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 2j4x_1_A DATA FIRST_RESID 0 DATA SEQUENCE KDAVLVNSEL KNIYMKDVIN KTNMKITKKI GTQLIFNXXX XXXXXXXXXX DATA SEQUENCE XKVISSNVSP AQERRFKEEE EVDIYALIKS YSVICKEQYN YVDGGLIKTS DATA SEQUENCE DREKLDSTIY MNIFGEQIPL KEQSKYKITF QNKFVTFQEI DVRLRKSLMS DATA SEQUENCE DNRIKLYEHN SICKKGYWGI HYKDNTTKFT DLFTHPNYTD NETIDMSKVS DATA SEQUENCE HFDVYLNEEF S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.639 176.600 0.065 0.000 0.988 0 K CA 0.000 56.303 56.287 0.027 0.000 0.838 0 K CB 0.000 32.502 32.500 0.004 0.000 1.064 1 D N 1.258 121.723 120.400 0.109 0.000 2.488 1 D HA 0.210 4.826 4.640 -0.039 0.000 0.238 1 D C -0.044 176.328 176.300 0.121 0.000 1.138 1 D CA 0.526 54.593 54.000 0.112 0.000 0.873 1 D CB 1.089 41.975 40.800 0.142 0.000 1.183 1 D HN 0.690 nan 8.370 nan 0.000 0.458 2 A N 2.385 125.263 122.820 0.096 0.000 2.425 2 A HA 0.289 4.586 4.320 -0.039 0.000 0.249 2 A C 0.219 177.883 177.584 0.133 0.000 1.084 2 A CA -0.529 51.566 52.037 0.097 0.000 0.781 2 A CB 0.461 19.503 19.000 0.069 0.000 1.019 2 A HN 0.385 nan 8.150 nan 0.000 0.490 3 V N 3.300 123.301 119.914 0.144 0.000 2.686 3 V HA 0.264 4.361 4.120 -0.039 0.000 0.295 3 V C 0.484 176.683 176.094 0.175 0.000 1.055 3 V CA 0.210 62.626 62.300 0.194 0.000 1.050 3 V CB 0.672 32.602 31.823 0.179 0.000 0.984 3 V HN 0.717 nan 8.190 nan 0.000 0.482 4 L N 4.069 125.423 121.223 0.219 0.000 2.271 4 L HA 0.725 5.041 4.340 -0.039 0.000 0.265 4 L C -0.206 176.807 176.870 0.238 0.000 1.013 4 L CA -1.065 53.876 54.840 0.168 0.000 0.820 4 L CB 1.946 44.069 42.059 0.107 0.000 1.352 4 L HN 0.555 nan 8.230 nan 0.000 0.443 5 V N -2.258 117.759 119.914 0.171 0.000 2.837 5 V HA 0.373 4.470 4.120 -0.039 0.000 0.310 5 V C 0.842 177.048 176.094 0.187 0.000 1.059 5 V CA -0.728 61.696 62.300 0.206 0.000 1.004 5 V CB 1.165 33.074 31.823 0.143 0.000 1.045 5 V HN 0.720 nan 8.190 nan 0.000 0.465 6 N N 1.464 120.328 118.700 0.275 0.000 2.060 6 N HA -0.227 4.490 4.740 -0.039 0.000 0.195 6 N C 2.070 177.658 175.510 0.129 0.000 1.028 6 N CA 2.070 55.275 53.050 0.259 0.000 0.861 6 N CB -0.576 38.104 38.487 0.322 0.000 1.029 6 N HN 0.921 nan 8.380 nan 0.000 0.428 7 S N 0.662 116.440 115.700 0.129 0.000 2.368 7 S HA -0.267 4.180 4.470 -0.039 0.000 0.226 7 S C 2.104 176.725 174.600 0.035 0.000 1.044 7 S CA 2.434 60.686 58.200 0.087 0.000 1.062 7 S CB -0.336 62.916 63.200 0.087 0.000 0.931 7 S HN 0.580 nan 8.310 nan 0.000 0.440 8 E N 0.783 120.992 120.200 0.016 0.000 2.072 8 E HA 0.091 4.418 4.350 -0.039 0.000 0.190 8 E C 2.125 178.672 176.600 -0.088 0.000 0.982 8 E CA 1.222 57.613 56.400 -0.015 0.000 0.803 8 E CB -1.003 28.702 29.700 0.009 0.000 0.755 8 E HN 0.691 nan 8.360 nan 0.000 0.453 9 L N -0.131 120.969 121.223 -0.205 0.000 2.046 9 L HA -0.122 4.195 4.340 -0.039 0.000 0.208 9 L C 2.875 179.517 176.870 -0.380 0.000 1.077 9 L CA 1.987 56.524 54.840 -0.506 0.000 0.747 9 L CB -0.153 41.120 42.059 -1.311 0.000 0.896 9 L HN 0.308 nan 8.230 nan 0.000 0.432 10 K N 0.404 120.705 120.400 -0.164 0.000 2.057 10 K HA -0.243 4.053 4.320 -0.039 0.000 0.207 10 K C 1.943 178.576 176.600 0.054 0.000 1.049 10 K CA 1.892 58.234 56.287 0.092 0.000 0.931 10 K CB -0.070 32.520 32.500 0.150 0.000 0.714 10 K HN 0.157 nan 8.250 nan 0.000 0.440 11 N N 0.597 119.300 118.700 0.005 0.000 2.120 11 N HA -0.107 4.609 4.740 -0.039 0.000 0.188 11 N C 1.647 177.138 175.510 -0.032 0.000 1.024 11 N CA 1.379 54.431 53.050 0.002 0.000 0.852 11 N CB -0.003 38.485 38.487 0.001 0.000 1.003 11 N HN 0.226 nan 8.380 nan 0.000 0.424 12 I N -0.932 119.574 120.570 -0.106 0.000 2.163 12 I HA -0.247 3.899 4.170 -0.039 0.000 0.240 12 I C 1.049 176.960 176.117 -0.343 0.000 1.081 12 I CA 1.105 62.253 61.300 -0.253 0.000 1.353 12 I CB -0.299 37.438 38.000 -0.438 0.000 1.054 12 I HN 0.185 nan 8.210 nan 0.000 0.407 13 Y N 0.683 120.951 120.300 -0.053 0.000 2.490 13 Y HA 0.025 4.611 4.550 0.061 0.000 0.281 13 Y C 2.206 178.118 175.900 0.020 0.000 1.174 13 Y CA 0.231 58.325 58.100 -0.010 0.000 1.295 13 Y CB -0.490 37.982 38.460 0.021 0.000 1.062 13 Y HN 0.261 nan 8.280 nan 0.000 0.522 14 M N -1.473 118.196 119.600 0.116 0.000 2.514 14 M HA 0.147 4.603 4.480 -0.039 0.000 0.258 14 M C 0.474 176.811 176.300 0.062 0.000 1.119 14 M CA 0.616 55.971 55.300 0.091 0.000 1.111 14 M CB -0.092 32.554 32.600 0.078 0.000 1.390 14 M HN -0.231 nan 8.290 nan 0.000 0.475 15 K N 2.504 122.932 120.400 0.047 0.000 2.286 15 K HA 0.068 4.364 4.320 -0.039 0.000 0.256 15 K C -0.357 176.270 176.600 0.045 0.000 0.999 15 K CA -0.205 56.117 56.287 0.058 0.000 0.908 15 K CB 0.309 32.838 32.500 0.048 0.000 0.981 15 K HN 0.180 nan 8.250 nan 0.000 0.500 16 D N 0.424 120.862 120.400 0.063 0.000 2.398 16 D HA 0.201 4.818 4.640 -0.039 0.000 0.247 16 D C -0.107 176.165 176.300 -0.047 0.000 1.227 16 D CA -0.304 53.709 54.000 0.021 0.000 0.980 16 D CB 0.876 41.709 40.800 0.055 0.000 1.106 16 D HN 0.253 nan 8.370 nan 0.000 0.493 17 V N -2.532 117.313 119.914 -0.115 0.000 3.046 17 V HA 0.569 4.666 4.120 -0.039 0.000 0.316 17 V C -0.558 175.365 176.094 -0.284 0.000 1.104 17 V CA -0.960 61.198 62.300 -0.236 0.000 1.006 17 V CB 2.046 33.641 31.823 -0.379 0.000 1.058 17 V HN 0.280 nan 8.190 nan 0.000 0.440 18 I N 2.990 123.349 120.570 -0.352 0.000 2.359 18 I HA 0.519 4.666 4.170 -0.039 0.000 0.294 18 I C -0.513 175.335 176.117 -0.449 0.000 0.987 18 I CA 0.092 61.202 61.300 -0.318 0.000 1.225 18 I CB 1.207 39.041 38.000 -0.277 0.000 1.366 18 I HN 0.975 nan 8.210 nan 0.000 0.466 19 N N 6.465 124.958 118.700 -0.345 0.000 2.707 19 N HA 0.310 5.027 4.740 -0.039 0.000 0.249 19 N C -1.355 174.071 175.510 -0.141 0.000 1.299 19 N CA -0.385 52.490 53.050 -0.293 0.000 0.769 19 N CB 0.834 39.149 38.487 -0.286 0.000 1.236 19 N HN 0.482 nan 8.380 nan 0.000 0.524 20 K N 0.172 120.488 120.400 -0.141 0.000 2.395 20 K HA 0.630 4.926 4.320 -0.039 0.000 0.247 20 K C -0.505 176.044 176.600 -0.086 0.000 0.973 20 K CA -0.941 55.277 56.287 -0.114 0.000 0.828 20 K CB 1.856 34.262 32.500 -0.157 0.000 1.272 20 K HN 0.428 nan 8.250 nan 0.000 0.439 21 T N -1.913 112.609 114.554 -0.054 0.000 2.930 21 T HA 0.313 4.640 4.350 -0.039 0.000 0.290 21 T C -0.008 174.678 174.700 -0.024 0.000 1.052 21 T CA -0.845 61.239 62.100 -0.026 0.000 1.017 21 T CB 0.761 69.633 68.868 0.006 0.000 1.137 21 T HN 0.685 nan 8.240 nan 0.000 0.511 22 N N 1.059 119.760 118.700 0.002 0.000 2.705 22 N HA -0.112 4.604 4.740 -0.039 0.000 0.255 22 N C -0.764 174.756 175.510 0.017 0.000 1.008 22 N CA 0.466 53.528 53.050 0.020 0.000 0.742 22 N CB -0.838 37.661 38.487 0.020 0.000 0.906 22 N HN 0.626 nan 8.380 nan 0.000 0.541 23 M N 0.677 120.281 119.600 0.006 0.000 2.101 23 M HA 0.202 4.658 4.480 -0.039 0.000 0.340 23 M C 0.629 177.061 176.300 0.219 0.000 1.057 23 M CA -0.395 54.928 55.300 0.038 0.000 0.984 23 M CB 1.427 33.914 32.600 -0.189 