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 1nw6_1_A DATA FIRST_RESID 36 DATA SEQUENCE GTTRHVYDVC DCLDTLAKLP DDSVQLIICD PPYNIMLADW DDHMDYIGWA DATA SEQUENCE KRWLAEAERV LSPTGSIAIF GGLQYQGEAG SGDLISIISH MRQNSKMLLA DATA SEQUENCE NLIIWNYPNG MSAQRFFANR HEEIAWFAKT KKYFFDLDAV REPYDEETKA DATA SEQUENCE AYMKDKRLNP ESVEKGRNPT NVWRMSRLNG NSLERVGHPT QKPAAVIERL DATA SEQUENCE VRALSHPGST VLDFFAGSGV TARVAIQEGR NSICTDAAPV FKEYYQKQLT DATA SEQUENCE FLQXXXXXXX XRSYEIVEGA ANFGAALQR 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 36 G C 0.000 174.938 174.900 0.064 0.000 0.946 36 G CA 0.000 45.126 45.100 0.044 0.000 0.502 37 T N 1.394 115.986 114.554 0.063 0.000 2.832 37 T HA 0.640 4.999 4.350 0.015 0.000 0.296 37 T C 0.988 175.746 174.700 0.097 0.000 0.968 37 T CA 0.615 62.769 62.100 0.090 0.000 1.107 37 T CB 0.483 69.389 68.868 0.064 0.000 0.916 37 T HN 0.985 nan 8.240 nan 0.000 0.517 38 T N 3.253 117.906 114.554 0.164 0.000 2.952 38 T HA 0.694 5.053 4.350 0.015 0.000 0.286 38 T C -0.282 174.476 174.700 0.097 0.000 1.024 38 T CA -1.111 61.056 62.100 0.111 0.000 1.029 38 T CB 1.181 70.164 68.868 0.192 0.000 1.094 38 T HN 0.641 nan 8.240 nan 0.000 0.515 39 R N 0.648 121.056 120.500 -0.154 0.000 2.686 39 R HA 0.470 4.819 4.340 0.015 0.000 0.286 39 R C -0.893 175.136 176.300 -0.451 0.000 0.969 39 R CA -0.917 55.122 56.100 -0.103 0.000 0.898 39 R CB 1.509 31.802 30.300 -0.012 0.000 1.183 39 R HN 0.737 nan 8.270 nan 0.000 0.456 40 H N 1.554 120.748 119.070 0.206 0.000 2.744 40 H HA 0.313 4.876 4.556 0.011 0.000 0.339 40 H C -0.835 174.674 175.328 0.303 0.000 1.004 40 H CA -0.653 55.549 56.048 0.256 0.000 1.257 40 H CB 2.136 32.074 29.762 0.293 0.000 1.552 40 H HN 0.160 nan 8.280 nan 0.000 0.522 41 V N 4.356 124.481 119.914 0.352 0.000 2.581 41 V HA 0.344 4.473 4.120 0.015 0.000 0.303 41 V C -0.657 175.662 176.094 0.376 0.000 1.041 41 V CA -0.851 61.637 62.300 0.314 0.000 0.907 41 V CB 1.345 33.348 31.823 0.300 0.000 0.994 41 V HN 0.726 nan 8.190 nan 0.000 0.442 42 Y N 0.985 121.311 120.300 0.044 0.000 2.588 42 Y HA 0.939 5.497 4.550 0.014 0.000 0.343 42 Y C -1.171 174.756 175.900 0.045 0.000 1.065 42 Y CA -1.276 56.829 58.100 0.008 0.000 1.038 42 Y CB 2.161 40.233 38.460 -0.647 0.000 1.297 42 Y HN 0.574 nan 8.280 nan 0.000 0.467 43 D N 0.008 120.506 120.400 0.163 0.000 2.755 43 D HA 0.422 5.071 4.640 0.015 0.000 0.277 43 D C -1.969 174.495 176.300 0.273 0.000 1.261 43 D CA -0.434 53.580 54.000 0.022 0.000 0.759 43 D CB 2.714 43.467 40.800 -0.078 0.000 1.279 43 D HN 0.553 nan 8.370 nan 0.000 0.420 44 V N 1.543 121.563 119.914 0.176 0.000 2.350 44 V HA 0.650 4.779 4.120 0.015 0.000 0.276 44 V C 0.171 176.325 176.094 0.100 0.000 1.028 44 V CA -0.244 62.174 62.300 0.197 0.000 0.860 44 V CB 0.096 32.031 31.823 0.186 0.000 0.990 44 V HN 0.787 nan 8.190 nan 0.000 0.453 45 C N 1.602 120.953 119.300 0.085 0.000 3.231 45 C HA 0.450 4.919 4.460 0.015 0.000 0.343 45 C C -0.677 174.340 174.990 0.046 0.000 1.349 45 C CA -1.163 57.892 59.018 0.061 0.000 1.209 45 C CB 1.281 29.058 27.740 0.062 0.000 1.475 45 C HN 0.780 nan 8.230 nan 0.000 0.460 46 D N 0.372 120.799 120.400 0.044 0.000 2.399 46 D HA 0.116 4.765 4.640 0.015 0.000 0.241 46 D C 1.532 177.814 176.300 -0.029 0.000 1.133 46 D CA 0.525 54.552 54.000 0.045 0.000 0.890 46 D CB 1.645 42.487 40.800 0.072 0.000 1.201 46 D HN 0.951 nan 8.370 nan 0.000 0.432 47 C N 3.295 122.531 119.300 -0.107 0.000 2.413 47 C HA -0.098 4.371 4.460 0.015 0.000 0.277 47 C C 2.718 177.480 174.990 -0.381 0.000 1.265 47 C CA 0.095 58.879 59.018 -0.389 0.000 1.752 47 C CB -1.429 25.838 27.740 -0.789 0.000 1.998 47 C HN 0.678 nan 8.230 nan 0.000 0.489 48 L N 1.000 122.113 121.223 -0.183 0.000 2.141 48 L HA -0.066 4.283 4.340 0.015 0.000 0.209 48 L C 2.484 179.302 176.870 -0.086 0.000 1.094 48 L CA 1.632 56.390 54.840 -0.137 0.000 0.763 48 L CB -0.710 41.335 42.059 -0.023 0.000 0.908 48 L HN 0.295 nan 8.230 nan 0.000 0.437 49 D N -0.673 119.705 120.400 -0.036 0.000 2.144 49 D HA -0.129 4.520 4.640 0.015 0.000 0.200 49 D C 2.172 178.497 176.300 0.043 0.000 0.978 49 D CA 1.303 55.308 54.000 0.009 0.000 0.833 49 D CB -0.099 40.718 40.800 0.029 0.000 0.961 49 D HN 0.181 nan 8.370 nan 0.000 0.470 50 T N 0.993 115.559 114.554 0.019 0.000 2.701 50 T HA -0.060 4.299 4.350 0.015 0.000 0.263 50 T C 2.229 176.891 174.700 -0.064 0.000 1.040 50 T CA 0.596 62.740 62.100 0.074 0.000 1.147 50 T CB -0.341 68.496 68.868 -0.052 0.000 0.865 50 T HN 0.075 nan 8.240 nan 0.000 0.426 51 L N 0.892 121.997 121.223 -0.197 0.000 2.079 51 L HA -0.111 4.238 4.340 0.015 0.000 0.210 51 L C 2.902 179.716 176.870 -0.093 0.000 1.081 51 L CA 1.254 55.973 54.840 -0.202 0.000 0.752 51 L CB -0.580 41.285 42.059 -0.323 0.000 0.896 51 L HN 0.232 nan 8.230 nan 0.000 0.433 52 A N -0.448 122.339 122.820 -0.056 0.000 2.070 52 A HA -0.174 4.155 4.320 0.015 0.000 0.220 52 A C 2.177 179.774 177.584 0.023 0.000 1.159 52 A CA 1.360 53.387 52.037 -0.017 0.000 0.656 52 A CB -0.290 18.706 19.000 -0.008 0.000 0.800 52 A HN 0.354 nan 8.150 nan 0.000 0.453 53 K N -0.813 119.630 120.400 0.072 0.000 2.444 53 K HA 0.276 4.605 4.320 0.015 0.000 0.193 53 K C -0.464 176.214 176.600 0.130 0.000 1.024 53 K CA -0.014 56.359 56.287 0.143 0.000 1.077 53 K CB 0.051 32.731 32.500 0.300 0.000 0.833 53 K HN 0.399 nan 8.250 nan 0.000 0.517 54 L N 2.959 124.202 121.223 0.034 0.000 2.309 54 L HA 0.343 4.692 4.340 0.015 0.000 0.282 54 L C -2.130 174.742 176.870 0.004 0.000 1.036 54 L CA -2.292 52.547 54.840 -0.002 0.000 0.806 54 L CB 1.056 43.065 42.059 -0.084 0.000 1.220 54 L HN -0.098 nan 8.230 nan 0.000 0.429 55 P HA 0.116 nan 4.420 nan 0.000 0.274 55 P C -1.113 176.193 177.300 0.011 0.000 1.246 55 P CA -0.604 62.505 63.100 0.015 0.000 0.795 55 P CB 0.715 32.428 31.700 0.022 0.000 1.006 56 D N 0.747 121.154 120.400 0.012 0.000 2.449 56 D HA -0.025 4.624 4.640 0.015 0.000 0.236 56 D C 0.442 176.756 176.300 0.023 0.000 1.149 56 D CA 0.875 54.885 54.000 0.016 0.000 0.878 56 D CB -0.372 40.437 40.800 0.015 0.000 1.198 56 D HN 0.370 nan 8.370 nan 0.000 0.446 57 D N 0.260 120.679 120.400 0.031 0.000 2.737 57 D HA -0.177 4.472 4.640 0.015 0.000 0.233 57 D C 0.526 176.850 176.300 0.040 0.000 1.155 57 D CA 1.133 55.159 54.000 0.042 0.000 0.667 57 D CB -1.447 39.378 40.800 0.042 0.000 1.060 57 D HN 0.409 nan 8.370 nan 0.000 0.427 58 S N -2.469 113.249 115.700 0.031 0.000 2.524 58 S HA 0.318 4.797 4.470 0.015 0.000 0.215 58 S C 0.576 175.187 174.600 0.018 0.000 0.986 58 S CA -0.338 57.877 58.200 0.024 0.000 0.911 58 S CB 1.184 64.393 63.200 0.015 0.000 0.805 58 S HN 0.095 nan 8.310 nan 0.000 0.501 59 V N 2.160 122.090 119.914 0.026 0.000 2.628 59 V HA 0.471 4.600 4.120 0.015 0.000 0.306 59 V C 0.820 176.938 176.094 0.041 0.000 1.045 59 V CA -0.556 61.755 62.300 0.018 0.000 0.905 59 V CB 1.910 33.745 31.823 0.019 0.000 0.997 59 V HN 0.275 nan 8.190 nan 0.000 0.436 60 Q N 3.356 123.163 119.800 0.012 0.000 2.259 60 Q HA 0.231 4.580 4.340 0.015 0.000 0.201 60 Q C -0.136 175.906 176.000 0.070 0.000 0.938 60 Q CA 1.133 56.957 55.803 0.035 0.000 0.872 60 Q CB 0.363 29.047 28.738 -0.090 0.000 0.971 60 Q HN 0.615 nan 8.270 nan 0.000 0.494 61 L N 0.445 121.688 121.223 0.034 0.000 2.455 61 L HA 0.593 4.942 4.340 0.015 0.000 0.264 61 L C -1.711 175.181 176.870 0.037 0.000 0.968 61 L CA -0.668 54.206 54.840 0.057 0.000 0.827 61 L CB 2.084 44.162 42.059 0.033 0.000 1.317 61 L HN 0.105 nan 8.230 nan 0.000 0.407 62 I N 5.495 126.099 120.570 0.057 0.000 2.406 62 I HA 0.423 4.602 4.170 0.015 0.000 0.290 62 I C -0.737 175.382 176.117 0.002 0.000 0.999 62 I CA -0.694 60.605 61.300 -0.001 0.000 1.124 62 I CB 1.861 39.874 38.000 0.022 0.000 1.289 62 I HN 0.401 nan 8.210 nan 0.000 0.441 63 I N 5.532 126.070 120.570 -0.053 0.000 2.315 63 I HA 0.188 4.367 4.170 0.015 0.000 0.291 63 I C -0.246 175.830 176.117 -0.068 0.000 1.006 63 I CA -0.343 60.973 61.300 0.027 0.000 1.265 63 I CB 1.136 39.155 38.000 0.031 0.000 1.387 63 I HN 0.575 nan 8.210 nan 0.000 0.475 64 C N 6.355 125.714 119.300 0.097 0.000 2.407 64 C HA 0.473 4.943 4.460 0.015 0.000 0.328 64 C C -0.349 174.790 174.990 0.249 0.000 1.137 64 C CA -0.416 58.637 59.018 0.058 0.000 1.390 64 C CB 0.168 27.968 27.740 0.099 0.000 1.989 64 C HN 0.806 nan 8.230 nan 0.000 0.432 65 D N 7.325 127.788 120.400 0.105 0.000 2.441 65 D HA 0.391 5.040 4.640 0.015 0.000 0.287 65 D C -2.180 174.030 176.300 -0.149 0.000 1.198 65 D CA -1.136 52.892 54.000 0.046 0.000 0.894 65 D CB 1.278 41.955 40.800 -0.205 0.000 1.070 65 D HN 0.464 nan 8.370 nan 0.000 0.499 66 P HA 0.328 nan 4.420 nan 0.000 0.276 66 P C -2.591 174.289 177.300 -0.700 0.000 1.244 66 P CA -1.262 61.220 63.100 -1.029 0.000 0.801 66 P CB 0.636 31.805 31.700 -0.885 0.000 1.006 67 P HA 0.115 nan 4.420 nan 0.000 0.274 67 P C -0.633 176.547 177.300 -0.200 0.000 1.231 67 P CA 0.029 62.989 63.100 -0.233 0.000 0.790 67 P CB 0.373 31.983 31.700 -0.149 0.000 0.951 68 Y N 0.911 121.199 120.300 -0.020 0.000 2.720 68 Y HA 0.186 4.745 4.550 0.015 0.000 0.277 68 Y C 0.888 176.573 175.900 -0.357 0.000 1.144 68 Y CA -0.283 57.646 58.100 -0.285 0.000 1.221 68 Y CB 0.085 38.384 38.460 -0.269 0.000 1.163 68 Y HN 0.396 nan 8.280 nan 0.000 0.537 69 N N 0.212 118.934 118.700 0.036 0.000 2.331 69 N HA 0.332 5.081 4.740 0.015 0.000 0.280 69 N C -0.876 174.634 175.510 0.001 0.000 1.155 69 N CA -0.713 52.377 53.050 0.066 0.000 