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 1krv_1_C DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.507 175.510 -0.006 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 2 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 M N 2.568 122.164 119.600 -0.006 0.000 2.098 3 M HA 0.516 4.999 4.480 0.005 0.000 0.265 3 M C -2.786 173.503 176.300 -0.018 0.000 0.940 3 M CA -1.336 53.955 55.300 -0.015 0.000 1.007 3 M CB 2.102 34.694 32.600 -0.013 0.000 1.823 3 M HN 0.094 nan 8.290 nan 0.000 0.453 4 P HA 0.004 nan 4.420 nan 0.000 0.269 4 P C 0.671 177.944 177.300 -0.045 0.000 1.211 4 P CA -0.131 62.952 63.100 -0.029 0.000 0.781 4 P CB 0.620 32.298 31.700 -0.036 0.000 0.877 5 M N 1.815 121.396 119.600 -0.031 0.000 2.159 5 M HA -0.112 4.371 4.480 0.005 0.000 0.263 5 M C 1.980 178.175 176.300 -0.175 0.000 1.063 5 M CA 2.281 57.559 55.300 -0.038 0.000 1.110 5 M CB -1.910 30.712 32.600 0.038 0.000 1.374 5 M HN 0.569 nan 8.290 nan 0.000 0.411 6 T N -2.578 111.871 114.554 -0.174 0.000 3.072 6 T HA -0.039 4.314 4.350 0.005 0.000 0.266 6 T C 1.421 175.945 174.700 -0.294 0.000 1.127 6 T CA 1.087 63.026 62.100 -0.269 0.000 1.107 6 T CB -0.269 68.488 68.868 -0.185 0.000 0.910 6 T HN 0.512 nan 8.240 nan 0.000 0.513 7 E N 1.128 121.203 120.200 -0.209 0.000 2.190 7 E HA 0.006 4.359 4.350 0.005 0.000 0.191 7 E C 2.530 179.004 176.600 -0.209 0.000 0.978 7 E CA 0.314 56.605 56.400 -0.182 0.000 0.839 7 E CB -0.002 29.634 29.700 -0.107 0.000 0.787 7 E HN 0.606 nan 8.360 nan 0.000 0.473 8 R N 0.924 121.298 120.500 -0.210 0.000 2.148 8 R HA -0.011 4.332 4.340 0.005 0.000 0.227 8 R C 2.276 178.378 176.300 -0.329 0.000 1.103 8 R CA 0.750 56.743 56.100 -0.177 0.000 0.983 8 R CB -0.538 29.722 30.300 -0.066 0.000 0.874 8 R HN 0.207 nan 8.270 nan 0.000 0.451 9 I N 1.481 121.688 120.570 -0.604 0.000 2.142 9 I HA -0.228 3.945 4.170 0.005 0.000 0.240 9 I C 2.349 178.007 176.117 -0.766 0.000 1.078 9 I CA 1.449 62.214 61.300 -0.890 0.000 1.343 9 I CB -0.333 36.977 38.000 -1.149 0.000 1.046 9 I HN 0.099 nan 8.210 nan 0.000 0.405 10 R N 0.958 121.053 120.500 -0.675 0.000 2.285 10 R HA 0.012 4.356 4.340 0.005 0.000 0.213 10 R C 1.876 178.076 176.300 -0.166 0.000 1.068 10 R CA 0.990 56.810 56.100 -0.467 0.000 1.004 10 R CB -0.237 29.904 30.300 -0.266 0.000 0.873 10 R HN 0.350 nan 8.270 nan 0.000 0.467 11 A N 0.329 123.047 122.820 -0.169 0.000 2.308 11 A HA 0.292 4.615 4.320 0.005 0.000 0.217 11 A C 1.373 178.954 177.584 -0.005 0.000 1.216 11 A CA 0.478 52.483 52.037 -0.053 0.000 0.864 11 A CB 0.198 19.167 19.000 -0.051 0.000 0.902 11 A HN 0.359 nan 8.150 nan 0.000 0.499 12 G N 0.083 108.817 108.800 -0.110 0.000 2.160 12 G HA2 -0.248 3.715 3.960 0.005 0.000 0.251 12 G HA3 -0.248 3.715 3.960 0.005 0.000 0.251 12 G C 0.106 174.982 174.900 -0.040 0.000 1.008 12 G CA 0.610 45.602 45.100 -0.180 0.000 0.724 12 G HN 0.563 nan 8.290 nan 0.000 0.514 13 K N -0.515 119.878 120.400 -0.013 0.000 2.132 13 K HA 0.660 4.983 4.320 0.005 0.000 0.241 13 K C 0.828 177.539 176.600 0.185 0.000 1.000 13 K CA -0.923 55.409 56.287 0.075 0.000 0.911 13 K CB 1.379 33.909 32.500 0.049 0.000 1.093 13 K HN 0.156 nan 8.250 nan 0.000 0.460 14 L N 1.783 123.120 121.223 0.190 0.000 2.439 14 L HA 0.246 4.589 4.340 0.005 0.000 0.269 14 L C 0.001 177.039 176.870 0.280 0.000 1.179 14 L CA 0.036 55.005 54.840 0.216 0.000 0.828 14 L CB -0.236 41.906 42.059 0.138 0.000 1.106 14 L HN 0.590 nan 8.230 nan 0.000 0.467 15 F N -0.478 119.484 119.950 0.020 0.000 2.831 15 F HA 0.782 5.312 4.527 0.004 0.000 0.318 15 F C -0.614 175.198 175.800 0.020 0.000 1.174 15 F CA -0.921 57.081 58.000 0.003 0.000 0.918 15 F CB 1.450 40.431 39.000 -0.032 0.000 1.364 15 F HN 0.422 nan 8.300 nan 0.000 0.475 16 T N -1.785 112.838 114.554 0.114 0.000 2.901 16 T HA 0.605 4.958 4.350 0.005 0.000 0.293 16 T C -1.504 173.327 174.700 0.218 0.000 1.084 16 T CA -0.419 61.683 62.100 0.003 0.000 1.008 16 T CB 1.920 70.805 68.868 0.029 0.000 1.170 16 T HN 0.841 nan 8.240 nan 0.000 0.509 17 D N 0.893 121.385 120.400 0.153 0.000 2.938 17 D HA 0.258 4.901 4.640 0.005 0.000 0.369 17 D C -0.002 176.380 176.300 0.138 0.000 1.301 17 D CA -0.637 53.498 54.000 0.225 0.000 0.805 17 D CB 0.282 41.271 40.800 0.316 0.000 1.161 17 D HN 0.256 nan 8.370 nan 0.000 0.474 18 M N 0.896 120.555 119.600 0.098 0.000 2.673 18 M HA 0.268 4.751 4.480 0.005 0.000 0.334 18 M C -0.398 175.938 176.300 0.060 0.000 1.211 18 M CA -0.704 54.635 55.300 0.065 0.000 0.962 18 M CB -0.606 32.019 32.600 0.042 0.000 1.343 18 M HN 0.509 nan 8.290 nan 0.000 0.511 19 C N -2.871 116.473 119.300 0.074 0.000 3.316 19 C HA 0.579 5.043 4.460 0.005 0.000 0.360 19 C C 0.237 175.261 174.990 0.056 0.000 1.560 19 C CA -0.889 58.162 59.018 0.056 0.000 1.229 19 C CB 1.342 29.110 27.740 0.047 0.000 1.823 19 C HN 0.679 nan 8.230 nan 0.000 0.440 20 E N 0.069 120.292 120.200 0.038 0.000 2.586 20 E HA -0.169 4.184 4.350 0.005 0.000 0.259 20 E C 1.115 177.738 176.600 0.037 0.000 1.107 20 E CA 1.105 57.522 56.400 0.028 0.000 0.754 20 E CB -2.124 27.584 29.700 0.014 0.000 1.335 20 E HN 2.481 nan 8.360 nan 0.000 0.411 21 G N -0.284 108.544 108.800 0.047 0.000 2.162 21 G HA2 -0.394 3.569 3.960 0.005 0.000 0.260 21 G HA3 -0.394 3.569 3.960 0.005 0.000 0.260 21 G C 0.853 175.810 174.900 0.094 0.000 0.976 21 G CA 0.572 45.706 45.100 0.057 0.000 0.655 21 G HN 0.335 nan 8.290 nan 0.000 0.533 22 L N 0.272 121.565 121.223 0.118 0.000 1.989 22 L HA -0.081 4.263 4.340 0.005 0.000 0.211 22 L C 0.556 177.540 176.870 0.190 0.000 1.071 22 L CA 2.398 57.368 54.840 0.216 0.000 0.749 22 L CB -1.391 40.803 42.059 0.225 0.000 0.890 22 L HN 0.204 nan 8.230 nan 0.000 0.431 23 P HA -0.185 nan 4.420 nan 0.000 0.216 23 P C 1.218 178.539 177.300 0.035 0.000 1.153 23 P CA 1.334 64.461 63.100 0.045 0.000 0.858 23 P CB 0.075 31.795 31.700 0.034 0.000 0.789 24 E N -0.525 119.707 120.200 0.053 0.000 2.110 24 E HA -0.147 4.206 4.350 0.005 0.000 0.193 24 E C 1.944 178.582 176.600 0.063 0.000 0.988 24 E CA 1.051 57.478 56.400 0.045 0.000 0.804 24 E CB -0.406 29.319 29.700 0.042 0.000 0.745 24 E HN 0.209 nan 8.360 nan 0.000 0.458 25 K N 0.385 120.855 120.400 0.116 0.000 2.026 25 K HA -0.068 4.255 4.320 0.005 0.000 0.208 25 K C 2.106 178.784 176.600 0.129 0.000 1.048 25 K CA 0.996 57.389 56.287 0.177 0.000 0.929 25 K CB -0.160 32.540 32.500 0.333 0.000 0.713 25 K HN 0.110 nan 8.250 nan 0.000 0.439 26 R N 0.818 121.309 120.500 -0.014 0.000 2.105 26 R HA -0.149 4.194 4.340 0.005 0.000 0.239 26 R C 2.454 178.722 176.300 -0.052 0.000 1.135 26 R CA 1.016 56.998 56.100 -0.196 0.000 0.967 26 R CB -0.610 29.481 30.300 -0.348 0.000 0.861 26 R HN 0.118 nan 8.270 nan 0.000 0.442 27 L N 1.486 122.696 121.223 -0.021 0.000 2.017 27 L HA -0.173 4.170 4.340 0.005 0.000 0.208 27 L C 2.429 179.309 176.870 0.016 0.000 1.073 27 L CA 1.700 56.534 54.840 -0.010 0.000 0.745 27 L CB -0.214 41.840 42.059 -0.010 0.000 0.894 27 L HN 0.004 nan 8.230 nan 0.000 0.432 28 R N -0.069 120.452 120.500 0.036 0.000 2.091 28 R HA -0.098 4.245 4.340 0.005 0.000 0.238 28 R C 2.174 178.519 176.300 0.075 0.000 1.136 28 R CA 1.353 57.482 56.100 0.048 0.000 0.959 28 R CB -1.742 28.590 30.300 0.053 0.000 0.856 28 R HN 0.563 nan 8.270 nan 0.000 0.437 29 G N 1.640 110.505 108.800 0.108 0.000 2.464 29 G HA2 -0.274 3.689 3.960 0.005 0.000 0.214 29 G HA3 -0.274 3.689 3.960 0.005 0.000 0.214 29 G C 1.460 176.476 174.900 0.193 0.000 1.218 29 G CA 0.565 45.789 45.100 0.206 0.000 0.794 29 G HN 0.196 nan 8.290 nan 0.000 0.542 30 K N 0.144 120.597 120.400 0.089 0.000 2.286 30 K HA -0.049 4.274 4.320 0.005 0.000 0.203 30 K C 2.648 179.275 176.600 0.044 0.000 1.045 30 K CA 1.491 57.780 56.287 0.004 0.000 0.935 30 K CB -0.475 32.013 32.500 -0.020 0.000 0.737 30 K HN 0.326 nan 8.250 nan 0.000 0.460 31 T N 0.409 114.997 114.554 0.057 0.000 2.770 31 T HA -0.014 4.339 4.350 0.005 0.000 0.263 31 T C 1.679 176.462 174.700 0.139 0.000 1.039 31 T CA 0.996 63.138 62.100 0.069 0.000 1.142 31 T CB -0.128 68.759 68.868 0.031 0.000 0.868 31 T HN 0.076 nan 8.240 nan 0.000 0.435 32 L N 0.949 122.243 121.223 0.118 0.000 2.046 32 L HA -0.051 4.292 4.340 0.005 0.000 0.208 32 L C 2.676 179.630 176.870 0.140 0.000 1.077 32 L CA 1.228 56.139 54.840 0.120 0.000 0.747 32 L CB -0.525 41.582 42.059 0.081 0.000 0.896 32 L HN 0.315 nan 8.230 nan 0.000 0.432 33 M N -1.077 118.581 119.600 0.098 0.000 2.108 33 M HA -0.307 4.176 4.480 0.005 0.000 0.261 33 M C 2.455 178.797 176.300 0.070 0.000 1.066 33 M CA 2.015 57.290 55.300 -0.042 0.000 1.107 33 M CB -0.358 31.934 32.600 -0.513 0.000 1.356 33 M HN 0.259 nan 8.290 nan 0.000 0.406 34 Y N 1.034 121.344 120.300 0.018 0.000 2.181 34 Y HA -0.265 4.288 4.550 0.005 0.000 0.288 34 Y C 2.018 178.027 175.900 0.181 0.000 1.146 34 Y CA 2.445 60.617 58.100 0.119 0.000 1.164 34 Y CB -0.358 38.144 38.460 0.069 0.000 0.982 34 Y HN 0.379 nan 8.280 nan 0.000 0.515 35 E N -0.457 119.859 120.200 0.194 0.000 2.077 35 E HA -0.214 4.139 4.350 0.005 0.000 0.193 35 E C 1.903 178.511 176.600 0.013 0.000 0.989 35 E CA 1.574 58.025 56.400 0.086 0.000 0.800 35 E CB -0.481 29.307 29.700 0.147 0.000 0.746 35 E HN 0.554 nan 8.360 nan 0.000 0.452 36 F N 1.173 121.075 119.950 -0.080 0.000 2.113 36 F HA -0.088 4.442 4.527 0.005 0.000 0.297 36 F C 1.646 177.332 175.800 -0.189 0.000 1.103 36 F CA 1.610 59.536 58.000 -0.124 0.000 1.248 36 F CB -0.164 38.758 39.000 -0.130 0.000 0.999 36 F HN -0.005 nan 8.300 nan 0.000 0.475 37 N N -1.611 116.983 118.700 -0.177 0.000 2.381 37 N HA -0.155 4.588 4.740 0.005 0.000 0.182 37 N C 0.699 175.873 175.510 -0.560 0.000 1.025 37 N CA 0.818 53.641 53.050 -0.377 0.000 0.888 37 N CB -0.175 38.100 38.487 -0.355 0.000 0.965 37 N HN 0.382 nan 8.380 nan 0.000 0.438 38 H N -0.671 118.164 119.070 -0.391 0.000 2.586 38 H HA 0.147 4.706 4.556 0.005 0.000 0.273 38 H C 0.402 175.580 175.328 -0.249 0.000 0.997 38 H CA -0.258 55.575 56.048 -0.358 0.000 1.177 38 H CB 0.363 29.796 29.762 -0.548 0.000 1.471 38 H HN 0.070 nan 8.280 nan 0.000 0.538 39 S N 0.096 115.673 115.700 -0.206 0.000 2.572 39 S HA -0.044 4.429 4.470 0.005 0.000 0.279 39 S C 0.168 174.698 174.600 -0.116 0.000 1.341 39 S CA -0.773 57.337 58.200 -0.150 0.000 1.043 39 S CB 0.898 63.959 63.200 -0.232 0.000 0.887 39 S HN 0.428 nan 8.310 nan 0.000 0.516 40 H N 2.702 121.704 119.070 -0.114 0.000 2.629 40 H HA 0.181 4.740 4.556 0.005 0.000 0.357 40 H C -1.746 173.538 175.328 -0.073 0.000 1.121 40 H CA -1.598 54.402 56.048 -0.080 0.000 1.406 40 H CB 1.078 30.814 29.762 -0.042 0.000 1.456 40 H HN 0.450 nan 8.280 nan 0.000 0.579 41 P HA -0.159 nan 4.420 nan 0.000 0.220 41 P C 1.109 178.411 177.300 0.004 0.000 1.144 41 P CA 1.570 64.562 63.100 -0.181 0.000 0.800 41 P CB 0.193 31.745 31.700 -0.248 0.000 0.772 42 S N -1.800 113.981 115.700 0.135 0.000 2.503 42 S HA 0.045 4.519 4.470 0.005 0.000 0.217 42 S C 1.077 175.754 174.600 0.127 0.000 0.999 42 S CA 0.034 58.335 58.200 0.169 0.000 0.914 42 S CB -0.677 62.664 63.200 0.236 0.000 0.782 42 S HN 0.126 nan 8.310 nan 0.000 0.520 43 E N 1.736 122.004 120.200 0.113 0.000 2.676 43 E HA 0.194 4.547 4.350 0.005 0.000 0.318 43 E C 0.659 177.300 176.600 0.069 0.000 1.514 43 E CA -0.257 56.185 56.400 0.071 0.000 1.667 43 E CB -0.195 29.530 29.700 0.042 0.000 1.336 43 E HN 0.245 nan 8.360 nan 0.000 0.492 44 V N 1.376 121.354 119.914 0.107 0.000 2.407 44 V HA -0.284 3.839 4.120 0.005 0.000 0.248 44 V C 1.635 177.819 176.094 0.149 0.000 1.055 44 V CA 1.835 64.232 62.300 0.162 0.000 1.049 44 V CB -0.197 31.736 31.823 0.182 0.000 0.662 44 V HN 0.439 nan 8.190 nan 0.000 0.455 45 E N 0.462 120.728 120.200 0.109 0.000 2.028 45 E HA -0.192 4.161 4.350 0.005 0.000 0.191 45 E C 2.179 178.834 176.600 0.092 0.000 0.988 45 E CA 1.170 57.628 56.400 0.097 0.000 0.799 45 E CB -0.459 29.284 29.700 0.072 0.000 0.755 45 E HN 0.506 nan 8.360 nan 0.000 0.447 46 K N 1.101 121.546 120.400 0.076 0.000 2.063 46 K HA -0.187 4.136 4.320 0.005 0.000 0.208 46 K C 2.171 178.832 176.600 0.102 0.000 1.048 46 K CA 1.376 57.706 56.287 0.071 0.000 0.928 46 K CB -0.044 32.485 32.500 0.049 0.000 0.713 46 K HN -0.013 nan 8.250 nan 0.000 0.442 47 R N 0.496 121.056 120.500 0.100 0.000 2.075 47 R HA -0.110 4.233 4.340 0.005 0.000 0.232 47 R C 2.317 178.767 176.300 0.251 0.000 1.126 47 R CA 1.757 57.965 56.100 0.180 0.000 0.963 47 R CB -0.089 30.219 30.300 0.013 0.000 0.858 47 R HN 0.339 nan 8.270 nan 0.000 0.435 48 E N -0.109 120.196 120.200 0.176 0.000 2.051 48 E HA -0.168 4.185 4.350 0.005 0.000 0.192 48 E C 1.934 178.599 176.600 0.108 0.000 0.991 48 E CA 1.918 58.413 56.400 0.158 0.000 0.799 48 E CB 0.126 29.923 29.700 0.162 0.000 0.748 48 E HN 0.328 nan 8.360 nan 0.000 0.449 49 S N 0.464 116.219 115.700 0.091 0.000 2.428 49 S HA -0.082 4.391 4.470 0.005 0.000 0.230 49 S C 2.019 176.640 174.600 0.035 0.000 1.014 49 S CA 0.422 58.657 58.200 0.059 0.000 0.957 49 S CB -0.257 62.975 63.200 0.054 0.000 0.784 49 S HN 0.153 nan 8.310 nan 0.000 0.499 50 L N 1.373 122.634 121.223 0.064 0.000 2.017 50 L HA -0.061 4.282 4.340 0.005 0.000 0.208 50 L C 2.620 179.408 176.870 -0.137 0.000 1.073 50 L CA 1.752 56.611 54.840 0.031 0.000 0.745 50 L CB -0.529 41.655 42.059 0.208 0.000 0.894 50 L HN 0.411 nan 8.230 nan 0.000 0.432 51 I N -0.859 119.600 120.570 -0.186 0.000 2.264 51 I HA -0.320 3.853 4.170 0.005 0.000 0.248 51 I C 2.351 178.375 176.117 -0.155 0.000 1.111 51 I CA 1.671 62.776 61.300 -0.325 0.000 1.382 51 I CB -0.152 37.748 38.000 -0.167 0.000 1.060 51 I HN 0.089 nan 8.210 nan 0.000 0.418 52 K N 0.275 120.648 120.400 -0.046 0.000 2.280 52 K HA -0.186 4.137 4.320 0.005 0.000 0.202 52 K C 1.968 178.542 176.600 -0.044 0.000 1.047 52 K CA 1.408 57.690 56.287 -0.008 0.000 0.942 52 K CB 0.008 32.519 32.500 0.020 0.000 0.739 52 K