0.000 1.560 23 M HN 0.003 nan 8.290 nan 0.000 0.435 24 K N 3.670 124.192 120.400 0.203 0.000 2.339 24 K HA 0.387 4.684 4.320 -0.039 0.000 0.286 24 K C -0.503 176.196 176.600 0.166 0.000 1.050 24 K CA -0.297 56.093 56.287 0.172 0.000 0.956 24 K CB 0.546 33.097 32.500 0.086 0.000 0.990 24 K HN 0.642 nan 8.250 nan 0.000 0.475 25 I N 5.632 126.221 120.570 0.031 0.000 2.578 25 I HA -0.096 4.051 4.170 -0.039 0.000 0.286 25 I C 1.635 177.626 176.117 -0.210 0.000 1.126 25 I CA -0.044 61.040 61.300 -0.360 0.000 1.380 25 I CB 0.654 38.461 38.000 -0.323 0.000 1.408 25 I HN 0.890 nan 8.210 nan 0.000 0.532 26 T N 2.581 116.998 114.554 -0.228 0.000 2.755 26 T HA 0.083 4.410 4.350 -0.039 0.000 0.251 26 T C 0.942 175.571 174.700 -0.118 0.000 1.044 26 T CA 0.743 62.771 62.100 -0.120 0.000 1.154 26 T CB -0.043 68.775 68.868 -0.082 0.000 0.866 26 T HN 0.554 nan 8.240 nan 0.000 0.416 27 K N 0.548 120.860 120.400 -0.147 0.000 2.258 27 K HA 0.795 5.092 4.320 -0.039 0.000 0.236 27 K C -0.633 175.883 176.600 -0.140 0.000 1.008 27 K CA -1.127 55.098 56.287 -0.102 0.000 0.869 27 K CB 1.142 33.606 32.500 -0.061 0.000 1.171 27 K HN 0.573 nan 8.250 nan 0.000 0.447 28 K N 1.077 121.426 120.400 -0.086 0.000 2.619 28 K HA 0.519 4.816 4.320 -0.039 0.000 0.251 28 K C -1.845 174.735 176.600 -0.032 0.000 0.987 28 K CA -0.448 55.792 56.287 -0.079 0.000 0.844 28 K CB 0.938 33.401 32.500 -0.063 0.000 1.237 28 K HN 0.742 nan 8.250 nan 0.000 0.447 29 I N 3.401 123.961 120.570 -0.017 0.000 2.548 29 I HA 0.541 4.688 4.170 -0.039 0.000 0.287 29 I C 0.327 176.455 176.117 0.019 0.000 1.103 29 I CA 0.405 61.709 61.300 0.006 0.000 1.049 29 I CB 1.464 39.474 38.000 0.017 0.000 1.232 29 I HN 0.892 nan 8.210 nan 0.000 0.429 30 G N 5.443 114.255 108.800 0.019 0.000 3.274 30 G HA2 -0.333 3.604 3.960 -0.039 0.000 0.313 30 G HA3 -0.333 3.604 3.960 -0.039 0.000 0.313 30 G C 0.612 175.530 174.900 0.030 0.000 1.295 30 G CA 0.794 45.908 45.100 0.024 0.000 1.004 30 G HN 0.750 nan 8.290 nan 0.000 0.614 31 T N 1.522 116.098 114.554 0.037 0.000 3.087 31 T HA 0.309 4.636 4.350 -0.039 0.000 0.283 31 T C -0.050 174.680 174.700 0.051 0.000 0.956 31 T CA 0.598 62.726 62.100 0.046 0.000 0.894 31 T CB 0.088 68.984 68.868 0.046 0.000 1.160 31 T HN 0.500 nan 8.240 nan 0.000 0.532 32 Q N 1.597 121.423 119.800 0.044 0.000 2.257 32 Q HA 0.490 4.806 4.340 -0.039 0.000 0.255 32 Q C -0.739 175.251 176.000 -0.017 0.000 0.920 32 Q CA -0.183 55.647 55.803 0.044 0.000 0.927 32 Q CB 1.952 30.737 28.738 0.079 0.000 1.229 32 Q HN 0.413 nan 8.270 nan 0.000 0.433 33 L N 3.866 125.053 121.223 -0.060 0.000 2.280 33 L HA 0.520 4.837 4.340 -0.039 0.000 0.287 33 L C -0.005 176.626 176.870 -0.399 0.000 1.023 33 L CA -0.472 54.224 54.840 -0.239 0.000 0.819 33 L CB 0.799 42.701 42.059 -0.262 0.000 1.212 33 L HN 0.430 nan 8.230 nan 0.000 0.420 34 I N 2.606 122.902 120.570 -0.457 0.000 2.488 34 I HA 0.449 4.595 4.170 -0.039 0.000 0.299 34 I C -0.600 175.114 176.117 -0.673 0.000 0.984 34 I CA -0.324 60.740 61.300 -0.392 0.000 1.250 34 I CB 1.333 39.225 38.000 -0.180 0.000 1.389 34 I HN 0.345 nan 8.210 nan 0.000 0.488 35 F N 2.850 122.713 119.950 -0.144 0.000 2.603 35 F HA 0.413 4.916 4.527 -0.039 0.000 0.317 35 F C 0.068 175.773 175.800 -0.157 0.000 1.066 35 F CA -0.819 57.103 58.000 -0.131 0.000 0.941 35 F CB 1.584 40.505 39.000 -0.131 0.000 1.291 35 F HN 0.422 nan 8.300 nan 0.000 0.472 52 V N 3.235 122.943 119.914 -0.344 0.000 2.483 52 V HA 0.517 4.614 4.120 -0.039 0.000 0.295 52 V C -0.138 175.672 176.094 -0.474 0.000 1.035 52 V CA -0.755 61.234 62.300 -0.519 0.000 0.896 52 V CB 1.388 32.537 31.823 -1.124 0.000 0.986 52 V HN 0.577 nan 8.190 nan 0.000 0.447 53 I N 3.265 123.677 120.570 -0.262 0.000 2.362 53 I HA 0.390 4.536 4.170 -0.039 0.000 0.289 53 I C 0.096 176.192 176.117 -0.035 0.000 0.994 53 I CA -0.010 61.188 61.300 -0.170 0.000 1.158 53 I CB 1.803 39.732 38.000 -0.119 0.000 1.315 53 I HN 0.601 nan 8.210 nan 0.000 0.451 54 S N 4.581 120.197 115.700 -0.141 0.000 2.438 54 S HA 0.387 4.834 4.470 -0.039 0.000 0.316 54 S C -0.459 174.192 174.600 0.085 0.000 1.084 54 S CA -0.391 57.804 58.200 -0.009 0.000 1.107 54 S CB 1.129 64.324 63.200 -0.009 0.000 0.981 54 S HN 0.576 nan 8.310 nan 0.000 0.466 55 S N 4.398 120.187 115.700 0.149 0.000 2.448 55 S HA 0.359 4.806 4.470 -0.039 0.000 0.320 55 S C -0.399 174.264 174.600 0.105 0.000 1.071 55 S CA -0.790 57.489 58.200 0.132 0.000 1.113 55 S CB -0.003 63.307 63.200 0.183 0.000 0.972 55 S HN 0.837 nan 8.310 nan 0.000 0.465 56 N N 4.157 122.924 118.700 0.112 0.000 2.458 56 N HA 0.410 5.126 4.740 -0.039 0.000 0.270 56 N C -0.728 174.840 175.510 0.096 0.000 1.102 56 N CA -0.101 53.008 53.050 0.099 0.000 0.967 56 N CB 0.754 39.300 38.487 0.098 0.000 1.078 56 N HN 0.325 nan 8.380 nan 0.000 0.471 57 V N 1.080 121.048 119.914 0.089 0.000 3.141 57 V HA 0.544 4.641 4.120 -0.039 0.000 0.312 57 V C 0.119 176.273 176.094 0.101 0.000 1.157 57 V CA -1.170 61.194 62.300 0.108 0.000 1.041 57 V CB 1.419 33.315 31.823 0.122 0.000 1.071 57 V HN 0.797 nan 8.190 nan 0.000 0.441 58 S N 0.999 116.765 115.700 0.110 0.000 2.585 58 S HA 0.262 4.709 4.470 -0.039 0.000 0.273 58 S C -1.794 172.856 174.600 0.083 0.000 1.339 58 S CA -0.612 57.641 58.200 0.087 0.000 1.028 58 S CB 0.916 64.167 63.200 0.085 0.000 0.906 58 S HN 0.586 nan 8.310 nan 0.000 0.528 59 P HA -0.147 nan 4.420 nan 0.000 0.217 59 P C 1.577 178.911 177.300 0.057 0.000 1.151 59 P CA 2.083 65.215 63.100 0.053 0.000 0.849 59 P CB -0.210 31.513 31.700 0.037 0.000 0.787 60 A N -0.601 122.252 122.820 0.056 0.000 1.877 60 A HA -0.240 4.056 4.320 -0.039 0.000 0.216 60 A C 2.283 179.907 177.584 0.067 0.000 1.186 60 A CA 1.495 53.561 52.037 0.048 0.000 0.620 60 A CB -1.296 17.729 19.000 0.042 0.000 0.822 60 A HN 0.098 nan 8.150 nan 0.000 0.443 61 Q N -0.862 119.005 119.800 0.112 0.000 2.124 61 Q HA -0.148 4.169 4.340 -0.039 0.000 0.202 61 Q C 2.315 178.472 176.000 0.261 0.000 0.977 61 Q CA 2.029 57.946 55.803 0.190 0.000 0.850 61 Q CB -0.812 28.084 28.738 0.263 0.000 0.901 61 Q HN 0.869 nan 8.270 nan 0.000 0.429 62 E N 1.534 121.851 120.200 0.195 0.000 2.085 62 E HA -0.228 4.099 4.350 -0.039 0.000 0.194 62 E C 1.939 178.625 176.600 0.144 0.000 0.994 62 E CA 1.535 58.047 56.400 0.186 0.000 0.801 62 E CB -0.586 29.178 29.700 0.106 0.000 0.743 62 E HN 0.419 nan 8.360 nan 0.000 0.453 63 R N -0.648 119.898 120.500 0.077 0.000 2.091 63 R HA -0.140 4.177 4.340 -0.039 0.000 0.238 63 R C 2.770 179.061 176.300 -0.015 0.000 1.136 63 R CA 1.691 57.808 56.100 0.028 0.000 0.959 63 R CB -0.326 29.980 30.300 0.009 0.000 0.856 63 R HN 0.501 nan 8.270 nan 0.000 0.437 64 R N 0.262 120.717 120.500 -0.076 0.000 2.241 64 R HA -0.057 4.260 4.340 -0.039 0.000 0.224 64 R C -0.433 175.612 176.300 -0.426 0.000 1.101 64 R CA 0.857 56.798 56.100 -0.264 0.000 0.995 64 R CB 0.083 30.159 