0.822 69 N CB 1.918 40.435 38.487 0.050 0.000 1.619 69 N HN 0.170 nan 8.380 nan 0.000 0.476 70 I N -2.101 118.417 120.570 -0.087 0.000 2.797 70 I HA 0.460 4.639 4.170 0.015 0.000 0.310 70 I C 0.189 176.107 176.117 -0.331 0.000 0.990 70 I CA -0.952 60.094 61.300 -0.423 0.000 1.228 70 I CB 0.750 38.411 38.000 -0.566 0.000 1.406 70 I HN 0.263 nan 8.210 nan 0.000 0.534 71 M N 3.068 122.432 119.600 -0.393 0.000 2.255 71 M HA 0.145 4.634 4.480 0.015 0.000 0.336 71 M C 0.983 177.222 176.300 -0.100 0.000 1.135 71 M CA -0.573 54.610 55.300 -0.195 0.000 1.145 71 M CB 1.177 33.667 32.600 -0.183 0.000 1.473 71 M HN 0.740 nan 8.290 nan 0.000 0.462 72 L N 2.811 124.071 121.223 0.062 0.000 2.021 72 L HA -0.228 4.121 4.340 0.015 0.000 0.215 72 L C 1.998 179.000 176.870 0.219 0.000 1.074 72 L CA 2.806 57.788 54.840 0.237 0.000 0.760 72 L CB -1.058 41.100 42.059 0.164 0.000 0.889 72 L HN 0.870 nan 8.230 nan 0.000 0.433 73 A N -0.685 122.186 122.820 0.085 0.000 2.019 73 A HA -0.217 4.112 4.320 0.015 0.000 0.219 73 A C 1.771 179.384 177.584 0.048 0.000 1.164 73 A CA 1.562 53.642 52.037 0.072 0.000 0.644 73 A CB -0.594 18.426 19.000 0.034 0.000 0.805 73 A HN 0.562 nan 8.150 nan 0.000 0.449 74 D N -1.254 119.107 120.400 -0.066 0.000 2.351 74 D HA -0.149 4.500 4.640 0.015 0.000 0.216 74 D C 1.045 177.303 176.300 -0.071 0.000 0.968 74 D CA 0.680 54.618 54.000 -0.103 0.000 0.899 74 D CB -0.287 40.301 40.800 -0.354 0.000 0.907 74 D HN 0.806 nan 8.370 nan 0.000 0.514 75 W N 1.228 122.572 121.300 0.073 0.000 3.077 75 W HA -0.022 4.647 4.660 0.016 0.000 0.245 75 W C 1.602 178.145 176.519 0.040 0.000 1.316 75 W CA -0.247 57.139 57.345 0.069 0.000 1.537 75 W CB 0.268 29.756 29.460 0.047 0.000 1.131 75 W HN -0.125 nan 8.180 nan 0.000 0.695 76 D N -0.269 120.241 120.400 0.184 0.000 2.234 76 D HA -0.117 4.532 4.640 0.015 0.000 0.205 76 D C 1.136 177.447 176.300 0.019 0.000 0.962 76 D CA 1.341 55.400 54.000 0.099 0.000 0.855 76 D CB -0.093 40.744 40.800 0.062 0.000 0.951 76 D HN 0.267 nan 8.370 nan 0.000 0.500 77 D N -1.163 119.192 120.400 -0.075 0.000 2.500 77 D HA 0.084 4.733 4.640 0.015 0.000 0.218 77 D C -0.084 175.894 176.300 -0.537 0.000 1.140 77 D CA 0.022 53.834 54.000 -0.313 0.000 0.830 77 D CB 0.899 41.429 40.800 -0.449 0.000 1.055 77 D HN 0.276 nan 8.370 nan 0.000 0.512 78 H N -0.157 118.928 119.070 0.025 0.000 2.865 78 H HA 0.356 4.921 4.556 0.015 0.000 0.372 78 H C 0.850 176.226 175.328 0.079 0.000 1.173 78 H CA -0.610 55.434 56.048 -0.006 0.000 1.147 78 H CB 1.903 31.604 29.762 -0.102 0.000 1.805 78 H HN -0.217 nan 8.280 nan 0.000 0.553 79 M N -0.727 119.021 119.600 0.248 0.000 2.313 79 M HA 0.348 4.838 4.480 0.015 0.000 0.273 79 M C -1.104 175.413 176.300 0.361 0.000 1.049 79 M CA -0.061 55.472 55.300 0.389 0.000 1.004 79 M CB 0.551 33.312 32.600 0.269 0.000 1.461 79 M HN 0.515 nan 8.290 nan 0.000 0.514 80 D N -1.655 118.828 120.400 0.138 0.000 2.692 80 D HA 0.086 4.735 4.640 0.015 0.000 0.290 80 D C -0.032 176.278 176.300 0.017 0.000 1.281 80 D CA -0.775 53.297 54.000 0.120 0.000 0.804 80 D CB 0.359 41.258 40.800 0.164 0.000 1.331 80 D HN 0.027 nan 8.370 nan 0.000 0.432 81 Y N 0.571 120.843 120.300 -0.046 0.000 2.128 81 Y HA -0.102 4.456 4.550 0.015 0.000 0.284 81 Y C 1.758 177.631 175.900 -0.045 0.000 1.154 81 Y CA 1.688 59.772 58.100 -0.027 0.000 1.149 81 Y CB -0.178 38.276 38.460 -0.010 0.000 0.976 81 Y HN 0.393 nan 8.280 nan 0.000 0.505 82 I N 0.439 120.915 120.570 -0.156 0.000 2.454 82 I HA -0.216 3.963 4.170 0.015 0.000 0.254 82 I C 2.620 178.478 176.117 -0.432 0.000 1.156 82 I CA 1.460 62.527 61.300 -0.387 0.000 1.433 82 I CB -2.016 35.851 38.000 -0.222 0.000 1.082 82 I HN 0.440 nan 8.210 nan 0.000 0.432 83 G N -0.203 108.466 108.800 -0.220 0.000 2.442 83 G HA2 -0.309 3.660 3.960 0.015 0.000 0.219 83 G HA3 -0.309 3.660 3.960 0.015 0.000 0.219 83 G C 1.539 176.303 174.900 -0.226 0.000 1.141 83 G CA 0.704 45.748 45.100 -0.092 0.000 0.763 83 G HN 0.505 nan 8.290 nan 0.000 0.554 84 W N 1.382 122.223 121.300 -0.765 0.000 2.480 84 W HA 0.374 5.043 4.660 0.015 0.000 0.299 84 W C 2.622 178.730 176.519 -0.684 0.000 1.187 84 W CA 1.543 58.315 57.345 -0.955 0.000 1.347 84 W CB -0.351 28.546 29.460 -0.938 0.000 1.121 84 W HN 0.205 nan 8.180 nan 0.000 0.533 85 A N 1.939 124.034 122.820 -1.207 0.000 1.940 85 A HA -0.275 4.054 4.320 0.015 0.000 0.219 85 A C 2.042 178.579 177.584 -1.745 0.000 1.176 85 A CA 2.488 53.398 52.037 -1.878 0.000 0.631 85 A CB -1.142 16.933 19.000 -1.542 0.000 0.814 85 A HN 0.540 nan 8.150 nan 0.000 0.446 86 K N -0.434 119.284 120.400 -1.136 0.000 2.211 86 K HA -0.166 4.163 4.320 0.015 0.000 0.204 86 K C 1.929 178.163 176.600 -0.610 0.000 1.047 86 K CA 1.382 57.140 56.287 -0.881 0.000 0.935 86 K CB -0.296 31.754 32.500 -0.751 0.000 0.728 86 K HN 0.440 nan 8.250 nan 0.000 0.452 87 R N 0.686 120.816 120.500 -0.617 0.000 2.062 87 R HA -0.075 4.274 4.340 0.015 0.000 0.231 87 R C 2.437 178.543 176.300 -0.323 0.000 1.136 87 R CA 1.977 57.854 56.100 -0.371 0.000 0.948 87 R CB -0.404 29.737 30.300 -0.265 0.000 0.845 87 R HN 0.613 nan 8.270 nan 0.000 0.430 88 W N 0.702 121.726 121.300 -0.461 0.000 2.584 88 W HA 0.024 4.693 4.660 0.016 0.000 0.264 88 W C 1.284 177.643 176.519 -0.267 0.000 1.264 88 W CA 0.168 57.248 57.345 -0.440 0.000 1.306 88 W CB -0.613 28.512 29.460 -0.558 0.000 1.110 88 W HN 0.007 nan 8.180 nan 0.000 0.606 89 L N 1.653 122.622 121.223 -0.424 0.000 2.056 89 L HA -0.112 4.237 4.340 0.015 0.000 0.207 89 L C 3.075 179.880 176.870 -0.108 0.000 1.078 89 L CA 1.713 56.411 54.840 -0.237 0.000 0.749 89 L CB -1.027 40.743 42.059 -0.483 0.000 0.901 89 L HN -0.024 nan 8.230 nan 0.000 0.433 90 A N -0.548 122.182 122.820 -0.152 0.000 1.898 90 A HA -0.172 4.157 4.320 0.015 0.000 0.216 90 A C 2.226 179.776 177.584 -0.057 0.000 1.181 90 A CA 1.304 53.287 52.037 -0.089 0.000 0.620 90 A CB -0.308 18.635 19.000 -0.094 0.000 0.819 90 A HN 0.316 nan 8.150 nan 0.000 0.442 91 E N -0.030 120.128 120.200 -0.069 0.000 2.072 91 E HA -0.126 4.233 4.350 0.015 0.000 0.191 91 E C 2.393 178.984 176.600 -0.015 0.000 0.985 91 E CA 1.143 57.505 56.400 -0.063 0.000 0.801 91 E CB -0.533 29.094 29.700 -0.122 0.000 0.750 91 E HN 0.556 nan 8.360 nan 0.000 0.452 92 A N 1.472 124.323 122.820 0.051 0.000 1.883 92 A HA -0.264 4.065 4.320 0.015 0.000 0.217 92 A C 2.136 179.790 177.584 0.116 0.000 1.186 92 A CA 1.939 54.081 52.037 0.175 0.000 0.624 92 A CB -0.592 18.629 19.000 0.369 0.000 0.822 92 A HN 0.302 nan 8.150 nan 0.000 0.444 93 E N -0.585 119.656 120.200 0.068 0.000 2.077 93 E HA -0.248 4.111 4.350 0.015 0.000 0.193 93 E C 2.309 178.932 176.600 0.039 0.000 0.989 93 E CA 1.255 57.682 56.400 0.045 0.000 0.800 93 E CB -0.152 29.547 29.700 -0.002 0.000 0.746 93 E HN 0.598 nan 8.360 nan 0.000 0.452 94 R N 0.421 120.932 120.500 0.019 0.000 2.091 94 R HA -0.142 4.207 4.340 0.015 0.000 0.238 94 R C 2.390 178.704 176.300 0.023 0.000 1.136 94 R CA 1.795 57.903 56.100 0.013 0.000 0.959 94 R CB -0.277 30.020 30.300 -0.006 0.000 0.856 94 R HN 0.281 nan 8.270 nan 0.000 0.437 95 V N -0.701 119.230 119.914 0.028 0.000 3.041 95 V HA 0.145 4.274 4.120 0.015 0.000 0.260 95 V C 1.091 177.215 176.094 0.049 0.000 1.105 95 V CA 0.510 62.827 62.300 0.029 0.000 1.125 95 V CB -0.433 31.399 31.823 0.015 0.000 0.730 95 V HN 0.046 nan 8.190 nan 0.000 0.479 96 L N 2.700 123.965 121.223 0.071 0.000 2.426 96 L HA 0.330 4.679 4.340 0.015 0.000 0.271 96 L C 1.016 177.938 176.870 0.087 0.000 1.169 96 L CA 0.368 55.262 54.840 0.091 0.000 0.836 96 L CB 1.231 43.363 42.059 0.121 0.000 1.112 96 L HN 0.535 nan 8.230 nan 0.000 0.465 97 S N 2.418 118.177 115.700 0.097 0.000 2.624 97 S HA 0.253 4.732 4.470 0.015 0.000 0.263 97 S C -1.871 172.799 174.600 0.117 0.000 1.287 97 S CA -1.140 57.118 58.200 0.096 0.000 0.990 97 S CB 0.875 64.136 63.200 0.103 0.000 0.950 97 S HN 0.422 nan 8.310 nan 0.000 0.561 98 P HA -0.058 nan 4.420 nan 0.000 0.218 98 P C 1.187 178.580 177.300 0.155 0.000 1.146 98 P CA 1.559 64.725 63.100 0.110 0.000 0.813 98 P CB -0.269 31.480 31.700 0.082 0.000 0.778 99 T N -5.144 109.518 114.554 0.180 0.000 3.105 99 T HA 0.337 4.696 4.350 0.015 0.000 0.253 99 T C 0.953 175.852 174.700 0.331 0.000 1.047 99 T CA -0.300 61.954 62.100 0.256 0.000 0.944 99 T CB -0.436 68.576 68.868 0.240 0.000 1.016 99 T HN -0.032 nan 8.240 nan 0.000 0.544 100 G N 0.447 109.407 108.800 0.266 0.000 2.504 100 G HA2 0.566 4.535 3.960 0.015 0.000 0.288 100 G HA3 0.566 4.535 3.960 0.015 0.000 0.288 100 G C -0.844 174.243 174.900 0.312 0.000 1.182 100 G CA -0.540 44.719 45.100 0.265 0.000 0.894 100 G HN 0.353 nan 8.290 nan 0.000 0.521 101 S N -1.196 114.688 115.700 0.305 0.000 2.627 101 S HA 0.626 5.105 4.470 0.015 0.000 0.283 101 S C -1.092 173.682 174.600 0.289 0.000 1.127 101 S CA -0.463 57.959 58.200 0.370 0.000 0.863 101 S CB 1.824 65.331 63.200 0.511 0.000 1.121 101 S HN 0.683 nan 8.310 nan 0.000 0.479 102 I N 1.368 122.150 120.570 0.352 0.000 2.533 102 I HA 0.717 4.897 4.170 0.015 0.000 0.290 102 I C -1.128 175.194 176.117 0.341 0.000 1.056 102 I CA -0.797 60.678 61.300 0.292 0.000 1.057 102 I CB 1.331 39.502 38.000 0.285 0.000 1.240 102 I HN 0.754 nan 8.210 nan 0.000 0.423 103 A N 8.577 131.536 122.820 0.231 0.000 2.258 103 A HA 0.705 5.034 4.320 0.015 0.000 0.316 103 A C -0.808 176.907 177.584 0.218 0.000 1.279 103 A CA -0.469 51.674 52.037 0.177 0.000 0.876 103 A CB 