 262 D C 1.161 177.602 176.300 0.236 0.000 1.136 262 D CA 0.163 54.273 54.000 0.183 0.000 0.879 262 D CB 0.916 41.866 40.800 0.250 0.000 1.195 262 D HN -0.076 nan 8.370 nan 0.000 0.443 263 R N 2.886 123.511 120.500 0.209 0.000 2.081 263 R HA -0.147 3.524 4.340 -1.115 0.000 0.235 263 R C 1.725 178.166 176.300 0.235 0.000 1.131 263 R CA 1.325 57.538 56.100 0.189 0.000 0.960 263 R CB -0.352 30.041 30.300 0.154 0.000 0.856 263 R HN 0.780 nan 8.270 nan 0.000 0.436 264 W N 0.250 121.627 121.300 0.128 0.000 2.363 264 W HA -0.237 3.753 4.660 -1.116 0.000 0.296 264 W C 1.767 178.388 176.519 0.170 0.000 1.212 264 W CA 1.466 58.877 57.345 0.110 0.000 1.260 264 W CB -0.544 28.959 29.460 0.072 0.000 1.131 264 W HN 0.156 nan 8.180 nan 0.000 0.530 265 Y N 1.510 121.875 120.300 0.109 0.000 2.224 265 Y HA -0.245 3.636 4.550 -1.116 0.000 0.289 265 Y C 1.955 177.866 175.900 0.018 0.000 1.146 265 Y CA 2.372 60.503 58.100 0.051 0.000 1.182 265 Y CB -0.501 38.115 38.460 0.260 0.000 0.983 265 Y HN -0.080 nan 8.280 nan 0.000 0.524 266 N N 0.534 119.324 118.700 0.150 0.000 2.336 266 N HA -0.015 4.056 4.740 -1.115 0.000 0.189 266 N C -0.024 175.469 175.510 -0.029 0.000 1.113 266 N CA 0.171 53.261 53.050 0.067 0.000 0.858 266 N CB 0.074 38.633 38.487 0.119 0.000 0.970 266 N HN 0.273 nan 8.380 nan 0.000 0.471 267 K N 2.461 122.797 120.400 -0.106 0.000 2.368 267 K HA 0.172 3.823 4.320 -1.115 0.000 0.282 267 K C -2.572 173.932 176.600 -0.160 0.000 1.035 267 K CA -1.257 54.964 56.287 -0.110 0.000 0.973 267 K CB 0.702 33.143 32.500 -0.099 0.000 0.957 267 K HN -0.187 nan 8.250 nan 0.000 0.474 268 P HA 0.153 nan 4.420 nan 0.000 0.276 268 P C -1.064 176.178 177.300 -0.098 0.000 1.230 268 P CA -0.034 63.010 63.100 -0.093 0.000 0.776 268 P CB 0.662 32.332 31.700 -0.051 0.000 0.888 269 L N 3.058 124.209 121.223 -0.119 0.000 2.371 269 L HA 0.656 4.327 4.340 -1.115 0.000 0.262 269 L C 0.001 176.823 176.870 -0.081 0.000 1.006 269 L CA -0.866 53.917 54.840 -0.096 0.000 0.818 269 L CB 2.255 44.237 42.059 -0.128 0.000 1.354 269 L HN 0.456 nan 8.230 nan 0.000 0.415 270 K N 0.000 120.367 120.400 -0.055 0.000 2.780 270 K HA 0.000 3.651 4.320 -1.115 0.000 0.191 270 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 270 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543