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 2hkx_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATQMRLTDTN LLEVLNSEEY SGVLKEFREQ RYSKKAILYT PNTERNLVFL DATA SEQUENCE VKSGRVRVYL AYEDKEFTLA ILEAGDIFCT HTRAFIQAME DTTILYTDIR DATA SEQUENCE NFQNIVVEFP AFSLNMVKVL GDLLKLLLTI INGLVFKDAR LRLAEFLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 T N -0.295 114.262 114.554 0.005 0.000 2.916 3 T HA 0.758 5.118 4.350 0.017 0.000 0.292 3 T C -0.347 174.357 174.700 0.007 0.000 1.064 3 T CA -0.807 61.296 62.100 0.006 0.000 1.011 3 T CB 1.435 70.307 68.868 0.007 0.000 1.152 3 T HN 0.618 nan 8.240 nan 0.000 0.510 4 Q N 0.687 120.492 119.800 0.008 0.000 2.417 4 Q HA 0.268 4.618 4.340 0.017 0.000 0.241 4 Q C -0.130 175.875 176.000 0.010 0.000 1.008 4 Q CA -0.426 55.383 55.803 0.009 0.000 0.901 4 Q CB 0.917 29.662 28.738 0.011 0.000 1.259 4 Q HN 0.836 nan 8.270 nan 0.000 0.489 5 M N 2.027 121.633 119.600 0.009 0.000 2.217 5 M HA 0.095 4.585 4.480 0.017 0.000 0.352 5 M C -0.576 175.732 176.300 0.013 0.000 1.376 5 M CA 0.886 56.191 55.300 0.008 0.000 1.107 5 M CB 0.322 32.926 32.600 0.006 0.000 1.723 5 M HN 0.352 nan 8.290 nan 0.000 0.461 6 R N 3.580 124.088 120.500 0.013 0.000 2.828 6 R HA 0.422 4.772 4.340 0.017 0.000 0.264 6 R C 0.811 177.122 176.300 0.019 0.000 1.022 6 R CA -1.075 55.038 56.100 0.022 0.000 1.021 6 R CB 0.944 31.261 30.300 0.027 0.000 1.163 6 R HN 0.760 nan 8.270 nan 0.000 0.494 7 L N 0.829 122.072 121.223 0.034 0.000 2.127 7 L HA -0.206 4.144 4.340 0.017 0.000 0.211 7 L C 2.091 178.961 176.870 0.000 0.000 1.089 7 L CA 1.920 56.776 54.840 0.026 0.000 0.757 7 L CB -0.640 41.464 42.059 0.074 0.000 0.899 7 L HN 0.802 nan 8.230 nan 0.000 0.434 8 T N -0.832 113.732 114.554 0.017 0.000 2.977 8 T HA -0.146 4.214 4.350 0.017 0.000 0.271 8 T C 1.088 175.773 174.700 -0.026 0.000 1.105 8 T CA 1.181 63.280 62.100 -0.002 0.000 1.116 8 T CB -0.150 68.730 68.868 0.020 0.000 0.878 8 T HN 0.398 nan 8.240 nan 0.000 0.509 9 D N 1.150 121.538 120.400 -0.020 0.000 2.363 9 D HA 0.100 4.751 4.640 0.017 0.000 0.214 9 D C 0.966 177.246 176.300 -0.033 0.000 1.093 9 D CA 0.100 54.086 54.000 -0.024 0.000 0.837 9 D CB 0.434 41.227 40.800 -0.012 0.000 0.948 9 D HN 0.516 nan 8.370 nan 0.000 0.507 10 T N -0.653 113.874 114.554 -0.045 0.000 2.936 10 T HA 0.223 4.583 4.350 0.017 0.000 0.282 10 T C 0.382 175.039 174.700 -0.072 0.000 1.003 10 T CA -0.984 61.087 62.100 -0.049 0.000 1.005 10 T CB 2.146 70.988 68.868 -0.043 0.000 1.097 10 T HN -0.047 nan 8.240 nan 0.000 0.532 11 N N 1.238 119.899 118.700 -0.064 0.000 2.467 11 N HA 0.057 4.807 4.740 0.017 0.000 0.262 11 N C 1.075 176.527 175.510 -0.097 0.000 1.234 11 N CA -0.554 52.452 53.050 -0.074 0.000 0.952 11 N CB 0.634 39.091 38.487 -0.050 0.000 1.158 11 N HN 0.720 nan 8.380 nan 0.000 0.463 12 L N 0.696 121.852 121.223 -0.112 0.000 2.127 12 L HA -0.163 4.187 4.340 0.017 0.000 0.211 12 L C 2.261 179.088 176.870 -0.071 0.000 1.089 12 L CA 0.985 55.749 54.840 -0.126 0.000 0.757 12 L CB -0.306 41.679 42.059 -0.123 0.000 0.899 12 L HN 0.534 nan 8.230 nan 0.000 0.434 13 L N -0.789 120.396 121.223 -0.064 0.000 2.072 13 L HA -0.180 4.171 4.340 0.017 0.000 0.205 13 L C 2.513 179.350 176.870 -0.056 0.000 1.079 13 L CA 1.050 55.856 54.840 -0.057 0.000 0.752 13 L CB -0.412 41.623 42.059 -0.039 0.000 0.906 13 L HN 0.227 nan 8.230 nan 0.000 0.436 14 E N 0.028 120.196 120.200 -0.054 0.000 2.023 14 E HA -0.226 4.134 4.350 0.017 0.000 0.196 14 E C 2.205 178.766 176.600 -0.065 0.000 1.003 14 E CA 1.927 58.299 56.400 -0.046 0.000 0.809 14 E CB 0.009 29.684 29.700 -0.041 0.000 0.755 14 E HN 0.197 nan 8.360 nan 0.000 0.449 15 V N 1.261 121.109 119.914 -0.111 0.000 2.231 15 V HA -0.330 3.800 4.120 0.017 0.000 0.250 15 V C 2.480 178.428 176.094 -0.243 0.000 1.058 15 V CA 1.965 64.132 62.300 -0.222 0.000 1.022 15 V CB -0.629 30.996 31.823 -0.329 0.000 0.640 15 V HN 0.372 nan 8.190 nan 0.000 0.445 16 L N 0.007 121.135 121.223 -0.159 0.000 2.081 16 L HA -0.202 4.149 4.340 0.017 0.000 0.212 16 L C 1.297 178.145 176.870 -0.038 0.000 1.080 16 L CA 1.732 56.512 54.840 -0.100 0.000 0.754 16 L CB -0.490 41.501 42.059 -0.112 0.000 0.893 16 L HN 0.470 nan 8.230 nan 0.000 0.433 17 N N -0.522 118.157 118.700 -0.034 0.000 2.455 17 N HA 0.030 4.780 4.740 0.017 0.000 0.258 17 N C -0.301 175.217 175.510 0.012 0.000 1.158 17 N CA -0.160 52.886 53.050 -0.007 0.000 0.893 17 N CB 0.430 38.910 38.487 -0.012 0.000 1.173 17 N HN 0.179 nan 8.380 nan 0.000 0.503 18 S N -1.477 114.244 115.700 0.034 0.000 2.621 18 S HA 0.350 4.830 4.470 0.017 0.000 0.302 18 S C 0.997 175.655 174.600 0.097 0.000 1.093 18 S CA -0.725 57.514 58.200 0.066 0.000 1.017 18 S CB 2.193 65.442 63.200 0.081 0.000 1.077 18 S HN -0.048 nan 8.310 nan 0.000 0.517 19 E N 1.194 121.443 120.200 0.082 0.000 2.118 19 E HA -0.172 4.188 4.350 0.017 0.000 0.195 19 E C 1.958 178.600 176.600 0.069 0.000 0.992 19 E CA 1.591 58.031 56.400 0.066 0.000 0.804 19 E CB -0.154 29.577 29.700 0.052 0.000 0.741 19 E HN 0.920 nan 8.360 nan 0.000 0.458 20 E N -0.490 119.769 120.200 0.099 0.000 2.358 20 E HA -0.167 4.193 4.350 0.017 0.000 0.195 20 E C 0.780 