30.300 -0.374 0.000 0.870 64 R HN -0.048 nan 8.270 nan 0.000 0.463 65 F N 1.688 121.649 119.950 0.018 0.000 2.436 65 F HA 0.417 4.925 4.527 -0.031 0.000 0.340 65 F C -0.170 175.629 175.800 -0.001 0.000 1.113 65 F CA -0.817 57.194 58.000 0.019 0.000 1.022 65 F CB 1.516 40.536 39.000 0.034 0.000 1.128 65 F HN -0.237 nan 8.300 nan 0.000 0.466 66 K N 2.464 122.963 120.400 0.164 0.000 2.267 66 K HA 0.394 4.691 4.320 -0.039 0.000 0.246 66 K C -0.255 176.386 176.600 0.069 0.000 0.954 66 K CA -0.882 55.455 56.287 0.083 0.000 0.824 66 K CB 1.455 33.980 32.500 0.042 0.000 1.167 66 K HN 0.619 nan 8.250 nan 0.000 0.431 67 E N 1.580 121.793 120.200 0.022 0.000 2.425 67 E HA -0.067 4.260 4.350 -0.039 0.000 0.258 67 E C -0.097 176.509 176.600 0.011 0.000 1.151 67 E CA 0.076 56.470 56.400 -0.010 0.000 0.958 67 E CB 0.258 29.943 29.700 -0.025 0.000 0.968 67 E HN 0.436 nan 8.360 nan 0.000 0.451 68 E N -0.686 119.515 120.200 0.002 0.000 3.870 68 E HA -0.261 4.066 4.350 -0.039 0.000 0.329 68 E C -0.104 176.525 176.600 0.049 0.000 0.702 68 E CA 1.537 57.950 56.400 0.021 0.000 1.174 68 E CB -1.470 28.240 29.700 0.017 0.000 1.619 68 E HN 0.711 nan 8.360 nan 0.000 0.441 69 E N 1.463 121.705 120.200 0.070 0.000 2.344 69 E HA 0.132 4.458 4.350 -0.039 0.000 0.270 69 E C -0.254 176.433 176.600 0.146 0.000 1.021 69 E CA -0.016 56.450 56.400 0.111 0.000 0.887 69 E CB 0.576 30.370 29.700 0.156 0.000 0.997 69 E HN 0.027 nan 8.360 nan 0.000 0.429 70 E N 2.638 122.919 120.200 0.135 0.000 2.313 70 E HA 0.256 4.582 4.350 -0.039 0.000 0.276 70 E C -0.910 175.796 176.600 0.176 0.000 1.031 70 E CA -0.471 56.014 56.400 0.142 0.000 0.857 70 E CB 1.809 31.566 29.700 0.095 0.000 1.040 70 E HN 0.226 nan 8.360 nan 0.000 0.408 71 V N 3.127 123.146 119.914 0.175 0.000 2.789 71 V HA 0.168 4.265 4.120 -0.039 0.000 0.311 71 V C -0.731 175.361 176.094 -0.004 0.000 1.073 71 V CA -0.990 61.391 62.300 0.135 0.000 0.921 71 V CB 2.373 34.301 31.823 0.175 0.000 1.009 71 V HN 0.598 nan 8.190 nan 0.000 0.426 72 D N 3.480 123.886 120.400 0.012 0.000 2.177 72 D HA 0.624 5.241 4.640 -0.039 0.000 0.247 72 D C -0.506 175.750 176.300 -0.074 0.000 1.063 72 D CA 0.111 54.097 54.000 -0.023 0.000 0.867 72 D CB 1.768 42.595 40.800 0.046 0.000 1.168 72 D HN 0.332 nan 8.370 nan 0.000 0.445 73 I N 1.920 122.408 120.570 -0.137 0.000 2.465 73 I HA 0.314 4.461 4.170 -0.039 0.000 0.291 73 I C -1.169 174.900 176.117 -0.080 0.000 1.014 73 I CA -1.031 60.167 61.300 -0.170 0.000 1.093 73 I CB 1.773 39.546 38.000 -0.378 0.000 1.267 73 I HN 0.253 nan 8.210 nan 0.000 0.431 74 Y N 5.918 126.156 120.300 -0.104 0.000 2.400 74 Y HA 0.734 5.263 4.550 -0.035 0.000 0.335 74 Y C -0.830 175.009 175.900 -0.101 0.000 1.066 74 Y CA -0.400 57.650 58.100 -0.084 0.000 1.285 74 Y CB 1.247 39.681 38.460 -0.043 0.000 1.103 74 Y HN 0.669 nan 8.280 nan 0.000 0.490 75 A N 4.684 127.371 122.820 -0.222 0.000 2.549 75 A HA 0.617 4.914 4.320 -0.039 0.000 0.297 75 A C -2.235 175.248 177.584 -0.169 0.000 1.061 75 A CA -0.789 51.179 52.037 -0.115 0.000 0.690 75 A CB 1.425 20.377 19.000 -0.080 0.000 1.287 75 A HN 0.686 nan 8.150 nan 0.000 0.402 76 L N 2.088 123.257 121.223 -0.090 0.000 2.380 76 L HA 0.469 4.786 4.340 -0.039 0.000 0.273 76 L C -0.225 176.604 176.870 -0.069 0.000 1.138 76 L CA 0.117 54.914 54.840 -0.071 0.000 0.832 76 L CB 0.190 42.235 42.059 -0.023 0.000 1.124 76 L HN 0.541 nan 8.230 nan 0.000 0.454 77 I N 5.561 126.067 120.570 -0.107 0.000 2.416 77 I HA 0.079 4.225 4.170 -0.039 0.000 0.288 77 I C 0.897 176.962 176.117 -0.087 0.000 1.051 77 I CA -0.091 61.113 61.300 -0.161 0.000 1.375 77 I CB 0.741 38.539 38.000 -0.336 0.000 1.407 77 I HN 0.747 nan 8.210 nan 0.000 0.516 78 K N 3.387 123.765 120.400 -0.037 0.000 2.166 78 K HA 0.078 4.375 4.320 -0.039 0.000 0.201 78 K C 0.178 176.792 176.600 0.024 0.000 1.052 78 K CA 0.564 56.860 56.287 0.014 0.000 0.969 78 K CB 0.226 32.751 32.500 0.041 0.000 0.761 78 K HN 0.804 nan 8.250 nan 0.000 0.459 79 S N -1.357 114.355 115.700 0.020 0.000 2.615 79 S HA 0.457 4.904 4.470 -0.039 0.000 0.268 79 S C -1.632 173.049 174.600 0.135 0.000 1.146 79 S CA -1.186 57.086 58.200 0.120 0.000 0.818 79 S CB 0.663 63.915 63.200 0.087 0.000 1.111 79 S HN 0.029 nan 8.310 nan 0.000 0.465 80 Y N 0.504 120.937 120.300 0.222 0.000 2.602 80 Y HA 0.842 5.384 4.550 -0.012 0.000 0.342 80 Y C 0.105 176.157 175.900 0.252 0.000 1.029 80 Y CA -0.429 57.814 58.100 0.239 0.000 1.080 80 Y CB 2.459 40.991 38.460 0.120 0.000 1.284 80 Y HN 1.138 nan 8.280 nan 0.000 0.485 81 S N -0.496 115.470 115.700 0.444 0.000 2.584 81 S HA 0.560 5.007 4.470 -0.039 0.000 0.280 81 S C -1.775 172.956 174.600 0.218 0.000 1.162 81 S CA -0.911 57.458 58.200 0.282 0.000 0.951 81 S CB 0.480 63.840 63.200 0.266 0.000 1.108 81 S HN 0.401 nan 8.310 nan 0.000 0.464 82 V N 3.714 123.708 119.914 0.134 0.000 2.546 82 V HA 0.545 4.642 4.120 -0.039 0.000 0.284 82 V C -0.197 175.925 176.094 0.047 0.000 1.050 82 V CA -0.365 62.001 62.300 0.111 0.000 0.981 82 V CB 0.975 32.846 31.823 0.078 0.000 0.990 82 V HN 0.897 nan 8.190 nan 0.000 0.474 83 I N 3.133 123.732 120.570 0.049 0.000 2.497 83 I HA 0.320 4.466 4.170 -0.039 0.000 0.284 83 I C -0.057 176.085 176.117 0.041 0.000 1.060 83 I CA -0.461 60.828 61.300 -0.017 0.000 1.071 83 I CB 1.656 39.541 38.000 -0.192 0.000 1.216 83 I HN 0.744 nan 8.210 nan 0.000 0.442 84 C N 6.422 125.737 119.300 0.025 0.000 4.056 84 C HA -0.152 4.284 4.460 -0.039 0.000 0.302 84 C C 1.425 176.443 174.990 0.047 0.000 1.356 84 C CA 0.379 59.417 59.018 0.033 0.000 2.074 84 C CB -2.142 25.620 27.740 0.036 0.000 1.328 84 C HN 0.993 nan 8.230 nan 0.000 0.684 85 K N -1.292 119.135 120.400 0.045 0.000 3.193 85 K HA -0.193 4.103 4.320 -0.039 0.000 0.294 85 K C 0.018 176.656 176.600 0.064 0.000 1.185 85 K CA 1.527 57.842 56.287 0.046 0.000 0.866 85 K CB -0.678 31.841 32.500 0.032 0.000 1.227 85 K HN 0.878 nan 8.250 nan 0.000 0.467 86 E N 0.873 121.133 120.200 0.099 0.000 2.176 86 E HA 0.176 4.503 4.350 -0.039 0.000 0.267 86 E C -0.353 176.371 176.600 0.207 0.000 0.893 86 E CA -0.373 56.105 56.400 0.129 0.000 0.761 86 E CB 1.583 31.373 29.700 0.149 0.000 1.133 86 E HN 0.138 nan 8.360 nan 0.000 0.409 87 Q N 3.360 123.255 119.800 0.157 0.000 2.286 87 Q HA 0.154 4.471 4.340 -0.039 0.000 0.257 87 Q C -1.330 174.788 176.000 0.195 0.000 0.941 87 Q CA -0.301 55.623 55.803 0.202 0.000 0.912 87 Q CB 0.566 29.393 28.738 0.147 0.000 1.192 87 Q HN 0.405 nan 8.270 nan 0.000 0.410 88 Y N 2.501 122.795 120.300 -0.010 0.000 2.361 88 Y HA 0.328 4.850 4.550 -0.046 0.000 0.332 88 Y C -0.198 175.536 175.900 -0.277 0.000 1.101 88 Y CA -0.744 57.233 58.100 -0.205 0.000 1.137 88 Y CB 1.634 39.913 38.460 -0.302 0.000 1.207 88 Y HN 0.599 nan 8.280 nan 0.000 0.463 89 N N 3.285 121.763 118.700 -0.370 0.000 2.442 89 N HA 0.258 4.975 4.740 -0.039 0.000 0.274 89 N C -1.797 173.441 