0.366 19.395 19.000 0.048 0.000 1.170 103 A HN 0.663 nan 8.150 nan 0.000 0.520 104 I N 3.042 123.758 120.570 0.243 0.000 2.330 104 I HA 0.305 4.484 4.170 0.015 0.000 0.289 104 I C -0.867 175.429 176.117 0.299 0.000 1.001 104 I CA -0.337 61.172 61.300 0.348 0.000 1.193 104 I CB 0.980 39.245 38.000 0.442 0.000 1.345 104 I HN 0.523 nan 8.210 nan 0.000 0.461 105 F N 4.016 124.117 119.950 0.251 0.000 2.389 105 F HA 0.685 5.220 4.527 0.014 0.000 0.337 105 F C 1.056 177.073 175.800 0.361 0.000 1.112 105 F CA 0.060 58.221 58.000 0.268 0.000 1.192 105 F CB 1.422 40.575 39.000 0.256 0.000 1.185 105 F HN 0.504 nan 8.300 nan 0.000 0.552 106 G N 0.355 109.417 108.800 0.438 0.000 2.368 106 G HA2 0.502 4.471 3.960 0.015 0.000 0.293 106 G HA3 0.502 4.471 3.960 0.015 0.000 0.293 106 G C -1.227 173.701 174.900 0.047 0.000 1.467 106 G CA -0.277 44.955 45.100 0.220 0.000 0.804 106 G HN 0.916 nan 8.290 nan 0.000 0.535 107 G N -1.623 107.084 108.800 -0.154 0.000 2.820 107 G HA2 0.630 4.599 3.960 0.015 0.000 0.291 107 G HA3 0.630 4.599 3.960 0.015 0.000 0.291 107 G C -0.012 174.829 174.900 -0.098 0.000 1.323 107 G CA -0.830 44.218 45.100 -0.088 0.000 1.055 107 G HN 0.838 nan 8.290 nan 0.000 0.520 108 L N -0.312 120.887 121.223 -0.040 0.000 3.288 108 L HA 0.295 4.644 4.340 0.015 0.000 0.293 108 L C 0.944 177.805 176.870 -0.014 0.000 1.294 108 L CA 0.070 54.906 54.840 -0.007 0.000 1.006 108 L CB 0.598 42.686 42.059 0.048 0.000 1.407 108 L HN 0.479 nan 8.230 nan 0.000 0.592 109 Q N -0.614 119.158 119.800 -0.046 0.000 2.198 109 Q HA 0.115 4.464 4.340 0.015 0.000 0.209 109 Q C -0.155 175.838 176.000 -0.012 0.000 0.848 109 Q CA -0.489 55.280 55.803 -0.057 0.000 0.974 109 Q CB 0.638 29.315 28.738 -0.102 0.000 1.115 109 Q HN 0.320 nan 8.270 nan 0.000 0.494 110 Y N 2.398 122.632 120.300 -0.110 0.000 2.904 110 Y HA -0.196 4.363 4.550 0.015 0.000 0.336 110 Y C 0.897 176.764 175.900 -0.055 0.000 1.263 110 Y CA 0.831 58.879 58.100 -0.086 0.000 1.547 110 Y CB 0.606 39.021 38.460 -0.075 0.000 1.272 110 Y HN 0.083 nan 8.280 nan 0.000 0.596 111 Q N 4.638 124.089 119.800 -0.582 0.000 2.282 111 Q HA 0.214 4.563 4.340 0.015 0.000 0.206 111 Q C 1.440 177.008 176.000 -0.719 0.000 0.878 111 Q CA 0.637 56.135 55.803 -0.508 0.000 0.944 111 Q CB 0.729 29.312 28.738 -0.257 0.000 1.100 111 Q HN 1.150 nan 8.270 nan 0.000 0.509 112 G N 1.376 109.217 108.800 -1.599 0.000 2.176 112 G HA2 -0.219 3.750 3.960 0.015 0.000 0.232 112 G HA3 -0.219 3.750 3.960 0.015 0.000 0.232 112 G C -0.297 174.459 174.900 -0.239 0.000 0.986 112 G CA -0.183 44.410 45.100 -0.846 0.000 0.643 112 G HN 0.283 nan 8.290 nan 0.000 0.522 113 E N 0.781 120.890 120.200 -0.152 0.000 2.414 113 E HA 0.541 4.900 4.350 0.015 0.000 0.263 113 E C 0.860 177.650 176.600 0.317 0.000 1.000 113 E CA 0.689 57.162 56.400 0.121 0.000 0.914 113 E CB 0.727 30.511 29.700 0.140 0.000 0.948 113 E HN 0.932 nan 8.360 nan 0.000 0.444 114 A N 2.583 125.565 122.820 0.269 0.000 2.520 114 A HA 0.442 4.771 4.320 0.015 0.000 0.245 114 A C 1.420 179.344 177.584 0.566 0.000 1.072 114 A CA 0.527 52.797 52.037 0.389 0.000 0.761 114 A CB -0.477 18.679 19.000 0.260 0.000 1.004 114 A HN 0.904 nan 8.150 nan 0.000 0.499 115 G N 1.640 110.771 108.800 0.553 0.000 2.195 115 G HA2 -0.170 3.799 3.960 0.015 0.000 0.246 115 G HA3 -0.170 3.799 3.960 0.015 0.000 0.246 115 G C 0.448 175.483 174.900 0.225 0.000 0.984 115 G CA 0.420 45.710 45.100 0.317 0.000 0.633 115 G HN 1.230 nan 8.290 nan 0.000 0.525 116 S N -0.883 114.964 115.700 0.245 0.000 2.759 116 S HA 0.965 5.445 4.470 0.015 0.000 0.310 116 S C 0.466 174.860 174.600 -0.343 0.000 1.123 116 S CA 0.215 58.454 58.200 0.065 0.000 0.959 116 S CB 2.161 65.489 63.200 0.213 0.000 1.172 116 S HN 1.746 nan 8.310 nan 0.000 0.539 117 G N 0.094 108.467 108.800 -0.712 0.000 2.490 117 G HA2 0.566 4.535 3.960 0.015 0.000 0.308 117 G HA3 0.566 4.535 3.960 0.015 0.000 0.308 117 G C -2.315 172.198 174.900 -0.645 0.000 1.286 117 G CA -0.420 43.982 45.100 -1.163 0.000 0.825 117 G HN 0.717 nan 8.290 nan 0.000 0.479 118 D N -2.216 117.906 120.400 -0.462 0.000 2.895 118 D HA 0.420 5.069 4.640 0.015 0.000 0.320 118 D C 1.072 177.242 176.300 -0.217 0.000 1.249 118 D CA -0.701 52.970 54.000 -0.549 0.000 0.997 118 D CB 0.447 41.051 40.800 -0.327 0.000 1.430 118 D HN 0.546 nan 8.370 nan 0.000 0.558 119 L N 0.063 121.154 121.223 -0.219 0.000 2.127 119 L HA 0.113 4.462 4.340 0.015 0.000 0.211 119 L C 1.901 178.843 176.870 0.119 0.000 1.089 119 L CA 1.535 56.428 54.840 0.089 0.000 0.757 119 L CB -0.651 41.455 42.059 0.079 0.000 0.899 119 L HN 0.554 nan 8.230 nan 0.000 0.434 120 I N -1.624 118.978 120.570 0.054 0.000 2.315 120 I HA -0.253 3.926 4.170 0.015 0.000 0.248 120 I C 2.269 178.442 176.117 0.094 0.000 1.117 120 I CA 1.040 62.385 61.300 0.075 0.000 1.404 120 I CB -0.291 37.745 38.000 0.060 0.000 1.071 120 I HN 0.187 nan 8.210 nan 0.000 0.419 121 S N 0.984 116.727 115.700 0.072 0.000 2.370 121 S HA -0.139 4.340 4.470 0.015 0.000 0.226 121 S C 1.985 176.675 174.600 0.150 0.000 1.033 121 S CA 1.307 59.559 58.200 0.087 0.000 1.011 121 S CB -0.270 62.953 63.200 0.039 0.000 0.852 121 S HN 0.354 nan 8.310 nan 0.000 0.457 122 I N 1.079 121.773 120.570 0.206 0.000 2.233 122 I HA -0.133 4.046 4.170 0.015 0.000 0.243 122 I C 2.086 178.316 176.117 0.188 0.000 1.093 122 I CA 1.108 62.525 61.300 0.196 0.000 1.380 122 I CB -0.367 37.801 38.000 0.280 0.000 1.067 122 I HN 0.229 nan 8.210 nan 0.000 0.413 123 I N 0.231 120.935 120.570 0.223 0.000 2.163 123 I HA -0.304 3.875 4.170 0.015 0.000 0.243 123 I C 2.649 178.858 176.117 0.154 0.000 1.085 123 I CA 1.344 62.796 61.300 0.254 0.000 1.347 123 I CB -0.339 37.790 38.000 0.214 0.000 1.044 123 I HN 0.159 nan 8.210 nan 0.000 0.408 124 S N -0.474 115.297 115.700 0.118 0.000 2.370 124 S HA -0.290 4.189 4.470 0.015 0.000 0.226 124 S C 1.974 176.607 174.600 0.055 0.000 1.033 124 S CA 1.763 60.010 58.200 0.079 0.000 1.011 124 S CB -0.504 62.744 63.200 0.080 0.000 0.852 124 S HN 0.563 nan 8.310 nan 0.000 0.457 125 H N 1.448 120.513 119.070 -0.009 0.000 2.321 125 H HA 0.016 4.580 4.556 0.015 0.000 0.300 125 H C 2.040 177.316 175.328 -0.087 0.000 1.087 125 H CA 1.788 57.802 56.048 -0.058 0.000 1.319 125 H CB -0.236 29.464 29.762 -0.103 0.000 1.379 125 H HN 0.171 nan 8.280 nan 0.000 0.501 126 M N 0.463 119.924 119.600 -0.232 0.000 2.159 126 M HA -0.123 4.366 4.480 0.015 0.000 0.263 126 M C 2.305 178.479 176.300 -0.210 0.000 1.063 126 M CA 1.495 56.599 55.300 -0.328 0.000 1.110 126 M CB -0.771 31.602 32.600 -0.377 0.000 1.374 126 M HN 0.392 nan 8.290 nan 0.000 0.411 127 R N -0.463 119.989 120.500 -0.080 0.000 2.096 127 R HA -0.127 4.222 4.340 0.015 0.000 0.235 127 R C 2.255 178.502 176.300 -0.088 0.000 1.127 127 R CA 0.922 56.998 56.100 -0.040 0.000 0.968 127 R CB -0.151 30.151 30.300 0.004 0.000 0.861 127 R HN 0.466 nan 8.270 nan 0.000 0.440 128 Q N -0.305 119.414 119.800 -0.136 0.000 2.212 128 Q HA 0.042 4.391 4.340 0.015 0.000 0.199 128 Q C 0.969 176.861 176.000 -0.180 0.000 0.950 128 Q CA 0.979 56.703 55.803 -0.130 0.000 0.863 128 Q CB 0.359 29.036 28.738 -0.102 0.000 0.944 128 Q HN 0.406 nan 8.270 nan 0.000 0.465 129 N N -0.748 117.760 118.700 -0.319 0.000 2.166 129 N HA 0.038 4.787 4.740 0.015 0.000 0.213 129 N C -0.177 175.183 175.510 -0.250 0.000 1.222 129 N CA 0.076 52.946 53.050 -0.300 0.000 0.900 129 N CB 1.417 39.651 38.487 -0.423 0.000 1.055 129 N HN -0.099 nan 8.380 nan 0.000 0.515 130 S N 0.159 115.709 115.700 -0.250 0.000 2.536 130 S HA 0.366 4.845 4.470 0.015 0.000 0.298 130 S C 0.529 175.062 174.600 -0.112 0.000 1.083 130 S CA -0.471 57.618 58.200 -0.184 0.000 0.995 130 S CB 1.607 64.657 63.200 -0.250 0.000 1.058 130 S HN -0.186 nan 8.310 nan 0.000 0.488 131 K N 2.481 122.838 120.400 -0.071 0.000 2.404 131 K HA 0.244 4.573 4.320 0.015 0.000 0.194 131 K C 0.407 177.005 176.600 -0.003 0.000 1.023 131 K CA 0.173 56.441 56.287 -0.032 0.000 1.094 131 K CB -0.213 32.275 32.500 -0.019 0.000 0.841 131 K HN 0.658 nan 8.250 nan 0.000 0.523 132 M N 1.147 120.740 119.600 -0.011 0.000 2.250 132 M HA 0.048 4.537 4.480 0.015 0.000 0.325 132 M C 0.258 176.642 176.300 0.140 0.000 1.084 132 M CA 0.354 55.690 55.300 0.060 0.000 1.161 132 M CB 0.301 32.919 32.600 0.031 0.000 1.481 132 M HN -0.148 nan 8.290 nan 0.000 0.449 133 L N 2.910 124.205 121.223 0.120 0.000 2.295 133 L HA 0.366 4.715 4.340 0.015 0.000 0.285 133 L C -0.451 176.354 176.870 -0.108 0.000 1.035 133 L CA -0.898 53.950 54.840 0.014 0.000 0.806 133 L CB 1.103 43.118 42.059 -0.073 0.000 1.214 133 L HN 0.495 nan 8.230 nan 0.000 0.426 134 L N 3.460 124.542 121.223 -0.235 0.000 2.401 134 L HA 0.265 4.614 4.340 0.015 0.000 0.283 134 L C 1.140 177.624 176.870 -0.643 0.000 1.151 134 L CA 0.413 54.857 54.840 -0.661 0.000 0.942 134 L CB 0.675 42.378 42.059 -0.594 0.000 1.283 134 L HN 0.767 nan 8.230 nan 0.000 0.442 135 A N 4.378 126.620 122.820 -0.963 0.000 1.969 135 A HA -0.001 4.328 4.320 0.015 0.000 0.218 135 A C 0.666 177.738 177.584 -0.853 0.000 1.169 135 A CA 1.052 52.361 52.037 -1.213 0.000 0.635 135 A CB -0.406 17.051 19.000 -2.572 0.000 0.810 135 A HN 0.800 nan 8.150 nan 0.000 0.445 136 N N -2.131 116.192 118.700 -0.629 0.000 2.815 136 N HA 0.360 5.109 4.740 0.015 0.000 0.253 136 N C -1.913 173.454 175.510 -0.239 0.000 1.202 136 N CA -0.667 52.217 53.050 -0.276 0.000 0.925 136 N CB 1.519 40.018 38.487 0.020 0.000 