177.302 176.600 -0.130 0.000 1.010 20 E CA 0.675 57.100 56.400 0.042 0.000 0.856 20 E CB -0.350 29.393 29.700 0.072 0.000 0.795 20 E HN 0.340 nan 8.360 nan 0.000 0.504 21 Y N 2.081 122.300 120.300 -0.134 0.000 2.532 21 Y HA 0.129 4.689 4.550 0.017 0.000 0.283 21 Y C 2.242 178.023 175.900 -0.199 0.000 1.181 21 Y CA 0.367 58.276 58.100 -0.317 0.000 1.256 21 Y CB 0.399 38.687 38.460 -0.288 0.000 1.112 21 Y HN 0.139 nan 8.280 nan 0.000 0.521 22 S N -1.595 114.101 115.700 -0.006 0.000 2.368 22 S HA -0.122 4.359 4.470 0.017 0.000 0.224 22 S C 2.292 176.888 174.600 -0.007 0.000 1.029 22 S CA 1.028 59.233 58.200 0.007 0.000 0.988 22 S CB -0.818 62.393 63.200 0.018 0.000 0.838 22 S HN 0.481 nan 8.310 nan 0.000 0.462 23 G N 0.658 109.444 108.800 -0.023 0.000 2.679 23 G HA2 0.105 4.075 3.960 0.017 0.000 0.212 23 G HA3 0.105 4.075 3.960 0.017 0.000 0.212 23 G C 1.149 176.028 174.900 -0.034 0.000 1.137 23 G CA 0.612 45.707 45.100 -0.008 0.000 0.787 23 G HN 0.467 nan 8.290 nan 0.000 0.534 24 V N 0.096 119.947 119.914 -0.105 0.000 2.575 24 V HA 0.044 4.174 4.120 0.017 0.000 0.242 24 V C 2.445 178.595 176.094 0.094 0.000 1.045 24 V CA 0.711 62.949 62.300 -0.103 0.000 1.065 24 V CB -0.131 31.510 31.823 -0.304 0.000 0.717 24 V HN 0.328 nan 8.190 nan 0.000 0.467 25 L N 0.714 121.988 121.223 0.085 0.000 2.079 25 L HA -0.149 4.201 4.340 0.017 0.000 0.210 25 L C 2.395 179.372 176.870 0.177 0.000 1.081 25 L CA 1.918 56.844 54.840 0.144 0.000 0.752 25 L CB -0.791 41.295 42.059 0.045 0.000 0.896 25 L HN 0.169 nan 8.230 nan 0.000 0.433 26 K N -0.058 120.394 120.400 0.086 0.000 2.152 26 K HA -0.149 4.182 4.320 0.017 0.000 0.206 26 K C 1.873 178.486 176.600 0.020 0.000 1.048 26 K CA 1.200 57.515 56.287 0.046 0.000 0.933 26 K CB -0.489 32.021 32.500 0.017 0.000 0.721 26 K HN 0.490 nan 8.250 nan 0.000 0.447 27 E N 0.151 120.347 120.200 -0.005 0.000 2.209 27 E HA -0.098 4.263 4.350 0.017 0.000 0.196 27 E C 0.321 176.752 176.600 -0.282 0.000 0.993 27 E CA 0.604 56.906 56.400 -0.164 0.000 0.819 27 E CB -0.186 29.348 29.700 -0.276 0.000 0.745 27 E HN 0.195 nan 8.360 nan 0.000 0.477 28 F N 1.611 121.507 119.950 -0.090 0.000 2.385 28 F HA 0.220 4.757 4.527 0.016 0.000 0.336 28 F C 1.035 176.729 175.800 -0.177 0.000 1.100 28 F CA -0.639 57.283 58.000 -0.130 0.000 1.116 28 F CB 0.773 39.749 39.000 -0.040 0.000 1.166 28 F HN -0.306 nan 8.300 nan 0.000 0.511 29 R N 1.751 122.134 120.500 -0.194 0.000 2.589 29 R HA 0.356 4.707 4.340 0.017 0.000 0.293 29 R C -0.735 175.583 176.300 0.030 0.000 0.963 29 R CA -0.843 55.153 56.100 -0.174 0.000 0.905 29 R CB 1.242 31.317 30.300 -0.375 0.000 1.144 29 R HN 0.695 nan 8.270 nan 0.000 0.459 30 E N 1.982 122.252 120.200 0.117 0.000 2.216 30 E HA 0.187 4.547 4.350 0.017 0.000 0.279 30 E C -0.920 175.798 176.600 0.197 0.000 0.997 30 E CA -0.322 56.181 56.400 0.171 0.000 0.817 30 E CB 1.087 30.851 29.700 0.105 0.000 1.096 30 E HN 0.378 nan 8.360 nan 0.000 0.393 31 Q N 2.868 122.797 119.800 0.215 0.000 2.359 31 Q HA 0.450 4.800 4.340 0.017 0.000 0.274 31 Q C -1.121 174.868 176.000 -0.017 0.000 1.074 31 Q CA -0.841 55.012 55.803 0.083 0.000 0.810 31 Q CB 2.540 31.362 28.738 0.141 0.000 1.342 31 Q HN 0.429 nan 8.270 nan 0.000 0.427 32 R N 1.415 121.779 120.500 -0.227 0.000 2.534 32 R HA 0.540 4.890 4.340 0.017 0.000 0.301 32 R C -1.421 174.595 176.300 -0.473 0.000 0.961 32 R CA -0.509 55.476 56.100 -0.192 0.000 0.871 32 R CB 1.429 31.672 30.300 -0.096 0.000 1.170 32 R HN 0.488 nan 8.270 nan 0.000 0.446 33 Y N -0.051 120.227 120.300 -0.037 0.000 2.446 33 Y HA 0.352 4.909 4.550 0.012 0.000 0.345 33 Y C 0.252 176.131 175.900 -0.035 0.000 0.984 33 Y CA -0.642 57.425 58.100 -0.056 0.000 1.058 33 Y CB 2.400 40.803 38.460 -0.094 0.000 1.220 33 Y HN 0.493 nan 8.280 nan 0.000 0.455 34 S N 1.684 117.439 115.700 0.092 0.000 2.632 34 S HA 0.202 4.682 4.470 0.017 0.000 0.271 34 S C -0.373 174.261 174.600 0.057 0.000 1.260 34 S CA -1.080 57.152 58.200 0.053 0.000 1.010 34 S CB 0.685 63.898 63.200 0.022 0.000 0.965 34 S HN 0.533 nan 8.310 nan 0.000 0.534 35 K N 1.853 122.273 120.400 0.032 0.000 2.438 35 K HA -0.175 4.155 4.320 0.017 0.000 0.270 35 K C 0.901 177.508 176.600 0.012 0.000 1.095 35 K CA 1.204 57.502 56.287 0.018 0.000 1.174 35 K CB -0.293 32.211 32.500 0.006 0.000 0.830 35 K HN 0.785 nan 8.250 nan 0.000 0.487 36 K N 0.563 120.966 120.400 0.005 0.000 3.573 36 K HA -0.188 4.142 4.320 0.017 0.000 0.280 36 K C -0.459 176.144 176.600 0.005 0.000 1.257 36 K CA 0.986 57.269 56.287 -0.007 0.000 0.990 36 K CB -2.088 30.402 32.500 -0.018 0.000 1.297 36 K HN 0.517 nan 8.250 nan 0.000 0.488 37 A N 1.216 124.052 122.820 0.026 0.000 2.531 37 A HA 0.423 4.753 4.320 0.017 0.000 0.236 37 A C 0.231 177.802 177.584 -0.021 0.000 1.062 37 A CA 0.278 52.338 52.037 0.038 0.000 0.760 37 A CB 0.017 19.097 19.000 0.134 0.000 0.995 37 A HN 0.320 nan 8.150 nan 0.000 0.501 38 I N 3.246 123.807 120.570 -0.016 0.000 2.308 38 I HA 0.094 4.274 4.170 0.017 0.000 0.293 38 I C 0.939 176.914 176.117 -0.236 0.000 1.078 38 I CA 0.076 61.348 61.300 -0.046 0.000 1.292 38 I CB 0.900 38.944 38.000 0.075 0.000 1.423 38 I HN 0.657 nan 8.210 nan 