175.510 -0.453 0.000 1.002 89 N CA -0.662 52.155 53.050 -0.388 0.000 0.910 89 N CB 1.311 39.609 38.487 -0.316 0.000 1.244 89 N HN 0.444 nan 8.380 nan 0.000 0.492 90 Y N 1.085 121.307 120.300 -0.131 0.000 2.323 90 Y HA 0.475 4.985 4.550 -0.066 0.000 0.331 90 Y C 0.699 176.549 175.900 -0.084 0.000 1.092 90 Y CA -0.754 57.312 58.100 -0.056 0.000 1.150 90 Y CB 1.202 39.654 38.460 -0.013 0.000 1.200 90 Y HN 0.188 nan 8.280 nan 0.000 0.472 91 V N -1.181 118.789 119.914 0.093 0.000 3.206 91 V HA 0.647 4.744 4.120 -0.039 0.000 0.305 91 V C -1.581 174.572 176.094 0.098 0.000 1.257 91 V CA -1.026 61.306 62.300 0.054 0.000 1.057 91 V CB 2.524 34.332 31.823 -0.025 0.000 1.075 91 V HN 0.536 nan 8.190 nan 0.000 0.443 92 D N 1.100 121.574 120.400 0.123 0.000 2.217 92 D HA 0.669 5.286 4.640 -0.039 0.000 0.243 92 D C 0.800 177.194 176.300 0.157 0.000 1.054 92 D CA 1.252 55.347 54.000 0.159 0.000 0.838 92 D CB 1.404 42.344 40.800 0.232 0.000 1.162 92 D HN 1.405 nan 8.370 nan 0.000 0.472 93 G N 2.305 111.186 108.800 0.136 0.000 2.627 93 G HA2 -0.099 3.838 3.960 -0.039 0.000 0.312 93 G HA3 -0.099 3.838 3.960 -0.039 0.000 0.312 93 G C 0.941 175.878 174.900 0.061 0.000 1.299 93 G CA 0.932 46.103 45.100 0.119 0.000 0.989 93 G HN 1.556 nan 8.290 nan 0.000 0.547 94 G N -2.296 106.551 108.800 0.078 0.000 2.159 94 G HA2 -0.090 3.847 3.960 -0.039 0.000 0.256 94 G HA3 -0.090 3.847 3.960 -0.039 0.000 0.256 94 G C 0.331 175.252 174.900 0.035 0.000 0.977 94 G CA 0.918 46.051 45.100 0.055 0.000 0.652 94 G HN 1.438 nan 8.290 nan 0.000 0.531 95 L N 0.489 121.729 121.223 0.028 0.000 2.289 95 L HA 0.760 5.077 4.340 -0.039 0.000 0.285 95 L C 0.442 177.421 176.870 0.181 0.000 1.049 95 L CA -0.795 54.042 54.840 -0.006 0.000 0.804 95 L CB 1.426 43.297 42.059 -0.313 0.000 1.195 95 L HN 0.026 nan 8.230 nan 0.000 0.428 96 I N 2.618 123.299 120.570 0.185 0.000 2.534 96 I HA 0.253 4.400 4.170 -0.039 0.000 0.288 96 I C -0.246 176.015 176.117 0.240 0.000 1.077 96 I CA -0.814 60.627 61.300 0.235 0.000 1.051 96 I CB 2.434 40.539 38.000 0.175 0.000 1.234 96 I HN 0.580 nan 8.210 nan 0.000 0.425 97 K N 3.184 123.754 120.400 0.283 0.000 2.489 97 K HA 0.040 4.337 4.320 -0.039 0.000 0.278 97 K C 0.996 177.680 176.600 0.141 0.000 1.000 97 K CA 0.181 56.608 56.287 0.234 0.000 1.012 97 K CB 0.674 33.264 32.500 0.149 0.000 0.903 97 K HN 0.591 nan 8.250 nan 0.000 0.485 98 T N 1.742 116.371 114.554 0.125 0.000 2.897 98 T HA -0.176 4.151 4.350 -0.039 0.000 0.271 98 T C 1.997 176.743 174.700 0.077 0.000 1.084 98 T CA 1.877 64.031 62.100 0.091 0.000 1.123 98 T CB -0.089 68.825 68.868 0.077 0.000 0.865 98 T HN 0.811 nan 8.240 nan 0.000 0.496 99 S N 0.700 116.442 115.700 0.071 0.000 2.527 99 S HA 0.028 4.475 4.470 -0.039 0.000 0.222 99 S C 1.583 176.209 174.600 0.044 0.000 0.985 99 S CA 0.431 58.661 58.200 0.051 0.000 0.921 99 S CB 0.048 63.270 63.200 0.038 0.000 0.772 99 S HN 0.227 nan 8.310 nan 0.000 0.529 100 D N 0.370 120.799 120.400 0.049 0.000 2.339 100 D HA 0.096 4.713 4.640 -0.039 0.000 0.217 100 D C 0.032 176.391 176.300 0.099 0.000 1.050 100 D CA 0.173 54.188 54.000 0.026 0.000 0.856 100 D CB 0.239 41.032 40.800 -0.010 0.000 0.922 100 D HN 0.063 nan 8.370 nan 0.000 0.518 101 R N 1.451 122.018 120.500 0.112 0.000 2.235 101 R HA 0.197 4.514 4.340 -0.039 0.000 0.338 101 R C -0.109 176.269 176.300 0.130 0.000 1.087 101 R CA -0.190 55.993 56.100 0.140 0.000 0.948 101 R CB 0.233 30.600 30.300 0.112 0.000 1.099 101 R HN 0.032 nan 8.270 nan 0.000 0.483 102 E N 2.675 122.976 120.200 0.169 0.000 2.204 102 E HA 0.241 4.568 4.350 -0.039 0.000 0.276 102 E C -0.738 175.922 176.600 0.099 0.000 0.974 102 E CA -0.680 55.797 56.400 0.130 0.000 0.815 102 E CB 1.056 30.852 29.700 0.161 0.000 1.119 102 E HN 0.281 nan 8.360 nan 0.000 0.393 103 K N 2.602 123.043 120.400 0.070 0.000 2.118 103 K HA 0.485 4.782 4.320 -0.039 0.000 0.264 103 K C -0.807 175.816 176.600 0.038 0.000 1.000 103 K CA -0.688 55.632 56.287 0.055 0.000 0.929 103 K CB 0.982 33.510 32.500 0.046 0.000 1.021 103 K HN 0.316 nan 8.250 nan 0.000 0.463 104 L N 1.713 122.956 121.223 0.034 0.000 2.751 104 L HA 0.189 4.506 4.340 -0.039 0.000 0.261 104 L C -1.970 174.922 176.870 0.036 0.000 0.927 104 L CA -0.380 54.472 54.840 0.020 0.000 0.968 104 L CB 1.930 43.981 42.059 -0.013 0.000 1.432 104 L HN 0.527 nan 8.230 nan 0.000 0.439 105 D N 3.447 123.866 120.400 0.031 0.000 2.316 105 D HA 0.492 5.109 4.640 -0.039 0.000 0.245 105 D C -0.707 175.621 176.300 0.046 0.000 1.171 105 D CA 0.182 54.205 54.000 0.039 0.000 0.856 105 D CB 1.551 42.366 40.800 0.025 0.000 1.090 105 D HN 0.452 nan 8.370 nan 0.000 0.476 106 S N 0.979 116.728 115.700 0.081 0.000 2.521 106 S HA 0.485 4.932 4.470 -0.039 0.000 0.295 106 S C -0.188 174.473 174.600 0.102 0.000 1.098 106 S CA -0.665 57.592 58.200 0.095 0.000 0.999 106 S CB 2.034 65.311 63.200 0.127 0.000 1.034 106 S HN 0.218 nan 8.310 nan 0.000 0.483 107 T N 3.820 118.407 114.554 0.055 0.000 2.991 107 T HA 0.387 4.714 4.350 -0.039 0.000 0.347 107 T C -0.470 174.221 174.700 -0.016 0.000 1.122 107 T CA -0.396 61.699 62.100 -0.009 0.000 1.062 107 T CB -0.019 68.841 68.868 -0.014 0.000 1.043 107 T HN 0.365 nan 8.240 nan 0.000 0.491 108 I N 3.451 123.993 120.570 -0.047 0.000 2.353 108 I HA 0.333 4.479 4.170 -0.039 0.000 0.293 108 I C -0.018 175.947 176.117 -0.254 0.000 0.992 108 I CA -0.961 60.243 61.300 -0.161 0.000 1.268 108 I CB 0.638 38.396 38.000 -0.404 0.000 1.387 108 I HN 0.520 nan 8.210 nan 0.000 0.478 109 Y N 5.465 125.694 120.300 -0.118 0.000 2.309 109 Y HA 0.292 4.820 4.550 -0.036 0.000 0.327 109 Y C 0.613 176.526 175.900 0.022 0.000 1.172 109 Y CA -0.067 58.011 58.100 -0.038 0.000 1.280 109 Y CB 1.164 39.596 38.460 -0.048 0.000 1.234 109 Y HN 0.468 nan 8.280 nan 0.000 0.512 110 M N 4.045 123.729 119.600 0.139 0.000 2.114 110 M HA 0.362 4.819 4.480 -0.039 0.000 0.332 110 M C -1.427 174.929 176.300 0.093 0.000 1.014 110 M CA -0.146 55.259 55.300 0.174 0.000 0.956 110 M CB 0.264 32.926 32.600 0.103 0.000 1.551 110 M HN 0.682 nan 8.290 nan 0.000 0.427 111 N N 5.869 124.585 118.700 0.027 0.000 2.422 111 N HA 0.447 5.163 4.740 -0.039 0.000 0.266 111 N C -1.258 173.928 175.510 -0.540 0.000 1.007 111 N CA -0.429 52.459 53.050 -0.271 0.000 0.941 111 N CB 1.370 39.697 38.487 -0.268 0.000 1.115 111 N HN 0.561 nan 8.380 nan 0.000 0.492 112 I N 3.061 123.292 120.570 -0.564 0.000 2.321 112 I HA 0.349 4.496 4.170 -0.039 0.000 0.291 112 I C -0.728 175.013 176.117 -0.626 0.000 0.998 112 I CA -0.533 60.487 61.300 -0.467 0.000 1.227 112 I CB 0.539 38.419 38.000 -0.200 0.000 1.368 112 I HN 0.312 nan 8.210 nan 0.000 0.466 113 F N 3.535 123.417 119.950 -0.114 0.000 2.508 113 F HA 0.833 5.337 4.527 -0.039 0.000 0.325 113 F C 0.637 176.430 175.800 -0.010 0.000 1.090 113 F CA -0.638 57.327 58.000 -0.058 0.000 0.945 113 F CB 2.371 41.325 39.000 -0.077 