HN 0.373 nan 8.250 nan 0.000 0.457 53 E N 0.100 120.251 120.200 -0.082 0.000 2.251 53 E HA -0.005 4.348 4.350 0.005 0.000 0.194 53 E C 1.657 178.168 176.600 -0.148 0.000 0.964 53 E CA 0.663 57.014 56.400 -0.080 0.000 0.868 53 E CB 0.141 29.814 29.700 -0.044 0.000 0.828 53 E HN 0.322 nan 8.360 nan 0.000 0.481 54 M N -1.185 118.244 119.600 -0.285 0.000 2.349 54 M HA 0.198 4.681 4.480 0.005 0.000 0.266 54 M C -0.268 175.689 176.300 -0.571 0.000 1.076 54 M CA 0.536 55.584 55.300 -0.420 0.000 1.126 54 M CB -0.015 32.292 32.600 -0.488 0.000 1.392 54 M HN -0.207 nan 8.290 nan 0.000 0.440 55 F N 1.032 120.809 119.950 -0.288 0.000 2.399 55 F HA 0.615 5.145 4.527 0.005 0.000 0.328 55 F C 1.522 177.148 175.800 -0.289 0.000 1.084 55 F CA -1.087 56.702 58.000 -0.352 0.000 1.053 55 F CB 1.027 39.830 39.000 -0.328 0.000 1.209 55 F HN -0.007 nan 8.300 nan 0.000 0.502 56 A N 1.133 123.859 122.820 -0.157 0.000 1.902 56 A HA 0.032 4.355 4.320 0.005 0.000 0.217 56 A C 0.721 178.216 177.584 -0.148 0.000 1.181 56 A CA 1.593 53.475 52.037 -0.259 0.000 0.623 56 A CB -0.476 18.134 19.000 -0.649 0.000 0.818 56 A HN 0.640 nan 8.150 nan 0.000 0.443 57 T N -0.846 113.624 114.554 -0.139 0.000 3.172 57 T HA 0.529 4.883 4.350 0.005 0.000 0.320 57 T C -1.379 173.295 174.700 -0.043 0.000 1.085 57 T CA -0.337 61.752 62.100 -0.019 0.000 1.052 57 T CB 1.763 70.695 68.868 0.106 0.000 1.107 57 T HN 0.225 nan 8.240 nan 0.000 0.458 58 V N 1.970 121.881 119.914 -0.005 0.000 2.638 58 V HA 0.845 4.968 4.120 0.005 0.000 0.306 58 V C 0.800 176.905 176.094 0.019 0.000 1.052 58 V CA -0.922 61.374 62.300 -0.006 0.000 0.885 58 V CB 1.809 33.671 31.823 0.066 0.000 0.999 58 V HN 0.980 nan 8.190 nan 0.000 0.424 59 G N 1.964 110.775 108.800 0.018 0.000 2.535 59 G HA2 0.429 4.392 3.960 0.005 0.000 0.282 59 G HA3 0.429 4.392 3.960 0.005 0.000 0.282 59 G C -0.186 174.757 174.900 0.071 0.000 1.350 59 G CA -0.354 44.770 45.100 0.040 0.000 1.039 59 G HN 0.877 nan 8.290 nan 0.000 0.509 60 E N -0.909 119.333 120.200 0.070 0.000 2.366 60 E HA 0.081 4.434 4.350 0.005 0.000 0.266 60 E C -0.161 176.502 176.600 0.105 0.000 1.051 60 E CA 0.028 56.476 56.400 0.080 0.000 0.884 60 E CB 0.057 29.793 29.700 0.059 0.000 1.006 60 E HN 0.618 nan 8.360 nan 0.000 0.417 61 N N 0.440 119.211 118.700 0.119 0.000 2.780 61 N HA -0.208 4.535 4.740 0.005 0.000 0.248 61 N C -1.018 174.618 175.510 0.209 0.000 1.102 61 N CA 0.244 53.379 53.050 0.141 0.000 0.697 61 N CB -1.248 37.301 38.487 0.103 0.000 1.028 61 N HN 0.580 nan 8.380 nan 0.000 0.554 62 A N 0.400 123.363 122.820 0.239 0.000 2.316 62 A HA 0.579 4.902 4.320 0.005 0.000 0.284 62 A C -0.398 177.414 177.584 0.380 0.000 1.115 62 A CA -0.175 52.047 52.037 0.309 0.000 0.812 62 A CB 0.771 19.940 19.000 0.282 0.000 1.064 62 A HN 0.454 nan 8.150 nan 0.000 0.489 63 W N 2.833 124.188 121.300 0.093 0.000 3.216 63 W HA 0.504 5.167 4.660 0.005 0.000 0.335 63 W C -2.565 173.863 176.519 -0.152 0.000 1.077 63 W CA -0.340 57.017 57.345 0.020 0.000 1.252 63 W CB 1.612 31.104 29.460 0.054 0.000 1.312 63 W HN 0.504 nan 8.180 nan 0.000 0.446 64 V N 4.703 124.240 119.914 -0.628 0.000 2.487 64 V HA 0.151 4.274 4.120 0.005 0.000 0.298 64 V C -0.279 175.404 176.094 -0.685 0.000 1.028 64 V CA -0.539 61.450 62.300 -0.518 0.000 0.860 64 V CB 1.856 33.604 31.823 -0.125 0.000 0.991 64 V HN 0.495 nan 8.190 nan 0.000 0.427 65 E N 7.447 127.294 120.200 -0.589 0.000 2.194 65 E HA 0.419 4.773 4.350 0.005 0.000 0.284 65 E C -2.552 173.958 176.600 -0.151 0.000 1.035 65 E CA -1.876 54.272 56.400 -0.419 0.000 0.836 65 E CB 1.286 30.675 29.700 -0.519 0.000 1.070 65 E HN 0.394 nan 8.360 nan 0.000 0.401 66 P HA 0.213 nan 4.420 nan 0.000 0.274 66 P C -2.551 174.777 177.300 0.047 0.000 1.237 66 P CA -1.490 61.584 63.100 -0.044 0.000 0.793 66 P CB 0.072 31.577 31.700 -0.324 0.000 0.977 67 P HA 0.156 nan 4.420 nan 0.000 0.277 67 P C -0.974 176.172 177.300 -0.256 0.000 1.240 67 P CA -0.069 62.897 63.100 -0.223 0.000 0.798 67 P CB 0.869 32.373 31.700 -0.326 0.000 0.979 68 V N 3.396 123.076 119.914 -0.389 0.000 2.656 68 V HA 0.493 4.616 4.120 0.005 0.000 0.307 68 V C -1.479 174.274 176.094 -0.569 0.000 1.051 68 V CA -0.637 61.517 62.300 -0.244 0.000 0.893 68 V CB 1.288 33.141 31.823 0.050 0.000 0.999 68 V HN 0.377 nan 8.190 nan 0.000 0.426 69 Y N 6.901 127.205 120.300 0.007 0.000 2.425 69 Y HA 0.827 5.380 4.550 0.005 0.000 0.344 69 Y C -0.212 175.703 175.900 0.026 0.000 0.969 69 Y CA -0.938 57.083 58.100 -0.132 0.000 1.052 69 Y CB 1.905 40.335 38.460 -0.049 0.000 1.215 69 Y HN 0.702 nan 8.280 nan 0.000 0.451 70 F N -2.535 117.548 119.950 0.222 0.000 2.779 70 F HA 0.625 5.155 4.527 0.005 0.000 0.316 70 F C 0.103 175.971 175.800 0.113 0.000 1.164 70 F CA -1.252 56.850 58.000 0.170 0.000 0.924 70 F CB 0.829 39.942 39.000 0.188 0.000 1.348 70 F HN 0.185 nan 8.300 nan 0.000 0.467 71 S N -0.709 115.249 115.700 0.430 0.000 2.387 71 S HA 0.072 4.545 4.470 0.005 0.000 0.221 71 S C 0.806 175.437 174.600 0.052 0.000 1.041 71 S CA 1.243 59.546 58.200 0.171 0.000 0.959 71 S CB -0.175 63.125 63.200 0.167 0.000 0.843 71 S HN 0.746 nan 8.310 nan 0.000 0.488 72 Y N -0.720 119.762 120.300 0.304 0.000 2.784 72 Y HA 0.413 4.966 4.550 0.005 0.000 0.267 72 Y C 2.106 178.037 175.900 0.051 0.000 1.117 72 Y CA 0.144 58.355 58.100 0.185 0.000 1.231 72 Y CB -0.243 38.269 38.460 0.086 0.000 1.441 72 Y HN 0.309 nan 8.280 nan 0.000 0.469 73 G N 0.055 108.848 108.800 -0.012 0.000 2.383 73 G HA2 -0.384 3.579 3.960 0.005 0.000 0.229 73 G HA3 -0.384 3.579 3.960 0.005 0.000 0.229 73 G C 1.300 176.052 174.900 -0.248 0.000 1.089 73 G CA 0.783 45.497 45.100 -0.643 0.000 0.640 73 G HN 0.508 nan 8.290 nan 0.000 0.510 74 S N 0.562 116.196 115.700 -0.110 0.000 2.603 74 S HA 0.091 4.564 4.470 0.005 0.000 0.229 74 S C 1.406 175.893 174.600 -0.188 0.000 0.972 74 S CA 1.242 59.366 58.200 -0.125 0.000 0.935 74 S CB -0.022 63.148 63.200 -0.050 0.000 0.769 74 S HN 0.478 nan 8.310 nan 0.000 0.536 75 N N 0.878 119.490 118.700 -0.147 0.000 2.230 75 N HA 0.361 5.104 4.740 0.005 0.000 0.202 75 N C -0.527 174.867 175.510 -0.193 0.000 1.119 75 N CA 0.076 53.045 53.050 -0.136 0.000 0.851 75 N CB 0.329 38.787 38.487 -0.049 0.000 0.990 75 N HN 0.481 nan 8.380 nan 0.000 0.497 76 I N 0.863 121.254 120.570 -0.299 0.000 2.339 76 I HA 0.184 4.357 4.170 0.005 0.000 0.290 76 I C -0.533 175.281 176.117 -0.506 0.000 0.994 76 I CA -0.556 60.549 61.300 -0.324 0.000 1.191 76 I CB 0.800 38.586 38.000 -0.356 0.000 1.343 76 I HN -0.074 nan 8.210 nan 0.000 0.458 77 H N 6.159 125.075 119.070 -0.257 0.000 2.489 77 H HA 0.673 5.232 4.556 0.005 0.000 0.343 77 H C -0.734 174.398 175.328 -0.326 0.000 1.086 77 H CA -0.444 55.465 56.048 -0.232 0.000 1.198 77 H CB 1.677 31.340 29.762 -0.165 0.000 1.490 77 H HN 0.392 nan 8.280 nan 0.000 0.504 78 I N 1.353 121.771 120.570 -0.253 0.000 2.785 78 I HA 0.464 4.637 4.170 0.005 