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 1fnu_1_A DATA FIRST_RESID 1 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.128 176.000 0.214 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.574 28.738 -0.274 0.000 1.108 2 Q N 1.641 121.549 119.800 0.180 0.000 2.315 2 Q HA 0.032 4.374 4.340 0.003 0.000 0.289 2 Q C -0.622 175.547 176.000 0.281 0.000 1.044 2 Q CA 0.294 56.194 55.803 0.161 0.000 0.920 2 Q CB 0.580 29.378 28.738 0.100 0.000 1.214 2 Q HN 0.219 nan 8.270 nan 0.000 0.392 3 D N 5.776 126.228 120.400 0.086 0.000 2.525 3 D HA 0.025 4.667 4.640 0.003 0.000 0.235 3 D C -2.129 173.959 176.300 -0.353 0.000 1.137 3 D CA -0.703 53.181 54.000 -0.194 0.000 0.868 3 D CB 0.352 40.998 40.800 -0.257 0.000 1.180 3 D HN 0.459 nan 8.370 nan 0.000 0.465 4 P HA -0.064 nan 4.420 nan 0.000 0.266 4 P C -0.225 176.771 177.300 -0.506 0.000 1.195 4 P CA -0.096 62.468 63.100 -0.893 0.000 0.768 4 P CB 0.716 31.224 31.700 -1.985 0.000 0.838 5 D N 3.757 123.997 120.400 -0.268 0.000 2.302 5 D HA 0.134 4.776 4.640 0.003 0.000 0.248 5 D C -1.563 174.634 176.300 -0.173 0.000 1.094 5 D CA -2.311 51.589 54.000 -0.168 0.000 0.897 5 D CB 0.888 41.642 40.800 -0.076 0.000 1.200 5 D HN 0.067 nan 8.370 nan 0.000 0.429 6 P HA -0.173 nan 4.420 nan 0.000 0.217 6 P C 1.182 178.458 177.300 -0.040 0.000 1.148 6 P CA 1.615 64.666 63.100 -0.082 0.000 0.834 6 P CB 0.160 31.829 31.700 -0.051 0.000 0.783 7 S N -1.778 113.905 115.700 -0.027 0.000 2.489 7 S HA -0.078 4.394 4.470 0.003 0.000 0.228 7 S C 1.810 176.426 174.600 0.028 0.000 0.995 7 S CA 0.496 58.701 58.200 0.008 0.000 0.934 7 S CB -0.820 62.386 63.200 0.010 0.000 0.771 7 S HN 0.250 nan 8.310 nan 0.000 0.522 8 Q N 0.415 120.213 119.800 -0.005 0.000 2.389 8 Q HA 0.277 4.619 4.340 0.003 0.000 0.204 8 Q C -0.027 175.978 176.000 0.008 0.000 0.944 8 Q CA 0.237 56.053 55.803 0.021 0.000 0.908 8 Q CB -0.151 28.594 28.738 0.011 0.000 1.002 8 Q HN 0.554 nan 8.270 nan 0.000 0.493 9 L N 1.167 122.376 121.223 -0.023 0.000 2.371 9 L HA 0.157 4.499 4.340 0.003 0.000 0.272 9 L C -0.026 176.955 176.870 0.185 0.000 1.124 9 L CA -0.280 54.574 54.840 0.023 0.000 0.816 9 L CB 0.537 42.611 42.059 0.025 0.000 1.129 9 L HN 0.164 nan 8.230 nan 0.000 0.448 10 H N 2.741 121.943 119.070 0.221 0.000 2.690 10 H HA 0.238 4.796 4.556 0.003 0.000 0.314 10 H C -0.339 175.090 175.328 0.169 0.000 1.069 10 H CA -0.720 55.451 56.048 0.204 0.000 1.436 10 H CB 0.721 30.645 29.762 0.268 0.000 1.462 10 H HN 