0.000 1.156 113 F HN 0.525 nan 8.300 nan 0.000 0.463 114 G N 1.926 110.858 108.800 0.220 0.000 2.378 114 G HA2 0.106 4.042 3.960 -0.039 0.000 0.302 114 G HA3 0.106 4.042 3.960 -0.039 0.000 0.302 114 G C -0.275 174.689 174.900 0.107 0.000 1.669 114 G CA -0.829 44.356 45.100 0.141 0.000 0.920 114 G HN 0.617 nan 8.290 nan 0.000 0.697 115 E N 0.551 120.805 120.200 0.090 0.000 2.108 115 E HA -0.303 4.023 4.350 -0.039 0.000 0.203 115 E C 2.662 179.294 176.600 0.054 0.000 1.022 115 E CA 2.467 58.908 56.400 0.068 0.000 0.823 115 E CB 0.063 29.795 29.700 0.055 0.000 0.744 115 E HN 0.831 nan 8.360 nan 0.000 0.456 116 Q N 0.591 120.418 119.800 0.045 0.000 2.322 116 Q HA 0.094 4.411 4.340 -0.039 0.000 0.203 116 Q C 0.586 176.604 176.000 0.029 0.000 0.923 116 Q CA 0.372 56.194 55.803 0.033 0.000 0.949 116 Q CB -0.086 28.667 28.738 0.026 0.000 1.039 116 Q HN 0.084 nan 8.270 nan 0.000 0.496 117 I N 2.537 123.129 120.570 0.037 0.000 2.301 117 I HA 0.317 4.463 4.170 -0.039 0.000 0.292 117 I C -2.435 173.696 176.117 0.024 0.000 1.046 117 I CA -2.744 58.571 61.300 0.024 0.000 1.282 117 I CB 1.028 39.037 38.000 0.015 0.000 1.409 117 I HN 0.097 nan 8.210 nan 0.000 0.484 118 P HA 0.230 nan 4.420 nan 0.000 0.272 118 P C 1.149 178.450 177.300 0.002 0.000 1.230 118 P CA -0.494 62.612 63.100 0.010 0.000 0.788 118 P CB 1.061 32.762 31.700 0.001 0.000 0.949 119 L N 0.199 121.425 121.223 0.005 0.000 2.191 119 L HA -0.225 4.092 4.340 -0.039 0.000 0.212 119 L C 2.645 179.501 176.870 -0.023 0.000 1.103 119 L CA 2.074 56.914 54.840 -0.001 0.000 0.769 119 L CB -1.085 40.977 42.059 0.006 0.000 0.908 119 L HN 0.449 nan 8.230 nan 0.000 0.438 120 K N 0.006 120.392 120.400 -0.025 0.000 2.097 120 K HA -0.154 4.143 4.320 -0.039 0.000 0.206 120 K C 1.779 178.345 176.600 -0.056 0.000 1.049 120 K CA 1.499 57.763 56.287 -0.040 0.000 0.933 120 K CB -0.376 32.103 32.500 -0.034 0.000 0.717 120 K HN 0.380 nan 8.250 nan 0.000 0.442 121 E N -0.417 119.757 120.200 -0.043 0.000 2.472 121 E HA -0.044 4.283 4.350 -0.039 0.000 0.196 121 E C 1.983 178.563 176.600 -0.033 0.000 1.033 121 E CA 0.349 56.724 56.400 -0.040 0.000 0.886 121 E CB 0.366 30.069 29.700 0.006 0.000 0.944 121 E HN 0.764 nan 8.360 nan 0.000 0.492 122 Q N 1.040 120.803 119.800 -0.062 0.000 2.077 122 Q HA -0.091 4.226 4.340 -0.039 0.000 0.206 122 Q C 0.515 176.437 176.000 -0.130 0.000 0.989 122 Q CA 1.534 57.259 55.803 -0.129 0.000 0.853 122 Q CB 0.190 28.860 28.738 -0.114 0.000 0.907 122 Q HN -0.038 nan 8.270 nan 0.000 0.418 123 S N -0.738 114.925 115.700 -0.061 0.000 2.740 123 S HA 0.147 4.594 4.470 -0.039 0.000 0.244 123 S C 0.026 174.676 174.600 0.083 0.000 1.101 123 S CA -0.411 57.799 58.200 0.017 0.000 1.123 123 S CB 0.740 63.922 63.200 -0.030 0.000 1.012 123 S HN 0.412 nan 8.310 nan 0.000 0.491 124 K N -0.161 120.225 120.400 -0.024 0.000 2.356 124 K HA 0.174 4.471 4.320 -0.039 0.000 0.195 124 K C -0.360 176.108 176.600 -0.219 0.000 1.037 124 K CA 0.261 56.471 56.287 -0.128 0.000 1.014 124 K CB -0.027 32.299 32.500 -0.289 0.000 0.815 124 K HN 0.276 nan 8.250 nan 0.000 0.507 125 Y N 1.916 122.191 120.300 -0.041 0.000 2.316 125 Y HA 0.432 4.962 4.550 -0.034 0.000 0.331 125 Y C 0.457 176.186 175.900 -0.286 0.000 1.083 125 Y CA -0.285 57.732 58.100 -0.138 0.000 1.206 125 Y CB 1.265 39.648 38.460 -0.127 0.000 1.195 125 Y HN 0.094 nan 8.280 nan 0.000 0.497 126 K N 3.627 123.883 120.400 -0.240 0.000 2.426 126 K HA 0.825 5.122 4.320 -0.039 0.000 0.251 126 K C -1.405 175.046 176.600 -0.249 0.000 0.941 126 K CA -0.711 55.271 56.287 -0.509 0.000 0.808 126 K CB 1.559 33.535 32.500 -0.873 0.000 1.265 126 K HN 0.748 nan 8.250 nan 0.000 0.432 127 I N 2.024 122.472 120.570 -0.205 0.000 2.436 127 I HA 0.361 4.507 4.170 -0.039 0.000 0.289 127 I C -0.214 175.677 176.117 -0.377 0.000 1.010 127 I CA -0.971 60.175 61.300 -0.256 0.000 1.098 127 I CB 2.551 40.470 38.000 -0.136 0.000 1.266 127 I HN 0.643 nan 8.210 nan 0.000 0.434 128 T N 6.035 120.304 114.554 -0.475 0.000 2.799 128 T HA 0.605 4.932 4.350 -0.039 0.000 0.286 128 T C -0.661 173.664 174.700 -0.624 0.000 0.973 128 T CA -0.145 61.726 62.100 -0.380 0.000 1.035 128 T CB 0.513 69.255 68.868 -0.210 0.000 0.932 128 T HN 0.141 nan 8.240 nan 0.000 0.469 129 F N 1.434 121.359 119.950 -0.041 0.000 2.563 129 F HA 0.391 4.892 4.527 -0.044 0.000 0.316 129 F C 1.123 176.908 175.800 -0.025 0.000 1.076 129 F CA -0.977 57.002 58.000 -0.035 0.000 0.921 129 F CB 1.933 40.917 39.000 -0.026 0.000 1.209 129 F HN 0.518 nan 8.300 nan 0.000 0.462 130 Q N -0.249 119.650 119.800 0.164 0.000 2.149 130 Q HA 0.383 4.700 4.340 -0.039 0.000 0.221 130 Q C -0.892 175.162 176.000 0.089 0.000 0.807 130 Q CA -0.252 55.608 55.803 0.096 0.000 1.000 130 Q CB 0.588 29.359 28.738 0.056 0.000 1.157 130 Q HN 0.476 nan 8.270 nan 0.000 0.487 131 N N 1.238 120.003 118.700 0.108 0.000 2.240 131 N HA 0.148 4.865 4.740 -0.039 0.000 0.302 131 N C -0.357 175.157 175.510 0.006 0.000 1.106 131 N CA -0.402 52.695 53.050 0.079 0.000 0.778 131 N CB 2.205 40.761 38.487 0.115 0.000 1.431 131 N HN 0.049 nan 8.380 nan 0.000 0.479 132 K N 0.948 121.317 120.400 -0.052 0.000 2.148 132 K HA 0.045 4.342 4.320 -0.039 0.000 0.204 132 K C -0.397 175.862 176.600 -0.569 0.000 1.050 132 K CA 1.224 57.336 56.287 -0.291 0.000 0.942 132 K CB 0.157 32.465 32.500 -0.321 0.000 0.724 132 K HN 0.361 nan 8.250 nan 0.000 0.446 133 F N 1.168 121.136 119.950 0.030 0.000 2.426 133 F HA 0.268 4.770 4.527 -0.042 0.000 0.348 133 F C -0.401 175.416 175.800 0.029 0.000 1.124 133 F CA -1.074 56.945 58.000 0.032 0.000 1.008 133 F CB 1.909 40.938 39.000 0.050 0.000 1.139 133 F HN -0.232 nan 8.300 nan 0.000 0.452 134 V N -0.025 119.958 119.914 0.115 0.000 2.789 134 V HA 0.708 4.805 4.120 -0.039 0.000 0.311 134 V C -0.106 176.049 176.094 0.103 0.000 1.073 134 V CA -0.939 61.403 62.300 0.069 0.000 0.921 134 V CB 1.293 33.074 31.823 -0.070 0.000 1.009 134 V HN 0.757 nan 8.190 nan 0.000 0.426 135 T N 1.124 115.742 114.554 0.107 0.000 2.903 135 T HA 0.217 4.544 4.350 -0.039 0.000 0.314 135 T C 0.639 175.419 174.700 0.133 0.000 1.078 135 T CA 0.562 62.750 62.100 0.147 0.000 1.114 135 T CB 0.504 69.447 68.868 0.126 0.000 0.987 135 T HN 0.999 nan 8.240 nan 0.000 0.548 136 F N 1.278 121.288 119.950 0.100 0.000 2.186 136 F HA -0.044 4.463 4.527 -0.033 0.000 0.299 136 F C 2.640 178.500 175.800 0.100 0.000 1.090 136 F CA 1.612 59.688 58.000 0.127 0.000 1.307 136 F CB -0.468 38.641 39.000 0.183 0.000 1.019 136 F HN 0.826 nan 8.300 nan 0.000 0.489 137 Q N 0.455 120.203 119.800 -0.088 0.000 2.096 137 Q HA -0.305 4.012 4.340 -0.039 0.000 0.204 137 Q C 2.330 178.093 176.000 -0.394 0.000 0.982 137 Q CA 2.200 57.706 55.803 -0.494 0.000 0.850 137 Q CB -0.461 27.929 28.738 -0.580 0.000 0.901 137 Q HN 0.719 nan 8.270 nan 0.000 0.422 138 E N 0.114 120.169 120.200 -0.243 0.000 2.031 138 E HA -0.202 4.124 4.350 -0.039 0.000 0.193 138 E C 2.036 178.439 176.600 -0.329 0.000 0.994 138 E CA 1.418 57.587 56.400 -0.385 0.000 0.800 138 E CB -0.196 29.145 29.700 -0.598 0.000 0.752 138 E HN 0.514 nan 8.360 nan 0.000 0.447 139 I N 1.161 121.588 120.570 -0.240 0.000 2.127 139 I HA -0.270 3.877 4.170 -0.039 0.000 0.241 139 I C 2.412 178.229 176.117 -0.500 0.000 1.075 139 I CA 1.566 62.717 61.300 -0.248 0.000 1.334 139 I CB -0.431 37.427 38.000 -0.236 0.000 1.040 139 I HN 0.215 nan 8.210 nan 0.000 0.405 140 D N 0.732 120.800 120.400 -0.553 0.000 2.104 140 D HA -0.151 4.466 4.640 -0.039 0.000 0.194 140 D C 2.173 178.232 176.300 -0.402 0.000 0.994 140 D CA 1.276 54.983 54.000 -0.488 0.000 0.830 140 D CB 0.016 40.559 40.800 -0.430 0.000 0.959 140 D HN 0.060 nan 8.370 nan 0.000 0.452 141 V N 0.397 120.164 119.914 -0.246 0.000 2.343 141 V HA -0.187 3.910 4.120 -0.039 0.000 0.247 141 V C 2.558 178.564 176.094 -0.148 0.000 1.051 141 V CA 1.825 64.078 62.300 -0.079 0.000 1.036 141 V CB -0.418 31.444 31.823 0.064 0.000 0.654 141 V HN 0.197 nan 8.190 nan 0.000 0.451 142 R N -0.464 119.915 120.500 -0.201 0.000 2.092 142 R HA -0.076 4.240 4.340 -0.039 0.000 0.231 142 R C 2.305 178.409 176.300 -0.327 0.000 1.119 142 R CA 1.377 57.350 56.100 -0.213 0.000 0.970 142 R CB -0.417 29.742 30.300 -0.235 0.000 0.864 142 R HN 0.443 nan 8.270 nan 0.000 0.440 143 L N 0.902 121.834 121.223 -0.486 0.000 2.056 143 L HA -0.165 4.152 4.340 -0.039 0.000 0.207 143 L C 2.329 178.850 176.870 -0.581 0.000 1.078 143 L CA 1.501 55.959 54.840 -0.637 0.000 0.749 143 L CB -0.055 41.339 42.059 -1.108 0.000 0.901 143 L HN 0.047 nan 8.230 nan 0.000 0.433 144 R N -0.279 119.893 120.500 -0.546 0.000 2.075 144 R HA -0.145 4.171 4.340 -0.039 0.000 0.232 144 R C 2.329 178.424 176.300 -0.343 0.000 1.126 144 R CA 1.590 57.399 56.100 -0.484 0.000 0.963 144 R CB -0.231 29.728 30.300 -0.568 0.000 0.858 144 R HN 0.331 nan 8.270 nan 0.000 0.435 145 K N 0.077 120.337 120.400 -0.234 0.000 2.097 145 K HA -0.121 4.176 4.320 -0.039 0.000 0.206 145 K C 2.279 178.758 176.600 -0.201 0.000 1.049 145 K CA 1.537 57.738 56.287 -0.144 0.000 0.933 145 K CB -0.178 32.278 32.500 -0.073 0.000 0.717 145 K HN 0.036 nan 8.250 nan 0.000 0.442 146 S N 0.983 116.515 115.700 -0.280 0.000 2.382 146 S HA -0.072 4.374 4.470 -0.039 0.000 0.228 146 S C 1.877 176.209 174.600 -0.447 0.000 1.027 146 S CA 0.891 58.883 58.200 -0.348 0.000 0.991 146 S CB -0.113 62.834 63.200 -0.422 0.000 0.823 146 S HN 0.209 nan 8.310 nan 0.000 0.469 147 L N 0.533 121.482 121.223 -0.457 0.000 2.156 147 L HA 0.028 4.345 4.340 -0.039 0.000 0.208 147 L C 2.684 179.354 176.870 -0.333 0.000 1.095 147 L CA 0.919 55.497 54.840 -0.436 0.000 0.770 147 L CB -0.382 41.405 42.059 -0.454 0.000 0.914 147 L HN 0.391 nan 8.230 nan 0.000 0.439 148 M N -0.608 118.814 119.600 -0.297 0.000 2.175 148 M HA -0.147 4.310 4.480 -0.039 0.000 0.264 148 M C 2.405 178.631 176.300 -0.122 0.000 1.063 148 M CA 1.976 57.154 55.300 -0.204 0.000 1.119 148 M CB -0.333 32.199 32.600 -0.114 0.000 1.377 148 M HN 0.327 nan 8.290 nan 0.000 0.415 149 S N -1.118 114.513 115.700 -0.116 0.000 2.527 149 S HA -0.023 4.423 4.470 -0.039 0.000 0.222 149 S C 0.648 175.221 174.600 -0.045 0.000 0.985 149 S CA -0.154 58.007 58.200 -0.064 0.000 0.921 149 S CB -0.507 62.664 63.200 -0.048 0.000 0.772 149 S HN 0.424 nan 8.310 nan 0.000 0.529 150 D N 2.226 122.577 120.400 -0.081 0.000 2.434 150 D HA 0.089 4.706 4.640 -0.039 0.000 0.252 150 D C 1.380 177.676 176.300 -0.006 0.000 1.185 150 D CA 0.768 54.761 54.000 -0.012 0.000 0.886 150 D CB 0.463 41.220 40.800 -0.071 0.000 1.148 150 D HN 0.420 nan 8.370 nan 0.000 0.483 151 N N 4.127 122.840 118.700 0.021 0.000 2.223 151 N HA -0.244 4.473 4.740 -0.039 0.000 0.185 151 N C 1.898 177.412 175.510 0.008 0.000 1.016 151 N CA 1.595 54.652 53.050 0.011 0.000 0.863 151 N CB -0.244 38.251 38.487 0.013 0.000 0.983 151 N HN 0.377 nan 8.380 nan 0.000 0.429 152 R N 0.370 120.878 120.500 0.014 0.000 2.062 152 R HA 0.253 4.570 4.340 -0.039 0.000 0.226 152 R C 1.939 178.236 176.300 -0.004 0.000 1.125 152 R CA 1.204 57.310 56.100 0.009 0.000 0.966 152 R CB -0.580 29.730 30.300 0.018 0.000 0.861 152 R HN 0.585 nan 8.270 nan 0.000 0.433 153 I N 0.646 121.202 120.570 -0.023 0.000 2.277 153 I HA -0.070 4.077 4.170 -0.039 0.000 0.243 153 I C 0.371 176.452 176.117 -0.060 0.000 1.094 153 I CA 0.572 61.842 61.300 -0.050 0.000 1.393 153 I CB -0.176 37.766 38.000 -0.098 0.000 1.078 153 I HN 0.085 nan 8.210 nan 0.000 0.417 154 K N 1.873 122.231 120.400 -0.070 0.000 3.451 154 K HA -0.195 4.102 4.320 -0.039 0.000 0.273 154 K C -0.326 176.216 176.600 -0.096 0.000 0.944 154 K CA -0.083 56.168 56.287 -0.060 0.000 0.734 154 K CB -1.485 31.009 32.500 -0.010 0.000 1.437 154 K HN 0.128 nan 8.250 nan 0.000 0.454 155 L N 1.259 122.348 121.223 -0.222 0.000 2.525 155 L HA -0.101 4.216 4.340 -0.039 0.000 0.278 155 L C 0.611 177.261 176.870 -0.368 0.000 1.218 155 L CA 0.927 55.505 54.840 -0.438 0.000 0.878 155 L CB -0.433 41.158 42.059 -0.780 0.000 1.127 155 L HN 0.440 nan 8.230 nan 0.000 0.492 156 Y N 1.411 121.714 120.300 0.006 0.000 4.929 156 Y HA -0.229 4.298 4.550 -0.037 0.000 0.253 156 Y C 0.744 176.691 175.900 0.080 0.000 0.946 156 Y CA 0.631 58.752 58.100 0.035 0.000 1.905 156 Y CB -2.375 36.073 38.460 -0.019 0.000 1.400 156 Y HN 0.612 nan 8.280 nan 0.000 0.531 157 E N 0.419 120.723 120.200 0.173 0.000 2.343 157 E HA 0.113 4.440 4.350 -0.039 0.000 0.269 157 E C 1.330 178.039 176.600 0.182 0.000 1.047 157 E CA -0.028 56.466 56.400 0.156 0.000 0.874 157 E CB 0.566 30.324 29.700 0.097 0.000 1.033 157 E HN 0.443 nan 8.360 nan 0.000 0.409 158 H N 3.405 122.531 119.070 0.093 0.000 2.353 158 H HA -0.151 4.380 4.556 -0.041 0.000 0.298 158 H C 1.316 176.688 175.328 0.073 0.000 1.103 158 H CA 2.540 58.639 56.048 0.085 0.000 1.293 158 H CB 0.334 30.135 29.762 0.064 0.000 1.372 158 H HN 0.455 nan 8.280 nan 0.000 0.501 159 N N -0.172 118.580 118.700 0.086 0.000 2.461 159 N HA -0.072 4.645 4.740 -0.039 0.000 0.188 159 N C 0.493 176.011 175.510 0.013 0.000 1.134 159 N CA 0.413 53.477 53.050 0.023 0.000 0.878 159 N CB -0.164 38.365 38.487 0.071 0.000 0.972 159 N HN 0.125 nan 8.380 nan 0.000 0.456 160 S N 0.250 115.970 115.700 0.033 0.000 2.558 160 S HA 0.221 4.668 4.470 -0.039 0.000 0.288 160 S C 1.738 176.353 174.600 0.025 0.000 1.318 160 S CA 0.080 58.300 58.200 0.033 0.000 1.056 160 S CB 0.295 63.528 63.200 0.055 0.000 0.853 160 S HN 0.297 nan 8.310 nan 0.000 0.505 161 I N 3.822 124.404 120.570 0.020 0.000 3.001 161 I HA 0.147 4.293 4.170 -0.039 0.000 0.268 161 I C 1.433 177.568 176.117 0.031 0.000 1.267 161 I CA 0.572 61.883 61.300 0.018 0.000 1.472 161 I CB -1.595 36.414 38.000 0.015 0.000 1.089 161 I HN 0.816 nan 8.210 nan 0.000 0.468 162 C N 2.039 121.371 119.300 0.055 0.000 2.281 162 C HA 0.531 