0.000 0.493 39 L N 7.267 128.173 121.223 -0.528 0.000 1.988 39 L HA -0.033 4.317 4.340 0.017 0.000 0.207 39 L C -0.131 176.187 176.870 -0.920 0.000 1.071 39 L CA 1.635 55.793 54.840 -1.137 0.000 0.744 39 L CB -0.532 40.631 42.059 -1.492 0.000 0.893 39 L HN 0.430 nan 8.230 nan 0.000 0.433 40 Y N -2.398 117.790 120.300 -0.187 0.000 2.562 40 Y HA 0.510 5.068 4.550 0.014 0.000 0.345 40 Y C 0.108 175.944 175.900 -0.106 0.000 1.045 40 Y CA -1.248 56.777 58.100 -0.125 0.000 1.028 40 Y CB 1.714 40.104 38.460 -0.116 0.000 1.297 40 Y HN -0.139 nan 8.280 nan 0.000 0.463 41 T N -2.606 111.941 114.554 -0.012 0.000 2.926 41 T HA 0.397 4.757 4.350 0.017 0.000 0.289 41 T C -2.581 171.864 174.700 -0.426 0.000 1.054 41 T CA -2.674 59.190 62.100 -0.394 0.000 1.015 41 T CB 2.031 70.749 68.868 -0.250 0.000 1.167 41 T HN 0.233 nan 8.240 nan 0.000 0.526 42 P HA 0.060 nan 4.420 nan 0.000 0.229 42 P C 0.547 177.683 177.300 -0.274 0.000 1.150 42 P CA 0.782 63.641 63.100 -0.402 0.000 0.765 42 P CB -0.124 31.329 31.700 -0.412 0.000 0.783 43 N N -2.366 116.194 118.700 -0.234 0.000 2.388 43 N HA 0.004 4.754 4.740 0.017 0.000 0.176 43 N C -0.120 175.327 175.510 -0.105 0.000 1.062 43 N CA 0.269 53.233 53.050 -0.143 0.000 0.895 43 N CB -0.337 38.102 38.487 -0.081 0.000 1.018 43 N HN -0.083 nan 8.380 nan 0.000 0.456 44 T N 1.034 115.546 114.554 -0.071 0.000 2.709 44 T HA -0.116 4.244 4.350 0.017 0.000 0.269 44 T C 1.110 175.808 174.700 -0.003 0.000 1.008 44 T CA 0.576 62.678 62.100 0.002 0.000 1.194 44 T CB 0.609 69.519 68.868 0.070 0.000 0.986 44 T HN 0.229 nan 8.240 nan 0.000 0.508 45 E N 3.162 123.380 120.200 0.029 0.000 2.112 45 E HA -0.045 4.315 4.350 0.017 0.000 0.190 45 E C 0.808 177.522 176.600 0.190 0.000 0.979 45 E CA 0.343 56.780 56.400 0.061 0.000 0.814 45 E CB 0.267 29.990 29.700 0.038 0.000 0.762 45 E HN 0.472 nan 8.360 nan 0.000 0.460 46 R N 1.861 122.435 120.500 0.123 0.000 2.522 46 R HA 0.016 4.366 4.340 0.017 0.000 0.284 46 R C -0.098 176.233 176.300 0.052 0.000 1.032 46 R CA -0.057 56.093 56.100 0.083 0.000 1.049 46 R CB 0.198 30.526 30.300 0.047 0.000 0.956 46 R HN 0.020 nan 8.270 nan 0.000 0.422 47 N N 4.894 123.521 118.700 -0.121 0.000 2.500 47 N HA 0.208 4.958 4.740 0.017 0.000 0.236 47 N C -1.287 174.098 175.510 -0.209 0.000 1.022 47 N CA -0.111 52.680 53.050 -0.433 0.000 0.935 47 N CB 0.365 38.417 38.487 -0.724 0.000 1.147 47 N HN 0.414 nan 8.380 nan 0.000 0.512 48 L N 1.993 123.113 121.223 -0.171 0.000 2.388 48 L HA 0.592 4.942 4.340 0.017 0.000 0.264 48 L C -0.408 176.411 176.870 -0.084 0.000 0.998 48 L CA -1.209 53.598 54.840 -0.055 0.000 0.817 48 L CB 2.199 44.261 42.059 0.006 0.000 1.338 48 L HN -0.017 nan 8.230 nan 0.000 0.414 49 V N 2.045 121.922 119.914 -0.061 0.000 2.547 49 V HA 0.574 4.704 4.120 0.017 0.000 0.299 49 V C -0.630 175.551 176.094 0.145 0.000 1.040 49 V CA -0.516 61.673 62.300 -0.184 0.000 0.913 49 V CB 1.535 32.967 31.823 -0.652 0.000 0.992 49 V HN 0.599 nan 8.190 nan 0.000 0.449 50 F N 4.302 124.289 119.950 0.062 0.000 2.613 50 F HA 0.912 5.451 4.527 0.020 0.000 0.310 50 F C -1.223 174.688 175.800 0.185 0.000 1.085 50 F CA -1.384 56.756 58.000 0.234 0.000 0.945 50 F CB 1.585 40.764 39.000 0.297 0.000 1.298 50 F HN 0.434 nan 8.300 nan 0.000 0.455 51 L N 0.997 122.427 121.223 0.345 0.000 2.370 51 L HA 0.879 5.229 4.340 0.017 0.000 0.266 51 L C -1.078 175.980 176.870 0.313 0.000 1.002 51 L CA -1.570 53.378 54.840 0.179 0.000 0.818 51 L CB 1.764 43.847 42.059 0.040 0.000 1.325 51 L HN 0.572 nan 8.230 nan 0.000 0.418 52 V N 2.128 122.191 119.914 0.247 0.000 2.479 52 V HA 0.058 4.188 4.120 0.017 0.000 0.281 52 V C 1.139 177.305 176.094 0.120 0.000 1.031 52 V CA 0.052 62.480 62.300 0.212 0.000 1.038 52 V CB 0.797 32.724 31.823 0.174 0.000 0.981 52 V HN 0.936 nan 8.190 nan 0.000 0.478 53 K N 3.460 123.930 120.400 0.118 0.000 2.099 53 K HA 0.085 4.415 4.320 0.017 0.000 0.203 53 K C 0.695 177.329 176.600 0.057 0.000 1.047 53 K CA 0.994 57.322 56.287 0.069 0.000 0.963 53 K CB 0.374 32.917 32.500 0.071 0.000 0.759 53 K HN 0.836 nan 8.250 nan 0.000 0.451 54 S N -1.531 114.211 115.700 0.071 0.000 2.547 54 S HA 0.648 5.128 4.470 0.017 0.000 0.270 54 S C -0.118 174.519 174.600 0.062 0.000 1.150 54 S CA -0.441 57.791 58.200 0.054 0.000 0.850 54 S CB 1.597 64.823 63.200 0.043 0.000 1.118 54 S HN 0.615 nan 8.310 nan 0.000 0.461 55 G N 1.474 110.302 108.800 0.046 0.000 2.615 55 G HA2 0.139 4.109 3.960 0.017 0.000 0.218 55 G HA3 0.139 4.109 3.960 0.017 0.000 0.218 55 G C -0.896 174.030 174.900 0.043 0.000 1.339 55 G CA -0.241 44.885 45.100 0.044 0.000 0.884 55 G HN 1.636 nan 8.290 nan 0.000 0.559 56 R N -2.077 118.446 120.500 0.039 0.000 2.710 56 R HA 0.746 5.096 4.340 0.017 0.000 0.270 56 R C -1.823 174.495 176.300 0.030 0.000 1.021 56 R CA -0.915 55.206 56.100 0.035 0.000 0.889 56 R CB 1.892 32.203 30.300 0.018 0.000 1.243 56 R HN 1.045 nan 8.270 nan 0.000 0.464 57 V N 1.561 121.495 119.914 0.033 0.000 2.577 57 V HA 0.438 4.568 4.120 0.017 0.000 0.303 57 V C -0.378 175.730 176.094 0.022 0.000 1.042 57 V CA -0.840 61.479 62.300 0.032 0.000 0.872 57 V CB 2.045 33.914 31.823 0.076 0.000 0.998 