0.421 nan 8.280 nan 0.000 0.511 11 R N 1.483 122.083 120.500 0.167 0.000 2.265 11 R HA 0.010 4.352 4.340 0.003 0.000 0.314 11 R C 1.182 177.385 176.300 -0.161 0.000 1.053 11 R CA -0.145 55.951 56.100 -0.007 0.000 0.931 11 R CB 0.957 31.256 30.300 -0.001 0.000 1.024 11 R HN 0.753 nan 8.270 nan 0.000 0.457 12 S N 0.936 116.319 115.700 -0.528 0.000 2.419 12 S HA -0.181 4.291 4.470 0.003 0.000 0.233 12 S C 1.751 176.188 174.600 -0.272 0.000 1.016 12 S CA 1.372 59.163 58.200 -0.681 0.000 0.974 12 S CB -0.117 62.293 63.200 -1.316 0.000 0.786 12 S HN 0.662 nan 8.310 nan 0.000 0.492 13 S N 1.298 116.881 115.700 -0.196 0.000 2.555 13 S HA 0.205 4.677 4.470 0.003 0.000 0.230 13 S C 1.601 176.171 174.600 -0.050 0.000 0.978 13 S CA 0.393 58.533 58.200 -0.100 0.000 0.934 13 S CB -0.647 62.505 63.200 -0.081 0.000 0.766 13 S HN 0.552 nan 8.310 nan 0.000 0.533 14 L N 1.151 122.348 121.223 -0.043 0.000 2.354 14 L HA 0.219 4.561 4.340 0.003 0.000 0.212 14 L C 0.366 177.248 176.870 0.020 0.000 1.091 14 L CA -0.092 54.743 54.840 -0.007 0.000 0.828 14 L CB -0.189 41.869 42.059 -0.001 0.000 0.973 14 L HN 0.161 nan 8.230 nan 0.000 0.461 15 V N 1.814 121.738 119.914 0.016 0.000 2.557 15 V HA -0.111 4.011 4.120 0.003 0.000 0.301 15 V C 0.412 176.586 176.094 0.133 0.000 1.026 15 V CA 0.150 62.502 62.300 0.086 0.000 1.137 15 V CB 0.322 32.178 31.823 0.055 0.000 0.917 15 V HN 0.238 nan 8.190 nan 0.000 0.484 16 K N 5.300 125.815 120.400 0.193 0.000 2.227 16 K HA 0.288 4.610 4.320 0.003 0.000 0.280 16 K C 0.339 177.079 176.600 0.234 0.000 1.041 16 K CA -0.351 56.030 56.287 0.157 0.000 0.905 16 K CB 0.271 32.831 32.500 0.101 0.000 1.068 16 K HN 0.716 nan 8.250 nan 0.000 0.470 17 N N 3.159 121.967 118.700 0.180 0.000 2.814 17 N HA -0.177 4.565 4.740 0.003 0.000 0.247 17 N C 0.167 175.888 175.510 0.351 0.000 1.089 17 N CA 0.554 53.724 53.050 0.201 0.000 0.682 17 N CB -1.189 37.348 38.487 0.083 0.000 0.970 17 N HN 0.641 nan 8.380 nan 0.000 0.554 18 L N 1.406 122.799 121.223 0.284 0.000 2.265 18 L HA -0.144 4.198 4.340 0.003 0.000 0.215 18 L C 2.642 179.663 176.870 0.252 0.000 1.117 18 L CA 1.949 56.946 54.840 0.262 0.000 0.782 18 L CB -0.229 41.942 42.059 0.187 0.000 0.914 18 L HN 0.396 nan 8.230 nan 0.000 0.441 19 Q N -0.972 118.969 119.800 0.236 0.000 2.248 19 Q HA -0.273 4.069 4.340 0.003 0.000 0.208 19 Q C 1.304 177.555 176.000 0.419 0.000 0.984 19 Q CA 1.969 57.924 55.803 0.254 0.000 0.875 19 Q CB -1.008 27.897 28.738 0.279 0.000 