4.967 4.460 -0.039 0.000 0.336 162 C C 1.768 176.824 174.990 0.109 0.000 1.217 162 C CA -0.670 58.406 59.018 0.096 0.000 1.730 162 C CB -0.510 27.308 27.740 0.130 0.000 2.338 162 C HN 0.582 nan 8.230 nan 0.000 0.521 163 K N 3.413 123.804 120.400 -0.016 0.000 2.308 163 K HA 0.126 4.423 4.320 -0.039 0.000 0.197 163 K C 0.433 176.708 176.600 -0.542 0.000 1.049 163 K CA 0.792 56.987 56.287 -0.153 0.000 0.991 163 K CB 0.012 32.448 32.500 -0.106 0.000 0.836 163 K HN 0.875 nan 8.250 nan 0.000 0.500 164 K N -1.744 118.401 120.400 -0.426 0.000 2.578 164 K HA 0.655 4.952 4.320 -0.039 0.000 0.287 164 K C -0.444 176.183 176.600 0.046 0.000 1.010 164 K CA -0.949 54.999 56.287 -0.565 0.000 0.889 164 K CB 1.863 34.190 32.500 -0.288 0.000 1.514 164 K HN -0.007 nan 8.250 nan 0.000 0.424 165 G N -0.177 108.803 108.800 0.300 0.000 2.320 165 G HA2 0.398 4.335 3.960 -0.039 0.000 0.297 165 G HA3 0.398 4.335 3.960 -0.039 0.000 0.297 165 G C -2.195 172.994 174.900 0.481 0.000 1.344 165 G CA -0.444 44.893 45.100 0.395 0.000 0.851 165 G HN 1.091 nan 8.290 nan 0.000 0.567 166 Y N -2.084 118.360 120.300 0.241 0.000 2.689 166 Y HA 0.876 5.402 4.550 -0.041 0.000 0.333 166 Y C -0.941 175.196 175.900 0.395 0.000 1.208 166 Y CA -1.819 56.365 58.100 0.141 0.000 1.055 166 Y CB 1.177 39.483 38.460 -0.256 0.000 1.304 166 Y HN 1.228 nan 8.280 nan 0.000 0.455 167 W N 0.892 122.320 121.300 0.213 0.000 3.040 167 W HA 0.916 5.550 4.660 -0.043 0.000 0.344 167 W C -1.529 175.280 176.519 0.484 0.000 1.201 167 W CA -1.504 55.984 57.345 0.238 0.000 1.119 167 W CB 1.446 30.939 29.460 0.055 0.000 1.478 167 W HN 1.128 nan 8.180 nan 0.000 0.586 168 G N 0.514 109.555 108.800 0.402 0.000 2.704 168 G HA2 0.603 4.540 3.960 -0.039 0.000 0.293 168 G HA3 0.603 4.540 3.960 -0.039 0.000 0.293 168 G C -2.202 172.750 174.900 0.086 0.000 1.421 168 G CA -1.141 43.925 45.100 -0.056 0.000 0.870 168 G HN 0.467 nan 8.290 nan 0.000 0.492 169 I N 1.116 121.576 120.570 -0.184 0.000 2.304 169 I HA 0.203 4.350 4.170 -0.039 0.000 0.291 169 I C -0.119 175.807 176.117 -0.317 0.000 1.018 169 I CA -0.474 60.825 61.300 -0.003 0.000 1.260 169 I CB 1.034 38.916 38.000 -0.197 0.000 1.390 169 I HN 0.534 nan 8.210 nan 0.000 0.475 170 H N 6.392 125.261 119.070 -0.336 0.000 2.690 170 H HA 0.311 4.843 4.556 -0.039 0.000 0.289 170 H C -0.791 174.287 175.328 -0.416 0.000 1.089 170 H CA -0.579 55.215 56.048 -0.425 0.000 1.299 170 H CB 0.476 29.846 29.762 -0.653 0.000 1.405 170 H HN 0.424 nan 8.280 nan 0.000 0.463 171 Y N 2.853 123.222 120.300 0.116 0.000 2.426 171 Y HA -0.067 4.460 4.550 -0.039 0.000 0.344 171 Y C 1.735 177.698 175.900 0.105 0.000 1.256 171 Y CA -0.030 58.116 58.100 0.077 0.000 1.451 171 Y CB 0.779 39.259 38.460 0.033 0.000 1.342 171 Y HN 0.625 nan 8.280 nan 0.000 0.600 172 K N 0.394 120.931 120.400 0.227 0.000 2.211 172 K HA -0.138 4.158 4.320 -0.039 0.000 0.203 172 K C 0.708 177.389 176.600 0.135 0.000 1.050 172 K CA 1.390 57.759 56.287 0.136 0.000 0.945 172 K CB -0.098 32.460 32.500 0.097 0.000 0.732 172 K HN 0.676 nan 8.250 nan 0.000 0.451 173 D N -0.147 120.347 120.400 0.157 0.000 2.352 173 D HA -0.062 4.555 4.640 -0.039 0.000 0.236 173 D C 0.125 176.508 176.300 0.138 0.000 1.148 173 D CA 0.040 54.105 54.000 0.109 0.000 0.844 173 D CB -0.233 40.601 40.800 0.057 0.000 0.933 173 D HN 0.054 nan 8.370 nan 0.000 0.507 174 N N -0.702 118.125 118.700 0.213 0.000 2.900 174 N HA -0.218 4.498 4.740 -0.039 0.000 0.240 174 N C -0.476 175.162 175.510 0.214 0.000 0.953 174 N CA 1.671 54.891 53.050 0.283 0.000 0.950 174 N CB -1.701 36.903 38.487 0.195 0.000 1.102 174 N HN 0.564 nan 8.380 nan 0.000 0.593 175 T N -3.127 111.525 114.554 0.163 0.000 2.868 175 T HA 0.588 4.914 4.350 -0.039 0.000 0.292 175 T C 0.387 175.123 174.700 0.060 0.000 1.028 175 T CA 0.128 62.271 62.100 0.071 0.000 1.059 175 T CB 1.792 70.675 68.868 0.024 0.000 0.991 175 T HN 0.138 nan 8.240 nan 0.000 0.531 176 T N 1.182 115.652 114.554 -0.139 0.000 2.906 176 T HA 0.544 4.870 4.350 -0.039 0.000 0.295 176 T C -0.879 173.602 174.700 -0.365 0.000 1.061 176 T CA -0.929 60.922 62.100 -0.416 0.000 1.000 176 T CB 1.824 70.092 68.868 -1.001 0.000 1.103 176 T HN 0.762 nan 8.240 nan 0.000 0.486 177 K N 2.427 122.597 120.400 -0.383 0.000 2.483 177 K HA 0.511 4.808 4.320 -0.039 0.000 0.256 177 K C -1.420 174.927 176.600 -0.422 0.000 0.961 177 K CA -0.545 55.580 56.287 -0.270 0.000 0.873 177 K CB 0.586 33.030 32.500 -0.094 0.000 1.107 177 K HN 0.489 nan 8.250 nan 0.000 0.432 178 F N 1.716 121.611 119.950 -0.092 0.000 2.397 178 F HA 0.361 4.863 4.527 -0.041 0.000 0.331 178 F C 0.435 176.071 175.800 -0.273 0.000 1.090 178 F CA -0.477 57.461 58.000 -0.104 0.000 1.065 178 F CB 2.199 41.322 39.000 0.206 0.000 1.184 178 F HN 0.318 nan 8.300 nan 0.000 0.499 179 T N 1.456 115.820 114.554 -0.317 0.000 2.916 179 T HA 0.104 4.431 4.350 -0.039 0.000 0.298 179 T C -1.342 173.092 174.700 -0.443 0.000 1.031 179 T CA -0.783 61.101 62.100 -0.360 0.000 0.993 179 T CB 1.592 70.362 68.868 -0.163 0.000 1.045 179 T HN 0.376 nan 8.240 nan 0.000 0.454 180 D N 2.359 122.452 120.400 -0.511 0.000 2.343 180 D HA 0.144 4.760 4.640 -0.039 0.000 0.255 180 D C 1.032 177.407 176.300 0.124 0.000 1.187 180 D CA -0.271 53.570 54.000 -0.265 0.000 0.875 180 D CB 0.906 41.703 40.800 -0.005 0.000 1.136 180 D HN 0.450 nan 8.370 nan 0.000 0.469 181 L N 3.222 124.598 121.223 0.255 0.000 2.551 181 L HA -0.061 4.256 4.340 -0.039 0.000 0.228 181 L C 0.958 177.831 176.870 0.005 0.000 1.153 181 L CA 0.459 55.414 54.840 0.192 0.000 0.851 181 L CB -0.125 42.040 42.059 0.177 0.000 0.959 181 L HN 0.387 nan 8.230 nan 0.000 0.451 182 F N -0.840 119.239 119.950 0.214 0.000 2.772 182 F HA 0.139 4.650 4.527 -0.026 0.000 0.302 182 F C 1.019 176.906 175.800 0.145 0.000 1.136 182 F CA -0.459 57.657 58.000 0.193 0.000 1.322 182 F CB 0.182 39.294 39.000 0.185 0.000 0.967 182 F HN -0.083 nan 8.300 nan 0.000 0.513 183 T N -3.860 110.814 114.554 0.200 0.000 2.887 183 T HA 0.359 4.685 4.350 -0.039 0.000 0.292 183 T C -1.227 173.599 174.700 0.210 0.000 1.087 183 T CA -0.671 61.549 62.100 0.199 0.000 1.009 183 T CB 2.156 71.147 68.868 0.206 0.000 1.203 183 T HN 0.039 nan 8.240 nan 0.000 0.518 184 H N 1.776 120.904 119.070 0.098 0.000 2.691 184 H HA 0.502 5.010 4.556 -0.079 0.000 0.281 184 H C -2.679 172.606 175.328 -0.071 0.000 1.121 184 H CA -2.154 53.931 56.048 0.061 0.000 1.254 184 H CB 0.482 30.235 29.762 -0.015 0.000 1.390 184 H HN 0.436 nan 8.280 nan 0.000 0.491 185 P HA -0.038 nan 4.420 nan 0.000 0.270 185 P C 0.010 177.156 177.300 -0.256 0.000 1.227 185 P CA -0.103 62.982 63.100 -0.025 0.000 0.788 185 P CB 0.680 32.456 31.700 0.126 0.000 0.926 186 N N 1.130 119.765 118.700 -0.109 0.000 2.439 186 N HA 0.046 4.762 4.740 -0.039 0.000 0.243 186 N C -0.300 175.253 175.510 0.071 0.000 1.088 186 N CA 0.072 53.081 53.050 -0.069 