0.000 0.302 78 I C 0.952 176.951 176.117 -0.196 0.000 1.069 78 I CA -0.854 60.215 61.300 -0.385 0.000 1.045 78 I CB 2.357 39.937 38.000 -0.699 0.000 1.236 78 I HN 0.704 nan 8.210 nan 0.000 0.429 79 G N 3.570 112.275 108.800 -0.158 0.000 2.582 79 G HA2 0.467 4.431 3.960 0.005 0.000 0.232 79 G HA3 0.467 4.431 3.960 0.005 0.000 0.232 79 G C -0.142 174.769 174.900 0.019 0.000 1.458 79 G CA -0.639 44.435 45.100 -0.043 0.000 1.062 79 G HN 0.531 nan 8.290 nan 0.000 0.566 80 R N -0.685 119.849 120.500 0.056 0.000 2.549 80 R HA 0.265 4.608 4.340 0.005 0.000 0.267 80 R C -0.141 176.243 176.300 0.139 0.000 1.045 80 R CA -0.206 55.947 56.100 0.088 0.000 1.115 80 R CB 0.295 30.632 30.300 0.062 0.000 1.121 80 R HN 0.677 nan 8.270 nan 0.000 0.543 81 N N -0.056 118.732 118.700 0.147 0.000 2.716 81 N HA -0.260 4.483 4.740 0.005 0.000 0.250 81 N C -0.951 174.700 175.510 0.236 0.000 1.033 81 N CA 0.222 53.366 53.050 0.158 0.000 0.727 81 N CB -1.044 37.500 38.487 0.096 0.000 0.950 81 N HN 0.350 nan 8.380 nan 0.000 0.541 82 F N 1.285 121.298 119.950 0.105 0.000 2.389 82 F HA 0.531 5.061 4.527 0.005 0.000 0.337 82 F C -0.008 175.915 175.800 0.204 0.000 1.112 82 F CA -0.725 57.340 58.000 0.108 0.000 1.192 82 F CB 0.558 39.576 39.000 0.029 0.000 1.185 82 F HN 0.125 nan 8.300 nan 0.000 0.552 83 Y N 4.031 123.862 120.300 -0.781 0.000 2.362 83 Y HA 0.638 5.191 4.550 0.005 0.000 0.326 83 Y C -1.653 173.792 175.900 -0.758 0.000 1.083 83 Y CA -0.838 56.937 58.100 -0.543 0.000 1.073 83 Y CB 1.189 39.536 38.460 -0.188 0.000 1.211 83 Y HN 0.868 nan 8.280 nan 0.000 0.433 84 A N 5.676 127.804 122.820 -1.155 0.000 2.398 84 A HA 0.546 4.869 4.320 0.005 0.000 0.301 84 A C -1.257 175.914 177.584 -0.688 0.000 1.041 84 A CA -0.878 50.741 52.037 -0.696 0.000 0.711 84 A CB 1.255 19.990 19.000 -0.443 0.000 1.240 84 A HN 0.756 nan 8.150 nan 0.000 0.420 85 N N 0.287 118.758 118.700 -0.382 0.000 2.418 85 N HA 0.546 5.290 4.740 0.005 0.000 0.283 85 N C -0.232 175.114 175.510 -0.272 0.000 1.267 85 N CA -0.382 52.423 53.050 -0.409 0.000 0.975 85 N CB 0.042 38.425 38.487 -0.173 0.000 1.167 85 N HN 0.447 nan 8.380 nan 0.000 0.581 86 F N 1.074 121.032 119.950 0.013 0.000 2.647 86 F HA -0.086 4.444 4.527 0.005 0.000 0.363 86 F C 1.551 177.376 175.800 0.042 0.000 1.130 86 F CA 0.177 58.186 58.000 0.016 0.000 1.351 86 F CB -0.388 38.632 39.000 0.033 0.000 1.026 86 F HN 0.425 nan 8.300 nan 0.000 0.607 87 N N 0.473 119.326 118.700 0.255 0.000 2.714 87 N HA -0.234 4.509 4.740 0.005 0.000 0.253 87 N C -0.830 174.804 175.510 0.206 0.000 1.024 87 N CA 0.138 53.333 53.050 0.242 0.000 0.726 87 N CB -0.879 37.748 38.487 0.235 0.000 0.908 87 N HN 0.466 nan 8.380 nan 0.000 0.542 88 L N 0.584 121.904 121.223 0.162 0.000 2.331 88 L HA 0.337 4.680 4.340 0.005 0.000 0.278 88 L C 0.170 177.179 176.870 0.231 0.000 1.106 88 L CA 0.469 55.408 54.840 0.166 0.000 0.824 88 L CB 1.247 43.392 42.059 0.144 0.000 1.142 88 L HN 0.105 nan 8.230 nan 0.000 0.443 89 T N 7.101 121.783 114.554 0.214 0.000 2.809 89 T HA 0.601 4.954 4.350 0.005 0.000 0.284 89 T C -0.325 174.498 174.700 0.205 0.000 0.992 89 T CA -0.124 62.120 62.100 0.240 0.000 0.957 89 T CB 0.564 69.537 68.868 0.176 0.000 0.942 89 T HN 0.464 nan 8.240 nan 0.000 0.439 90 I N 3.268 123.993 120.570 0.258 0.000 2.439 90 I HA 0.332 4.505 4.170 0.005 0.000 0.283 90 I C -0.346 175.914 176.117 0.238 0.000 1.023 90 I CA -1.047 60.381 61.300 0.214 0.000 1.100 90 I CB 1.972 40.085 38.000 0.188 0.000 1.238 90 I HN 0.263 nan 8.210 nan 0.000 0.445 91 V N 5.822 125.843 119.914 0.177 0.000 2.299 91 V HA 0.068 4.191 4.120 0.005 0.000 0.255 91 V C 0.106 176.314 176.094 0.190 0.000 1.100 91 V CA -0.289 62.118 62.300 0.180 0.000 0.938 91 V CB 0.322 32.217 31.823 0.120 0.000 1.139 91 V HN 0.736 nan 8.190 nan 0.000 0.490 92 D N 2.225 122.773 120.400 0.248 0.000 2.973 92 D HA 0.074 4.717 4.640 0.005 0.000 0.263 92 D C 0.536 177.005 176.300 0.281 0.000 1.266 92 D CA -0.492 53.638 54.000 0.217 0.000 0.975 92 D CB 0.431 41.322 40.800 0.151 0.000 1.032 92 D HN 0.423 nan 8.370 nan 0.000 0.510 93 D N -0.219 120.363 120.400 0.305 0.000 2.310 93 D HA -0.127 4.517 4.640 0.005 0.000 0.212 93 D C -0.111 176.267 176.300 0.130 0.000 0.965 93 D CA 0.926 55.109 54.000 0.304 0.000 0.879 93 D CB 0.347 41.378 40.800 0.384 0.000 0.921 93 D HN 0.343 nan 8.370 nan 0.000 0.510 94 Y N 0.173 120.461 120.300 -0.019 0.000 2.715 94 Y HA 0.146 4.699 4.550 0.004 0.000 0.331 94 Y C -0.435 175.451 175.900 -0.023 0.000 1.197 94 Y CA -1.503 56.554 58.100 -0.073 0.000 1.079 94 Y CB 0.808 39.225 38.460 -0.072 0.000 1.298 94 Y HN -0.384 nan 8.280 nan 0.000 0.477 95 T N 2.487 116.716 114.554 -0.542 0.000 2.934 95 T HA 0.404 4.757 4.350 0.005 0.000 0.306 95 T C -0.677 173.901 174.700 -0.203 0.000 1.042 95 T CA 0.191 62.067 62.100 -0.373 0.000 1.145 95 T CB -0.122 68.418 68.868 -0.547 0.000 0.982 95 T HN 0.340 nan 8.240 nan 0.000 0.544 96 V N 3.982 123.849 119.914 -0.079 0.000 2.525 96 V HA 0.465 4.588 4.120 0.005 0.000 0.299 96 V C -0.103 175.959 176.094 -0.053 0.000 1.034 96 V CA -0.848 61.413 62.300 -0.065 0.000 0.863 96 V CB 2.282 34.071 31.823 -0.056 0.000 0.999 96 V HN 1.074 nan 8.190 nan 0.000 0.423 97 T N 5.731 120.241 114.554 -0.074 0.000 2.812 97 T HA 0.727 5.080 4.350 0.005 0.000 0.282 97 T C -0.504 174.136 174.700 -0.100 0.000 0.990 97 T CA -0.323 61.728 62.100 -0.083 0.000 0.960 97 T CB 1.592 70.398 68.868 -0.103 0.000 0.948 97 T HN 0.362 nan 8.240 nan 0.000 0.438 98 I N 2.212 122.694 120.570 -0.146 0.000 2.433 98 I HA 0.527 4.700 4.170 0.005 0.000 0.292 98 I C 1.194 177.247 176.117 -0.107 0.000 1.001 98 I CA -0.838 60.376 61.300 -0.145 0.000 1.119 98 I CB 1.782 39.599 38.000 -0.304 0.000 1.289 98 I HN 0.806 nan 8.210 nan 0.000 0.438 99 G N 4.326 113.104 108.800 -0.037 0.000 2.481 99 G HA2 0.091 4.054 3.960 0.005 0.000 0.251 99 G HA3 0.091 4.054 3.960 0.005 0.000 0.251 99 G C -0.406 174.502 174.900 0.015 0.000 1.492 99 G CA -0.243 44.850 45.100 -0.012 0.000 1.060 99 G HN 0.512 nan 8.290 nan 0.000 0.553 100 D N -0.428 119.993 120.400 0.036 0.000 2.225 100 D HA 0.226 4.869 4.640 0.005 0.000 0.249 100 D C 0.251 176.606 176.300 0.091 0.000 1.052 100 D CA -0.052 53.984 54.000 0.060 0.000 0.909 100 D CB 0.746 41.570 40.800 0.041 0.000 1.186 100 D HN 0.437 nan 8.370 nan 0.000 0.431 101 N N -0.658 118.111 118.700 0.114 0.000 2.727 101 N HA -0.171 4.572 4.740 0.005 0.000 0.249 101 N C -0.671 174.926 175.510 0.146 0.000 1.048 101 N CA 0.019 53.138 53.050 0.114 0.000 0.714 101 N CB -0.720 37.807 38.487 0.067 0.000 0.959 101 N HN 0.083 nan 8.380 nan 0.000 0.544 102 V N 0.699 120.750 119.914 0.228 0.000 2.686 102 V HA 0.431 4.554 4.120 0.005 0.000 0.295 102 V C 0.485 176.727 176.094 0.247 0.000 1.057 102 V CA -0.235 62.227 62.300 0.270 0.000 1.012 102 V CB 1.578 33.614 31.823 0.355 0.000 1.006 102 V HN 0.194 nan 8.190 nan 0.000 0.477 103 L N 