0.910 19 Q HN 0.537 nan 8.270 nan 0.000 0.433 20 N N 0.586 119.540 118.700 0.423 0.000 2.453 20 N HA -0.018 4.724 4.740 0.003 0.000 0.183 20 N C 1.641 177.340 175.510 0.316 0.000 1.041 20 N CA 0.794 54.093 53.050 0.415 0.000 0.900 20 N CB 0.000 38.667 38.487 0.300 0.000 0.961 20 N HN 0.309 nan 8.380 nan 0.000 0.443 21 I N -0.328 120.341 120.570 0.166 0.000 2.494 21 I HA -0.151 4.021 4.170 0.003 0.000 0.250 21 I C 2.089 178.083 176.117 -0.205 0.000 1.112 21 I CA 0.471 61.676 61.300 -0.157 0.000 1.438 21 I CB -1.228 36.473 38.000 -0.498 0.000 1.111 21 I HN 0.049 nan 8.210 nan 0.000 0.431 22 Y N 2.094 122.251 120.300 -0.239 0.000 2.102 22 Y HA -0.310 4.242 4.550 0.003 0.000 0.280 22 Y C 2.377 178.230 175.900 -0.078 0.000 1.178 22 Y CA 1.877 59.879 58.100 -0.163 0.000 1.146 22 Y CB -0.854 37.475 38.460 -0.218 0.000 0.968 22 Y HN 0.019 nan 8.280 nan 0.000 0.504 23 F N -0.310 119.578 119.950 -0.102 0.000 2.365 23 F HA -0.126 4.402 4.527 0.003 0.000 0.300 23 F C 2.103 177.825 175.800 -0.130 0.000 1.090 23 F CA 0.948 58.837 58.000 -0.184 0.000 1.408 23 F CB -0.493 38.527 39.000 0.034 0.000 1.060 23 F HN 0.081 nan 8.300 nan 0.000 0.534 24 L N -1.851 119.391 121.223 0.032 0.000 2.109 24 L HA -0.196 4.146 4.340 0.003 0.000 0.207 24 L C 1.732 178.491 176.870 -0.184 0.000 1.086 24 L CA 1.344 56.108 54.840 -0.127 0.000 0.760 24 L CB -0.602 41.264 42.059 -0.322 0.000 0.910 24 L HN 0.129 nan 8.230 nan 0.000 0.437 25 Y N -1.213 119.132 120.300 0.075 0.000 2.497 25 Y HA -0.025 4.527 4.550 0.003 0.000 0.265 25 Y C 2.413 178.336 175.900 0.039 0.000 1.111 25 Y CA 0.230 58.416 58.100 0.144 0.000 1.288 25 Y CB 0.118 38.638 38.460 0.099 0.000 1.082 25 Y HN 0.088 nan 8.280 nan 0.000 0.536 26 E N 0.835 121.012 120.200 -0.039 0.000 2.170 26 E HA 0.082 4.433 4.350 0.003 0.000 0.191 26 E C 1.495 178.109 176.600 0.022 0.000 0.981 26 E CA 0.601 56.907 56.400 -0.157 0.000 0.830 26 E CB -0.328 28.945 29.700 -0.712 0.000 0.775 26 E HN 0.242 nan 8.360 nan 0.000 0.470 27 G N 0.176 109.017 108.800 0.068 0.000 2.634 27 G HA2 0.093 4.055 3.960 0.003 0.000 0.255 27 G HA3 0.093 4.055 3.960 0.003 0.000 0.255 27 G C -0.410 174.593 174.900 0.173 0.000 1.205 27 G CA -0.430 44.744 45.100 0.124 0.000 0.884 27 G HN 0.091 nan 8.290 nan 0.000 0.549 28 D N 0.754 121.208 120.400 0.091 0.000 2.339 28 D HA 0.288 4.930 4.640 0.003 0.000 0.245 28 D C -1.502 174.678 176.300 -0.200 0.000 1.115 28 D CA -0.510 53.496 54.000 0.009 0.000 0.917 28 D CB 1.428 42.224 