57 V HN 0.666 nan 8.190 nan 0.000 0.423 58 R N 3.803 124.327 120.500 0.040 0.000 2.254 58 R HA 0.650 5.000 4.340 0.017 0.000 0.318 58 R C -1.277 175.110 176.300 0.144 0.000 1.031 58 R CA -0.291 55.849 56.100 0.066 0.000 0.905 58 R CB 1.367 31.699 30.300 0.053 0.000 1.050 58 R HN 0.526 nan 8.270 nan 0.000 0.456 59 V N 6.663 126.613 119.914 0.061 0.000 2.394 59 V HA 0.381 4.511 4.120 0.017 0.000 0.282 59 V C -0.939 175.260 176.094 0.174 0.000 1.031 59 V CA -0.502 61.802 62.300 0.006 0.000 0.881 59 V CB 0.820 32.471 31.823 -0.287 0.000 0.982 59 V HN 0.776 nan 8.190 nan 0.000 0.451 60 Y N 3.372 123.734 120.300 0.102 0.000 2.571 60 Y HA 0.810 5.369 4.550 0.014 0.000 0.341 60 Y C -1.284 174.777 175.900 0.268 0.000 1.076 60 Y CA -1.691 56.493 58.100 0.140 0.000 1.029 60 Y CB 1.234 39.731 38.460 0.062 0.000 1.308 60 Y HN 0.409 nan 8.280 nan 0.000 0.461 61 L N 3.196 124.634 121.223 0.358 0.000 2.357 61 L HA 0.917 5.267 4.340 0.017 0.000 0.273 61 L C -0.030 177.067 176.870 0.378 0.000 1.080 61 L CA -1.077 53.960 54.840 0.327 0.000 0.803 61 L CB 1.562 43.787 42.059 0.278 0.000 1.174 61 L HN 0.936 nan 8.230 nan 0.000 0.443 62 A N 2.766 125.799 122.820 0.356 0.000 2.414 62 A HA 0.699 5.029 4.320 0.017 0.000 0.306 62 A C -1.757 176.026 177.584 0.331 0.000 1.054 62 A CA -0.404 51.779 52.037 0.244 0.000 0.724 62 A CB 1.378 20.301 19.000 -0.130 0.000 1.267 62 A HN 0.695 nan 8.150 nan 0.000 0.418 63 Y N 1.407 121.764 120.300 0.095 0.000 2.323 63 Y HA 0.412 4.972 4.550 0.016 0.000 0.322 63 Y C 0.422 176.350 175.900 0.047 0.000 1.133 63 Y CA -0.086 58.060 58.100 0.076 0.000 1.093 63 Y CB 0.873 39.373 38.460 0.066 0.000 1.203 63 Y HN 1.116 nan 8.280 nan 0.000 0.427 64 E N 1.333 121.326 120.200 -0.344 0.000 3.213 64 E HA -0.347 4.013 4.350 0.017 0.000 0.374 64 E C -0.147 176.363 176.600 -0.150 0.000 1.500 64 E CA 1.859 58.062 56.400 -0.329 0.000 1.497 64 E CB -0.746 28.634 29.700 -0.534 0.000 1.692 64 E HN 0.881 nan 8.360 nan 0.000 0.494 65 D N 1.978 122.301 120.400 -0.129 0.000 2.358 65 D HA 0.132 4.782 4.640 0.017 0.000 0.224 65 D C -0.152 176.123 176.300 -0.041 0.000 1.123 65 D CA 0.474 54.431 54.000 -0.072 0.000 0.833 65 D CB 0.027 40.790 40.800 -0.062 0.000 0.946 65 D HN 0.114 nan 8.370 nan 0.000 0.505 66 K N 0.257 120.648 120.400 -0.015 0.000 2.203 66 K HA 0.528 4.858 4.320 0.017 0.000 0.251 66 K C -0.256 176.398 176.600 0.091 0.000 0.944 66 K CA -0.705 55.610 56.287 0.046 0.000 0.829 66 K CB 2.247 34.803 32.500 0.093 0.000 1.125 66 K HN -0.023 nan 8.250 nan 0.000 0.430 67 E N 1.261 121.519 120.200 0.098 0.000 2.317 67 E HA 0.364 4.724 4.350 0.017 0.000 0.270 67 E C -1.685 175.049 176.600 0.224 0.000 0.885 67 E CA -0.807 55.685 56.400 0.153 0.000 0.760 67 E CB 2.092 31.785 29.700 -0.010 0.000 1.227 67 E HN 0.327 nan 8.360 nan 0.000 0.434 68 F N 1.474 121.509 119.950 0.142 0.000 2.553 68 F HA 0.271 4.807 4.527 0.015 0.000 0.335 68 F C -0.580 175.309 175.800 0.148 0.000 1.148 68 F CA -0.352 57.713 58.000 0.108 0.000 0.963 68 F CB 1.540 40.596 39.000 0.094 0.000 1.217 68 F HN 0.209 nan 8.300 nan 0.000 0.441 69 T N 7.318 121.713 114.554 -0.266 0.000 2.794 69 T HA 0.258 4.618 4.350 0.017 0.000 0.296 69 T C 1.409 176.012 174.700 -0.162 0.000 0.949 69 T CA -0.114 61.917 62.100 -0.116 0.000 1.101 69 T CB 0.857 69.627 68.868 -0.164 0.000 0.905 69 T HN 0.607 nan 8.240 nan 0.000 0.516 70 L N 2.261 123.513 121.223 0.049 0.000 2.202 70 L HA 0.466 4.816 4.340 0.017 0.000 0.205 70 L C 1.132 178.011 176.870 0.014 0.000 1.083 70 L CA 0.197 55.086 54.840 0.080 0.000 0.790 70 L CB -0.060 42.082 42.059 0.137 0.000 0.942 70 L HN 0.701 nan 8.230 nan 0.000 0.452 71 A N -0.417 122.394 122.820 -0.015 0.000 2.583 71 A HA 0.604 4.934 4.320 0.017 0.000 0.292 71 A C -1.617 175.941 177.584 -0.043 0.000 1.045 71 A CA -0.548 51.468 52.037 -0.035 0.000 0.672 71 A CB 0.708 19.680 19.000 -0.047 0.000 1.283 71 A HN -0.012 nan 8.150 nan 0.000 0.419 72 I N 1.611 122.158 120.570 -0.038 0.000 2.362 72 I HA 0.372 4.552 4.170 0.017 0.000 0.289 72 I C -0.591 175.509 176.117 -0.029 0.000 0.994 72 I CA -0.388 60.894 61.300 -0.030 0.000 1.158 72 I CB 1.440 39.426 38.000 -0.023 0.000 1.315 72 I HN 0.496 nan 8.210 nan 0.000 0.451 73 L N 6.787 127.995 121.223 -0.026 0.000 2.292 73 L HA 0.469 4.819 4.340 0.017 0.000 0.284 73 L C 0.110 176.995 176.870 0.024 0.000 1.065 73 L CA -0.329 54.507 54.840 -0.007 0.000 0.806 73 L CB 0.895 42.953 42.059 -0.002 0.000 1.175 73 L HN 0.629 nan 8.230 nan 0.000 0.431 74 E N 1.212 121.424 120.200 0.021 0.000 2.334 74 E HA 0.591 4.951 4.350 0.017 0.000 0.256 74 E C -0.530 176.090 176.600 0.033 0.000 0.958 74 E CA -1.174 55.242 56.400 0.026 0.000 0.821 74 E CB 1.431 31.138 29.700 0.011 0.000 1.269 74 E HN 0.668 nan 8.360 nan 0.000 0.413 75 A N 0.343 123.181 122.820 0.031 0.000 2.573 75 A HA 0.321 4.651 4.320 0.017 0.000 0.250 75 A C 1.102 178.693 177.584 0.012 0.000 1.049 75 A CA 1.273 53.327 52.037 0.028 0.000 0.767 75 A CB -1.113 17.899 19.000 0.020 0.000 0.965 75 A HN 0.832 nan 8.150 nan 0.000 0.514 76 G N 2.252 111.058 108.800 0.010 0.000 2.232 76 G HA2 -0.179 3.791 3.960 0.017 0.000 0.226 76 G HA3 -0.179 3.791 3.960 