5.710 127.076 121.223 0.238 0.000 2.372 103 L HA 0.576 4.919 4.340 0.005 0.000 0.274 103 L C -0.805 176.253 176.870 0.312 0.000 0.988 103 L CA -0.047 54.928 54.840 0.225 0.000 0.833 103 L CB 1.547 43.708 42.059 0.170 0.000 1.236 103 L HN 0.471 nan 8.230 nan 0.000 0.410 104 I N 3.340 124.025 120.570 0.192 0.000 2.389 104 I HA 0.539 4.712 4.170 0.005 0.000 0.288 104 I C 0.447 176.680 176.117 0.194 0.000 0.999 104 I CA -0.543 60.868 61.300 0.184 0.000 1.129 104 I CB 1.800 39.866 38.000 0.110 0.000 1.288 104 I HN 0.601 nan 8.210 nan 0.000 0.444 105 A N 8.270 131.242 122.820 0.253 0.000 2.280 105 A HA 0.597 4.920 4.320 0.005 0.000 0.268 105 A C -2.391 175.301 177.584 0.180 0.000 1.111 105 A CA -1.173 51.016 52.037 0.253 0.000 0.814 105 A CB -0.451 18.728 19.000 0.299 0.000 1.093 105 A HN 0.456 nan 8.150 nan 0.000 0.498 106 P HA 0.011 nan 4.420 nan 0.000 0.267 106 P C -0.627 176.794 177.300 0.202 0.000 1.201 106 P CA 0.227 63.461 63.100 0.224 0.000 0.775 106 P CB 0.079 31.972 31.700 0.321 0.000 0.854 107 N N -1.438 117.354 118.700 0.154 0.000 2.669 107 N HA -0.141 4.602 4.740 0.005 0.000 0.266 107 N C -0.715 174.813 175.510 0.030 0.000 1.024 107 N CA 0.532 53.609 53.050 0.044 0.000 0.766 107 N CB -1.570 36.826 38.487 -0.151 0.000 0.898 107 N HN 0.133 nan 8.380 nan 0.000 0.548 108 V N 0.428 120.390 119.914 0.081 0.000 2.732 108 V HA 0.545 4.668 4.120 0.005 0.000 0.310 108 V C 0.723 176.865 176.094 0.079 0.000 1.053 108 V CA -0.265 62.084 62.300 0.082 0.000 0.957 108 V CB 2.345 34.229 31.823 0.101 0.000 1.018 108 V HN 0.326 nan 8.190 nan 0.000 0.452 109 T N 4.648 119.244 114.554 0.070 0.000 2.949 109 T HA 0.572 4.925 4.350 0.005 0.000 0.300 109 T C -1.029 173.717 174.700 0.077 0.000 0.988 109 T CA -0.291 61.854 62.100 0.074 0.000 0.993 109 T CB 0.978 69.876 68.868 0.050 0.000 0.984 109 T HN 0.214 nan 8.240 nan 0.000 0.442 110 L N 2.907 124.184 121.223 0.090 0.000 2.307 110 L HA 0.747 5.091 4.340 0.005 0.000 0.284 110 L C 0.196 177.119 176.870 0.089 0.000 1.023 110 L CA -0.184 54.706 54.840 0.083 0.000 0.810 110 L CB 1.858 43.964 42.059 0.078 0.000 1.231 110 L HN 0.631 nan 8.230 nan 0.000 0.423 111 S N 1.808 117.558 115.700 0.082 0.000 2.736 111 S HA 0.393 4.866 4.470 0.005 0.000 0.285 111 S C 0.528 175.186 174.600 0.096 0.000 1.163 111 S CA -0.430 57.819 58.200 0.082 0.000 1.025 111 S CB 1.274 64.510 63.200 0.060 0.000 1.030 111 S HN 0.473 nan 8.310 nan 0.000 0.486 112 V N 2.453 122.434 119.914 0.111 0.000 3.406 112 V HA 0.323 4.446 4.120 0.005 0.000 0.263 112 V C 0.629 176.813 176.094 0.150 0.000 1.172 112 V CA 0.691 63.082 62.300 0.153 0.000 1.140 112 V CB -0.724 31.193 31.823 0.157 0.000 0.784 112 V HN 0.752 nan 8.190 nan 0.000 0.467 113 T N 1.295 115.878 114.554 0.049 0.000 2.875 113 T HA 0.756 5.109 4.350 0.005 0.000 0.284 113 T C 0.229 174.735 174.700 -0.324 0.000 0.995 113 T CA 0.319 62.339 62.100 -0.133 0.000 1.060 113 T CB 1.449 70.225 68.868 -0.154 0.000 0.967 113 T HN 0.692 nan 8.240 nan 0.000 0.476 114 G N 0.663 108.958 108.800 -0.841 0.000 2.866 114 G HA2 0.635 4.598 3.960 0.005 0.000 0.289 114 G HA3 0.635 4.598 3.960 0.005 0.000 0.289 114 G C -1.793 172.278 174.900 -1.381 0.000 1.396 114 G CA -0.601 43.925 45.100 -0.958 0.000 0.848 114 G HN 0.672 nan 8.290 nan 0.000 0.515 115 H N 0.026 118.804 119.070 -0.486 0.000 2.806 115 H HA 0.398 4.956 4.556 0.004 0.000 0.367 115 H C -2.242 173.188 175.328 0.170 0.000 1.136 115 H CA -1.115 54.822 56.048 -0.185 0.000 1.178 115 H CB 2.314 32.019 29.762 -0.096 0.000 1.718 115 H HN 0.273 nan 8.280 nan 0.000 0.540 116 P HA -0.065 nan 4.420 nan 0.000 0.264 116 P C 1.173 178.622 177.300 0.248 0.000 1.183 116 P CA 0.102 63.406 63.100 0.340 0.000 0.763 116 P CB 1.234 33.078 31.700 0.239 0.000 0.807 117 V N 1.947 121.991 119.914 0.217 0.000 2.358 117 V HA -0.154 3.969 4.120 0.005 0.000 0.246 117 V C 1.538 177.708 176.094 0.126 0.000 1.047 117 V CA 1.434 63.828 62.300 0.156 0.000 1.035 117 V CB -1.166 30.736 31.823 0.131 0.000 0.658 117 V HN 0.667 nan 8.190 nan 0.000 0.452 118 H N 0.554 119.665 119.070 0.069 0.000 2.975 118 H HA -0.006 4.551 4.556 0.000 0.000 0.303 118 H C 1.592 176.921 175.328 0.000 0.000 1.023 118 H CA 0.413 56.474 56.048 0.022 0.000 1.473 118 H CB 0.664 30.406 29.762 -0.034 0.000 1.498 118 H HN 0.678 nan 8.280 nan 0.000 0.549 119 H N 2.446 121.453 119.070 -0.107 0.000 2.541 119 H HA -0.123 4.437 4.556 0.006 0.000 0.289 119 H C 1.467 176.878 175.328 0.138 0.000 1.054 119 H CA 1.504 57.554 56.048 0.003 0.000 1.250 119 H CB 0.275 29.994 29.762 -0.072 0.000 1.369 119 H HN 0.524 nan 8.280 nan 0.000 0.578 120 E N 0.946 121.085 120.200 -0.102 0.000 2.028 120 E HA -0.042 4.311 4.350 0.005 0.000 0.191 120 E C 1.907 178.512 176.600 0.008 0.000 0.988 120 E CA 1.269 57.626 56.400 -0.072 0.000 0.799 120 E CB -0.127 29.498 29.700 -0.125 0.000 0.755 120 E HN 0.611 nan 8.360 nan 0.000 0.447 121 L N 0.362 121.614 121.223 0.048 0.000 2.456 121 L HA -0.023 4.320 4.340 0.005 0.000 0.224 121 L C 1.708 178.619 176.870 0.068 0.000 1.148 121 L CA 1.076 55.946 54.840 0.051 0.000 0.825 121 L CB -0.372 41.731 42.059 0.073 0.000 0.937 121 L HN 0.070 nan 8.230 nan 0.000 0.450 122 R N -1.078 119.467 120.500 0.075 0.000 2.586 122 R HA 0.203 4.546 4.340 0.005 0.000 0.336 122 R C 1.286 177.600 176.300 0.023 0.000 1.060 122 R CA -0.285 55.847 56.100 0.053 0.000 1.079 122 R CB -0.134 30.197 30.300 0.051 0.000 1.317 122 R HN 0.074 nan 8.270 nan 0.000 0.568 123 K N 1.635 122.059 120.400 0.040 0.000 2.059 123 K HA -0.171 4.152 4.320 0.005 0.000 0.212 123 K C 0.522 177.127 176.600 0.009 0.000 1.050 123 K CA 2.331 58.641 56.287 0.039 0.000 0.927 123 K CB -0.169 32.357 32.500 0.044 0.000 0.714 123 K HN 0.488 nan 8.250 nan 0.000 0.447 124 N N -0.516 118.186 118.700 0.003 0.000 2.295 124 N HA 0.114 4.857 4.740 0.005 0.000 0.221 124 N C 0.141 175.636 175.510 -0.025 0.000 1.129 124 N CA 0.201 53.247 53.050 -0.007 0.000 0.836 124 N CB 1.120 39.608 38.487 0.002 0.000 1.040 124 N HN 0.247 nan 8.380 nan 0.000 0.494 125 G N 1.126 109.898 108.800 -0.046 0.000 2.198 125 G HA2 -0.310 3.653 3.960 0.005 0.000 0.257 125 G HA3 -0.310 3.653 3.960 0.005 0.000 0.257 125 G C -0.220 174.672 174.900 -0.012 0.000 1.042 125 G CA -0.183 44.866 45.100 -0.085 0.000 0.791 125 G HN 0.358 nan 8.290 nan 0.000 0.502 126 E N -0.265 119.936 120.200 0.002 0.000 2.467 126 E HA 0.478 4.831 4.350 0.005 0.000 0.264 126 E C 1.175 177.773 176.600 -0.004 0.000 1.020 126 E CA 1.168 57.552 56.400 -0.027 0.000 0.945 126 E CB 0.268 29.981 29.700 0.021 0.000 0.942 126 E HN 0.738 nan 8.360 nan 0.000 0.449 127 M N 0.801 120.209 119.600 -0.320 0.000 2.664 127 M HA 0.628 5.112 4.480 0.005 0.000 0.279 127 M C -1.423 174.610 176.300 -0.445 0.000 1.275 127 M CA -1.232 53.750 55.300 -0.529 0.000 0.829 127 M CB 1.778 33.923 32.600 -0.758 0.000 1.727 127 M HN 0.421 nan 8.290 nan 0.000 0.459 128 Y N -1.880 