0.000 0.940 186 N CB -0.267 38.222 38.487 0.004 0.000 1.180 186 N HN 0.254 nan 8.380 nan 0.000 0.505 187 Y N 0.667 121.092 120.300 0.209 0.000 2.490 187 Y HA 0.017 4.521 4.550 -0.077 0.000 0.281 187 Y C 2.245 178.244 175.900 0.164 0.000 1.174 187 Y CA 0.352 58.586 58.100 0.224 0.000 1.295 187 Y CB -0.604 38.000 38.460 0.239 0.000 1.062 187 Y HN 0.530 nan 8.280 nan 0.000 0.522 188 T N -2.523 112.179 114.554 0.246 0.000 3.025 188 T HA -0.174 4.152 4.350 -0.039 0.000 0.270 188 T C 0.970 175.776 174.700 0.177 0.000 1.126 188 T CA 1.340 63.549 62.100 0.180 0.000 1.105 188 T CB -0.455 68.483 68.868 0.116 0.000 0.884 188 T HN 0.441 nan 8.240 nan 0.000 0.522 189 D N 0.424 120.938 120.400 0.190 0.000 2.340 189 D HA 0.053 4.670 4.640 -0.039 0.000 0.220 189 D C 0.491 176.910 176.300 0.198 0.000 1.039 189 D CA -0.361 53.741 54.000 0.171 0.000 0.866 189 D CB -0.667 40.213 40.800 0.134 0.000 0.913 189 D HN 0.167 nan 8.370 nan 0.000 0.523 190 N N 0.836 119.676 118.700 0.233 0.000 2.721 190 N HA -0.226 4.490 4.740 -0.039 0.000 0.249 190 N C -0.567 175.078 175.510 0.225 0.000 1.072 190 N CA 0.792 53.984 53.050 0.237 0.000 0.710 190 N CB -1.170 37.477 38.487 0.266 0.000 0.993 190 N HN 0.635 nan 8.380 nan 0.000 0.547 191 E N 0.724 121.067 120.200 0.239 0.000 2.452 191 E HA 0.060 4.387 4.350 -0.039 0.000 0.261 191 E C 0.251 177.000 176.600 0.248 0.000 0.987 191 E CA 0.497 57.023 56.400 0.210 0.000 0.926 191 E CB 0.549 30.365 29.700 0.193 0.000 0.934 191 E HN 0.332 nan 8.360 nan 0.000 0.452 192 T N 1.954 116.639 114.554 0.218 0.000 2.885 192 T HA 0.557 4.884 4.350 -0.039 0.000 0.285 192 T C -0.116 174.749 174.700 0.275 0.000 1.019 192 T CA -1.003 61.247 62.100 0.251 0.000 1.010 192 T CB 1.053 70.073 68.868 0.252 0.000 1.022 192 T HN 0.203 nan 8.240 nan 0.000 0.466 193 I N 2.168 122.894 120.570 0.260 0.000 2.412 193 I HA 0.357 4.504 4.170 -0.039 0.000 0.296 193 I C -0.050 176.148 176.117 0.136 0.000 0.987 193 I CA -0.682 60.755 61.300 0.229 0.000 1.180 193 I CB 1.653 39.769 38.000 0.194 0.000 1.340 193 I HN 0.816 nan 8.210 nan 0.000 0.455 194 D N 6.560 127.022 120.400 0.102 0.000 2.365 194 D HA 0.131 4.748 4.640 -0.039 0.000 0.237 194 D C 0.982 177.186 176.300 -0.159 0.000 1.190 194 D CA -0.353 53.516 54.000 -0.219 0.000 0.867 194 D CB 1.019 41.772 40.800 -0.079 0.000 1.050 194 D HN 0.225 nan 8.370 nan 0.000 0.491 195 M N 2.174 121.608 119.600 -0.276 0.000 2.279 195 M HA -0.146 4.311 4.480 -0.039 0.000 0.264 195 M C 2.045 178.269 176.300 -0.128 0.000 1.062 195 M CA 0.722 55.901 55.300 -0.202 0.000 1.099 195 M CB -1.247 31.196 32.600 -0.260 0.000 1.394 195 M HN 0.435 nan 8.290 nan 0.000 0.426 196 S N -0.056 115.556 115.700 -0.145 0.000 2.447 196 S HA -0.089 4.358 4.470 -0.039 0.000 0.233 196 S C 1.647 176.240 174.600 -0.012 0.000 1.006 196 S CA 0.753 58.907 58.200 -0.077 0.000 0.957 196 S CB -0.320 62.827 63.200 -0.088 0.000 0.773 196 S HN 0.529 nan 8.310 nan 0.000 0.507 197 K N 0.694 121.114 120.400 0.034 0.000 2.404 197 K HA 0.297 4.594 4.320 -0.039 0.000 0.194 197 K C -0.463 176.276 176.600 0.231 0.000 1.023 197 K CA -0.078 56.290 56.287 0.134 0.000 1.094 197 K CB 0.534 33.124 32.500 0.149 0.000 0.841 197 K HN 0.206 nan 8.250 nan 0.000 0.523 198 V N 1.171 121.141 119.914 0.093 0.000 2.461 198 V HA 0.014 4.111 4.120 -0.039 0.000 0.275 198 V C 1.127 177.178 176.094 -0.072 0.000 1.047 198 V CA 0.096 62.361 62.300 -0.057 0.000 0.955 198 V CB 1.480 33.220 31.823 -0.138 0.000 0.988 198 V HN 0.164 nan 8.190 nan 0.000 0.471 199 S N 3.461 119.112 115.700 -0.082 0.000 2.384 199 S HA 0.111 4.558 4.470 -0.039 0.000 0.217 199 S C 0.561 175.169 174.600 0.014 0.000 1.041 199 S CA 0.581 58.785 58.200 0.007 0.000 0.948 199 S CB 0.039 63.293 63.200 0.090 0.000 0.872 199 S HN 0.978 nan 8.310 nan 0.000 0.512 200 H N -2.272 116.717 119.070 -0.135 0.000 2.918 200 H HA 0.404 4.937 4.556 -0.039 0.000 0.303 200 H C -1.686 173.595 175.328 -0.078 0.000 1.380 200 H CA -1.047 54.881 56.048 -0.200 0.000 1.134 200 H CB 0.011 29.759 29.762 -0.024 0.000 1.842 200 H HN 0.306 nan 8.280 nan 0.000 0.533 201 F N 0.496 120.607 119.950 0.267 0.000 2.469 201 F HA 0.333 4.841 4.527 -0.032 0.000 0.332 201 F C -0.209 175.784 175.800 0.321 0.000 1.103 201 F CA -0.838 57.322 58.000 0.267 0.000 0.979 201 F CB 1.985 41.112 39.000 0.210 0.000 1.137 201 F HN 0.267 nan 8.300 nan 0.000 0.463 202 D N 2.731 123.469 120.400 0.563 0.000 2.391 202 D HA 0.394 5.010 4.640 -0.039 0.000 0.245 202 D C -0.900 175.504 176.300 0.173 0.000 1.069 202 D CA -0.168 54.049 54.000 0.362 0.000 0.831 202 D CB 2.835 43.937 40.800 0.502 0.000 1.204 202 D HN 0.081 nan 8.370 nan 0.000 0.503 203 V N 3.193 123.040 119.914 -0.112 0.000 2.384 203 V HA 0.259 4.356 4.120 -0.039 0.000 0.287 203 V C -0.814 175.070 176.094 -0.350 0.000 1.020 203 V CA -0.700 61.530 62.300 -0.116 0.000 0.850 203 V CB 0.855 32.606 31.823 -0.121 0.000 0.987 203 V HN 0.403 nan 8.190 nan 0.000 0.436 204 Y N 4.935 125.215 120.300 -0.034 0.000 2.854 204 Y HA 0.503 5.029 4.550 -0.040 0.000 0.330 204 Y C 0.261 176.126 175.900 -0.059 0.000 1.037 204 Y CA -0.600 57.431 58.100 -0.117 0.000 1.263 204 Y CB 0.787 38.891 38.460 -0.593 0.000 1.120 204 Y HN 0.452 nan 8.280 nan 0.000 0.532 205 L N 3.145 124.438 121.223 0.116 0.000 2.416 205 L HA 0.137 4.454 4.340 -0.039 0.000 0.272 205 L C 0.464 177.413 176.870 0.132 0.000 1.161 205 L CA -0.119 54.790 54.840 0.114 0.000 0.845 205 L CB 0.226 42.326 42.059 0.068 0.000 1.119 205 L HN 0.750 nan 8.230 nan 0.000 0.464 206 N N 1.596 120.370 118.700 0.123 0.000 2.740 206 N HA -0.191 4.525 4.740 -0.039 0.000 0.248 206 N C -0.897 174.684 175.510 0.119 0.000 1.062 206 N CA 0.562 53.666 53.050 0.090 0.000 0.704 206 N CB -0.755 37.771 38.487 0.064 0.000 0.968 206 N HN 0.650 nan 8.380 nan 0.000 0.547 207 E N 0.271 120.581 120.200 0.182 0.000 2.256 207 E HA 0.230 4.557 4.350 -0.039 0.000 0.268 207 E C -0.604 176.177 176.600 0.303 0.000 0.877 207 E CA -0.839 55.697 56.400 0.227 0.000 0.757 207 E CB 1.464 31.323 29.700 0.266 0.000 1.183 207 E HN 0.135 nan 8.360 nan 0.000 0.418 208 E N 2.609 122.921 120.200 0.187 0.000 2.415 208 E HA -0.056 4.271 4.350 -0.039 0.000 0.263 208 E C -0.207 176.448 176.600 0.092 0.000 0.995 208 E CA 0.329 56.806 56.400 0.128 0.000 0.915 208 E CB 0.365 30.084 29.700 0.031 0.000 0.951 208 E HN 0.598 nan 8.360 nan 0.000 0.449 209 F N 3.508 123.355 119.950 -0.172 0.000 2.060 209 F HA -0.028 4.478 4.527 -0.036 0.000 0.295 209 F C 1.049 176.509 175.800 -0.567 0.000 1.120 209 F CA 1.083 58.727 58.000 -0.595 0.000 1.205 209 F CB -0.026 38.808 39.000 -0.277 0.000 0.986 209 F HN 0.611 nan 8.300 nan 0.000 0.470 210 S N 0.000 115.430 115.700 -0.450 0.000 2.498 210 S HA 0.000 4.447 4.470 -0.039 0.000 0.327 210 S CA 0.000 nan 58.200 nan 0.000 1.107 210 S CB 0.000 nan 63.200 nan 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517