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 3gf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILSDKDIID YVTSKRIIIK PFNKDFVGPC SYDVTLGDEF IIYDDEVYDL DATA SEQUENCE SKELNYKRIK IKNSILVCPL NYNLTEEKIN YFKEKYNVDY VVEGGVLGTT DATA SEQUENCE NEYIELPNDI SAQYQGRSSL GRVFLTSHQT AGWIDAGFKG KITLQIVAFD DATA SEQUENCE KPVILYKNQR IGQLIFSKLL SPADVGYSER KTSKYAYQKS VMPSLIHLD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 I N 4.254 124.838 120.570 0.024 0.000 2.365 2 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 2 I C -0.541 175.592 176.117 0.027 0.000 1.004 2 I CA -0.841 60.477 61.300 0.029 0.000 1.311 2 I CB 1.152 39.169 38.000 0.029 0.000 1.401 2 I HN 0.477 nan 8.210 nan 0.000 0.491 3 L N 6.250 127.489 121.223 0.026 0.000 2.410 3 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 3 L C 0.715 177.618 176.870 0.054 0.000 1.152 3 L CA 0.614 55.453 54.840 -0.001 0.000 0.855 3 L CB 0.665 42.667 42.059 -0.095 0.000 1.129 3 L HN 0.724 nan 8.230 nan 0.000 0.463 4 S N 0.740 116.468 115.700 0.046 0.000 2.713 4 S HA 0.319 4.789 4.470 -0.000 0.000 0.277 4 S C 0.885 175.534 174.600 0.083 0.000 1.168 4 S CA -0.155 58.083 58.200 0.064 0.000 0.994 4 S CB 0.868 64.099 63.200 0.051 0.000 1.054 4 S HN 0.675 nan 8.310 nan 0.000 0.555 5 D N 1.543 121.999 120.400 0.093 0.000 2.230 5 D HA -0.347 4.293 4.640 -0.000 0.000 0.189 5 D C 1.670 178.033 176.300 0.105 0.000 1.006 5 D CA 2.324 56.392 54.000 0.113 0.000 0.853 5 D CB -0.624 40.236 40.800 0.099 0.000 0.959 5 D HN 0.816 nan 8.370 nan 0.000 0.449 6 K N 0.267 120.716 120.400 0.081 0.000 2.211 6 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 6 K C 1.290 177.938 176.600 0.080 0.000 1.050 6 K CA 1.439 57.771 56.287 0.076 0.000 0.945 6 K CB -0.134 32.402 32.500 0.060 0.000 0.732 6 K HN 0.108 nan 8.250 nan 0.000 0.451 7 D N 1.545 121.991 120.400 0.077 0.000 2.144 7 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 7 D C 2.089 178.435 176.300 0.075 0.000 0.984 7 D CA 1.172 55.231 54.000 0.098 0.000 0.834 7 D CB -0.114 40.708 40.800 0.037 0.000 0.955 7 D HN 0.306 nan 8.370 nan 0.000 0.465 8 I N 1.024 121.597 120.570 0.006 0.000 2.113 8 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 8 I C 2.511 178.606 176.117 -0.037 0.000 1.070 8 I CA 0.852 62.108 61.300 -0.073 0.000 1.332 8 I CB -0.229 37.809 38.000 0.063 0.000 1.044 8 I HN -0.097 nan 8.210 nan 0.000 0.402 9 I N 0.737 121.341 120.570 0.056 0.000 2.151 9 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 9 I C 2.066 178.169 176.117 -0.022 0.000 1.080 9 I CA 1.650 62.967 61.300 0.029 0.000 1.339 9 I CB -0.572 37.491 38.000 0.105 0.000 1.039 9 I HN 0.243 nan 8.210 nan 0.000 0.409 10 D N -0.001 120.419 120.400 0.034 0.000 2.106 10 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 10 D C 2.109 178.382 176.300 -0.045 0.000 0.997 10 D CA 1.699 55.703 54.000 0.006 0.000 0.834 10 D CB -0.393 40.434 40.800 0.045 0.000 0.956 10 D HN 0.323 nan 8.370 nan 0.000 0.448 11 Y N 0.107 120.305 120.300 -0.170 0.000 2.352 11 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 11 Y C 2.329 178.078 175.900 -0.251 0.000 1.136 11 Y CA 0.330 58.307 58.100 -0.204 0.000 1.227 11 Y CB -0.471 37.838 38.460 -0.252 0.000 0.991 11 Y HN -0.117 nan 8.280 nan 0.000 0.545 12 V N -0.984 118.825 119.914 -0.175 0.000 2.255 12 V HA -0.264 3.856 4.120 -0.000 0.000 0.243 12 V C 2.186 178.112 176.094 -0.279 0.000 1.038 12 V CA 2.283 64.371 62.300 -0.353 0.000 1.008 12 V CB -1.089 30.289 31.823 -0.741 0.000 0.645 12 V HN 0.368 nan 8.190 nan 0.000 0.449 13 T N 1.303 115.720 114.554 -0.228 0.000 2.594 13 T HA -0.280 4.070 4.350 -0.000 0.000 0.266 13 T C 1.848 176.473 174.700 -0.125 0.000 1.070 13 T CA 2.400 64.414 62.100 -0.144 0.000 1.166 13 T CB -0.606 68.205 68.868 -0.095 0.000 0.862 13 T HN 0.675 nan 8.240 nan 0.000 0.436 14 S N 1.074 116.692 115.700 -0.137 0.000 2.555 14 S HA 0.059 4.529 4.470 -0.000 0.000 0.230 14 S C 0.785 175.315 174.600 -0.117 0.000 0.978 14 S CA 0.509 58.630 58.200 -0.131 0.000 0.934 14 S CB -0.442 62.653 63.200 -0.175 0.000 0.766 14 S HN 0.635 nan 8.310 nan 0.000 0.533 15 K N -0.015 120.311 120.400 -0.123 0.000 3.230 15 K HA -0.216 4.104 4.320 -0.000 0.000 0.285 15 K C 0.816 177.368 176.600 -0.079 0.000 1.196 15 K CA 0.798 57.026 56.287 -0.097 0.000 0.838 15 K CB -1.433 31.026 32.500 -0.068 0.000 1.262 15 K HN 0.461 nan 8.250 nan 0.000 0.492 16 R N 0.339 120.781 120.500 -0.095 0.000 2.093 16 R HA 0.139 4.479 4.340 -0.000 0.000 0.224 16 R C 1.034 177.336 176.300 0.003 0.000 1.101 16 R CA 0.851 56.919 56.100 -0.054 0.000 0.979 16 R CB 0.151 30.375 30.300 -0.128 0.000 0.877 16 R HN 0.209 nan 8.270 nan 0.000 0.441 17 I N 2.061 122.616 120.570 -0.024 0.000 2.362 17 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 17 I C -0.379 175.656 176.117 -0.137 0.000 0.994 17 I CA -0.636 60.603 61.300 -0.102 0.000 1.158 17 I CB 1.822 39.666 38.000 -0.259 0.000 1.315 17 I HN -0.055 nan 8.210 nan 0.000 0.451 18 I N 7.416 127.934 120.570 -0.087 0.000 2.385 18 I HA 0.416 4.586 4.170 -0.000 0.000 0.294 18 I C -0.088 176.004 176.117 -0.043 0.000 0.988 18 I CA -0.369 60.897 61.300 -0.056 0.000 1.265 18 I CB 1.379 39.402 38.000 0.039 0.000 1.388 18 I HN 0.443 nan 8.210 nan 0.000 0.480 19 I N 6.078 126.625 120.570 -0.038 0.000 2.517 19 I HA 0.260 4.430 4.170 -0.000 0.000 0.280 19 I C -0.532 175.671 176.117 0.143 0.000 1.061 19 I CA -0.571 60.747 61.300 0.031 0.000 1.091 19 I CB 1.302 39.257 38.000 -0.075 0.000 1.205 19 I HN 0.448 nan 8.210 nan 0.000 0.459 20 K N 7.350 127.875 120.400 0.208 0.000 2.307 20 K HA 0.477 4.797 4.320 -0.000 0.000 0.263 20 K C -2.636 174.089 176.600 0.208 0.000 0.973 20 K CA -1.612 54.796 56.287 0.202 0.000 0.846 20 K CB 1.866 34.462 32.500 0.160 0.000 1.100 20 K HN 0.202 nan 8.250 nan 0.000 0.438 21 P HA 0.086 nan 4.420 nan 0.000 0.285 21 P C -1.017 176.448 177.300 0.276 0.000 1.259 21 P CA -0.449 62.768 63.100 0.196 0.000 0.794 21 P CB 0.545 32.332 31.700 0.145 0.000 0.940 22 F N 4.156 124.163 119.950 0.096 0.000 2.410 22 F HA 0.450 4.977 4.527 -0.000 0.000 0.348 22 F C 0.027 175.898 175.800 0.119 0.000 1.106 22 F CA -0.188 57.875 58.000 0.105 0.000 1.163 22 F CB 0.609 39.618 39.000 0.015 0.000 1.129 22 F HN 0.233 nan 8.300 nan 0.000 0.516 23 N N 5.099 123.375 118.700 -0.707 0.000 2.430 23 N HA 0.210 4.950 4.740 -0.000 0.000 0.290 23 N C -0.030 174.959 175.510 -0.869 0.000 1.063 23 N CA -0.636 51.946 53.050 -0.780 0.000 0.883 23 N CB 1.509 39.539 38.487 -0.762 0.000 1.465 23 N HN 0.651 nan 8.380 nan 0.000 0.493 24 K N 1.697 121.700 120.400 -0.660 0.000 2.211 24 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 24 K C -0.045 176.452 176.600 -0.171 0.000 1.050 24 K CA 0.899 57.004 56.287 -0.303 0.000 0.945 24 K CB 0.298 32.758 32.500 -0.067 0.000 0.732 24 K HN 0.573 nan 8.250 nan 0.000 0.451 25 D N 0.322 120.564 120.400 -0.263 0.000 2.371 25 D HA -0.055 4.585 4.640 -0.000 0.000 0.221 25 D C 1.152 177.447 176.300 -0.008 0.000 0.986 25 D CA 0.650 54.563 54.000 -0.144 0.000 0.899 25 D CB 0.030 40.730 