118.292 120.300 -0.214 0.000 2.545 128 Y HA 0.913 5.468 4.550 0.009 0.000 0.348 128 Y C -1.254 174.636 175.900 -0.017 0.000 1.002 128 Y CA -1.210 56.879 58.100 -0.020 0.000 1.039 128 Y CB 1.710 40.156 38.460 -0.024 0.000 1.271 128 Y HN 0.729 nan 8.280 nan 0.000 0.467 129 S N 2.129 117.870 115.700 0.068 0.000 2.594 129 S HA 0.700 5.174 4.470 0.005 0.000 0.296 129 S C -1.866 172.576 174.600 -0.264 0.000 1.124 129 S CA -0.570 57.641 58.200 0.019 0.000 1.011 129 S CB 0.445 63.748 63.200 0.172 0.000 1.016 129 S HN 0.489 nan 8.310 nan 0.000 0.485 130 F N 3.743 123.882 119.950 0.315 0.000 2.553 130 F HA 0.433 4.964 4.527 0.006 0.000 0.335 130 F C -2.258 173.627 175.800 0.142 0.000 1.148 130 F CA -2.127 56.013 58.000 0.233 0.000 0.963 130 F CB 1.463 40.570 39.000 0.178 0.000 1.217 130 F HN 0.283 nan 8.300 nan 0.000 0.441 131 P HA 0.018 nan 4.420 nan 0.000 0.269 131 P C -0.412 176.920 177.300 0.053 0.000 1.200 131 P CA 0.459 63.557 63.100 -0.003 0.000 0.779 131 P CB 1.118 32.716 31.700 -0.169 0.000 0.841 132 I N 0.712 121.284 120.570 0.004 0.000 2.498 132 I HA 0.235 4.409 4.170 0.005 0.000 0.290 132 I C -0.172 175.935 176.117 -0.017 0.000 1.032 132 I CA -0.258 61.052 61.300 0.017 0.000 1.073 132 I CB 2.080 40.099 38.000 0.033 0.000 1.251 132 I HN 0.125 nan 8.210 nan 0.000 0.426 133 T N 6.495 121.042 114.554 -0.011 0.000 2.786 133 T HA 0.559 4.912 4.350 0.005 0.000 0.283 133 T C -0.320 174.374 174.700 -0.009 0.000 0.992 133 T CA -0.432 61.653 62.100 -0.024 0.000 0.954 133 T CB 1.085 69.937 68.868 -0.027 0.000 0.934 133 T HN 0.149 nan 8.240 nan 0.000 0.440 134 I N 2.958 123.521 120.570 -0.011 0.000 2.362 134 I HA 0.423 4.596 4.170 0.005 0.000 0.289 134 I C 1.189 177.313 176.117 0.012 0.000 0.994 134 I CA -0.574 60.733 61.300 0.011 0.000 1.158 134 I CB 0.934 38.949 38.000 0.024 0.000 1.315 134 I HN 0.727 nan 8.210 nan 0.000 0.451 135 G N 6.406 115.220 108.800 0.023 0.000 2.529 135 G HA2 0.102 4.065 3.960 0.005 0.000 0.277 135 G HA3 0.102 4.065 3.960 0.005 0.000 0.277 135 G C 0.179 175.103 174.900 0.040 0.000 1.383 135 G CA -0.547 44.567 45.100 0.024 0.000 1.050 135 G HN 0.670 nan 8.290 nan 0.000 0.526 136 N N 0.139 118.863 118.700 0.040 0.000 2.509 136 N HA 0.109 4.852 4.740 0.005 0.000 0.287 136 N C -0.178 175.373 175.510 0.068 0.000 1.121 136 N CA -0.088 52.993 53.050 0.051 0.000 0.977 136 N CB 0.806 39.316 38.487 0.037 0.000 1.167 136 N HN 0.580 nan 8.380 nan 0.000 0.476 137 N N -1.535 117.215 118.700 0.083 0.000 2.721 137 N HA -0.174 4.570 4.740 0.005 0.000 0.249 137 N C -0.895 174.690 175.510 0.125 0.000 1.072 137 N CA 0.116 53.222 53.050 0.093 0.000 0.710 137 N CB -1.137 37.390 38.487 0.067 0.000 0.993 137 N HN 0.197 nan 8.380 nan 0.000 0.547 138 V N -0.085 119.916 119.914 0.145 0.000 2.743 138 V HA 0.517 4.640 4.120 0.005 0.000 0.301 138 V C 0.097 176.352 176.094 0.269 0.000 1.057 138 V CA -0.346 62.055 62.300 0.168 0.000 1.006 138 V CB 1.175 33.074 31.823 0.126 0.000 1.024 138 V HN 0.396 nan 8.190 nan 0.000 0.473 139 W N 5.612 126.948 121.300 0.061 0.000 2.647 139 W HA 0.674 5.338 4.660 0.007 0.000 0.328 139 W C -1.295 175.264 176.519 0.067 0.000 1.018 139 W CA -1.537 55.845 57.345 0.062 0.000 1.245 139 W CB 0.826 30.315 29.460 0.049 0.000 1.356 139 W HN 0.391 nan 8.180 nan 0.000 0.443 140 I N 6.408 126.963 120.570 -0.024 0.000 2.353 140 I HA 0.492 4.665 4.170 0.005 0.000 0.293 140 I C 1.327 177.250 176.117 -0.323 0.000 0.992 140 I CA -0.525 60.663 61.300 -0.187 0.000 1.268 140 I CB 0.983 38.992 38.000 0.014 0.000 1.387 140 I HN 0.601 nan 8.210 nan 0.000 0.478 141 G N 3.819 112.367 108.800 -0.420 0.000 2.653 141 G HA2 0.231 4.194 3.960 0.005 0.000 0.265 141 G HA3 0.231 4.194 3.960 0.005 0.000 0.265 141 G C -0.186 174.710 174.900 -0.006 0.000 1.237 141 G CA -0.428 44.508 45.100 -0.273 0.000 0.946 141 G HN 0.572 nan 8.290 nan 0.000 0.522 142 S N -0.683 115.063 115.700 0.077 0.000 2.580 142 S HA 0.243 4.716 4.470 0.005 0.000 0.274 142 S C 0.332 175.079 174.600 0.245 0.000 1.329 142 S CA -0.151 58.162 58.200 0.189 0.000 1.036 142 S CB 0.220 63.541 63.200 0.203 0.000 0.919 142 S HN 0.704 nan 8.310 nan 0.000 0.515 143 H N -1.665 117.439 119.070 0.056 0.000 2.791 143 H HA -0.137 4.422 4.556 0.005 0.000 0.302 143 H C -0.374 174.972 175.328 0.030 0.000 1.198 143 H CA -0.060 56.016 56.048 0.046 0.000 1.145 143 H CB -1.867 27.919 29.762 0.041 0.000 1.385 143 H HN 0.189 nan 8.280 nan 0.000 0.409 144 V N 0.887 120.872 119.914 0.119 0.000 2.904 144 V HA 0.339 4.462 4.120 0.005 0.000 0.305 144 V C 0.740 176.870 176.094 0.060 0.000 1.067 144 V CA -0.404 61.936 62.300 0.066 0.000 1.044 144 V CB 2.259 34.098 31.823 0.027 0.000 1.050 144 V HN 0.098 nan 8.190 nan 0.000 0.475 145 V N 4.608 124.552 119.914 0.049 0.000 2.488 145 V HA 0.442 4.565 4.120 0.005 0.000 0.293 145 V C -0.460 175.662 176.094 0.047 0.000 1.027 145 V CA -0.271 62.059 62.300 0.049 0.000 0.862 145 V CB 1.540 33.391 31.823 0.048 0.000 1.008 145 V HN 0.627 nan 8.190 nan 0.000 0.428 146 I N 4.803 125.404 120.570 0.052 0.000 2.304 146 I HA 0.354 4.527 4.170 0.005 0.000 0.291 146 I C 0.632 176.787 176.117 0.064 0.000 1.018 146 I CA 0.046 61.378 61.300 0.052 0.000 1.260 146 I CB 0.863 38.893 38.000 0.051 0.000 1.390 146 I HN 0.625 nan 8.210 nan 0.000 0.475 147 N N 7.147 125.889 118.700 0.069 0.000 2.379 147 N HA 0.306 5.050 4.740 0.005 0.000 0.260 147 N C -2.473 173.109 175.510 0.119 0.000 1.254 147 N CA -1.417 51.688 53.050 0.091 0.000 0.958 147 N CB 0.526 39.068 38.487 0.092 0.000 1.208 147 N HN 0.249 nan 8.380 nan 0.000 0.532 148 P HA -0.023 nan 4.420 nan 0.000 0.265 148 P C 0.278 177.710 177.300 0.220 0.000 1.187 148 P CA 0.745 64.000 63.100 0.259 0.000 0.766 148 P CB 0.224 32.186 31.700 0.437 0.000 0.820 149 G N 1.206 110.151 108.800 0.242 0.000 2.258 149 G HA2 -0.225 3.739 3.960 0.005 0.000 0.274 149 G HA3 -0.225 3.739 3.960 0.005 0.000 0.274 149 G C 0.109 175.042 174.900 0.055 0.000 1.021 149 G CA -0.097 45.090 45.100 0.146 0.000 0.798 149 G HN 0.513 nan 8.290 nan 0.000 0.507 150 V N 0.340 120.290 119.914 0.060 0.000 2.567 150 V HA 0.667 4.790 4.120 0.005 0.000 0.289 150 V C 0.652 176.760 176.094 0.024 0.000 1.049 150 V CA 0.103 62.423 62.300 0.033 0.000 0.969 150 V CB 1.864 33.711 31.823 0.040 0.000 0.995 150 V HN 0.313 nan 8.190 nan 0.000 0.471 151 T N 5.854 120.415 114.554 0.013 0.000 2.824 151 T HA 0.569 4.922 4.350 0.005 0.000 0.282 151 T C -0.642 174.064 174.700 0.010 0.000 0.993 151 T CA -0.325 61.780 62.100 0.008 0.000 0.967 151 T CB 1.105 69.973 68.868 0.001 0.000 0.960 151 T HN 0.254 nan 8.240 nan 0.000 0.441 152 I N 3.155 123.733 120.570 0.013 0.000 2.354 152 I HA 0.360 4.533 4.170 0.005 0.000 0.286 152 I C 1.132 177.261 176.117 0.020 0.000 1.007 152 I CA -0.911 60.400 61.300 0.018 0.000 1.167 152 I CB 0.588 38.603 38.000 0.026 0.000 1.320 152 I HN 0.754 nan 8.210 nan 0.000 0.458 153 G N 5.243 114.054 108.800 