1.622 136 N HN 0.049 nan 8.380 nan 0.000 0.497 137 L N 3.684 124.784 121.223 -0.204 0.000 2.295 137 L HA 0.573 4.922 4.340 0.015 0.000 0.281 137 L C -1.131 175.620 176.870 -0.199 0.000 1.018 137 L CA -0.335 54.388 54.840 -0.194 0.000 0.841 137 L CB 0.232 42.190 42.059 -0.168 0.000 1.218 137 L HN 0.616 nan 8.230 nan 0.000 0.424 138 I N 5.248 125.661 120.570 -0.263 0.000 2.396 138 I HA 0.280 4.459 4.170 0.015 0.000 0.292 138 I C 0.047 175.964 176.117 -0.333 0.000 0.999 138 I CA -0.554 60.495 61.300 -0.420 0.000 1.310 138 I CB 1.680 39.216 38.000 -0.773 0.000 1.404 138 I HN 0.329 nan 8.210 nan 0.000 0.496 139 I N 5.906 126.301 120.570 -0.292 0.000 2.312 139 I HA 0.085 4.264 4.170 0.015 0.000 0.290 139 I C -0.578 175.535 176.117 -0.006 0.000 1.008 139 I CA -0.491 60.730 61.300 -0.132 0.000 1.226 139 I CB 0.977 38.893 38.000 -0.140 0.000 1.371 139 I HN 0.637 nan 8.210 nan 0.000 0.468 140 W N 8.543 129.794 121.300 -0.082 0.000 2.360 140 W HA 0.262 4.932 4.660 0.018 0.000 0.344 140 W C -0.035 176.540 176.519 0.093 0.000 1.025 140 W CA -1.185 56.205 57.345 0.075 0.000 1.480 140 W CB 0.191 29.761 29.460 0.183 0.000 1.350 140 W HN 0.558 nan 8.180 nan 0.000 0.382 141 N N 6.268 125.163 118.700 0.326 0.000 2.469 141 N HA 0.087 4.836 4.740 0.015 0.000 0.239 141 N C -0.961 174.603 175.510 0.090 0.000 1.053 141 N CA -0.440 52.629 53.050 0.031 0.000 0.937 141 N CB 0.300 38.821 38.487 0.057 0.000 1.163 141 N HN 0.300 nan 8.380 nan 0.000 0.509 142 Y N 2.813 123.111 120.300 -0.003 0.000 2.320 142 Y HA 0.477 5.036 4.550 0.015 0.000 0.324 142 Y C -2.002 173.921 175.900 0.037 0.000 1.190 142 Y CA -2.605 55.508 58.100 0.022 0.000 1.215 142 Y CB 0.105 38.462 38.460 -0.170 0.000 1.221 142 Y HN 0.373 nan 8.280 nan 0.000 0.486 143 P HA -0.127 nan 4.420 nan 0.000 0.214 143 P C -0.470 176.920 177.300 0.150 0.000 1.163 143 P CA 1.648 64.840 63.100 0.154 0.000 0.883 143 P CB 0.306 32.089 31.700 0.139 0.000 0.788 144 N N -1.127 117.684 118.700 0.184 0.000 2.471 144 N HA 0.580 5.329 4.740 0.015 0.000 0.288 144 N C 0.259 175.875 175.510 0.178 0.000 1.220 144 N CA -0.155 52.977 53.050 0.137 0.000 0.893 144 N CB 2.007 40.541 38.487 0.079 0.000 1.256 144 N HN 0.083 nan 8.380 nan 0.000 0.534 145 G N -0.591 108.277 108.800 0.113 0.000 2.321 145 G HA2 0.269 4.238 3.960 0.015 0.000 0.296 145 G HA3 0.269 4.238 3.960 0.015 0.000 0.296 145 G C -1.169 173.769 174.900 0.064 0.000 1.287 145 G CA -0.786 44.377 45.100 0.105 0.000 0.846 145 G HN 0.344 nan 8.290 nan 0.000 0.508 146 M N 1.122 120.757 119.600 0.059 0.000 2.226 146 M HA 0.396 4.885 4.480 0.015 0.000 0.324 146 M C 1.216 177.533 176.300 0.027 0.000 1.112 146 M CA -0.210 55.112 55.300 0.036 0.000 1.176 146 M CB 1.094 33.718 32.600 0.040 0.000 1.430 146 M HN 0.732 nan 8.290 nan 0.000 0.462 147 S N 0.847 116.540 115.700 -0.011 0.000 2.713 147 S HA 0.892 5.371 4.470 0.015 0.000 0.277 147 S C -0.579 173.943 174.600 -0.130 0.000 1.168 147 S CA -0.764 57.406 58.200 -0.050 0.000 0.994 147 S CB 1.585 64.753 63.200 -0.054 0.000 1.054 147 S HN 0.873 nan 8.310 nan 0.000 0.555 148 A N 0.035 122.714 122.820 -0.234 0.000 2.555 148 A HA 0.569 4.898 4.320 0.015 0.000 0.297 148 A C -0.077 177.232 177.584 -0.458 0.000 1.060 148 A CA -0.690 51.044 52.037 -0.505 0.000 0.710 148 A CB 1.306 19.706 19.000 -0.999 0.000 1.282 148 A HN 0.594 nan 8.150 nan 0.000 0.399 149 Q N 0.609 120.154 119.800 -0.426 0.000 2.391 149 Q HA 0.141 4.490 4.340 0.015 0.000 0.211 149 Q C 0.896 176.709 176.000 -0.313 0.000 0.908 149 Q CA 0.628 56.255 55.803 -0.294 0.000 0.920 149 Q CB 0.431 29.057 28.738 -0.188 0.000 1.056 149 Q HN 0.676 nan 8.270 nan 0.000 0.523 150 R N 0.227 120.482 120.500 -0.408 0.000 2.427 150 R HA 0.247 4.596 4.340 0.015 0.000 0.262 150 R C -0.187 176.038 176.300 -0.125 0.000 0.943 150 R CA -0.025 55.942 56.100 -0.222 0.000 1.081 150 R CB 0.314 30.576 30.300 -0.063 0.000 1.166 150 R HN 0.135 nan 8.270 nan 0.000 0.534 151 F N -3.701 116.115 119.950 -0.223 0.000 2.978 151 F HA 0.398 4.934 4.527 0.015 0.000 0.324 151 F C -1.161 174.426 175.800 -0.354 0.000 1.157 151 F CA -2.305 55.506 58.000 -0.315 0.000 0.879 151 F CB 0.226 39.151 39.000 -0.125 0.000 1.364 151 F HN -0.287 nan 8.300 nan 0.000 0.465 152 F N 2.193 122.351 119.950 0.347 0.000 2.467 152 F HA 0.570 5.106 4.527 0.015 0.000 0.362 152 F C 1.054 177.027 175.800 0.288 0.000 1.090 152 F CA -0.091 58.031 58.000 0.203 0.000 1.202 152 F CB 0.572 39.655 39.000 0.139 0.000 1.113 152 F HN 0.801 nan 8.300 nan 0.000 0.541 153 A N 3.374 126.355 122.820 0.269 0.000 2.567 153 A HA -0.020 4.309 4.320 0.015 0.000 0.240 153 A C 0.277 177.987 177.584 0.209 0.000 1.053 153 A CA -0.382 51.779 52.037 0.207 0.000 0.755 153 A CB -0.227 18.830 19.000 0.095 0.000 0.978 153 A HN 0.781 nan 8.150 nan 0.000 0.507 154 N N 1.416 120.233 118.700 0.194 0.000 2.475 154 N HA 0.180 4.929 4.740 0.015 0.000 0.267 154 N C 0.291 175.781 175.510 -0.033 0.000 1.169 154 N CA 0.173 53.246 53.050 0.038 0.000 0.947 154 N CB 0.374 38.858 38.487 -0.005 0.000 1.061 154 N HN 0.481 nan 8.380 nan 0.000 0.466 155 R N 2.186 122.553 120.500 -0.222 0.000 2.637 155 R HA 0.135 4.484 4.340 0.015 0.000 0.446 155 R C -0.913 174.804 176.300 -0.972 0.000 1.024 155 R CA -0.437 55.315 56.100 -0.580 0.000 1.080 155 R CB -0.576 29.572 30.300 -0.254 0.000 1.421 155 R HN 0.886 nan 8.270 nan 0.000 0.593 156 H N -2.479 116.138 119.070 -0.755 0.000 3.046 156 H HA 0.624 5.189 4.556 0.015 0.000 0.361 156 H C -1.336 173.887 175.328 -0.176 0.000 1.235 156 H CA -0.831 54.903 56.048 -0.524 0.000 1.146 156 H CB 1.777 31.385 29.762 -0.256 0.000 1.859 156 H HN -0.058 nan 8.280 nan 0.000 0.548 157 E N 0.884 121.147 120.200 0.105 0.000 2.367 157 E HA 0.378 4.737 4.350 0.015 0.000 0.273 157 E C -1.134 175.622 176.600 0.259 0.000 0.903 157 E CA -0.923 55.592 56.400 0.193 0.000 0.764 157 E CB 2.201 32.031 29.700 0.216 0.000 1.252 157 E HN 0.674 nan 8.360 nan 0.000 0.446 158 E N 1.340 121.659 120.200 0.197 0.000 2.232 158 E HA 0.562 4.921 4.350 0.015 0.000 0.264 158 E C -0.835 175.772 176.600 0.012 0.000 0.973 158 E CA -0.527 55.925 56.400 0.086 0.000 0.849 158 E CB 1.613 31.341 29.700 0.046 0.000 1.198 158 E HN 0.352 nan 8.360 nan 0.000 0.407 159 I N 1.213 121.693 120.570 -0.150 0.000 2.497 159 I HA 0.433 4.612 4.170 0.015 0.000 0.284 159 I C -0.949 175.059 176.117 -0.181 0.000 1.060 159 I CA -0.962 60.160 61.300 -0.295 0.000 1.071 159 I CB 1.813 39.456 38.000 -0.596 0.000 1.216 159 I HN 0.431 nan 8.210 nan 0.000 0.442 160 A N 6.304 129.088 122.820 -0.060 0.000 2.269 160 A HA 0.336 4.665 4.320 0.015 0.000 0.302 160 A C -1.119 176.450 177.584 -0.024 0.000 1.266 160 A CA -0.221 51.760 52.037 -0.094 0.000 0.894 160 A CB 0.143 19.142 19.000 -0.000 0.000 1.147 160 A HN 0.723 nan 8.150 nan 0.000 0.537 161 W N 5.348 126.454 121.300 -0.323 0.000 2.311 161 W HA 0.642 5.313 4.660 0.018 0.000 0.317 161 W C -2.068 174.254 176.519 -0.328 0.000 1.065 161 W CA -1.791 55.418 57.345 -0.228 0.000 1.364 161 W CB 0.023 29.356 29.460 -0.211 0.000 1.233 161 W HN 0.435 nan 8.180 nan 0.000 0.409 162 F N 4.803 124.825 119.950 0.121 0.000 2.420 162 F HA 0.656 5.191 4.527 0.014 0.000 0.342 162 F C 0.652 176.440 175.800 -0.020 0.000 1.113 162 F CA -0.690 57.264 58.000 -0.077 0.000 1.059 162 F CB 1.324 40.340 39.000 0.026 0.000 1.128 162 F HN 0.462 nan 8.300 nan 0.000 0.475 163 A N 3.879 126.682 122.820 -0.029 0.000 2.324 163 A HA 0.402 4.731 4.320 0.015 0.000 0.330 163 A C 1.069 178.746 177.584 0.156 0.000 1.165 163 A CA -0.675 51.412 52.037 0.083 0.000 0.813 163 A CB 1.140 20.043 19.000 -0.162 0.000 1.197 163 A HN 0.933 nan 8.150 nan 0.000 0.484 164 K N 0.459 120.979 120.400 0.200 0.000 2.057 164 K HA -0.069 4.260 4.320 0.015 0.000 0.207 164 K C 0.822 177.501 176.600 0.131 0.000 1.049 164 K CA 1.947 58.323 56.287 0.148 0.000 0.931 164 K CB -0.023 32.562 32.500 0.143 0.000 0.714 164 K HN 0.916 nan 8.250 nan 0.000 0.440 165 T N -2.536 112.122 114.554 0.173 0.000 2.778 165 T HA 0.209 4.568 4.350 0.015 0.000 0.293 165 T C 0.229 175.052 174.700 0.203 0.000 1.144 165 T CA -0.921 61.265 62.100 0.143 0.000 1.010 165 T CB 1.390 70.321 68.868 0.106 0.000 1.325 165 T HN 0.010 nan 8.240 nan 0.000 0.515 166 K N 0.400 120.874 120.400 0.123 0.000 2.515 166 K HA 0.037 4.366 4.320 0.015 0.000 0.196 166 K C 0.517 177.089 176.600 -0.048 0.000 1.038 166 K CA 0.875 57.213 56.287 0.085 0.000 0.967 166 K CB -0.568 31.946 32.500 0.024 0.000 0.780 166 K HN 0.599 nan 8.250 nan 0.000 0.483 167 K N 1.451 121.856 120.400 0.009 0.000 2.570 167 K HA 0.108 4.437 4.320 0.015 0.000 0.210 167 K C -0.449 176.164 176.600 0.021 0.000 1.048 167 K CA -0.554 55.706 56.287 -0.046 0.000 1.167 167 K CB -0.372 32.138 32.500 0.018 0.000 0.892 167 K HN 0.278 nan 8.250 nan 0.000 0.480 168 Y N -0.655 119.741 120.300 0.160 0.000 2.652 168 Y HA 0.111 4.669 4.550 0.014 0.000 0.344 168 Y C 0.195 176.293 175.900 0.331 0.000 1.254 168 Y CA -1.792 56.467 58.100 0.265 0.000 1.480 168 Y CB 0.095 38.739 38.460 0.306 0.000 1.345 168 Y HN 0.019 nan 8.280 nan 0.000 0.617 169 F N 4.317 124.537 119.950 0.451 0.000 2.399 169 F HA 0.489 5.025 4.527 0.015 0.000 0.342 169 F C -1.257 174.904 175.800 0.601 0.000 1.106 169 F CA -1.272 56.951 58.000 0.372 0.000 1.196 169 F CB 0.483 39.670 39.000 0.313 0.000 1.163 169 F HN 0.521 nan 8.300 nan 0.000 0.547 170 F N 5.732 125.289 119.950 -0.656 0.000 2.630 170 F HA 0.242 4.780 4.527 