40.800 -0.167 0.000 0.902 25 D HN 0.131 nan 8.370 nan 0.000 0.530 26 F N 0.890 120.702 119.950 -0.230 0.000 2.754 26 F HA 0.060 4.587 4.527 -0.000 0.000 0.297 26 F C 1.112 176.682 175.800 -0.383 0.000 1.122 26 F CA -0.559 57.206 58.000 -0.392 0.000 1.400 26 F CB -0.455 38.123 39.000 -0.704 0.000 1.117 26 F HN -0.315 nan 8.300 nan 0.000 0.587 27 V N 1.081 121.032 119.914 0.062 0.000 2.485 27 V HA 0.372 4.492 4.120 -0.000 0.000 0.287 27 V C 0.877 177.034 176.094 0.105 0.000 1.022 27 V CA 0.154 62.568 62.300 0.191 0.000 1.067 27 V CB 0.006 31.998 31.823 0.283 0.000 0.967 27 V HN 0.259 nan 8.190 nan 0.000 0.479 28 G N 5.324 114.182 108.800 0.095 0.000 3.107 28 G HA2 0.549 4.509 3.960 -0.000 0.000 0.232 28 G HA3 0.549 4.509 3.960 -0.000 0.000 0.232 28 G C -2.019 172.924 174.900 0.071 0.000 1.339 28 G CA -0.896 44.238 45.100 0.057 0.000 1.033 28 G HN 0.500 nan 8.290 nan 0.000 0.567 29 P HA -0.024 nan 4.420 nan 0.000 0.214 29 P C 1.191 178.527 177.300 0.060 0.000 1.163 29 P CA 1.877 65.004 63.100 0.046 0.000 0.883 29 P CB 0.053 31.768 31.700 0.026 0.000 0.788 30 C N -3.498 115.837 119.300 0.059 0.000 3.061 30 C HA 0.713 5.173 4.460 -0.000 0.000 0.249 30 C C 0.160 175.210 174.990 0.099 0.000 2.060 30 C CA -0.713 58.351 59.018 0.077 0.000 1.649 30 C CB -1.135 26.634 27.740 0.048 0.000 3.268 30 C HN 0.205 nan 8.230 nan 0.000 0.457 31 S N -0.743 115.032 115.700 0.124 0.000 2.570 31 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 31 S C -1.563 173.180 174.600 0.240 0.000 1.149 31 S CA -0.456 57.825 58.200 0.134 0.000 0.837 31 S CB 1.577 64.779 63.200 0.003 0.000 1.124 31 S HN 0.523 nan 8.310 nan 0.000 0.465 32 Y N 1.133 121.539 120.300 0.176 0.000 2.331 32 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 32 Y C -0.837 175.115 175.900 0.087 0.000 0.992 32 Y CA -0.369 57.868 58.100 0.230 0.000 1.121 32 Y CB 1.120 39.838 38.460 0.429 0.000 1.184 32 Y HN 0.755 nan 8.280 nan 0.000 0.469 33 D N 4.639 124.679 120.400 -0.598 0.000 2.351 33 D HA 0.326 4.966 4.640 -0.000 0.000 0.251 33 D C -0.630 175.357 176.300 -0.522 0.000 1.137 33 D CA 0.312 53.995 54.000 -0.530 0.000 0.879 33 D CB 1.233 41.670 40.800 -0.604 0.000 1.181 33 D HN 0.423 nan 8.370 nan 0.000 0.448 34 V N -0.368 119.414 119.914 -0.220 0.000 3.019 34 V HA 0.882 5.002 4.120 -0.000 0.000 0.317 34 V C 0.047 176.062 176.094 -0.133 0.000 1.094 34 V CA -0.876 61.403 62.300 -0.035 0.000 1.000 34 V CB 1.813 33.736 31.823 0.167 0.000 1.060 34 V HN 0.606 nan 8.190 nan 0.000 0.443 35 T N 0.572 115.100 114.554 -0.044 0.000 2.908 35 T HA 0.670 5.020 4.350 -0.000 0.000 0.290 35 T C -0.667 174.035 174.700 0.003 0.000 1.034 35 T CA -0.639 61.433 62.100 -0.047 0.000 1.010 35 T CB 1.631 70.496 68.868 -0.005 0.000 1.068 35 T HN 0.932 nan 8.240 nan 0.000 0.481 36 L N 3.262 124.492 121.223 0.011 0.000 2.433 36 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 36 L C 0.984 177.847 176.870 -0.012 0.000 1.128 36 L CA 0.428 55.271 54.840 0.005 0.000 0.875 36 L CB -0.355 41.749 42.059 0.075 0.000 1.171 36 L HN 1.032 nan 8.230 nan 0.000 0.463 37 G N 3.216 111.958 108.800 -0.096 0.000 2.716 37 G HA2 0.099 4.059 3.960 -0.000 0.000 0.251 37 G HA3 0.099 4.059 3.960 -0.000 0.000 0.251 37 G C 0.382 175.189 174.900 -0.155 0.000 1.224 37 G CA 0.291 45.321 45.100 -0.117 0.000 0.891 37 G HN 0.840 nan 8.290 nan 0.000 0.561 38 D N -1.533 118.814 120.400 -0.089 0.000 2.360 38 D HA 0.033 4.673 4.640 -0.000 0.000 0.210 38 D C 0.297 176.595 176.300 -0.004 0.000 1.047 38 D CA 0.221 54.246 54.000 0.041 0.000 0.854 38 D CB 0.272 41.126 40.800 0.089 0.000 0.936 38 D HN 0.290 nan 8.370 nan 0.000 0.514 39 E N 0.188 120.230 120.200 -0.263 0.000 2.175 39 E HA 0.393 4.743 4.350 -0.000 0.000 0.278 39 E C -0.800 175.457 176.600 -0.571 0.000 0.969 39 E CA -0.497 55.756 56.400 -0.244 0.000 0.796 39 E CB 1.406 30.998 29.700 -0.181 0.000 1.104 39 E HN 0.069 nan 8.360 nan 0.000 0.395 40 F N 1.407 121.268 119.950 -0.148 0.000 2.593 40 F HA 0.547 5.074 4.527 -0.000 0.000 0.320 40 F C 0.281 175.977 175.800 -0.174 0.000 1.060 40 F CA -0.846 57.060 58.000 -0.156 0.000 0.940 40 F CB 1.415 40.318 39.000 -0.163 0.000 1.268 40 F HN 0.218 nan 8.300 nan 0.000 0.475 41 I N 3.442 124.005 120.570 -0.012 0.000 2.569 41 I HA 0.465 4.635 4.170 -0.000 0.000 0.296 41 I C -1.099 175.004 176.117 -0.024 0.000 1.028 41 I CA -0.752 60.484 61.300 -0.107 0.000 1.082 41 I CB 2.011 39.793 38.000 -0.363 0.000 1.264 41 I HN 0.292 nan 8.210 nan 0.000 0.429 42 I N 5.381 125.982 120.570 0.051 0.000 2.545 42 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 42 I C -0.823 175.372 176.117 0.130 0.000 1.040 42 I CA -0.674 60.685 61.300 0.097 0.000 1.068 42 I CB 1.728 39.772 38.000 0.074 0.000 1.251 42 I HN 0.423 nan 8.210 nan 0.000 0.424 43 Y N 3.162 123.549 120.300 0.146 0.000 2.307 43 Y HA 0.166 4.716 4.550 0.000 0.000 0.324 43 Y C 0.977 176.759 175.900 -0.197 0.000 1.238 43 Y CA 0.087 58.057 58.100 -0.217 0.000 1.280 43 Y CB 1.202 39.538 38.460 -0.206 0.000 1.248 43 Y HN 0.496 nan 8.280 nan 0.000 0.508 44 D N -0.404 119.939 120.400 -0.096 0.000 2.469 44 D HA 0.070 4.710 4.640 -0.000 0.000 0.213 44 D C -0.804 175.423 176.300 -0.122 0.000 1.135 44 D CA 0.289 54.243 54.000 -0.077 0.000 0.834 44 D CB 0.324 41.093 40.800 -0.051 0.000 1.009 44 D HN 0.490 nan 8.370 nan 0.000 0.507 45 D N 0.291 120.565 120.400 -0.210 0.000 2.332 45 D HA 0.038 4.678 4.640 -0.000 0.000 0.252 45 D C 1.141 177.304 176.300 -0.228 0.000 1.050 45 D CA -0.336 53.540 54.000 -0.206 0.000 0.970 45 D CB 1.463 42.129 40.800 -0.223 0.000 1.141 45 D HN 0.015 nan 8.370 nan 0.000 0.485 46 E N -0.040 120.064 120.200 -0.159 0.000 2.110 46 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 46 E C 0.351 176.851 176.600 -0.167 0.000 0.988 46 E CA 0.746 57.067 56.400 -0.132 0.000 0.804 46 E CB 0.398 30.049 29.700 -0.081 0.000 0.745 46 E HN 0.311 nan 8.360 nan 0.000 0.458 47 V N -2.151 117.642 119.914 -0.202 0.000 3.049 47 V HA 0.351 4.471 4.120 -0.000 0.000 0.309 47 V C -1.398 174.547 176.094 -0.248 0.000 1.148 47 V CA -1.113 61.078 62.300 -0.182 0.000 0.990 47 V CB 1.086 32.873 31.823 -0.060 0.000 1.039 47 V HN -0.014 nan 8.190 nan 0.000 0.430 48 Y N 2.217 122.457 120.300 -0.100 0.000 2.585 48 Y HA 0.493 5.043 4.550 -0.000 0.000 0.354 48 Y C 0.458 176.321 175.900 -0.061 0.000 1.024 48 Y CA 0.078 58.106 58.100 -0.119 0.000 1.321 48 Y CB 0.464 38.828 38.460 -0.161 0.000 1.151 48 Y HN 0.794 nan 8.280 nan 0.000 0.525 49 D N 4.359 124.804 120.400 0.076 0.000 2.443 49 D HA 0.157 4.797 4.640 -0.000 0.000 0.221 49 D C 0.524 176.873 176.300 0.080 0.000 1.097 49 D CA -0.178 53.857 54.000 0.058 0.000 0.865 49 D CB 0.780 41.593 40.800 0.021 0.000 1.034 49 D HN 0.580 nan 8.370 nan 0.000 0.511 50 L N 2.445 123.725 121.223 0.094 0.000 2.549 50 L HA -0.078 4.262 4.340 -0.000 0.000 0.229 50 L C 1.923 178.879 176.870 0.143 0.000 1.158 50 L CA 0.674 55.585 54.840 0.118 0.000 0.842 50 L CB -0.445 41.670 42.059 0.092 0.000 0.952 50 L HN 0.318 nan 8.230 nan 0.000 0.452 51 S N -1.872 113.893 