0.018 0.000 2.491 153 G HA2 0.084 4.047 3.960 0.005 0.000 0.238 153 G HA3 0.084 4.047 3.960 0.005 0.000 0.238 153 G C 0.027 174.944 174.900 0.030 0.000 1.277 153 G CA -0.408 44.704 45.100 0.020 0.000 0.851 153 G HN 0.581 nan 8.290 nan 0.000 0.573 154 D N 0.405 120.821 120.400 0.028 0.000 2.548 154 D HA -0.094 4.549 4.640 0.005 0.000 0.231 154 D C 1.116 177.444 176.300 0.046 0.000 1.142 154 D CA 1.080 55.102 54.000 0.037 0.000 0.866 154 D CB 0.257 41.074 40.800 0.029 0.000 1.190 154 D HN 0.627 nan 8.370 nan 0.000 0.469 155 N N -0.847 117.889 118.700 0.060 0.000 2.863 155 N HA -0.188 4.555 4.740 0.005 0.000 0.245 155 N C -0.385 175.175 175.510 0.084 0.000 1.001 155 N CA 0.765 53.858 53.050 0.072 0.000 0.901 155 N CB -0.686 37.835 38.487 0.056 0.000 1.124 155 N HN 0.181 nan 8.380 nan 0.000 0.582 156 S N -0.179 115.566 115.700 0.076 0.000 2.645 156 S HA 0.622 5.095 4.470 0.005 0.000 0.266 156 S C 0.271 174.925 174.600 0.089 0.000 1.258 156 S CA -0.504 57.737 58.200 0.069 0.000 0.990 156 S CB 1.953 65.178 63.200 0.042 0.000 0.967 156 S HN 0.108 nan 8.310 nan 0.000 0.556 157 V N 2.274 122.220 119.914 0.053 0.000 2.638 157 V HA 0.448 4.571 4.120 0.005 0.000 0.306 157 V C -1.031 174.997 176.094 -0.110 0.000 1.052 157 V CA -0.644 61.654 62.300 -0.003 0.000 0.885 157 V CB 1.776 33.637 31.823 0.063 0.000 0.999 157 V HN 0.641 nan 8.190 nan 0.000 0.424 158 I N 3.782 124.217 120.570 -0.224 0.000 2.382 158 I HA 0.414 4.588 4.170 0.005 0.000 0.285 158 I C 1.026 176.962 176.117 -0.300 0.000 1.007 158 I CA -0.075 61.110 61.300 -0.191 0.000 1.142 158 I CB 1.085 39.014 38.000 -0.119 0.000 1.289 158 I HN 0.744 nan 8.210 nan 0.000 0.453 159 G N 4.497 113.163 108.800 -0.222 0.000 2.720 159 G HA2 0.276 4.239 3.960 0.005 0.000 0.237 159 G HA3 0.276 4.239 3.960 0.005 0.000 0.237 159 G C 0.357 175.157 174.900 -0.165 0.000 1.239 159 G CA -0.197 44.776 45.100 -0.213 0.000 0.847 159 G HN 0.824 nan 8.290 nan 0.000 0.593 160 A N -0.398 122.345 122.820 -0.128 0.000 2.462 160 A HA 0.561 4.884 4.320 0.005 0.000 0.243 160 A C 1.674 179.243 177.584 -0.025 0.000 1.076 160 A CA 1.069 53.070 52.037 -0.059 0.000 0.773 160 A CB -0.137 18.844 19.000 -0.032 0.000 1.010 160 A HN 2.641 nan 8.150 nan 0.000 0.493 161 G N 1.131 109.943 108.800 0.020 0.000 2.184 161 G HA2 -0.220 3.743 3.960 0.005 0.000 0.264 161 G HA3 -0.220 3.743 3.960 0.005 0.000 0.264 161 G C 0.483 175.402 174.900 0.031 0.000 0.975 161 G CA 0.696 45.820 45.100 0.041 0.000 0.642 161 G HN 1.898 nan 8.290 nan 0.000 0.536 162 S N 0.198 115.904 115.700 0.010 0.000 2.584 162 S HA 0.715 5.188 4.470 0.005 0.000 0.273 162 S C 0.122 174.734 174.600 0.020 0.000 1.311 162 S CA -0.760 57.444 58.200 0.007 0.000 1.034 162 S CB 2.094 65.285 63.200 -0.014 0.000 0.939 162 S HN 0.291 nan 8.310 nan 0.000 0.513 163 I N 2.995 123.578 120.570 0.022 0.000 2.337 163 I HA 0.247 4.420 4.170 0.005 0.000 0.285 163 I C -0.432 175.700 176.117 0.025 0.000 1.041 163 I CA -1.091 60.226 61.300 0.029 0.000 1.199 163 I CB 0.677 38.696 38.000 0.032 0.000 1.370 163 I HN 0.459 nan 8.210 nan 0.000 0.470 164 V N 6.666 126.596 119.914 0.026 0.000 2.389 164 V HA 0.241 4.364 4.120 0.005 0.000 0.264 164 V C 1.241 177.355 176.094 0.032 0.000 1.049 164 V CA -0.114 62.200 62.300 0.024 0.000 0.932 164 V CB 0.794 32.630 31.823 0.021 0.000 1.011 164 V HN 0.868 nan 8.190 nan 0.000 0.475 165 T N 0.961 115.532 114.554 0.028 0.000 3.040 165 T HA 0.387 4.740 4.350 0.005 0.000 0.266 165 T C 0.271 174.982 174.700 0.019 0.000 1.005 165 T CA -0.214 61.905 62.100 0.032 0.000 0.906 165 T CB 0.181 69.068 68.868 0.032 0.000 1.082 165 T HN 0.509 nan 8.240 nan 0.000 0.531 166 K N 1.030 121.437 120.400 0.012 0.000 2.532 166 K HA 0.466 4.789 4.320 0.005 0.000 0.265 166 K C -1.588 175.014 176.600 0.003 0.000 0.948 166 K CA -0.986 55.302 56.287 0.002 0.000 0.842 166 K CB 1.738 34.237 32.500 -0.001 0.000 1.392 166 K HN -0.015 nan 8.250 nan 0.000 0.436 167 D N 1.324 121.722 120.400 -0.002 0.000 2.419 167 D HA 0.052 4.695 4.640 0.005 0.000 0.236 167 D C -0.126 176.175 176.300 0.002 0.000 1.165 167 D CA 0.389 54.389 54.000 0.000 0.000 0.882 167 D CB 0.468 41.265 40.800 -0.005 0.000 1.201 167 D HN 0.190 nan 8.370 nan 0.000 0.443 168 I N 2.796 123.369 120.570 0.005 0.000 2.406 168 I HA 0.238 4.411 4.170 0.005 0.000 0.290 168 I C -2.181 173.941 176.117 0.008 0.000 0.999 168 I CA -2.443 58.861 61.300 0.006 0.000 1.124 168 I CB 1.333 39.337 38.000 0.007 0.000 1.289 168 I HN 0.055 nan 8.210 nan 0.000 0.441 169 P HA 0.260 nan 4.420 nan 0.000 0.272 169 P C -2.708 174.601 177.300 0.016 0.000 1.240 169 P CA -1.326 61.780 63.100 0.010 0.000 0.791 169 P CB -0.393 31.312 31.700 0.008 0.000 0.978 170 P HA 0.123 nan 4.420 nan 0.000 0.276 170 P C -0.476 176.840 177.300 0.027 0.000 1.244 170 P CA -0.127 62.988 63.100 0.024 0.000 0.801 170 P CB -0.129 31.583 31.700 0.021 0.000 1.006 171 N N -2.505 116.216 118.700 0.035 0.000 2.747 171 N HA -0.121 4.622 4.740 0.005 0.000 0.249 171 N C 0.009 175.542 175.510 0.038 0.000 1.107 171 N CA 0.650 53.724 53.050 0.039 0.000 0.707 171 N CB -1.888 36.618 38.487 0.032 0.000 1.054 171 N HN 0.410 nan 8.380 nan 0.000 0.555 172 V N -4.785 115.151 119.914 0.037 0.000 3.141 172 V HA 0.859 4.982 4.120 0.005 0.000 0.312 172 V C 0.037 176.152 176.094 0.034 0.000 1.157 172 V CA -0.943 61.376 62.300 0.032 0.000 1.041 172 V CB 2.499 34.334 31.823 0.020 0.000 1.071 172 V HN -0.181 nan 8.190 nan 0.000 0.441 173 V N 2.118 122.049 119.914 0.028 0.000 2.334 173 V HA 0.851 4.974 4.120 0.005 0.000 0.281 173 V C 0.477 176.572 176.094 0.001 0.000 1.016 173 V CA 0.310 62.622 62.300 0.020 0.000 0.832 173 V CB 0.767 32.610 31.823 0.033 0.000 0.999 173 V HN 1.405 nan 8.190 nan 0.000 0.439 174 A N 4.274 127.084 122.820 -0.015 0.000 2.355 174 A HA 1.062 5.385 4.320 0.005 0.000 0.324 174 A C -0.182 177.381 177.584 -0.035 0.000 1.117 174 A CA 0.005 52.031 52.037 -0.018 0.000 0.785 174 A CB 1.891 20.884 19.000 -0.012 0.000 1.254 174 A HN 1.581 nan 8.150 nan 0.000 0.453 175 A N -0.068 122.737 122.820 -0.025 0.000 2.540 175 A HA 0.977 5.301 4.320 0.005 0.000 0.291 175 A C 0.017 177.592 177.584 -0.014 0.000 1.083 175 A CA 0.236 52.255 52.037 -0.030 0.000 0.650 175 A CB 0.368 19.347 19.000 -0.036 0.000 1.292 175 A HN 2.938 nan 8.150 nan 0.000 0.435 176 G N -2.100 106.694 108.800 -0.011 0.000 2.479 176 G HA2 0.486 4.449 3.960 0.005 0.000 0.686 176 G HA3 0.486 4.449 3.960 0.005 0.000 0.686 176 G C -1.200 173.703 174.900 0.005 0.000 1.295 176 G CA -0.157 44.942 45.100 -0.002 0.000 0.922 176 G HN 1.873 nan 8.290 nan 0.000 0.582 177 V N 2.784 122.703 119.914 0.009 0.000 2.385 177 V HA 0.544 4.667 4.120 0.005 0.000 0.277 177 V C -1.362 174.740 176.094 0.014 0.000 1.012 177 V CA -0.772 61.537 62.300 0.014 0.000 0.832 177 V CB 1.068 32.902 31.823 0.018 0.000 1.028 177 V HN 0.903 nan 8.190 nan 0.000 0.436 178 P HA 0.283 nan 4.420 nan 