40.800 -0.006 0.000 1.192 28 D HN 0.139 nan 8.370 nan 0.000 0.428 29 P HA 0.167 nan 4.420 nan 0.000 0.279 29 P C -0.579 176.429 177.300 -0.486 0.000 1.276 29 P CA -0.564 62.108 63.100 -0.715 0.000 0.801 29 P CB 1.029 31.994 31.700 -1.225 0.000 1.127 30 V N 1.109 120.744 119.914 -0.464 0.000 2.370 30 V HA 0.385 4.507 4.120 0.003 0.000 0.279 30 V C 0.268 176.077 176.094 -0.476 0.000 1.029 30 V CA 0.149 62.258 62.300 -0.319 0.000 0.870 30 V CB 0.931 32.601 31.823 -0.254 0.000 0.984 30 V HN 0.874 nan 8.190 nan 0.000 0.451 31 T N 2.331 116.556 114.554 -0.547 0.000 2.916 31 T HA 0.668 5.020 4.350 0.003 0.000 0.298 31 T C -1.020 173.229 174.700 -0.752 0.000 1.031 31 T CA -0.731 61.046 62.100 -0.540 0.000 0.993 31 T CB 1.687 70.259 68.868 -0.493 0.000 1.045 31 T HN 0.622 nan 8.240 nan 0.000 0.454 32 H N 1.369 120.384 119.070 -0.092 0.000 2.954 32 H HA 0.448 5.006 4.556 0.003 0.000 0.361 32 H C -1.000 174.315 175.328 -0.021 0.000 1.122 32 H CA -0.641 55.374 56.048 -0.055 0.000 1.217 32 H CB 2.287 32.001 29.762 -0.080 0.000 1.776 32 H HN 0.669 nan 8.280 nan 0.000 0.533 33 E N 1.704 121.968 120.200 0.107 0.000 2.187 33 E HA 0.108 4.460 4.350 0.003 0.000 0.268 33 E C -0.128 176.486 176.600 0.024 0.000 0.896 33 E CA -0.771 55.699 56.400 0.116 0.000 0.766 33 E CB 2.074 31.854 29.700 0.134 0.000 1.142 33 E HN 0.622 nan 8.360 nan 0.000 0.408 34 N N 0.932 119.610 118.700 -0.036 0.000 2.681 34 N HA -0.182 4.560 4.740 0.003 0.000 0.259 34 N C -1.182 174.293 175.510 -0.059 0.000 1.066 34 N CA 0.841 53.744 53.050 -0.245 0.000 0.717 34 N CB -1.079 37.026 38.487 -0.637 0.000 0.885 34 N HN 0.342 nan 8.380 nan 0.000 0.547 35 V N -1.909 118.032 119.914 0.045 0.000 3.001 35 V HA 0.806 4.928 4.120 0.003 0.000 0.314 35 V C 0.041 176.277 176.094 0.237 0.000 1.099 35 V CA -1.036 61.336 62.300 0.120 0.000 0.989 35 V CB 2.377 34.283 31.823 0.139 0.000 1.040 35 V HN 0.214 nan 8.190 nan 0.000 0.434 36 K N 2.104 122.637 120.400 0.222 0.000 2.397 36 K HA 0.492 4.814 4.320 0.003 0.000 0.253 36 K C 0.141 176.672 176.600 -0.114 0.000 0.932 36 K CA 0.018 56.395 56.287 0.151 0.000 0.795 36 K CB 2.185 34.717 32.500 0.054 0.000 1.159 36 K HN 1.249 nan 8.250 nan 0.000 0.424 37 S N 1.311 116.732 115.700 -0.464 0.000 2.553 37 S HA -0.032 4.440 4.470 0.003 0.000 0.271 37 S C 1.035 175.364 174.600 -0.453 0.000 1.362 37 S CA 0.358 57.945 58.200 -1.022 0.000 1.010 37 S CB 0.464 63.252 63.200 -0.686 0.000 0.865 37 S HN 0.543 nan 8.310 nan 0.000 0.543 