115.700 0.108 0.000 2.597 51 S HA 0.197 4.667 4.470 -0.000 0.000 0.224 51 S C 0.496 175.157 174.600 0.101 0.000 0.955 51 S CA -0.499 57.775 58.200 0.124 0.000 0.933 51 S CB 0.083 63.331 63.200 0.080 0.000 0.788 51 S HN 0.292 nan 8.310 nan 0.000 0.488 52 K N 0.967 121.390 120.400 0.038 0.000 2.350 52 K HA 0.397 4.717 4.320 -0.000 0.000 0.241 52 K C -0.763 175.663 176.600 -0.290 0.000 0.994 52 K CA -0.742 55.492 56.287 -0.087 0.000 0.839 52 K CB 1.678 34.150 32.500 -0.048 0.000 1.244 52 K HN 0.209 nan 8.250 nan 0.000 0.443 53 E N 2.035 121.983 120.200 -0.419 0.000 2.360 53 E HA 0.107 4.457 4.350 -0.000 0.000 0.269 53 E C -0.894 175.653 176.600 -0.089 0.000 1.022 53 E CA -0.263 55.895 56.400 -0.403 0.000 0.887 53 E CB 0.574 30.113 29.700 -0.268 0.000 0.990 53 E HN 0.294 nan 8.360 nan 0.000 0.426 54 L N 4.247 125.506 121.223 0.061 0.000 2.312 54 L HA 0.299 4.639 4.340 -0.000 0.000 0.281 54 L C 0.263 177.178 176.870 0.075 0.000 1.070 54 L CA -0.906 53.985 54.840 0.085 0.000 0.805 54 L CB 0.944 43.144 42.059 0.235 0.000 1.174 54 L HN 0.481 nan 8.230 nan 0.000 0.434 55 N N 2.437 121.107 118.700 -0.050 0.000 2.529 55 N HA 0.422 5.162 4.740 -0.000 0.000 0.278 55 N C -1.087 174.322 175.510 -0.169 0.000 1.146 55 N CA -0.030 53.007 53.050 -0.022 0.000 0.980 55 N CB 1.476 39.948 38.487 -0.025 0.000 1.124 55 N HN 0.389 nan 8.380 nan 0.000 0.458 56 Y N -0.115 120.211 120.300 0.043 0.000 2.625 56 Y HA 0.349 4.899 4.550 -0.000 0.000 0.338 56 Y C -0.227 175.657 175.900 -0.026 0.000 1.123 56 Y CA -0.925 57.165 58.100 -0.017 0.000 1.046 56 Y CB 1.957 40.364 38.460 -0.087 0.000 1.299 56 Y HN 0.194 nan 8.280 nan 0.000 0.464 57 K N 1.343 121.858 120.400 0.192 0.000 2.259 57 K HA 0.640 4.960 4.320 -0.000 0.000 0.249 57 K C -1.140 175.485 176.600 0.042 0.000 0.942 57 K CA -0.980 55.362 56.287 0.092 0.000 0.816 57 K CB 2.012 34.548 32.500 0.061 0.000 1.155 57 K HN 0.481 nan 8.250 nan 0.000 0.428 58 R N 2.173 122.673 120.500 0.000 0.000 2.532 58 R HA 0.565 4.905 4.340 -0.000 0.000 0.295 58 R C -0.312 175.947 176.300 -0.069 0.000 0.968 58 R CA -0.787 55.287 56.100 -0.043 0.000 0.916 58 R CB 1.010 31.283 30.300 -0.045 0.000 1.124 58 R HN 0.627 nan 8.270 nan 0.000 0.463 59 I N -1.857 118.645 120.570 -0.113 0.000 2.730 59 I HA 0.556 4.726 4.170 -0.000 0.000 0.298 59 I C -1.120 174.924 176.117 -0.122 0.000 1.089 59 I CA -1.009 60.139 61.300 -0.253 0.000 1.041 59 I CB 2.425 39.975 38.000 -0.749 0.000 1.235 59 I HN 0.441 nan 8.210 nan 0.000 0.423 60 K N 6.945 127.295 120.400 -0.083 0.000 2.483 60 K HA 0.551 4.871 4.320 -0.000 0.000 0.256 60 K C -0.747 175.941 176.600 0.146 0.000 0.961 60 K CA -0.714 55.605 56.287 0.053 0.000 0.873 60 K CB 1.566 34.102 32.500 0.060 0.000 1.107 60 K HN 0.814 nan 8.250 nan 0.000 0.432 61 I N 1.059 121.753 120.570 0.206 0.000 2.713 61 I HA 0.261 4.431 4.170 -0.000 0.000 0.300 61 I C 0.341 176.583 176.117 0.209 0.000 1.009 61 I CA -0.519 60.956 61.300 0.291 0.000 1.305 61 I CB 1.517 39.662 38.000 0.242 0.000 1.430 61 I HN 0.603 nan 8.210 nan 0.000 0.546 62 K N 2.895 123.403 120.400 0.180 0.000 2.168 62 K HA 0.149 4.469 4.320 -0.000 0.000 0.201 62 K C 0.869 177.541 176.600 0.120 0.000 1.049 62 K CA 1.405 57.767 56.287 0.124 0.000 0.974 62 K CB 0.023 32.578 32.500 0.090 0.000 0.792 62 K HN 0.736 nan 8.250 nan 0.000 0.463 63 N N -1.011 117.762 118.700 0.121 0.000 2.663 63 N HA 0.009 4.749 4.740 -0.000 0.000 0.250 63 N C -0.463 175.129 175.510 0.138 0.000 1.043 63 N CA 0.132 53.268 53.050 0.144 0.000 0.929 63 N CB 1.085 39.658 38.487 0.144 0.000 1.665 63 N HN 0.039 nan 8.380 nan 0.000 0.484 64 S N -0.361 115.365 115.700 0.044 0.000 2.625 64 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 64 S C -1.533 172.982 174.600 -0.142 0.000 1.161 64 S CA -0.853 57.273 58.200 -0.124 0.000 0.820 64 S CB 1.837 64.846 63.200 -0.318 0.000 1.137 64 S HN 0.136 nan 8.310 nan 0.000 0.470 65 I N 0.921 121.330 120.570 -0.268 0.000 2.722 65 I HA 0.594 4.764 4.170 -0.000 0.000 0.295 65 I C -2.082 173.842 176.117 -0.322 0.000 1.161 65 I CA -1.273 59.866 61.300 -0.269 0.000 1.032 65 I CB 1.928 39.662 38.000 -0.444 0.000 1.244 65 I HN 0.792 nan 8.210 nan 0.000 0.421 66 L N 8.284 129.332 121.223 -0.290 0.000 2.265 66 L HA 0.511 4.851 4.340 -0.000 0.000 0.289 66 L C -1.097 175.565 176.870 -0.347 0.000 1.033 66 L CA -0.248 54.370 54.840 -0.371 0.000 0.814 66 L CB 1.368 43.157 42.059 -0.449 0.000 1.203 66 L HN 0.337 nan 8.230 nan 0.000 0.423 67 V N 4.964 124.674 119.914 -0.339 0.000 2.350 67 V HA 0.346 4.466 4.120 -0.000 0.000 0.276 67 V C 0.009 175.915 176.094 -0.313 0.000 1.028 67 V CA -0.570 61.561 62.300 -0.282 0.000 0.860 67 V CB 0.938 32.622 31.823 -0.232 0.000 0.990 67 V HN 0.850 nan 8.190 nan 0.000 0.453 68 C N 6.848 125.973 119.300 -0.292 0.000 2.370 68 C HA 0.520 4.980 4.460 -0.000 0.000 0.354 68 C C -2.049 172.844 174.990 -0.161 0.000 1.218 68 C CA -1.299 57.519 59.018 -0.334 0.000 2.154 68 C CB 1.059 28.573 27.740 -0.376 0.000 2.391 68 C HN 0.606 nan 8.230 nan 0.000 0.540 69 P HA 0.108 nan 4.420 nan 0.000 0.270 69 P C -0.294 177.064 177.300 0.097 0.000 1.223 69 P CA -0.342 62.772 63.100 0.023 0.000 0.785 69 P CB 0.324 32.097 31.700 0.122 0.000 0.923 70 L N 2.995 124.266 121.223 0.082 0.000 2.514 70 L HA -0.013 4.327 4.340 -0.000 0.000 0.280 70 L C 0.580 177.525 176.870 0.125 0.000 1.223 70 L CA 0.899 55.799 54.840 0.100 0.000 0.864 70 L CB -1.340 40.776 42.059 0.094 0.000 1.118 70 L HN 0.549 nan 8.230 nan 0.000 0.494 71 N N 1.792 120.562 118.700 0.116 0.000 2.829 71 N HA -0.307 4.433 4.740 -0.000 0.000 0.250 71 N C 0.364 175.930 175.510 0.092 0.000 1.090 71 N CA 0.993 54.095 53.050 0.086 0.000 0.781 71 N CB -1.514 37.008 38.487 0.058 0.000 1.124 71 N HN 0.710 nan 8.380 nan 0.000 0.559 72 Y N 1.608 121.935 120.300 0.045 0.000 2.571 72 Y HA 0.015 4.565 4.550 -0.000 0.000 0.294 72 Y C 0.431 176.371 175.900 0.066 0.000 1.141 72 Y CA 0.945 59.084 58.100 0.065 0.000 1.308 72 Y CB 0.171 38.681 38.460 0.084 0.000 1.002 72 Y HN 0.144 nan 8.280 nan 0.000 0.551 73 N N 1.088 119.868 118.700 0.134 0.000 2.556 73 N HA -0.241 4.499 4.740 -0.000 0.000 0.288 73 N C -1.235 174.347 175.510 0.119 0.000 1.226 73 N CA 0.804 53.904 53.050 0.084 0.000 0.719 73 N CB -1.287 37.209 38.487 0.015 0.000 0.923 73 N HN 0.342 nan 8.380 nan 0.000 0.544 74 L N 1.220 122.536 121.223 0.155 0.000 2.281 74 L HA 0.260 4.600 4.340 -0.000 0.000 0.285 74 L C 1.393 178.328 176.870 0.109 0.000 1.074 74 L CA -0.313 54.633 54.840 0.178 0.000 0.817 74 L CB 0.886 43.059 42.059 0.191 0.000 1.168 74 L HN 0.439 nan 8.230 nan 0.000 0.434 75 T N -1.632 112.976 114.554 0.089 0.000 2.944 75 T HA 0.234 4.584 4.350 -0.000 0.000 0.284 75 T C 0.884 175.626 174.700 0.069 0.000 1.010 75 T CA -0.808 61.326 62.100 0.056 0.000 1.025 75 T CB 1.751 70.633 68.868 0.024 0.000 1.079 75 T HN 0.594 nan 8.240 nan 0.000 0.516 76 E N 0.182 120.413 120.200 0.053 0.000 2.070 76 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 76 E C 1.979 178.611 176.600 0.053 0.000 1.004 76 E CA 1.764 