0.017 0.000 0.226 76 G C -0.010 174.879 174.900 -0.018 0.000 0.996 76 G CA 0.246 45.338 45.100 -0.014 0.000 0.626 76 G HN 0.793 nan 8.290 nan 0.000 0.509 77 D N 0.197 120.596 120.400 -0.002 0.000 2.344 77 D HA 0.616 5.266 4.640 0.017 0.000 0.244 77 D C 0.220 176.494 176.300 -0.043 0.000 1.134 77 D CA 0.131 54.121 54.000 -0.016 0.000 0.930 77 D CB 2.024 42.820 40.800 -0.006 0.000 1.175 77 D HN 0.403 nan 8.370 nan 0.000 0.437 78 I N 0.915 121.437 120.570 -0.080 0.000 2.608 78 I HA 0.500 4.680 4.170 0.017 0.000 0.295 78 I C -1.494 174.507 176.117 -0.192 0.000 1.049 78 I CA -0.541 60.652 61.300 -0.178 0.000 1.063 78 I CB 1.389 39.316 38.000 -0.120 0.000 1.248 78 I HN 0.203 nan 8.210 nan 0.000 0.424 79 F N 6.052 125.521 119.950 -0.801 0.000 3.168 79 F HA 0.768 5.304 4.527 0.014 0.000 0.330 79 F C -1.189 174.167 175.800 -0.740 0.000 1.220 79 F CA -0.534 57.026 58.000 -0.734 0.000 0.960 79 F CB 1.495 40.087 39.000 -0.681 0.000 1.501 79 F HN 0.751 nan 8.300 nan 0.000 0.521 80 C N -0.284 118.576 119.300 -0.733 0.000 3.312 80 C HA 0.764 5.234 4.460 0.017 0.000 0.332 80 C C -0.396 174.421 174.990 -0.288 0.000 1.340 80 C CA -0.148 58.601 59.018 -0.448 0.000 1.265 80 C CB 0.801 28.240 27.740 -0.501 0.000 1.563 80 C HN 1.140 nan 8.230 nan 0.000 0.471 81 T N -2.496 111.932 114.554 -0.211 0.000 2.849 81 T HA 0.635 4.995 4.350 0.017 0.000 0.276 81 T C 0.117 174.825 174.700 0.013 0.000 0.971 81 T CA 0.488 62.510 62.100 -0.131 0.000 0.949 81 T CB 0.118 68.864 68.868 -0.203 0.000 1.093 81 T HN 1.703 nan 8.240 nan 0.000 0.545 82 H N -1.461 117.510 119.070 -0.164 0.000 2.941 82 H HA -0.115 4.452 4.556 0.018 0.000 0.279 82 H C 0.566 175.806 175.328 -0.148 0.000 1.247 82 H CA 0.867 56.831 56.048 -0.140 0.000 1.129 82 H CB -2.460 27.226 29.762 -0.127 0.000 1.313 82 H HN 1.130 nan 8.280 nan 0.000 0.384 83 T N -4.126 110.389 114.554 -0.065 0.000 2.919 83 T HA 0.524 4.884 4.350 0.017 0.000 0.282 83 T C 1.570 176.232 174.700 -0.062 0.000 1.020 83 T CA -1.084 60.978 62.100 -0.062 0.000 0.994 83 T CB 1.828 70.667 68.868 -0.048 0.000 1.180 83 T HN 0.021 nan 8.240 nan 0.000 0.566 84 R N 0.133 120.616 120.500 -0.028 0.000 2.193 84 R HA 0.209 4.559 4.340 0.017 0.000 0.229 84 R C 1.138 177.401 176.300 -0.060 0.000 1.110 84 R CA 0.666 56.744 56.100 -0.036 0.000 0.988 84 R CB -1.620 28.687 30.300 0.012 0.000 0.871 84 R HN 0.809 nan 8.270 nan 0.000 0.458 85 A N 0.863 123.683 122.820 0.000 0.000 2.327 85 A HA 0.539 4.869 4.320 0.017 0.000 0.283 85 A C -0.484 177.005 177.584 -0.158 0.000 1.127 85 A CA -0.508 51.544 52.037 0.024 0.000 0.810 85 A CB 0.229 19.346 19.000 0.194 0.000 1.066 85 A HN 0.041 nan 8.150 nan 0.000 0.492 86 F N 0.363 120.099 119.950 -0.358 0.000 2.370 86 F HA 0.604 5.135 4.527 0.006 0.000 0.324 86 F C 0.341 175.928 175.800 -0.356 0.000 1.116 86 F CA -0.221 57.495 58.000 -0.472 0.000 1.123 86 F CB 1.101 39.509 39.000 -0.985 0.000 1.238 86 F HN 0.274 nan 8.300 nan 0.000 0.536 87 I N 1.572 122.193 120.570 0.085 0.000 2.512 87 I HA 0.287 4.467 4.170 0.017 0.000 0.287 87 I C -0.983 175.184 176.117 0.083 0.000 1.069 87 I CA -0.448 60.918 61.300 0.111 0.000 1.056 87 I CB 1.940 40.044 38.000 0.173 0.000 1.229 87 I HN 0.517 nan 8.210 nan 0.000 0.429 88 Q N 5.271 125.155 119.800 0.140 0.000 2.304 88 Q HA 0.713 5.063 4.340 0.017 0.000 0.270 88 Q C -0.909 175.091 176.000 -0.000 0.000 1.035 88 Q CA -0.807 55.040 55.803 0.074 0.000 0.781 88 Q CB 2.275 31.121 28.738 0.180 0.000 1.261 88 Q HN 0.794 nan 8.270 nan 0.000 0.444 89 A N 4.410 127.194 122.820 -0.059 0.000 2.548 89 A HA 0.090 4.420 4.320 0.017 0.000 0.247 89 A C 0.391 177.972 177.584 -0.005 0.000 1.067 89 A CA 0.340 52.364 52.037 -0.023 0.000 0.757 89 A CB 0.052 19.056 19.000 0.007 0.000 0.996 89 A HN 1.051 nan 8.150 nan 0.000 0.504 90 M N 0.939 120.538 119.600 -0.002 0.000 2.441 90 M HA 0.128 4.618 4.480 0.017 0.000 0.244 90 M C 0.573 176.872 176.300 -0.002 0.000 1.122 90 M CA 0.648 55.942 55.300 -0.010 0.000 1.041 90 M CB 0.059 32.650 32.600 -0.015 0.000 1.438 90 M HN 0.916 nan 8.290 nan 0.000 0.484 91 E N -1.691 118.515 120.200 0.011 0.000 2.439 91 E HA 0.237 4.597 4.350 0.017 0.000 0.279 91 E C -1.610 175.008 176.600 0.030 0.000 1.077 91 E CA -1.018 55.391 56.400 0.015 0.000 0.849 91 E CB 0.549 30.256 29.700 0.011 0.000 1.408 91 E HN -0.204 nan 8.360 nan 0.000 0.457 92 D N 1.521 121.938 120.400 0.029 0.000 2.487 92 D HA 0.197 4.847 4.640 0.017 0.000 0.243 92 D C -0.222 176.110 176.300 0.054 0.000 1.154 92 D CA 0.991 55.015 54.000 0.041 0.000 0.876 92 D CB 0.957 41.773 40.800 0.026 0.000 1.161 92 D HN 0.504 nan 8.370 nan 0.000 0.478 93 T N -0.710 113.895 114.554 0.085 0.000 2.896 93 T HA 0.650 5.011 4.350 0.017 0.000 0.297 93 T C -0.573 174.205 174.700 0.130 0.000 1.108 93 T CA -0.696 61.464 62.100 0.100 0.000 1.004 93 T CB 1.816 70.742 68.868 0.096 0.000 1.159 93 T HN 0.095 nan 8.240 nan 0.000 0.499 94 T N 2.666 117.295 114.554 0.125 0.000 2.861 94 T HA 0.672 5.032 4.350 0.017 0.000 0.287 94 T C -0.393 174.414 174.700 0.179 0.000 1.003 94 T CA -0.632 61.550 62.100 0.136 0.000 0.977 94 T CB 0.598 69.519 68.868 0.089 0.000 0.996 94 T HN 0.851 nan 8.240 nan 0.000 