0.000 0.276 178 P C 0.105 177.410 177.300 0.009 0.000 1.244 178 P CA -0.410 62.699 63.100 0.015 0.000 0.801 178 P CB 0.857 32.567 31.700 0.016 0.000 1.006 179 C N 2.509 121.814 119.300 0.009 0.000 2.563 179 C HA 0.138 4.602 4.460 0.005 0.000 0.411 179 C C 0.557 175.547 174.990 0.001 0.000 1.386 179 C CA 0.121 59.140 59.018 0.002 0.000 1.703 179 C CB -1.259 26.482 27.740 0.000 0.000 2.596 179 C HN 0.478 nan 8.230 nan 0.000 0.605 180 R N 3.846 124.345 120.500 -0.002 0.000 2.740 180 R HA 0.451 4.794 4.340 0.005 0.000 0.273 180 R C -1.335 174.964 176.300 -0.002 0.000 0.998 180 R CA -0.845 55.255 56.100 -0.001 0.000 0.900 180 R CB 1.509 31.809 30.300 0.000 0.000 1.223 180 R HN 0.514 nan 8.270 nan 0.000 0.466 181 V N 4.194 124.108 119.914 -0.000 0.000 2.521 181 V HA 0.027 4.150 4.120 0.005 0.000 0.286 181 V C 1.750 177.844 176.094 0.001 0.000 1.034 181 V CA 0.385 62.686 62.300 0.001 0.000 1.045 181 V CB 0.500 32.325 31.823 0.003 0.000 0.974 181 V HN 0.743 nan 8.190 nan 0.000 0.480 182 I N 2.947 123.518 120.570 0.002 0.000 3.339 182 I HA 0.377 4.550 4.170 0.005 0.000 0.285 182 I C 0.808 176.928 176.117 0.004 0.000 1.201 182 I CA 0.208 61.509 61.300 0.002 0.000 1.434 182 I CB 0.214 38.214 38.000 0.001 0.000 1.152 182 I HN 0.746 nan 8.210 nan 0.000 0.443 183 R N 1.206 121.712 120.500 0.009 0.000 2.828 183 R HA 0.388 4.731 4.340 0.005 0.000 0.280 183 R C -1.596 174.716 176.300 0.019 0.000 1.020 183 R CA -0.765 55.342 56.100 0.012 0.000 0.855 183 R CB 1.097 31.404 30.300 0.012 0.000 1.278 183 R HN 0.097 nan 8.270 nan 0.000 0.495 184 E N 1.351 121.563 120.200 0.021 0.000 2.231 184 E HA 0.354 4.707 4.350 0.005 0.000 0.277 184 E C -0.587 176.034 176.600 0.035 0.000 0.999 184 E CA -0.909 55.507 56.400 0.026 0.000 0.827 184 E CB 1.177 30.890 29.700 0.022 0.000 1.101 184 E HN 0.446 nan 8.360 nan 0.000 0.393 185 I N 5.704 126.300 120.570 0.043 0.000 2.483 185 I HA 0.017 4.190 4.170 0.005 0.000 0.291 185 I C 0.800 176.945 176.117 0.047 0.000 1.112 185 I CA 0.039 61.372 61.300 0.054 0.000 1.350 185 I CB -0.384 37.654 38.000 0.064 0.000 1.419 185 I HN 0.522 nan 8.210 nan 0.000 0.523 186 N N 4.442 123.172 118.700 0.049 0.000 2.620 186 N HA 0.218 4.962 4.740 0.005 0.000 0.307 186 N C -0.096 175.447 175.510 0.055 0.000 1.316 186 N CA -0.763 52.316 53.050 0.048 0.000 0.931 186 N CB 0.619 39.135 38.487 0.048 0.000 1.116 186 N HN 0.317 nan 8.380 nan 0.000 0.573 187 D N -0.683 119.757 120.400 0.067 0.000 2.323 187 D HA 0.028 4.671 4.640 0.005 0.000 0.209 187 D C 1.788 178.165 176.300 0.128 0.000 0.973 187 D CA 0.341 54.384 54.000 0.072 0.000 0.874 187 D CB -0.061 40.798 40.800 0.100 0.000 0.930 187 D HN 0.403 nan 8.370 nan 0.000 0.521 188 R N 0.801 121.404 120.500 0.172 0.000 2.081 188 R HA -0.117 4.226 4.340 0.005 0.000 0.235 188 R C 0.763 177.202 176.300 0.233 0.000 1.131 188 R CA 1.135 57.393 56.100 0.263 0.000 0.960 188 R CB 0.022 30.410 30.300 0.147 0.000 0.856 188 R HN 0.127 nan 8.270 nan 0.000 0.436 189 D N 0.322 120.805 120.400 0.138 0.000 2.354 189 D HA -0.149 4.495 4.640 0.005 0.000 0.216 189 D C 1.364 177.712 176.300 0.080 0.000 0.970 189 D CA 0.865 54.944 54.000 0.131 0.000 0.905 189 D CB 0.035 40.898 40.800 0.105 0.000 0.903 189 D HN 0.203 nan 8.370 nan 0.000 0.508 190 K N -0.171 120.202 120.400 -0.043 0.000 2.365 190 K HA -0.030 4.293 4.320 0.005 0.000 0.197 190 K C 1.354 177.751 176.600 -0.339 0.000 1.042 190 K CA 0.523 56.677 56.287 -0.222 0.000 0.987 190 K CB 0.348 32.627 32.500 -0.369 0.000 0.779 190 K HN 0.393 nan 8.250 nan 0.000 0.484 191 H N -2.203 116.941 119.070 0.123 0.000 2.501 191 H HA 0.074 4.633 4.556 0.005 0.000 0.281 191 H C -0.006 175.329 175.328 0.012 0.000 0.988 191 H CA 0.139 56.229 56.048 0.070 0.000 1.232 191 H CB 0.203 30.004 29.762 0.064 0.000 1.455 191 H HN -0.043 nan 8.280 nan 0.000 0.501 192 Y N 2.451 122.844 120.300 0.155 0.000 2.404 192 Y HA 0.022 4.575 4.550 0.005 0.000 0.344 192 Y C 0.697 176.647 175.900 0.084 0.000 0.970 192 Y CA -0.676 57.449 58.100 0.042 0.000 1.180 192 Y CB 0.326 38.795 38.460 0.015 0.000 1.138 192 Y HN 0.177 nan 8.280 nan 0.000 0.510 193 Y N 1.474 121.917 120.300 0.238 0.000 2.503 193 Y HA 0.318 4.871 4.550 0.005 0.000 0.278 193 Y C -0.504 175.591 175.900 0.325 0.000 1.111 193 Y CA -0.873 57.355 58.100 0.214 0.000 1.270 193 Y CB 0.358 38.892 38.460 0.122 0.000 1.063 193 Y HN 0.296 nan 8.280 nan 0.000 0.548 194 F N 1.373 121.328 119.950 0.009 0.000 2.722 194 F HA 0.501 5.031 4.527 0.005 0.000 0.336 194 F C 0.223 176.137 175.800 0.191 0.000 1.216 194 F CA -1.736 56.353 58.000 0.148 0.000 1.065 194 F CB 0.760 39.878 39.000 0.197 0.000 1.325 194 F HN 0.008 nan 8.300 nan 0.000 0.524 195 K N 2.074 122.140 120.400 -0.556 0.000 1.902 195 K HA -0.273 4.050 4.320 0.005 0.000 0.144 195 K C 0.057 176.599 176.600 -0.097 0.000 0.912 195 K CA 2.591 58.591 56.287 -0.479 0.000 0.315 195 K CB -0.879 31.121 32.500 -0.833 0.000 0.723 195 K HN 0.823 nan 8.250 nan 0.000 0.785 196 D N -0.088 120.292 120.400 -0.033 0.000 2.587 196 D HA 0.105 4.748 4.640 0.005 0.000 0.233 196 D C -0.474 175.755 176.300 -0.118 0.000 1.213 196 D CA 0.179 54.228 54.000 0.081 0.000 0.827 196 D CB -0.087 40.653 40.800 -0.100 0.000 1.006 196 D HN 0.209 nan 8.370 nan 0.000 0.490 197 Y N 1.329 121.537 120.300 -0.153 0.000 2.331 197 Y HA 0.412 4.965 4.550 0.005 0.000 0.338 197 Y C 1.105 176.503 175.900 -0.836 0.000 0.976 197 Y CA -0.599 57.210 58.100 -0.485 0.000 1.137 197 Y CB 1.145 39.212 38.460 -0.654 0.000 1.172 197 Y HN -0.100 nan 8.280 nan 0.000 0.478 198 K N 1.394 121.443 120.400 -0.584 0.000 2.177 198 K HA 0.875 5.198 4.320 0.005 0.000 0.238 198 K C -1.056 175.503 176.600 -0.067 0.000 1.015 198 K CA -0.597 55.358 56.287 -0.554 0.000 0.922 198 K CB 1.597 33.758 32.500 -0.564 0.000 1.127 198 K HN 0.619 nan 8.250 nan 0.000 0.469 199 V N 1.009 120.954 119.914 0.052 0.000 2.488 199 V HA 0.344 4.467 4.120 0.005 0.000 0.293 199 V C -0.759 175.392 176.094 0.096 0.000 1.027 199 V CA -0.668 61.734 62.300 0.169 0.000 0.862 199 V CB 1.361 33.328 31.823 0.240 0.000 1.008 199 V HN 0.946 nan 8.190 nan 0.000 0.428 200 E N 4.113 124.353 120.200 0.068 0.000 2.344 200 E HA 0.121 4.474 4.350 0.005 0.000 0.270 200 E C 1.412 178.040 176.600 0.047 0.000 1.021 200 E CA 0.801 57.230 56.400 0.049 0.000 0.887 200 E CB 1.847 31.564 29.700 0.029 0.000 0.997 200 E HN 1.022 nan 8.360 nan 0.000 0.429 201 S N 2.840 118.571 115.700 0.052 0.000 2.409 201 S HA -0.228 4.245 4.470 0.005 0.000 0.237 201 S C 1.170 175.784 174.600 0.024 0.000 1.060 201 S CA 1.537 59.763 58.200 0.044 0.000 1.052 201 S CB -0.515 62.716 63.200 0.052 0.000 0.871 201 S HN 0.531 nan 8.310 nan 0.000 0.465 202 S N 0.000 115.710 115.700 0.017 0.000 2.498 202 S HA 0.000 4.473 4.470 0.005 0.000 0.327 202 S CA 0.000 58.205 58.200 0.009 0.000 1.107 202 S CB 0.000 63.205 63.200 0.008 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517