58.197 56.400 0.054 0.000 0.805 76 E CB -0.049 29.674 29.700 0.038 0.000 0.744 76 E HN 0.925 nan 8.360 nan 0.000 0.451 77 E N 0.988 121.207 120.200 0.032 0.000 2.085 77 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 77 E C 2.016 178.637 176.600 0.035 0.000 0.994 77 E CA 1.537 57.950 56.400 0.022 0.000 0.801 77 E CB 0.030 29.724 29.700 -0.010 0.000 0.743 77 E HN -0.079 nan 8.360 nan 0.000 0.453 78 K N 0.620 121.032 120.400 0.020 0.000 2.026 78 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 78 K C 1.995 178.696 176.600 0.168 0.000 1.048 78 K CA 1.564 57.859 56.287 0.013 0.000 0.929 78 K CB -0.295 32.230 32.500 0.043 0.000 0.713 78 K HN 0.235 nan 8.250 nan 0.000 0.439 79 I N 1.155 121.847 120.570 0.204 0.000 2.163 79 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 79 I C 1.750 177.990 176.117 0.204 0.000 1.085 79 I CA 1.346 62.793 61.300 0.245 0.000 1.347 79 I CB -0.461 37.636 38.000 0.162 0.000 1.044 79 I HN 0.263 nan 8.210 nan 0.000 0.408 80 N N 0.349 119.130 118.700 0.134 0.000 2.104 80 N HA -0.269 4.471 4.740 -0.000 0.000 0.190 80 N C 1.811 177.390 175.510 0.116 0.000 1.024 80 N CA 1.653 54.762 53.050 0.099 0.000 0.853 80 N CB -0.734 37.792 38.487 0.064 0.000 1.008 80 N HN 0.485 nan 8.380 nan 0.000 0.424 81 Y N 0.820 121.106 120.300 -0.023 0.000 2.097 81 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 81 Y C 2.041 177.951 175.900 0.016 0.000 1.152 81 Y CA 1.516 59.572 58.100 -0.075 0.000 1.136 81 Y CB -0.599 37.745 38.460 -0.193 0.000 0.975 81 Y HN -0.158 nan 8.280 nan 0.000 0.498 82 F N 1.060 121.063 119.950 0.087 0.000 2.171 82 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 82 F C 2.303 178.107 175.800 0.007 0.000 1.090 82 F CA 1.548 59.579 58.000 0.051 0.000 1.293 82 F CB -0.637 38.470 39.000 0.178 0.000 1.013 82 F HN 0.047 nan 8.300 nan 0.000 0.486 83 K N -0.108 120.401 120.400 0.182 0.000 2.057 83 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 83 K C 2.101 178.700 176.600 -0.002 0.000 1.050 83 K CA 1.528 57.857 56.287 0.069 0.000 0.935 83 K CB -0.251 32.265 32.500 0.027 0.000 0.715 83 K HN 0.312 nan 8.250 nan 0.000 0.439 84 E N 1.409 121.580 120.200 -0.048 0.000 2.072 84 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 84 E C 2.024 178.516 176.600 -0.180 0.000 0.982 84 E CA 1.155 57.497 56.400 -0.096 0.000 0.803 84 E CB 0.155 29.801 29.700 -0.090 0.000 0.755 84 E HN 0.094 nan 8.360 nan 0.000 0.453 85 K N -0.802 119.403 120.400 -0.325 0.000 2.097 85 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 85 K C 1.068 177.316 176.600 -0.587 0.000 1.050 85 K CA 1.394 57.346 56.287 -0.559 0.000 0.938 85 K CB 0.028 31.967 32.500 -0.936 0.000 0.718 85 K HN 0.230 nan 8.250 nan 0.000 0.442 86 Y N 0.166 120.430 120.300 -0.060 0.000 2.481 86 Y HA 0.224 4.774 4.550 -0.000 0.000 0.247 86 Y C -0.180 175.703 175.900 -0.029 0.000 1.151 86 Y CA -0.584 57.495 58.100 -0.035 0.000 1.238 86 Y CB 0.661 39.093 38.460 -0.046 0.000 1.179 86 Y HN 0.054 nan 8.280 nan 0.000 0.524 87 N N 0.625 119.354 118.700 0.049 0.000 2.727 87 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 87 N C -0.566 174.959 175.510 0.025 0.000 1.048 87 N CA 1.030 54.097 53.050 0.028 0.000 0.714 87 N CB -1.736 36.771 38.487 0.034 0.000 0.959 87 N HN 0.261 nan 8.380 nan 0.000 0.544 88 V N -3.165 116.756 119.914 0.011 0.000 2.716 88 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 88 V C 1.239 177.284 176.094 -0.082 0.000 1.053 88 V CA -0.544 61.730 62.300 -0.042 0.000 0.984 88 V CB 1.873 33.648 31.823 -0.080 0.000 1.021 88 V HN -0.086 nan 8.190 nan 0.000 0.467 89 D N 0.676 121.014 120.400 -0.104 0.000 2.249 89 D HA 0.112 4.752 4.640 -0.000 0.000 0.205 89 D C -0.278 175.640 176.300 -0.637 0.000 0.962 89 D CA 1.761 55.587 54.000 -0.289 0.000 0.860 89 D CB 0.078 40.797 40.800 -0.135 0.000 0.955 89 D HN 0.705 nan 8.370 nan 0.000 0.505 90 Y N -0.975 119.274 120.300 -0.084 0.000 2.571 90 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 90 Y C -0.524 175.304 175.900 -0.121 0.000 1.076 90 Y CA -1.105 56.941 58.100 -0.089 0.000 1.029 90 Y CB 2.090 40.477 38.460 -0.122 0.000 1.308 90 Y HN -0.433 nan 8.280 nan 0.000 0.461 91 V N 3.540 123.501 119.914 0.079 0.000 2.487 91 V HA 0.786 4.906 4.120 -0.000 0.000 0.298 91 V C -0.630 175.468 176.094 0.007 0.000 1.028 91 V CA -0.796 61.500 62.300 -0.006 0.000 0.860 91 V CB 1.446 33.301 31.823 0.054 0.000 0.991 91 V HN 0.647 nan 8.190 nan 0.000 0.427 92 V N 1.675 121.549 119.914 -0.067 0.000 3.102 92 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 92 V C -0.855 175.204 176.094 -0.058 0.000 1.135 92 V CA -0.790 61.484 62.300 -0.043 0.000 1.022 92 V CB 2.169 33.950 31.823 -0.070 0.000 1.056 92 V HN 0.969 nan 8.190 nan 0.000 0.436 93 E N 0.800 120.995 120.200 -0.008 0.000 2.272 93 E HA 0.655 5.005 4.350 -0.000 0.000 0.269 93 E C 0.209 176.822 176.600 0.022 0.000 0.877 93 E CA 0.269 56.676 56.400 0.012 0.000 0.755 93 E CB 1.769 31.510 29.700 0.068 0.000 1.192 93 E HN 2.107 nan 8.360 nan 0.000 0.422 94 G N 2.478 111.283 108.800 0.008 0.000 2.539 94 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.256 94 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.256 94 G C 0.324 175.232 174.900 0.013 0.000 1.233 94 G CA -0.430 44.685 45.100 0.024 0.000 0.936 94 G HN 0.976 nan 8.290 nan 0.000 0.571 95 G N -0.999 107.847 108.800 0.077 0.000 2.406 95 G HA2 0.617 4.577 3.960 -0.000 0.000 0.251 95 G HA3 0.617 4.577 3.960 -0.000 0.000 0.251 95 G C -0.342 174.645 174.900 0.145 0.000 1.271 95 G CA 0.846 46.011 45.100 0.108 0.000 0.859 95 G HN 1.812 nan 8.290 nan 0.000 0.540 96 V N 4.145 124.126 119.914 0.112 0.000 2.808 96 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 96 V C -0.602 175.577 176.094 0.142 0.000 1.099 96 V CA -0.989 61.386 62.300 0.124 0.000 0.920 96 V CB 1.793 33.647 31.823 0.052 0.000 1.014 96 V HN 0.638 nan 8.190 nan 0.000 0.425 97 L N 6.408 127.701 121.223 0.116 0.000 2.307 97 L HA 0.848 5.188 4.340 -0.000 0.000 0.282 97 L C 0.784 177.646 176.870 -0.014 0.000 1.051 97 L CA 0.157 55.018 54.840 0.034 0.000 0.804 97 L CB 1.538 43.567 42.059 -0.049 0.000 1.197 97 L HN 0.830 nan 8.230 nan 0.000 0.431 98 G N 0.802 109.530 108.800 -0.121 0.000 3.211 98 G HA2 0.651 4.611 3.960 -0.000 0.000 0.262 98 G HA3 0.651 4.611 3.960 -0.000 0.000 0.262 98 G C -1.337 173.353 174.900 -0.350 0.000 1.352 98 G CA -0.279 44.575 45.100 -0.410 0.000 1.004 98 G HN 0.420 nan 8.290 nan 0.000 0.559 99 T N -0.970 113.342 114.554 -0.405 0.000 2.868 99 T HA 0.607 4.957 4.350 -0.000 0.000 0.306 99 T C 0.074 174.652 174.700 -0.203 0.000 1.224 99 T CA -0.028 61.913 62.100 -0.265 0.000 1.012 99 T CB 1.216 69.950 68.868 -0.223 0.000 1.221 99 T HN 0.955 nan 8.240 nan 0.000 0.499 100 T N 1.895 116.367 114.554 -0.136 0.000 2.882 100 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 100 T C 1.329 176.023 174.700 -0.010 0.000 1.014 100 T CA -0.694 61.372 62.100 -0.056 0.000 1.049 100 T CB 0.552 69.413 68.868 -0.012 0.000 1.001 100 T HN 0.551 nan 8.240 nan 0.000 0.525 101 N N 0.699 