38 V N -3.176 116.500 119.914 -0.397 0.000 3.426 38 V HA 0.488 4.609 4.120 0.003 0.000 0.279 38 V C 0.066 176.066 176.094 -0.157 0.000 1.544 38 V CA 0.400 62.577 62.300 -0.205 0.000 1.017 38 V CB -0.181 31.553 31.823 -0.149 0.000 0.821 38 V HN 0.921 nan 8.190 nan 0.000 0.432 39 D N -0.278 120.013 120.400 -0.181 0.000 2.893 39 D HA 0.340 4.982 4.640 0.003 0.000 0.346 39 D C -1.906 174.321 176.300 -0.123 0.000 1.402 39 D CA 0.226 54.154 54.000 -0.121 0.000 0.815 39 D CB 1.556 42.301 40.800 -0.092 0.000 1.403 39 D HN 0.529 nan 8.370 nan 0.000 0.484 40 Q N 0.324 120.070 119.800 -0.090 0.000 2.479 40 Q HA 0.379 4.721 4.340 0.003 0.000 0.276 40 Q C -1.180 174.774 176.000 -0.076 0.000 0.989 40 Q CA -0.692 55.059 55.803 -0.086 0.000 0.864 40 Q CB 1.585 30.274 28.738 -0.082 0.000 1.444 40 Q HN 0.380 nan 8.270 nan 0.000 0.388 41 L N 1.979 123.151 121.223 -0.084 0.000 2.187 41 L HA 0.415 4.757 4.340 0.003 0.000 0.197 41 L C -0.106 176.709 176.870 -0.090 0.000 1.090 41 L CA 1.194 55.992 54.840 -0.071 0.000 0.781 41 L CB 0.268 42.294 42.059 -0.056 0.000 0.956 41 L HN 0.709 nan 8.230 nan 0.000 0.463 42 L N -1.075 120.055 121.223 -0.156 0.000 2.313 42 L HA 0.309 4.651 4.340 0.003 0.000 0.268 42 L C 1.547 178.285 176.870 -0.220 0.000 1.010 42 L CA -0.496 54.225 54.840 -0.198 0.000 0.814 42 L CB 1.620 43.490 42.059 -0.315 0.000 1.304 42 L HN -0.077 nan 8.230 nan 0.000 0.441 43 S N -0.811 114.815 115.700 -0.125 0.000 2.465 43 S HA -0.151 4.321 4.470 0.003 0.000 0.241 43 S C 1.269 175.853 174.600 -0.027 0.000 1.000 43 S CA 1.086 59.257 58.200 -0.050 0.000 0.964 43 S CB -0.451 62.761 63.200 0.020 0.000 0.763 43 S HN 0.707 nan 8.310 nan 0.000 0.512 44 H N 0.675 119.769 119.070 0.039 0.000 2.549 44 H HA 0.329 4.887 4.556 0.003 0.000 0.279 44 H C -0.469 174.896 175.328 0.061 0.000 1.018 44 H CA -0.081 56.000 56.048 0.055 0.000 1.175 44 H CB -0.240 29.559 29.762 0.062 0.000 1.485 44 H HN 0.476 nan 8.280 nan 0.000 0.543 45 D N 0.727 121.039 120.400 -0.147 0.000 2.414 45 D HA 0.561 5.203 4.640 0.003 0.000 0.241 45 D C -0.600 175.689 176.300 -0.018 0.000 1.008 45 D CA -0.871 53.098 54.000 -0.051 0.000 1.001 45 D CB 1.981 42.703 40.800 -0.130 0.000 1.277 45 D HN 0.127 nan 8.370 nan 0.000 0.538 46 L N -0.039 121.200 121.223 0.026 0.000 2.422 46 L HA 0.519 4.861 4.340 0.003 0.000 0.264 46 L C -0.804 176.070 176.870 0.006 0.000 0.984 46 L CA -0.967 53.868 54.840 -0.007 0.000 0.819 46 L CB 2.057 44.153 42.059 0.062 0.000 1.330 46 