0.018 0.000 0.325 170 F C -1.451 173.923 175.800 -0.709 0.000 1.184 170 F CA -1.105 56.653 58.000 -0.403 0.000 1.011 170 F CB 1.032 40.127 39.000 0.158 0.000 1.268 170 F HN 0.414 nan 8.300 nan 0.000 0.480 171 D N 5.928 125.733 120.400 -0.991 0.000 2.485 171 D HA 0.153 4.802 4.640 0.015 0.000 0.256 171 D C 0.779 176.643 176.300 -0.727 0.000 1.141 171 D CA -0.177 53.423 54.000 -0.667 0.000 0.942 171 D CB 0.783 41.430 40.800 -0.254 0.000 1.003 171 D HN 0.565 nan 8.370 nan 0.000 0.507 172 L N 2.732 123.485 121.223 -0.783 0.000 2.046 172 L HA -0.055 4.294 4.340 0.015 0.000 0.208 172 L C 1.236 177.936 176.870 -0.284 0.000 1.077 172 L CA 1.879 56.374 54.840 -0.575 0.000 0.747 172 L CB -0.232 41.707 42.059 -0.200 0.000 0.896 172 L HN 0.169 nan 8.230 nan 0.000 0.432 173 D N 0.136 120.418 120.400 -0.196 0.000 2.182 173 D HA -0.163 4.486 4.640 0.015 0.000 0.201 173 D C 2.158 178.379 176.300 -0.131 0.000 0.986 173 D CA 1.393 55.320 54.000 -0.122 0.000 0.847 173 D CB -0.186 40.567 40.800 -0.078 0.000 0.942 173 D HN 0.528 nan 8.370 nan 0.000 0.467 174 A N 0.222 122.945 122.820 -0.163 0.000 2.121 174 A HA -0.038 4.291 4.320 0.015 0.000 0.218 174 A C 1.992 179.475 177.584 -0.168 0.000 1.154 174 A CA 1.339 53.293 52.037 -0.138 0.000 0.679 174 A CB -0.093 18.837 19.000 -0.116 0.000 0.795 174 A HN 0.248 nan 8.150 nan 0.000 0.458 175 V N -4.194 115.594 119.914 -0.211 0.000 3.346 175 V HA 0.332 4.461 4.120 0.015 0.000 0.309 175 V C 0.484 176.459 176.094 -0.199 0.000 1.457 175 V CA -0.628 61.535 62.300 -0.228 0.000 1.069 175 V CB -0.697 30.957 31.823 -0.282 0.000 0.944 175 V HN 0.332 nan 8.190 nan 0.000 0.449 176 R N 1.902 122.306 120.500 -0.160 0.000 2.679 176 R HA 0.308 4.657 4.340 0.015 0.000 0.268 176 R C -0.201 176.002 176.300 -0.162 0.000 1.044 176 R CA 0.350 56.366 56.100 -0.140 0.000 1.105 176 R CB 0.484 30.719 30.300 -0.108 0.000 0.989 176 R HN 0.585 nan 8.270 nan 0.000 0.447 177 E N 4.232 124.319 120.200 -0.189 0.000 2.109 177 E HA 0.201 4.560 4.350 0.015 0.000 0.278 177 E C -2.136 174.294 176.600 -0.284 0.000 0.954 177 E CA -1.975 54.301 56.400 -0.206 0.000 0.779 177 E CB 1.348 30.933 29.700 -0.191 0.000 1.093 177 E HN 0.352 nan 8.360 nan 0.000 0.401 178 P HA -0.027 nan 4.420 nan 0.000 0.271 178 P C -1.009 176.169 177.300 -0.203 0.000 1.218 178 P CA 0.045 63.032 63.100 -0.189 0.000 0.780 178 P CB 0.565 32.221 31.700 -0.074 0.000 0.901 179 Y N 0.189 120.477 120.300 -0.020 0.000 2.316 179 Y HA 0.167 4.726 4.550 0.015 0.000 0.324 179 Y C 1.444 177.308 175.900 -0.060 0.000 1.267 179 Y CA -0.225 57.845 58.100 -0.049 0.000 1.311 179 Y CB 0.073 38.479 38.460 -0.089 0.000 1.267 179 Y HN 0.407 nan 8.280 nan 0.000 0.516 180 D N -0.450 120.006 120.400 0.094 0.000 2.363 180 D HA -0.015 4.634 4.640 0.015 0.000 0.240 180 D C 0.555 176.862 176.300 0.011 0.000 1.236 180 D CA -0.290 53.727 54.000 0.028 0.000 0.927 180 D CB 0.711 41.513 40.800 0.003 0.000 1.150 180 D HN 0.438 nan 8.370 nan 0.000 0.458 181 E N 0.054 120.251 120.200 -0.004 0.000 2.204 181 E HA -0.163 4.196 4.350 0.015 0.000 0.195 181 E C 1.640 178.215 176.600 -0.042 0.000 0.990 181 E CA 1.039 57.430 56.400 -0.015 0.000 0.821 181 E CB -0.130 29.563 29.700 -0.011 0.000 0.750 181 E HN 0.538 nan 8.360 nan 0.000 0.477 182 E N -0.135 120.034 120.200 -0.051 0.000 2.028 182 E HA -0.084 4.275 4.350 0.015 0.000 0.191 182 E C 2.175 178.694 176.600 -0.135 0.000 0.988 182 E CA 1.595 57.952 56.400 -0.072 0.000 0.799 182 E CB -0.530 29.136 29.700 -0.057 0.000 0.755 182 E HN 0.118 nan 8.360 nan 0.000 0.447 183 T N 0.798 115.241 114.554 -0.186 0.000 2.746 183 T HA -0.164 4.195 4.350 0.015 0.000 0.267 183 T C 1.809 176.169 174.700 -0.566 0.000 1.039 183 T CA 1.540 63.395 62.100 -0.407 0.000 1.142 183 T CB -0.196 68.427 68.868 -0.407 0.000 0.866 183 T HN 0.100 nan 8.240 nan 0.000 0.444 184 K N 1.218 121.428 120.400 -0.317 0.000 2.152 184 K HA -0.043 4.286 4.320 0.015 0.000 0.206 184 K C 2.367 178.883 176.600 -0.139 0.000 1.048 184 K CA 1.234 57.389 56.287 -0.220 0.000 0.933 184 K CB -0.296 32.191 32.500 -0.022 0.000 0.721 184 K HN 0.289 nan 8.250 nan 0.000 0.447 185 A N 0.831 123.582 122.820 -0.115 0.000 1.898 185 A HA -0.014 4.315 4.320 0.015 0.000 0.216 185 A C 2.339 179.890 177.584 -0.054 0.000 1.181 185 A CA 1.564 53.564 52.037 -0.062 0.000 0.620 185 A CB -0.809 18.162 19.000 -0.050 0.000 0.819 185 A HN 0.462 nan 8.150 nan 0.000 0.442 186 A N -1.180 121.578 122.820 -0.103 0.000 1.902 186 A HA -0.134 4.195 4.320 0.015 0.000 0.217 186 A C 2.139 179.775 177.584 0.086 0.000 1.181 186 A CA 1.472 53.483 52.037 -0.043 0.000 0.623 186 A CB -0.855 18.086 19.000 -0.098 0.000 0.818 186 A HN 0.695 nan 8.150 nan 0.000 0.443 187 Y N -1.462 118.759 120.300 -0.132 0.000 2.263 187 Y HA -0.146 4.413 4.550 0.015 0.000 0.292 187 Y C 2.612 178.455 175.900 -0.096 0.000 1.130 187 Y CA 0.541 58.552 58.100 -0.147 0.000 1.179 187 Y CB -0.167 38.133 38.460 -0.267 0.000 0.998 187 Y HN 0.207 nan 8.280 nan 0.000 0.532 188 M N 0.851 120.502 119.600 0.083 0.000 2.358 188 M HA -0.176 4.313 4.480 0.015 0.000 0.264 188 M C 1.897 178.213 176.300 0.027 0.000 1.064 188 M CA 1.545 56.869 55.300 0.040 0.000 1.093 188 M CB -0.676 31.936 32.600 0.021 0.000 1.401 188 M HN 0.374 nan 8.290 nan 0.000 0.440 189 K N -1.125 119.292 120.400 0.029 0.000 2.361 189 K HA 0.004 4.333 4.320 0.015 0.000 0.196 189 K C 0.260 176.869 176.600 0.015 0.000 1.039 189 K CA 0.343 56.640 56.287 0.018 0.000 1.001 189 K CB 0.062 32.571 32.500 0.014 0.000 0.795 189 K HN -0.010 nan 8.250 nan 0.000 0.495 190 D N 2.551 122.964 120.400 0.022 0.000 2.402 190 D HA 0.036 4.685 4.640 0.015 0.000 0.235 190 D C 0.512 176.803 176.300 -0.015 0.000 1.226 190 D CA 0.050 54.050 54.000 -0.001 0.000 0.918 190 D CB 1.398 42.188 40.800 -0.016 0.000 1.043 190 D HN -0.012 nan 8.370 nan 0.000 0.506 191 K N 2.985 123.378 120.400 -0.012 0.000 2.360 191 K HA -0.098 4.231 4.320 0.015 0.000 0.201 191 K C 1.571 178.158 176.600 -0.022 0.000 1.046 191 K CA 1.038 57.318 56.287 -0.013 0.000 0.940 191 K CB 0.119 32.614 32.500 -0.009 0.000 0.748 191 K HN 0.312 nan 8.250 nan 0.000 0.465 192 R N -0.434 120.047 120.500 -0.032 0.000 2.189 192 R HA 0.081 4.430 4.340 0.015 0.000 0.218 192 R C 0.084 176.352 176.300 -0.054 0.000 1.074 192 R CA 0.373 56.449 56.100 -0.040 0.000 0.991 192 R CB -0.096 30.177 30.300 -0.047 0.000 0.883 192 R HN 0.112 nan 8.270 nan 0.000 0.457 193 L N 0.892 122.075 121.223 -0.066 0.000 2.343 193 L HA 0.217 4.566 4.340 0.015 0.000 0.275 193 L C 0.096 176.941 176.870 -0.041 0.000 1.056 193 L CA -0.709 54.082 54.840 -0.082 0.000 0.804 193 L CB 1.344 43.312 42.059 -0.152 0.000 1.203 193 L HN 0.104 nan 8.230 nan 0.000 0.440 194 N N 2.806 121.488 118.700 -0.029 0.000 2.420 194 N HA 0.097 4.846 4.740 0.015 0.000 0.262 194 N C -1.857 173.660 175.510 0.011 0.000 1.144 194 N CA -1.303 51.744 53.050 -0.005 0.000 0.952 194 N CB 1.350 39.839 38.487 0.003 0.000 1.081 194 N HN 0.338 nan 8.380 nan 0.000 0.480 195 P HA -0.183 nan 4.420 nan 0.000 0.216 195 P C 0.455 177.781 177.300 0.044 0.000 1.153 195 P CA 1.340 64.457 63.100 0.029 0.000 0.858 195 P CB 0.241 31.953 31.700 0.021 0.000 0.789 196 E N -0.609 119.613 120.200 0.037 0.000 2.051 196 E HA -0.122 4.237 4.350 0.015 0.000 0.192 196 E C 2.106 178.743 176.600 0.061 0.000 0.991 196 E CA 1.364 57.789 56.400 0.042 0.000 0.799 196 E CB -0.550 29.168 29.700 0.029 0.000 0.748 196 E HN 0.199 nan 8.360 nan 0.000 0.449 197 S N 0.633 116.371 115.700 0.064 0.000 2.383 197 S HA -0.142 4.337 4.470 0.015 0.000 0.229 197 S C 2.212 176.912 174.600 0.167 0.000 1.030 197 S CA 0.943 59.198 58.200 0.091 0.000 1.002 197 S CB -0.184 63.060 63.200 0.072 0.000 0.829 197 S HN 0.061 nan 8.310 nan 0.000 0.467 198 V N 1.455 121.468 119.914 0.164 0.000 2.270 198 V HA -0.135 3.994 4.120 0.015 0.000 0.245 198 V C 2.556 178.820 176.094 0.283 0.000 1.043 198 V CA 1.927 64.379 62.300 0.253 0.000 1.014 198 V CB -0.624 31.279 31.823 0.134 0.000 0.645 198 V HN 0.354 nan 8.190 nan 0.000 0.447 199 E N 0.499 120.793 120.200 0.157 0.000 2.150 199 E HA -0.170 4.189 4.350 0.015 0.000 0.193 199 E C 2.102 178.760 176.600 0.096 0.000 0.985 199 E CA 1.277 57.747 56.400 0.118 0.000 0.814 199 E CB -0.221 29.520 29.700 0.068 0.000 0.752 199 E HN 0.531 nan 8.360 nan 0.000 0.466 200 K N -0.747 119.704 120.400 0.085 0.000 2.288 200 K HA 0.141 4.470 4.320 0.015 0.000 0.201 200 K C 0.757 177.365 176.600 0.013 0.000 1.048 200 K CA 0.553 56.863 56.287 0.039 0.000 0.956 200 K CB 0.068 32.586 32.500 0.030 0.000 0.746 200 K HN 0.251 nan 8.250 nan 0.000 0.461 201 G N 1.512 110.343 108.800 0.052 0.000 2.592 201 G HA2 -0.220 3.749 3.960 0.015 0.000 0.684 201 G HA3 -0.220 3.749 3.960 0.015 0.000 0.684 201 G C -1.307 173.505 174.900 -0.147 0.000 1.291 201 G CA -0.636 44.387 45.100 -0.128 0.000 0.891 201 G HN 0.330 nan 8.290 nan 0.000 0.544 202 R N -0.087 120.206 120.500 -0.346 0.000 2.540 202 R HA 0.650 4.999 4.340 0.015 0.000 0.287 202 R C 0.332 176.582 176.300 -0.082 0.000 0.980 202 R CA -0.773 55.230 56.100 -0.161 0.000 0.966 202 R CB 0.983 31.160 30.300 -0.204 0.000 1.106 202 R HN 0.577 nan 8.270 nan 0.000 0.480 203 N N 3.120 121.822 118.700 0.003 0.000 2.412 203 N HA -0.021 4.728 4.740 0.015 0.000 0.258 203 N C -1.462 174.067 175.510 0.032 0.000 1.236 203 N CA -1.290 51.785 53.050 0.042 0.000 0.882 203 N CB 0.900 39.444 38.487 0.096 0.000 1.066 203 N HN 0.566 nan 8.380 nan 