119.421 118.700 0.036 0.000 2.188 101 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 101 N C 0.112 175.696 175.510 0.123 0.000 1.018 101 N CA 0.843 53.937 53.050 0.073 0.000 0.858 101 N CB -0.270 38.276 38.487 0.099 0.000 0.989 101 N HN 0.684 nan 8.380 nan 0.000 0.426 102 E N 0.508 120.804 120.200 0.159 0.000 2.366 102 E HA 0.001 4.351 4.350 -0.000 0.000 0.266 102 E C -0.582 176.134 176.600 0.194 0.000 1.015 102 E CA 0.043 56.566 56.400 0.205 0.000 0.906 102 E CB 0.135 29.988 29.700 0.254 0.000 0.979 102 E HN 0.229 nan 8.360 nan 0.000 0.443 103 Y N 4.059 124.406 120.300 0.077 0.000 2.310 103 Y HA 0.472 5.022 4.550 0.000 0.000 0.326 103 Y C -0.334 175.597 175.900 0.051 0.000 1.151 103 Y CA -0.977 57.154 58.100 0.051 0.000 1.195 103 Y CB 0.555 39.034 38.460 0.032 0.000 1.210 103 Y HN 0.529 nan 8.280 nan 0.000 0.483 104 I N 2.324 122.610 120.570 -0.473 0.000 2.730 104 I HA 0.601 4.771 4.170 -0.000 0.000 0.298 104 I C -1.804 174.042 176.117 -0.452 0.000 1.089 104 I CA -0.843 60.307 61.300 -0.249 0.000 1.041 104 I CB 2.572 40.568 38.000 -0.005 0.000 1.235 104 I HN 0.643 nan 8.210 nan 0.000 0.423 105 E N 6.278 126.354 120.200 -0.207 0.000 2.248 105 E HA 0.646 4.996 4.350 -0.000 0.000 0.267 105 E C -1.451 175.111 176.600 -0.065 0.000 0.877 105 E CA -0.902 55.390 56.400 -0.181 0.000 0.759 105 E CB 2.931 32.563 29.700 -0.112 0.000 1.182 105 E HN 0.519 nan 8.360 nan 0.000 0.418 106 L N 3.182 124.381 121.223 -0.040 0.000 2.329 106 L HA 0.518 4.858 4.340 -0.000 0.000 0.279 106 L C -2.175 174.700 176.870 0.009 0.000 1.014 106 L CA -2.199 52.645 54.840 0.007 0.000 0.814 106 L CB 1.714 43.795 42.059 0.037 0.000 1.257 106 L HN 0.330 nan 8.230 nan 0.000 0.424 107 P HA 0.168 nan 4.420 nan 0.000 0.277 107 P C -0.519 176.806 177.300 0.043 0.000 1.271 107 P CA -0.481 62.641 63.100 0.035 0.000 0.795 107 P CB 0.894 32.630 31.700 0.059 0.000 1.101 108 N N -0.107 118.619 118.700 0.044 0.000 2.515 108 N HA -0.065 4.675 4.740 -0.000 0.000 0.191 108 N C 0.462 176.007 175.510 0.057 0.000 1.182 108 N CA 0.617 53.697 53.050 0.050 0.000 0.879 108 N CB -0.469 38.044 38.487 0.044 0.000 0.984 108 N HN 0.459 nan 8.380 nan 0.000 0.453 109 D N -1.289 119.150 120.400 0.065 0.000 2.500 109 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 109 D C -0.038 176.302 176.300 0.068 0.000 1.159 109 D CA -0.039 54.004 54.000 0.072 0.000 0.828 109 D CB 0.696 41.545 40.800 0.082 0.000 1.039 109 D HN -0.010 nan 8.370 nan 0.000 0.512 110 I N 0.700 121.303 120.570 0.054 0.000 2.509 110 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 110 I C -0.517 175.613 176.117 0.021 0.000 1.020 110 I CA -0.634 60.684 61.300 0.031 0.000 1.088 110 I CB 1.974 39.974 38.000 -0.001 0.000 1.267 110 I HN -0.118 nan 8.210 nan 0.000 0.430 111 S N 3.839 119.547 115.700 0.014 0.000 2.536 111 S HA 0.891 5.361 4.470 -0.000 0.000 0.298 111 S C -0.663 173.871 174.600 -0.110 0.000 1.083 111 S CA -0.365 57.782 58.200 -0.090 0.000 0.995 111 S CB 1.836 65.036 63.200 -0.000 0.000 1.058 111 S HN 0.754 nan 8.310 nan 0.000 0.488 112 A N 2.637 125.276 122.820 -0.302 0.000 2.384 112 A HA 0.801 5.121 4.320 -0.000 0.000 0.312 112 A C -0.872 176.479 177.584 -0.388 0.000 1.113 112 A CA -0.706 51.120 52.037 -0.350 0.000 0.779 112 A CB 1.533 20.284 19.000 -0.417 0.000 1.307 112 A HN 0.775 nan 8.150 nan 0.000 0.436 113 Q N 0.529 120.144 119.800 -0.308 0.000 2.321 113 Q HA 0.521 4.861 4.340 -0.000 0.000 0.270 113 Q C -2.035 173.848 176.000 -0.195 0.000 1.032 113 Q CA -0.575 55.123 55.803 -0.175 0.000 0.784 113 Q CB 1.536 30.244 28.738 -0.049 0.000 1.264 113 Q HN 0.771 nan 8.270 nan 0.000 0.448 114 Y N 3.893 124.053 120.300 -0.233 0.000 2.313 114 Y HA 0.296 4.846 4.550 0.000 0.000 0.332 114 Y C -0.881 174.981 175.900 -0.062 0.000 1.071 114 Y CA 0.043 58.036 58.100 -0.178 0.000 1.169 114 Y CB 0.943 39.290 38.460 -0.188 0.000 1.192 114 Y HN 0.704 nan 8.280 nan 0.000 0.487 115 Q N 4.191 123.424 119.800 -0.945 0.000 2.456 115 Q HA 0.740 5.080 4.340 -0.000 0.000 0.283 115 Q C -0.957 174.550 176.000 -0.820 0.000 1.084 115 Q CA -1.274 54.180 55.803 -0.582 0.000 0.801 115 Q CB 1.830 30.427 28.738 -0.234 0.000 1.434 115 Q HN 0.861 nan 8.270 nan 0.000 0.419 116 G N 1.078 109.680 108.800 -0.329 0.000 2.507 116 G HA2 0.360 4.320 3.960 -0.000 0.000 0.271 116 G HA3 0.360 4.320 3.960 -0.000 0.000 0.271 116 G C -0.560 174.237 174.900 -0.172 0.000 1.189 116 G CA -0.800 44.188 45.100 -0.187 0.000 0.859 116 G HN 0.511 nan 8.290 nan 0.000 0.542 117 R N 0.244 120.667 120.500 -0.129 0.000 2.643 117 R HA 0.085 4.425 4.340 -0.000 0.000 0.270 117 R C 1.619 177.857 176.300 -0.103 0.000 1.061 117 R CA 0.265 56.293 56.100 -0.119 0.000 1.107 117 R CB 1.000 31.239 30.300 -0.101 0.000 0.999 117 R HN 0.587 nan 8.270 nan 0.000 0.460 118 S N 0.934 116.575 115.700 -0.100 0.000 2.481 118 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 118 S C 1.530 176.068 174.600 -0.103 0.000 0.996 118 S CA 1.277 59.418 58.200 -0.098 0.000 0.942 118 S CB 0.157 63.306 63.200 -0.086 0.000 0.768 118 S HN 0.609 nan 8.310 nan 0.000 0.520 119 S N 1.156 116.803 115.700 -0.089 0.000 2.402 119 S HA 0.112 4.582 4.470 -0.000 0.000 0.229 119 S C 1.621 176.167 174.600 -0.090 0.000 1.021 119 S CA 1.065 59.216 58.200 -0.083 0.000 0.974 119 S CB -0.312 62.851 63.200 -0.063 0.000 0.800 119 S HN 0.504 nan 8.310 nan 0.000 0.484 120 L N 0.572 121.745 121.223 -0.083 0.000 2.109 120 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 120 L C 2.686 179.486 176.870 -0.116 0.000 1.086 120 L CA 1.045 55.839 54.840 -0.077 0.000 0.760 120 L CB -0.822 41.208 42.059 -0.048 0.000 0.910 120 L HN 0.384 nan 8.230 nan 0.000 0.437 121 G N -0.353 108.367 108.800 -0.133 0.000 2.422 121 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 121 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 121 G C 1.728 176.424 174.900 -0.340 0.000 1.140 121 G CA 0.254 45.253 45.100 -0.168 0.000 0.775 121 G HN 0.263 nan 8.290 nan 0.000 0.545 122 R N -0.258 120.058 120.500 -0.307 0.000 2.276 122 R HA 0.062 4.402 4.340 -0.000 0.000 0.203 122 R C 1.950 177.935 176.300 -0.525 0.000 1.017 122 R CA 0.816 56.663 56.100 -0.421 0.000 1.010 122 R CB 0.111 30.275 30.300 -0.227 0.000 0.900 122 R HN 0.427 nan 8.270 nan 0.000 0.469 123 V N -2.948 116.763 119.914 -0.339 0.000 3.342 123 V HA 0.228 4.348 4.120 -0.000 0.000 0.322 123 V C -0.239 175.864 176.094 0.015 0.000 1.370 123 V CA -0.361 61.853 62.300 -0.143 0.000 1.170 123 V CB -0.868 30.940 31.823 -0.025 0.000 1.101 123 V HN 0.234 nan 8.190 nan 0.000 0.442 124 F N -1.172 118.802 119.950 0.039 0.000 3.080 124 F HA -0.153 4.374 4.527 -0.000 0.000 0.292 124 F C 0.263 176.105 175.800 0.069 0.000 0.891 124 F CA 0.506 58.566 58.000 0.101 0.000 1.086 124 F CB -1.360 37.722 39.000 0.137 0.000 1.095 124 F HN 0.341 nan 8.300 nan 0.000 0.633 125 L N 2.227 123.497 121.223 0.078 0.000 2.298 125 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 125 L C 0.316 177.186 176.870 0.000 0.000 1.013 125 L CA 0.180 55.016 54.840 -0.006 0.000 0.824 125 