0.448 95 I N 0.443 121.153 120.570 0.235 0.000 2.892 95 I HA 0.772 4.952 4.170 0.017 0.000 0.306 95 I C -1.534 174.775 176.117 0.319 0.000 1.078 95 I CA -1.446 60.034 61.300 0.300 0.000 1.032 95 I CB 1.713 39.915 38.000 0.337 0.000 1.229 95 I HN 0.434 nan 8.210 nan 0.000 0.435 96 L N 4.768 126.192 121.223 0.335 0.000 2.322 96 L HA 0.564 4.914 4.340 0.017 0.000 0.281 96 L C -0.974 176.257 176.870 0.601 0.000 1.014 96 L CA -0.745 54.308 54.840 0.354 0.000 0.815 96 L CB 1.483 43.604 42.059 0.103 0.000 1.247 96 L HN 0.704 nan 8.230 nan 0.000 0.421 97 Y N 0.749 121.351 120.300 0.503 0.000 2.545 97 Y HA 0.868 5.431 4.550 0.022 0.000 0.348 97 Y C -0.556 175.503 175.900 0.265 0.000 1.002 97 Y CA -0.812 57.561 58.100 0.454 0.000 1.039 97 Y CB 2.255 40.927 38.460 0.353 0.000 1.271 97 Y HN 0.462 nan 8.280 nan 0.000 0.467 98 T N 1.453 116.040 114.554 0.054 0.000 2.841 98 T HA 0.204 4.565 4.350 0.017 0.000 0.296 98 T C -1.722 172.997 174.700 0.032 0.000 1.166 98 T CA -0.772 61.201 62.100 -0.212 0.000 1.007 98 T CB 1.466 69.959 68.868 -0.625 0.000 1.253 98 T HN 0.935 nan 8.240 nan 0.000 0.511 99 D N 1.522 121.926 120.400 0.007 0.000 2.372 99 D HA 0.046 4.696 4.640 0.017 0.000 0.243 99 D C 1.387 177.699 176.300 0.019 0.000 1.121 99 D CA -0.390 53.631 54.000 0.035 0.000 0.898 99 D CB 1.032 41.848 40.800 0.027 0.000 1.202 99 D HN 0.430 nan 8.370 nan 0.000 0.428 100 I N 4.044 124.612 120.570 -0.004 0.000 2.315 100 I HA -0.248 3.932 4.170 0.017 0.000 0.251 100 I C 2.383 178.539 176.117 0.064 0.000 1.125 100 I CA 1.506 62.818 61.300 0.020 0.000 1.392 100 I CB -0.353 37.607 38.000 -0.066 0.000 1.065 100 I HN 0.473 nan 8.210 nan 0.000 0.424 101 R N 0.441 120.954 120.500 0.021 0.000 2.066 101 R HA -0.120 4.230 4.340 0.017 0.000 0.232 101 R C 2.157 178.464 176.300 0.010 0.000 1.131 101 R CA 2.092 58.200 56.100 0.014 0.000 0.955 101 R CB -0.414 29.885 30.300 -0.003 0.000 0.851 101 R HN 0.535 nan 8.270 nan 0.000 0.432 102 N N -0.810 117.888 118.700 -0.003 0.000 2.084 102 N HA -0.195 4.555 4.740 0.017 0.000 0.190 102 N C 1.511 177.009 175.510 -0.019 0.000 1.030 102 N CA 1.272 54.297 53.050 -0.041 0.000 0.849 102 N CB -0.245 38.178 38.487 -0.107 0.000 1.012 102 N HN 0.105 nan 8.380 nan 0.000 0.423 103 F N 2.303 122.183 119.950 -0.117 0.000 2.126 103 F HA -0.207 4.331 4.527 0.018 0.000 0.299 103 F C 2.337 178.144 175.800 0.010 0.000 1.096 103 F CA 1.542 59.510 58.000 -0.055 0.000 1.255 103 F CB -0.213 38.782 39.000 -0.008 0.000 0.997 103 F HN 0.057 nan 8.300 nan 0.000 0.479 104 Q N -0.229 119.576 119.800 0.009 0.000 2.119 104 Q HA -0.199 4.151 4.340 0.017 0.000 0.201 104 Q C 1.947 177.894 176.000 -0.088 0.000 0.972 104 Q CA 1.450 57.213 55.803 -0.066 0.000 0.847 104 Q CB -0.322 28.424 28.738 0.012 0.000 0.903 104 Q HN 0.406 nan 8.270 nan 0.000 0.433 105 N N 0.738 119.402 118.700 -0.060 0.000 2.120 105 N HA -0.119 4.631 4.740 0.017 0.000 0.188 105 N C 1.771 177.252 175.510 -0.049 0.000 1.024 105 N CA 1.042 54.062 53.050 -0.051 0.000 0.852 105 N CB -0.176 38.287 38.487 -0.039 0.000 1.003 105 N HN 0.244 nan 8.380 nan 0.000 0.424 106 I N 0.384 120.907 120.570 -0.079 0.000 2.127 106 I HA -0.237 3.943 4.170 0.017 0.000 0.241 106 I C 2.082 178.188 176.117 -0.017 0.000 1.075 106 I CA 0.888 62.160 61.300 -0.046 0.000 1.334 106 I CB -0.371 37.520 38.000 -0.181 0.000 1.040 106 I HN -0.092 nan 8.210 nan 0.000 0.405 107 V N 0.271 120.079 119.914 -0.177 0.000 2.469 107 V HA -0.232 3.898 4.120 0.017 0.000 0.251 107 V C 2.275 178.360 176.094 -0.015 0.000 1.064 107 V CA 1.470 63.709 62.300 -0.103 0.000 1.066 107 V CB -0.275 31.389 31.823 -0.265 0.000 0.667 107 V HN 0.271 nan 8.190 nan 0.000 0.461 108 V N -0.964 118.925 119.914 -0.041 0.000 2.535 108 V HA -0.110 4.020 4.120 0.017 0.000 0.246 108 V C 2.387 178.438 176.094 -0.072 0.000 1.045 108 V CA 1.471 63.746 62.300 -0.043 0.000 1.058 108 V CB -0.204 31.589 31.823 -0.049 0.000 0.689 108 V HN 0.542 nan 8.190 nan 0.000 0.461 109 E N -0.576 119.575 120.200 -0.081 0.000 2.152 109 E HA -0.081 4.279 4.350 0.017 0.000 0.192 109 E C -0.051 176.244 176.600 -0.508 0.000 0.983 109 E CA 0.923 57.169 56.400 -0.257 0.000 0.818 109 E CB 0.200 29.776 29.700 -0.205 0.000 0.758 109 E HN 0.579 nan 8.360 nan 0.000 0.467 110 F N -0.380 119.534 119.950 -0.061 0.000 2.622 110 F HA 0.271 4.809 4.527 0.017 0.000 0.338 110 F C -2.021 173.837 175.800 0.097 0.000 1.334 110 F CA -1.868 56.124 58.000 -0.013 0.000 1.179 110 F CB 1.605 40.578 39.000 -0.046 0.000 1.471 110 F HN -0.079 nan 8.300 nan 0.000 0.576 111 P HA -0.127 nan 4.420 nan 0.000 0.222 111 P C 1.495 178.900 177.300 0.175 0.000 1.147 111 P CA 0.976 64.151 63.100 0.126 0.000 0.790 111 P CB 0.328 32.060 31.700 0.052 0.000 0.780 112 A N -1.387 121.574 122.820 0.236 0.000 2.067 112 A HA -0.107 4.223 4.320 0.017 0.000 0.217 112 A C 1.897 179.630 177.584 0.248 0.000 1.156 112 A CA 0.519 52.685 52.037 0.215 0.000 0.683 112 A CB -1.714 17.421 19.000 0.224 0.000 0.808 112 A HN 0.106 nan 8.150 nan 0.000 0.455 113 F N 1.407 121.495 119.950 0.230 0.000 2.154 113 F HA -0.197 4.339 4.527 0.016 0.000 0.301 113 F C 2.442 178.288 175.800 0.077 0.000 1.087 113 F CA 