0.000 0.465 204 P HA -0.066 nan 4.420 nan 0.000 0.234 204 P C 0.070 177.465 177.300 0.158 0.000 1.167 204 P CA 0.677 63.784 63.100 0.011 0.000 0.763 204 P CB -0.286 31.330 31.700 -0.141 0.000 0.835 205 T N -0.951 113.724 114.554 0.202 0.000 0.541 205 T HA -0.194 4.165 4.350 0.015 0.000 0.774 205 T C 0.450 175.348 174.700 0.330 0.000 0.992 205 T CA 0.551 62.782 62.100 0.218 0.000 4.077 205 T CB -2.292 66.669 68.868 0.155 0.000 2.303 205 T HN 0.488 nan 8.240 nan 0.000 0.398 206 N N -0.288 118.510 118.700 0.164 0.000 2.322 206 N HA 0.418 5.167 4.740 0.015 0.000 0.216 206 N C -0.190 175.236 175.510 -0.139 0.000 1.144 206 N CA -0.626 52.427 53.050 0.005 0.000 0.830 206 N CB 0.575 39.035 38.487 -0.044 0.000 1.034 206 N HN 0.558 nan 8.380 nan 0.000 0.484 207 V N 1.803 121.745 119.914 0.048 0.000 2.409 207 V HA 0.263 4.392 4.120 0.015 0.000 0.290 207 V C -1.157 175.133 176.094 0.326 0.000 1.017 207 V CA -0.741 61.593 62.300 0.056 0.000 0.841 207 V CB 0.449 32.306 31.823 0.056 0.000 1.003 207 V HN 0.275 nan 8.190 nan 0.000 0.426 208 W N 4.281 125.628 121.300 0.078 0.000 2.329 208 W HA 0.572 5.242 4.660 0.017 0.000 0.312 208 W C 0.427 177.045 176.519 0.164 0.000 1.054 208 W CA -1.573 55.819 57.345 0.079 0.000 1.245 208 W CB 0.832 30.302 29.460 0.017 0.000 1.255 208 W HN 0.397 nan 8.180 nan 0.000 0.436 209 R N 3.875 124.572 120.500 0.328 0.000 2.408 209 R HA 0.486 4.835 4.340 0.015 0.000 0.308 209 R C -0.031 176.436 176.300 0.279 0.000 1.210 209 R CA -0.008 56.257 56.100 0.275 0.000 1.115 209 R CB 0.239 30.640 30.300 0.169 0.000 1.127 209 R HN 0.339 nan 8.270 nan 0.000 0.523 210 M N 0.497 120.359 119.600 0.436 0.000 2.457 210 M HA 0.333 4.822 4.480 0.015 0.000 0.300 210 M C -0.479 176.177 176.300 0.593 0.000 1.141 210 M CA -0.747 54.789 55.300 0.394 0.000 0.901 210 M CB 2.634 35.371 32.600 0.229 0.000 1.687 210 M HN 0.265 nan 8.290 nan 0.000 0.449 211 S N 1.341 117.268 115.700 0.379 0.000 2.584 211 S HA 0.484 4.963 4.470 0.015 0.000 0.273 211 S C 0.095 174.930 174.600 0.392 0.000 1.311 211 S CA -0.749 57.653 58.200 0.336 0.000 1.034 211 S CB 0.924 64.232 63.200 0.180 0.000 0.939 211 S HN 0.538 nan 8.310 nan 0.000 0.513 212 R N 0.581 121.233 120.500 0.254 0.000 2.574 212 R HA 0.430 4.779 4.340 0.015 0.000 0.266 212 R C -0.231 176.131 176.300 0.103 0.000 1.157 212 R CA -0.595 55.622 56.100 0.195 0.000 1.187 212 R CB 0.233 30.440 30.300 -0.155 0.000 1.179 212 R HN 0.490 nan 8.270 nan 0.000 0.600 213 L N 1.879 123.141 121.223 0.064 0.000 2.375 213 L HA 0.205 4.554 4.340 0.015 0.000 0.271 213 L C 0.453 177.318 176.870 -0.008 0.000 1.107 213 L CA -0.639 54.212 54.840 0.018 0.000 0.806 213 L CB 0.548 42.606 42.059 -0.001 0.000 1.146 213 L HN 0.754 nan 8.230 nan 0.000 0.447 214 N N 0.907 119.601 118.700 -0.010 0.000 2.518 214 N HA 0.175 4.924 4.740 0.015 0.000 0.284 214 N C 0.734 176.237 175.510 -0.013 0.000 1.230 214 N CA -0.309 52.733 53.050 -0.013 0.000 0.941 214 N CB 1.374 39.858 38.487 -0.006 0.000 1.219 214 N HN 0.598 nan 8.380 nan 0.000 0.560 215 G N -0.407 108.387 108.800 -0.009 0.000 2.498 215 G HA2 -0.210 3.759 3.960 0.015 0.000 0.219 215 G HA3 -0.210 3.759 3.960 0.015 0.000 0.219 215 G C 0.669 175.568 174.900 -0.001 0.000 1.119 215 G CA 0.299 45.397 45.100 -0.003 0.000 0.766 215 G HN 0.679 nan 8.290 nan 0.000 0.552 216 N N 0.241 118.938 118.700 -0.005 0.000 2.235 216 N HA 0.070 4.819 4.740 0.015 0.000 0.209 216 N C 0.488 175.987 175.510 -0.018 0.000 1.122 216 N CA -0.027 53.020 53.050 -0.006 0.000 0.845 216 N CB 0.756 39.241 38.487 -0.004 0.000 1.004 216 N HN 0.140 nan 8.380 nan 0.000 0.499 217 S N 0.612 116.295 115.700 -0.028 0.000 2.562 217 S HA 0.208 4.687 4.470 0.015 0.000 0.281 217 S C 1.609 176.158 174.600 -0.084 0.000 1.333 217 S CA -0.477 57.690 58.200 -0.056 0.000 1.052 217 S CB 0.705 63.868 63.200 -0.061 0.000 0.884 217 S HN 0.148 nan 8.310 nan 0.000 0.506 218 L N 3.419 124.566 121.223 -0.127 0.000 2.056 218 L HA -0.070 4.279 4.340 0.015 0.000 0.207 218 L C 2.447 179.077 176.870 -0.400 0.000 1.078 218 L CA 1.615 56.346 54.840 -0.182 0.000 0.749 218 L CB -0.445 41.505 42.059 -0.181 0.000 0.901 218 L HN 0.848 nan 8.230 nan 0.000 0.433 219 E N 0.285 120.176 120.200 -0.515 0.000 2.511 219 E HA -0.124 4.235 4.350 0.015 0.000 0.196 219 E C 0.900 177.273 176.600 -0.379 0.000 1.066 219 E CA -0.309 55.556 56.400 -0.892 0.000 0.871 219 E CB -0.007 29.335 29.700 -0.597 0.000 0.863 219 E HN 0.156 nan 8.360 nan 0.000 0.520 220 R N 1.125 121.537 120.500 -0.146 0.000 2.522 220 R HA 0.009 4.358 4.340 0.015 0.000 0.284 220 R C 0.806 177.195 176.300 0.148 0.000 1.032 220 R CA 0.595 56.695 56.100 0.001 0.000 1.049 220 R CB 1.123 31.424 30.300 0.002 0.000 0.956 220 R HN 0.199 nan 8.270 nan 0.000 0.422 221 V N 1.164 121.140 119.914 0.103 0.000 3.502 221 V HA 0.478 4.607 4.120 0.015 0.000 0.288 221 V C 0.899 177.049 176.094 0.094 0.000 1.461 221 V CA 0.726 63.113 62.300 0.146 0.000 1.029 221 V CB 0.401 32.303 31.823 0.132 0.000 0.843 221 V HN 0.907 nan 8.190 nan 0.000 0.438 222 G N 0.086 108.885 108.800 -0.002 0.000 2.253 222 G HA2 -0.209 3.760 3.960 0.015 0.000 0.209 222 G HA3 -0.209 3.760 3.960 0.015 0.000 0.209 222 G C 0.148 175.006 174.900 -0.070 0.000 0.997 222 G CA 0.194 45.329 45.100 0.059 0.000 0.640 222 G HN 0.795 nan 8.290 nan 0.000 0.496 223 H N 3.306 122.080 119.070 -0.493 0.000 2.848 223 H HA 0.254 4.819 4.556 0.016 0.000 0.317 223 H C -0.473 174.775 175.328 -0.133 0.000 1.046 223 H CA -0.338 55.485 56.048 -0.376 0.000 1.470 223 H CB 1.745 31.187 29.762 -0.533 0.000 1.483 223 H HN 0.176 nan 8.280 nan 0.000 0.548 224 P HA -0.122 nan 4.420 nan 0.000 0.218 224 P C 0.733 178.101 177.300 0.113 0.000 1.148 224 P CA 1.406 64.522 63.100 0.026 0.000 0.822 224 P CB 0.208 31.886 31.700 -0.037 0.000 0.784 225 T N -4.141 110.590 114.554 0.294 0.000 3.293 225 T HA 0.178 4.537 4.350 0.015 0.000 0.276 225 T C 0.491 175.215 174.700 0.039 0.000 1.003 225 T CA -0.598 61.587 62.100 0.142 0.000 0.916 225 T CB -0.506 68.439 68.868 0.128 0.000 1.134 225 T HN 0.052 nan 8.240 nan 0.000 0.530 226 Q N 2.118 121.934 119.800 0.027 0.000 2.283 226 Q HA 0.089 4.438 4.340 0.015 0.000 0.301 226 Q C -0.529 175.444 176.000 -0.045 0.000 1.063 226 Q CA 0.431 56.178 55.803 -0.093 0.000 0.952 226 Q CB 0.476 29.172 28.738 -0.071 0.000 1.166 226 Q HN 0.453 nan 8.270 nan 0.000 0.381 227 K N 5.788 126.136 120.400 -0.087 0.000 2.143 227 K HA 0.419 4.748 4.320 0.015 0.000 0.272 227 K C -2.288 174.293 176.600 -0.032 0.000 1.001 227 K CA -1.850 54.422 56.287 -0.024 0.000 0.915 227 K CB 1.004 33.393 32.500 -0.186 0.000 1.047 227 K HN 0.528 nan 8.250 nan 0.000 0.458 228 P HA -0.000 nan 4.420 nan 0.000 0.275 228 P C -0.102 177.148 177.300 -0.083 0.000 1.228 228 P CA -0.031 63.053 63.100 -0.027 0.000 0.786 228 P CB 1.304 33.025 31.700 0.035 0.000 0.927 229 A N 3.549 126.314 122.820 -0.092 0.000 1.978 229 A HA -0.147 4.182 4.320 0.015 0.000 0.220 229 A C 2.246 179.765 177.584 -0.108 0.000 1.170 229 A CA 2.115 54.092 52.037 -0.100 0.000 0.636 229 A CB -1.504 17.431 19.000 -0.108 0.000 0.810 229 A HN 0.601 nan 8.150 nan 0.000 0.448 230 A N -0.655 122.097 122.820 -0.113 0.000 1.908 230 A HA -0.067 4.262 4.320 0.015 0.000 0.218 230 A C 2.361 179.838 177.584 -0.180 0.000 1.181 230 A CA 1.926 53.881 52.037 -0.138 0.000 0.627 230 A CB -1.071 17.861 19.000 -0.114 0.000 0.818 230 A HN 0.898 nan 8.150 nan 0.000 0.445 231 V N 0.273 120.072 119.914 -0.192 0.000 2.358 231 V HA -0.158 3.971 4.120 0.015 0.000 0.246 231 V C 2.156 178.230 176.094 -0.035 0.000 1.047 231 V CA 1.966 64.158 62.300 -0.179 0.000 1.035 231 V CB -0.465 31.129 31.823 -0.381 0.000 0.658 231 V HN 0.496 nan 8.190 nan 0.000 0.452 232 I N 0.336 120.891 120.570 -0.024 0.000 2.315 232 I HA -0.159 4.020 4.170 0.015 0.000 0.248 232 I C 2.499 178.593 176.117 -0.038 0.000 1.117 232 I CA 1.505 62.816 61.300 0.019 0.000 1.404 232 I CB -1.605 36.388 38.000 -0.011 0.000 1.071 232 I HN 0.473 nan 8.210 nan 0.000 0.419 233 E N 0.668 120.814 120.200 -0.091 0.000 2.058 233 E HA -0.253 4.106 4.350 0.015 0.000 0.194 233 E C 2.324 178.838 176.600 -0.145 0.000 0.997 233 E CA 1.184 57.516 56.400 -0.112 0.000 0.801 233 E CB -0.223 29.399 29.700 -0.130 0.000 0.746 233 E HN 0.378 nan 8.360 nan 0.000 0.450 234 R N 0.940 121.308 120.500 -0.219 0.000 2.091 234 R HA -0.149 4.200 4.340 0.015 0.000 0.238 234 R C 2.324 178.507 176.300 -0.194 0.000 1.136 234 R CA 1.087 56.991 56.100 -0.327 0.000 0.959 234 R CB -0.172 29.704 30.300 -0.706 0.000 0.856 234 R HN 0.145 nan 8.270 nan 0.000 0.437 235 L N -0.134 121.051 121.223 -0.064 0.000 2.027 235 L HA -0.153 4.196 4.340 0.015 0.000 0.206 235 L C 2.418 179.261 176.870 -0.046 0.000 1.074 235 L CA 0.941 55.777 54.840 -0.007 0.000 0.745 235 L CB -0.344 41.752 42.059 0.061 0.000 0.898 235 L HN 0.085 nan 8.230 nan 0.000 0.433 236 V N -0.145 119.747 119.914 -0.037 0.000 2.343 236 V HA -0.277 3.852 4.120 0.015 0.000 0.247 236 V C 2.590 178.667 176.094 -0.029 0.000 1.051 236 V CA 1.771 64.052 62.300 -0.031 0.000 1.036 236 V CB -0.618 31.184 31.823 -0.035 0.000 0.654 236 V HN 0.403 nan 8.190 nan 0.000 0.451 237 R N 0.023 120.486 120.500 -0.062 0.000 2.092 237 R HA -0.035 4.314 4.340 0.015 0.000 0.231 237 R C 2.274 178.543 176.300 -0.050 0.000 1.119 237 R CA 1.449 57.515 56.100 -0.057 0.000 0.970 237 R CB -0.419 29.816 30.300 -0.108 0.000 0.864 237 R HN 0.535 nan 8.270 nan 0.000 0.440 238 A N 