L CB 1.297 43.333 42.059 -0.038 0.000 1.221 125 L HN 0.254 nan 8.230 nan 0.000 0.418 126 T N 0.640 115.186 114.554 -0.013 0.000 2.902 126 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 126 T C 0.759 175.457 174.700 -0.005 0.000 1.009 126 T CA -0.269 61.835 62.100 0.006 0.000 1.051 126 T CB 1.398 70.315 68.868 0.082 0.000 0.999 126 T HN 0.633 nan 8.240 nan 0.000 0.474 127 S N -0.053 115.680 115.700 0.055 0.000 2.650 127 S HA 0.243 4.713 4.470 -0.000 0.000 0.240 127 S C 0.017 174.724 174.600 0.177 0.000 1.007 127 S CA -0.478 57.788 58.200 0.110 0.000 0.984 127 S CB -0.766 62.540 63.200 0.177 0.000 0.910 127 S HN 1.167 nan 8.310 nan 0.000 0.509 128 H N -0.230 118.921 119.070 0.135 0.000 3.026 128 H HA 0.564 5.120 4.556 -0.000 0.000 0.352 128 H C -1.468 173.921 175.328 0.101 0.000 1.090 128 H CA -0.657 55.452 56.048 0.102 0.000 1.268 128 H CB 0.651 30.523 29.762 0.183 0.000 1.816 128 H HN -0.131 nan 8.280 nan 0.000 0.518 129 Q N 3.614 123.586 119.800 0.286 0.000 2.636 129 Q HA 0.201 4.541 4.340 -0.000 0.000 0.233 129 Q C 0.026 176.166 176.000 0.234 0.000 1.143 129 Q CA 0.512 56.440 55.803 0.207 0.000 0.969 129 Q CB 0.475 29.293 28.738 0.132 0.000 1.185 129 Q HN 1.083 nan 8.270 nan 0.000 0.546 130 T N -1.653 113.090 114.554 0.315 0.000 3.703 130 T HA -0.268 4.082 4.350 -0.000 0.000 0.363 130 T C 0.467 175.249 174.700 0.136 0.000 0.761 130 T CA 1.155 63.397 62.100 0.237 0.000 1.855 130 T CB -1.362 67.575 68.868 0.115 0.000 1.827 130 T HN 0.563 nan 8.240 nan 0.000 0.732 131 A N 0.238 123.146 122.820 0.146 0.000 3.533 131 A HA 0.990 5.310 4.320 -0.000 0.000 0.189 131 A C 1.982 179.374 177.584 -0.320 0.000 1.339 131 A CA 0.787 52.804 52.037 -0.032 0.000 1.552 131 A CB -0.286 18.712 19.000 -0.003 0.000 1.591 131 A HN 2.017 nan 8.150 nan 0.000 0.603 132 G N -1.351 107.266 108.800 -0.305 0.000 5.219 132 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 132 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 132 G C 0.452 175.263 174.900 -0.150 0.000 1.495 132 G CA 0.525 45.429 45.100 -0.327 0.000 0.988 132 G HN 1.734 nan 8.290 nan 0.000 0.707 133 W N 3.929 125.058 121.300 -0.285 0.000 2.470 133 W HA 0.407 5.067 4.660 0.000 0.000 0.341 133 W C 0.061 176.406 176.519 -0.290 0.000 1.199 133 W CA 0.581 57.786 57.345 -0.234 0.000 1.339 133 W CB 0.218 29.574 29.460 -0.172 0.000 1.178 133 W HN 0.431 nan 8.180 nan 0.000 0.578 134 I N 5.144 125.013 120.570 -1.168 0.000 2.498 134 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 134 I C -0.541 174.577 176.117 -1.664 0.000 1.032 134 I CA -1.039 59.505 61.300 -1.261 0.000 1.073 134 I CB 1.152 38.578 38.000 -0.957 0.000 1.251 134 I HN 0.355 nan 8.210 nan 0.000 0.426 135 D N 3.554 123.191 120.400 -1.272 0.000 2.382 135 D HA 0.356 4.996 4.640 -0.000 0.000 0.245 135 D C 0.594 176.713 176.300 -0.301 0.000 1.120 135 D CA -0.016 53.544 54.000 -0.733 0.000 0.890 135 D CB 0.824 41.598 40.800 -0.043 0.000 1.201 135 D HN 0.695 nan 8.370 nan 0.000 0.433 136 A N 1.686 124.428 122.820 -0.131 0.000 2.580 136 A HA 0.405 4.725 4.320 -0.000 0.000 0.244 136 A C 1.530 179.151 177.584 0.062 0.000 1.045 136 A CA 0.641 52.674 52.037 -0.007 0.000 0.761 136 A CB -0.650 18.381 19.000 0.052 0.000 0.962 136 A HN 0.990 nan 8.150 nan 0.000 0.512 137 G N 1.233 110.070 108.800 0.061 0.000 2.179 137 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 137 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 137 G C 0.118 175.071 174.900 0.089 0.000 0.990 137 G CA 0.104 45.250 45.100 0.077 0.000 0.646 137 G HN 1.537 nan 8.290 nan 0.000 0.517 138 F N 2.435 122.326 119.950 -0.099 0.000 2.563 138 F HA 0.569 5.096 4.527 0.000 0.000 0.363 138 F C 0.526 176.170 175.800 -0.259 0.000 1.123 138 F CA 0.135 58.003 58.000 -0.220 0.000 1.307 138 F CB 0.572 39.290 39.000 -0.470 0.000 1.115 138 F HN 0.053 nan 8.300 nan 0.000 0.592 139 K N 4.504 124.110 120.400 -1.323 0.000 2.426 139 K HA 0.746 5.066 4.320 -0.000 0.000 0.254 139 K C -0.473 175.082 176.600 -1.742 0.000 0.936 139 K CA -0.781 54.697 56.287 -1.348 0.000 0.801 139 K CB 1.811 33.704 32.500 -1.013 0.000 1.139 139 K HN 0.969 nan 8.250 nan 0.000 0.424 140 G N 1.706 109.606 108.800 -1.499 0.000 2.336 140 G HA2 0.015 3.975 3.960 -0.000 0.000 0.300 140 G HA3 0.015 3.975 3.960 -0.000 0.000 0.300 140 G C -1.484 173.225 174.900 -0.319 0.000 1.375 140 G CA -1.052 43.608 45.100 -0.733 0.000 0.885 140 G HN 0.321 nan 8.290 nan 0.000 0.599 141 K N -0.638 119.780 120.400 0.029 0.000 2.120 141 K HA 0.535 4.855 4.320 -0.000 0.000 0.245 141 K C -0.229 176.410 176.600 0.066 0.000 1.024 141 K CA -0.302 56.025 56.287 0.068 0.000 0.906 141 K CB 1.195 33.742 32.500 0.079 0.000 1.051 141 K HN 0.349 nan 8.250 nan 0.000 0.491 142 I N 1.139 121.687 120.570 -0.038 0.000 2.336 142 I HA 0.062 4.232 4.170 -0.000 0.000 0.292 142 I C 0.074 176.049 176.117 -0.237 0.000 0.991 142 I CA -0.309 60.886 61.300 -0.175 0.000 1.227 142 I CB 1.708 39.546 38.000 -0.270 0.000 1.366 142 I HN 0.420 nan 8.210 nan 0.000 0.466 143 T N 7.410 121.803 114.554 -0.267 0.000 2.794 143 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 143 T C 0.075 174.593 174.700 -0.303 0.000 0.949 143 T CA -0.295 61.645 62.100 -0.267 0.000 1.101 143 T CB 0.149 68.851 68.868 -0.277 0.000 0.905 143 T HN 0.252 nan 8.240 nan 0.000 0.516 144 L N 3.593 124.655 121.223 -0.269 0.000 2.357 144 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 144 L C 0.312 177.121 176.870 -0.102 0.000 1.080 144 L CA -0.804 53.898 54.840 -0.230 0.000 0.803 144 L CB 0.899 42.840 42.059 -0.196 0.000 1.174 144 L HN 0.526 nan 8.230 nan 0.000 0.443 145 Q N 3.074 122.851 119.800 -0.038 0.000 2.413 145 Q HA 0.521 4.861 4.340 -0.000 0.000 0.258 145 Q C -1.086 174.932 176.000 0.029 0.000 1.037 145 Q CA 0.096 55.913 55.803 0.022 0.000 0.764 145 Q CB 1.765 30.531 28.738 0.047 0.000 1.217 145 Q HN 0.441 nan 8.270 nan 0.000 0.490 146 I N 2.397 122.984 120.570 0.028 0.000 2.336 146 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 146 I C -0.658 175.412 176.117 -0.078 0.000 0.991 146 I CA -0.918 60.377 61.300 -0.008 0.000 1.227 146 I CB 1.300 39.320 38.000 0.033 0.000 1.366 146 I HN 0.204 nan 8.210 nan 0.000 0.466 147 V N 5.062 124.860 119.914 -0.194 0.000 2.808 147 V HA 0.683 4.803 4.120 -0.000 0.000 0.308 147 V C -0.220 175.533 176.094 -0.568 0.000 1.099 147 V CA -0.722 61.339 62.300 -0.397 0.000 0.920 147 V CB 1.872 33.333 31.823 -0.603 0.000 1.014 147 V HN 0.792 nan 8.190 nan 0.000 0.425 148 A N 2.698 125.231 122.820 -0.479 0.000 2.312 148 A HA 0.883 5.203 4.320 -0.000 0.000 0.326 148 A C -0.518 176.844 177.584 -0.371 0.000 1.172 148 A CA -0.141 51.688 52.037 -0.346 0.000 0.821 148 A CB 0.582 19.465 19.000 -0.195 0.000 1.166 148 A HN 0.734 nan 8.150 nan 0.000 0.493 149 F N 0.084 120.078 119.950 0.074 0.000 2.746 149 F HA 0.197 4.724 4.527 0.000 0.000 0.320 149 F C 1.163 176.932 175.800 -0.052 0.000 1.097 149 F CA 0.221 58.242 58.000 0.036 0.000 1.195 149 F CB 0.669 39.706 39.000 0.062 0.000 1.056 149 F HN 0.686 nan 8.300 nan 0.000 0.562 