1.761 59.852 58.000 0.151 0.000 1.274 113 F CB -0.259 38.890 39.000 0.249 0.000 1.009 113 F HN 0.212 nan 8.300 nan 0.000 0.485 114 S N 0.216 115.980 115.700 0.107 0.000 2.400 114 S HA -0.163 4.317 4.470 0.017 0.000 0.232 114 S C 1.855 176.428 174.600 -0.045 0.000 1.025 114 S CA 1.108 59.317 58.200 0.016 0.000 0.993 114 S CB -0.395 62.840 63.200 0.057 0.000 0.808 114 S HN 0.213 nan 8.310 nan 0.000 0.478 115 L N 2.051 123.255 121.223 -0.032 0.000 2.056 115 L HA -0.017 4.333 4.340 0.017 0.000 0.207 115 L C 1.755 178.570 176.870 -0.091 0.000 1.078 115 L CA 1.544 56.362 54.840 -0.037 0.000 0.749 115 L CB -1.355 40.701 42.059 -0.005 0.000 0.901 115 L HN 0.239 nan 8.230 nan 0.000 0.433 116 N N -1.237 117.363 118.700 -0.168 0.000 2.120 116 N HA -0.203 4.547 4.740 0.017 0.000 0.188 116 N C 1.843 177.194 175.510 -0.264 0.000 1.024 116 N CA 1.303 54.208 53.050 -0.241 0.000 0.852 116 N CB -0.281 37.980 38.487 -0.376 0.000 1.003 116 N HN 0.282 nan 8.380 nan 0.000 0.424 117 M N 0.541 119.949 119.600 -0.321 0.000 2.067 117 M HA -0.154 4.336 4.480 0.017 0.000 0.260 117 M C 1.558 177.811 176.300 -0.079 0.000 1.069 117 M CA 1.497 56.684 55.300 -0.189 0.000 1.117 117 M CB -0.121 32.444 32.600 -0.058 0.000 1.334 117 M HN 0.006 nan 8.290 nan 0.000 0.407 118 V N 0.976 120.859 119.914 -0.051 0.000 2.324 118 V HA -0.336 3.794 4.120 0.017 0.000 0.250 118 V C 2.144 178.221 176.094 -0.029 0.000 1.060 118 V CA 2.217 64.503 62.300 -0.022 0.000 1.042 118 V CB -1.017 30.800 31.823 -0.011 0.000 0.650 118 V HN 0.503 nan 8.190 nan 0.000 0.450 119 K N -0.361 120.011 120.400 -0.047 0.000 2.074 119 K HA -0.174 4.156 4.320 0.017 0.000 0.209 119 K C 2.134 178.712 176.600 -0.037 0.000 1.048 119 K CA 1.639 57.901 56.287 -0.041 0.000 0.926 119 K CB -0.533 31.936 32.500 -0.052 0.000 0.713 119 K HN 0.371 nan 8.250 nan 0.000 0.444 120 V N 1.059 120.942 119.914 -0.051 0.000 2.407 120 V HA -0.126 4.004 4.120 0.017 0.000 0.245 120 V C 1.963 178.046 176.094 -0.019 0.000 1.041 120 V CA 1.088 63.365 62.300 -0.039 0.000 1.040 120 V CB -0.101 31.689 31.823 -0.055 0.000 0.671 120 V HN 0.300 nan 8.190 nan 0.000 0.455 121 L N 0.470 121.684 121.223 -0.016 0.000 2.043 121 L HA -0.100 4.250 4.340 0.017 0.000 0.212 121 L C 2.400 179.278 176.870 0.012 0.000 1.075 121 L CA 2.174 57.017 54.840 0.005 0.000 0.752 121 L CB -0.915 41.146 42.059 0.003 0.000 0.891 121 L HN 0.449 nan 8.230 nan 0.000 0.432 122 G N -0.807 107.995 108.800 0.004 0.000 2.469 122 G HA2 -0.325 3.645 3.960 0.017 0.000 0.219 122 G HA3 -0.325 3.645 3.960 0.017 0.000 0.219 122 G C 1.107 176.014 174.900 0.011 0.000 1.150 122 G CA 1.076 46.180 45.100 0.007 0.000 0.763 122 G HN 0.411 nan 8.290 nan 0.000 0.561 123 D N 0.094 120.498 120.400 0.006 0.000 2.144 123 D HA -0.100 4.550 4.640 0.017 0.000 0.199 123 D C 2.330 178.640 176.300 0.017 0.000 0.984 123 D CA 0.643 54.648 54.000 0.008 0.000 0.834 123 D CB -0.386 40.414 40.800 0.000 0.000 0.955 123 D HN 0.294 nan 8.370 nan 0.000 0.465 124 L N 0.560 121.797 121.223 0.024 0.000 2.072 124 L HA -0.030 4.320 4.340 0.017 0.000 0.205 124 L C 2.040 178.939 176.870 0.049 0.000 1.079 124 L CA 1.279 56.143 54.840 0.039 0.000 0.752 124 L CB -0.597 41.500 42.059 0.063 0.000 0.906 124 L HN -0.006 nan 8.230 nan 0.000 0.436 125 L N -0.329 120.921 121.223 0.045 0.000 2.083 125 L HA -0.236 4.114 4.340 0.017 0.000 0.209 125 L C 2.630 179.523 176.870 0.039 0.000 1.083 125 L CA 1.771 56.637 54.840 0.043 0.000 0.752 125 L CB -0.772 41.306 42.059 0.032 0.000 0.899 125 L HN 0.352 nan 8.230 nan 0.000 0.433 126 K N 0.983 121.402 120.400 0.032 0.000 2.009 126 K HA -0.233 4.097 4.320 0.017 0.000 0.210 126 K C 2.239 178.861 176.600 0.037 0.000 1.049 126 K CA 1.492 57.797 56.287 0.031 0.000 0.929 126 K CB -0.212 32.302 32.500 0.023 0.000 0.714 126 K HN 0.169 nan 8.250 nan 0.000 0.440 127 L N 1.139 122.384 121.223 0.036 0.000 2.012 127 L HA -0.210 4.140 4.340 0.017 0.000 0.210 127 L C 2.248 179.151 176.870 0.055 0.000 1.073 127 L CA 1.374 56.237 54.840 0.039 0.000 0.748 127 L CB -0.176 41.902 42.059 0.031 0.000 0.891 127 L HN 0.291 nan 8.230 nan 0.000 0.431 128 L N -1.361 119.899 121.223 0.061 0.000 2.141 128 L HA -0.223 4.127 4.340 0.017 0.000 0.209 128 L C 2.385 179.292 176.870 0.062 0.000 1.094 128 L CA 0.471 55.355 54.840 0.074 0.000 0.763 128 L CB -0.458 41.647 42.059 0.077 0.000 0.908 128 L HN 0.270 nan 8.230 nan 0.000 0.437 129 L N -0.475 120.779 121.223 0.051 0.000 2.093 129 L HA -0.135 4.215 4.340 0.017 0.000 0.208 129 L C 2.585 179.488 176.870 0.056 0.000 1.085 129 L CA 1.801 56.668 54.840 0.046 0.000 0.755 129 L CB -1.017 41.069 42.059 0.044 0.000 0.904 129 L HN 0.169 nan 8.230 nan 0.000 0.435 130 T N -0.394 114.195 114.554 0.060 0.000 2.720 130 T HA -0.184 4.176 4.350 0.017 0.000 0.268 130 T C 2.003 176.749 174.700 0.077 0.000 1.037 130 T CA 1.607 63.747 62.100 0.067 0.000 1.144 130 T CB -0.240 68.662 68.868 0.056 0.000 0.864 130 T HN 0.202 nan 8.240 nan 0.000 0.444 131 I N 0.508 121.130 120.570 0.087 0.000 2.163 131 I HA -0.173 4.008 4.170 0.017 0.000 0.243 131 I C 2.262 178.421 176.117 0.070 0.000 1.085 131 I CA 1.388 62.760 61.300 0.120 0.000 1.347 131 I