L HN 0.407 nan 8.230 nan 0.000 0.410 47 I N 1.742 122.234 120.570 -0.131 0.000 2.441 47 I HA 0.420 4.592 4.170 0.003 0.000 0.295 47 I C -1.309 174.672 176.117 -0.226 0.000 0.994 47 I CA -0.653 60.602 61.300 -0.076 0.000 1.144 47 I CB 1.787 39.736 38.000 -0.086 0.000 1.314 47 I HN 0.385 nan 8.210 nan 0.000 0.445 48 Y N 3.063 123.318 120.300 -0.075 0.000 2.391 48 Y HA 0.240 4.792 4.550 0.003 0.000 0.341 48 Y C 0.209 176.058 175.900 -0.085 0.000 0.965 48 Y CA -1.091 56.959 58.100 -0.083 0.000 1.067 48 Y CB 1.375 39.769 38.460 -0.109 0.000 1.199 48 Y HN 0.460 nan 8.280 nan 0.000 0.450 49 N N 3.156 121.872 118.700 0.026 0.000 2.895 49 N HA 0.338 5.080 4.740 0.003 0.000 0.277 49 N C -1.448 174.047 175.510 -0.025 0.000 1.185 49 N CA -0.135 52.913 53.050 -0.003 0.000 1.106 49 N CB -0.158 38.315 38.487 -0.024 0.000 1.422 49 N HN 0.424 nan 8.380 nan 0.000 0.521 50 V N -1.079 118.805 119.914 -0.050 0.000 3.040 50 V HA 0.755 4.876 4.120 0.003 0.000 0.312 50 V C 0.050 176.085 176.094 -0.097 0.000 1.115 50 V CA -0.932 61.245 62.300 -0.206 0.000 0.998 50 V CB 1.645 33.031 31.823 -0.728 0.000 1.042 50 V HN 0.241 nan 8.190 nan 0.000 0.433 51 S N 0.285 115.894 115.700 -0.151 0.000 2.689 51 S HA 1.035 5.507 4.470 0.003 0.000 0.306 51 S C 0.100 174.395 174.600 -0.510 0.000 1.104 51 S CA 0.003 57.986 58.200 -0.361 0.000 0.973 51 S CB 1.761 64.826 63.200 -0.225 0.000 1.121 51 S HN 1.726 nan 8.310 nan 0.000 0.523 52 G N 0.877 109.117 108.800 -0.933 0.000 2.441 52 G HA2 0.539 4.501 3.960 0.003 0.000 0.294 52 G HA3 0.539 4.501 3.960 0.003 0.000 0.294 52 G C -3.481 171.152 174.900 -0.446 0.000 1.393 52 G CA -0.808 43.949 45.100 -0.572 0.000 0.796 52 G HN 0.463 nan 8.290 nan 0.000 0.494 53 P HA 0.204 nan 4.420 nan 0.000 0.275 53 P C -0.067 177.244 177.300 0.018 0.000 1.227 53 P CA 0.140 63.194 63.100 -0.076 0.000 0.781 53 P CB 0.915 32.600 31.700 -0.025 0.000 0.906 54 N N -1.008 117.682 118.700 -0.017 0.000 2.965 54 N HA -0.210 4.532 4.740 0.003 0.000 0.232 54 N C -0.112 175.497 175.510 0.165 0.000 0.913 54 N CA 1.636 54.692 53.050 0.009 0.000 0.981 54 N CB -1.948 36.471 38.487 -0.114 0.000 1.077 54 N HN 0.750 nan 8.380 nan 0.000 0.589 55 Y N -1.264 119.066 120.300 0.049 0.000 2.609 55 Y HA 0.614 5.166 4.550 0.003 0.000 0.336 55 Y C -0.697 175.219 175.900 0.026 0.000 1.129 55 Y CA -0.776 57.362 58.100 0.063 0.000 1.040 55 Y CB 0.859 39.390 38.460 0.118 0.000 1.310 55 Y HN -0.073 nan 8.280 nan 0.000 0.460 56 D N -0.688 119.788 