0.215 122.962 122.820 -0.122 0.000 2.030 238 A HA 0.107 4.436 4.320 0.015 0.000 0.215 238 A C 1.688 179.226 177.584 -0.077 0.000 1.164 238 A CA 0.516 52.407 52.037 -0.244 0.000 0.697 238 A CB 0.197 18.988 19.000 -0.348 0.000 0.827 238 A HN 0.147 nan 8.150 nan 0.000 0.457 239 L N 0.175 121.419 121.223 0.034 0.000 2.728 239 L HA 0.207 4.556 4.340 0.015 0.000 0.238 239 L C 0.431 177.500 176.870 0.332 0.000 1.143 239 L CA 0.286 55.221 54.840 0.158 0.000 0.937 239 L CB 0.161 42.150 42.059 -0.118 0.000 1.225 239 L HN 0.418 nan 8.230 nan 0.000 0.507 240 S N -1.478 114.388 115.700 0.277 0.000 2.556 240 S HA 0.512 4.991 4.470 0.015 0.000 0.271 240 S C -0.763 173.701 174.600 -0.227 0.000 1.135 240 S CA -0.865 57.323 58.200 -0.019 0.000 0.858 240 S CB 1.515 64.649 63.200 -0.109 0.000 1.114 240 S HN 0.310 nan 8.310 nan 0.000 0.468 241 H N -0.867 117.825 119.070 -0.629 0.000 2.496 241 H HA 0.750 5.313 4.556 0.013 0.000 0.342 241 H C -3.127 172.062 175.328 -0.232 0.000 1.170 241 H CA -2.329 53.368 56.048 -0.584 0.000 1.274 241 H CB -0.322 28.913 29.762 -0.878 0.000 1.538 241 H HN 0.321 nan 8.280 nan 0.000 0.542 242 P HA 0.019 nan 4.420 nan 0.000 0.265 242 P C 0.936 178.208 177.300 -0.046 0.000 1.187 242 P CA 1.849 64.925 63.100 -0.039 0.000 0.766 242 P CB 0.623 32.332 31.700 0.015 0.000 0.820 243 G N 1.451 110.213 108.800 -0.063 0.000 2.179 243 G HA2 -0.242 3.727 3.960 0.015 0.000 0.260 243 G HA3 -0.242 3.727 3.960 0.015 0.000 0.260 243 G C 0.399 175.230 174.900 -0.116 0.000 0.977 243 G CA 0.399 45.468 45.100 -0.051 0.000 0.641 243 G HN 0.795 nan 8.290 nan 0.000 0.533 244 S N -0.672 114.861 115.700 -0.278 0.000 2.707 244 S HA 0.744 5.223 4.470 0.015 0.000 0.276 244 S C 0.102 174.574 174.600 -0.213 0.000 1.179 244 S CA 0.341 58.322 58.200 -0.366 0.000 0.992 244 S CB 1.839 64.484 63.200 -0.924 0.000 1.030 244 S HN 0.547 nan 8.310 nan 0.000 0.554 245 T N 1.493 115.953 114.554 -0.156 0.000 2.799 245 T HA 0.520 4.879 4.350 0.015 0.000 0.286 245 T C -0.560 174.096 174.700 -0.074 0.000 0.973 245 T CA -0.533 61.511 62.100 -0.094 0.000 1.035 245 T CB 0.920 69.752 68.868 -0.060 0.000 0.932 245 T HN 0.516 nan 8.240 nan 0.000 0.469 246 V N 4.731 124.617 119.914 -0.046 0.000 2.417 246 V HA 0.516 4.645 4.120 0.015 0.000 0.291 246 V C -0.384 175.703 176.094 -0.012 0.000 1.024 246 V CA -0.867 61.419 62.300 -0.023 0.000 0.861 246 V CB 1.426 33.246 31.823 -0.006 0.000 0.985 246 V HN 0.666 nan 8.190 nan 0.000 0.436 247 L N 4.250 125.455 121.223 -0.030 0.000 2.329 247 L HA 0.805 5.154 4.340 0.015 0.000 0.279 247 L C -0.890 175.902 176.870 -0.129 0.000 1.014 247 L CA 0.201 55.008 54.840 -0.054 0.000 0.814 247 L CB 1.845 43.882 42.059 -0.036 0.000 1.257 247 L HN 0.681 nan 8.230 nan 0.000 0.424 248 D N 3.541 123.853 120.400 -0.147 0.000 2.479 248 D HA 0.217 4.866 4.640 0.015 0.000 0.246 248 D C -0.315 175.810 176.300 -0.291 0.000 1.336 248 D CA -0.285 53.547 54.000 -0.280 0.000 0.967 248 D CB 0.676 41.401 40.800 -0.125 0.000 1.275 248 D HN 0.400 nan 8.370 nan 0.000 0.577 249 F N 1.576 121.323 119.950 -0.338 0.000 2.693 249 F HA 0.450 4.986 4.527 0.015 0.000 0.303 249 F C 0.025 175.387 175.800 -0.731 0.000 1.097 249 F CA -0.673 57.008 58.000 -0.533 0.000 1.330 249 F CB -0.233 38.389 39.000 -0.632 0.000 1.067 249 F HN 0.006 nan 8.300 nan 0.000 0.565 250 F N 0.305 120.125 119.950 -0.215 0.000 2.688 250 F HA 0.608 5.144 4.527 0.015 0.000 0.376 250 F C 1.589 177.249 175.800 -0.235 0.000 1.428 250 F CA -1.224 56.662 58.000 -0.191 0.000 1.156 250 F CB 0.005 38.877 39.000 -0.213 0.000 1.141 250 F HN 0.079 nan 8.300 nan 0.000 0.521 251 A N 0.290 122.999 122.820 -0.186 0.000 2.042 251 A HA 0.085 4.414 4.320 0.015 0.000 0.222 251 A C 2.402 179.935 177.584 -0.086 0.000 1.167 251 A CA 1.981 53.908 52.037 -0.183 0.000 0.649 251 A CB -1.088 17.713 19.000 -0.332 0.000 0.809 251 A HN 0.838 nan 8.150 nan 0.000 0.457 252 G N -0.841 107.910 108.800 -0.082 0.000 2.686 252 G HA2 -0.473 3.496 3.960 0.015 0.000 0.329 252 G HA3 -0.473 3.496 3.960 0.015 0.000 0.329 252 G C 1.596 176.590 174.900 0.157 0.000 1.187 252 G CA 2.315 47.353 45.100 -0.102 0.000 0.965 252 G HN 1.766 nan 8.290 nan 0.000 0.549 253 S N 1.113 116.710 115.700 -0.170 0.000 2.527 253 S HA 0.392 4.871 4.470 0.015 0.000 0.222 253 S C 2.259 176.981 174.600 0.202 0.000 0.985 253 S CA 1.373 59.563 58.200 -0.017 0.000 0.921 253 S CB 0.204 63.287 63.200 -0.194 0.000 0.772 253 S HN 2.792 nan 8.310 nan 0.000 0.529 254 G N 0.551 109.533 108.800 0.304 0.000 2.136 254 G HA2 -0.299 3.670 3.960 0.015 0.000 0.242 254 G HA3 -0.299 3.670 3.960 0.015 0.000 0.242 254 G C 0.679 175.603 174.900 0.039 0.000 0.989 254 G CA 0.359 45.651 45.100 0.321 0.000 0.682 254 G HN 0.976 nan 8.290 nan 0.000 0.522 255 V N 0.389 120.303 119.914 0.001 0.000 2.469 255 V HA -0.156 3.973 4.120 0.015 0.000 0.251 255 V C 2.678 178.739 176.094 -0.055 0.000 1.064 255 V CA 3.474 65.745 62.300 -0.048 0.000 1.066 255 V CB -0.538 31.241 31.823 -0.072 0.000 0.667 255 V HN 0.536 nan 8.190 nan 0.000 0.461 256 T N 0.457 114.998 114.554 -0.021 0.000 2.788 256 T HA -0.102 4.257 4.350 0.015 0.000 0.268 256 T C 1.978 176.674 174.700 -0.007 0.000 1.044 256 T CA 1.615 63.711 62.100 -0.007 0.000 1.139 256 T CB -0.459 68.420 68.868 0.019 0.000 0.867 256 T HN 0.712 nan 8.240 nan 0.000 0.454 257 A N 1.578 124.389 122.820 -0.015 0.000 1.898 257 A HA -0.046 4.283 4.320 0.015 0.000 0.216 257 A C 2.291 179.729 177.584 -0.244 0.000 1.181 257 A CA 1.527 53.521 52.037 -0.071 0.000 0.620 257 A CB -0.548 18.356 19.000 -0.161 0.000 0.819 257 A HN 0.400 nan 8.150 nan 0.000 0.442 258 R N -0.235 120.112 120.500 -0.255 0.000 2.091 258 R HA -0.114 4.235 4.340 0.015 0.000 0.238 258 R C 1.903 178.084 176.300 -0.197 0.000 1.136 258 R CA 1.907 57.858 56.100 -0.248 0.000 0.959 258 R CB -0.409 29.802 30.300 -0.149 0.000 0.856 258 R HN 0.308 nan 8.270 nan 0.000 0.437 259 V N 1.062 120.897 119.914 -0.132 0.000 2.358 259 V HA -0.205 3.924 4.120 0.015 0.000 0.246 259 V C 2.533 178.572 176.094 -0.092 0.000 1.047 259 V CA 1.840 64.078 62.300 -0.103 0.000 1.035 259 V CB -0.729 31.049 31.823 -0.074 0.000 0.658 259 V HN 0.543 nan 8.190 nan 0.000 0.452 260 A N 0.024 122.807 122.820 -0.062 0.000 1.883 260 A HA -0.203 4.126 4.320 0.015 0.000 0.217 260 A C 2.189 179.774 177.584 0.002 0.000 1.186 260 A CA 2.072 54.120 52.037 0.018 0.000 0.624 260 A CB -0.563 18.523 19.000 0.144 0.000 0.822 260 A HN 0.499 nan 8.150 nan 0.000 0.444 261 I N -0.519 119.918 120.570 -0.222 0.000 2.142 261 I HA -0.338 3.842 4.170 0.015 0.000 0.240 261 I C 2.808 178.777 176.117 -0.246 0.000 1.078 261 I CA 1.751 62.809 61.300 -0.404 0.000 1.343 261 I CB -0.500 36.977 38.000 -0.871 0.000 1.046 261 I HN 0.439 nan 8.210 nan 0.000 0.405 262 Q N 0.257 119.923 119.800 -0.224 0.000 2.181 262 Q HA -0.195 4.154 4.340 0.015 0.000 0.205 262 Q C 1.391 177.340 176.000 -0.085 0.000 0.980 262 Q CA 1.050 56.767 55.803 -0.145 0.000 0.862 262 Q CB -0.031 28.630 28.738 -0.129 0.000 0.905 262 Q HN 0.450 nan 8.270 nan 0.000 0.429 263 E N -0.851 119.308 120.200 -0.069 0.000 2.463 263 E HA 0.098 4.457 4.350 0.015 0.000 0.193 263 E C 0.758 177.347 176.600 -0.018 0.000 1.041 263 E CA 0.470 56.844 56.400 -0.043 0.000 0.879 263 E CB 0.819 30.491 29.700 -0.046 0.000 0.997 263 E HN 0.453 nan 8.360 nan 0.000 0.478 264 G N 2.055 110.855 108.800 0.000 0.000 2.147 264 G HA2 -0.311 3.658 3.960 0.015 0.000 0.244 264 G HA3 -0.311 3.658 3.960 0.015 0.000 0.244 264 G C 0.241 175.155 174.900 0.022 0.000 1.005 264 G CA 0.340 45.456 45.100 0.026 0.000 0.713 264 G HN 0.123 nan 8.290 nan 0.000 0.515 265 R N -0.157 120.364 120.500 0.035 0.000 2.758 265 R HA 0.658 5.007 4.340 0.015 0.000 0.265 265 R C 0.361 176.673 176.300 0.021 0.000 1.016 265 R CA -0.845 55.254 56.100 -0.002 0.000 1.040 265 R CB 0.431 30.716 30.300 -0.025 0.000 1.152 265 R HN 0.202 nan 8.270 nan 0.000 0.503 266 N N -0.566 118.077 118.700 -0.096 0.000 2.476 266 N HA 0.458 5.207 4.740 0.015 0.000 0.275 266 N C -0.870 174.551 175.510 -0.149 0.000 1.190 266 N CA -0.297 52.592 53.050 -0.270 0.000 0.977 266 N CB 1.604 39.977 38.487 -0.191 0.000 1.200 266 N HN 0.626 nan 8.380 nan 0.000 0.515 267 S N -0.686 114.917 115.700 -0.162 0.000 2.550 267 S HA 0.652 5.131 4.470 0.015 0.000 0.270 267 S C -1.153 173.534 174.600 0.145 0.000 1.145 267 S CA -0.879 57.378 58.200 0.095 0.000 0.852 267 S CB 0.945 64.326 63.200 0.302 0.000 1.119 267 S HN 0.382 nan 8.310 nan 0.000 0.465 268 I N 1.412 122.054 120.570 0.121 0.000 2.468 268 I HA 0.441 4.620 4.170 0.015 0.000 0.285 268 I C -1.159 175.046 176.117 0.148 0.000 1.039 268 I CA -0.488 60.887 61.300 0.125 0.000 1.074 268 I CB 1.689 39.638 38.000 -0.085 0.000 1.228 268 I HN 0.730 nan 8.210 nan 0.000 0.436 269 C N 4.110 123.593 119.300 0.305 0.000 2.364 269 C HA 0.770 5.239 4.460 0.015 0.000 0.324 269 C C 0.335 175.514 174.990 0.314 0.000 1.234 269 C CA -0.500 58.709 59.018 0.319 0.000 1.417 269 C CB 1.266 29.365 27.740 0.598 0.000 2.101 269 C HN 0.812 nan 8.230 nan 0.000 0.466 270 T N -0.355 114.205 114.554 0.009 0.000 2.903 270 T HA 0.747 5.106 4.350 0.015 0.000 0.299 270 T C -1.636 172.806 174.700 -0.429 0.000 1.093 270 T CA -0.398 61.647 62.100 -0.090 0.000 1.002 270 T CB 2.231 71.156 68.868 0.095 0.000 1.127 270 T HN 0.687 nan 8.240 nan 0.000 0.488 271 D N 0.035 120.141 120.400 -0.491 0.000 2.753 271 D HA 0.498 5.147 4.640 0.015 0.000 0.224 271 D C 0.719 