150 D N -1.005 119.457 120.400 0.104 0.000 3.165 150 D HA 0.172 4.812 4.640 -0.000 0.000 0.264 150 D C 0.384 176.709 176.300 0.042 0.000 1.363 150 D CA 0.817 54.789 54.000 -0.048 0.000 1.166 150 D CB 0.834 41.494 40.800 -0.232 0.000 1.291 150 D HN -0.274 nan 8.370 nan 0.000 0.390 151 K N 0.132 120.565 120.400 0.054 0.000 2.466 151 K HA 0.478 4.798 4.320 -0.000 0.000 0.260 151 K C -2.712 173.821 176.600 -0.111 0.000 1.011 151 K CA -1.987 54.315 56.287 0.025 0.000 0.871 151 K CB 1.233 33.762 32.500 0.048 0.000 1.404 151 K HN -0.064 nan 8.250 nan 0.000 0.450 152 P HA 0.061 nan 4.420 nan 0.000 0.267 152 P C -0.744 176.354 177.300 -0.335 0.000 1.200 152 P CA -0.198 62.642 63.100 -0.433 0.000 0.772 152 P CB 0.435 31.685 31.700 -0.749 0.000 0.855 153 V N 4.050 123.775 119.914 -0.315 0.000 2.656 153 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 153 V C 0.239 176.148 176.094 -0.308 0.000 1.051 153 V CA -0.650 61.499 62.300 -0.252 0.000 0.893 153 V CB 1.934 33.661 31.823 -0.160 0.000 0.999 153 V HN 0.364 nan 8.190 nan 0.000 0.426 154 I N 5.219 125.602 120.570 -0.311 0.000 2.325 154 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 154 I C -0.468 175.410 176.117 -0.398 0.000 1.019 154 I CA -0.165 60.891 61.300 -0.408 0.000 1.302 154 I CB 0.943 38.673 38.000 -0.449 0.000 1.401 154 I HN 0.335 nan 8.210 nan 0.000 0.485 155 L N 6.846 127.831 121.223 -0.396 0.000 2.325 155 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 155 L C -1.001 175.642 176.870 -0.378 0.000 1.023 155 L CA -0.783 53.903 54.840 -0.258 0.000 0.811 155 L CB 1.282 43.274 42.059 -0.113 0.000 1.249 155 L HN 0.405 nan 8.230 nan 0.000 0.431 156 Y N 0.965 121.275 120.300 0.016 0.000 2.409 156 Y HA 0.298 4.848 4.550 -0.000 0.000 0.339 156 Y C 0.310 176.252 175.900 0.070 0.000 1.033 156 Y CA -0.833 57.288 58.100 0.036 0.000 1.094 156 Y CB 1.396 39.870 38.460 0.024 0.000 1.210 156 Y HN 0.437 nan 8.280 nan 0.000 0.456 157 K N 2.674 123.207 120.400 0.222 0.000 2.550 157 K HA -0.186 4.134 4.320 -0.000 0.000 0.280 157 K C 0.170 176.863 176.600 0.155 0.000 0.987 157 K CA 0.775 57.172 56.287 0.183 0.000 1.048 157 K CB 0.087 32.683 32.500 0.161 0.000 0.879 157 K HN 0.921 nan 8.250 nan 0.000 0.491 158 N N 0.584 119.355 118.700 0.118 0.000 2.900 158 N HA -0.251 4.489 4.740 -0.000 0.000 0.240 158 N C -0.452 175.106 175.510 0.081 0.000 0.953 158 N CA 1.602 54.710 53.050 0.097 0.000 0.950 158 N CB -1.296 37.253 38.487 0.104 0.000 1.102 158 N HN 0.852 nan 8.380 nan 0.000 0.593 159 Q N 0.555 120.410 119.800 0.091 0.000 2.454 159 Q HA 0.218 4.558 4.340 -0.000 0.000 0.247 159 Q C -0.165 175.820 176.000 -0.026 0.000 1.028 159 Q CA -0.101 55.734 55.803 0.053 0.000 0.910 159 Q CB 0.695 29.497 28.738 0.106 0.000 1.276 159 Q HN 0.156 nan 8.270 nan 0.000 0.489 160 R N 1.498 121.936 120.500 -0.105 0.000 2.370 160 R HA 0.101 4.441 4.340 -0.000 0.000 0.309 160 R C 0.242 176.480 176.300 -0.103 0.000 1.059 160 R CA -0.001 55.968 56.100 -0.218 0.000 0.981 160 R CB 0.369 30.480 30.300 -0.315 0.000 0.972 160 R HN 0.748 nan 8.270 nan 0.000 0.437 161 I N 0.935 121.466 120.570 -0.066 0.000 3.883 161 I HA 0.268 4.438 4.170 -0.000 0.000 0.305 161 I C 0.709 176.849 176.117 0.040 0.000 1.247 161 I CA 0.715 62.024 61.300 0.015 0.000 1.350 161 I CB 0.877 38.914 38.000 0.060 0.000 1.194 161 I HN 0.713 nan 8.210 nan 0.000 0.441 162 G N 0.200 109.011 108.800 0.018 0.000 2.588 162 G HA2 0.462 4.422 3.960 -0.000 0.000 0.281 162 G HA3 0.462 4.422 3.960 -0.000 0.000 0.281 162 G C -1.816 172.978 174.900 -0.177 0.000 1.223 162 G CA -0.224 44.808 45.100 -0.113 0.000 0.871 162 G HN 0.243 nan 8.290 nan 0.000 0.492 163 Q N -0.716 118.875 119.800 -0.348 0.000 2.418 163 Q HA 0.680 5.020 4.340 -0.000 0.000 0.282 163 Q C -1.754 174.083 176.000 -0.271 0.000 1.044 163 Q CA -0.899 54.766 55.803 -0.231 0.000 0.813 163 Q CB 2.276 30.895 28.738 -0.200 0.000 1.428 163 Q HN 0.476 nan 8.270 nan 0.000 0.402 164 L N 2.311 123.441 121.223 -0.154 0.000 2.307 164 L HA 0.554 4.894 4.340 -0.000 0.000 0.282 164 L C -0.608 175.970 176.870 -0.486 0.000 1.051 164 L CA -0.802 53.811 54.840 -0.378 0.000 0.804 164 L CB 1.176 42.921 42.059 -0.523 0.000 1.197 164 L HN 0.580 nan 8.230 nan 0.000 0.431 165 I N 2.861 123.118 120.570 -0.523 0.000 2.389 165 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 165 I C -0.772 175.104 176.117 -0.403 0.000 0.999 165 I CA -0.010 61.094 61.300 -0.327 0.000 1.129 165 I CB 1.329 39.230 38.000 -0.164 0.000 1.288 165 I HN 0.251 nan 8.210 nan 0.000 0.444 166 F N 4.392 124.310 119.950 -0.053 0.000 2.443 166 F HA 0.649 5.176 4.527 -0.000 0.000 0.335 166 F C 0.505 176.250 175.800 -0.092 0.000 1.104 166 F CA -0.528 57.415 58.000 -0.095 0.000 1.013 166 F CB 1.859 40.773 39.000 -0.144 0.000 1.136 166 F HN 0.410 nan 8.300 nan 0.000 0.470 167 S N 2.059 117.816 115.700 0.095 0.000 2.570 167 S HA 0.539 5.009 4.470 -0.000 0.000 0.286 167 S C -1.052 173.568 174.600 0.032 0.000 1.099 167 S CA -1.233 56.997 58.200 0.050 0.000 0.913 167 S CB 1.885 65.115 63.200 0.049 0.000 1.085 167 S HN 0.435 nan 8.310 nan 0.000 0.480 168 K N 1.721 122.131 120.400 0.017 0.000 2.350 168 K HA 0.294 4.614 4.320 -0.000 0.000 0.279 168 K C -0.225 176.406 176.600 0.051 0.000 1.027 168 K CA -0.136 56.167 56.287 0.028 0.000 0.969 168 K CB 0.353 32.872 32.500 0.031 0.000 0.954 168 K HN 0.620 nan 8.250 nan 0.000 0.474 169 L N 3.684 124.943 121.223 0.060 0.000 2.436 169 L HA 0.026 4.366 4.340 -0.000 0.000 0.265 169 L C 1.877 178.780 176.870 0.056 0.000 1.168 169 L CA -0.423 54.457 54.840 0.066 0.000 0.815 169 L CB 0.327 42.430 42.059 0.073 0.000 1.109 169 L HN 0.508 nan 8.230 nan 0.000 0.462 170 L N 1.211 122.465 121.223 0.051 0.000 2.083 170 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 170 L C 0.673 177.568 176.870 0.041 0.000 1.083 170 L CA 1.515 56.381 54.840 0.042 0.000 0.752 170 L CB -0.015 42.066 42.059 0.037 0.000 0.899 170 L HN 0.609 nan 8.230 nan 0.000 0.433 171 S N -1.110 114.617 115.700 0.045 0.000 2.564 171 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 171 S C -2.706 171.922 174.600 0.048 0.000 1.124 171 S CA -0.939 57.286 58.200 0.041 0.000 0.869 171 S CB 2.099 65.320 63.200 0.036 0.000 1.105 171 S HN 0.028 nan 8.310 nan 0.000 0.472 172 P HA 0.359 nan 4.420 nan 0.000 0.274 172 P C -1.033 176.297 177.300 0.050 0.000 1.231 172 P CA -0.335 62.794 63.100 0.049 0.000 0.790 172 P CB 0.448 32.172 31.700 0.041 0.000 0.951 173 A N 2.415 125.269 122.820 0.058 0.000 2.440 173 A HA 0.107 4.427 4.320 -0.000 0.000 0.251 173 A C 1.167 178.780 177.584 0.048 0.000 1.089 173 A CA -0.240 51.833 52.037 0.061 0.000 0.779 173 A CB -0.300 18.746 19.000 0.078 0.000 1.022 173 A HN 0.507 nan 8.150 nan 0.000 0.492 174 D N 1.126 121.551 120.400 0.042 0.000 2.092 174 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 174 D C 0.424 176.744 176.300 0.034 0.000 0.994 174 D CA 1.680 55.700 54.000 0.033 0.000 0.828 174 D CB -0.174 40.642 40.800 0.028 0.000 0.963 174 D HN 0.254 nan 8.370 nan 0.000 0.450 175 V N 1.218 121.156 