CB -0.405 37.704 38.000 0.181 0.000 1.044 131 I HN 0.228 nan 8.210 nan 0.000 0.408 132 I N 0.595 121.183 120.570 0.031 0.000 2.127 132 I HA -0.361 3.819 4.170 0.017 0.000 0.241 132 I C 2.355 178.430 176.117 -0.071 0.000 1.075 132 I CA 1.887 63.166 61.300 -0.035 0.000 1.334 132 I CB -0.650 37.326 38.000 -0.040 0.000 1.040 132 I HN 0.314 nan 8.210 nan 0.000 0.405 133 N N 1.101 119.801 118.700 0.001 0.000 2.060 133 N HA -0.197 4.553 4.740 0.017 0.000 0.195 133 N C 1.851 177.420 175.510 0.099 0.000 1.028 133 N CA 2.125 55.228 53.050 0.088 0.000 0.861 133 N CB -0.462 38.135 38.487 0.184 0.000 1.029 133 N HN 0.363 nan 8.380 nan 0.000 0.428 134 G N -0.122 108.730 108.800 0.085 0.000 2.422 134 G HA2 -0.147 3.823 3.960 0.017 0.000 0.218 134 G HA3 -0.147 3.823 3.960 0.017 0.000 0.218 134 G C 1.496 176.424 174.900 0.046 0.000 1.146 134 G CA 0.690 45.843 45.100 0.089 0.000 0.769 134 G HN 0.323 nan 8.290 nan 0.000 0.547 135 L N 0.616 121.834 121.223 -0.008 0.000 2.179 135 L HA 0.020 4.370 4.340 0.017 0.000 0.208 135 L C 2.858 179.652 176.870 -0.126 0.000 1.096 135 L CA 0.741 55.544 54.840 -0.062 0.000 0.779 135 L CB -0.148 41.848 42.059 -0.105 0.000 0.922 135 L HN 0.262 nan 8.230 nan 0.000 0.443 136 V N -5.548 114.218 119.914 -0.246 0.000 3.174 136 V HA 0.040 4.170 4.120 0.017 0.000 0.254 136 V C 1.307 177.179 176.094 -0.369 0.000 1.120 136 V CA 0.631 62.689 62.300 -0.403 0.000 1.114 136 V CB -0.391 31.050 31.823 -0.637 0.000 0.756 136 V HN 0.247 nan 8.190 nan 0.000 0.467 137 F N 1.951 121.899 119.950 -0.003 0.000 2.708 137 F HA 0.425 4.962 4.527 0.018 0.000 0.300 137 F C 0.985 176.785 175.800 -0.001 0.000 1.118 137 F CA -1.061 56.938 58.000 -0.002 0.000 1.307 137 F CB 0.412 39.413 39.000 0.002 0.000 0.986 137 F HN 0.127 nan 8.300 nan 0.000 0.522 138 K N -0.291 120.183 120.400 0.123 0.000 2.295 138 K HA 0.150 4.480 4.320 0.017 0.000 0.270 138 K C -0.201 176.439 176.600 0.066 0.000 1.011 138 K CA -0.589 55.746 56.287 0.081 0.000 0.953 138 K CB 1.227 33.752 32.500 0.041 0.000 0.956 138 K HN -0.093 nan 8.250 nan 0.000 0.477 139 D N 1.384 121.815 120.400 0.050 0.000 2.018 139 D HA 0.059 4.709 4.640 0.017 0.000 0.296 139 D C 1.314 177.626 176.300 0.020 0.000 1.100 139 D CA 0.616 54.639 54.000 0.038 0.000 0.986 139 D CB -0.124 40.695 40.800 0.031 0.000 1.127 139 D HN 0.587 nan 8.370 nan 0.000 0.421 140 A N -0.213 122.616 122.820 0.015 0.000 2.206 140 A HA -0.023 4.307 4.320 0.017 0.000 0.211 140 A C 1.780 179.357 177.584 -0.011 0.000 1.158 140 A CA 0.480 52.520 52.037 0.005 0.000 0.761 140 A CB -0.303 18.706 19.000 0.016 0.000 0.801 140 A HN 0.197 nan 8.150 nan 0.000 0.473 141 R N -0.321 120.174 120.500 -0.008 0.000 2.316 141 R HA 0.064 4.414 4.340 0.017 0.000 0.202 141 R C 1.468 177.734 176.300 -0.056 0.000 1.029 141 R CA 0.384 56.470 56.100 -0.023 0.000 1.018 141 R CB -0.837 29.462 30.300 -0.003 0.000 0.888 141 R HN 0.587 nan 8.270 nan 0.000 0.471 142 L N 0.438 121.628 121.223 -0.055 0.000 2.046 142 L HA -0.144 4.206 4.340 0.017 0.000 0.208 142 L C 1.636 178.418 176.870 -0.147 0.000 1.077 142 L CA 1.485 56.279 54.840 -0.077 0.000 0.747 142 L CB -0.093 41.934 42.059 -0.053 0.000 0.896 142 L HN -0.013 nan 8.230 nan 0.000 0.432 143 R N -0.635 119.759 120.500 -0.176 0.000 2.552 143 R HA 0.279 4.629 4.340 0.017 0.000 0.314 143 R C 0.907 176.863 176.300 -0.573 0.000 1.041 143 R CA 0.175 56.079 56.100 -0.327 0.000 1.076 143 R CB 0.539 30.734 30.300 -0.176 0.000 1.290 143 R HN 0.373 nan 8.270 nan 0.000 0.563 144 L N -1.104 119.889 121.223 -0.382 0.000 2.694 144 L HA 0.305 4.655 4.340 0.017 0.000 0.228 144 L C 1.808 178.566 176.870 -0.188 0.000 1.048 144 L CA 0.465 55.159 54.840 -0.243 0.000 0.887 144 L CB -0.019 42.026 42.059 -0.023 0.000 1.265 144 L HN 0.018 nan 8.230 nan 0.000 0.492 145 A N -0.535 122.193 122.820 -0.152 0.000 2.235 145 A HA -0.091 4.239 4.320 0.017 0.000 0.208 145 A C 1.960 179.455 177.584 -0.149 0.000 1.172 145 A CA 0.720 52.701 52.037 -0.094 0.000 0.786 145 A CB -0.312 18.660 19.000 -0.047 0.000 0.804 145 A HN 0.315 nan 8.150 nan 0.000 0.479 146 E N -0.470 119.524 120.200 -0.344 0.000 2.216 146 E HA -0.058 4.303 4.350 0.017 0.000 0.192 146 E C 0.829 177.270 176.600 -0.264 0.000 0.988 146 E CA 0.785 56.965 56.400 -0.367 0.000 0.834 146 E CB -0.060 29.316 29.700 -0.540 0.000 0.772 146 E HN 0.785 nan 8.360 nan 0.000 0.479 147 F N -0.225 119.734 119.950 0.015 0.000 2.698 147 F HA 0.118 4.655 4.527 0.017 0.000 0.295 147 F C 2.153 177.961 175.800 0.013 0.000 1.124 147 F CA -0.282 57.725 58.000 0.013 0.000 1.426 147 F CB 0.072 39.079 39.000 0.011 0.000 1.120 147 F HN -0.090 nan 8.300 nan 0.000 0.583 148 L N -0.187 121.107 121.223 0.118 0.000 2.017 148 L HA -0.081 4.269 4.340 0.017 0.000 0.208 148 L C 0.884 177.791 176.870 0.062 0.000 1.073 148 L CA 0.719 55.605 54.840 0.076 0.000 0.745 148 L CB -0.291 41.793 42.059 0.041 0.000 0.894 148 L HN -0.069 nan 8.230 nan 0.000 0.432 149 V N 0.000 119.941 119.914 0.046 0.000 2.409 149 V HA 0.000 4.130 4.120 0.017 0.000 0.244 149 V CA 0.000 62.325 62.300 0.042 0.000 1.235 149 V CB 0.000 31.841 31.823 0.030 0.000 1.184 149 V HN 0.000 nan 8.190 nan 0.000 0.556