176.995 176.300 -0.041 0.000 1.213 271 D CA -0.580 53.216 54.000 -0.339 0.000 0.833 271 D CB 2.477 42.901 40.800 -0.625 0.000 1.607 271 D HN 0.675 nan 8.370 nan 0.000 0.463 272 A N 1.648 124.501 122.820 0.055 0.000 2.119 272 A HA 0.339 4.668 4.320 0.015 0.000 0.217 272 A C 1.014 178.666 177.584 0.112 0.000 1.153 272 A CA 1.064 53.156 52.037 0.091 0.000 0.692 272 A CB -0.122 18.942 19.000 0.106 0.000 0.799 272 A HN 0.506 nan 8.150 nan 0.000 0.458 273 A N 0.273 123.181 122.820 0.146 0.000 2.362 273 A HA 0.551 4.880 4.320 0.015 0.000 0.276 273 A C -1.301 176.395 177.584 0.187 0.000 1.153 273 A CA -1.270 50.862 52.037 0.158 0.000 0.813 273 A CB 0.307 19.419 19.000 0.186 0.000 1.081 273 A HN 0.138 nan 8.150 nan 0.000 0.507 274 P HA -0.148 nan 4.420 nan 0.000 0.218 274 P C 1.467 178.808 177.300 0.067 0.000 1.148 274 P CA 0.874 64.032 63.100 0.097 0.000 0.822 274 P CB 0.179 31.908 31.700 0.048 0.000 0.784 275 V N -0.933 118.989 119.914 0.014 0.000 3.026 275 V HA -0.215 3.914 4.120 0.015 0.000 0.265 275 V C 1.860 177.820 176.094 -0.223 0.000 1.121 275 V CA 1.254 63.453 62.300 -0.169 0.000 1.142 275 V CB -1.409 30.262 31.823 -0.253 0.000 0.730 275 V HN -0.014 nan 8.190 nan 0.000 0.503 276 F N 1.850 121.782 119.950 -0.028 0.000 2.126 276 F HA -0.199 4.337 4.527 0.015 0.000 0.299 276 F C 2.261 178.144 175.800 0.140 0.000 1.096 276 F CA 2.471 60.565 58.000 0.157 0.000 1.255 276 F CB -0.526 38.612 39.000 0.230 0.000 0.997 276 F HN 0.209 nan 8.300 nan 0.000 0.479 277 K N 0.394 120.698 120.400 -0.160 0.000 2.152 277 K HA -0.262 4.067 4.320 0.015 0.000 0.206 277 K C 2.230 178.708 176.600 -0.204 0.000 1.048 277 K CA 1.776 57.936 56.287 -0.211 0.000 0.933 277 K CB -0.385 32.128 32.500 0.022 0.000 0.721 277 K HN 0.547 nan 8.250 nan 0.000 0.447 278 E N -0.673 119.406 120.200 -0.202 0.000 2.072 278 E HA -0.199 4.160 4.350 0.015 0.000 0.191 278 E C 1.629 178.157 176.600 -0.119 0.000 0.985 278 E CA 1.142 57.425 56.400 -0.194 0.000 0.801 278 E CB -0.073 29.457 29.700 -0.283 0.000 0.750 278 E HN 0.358 nan 8.360 nan 0.000 0.452 279 Y N -0.735 119.540 120.300 -0.041 0.000 2.200 279 Y HA -0.190 4.368 4.550 0.014 0.000 0.290 279 Y C 2.159 177.984 175.900 -0.125 0.000 1.137 279 Y CA 1.079 59.168 58.100 -0.018 0.000 1.163 279 Y CB -1.179 37.360 38.460 0.132 0.000 0.988 279 Y HN 0.230 nan 8.280 nan 0.000 0.518 280 Y N 1.171 121.304 120.300 -0.278 0.000 2.128 280 Y HA -0.319 4.240 4.550 0.015 0.000 0.284 280 Y C 2.356 178.029 175.900 -0.378 0.000 1.154 280 Y CA 2.089 59.919 58.100 -0.450 0.000 1.149 280 Y CB -0.420 37.480 38.460 -0.934 0.000 0.976 280 Y HN 0.185 nan 8.280 nan 0.000 0.505 281 Q N -0.207 119.516 119.800 -0.129 0.000 2.170 281 Q HA -0.225 4.124 4.340 0.015 0.000 0.203 281 Q C 2.231 178.099 176.000 -0.219 0.000 0.976 281 Q CA 1.673 57.391 55.803 -0.143 0.000 0.858 281 Q CB -0.168 28.506 28.738 -0.107 0.000 0.907 281 Q HN 0.429 nan 8.270 nan 0.000 0.433 282 K N 0.340 120.606 120.400 -0.224 0.000 2.062 282 K HA -0.147 4.182 4.320 0.015 0.000 0.205 282 K C 2.122 178.282 176.600 -0.733 0.000 1.051 282 K CA 0.860 56.918 56.287 -0.380 0.000 0.941 282 K CB 0.252 32.643 32.500 -0.182 0.000 0.719 282 K HN 0.087 nan 8.250 nan 0.000 0.440 283 Q N 0.686 120.217 119.800 -0.449 0.000 2.135 283 Q HA -0.159 4.190 4.340 0.015 0.000 0.204 283 Q C 2.188 177.971 176.000 -0.362 0.000 0.981 283 Q CA 1.241 56.847 55.803 -0.327 0.000 0.856 283 Q CB -0.181 28.406 28.738 -0.251 0.000 0.902 283 Q HN 0.405 nan 8.270 nan 0.000 0.425 284 L N 0.615 121.614 121.223 -0.373 0.000 2.083 284 L HA -0.182 4.167 4.340 0.015 0.000 0.209 284 L C 2.648 179.401 176.870 -0.196 0.000 1.083 284 L CA 1.762 56.455 54.840 -0.245 0.000 0.752 284 L CB -1.131 40.832 42.059 -0.161 0.000 0.899 284 L HN 0.336 nan 8.230 nan 0.000 0.433 285 T N -2.611 111.757 114.554 -0.310 0.000 2.929 285 T HA -0.169 4.190 4.350 0.015 0.000 0.271 285 T C 1.528 176.146 174.700 -0.136 0.000 1.085 285 T CA 0.911 62.868 62.100 -0.238 0.000 1.125 285 T CB -0.479 68.211 68.868 -0.296 0.000 0.874 285 T HN 0.101 nan 8.240 nan 0.000 0.494 286 F N 1.188 121.099 119.950 -0.065 0.000 2.502 286 F HA 0.336 4.871 4.527 0.012 0.000 0.298 286 F C 2.025 177.782 175.800 -0.072 0.000 1.111 286 F CA -0.542 57.418 58.000 -0.067 0.000 1.445 286 F CB -0.721 38.228 39.000 -0.085 0.000 1.081 286 F HN 0.199 nan 8.300 nan 0.000 0.558 287 L N -0.561 120.702 121.223 0.067 0.000 2.049 287 L HA -0.083 4.266 4.340 0.015 0.000 0.203 287 L C 1.753 178.647 176.870 0.041 0.000 1.074 287 L CA 0.577 55.423 54.840 0.010 0.000 0.749 287 L CB -0.817 41.205 42.059 -0.061 0.000 0.907 287 L HN 0.154 nan 8.230 nan 0.000 0.439 298 S N 4.196 120.011 115.700 0.191 0.000 2.474 298 S HA 0.702 5.181 4.470 0.015 0.000 0.321 298 S C -1.436 173.320 174.600 0.260 0.000 1.080 298 S CA -0.412 57.871 58.200 0.138 0.000 1.106 298 S CB 0.383 63.628 63.200 0.074 0.000 0.984 298 S HN 0.452 nan 8.310 nan 0.000 0.464 299 Y N 1.113 121.457 120.300 0.073 0.000 2.624 299 Y HA 0.708 5.261 4.550 0.005 0.000 0.334 299 Y C -1.048 174.930 175.900 0.130 0.000 1.155 299 Y CA -1.167 57.013 58.100 0.134 0.000 1.046 299 Y CB 0.830 39.386 38.460 0.159 0.000 1.316 299 Y HN 0.511 nan 8.280 nan 0.000 0.457 300 E N 2.566 122.928 120.200 0.269 0.000 2.248 300 E HA 0.579 4.938 4.350 0.015 0.000 0.267 300 E C -1.616 175.171 176.600 0.312 0.000 0.877 300 E CA -0.934 55.559 56.400 0.156 0.000 0.759 300 E CB 1.555 31.313 29.700 0.096 0.000 1.182 300 E HN 0.654 nan 8.360 nan 0.000 0.418 301 I N 4.090 124.813 120.570 0.254 0.000 2.377 301 I HA 0.360 4.539 4.170 0.015 0.000 0.293 301 I C -0.445 175.822 176.117 0.250 0.000 0.987 301 I CA -0.834 60.667 61.300 0.334 0.000 1.185 301 I CB 1.284 39.484 38.000 0.333 0.000 1.341 301 I HN 0.320 nan 8.210 nan 0.000 0.455 302 V N 5.563 125.635 119.914 0.264 0.000 2.577 302 V HA 0.357 4.486 4.120 0.015 0.000 0.303 302 V C -0.049 176.058 176.094 0.020 0.000 1.042 302 V CA -0.831 61.547 62.300 0.130 0.000 0.872 302 V CB 2.341 34.211 31.823 0.078 0.000 0.998 302 V HN 0.748 nan 8.190 nan 0.000 0.423 303 E N 2.705 122.815 120.200 -0.150 0.000 2.277 303 E HA 0.656 5.015 4.350 0.015 0.000 0.274 303 E C 0.045 176.411 176.600 -0.389 0.000 1.022 303 E CA 0.267 56.322 56.400 -0.575 0.000 0.853 303 E CB 1.724 31.093 29.700 -0.552 0.000 1.086 303 E HN 1.218 nan 8.360 nan 0.000 0.397 304 G N 1.875 110.403 108.800 -0.454 0.000 3.367 304 G HA2 0.011 3.980 3.960 0.015 0.000 0.686 304 G HA3 0.011 3.980 3.960 0.015 0.000 0.686 304 G C 0.314 174.927 174.900 -0.478 0.000 1.146 304 G CA -0.237 44.648 45.100 -0.358 0.000 0.913 304 G HN 0.680 nan 8.290 nan 0.000 0.554 305 A N 1.586 124.035 122.820 -0.618 0.000 2.024 305 A HA 0.268 4.597 4.320 0.015 0.000 0.220 305 A C 2.769 179.704 177.584 -1.081 0.000 1.164 305 A CA 2.648 53.877 52.037 -1.346 0.000 0.643 305 A CB -0.379 18.125 19.000 -0.827 0.000 0.806 305 A HN 2.456 nan 8.150 nan 0.000 0.451 306 A N -0.261 122.249 122.820 -0.517 0.000 2.172 306 A HA -0.079 4.250 4.320 0.015 0.000 0.216 306 A C 1.389 178.832 177.584 -0.234 0.000 1.154 306 A CA 1.186 53.042 52.037 -0.301 0.000 0.701 306 A CB -0.332 18.555 19.000 -0.189 0.000 0.789 306 A HN 0.561 nan 8.150 nan 0.000 0.465 307 N N -0.973 117.560 118.700 -0.278 0.000 2.238 307 N HA 0.124 4.873 4.740 0.015 0.000 0.222 307 N C 0.185 175.704 175.510 0.016 0.000 1.133 307 N CA -0.113 52.869 53.050 -0.112 0.000 0.854 307 N CB 0.087 38.520 38.487 -0.090 0.000 1.041 307 N HN 0.296 nan 8.380 nan 0.000 0.510 308 F N 1.845 121.787 119.950 -0.013 0.000 2.120 308 F HA -0.086 4.449 4.527 0.014 0.000 0.300 308 F C 2.611 178.412 175.800 0.001 0.000 1.095 308 F CA 0.877 58.877 58.000 -0.000 0.000 1.249 308 F CB -1.212 37.789 39.000 0.001 0.000 0.995 308 F HN 0.127 nan 8.300 nan 0.000 0.480 309 G N -0.433 108.481 108.800 0.190 0.000 2.507 309 G HA2 -0.250 3.719 3.960 0.015 0.000 0.221 309 G HA3 -0.250 3.719 3.960 0.015 0.000 0.221 309 G C 1.913 176.856 174.900 0.072 0.000 1.119 309 G CA 1.049 46.211 45.100 0.103 0.000 0.751 309 G HN 0.508 nan 8.290 nan 0.000 0.574 310 A N 0.674 123.537 122.820 0.071 0.000 1.978 310 A HA 0.292 4.621 4.320 0.015 0.000 0.220 310 A C 2.592 180.198 177.584 0.036 0.000 1.170 310 A CA 2.184 54.250 52.037 0.049 0.000 0.636 310 A CB -0.385 18.645 19.000 0.051 0.000 0.810 310 A HN 0.876 nan 8.150 nan 0.000 0.448 311 A N -1.289 121.562 122.820 0.051 0.000 2.267 311 A HA 0.450 4.779 4.320 0.015 0.000 0.213 311 A C 1.788 179.367 177.584 -0.007 0.000 1.192 311 A CA 0.247 52.285 52.037 0.002 0.000 0.851 311 A CB -0.192 18.819 19.000 0.018 0.000 0.881 311 A HN 0.409 nan 8.150 nan 0.000 0.494 312 L N -0.735 120.499 121.223 0.019 0.000 2.375 312 L HA 0.056 4.405 4.340 0.015 0.000 0.215 312 L C 1.379 178.254 176.870 0.007 0.000 1.108 312 L CA 0.099 54.945 54.840 0.010 0.000 0.830 312 L CB -0.206 41.869 42.059 0.026 0.000 0.959 312 L HN 0.472 nan 8.230 nan 0.000 0.457 313 Q N 1.740 121.547 119.800 0.011 0.000 2.286 313 Q HA 0.024 4.373 4.340 0.015 0.000 0.290 313 Q C -0.065 175.937 176.000 0.003 0.000 1.049 313 Q CA 0.233 56.042 55.803 0.011 0.000 0.923 313 Q CB 0.674 29.419 28.738 0.012 0.000 1.183 313 Q HN 0.290 nan 8.270 nan 0.000 0.383 314 R N 0.000 120.506 120.500 0.011 0.000 2.786 314 R HA 0.000 4.349 4.340 0.015 0.000 0.208 314 R CA 0.000 56.109 56.100 0.014 0.000 0.921 314 R CB 0.000 30.319 30.300 0.032 0.000 0.687 314 R HN 0.000 nan 8.270 nan 0.000 0.535