119.914 0.039 0.000 2.334 175 V HA 0.484 4.604 4.120 -0.000 0.000 0.281 175 V C 0.915 177.041 176.094 0.053 0.000 1.016 175 V CA -0.839 61.482 62.300 0.035 0.000 0.832 175 V CB 1.077 32.913 31.823 0.020 0.000 0.999 175 V HN 0.099 nan 8.190 nan 0.000 0.439 176 G N 2.151 110.983 108.800 0.054 0.000 2.690 176 G HA2 0.035 3.995 3.960 -0.000 0.000 0.239 176 G HA3 0.035 3.995 3.960 -0.000 0.000 0.239 176 G C 0.422 175.385 174.900 0.105 0.000 1.233 176 G CA 0.190 45.339 45.100 0.082 0.000 0.847 176 G HN 0.759 nan 8.290 nan 0.000 0.588 177 Y N 0.750 121.065 120.300 0.025 0.000 2.081 177 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 177 Y C 3.117 179.016 175.900 -0.001 0.000 1.163 177 Y CA 2.672 60.797 58.100 0.042 0.000 1.135 177 Y CB -0.200 38.324 38.460 0.107 0.000 0.970 177 Y HN 0.421 nan 8.280 nan 0.000 0.498 178 S N -0.102 115.660 115.700 0.104 0.000 2.419 178 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 178 S C 1.672 176.256 174.600 -0.027 0.000 1.019 178 S CA 1.673 59.850 58.200 -0.039 0.000 0.982 178 S CB -0.314 62.822 63.200 -0.106 0.000 0.789 178 S HN 0.585 nan 8.310 nan 0.000 0.490 179 E N 0.230 120.419 120.200 -0.018 0.000 2.230 179 E HA 0.073 4.423 4.350 -0.000 0.000 0.192 179 E C 0.637 177.214 176.600 -0.039 0.000 0.987 179 E CA 0.150 56.546 56.400 -0.007 0.000 0.841 179 E CB 0.199 29.904 29.700 0.008 0.000 0.783 179 E HN 0.288 nan 8.360 nan 0.000 0.481 180 R N 1.400 121.846 120.500 -0.090 0.000 2.370 180 R HA 0.072 4.412 4.340 -0.000 0.000 0.309 180 R C 0.868 177.095 176.300 -0.122 0.000 1.059 180 R CA 0.062 56.098 56.100 -0.106 0.000 0.981 180 R CB 0.546 30.767 30.300 -0.133 0.000 0.972 180 R HN -0.045 nan 8.270 nan 0.000 0.437 181 K N 0.507 120.861 120.400 -0.077 0.000 2.211 181 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 181 K C 1.731 178.276 176.600 -0.091 0.000 1.047 181 K CA 2.048 58.295 56.287 -0.065 0.000 0.935 181 K CB 0.175 32.650 32.500 -0.042 0.000 0.728 181 K HN 0.683 nan 8.250 nan 0.000 0.452 182 T N -2.637 111.849 114.554 -0.113 0.000 3.081 182 T HA 0.102 4.452 4.350 -0.000 0.000 0.255 182 T C 0.771 175.359 174.700 -0.186 0.000 1.113 182 T CA -0.286 61.740 62.100 -0.123 0.000 1.082 182 T CB 0.119 68.931 68.868 -0.092 0.000 0.939 182 T HN -0.164 nan 8.240 nan 0.000 0.506 183 S N 2.095 117.620 115.700 -0.292 0.000 2.575 183 S HA 0.105 4.575 4.470 -0.000 0.000 0.295 183 S C 1.022 175.465 174.600 -0.263 0.000 1.267 183 S CA -0.222 57.685 58.200 -0.487 0.000 1.074 183 S CB 0.739 63.320 63.200 -1.031 0.000 0.829 183 S HN 0.496 nan 8.310 nan 0.000 0.497 184 K N 2.282 122.539 120.400 -0.238 0.000 2.243 184 K HA 0.045 4.365 4.320 -0.000 0.000 0.201 184 K C 0.416 176.876 176.600 -0.234 0.000 1.051 184 K CA 1.051 57.087 56.287 -0.418 0.000 0.970 184 K CB 0.127 32.032 32.500 -0.992 0.000 0.755 184 K HN 0.685 nan 8.250 nan 0.000 0.465 185 Y N -0.200 120.308 120.300 0.346 0.000 2.588 185 Y HA 0.378 4.928 4.550 -0.000 0.000 0.247 185 Y C 0.125 176.196 175.900 0.285 0.000 1.157 185 Y CA -0.975 57.316 58.100 0.318 0.000 1.215 185 Y CB 0.782 39.427 38.460 0.308 0.000 1.245 185 Y HN -0.131 nan 8.280 nan 0.000 0.534 186 A N 0.183 123.244 122.820 0.402 0.000 2.537 186 A HA 0.135 4.455 4.320 -0.000 0.000 0.260 186 A C -0.406 177.245 177.584 0.111 0.000 1.082 186 A CA 0.709 52.771 52.037 0.041 0.000 0.765 186 A CB -1.002 18.008 19.000 0.017 0.000 1.019 186 A HN 0.708 nan 8.150 nan 0.000 0.507 187 Y N -1.337 118.941 120.300 -0.038 0.000 4.954 187 Y HA -0.207 4.343 4.550 0.000 0.000 0.261 187 Y C 0.746 176.743 175.900 0.162 0.000 0.922 187 Y CA 0.683 58.861 58.100 0.129 0.000 1.908 187 Y CB -2.198 36.324 38.460 0.104 0.000 1.374 187 Y HN 0.865 nan 8.280 nan 0.000 0.586 188 Q N 1.425 121.347 119.800 0.204 0.000 2.492 188 Q HA -0.084 4.256 4.340 -0.000 0.000 0.366 188 Q C 1.051 177.176 176.000 0.209 0.000 1.172 188 Q CA 1.358 57.270 55.803 0.183 0.000 1.089 188 Q CB 0.449 29.275 28.738 0.146 0.000 1.174 188 Q HN 0.438 nan 8.270 nan 0.000 0.421 189 K N 0.281 120.762 120.400 0.134 0.000 2.562 189 K HA 0.182 4.502 4.320 -0.000 0.000 0.218 189 K C -0.213 176.413 176.600 0.043 0.000 1.374 189 K CA 0.097 56.446 56.287 0.103 0.000 0.996 189 K CB 0.996 33.535 32.500 0.066 0.000 1.127 189 K HN 0.498 nan 8.250 nan 0.000 0.603 190 S N -0.905 114.803 115.700 0.014 0.000 3.359 190 S HA 0.337 4.807 4.470 -0.000 0.000 0.323 190 S C -1.452 173.100 174.600 -0.081 0.000 1.143 190 S CA -0.503 57.671 58.200 -0.044 0.000 0.989 190 S CB 0.964 64.127 63.200 -0.062 0.000 1.375 190 S HN -0.061 nan 8.310 nan 0.000 0.728 191 V N 2.043 121.870 119.914 -0.145 0.000 2.775 191 V HA 0.703 4.823 4.120 -0.000 0.000 0.299 191 V C -0.881 175.119 176.094 -0.157 0.000 1.062 191 V CA 0.222 62.412 62.300 -0.183 0.000 1.063 191 V CB 1.091 32.760 31.823 -0.256 0.000 0.994 191 V HN 0.767 nan 8.190 nan 0.000 0.483 192 M N 8.452 127.958 119.600 -0.156 0.000 2.324 192 M HA 0.609 5.089 4.480 -0.000 0.000 0.288 192 M C -2.540 173.681 176.300 -0.131 0.000 1.097 192 M CA -2.024 53.209 55.300 -0.112 0.000 0.928 192 M CB 2.420 35.031 32.600 0.018 0.000 1.648 192 M HN 0.510 nan 8.290 nan 0.000 0.460 193 P HA 0.112 nan 4.420 nan 0.000 0.280 193 P C -0.560 176.882 177.300 0.237 0.000 1.278 193 P CA -0.348 62.648 63.100 -0.172 0.000 0.787 193 P CB 0.332 31.837 31.700 -0.323 0.000 1.163 194 S N -0.694 115.288 115.700 0.471 0.000 2.548 194 S HA 0.186 4.656 4.470 -0.000 0.000 0.277 194 S C 0.689 175.565 174.600 0.459 0.000 1.315 194 S CA -0.571 57.900 58.200 0.452 0.000 1.050 194 S CB -0.761 62.656 63.200 0.362 0.000 0.918 194 S HN 0.301 nan 8.310 nan 0.000 0.497 195 L N 5.809 127.288 121.223 0.428 0.000 2.928 195 L HA 0.396 4.736 4.340 -0.000 0.000 0.246 195 L C 1.637 178.584 176.870 0.129 0.000 1.239 195 L CA -0.051 54.935 54.840 0.244 0.000 1.035 195 L CB -0.165 41.905 42.059 0.018 0.000 1.360 195 L HN 0.749 nan 8.230 nan 0.000 0.529 196 I N 0.722 121.415 120.570 0.206 0.000 2.657 196 I HA -0.294 3.876 4.170 -0.000 0.000 0.261 196 I C 2.374 178.549 176.117 0.096 0.000 1.212 196 I CA 1.138 62.514 61.300 0.127 0.000 1.453 196 I CB -0.030 38.049 38.000 0.132 0.000 1.092 196 I HN 0.544 nan 8.210 nan 0.000 0.452 197 H N 0.536 119.653 119.070 0.079 0.000 2.543 197 H HA 0.036 4.592 4.556 -0.000 0.000 0.269 197 H C 1.399 176.753 175.328 0.043 0.000 1.005 197 H CA 0.289 56.375 56.048 0.063 0.000 1.146 197 H CB -0.156 29.652 29.762 0.077 0.000 1.353 197 H HN 0.437 nan 8.280 nan 0.000 0.595 198 L N 0.156 121.122 121.223 -0.428 0.000 2.590 198 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 198 L C 0.314 177.096 176.870 -0.147 0.000 1.099 198 L CA -0.286 54.347 54.840 -0.344 0.000 0.872 198 L CB 0.037 41.886 42.059 -0.350 0.000 1.088 198 L HN 0.041 nan 8.230 nan 0.000 0.479 199 D N 0.000 120.350 120.400 -0.084 0.000 6.856 199 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 199 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 199 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 199 D HN 0.000 nan 8.370 nan 0.000 0.683