120.400 0.127 0.000 2.602 56 D HA 0.255 4.897 4.640 0.003 0.000 0.265 56 D C -0.908 175.451 176.300 0.097 0.000 1.454 56 D CA -0.316 53.693 54.000 0.016 0.000 0.795 56 D CB 0.573 41.353 40.800 -0.033 0.000 1.140 56 D HN 0.306 nan 8.370 nan 0.000 0.486 57 K N 0.747 121.270 120.400 0.206 0.000 2.553 57 K HA 0.505 4.827 4.320 0.003 0.000 0.250 57 K C -1.822 174.839 176.600 0.101 0.000 0.953 57 K CA -0.681 55.673 56.287 0.112 0.000 0.800 57 K CB 2.805 35.337 32.500 0.054 0.000 1.243 57 K HN 0.132 nan 8.250 nan 0.000 0.435 58 L N 1.556 122.801 121.223 0.037 0.000 2.386 58 L HA 0.573 4.915 4.340 0.003 0.000 0.271 58 L C -0.992 175.842 176.870 -0.059 0.000 0.993 58 L CA -0.251 54.528 54.840 -0.102 0.000 0.819 58 L CB 1.644 43.624 42.059 -0.131 0.000 1.294 58 L HN 0.559 nan 8.230 nan 0.000 0.414 59 K N 2.614 122.920 120.400 -0.158 0.000 2.345 59 K HA 0.593 4.915 4.320 0.003 0.000 0.255 59 K C -1.352 175.156 176.600 -0.154 0.000 0.934 59 K CA -0.436 55.787 56.287 -0.106 0.000 0.801 59 K CB 1.794 34.212 32.500 -0.137 0.000 1.137 59 K HN 0.740 nan 8.250 nan 0.000 0.424 60 T N 2.487 117.008 114.554 -0.054 0.000 2.807 60 T HA 0.295 4.647 4.350 0.003 0.000 0.279 60 T C -1.172 173.511 174.700 -0.028 0.000 0.993 60 T CA -0.563 61.490 62.100 -0.078 0.000 0.970 60 T CB 1.008 69.851 68.868 -0.042 0.000 0.950 60 T HN 0.622 nan 8.240 nan 0.000 0.441 61 E N 4.085 124.245 120.200 -0.067 0.000 2.134 61 E HA 0.464 4.816 4.350 0.003 0.000 0.278 61 E C -0.377 176.347 176.600 0.207 0.000 0.959 61 E CA -0.470 55.989 56.400 0.100 0.000 0.783 61 E CB 1.474 31.225 29.700 0.085 0.000 1.095 61 E HN 0.537 nan 8.360 nan 0.000 0.399 62 L N 2.306 123.670 121.223 0.235 0.000 2.635 62 L HA 0.306 4.648 4.340 0.003 0.000 0.250 62 L C 1.848 178.822 176.870 0.175 0.000 1.117 62 L CA -0.507 54.453 54.840 0.199 0.000 0.834 62 L CB 0.324 42.501 42.059 0.196 0.000 1.544 62 L HN 0.472 nan 8.230 nan 0.000 0.511 63 K N -0.045 120.430 120.400 0.125 0.000 2.044 63 K HA -0.181 4.141 4.320 0.003 0.000 0.210 63 K C -0.068 176.552 176.600 0.033 0.000 1.049 63 K CA 1.986 58.310 56.287 0.062 0.000 0.927 63 K CB 0.081 32.612 32.500 0.052 0.000 0.713 63 K HN 0.822 nan 8.250 nan 0.000 0.443 64 N N -3.193 115.561 118.700 0.089 0.000 3.339 64 N HA -0.109 4.633 4.740 0.003 0.000 0.275 64 N C -0.016 175.585 175.510 0.151 0.000 1.514 64 N CA -0.605 52.505 53.050 0.099 0.000 0.879 64 N CB 0.403 38.918 38.487 0.048 0.000 1.557 64 N HN -0.045 nan 8.380 nan 0.000 0.524 65 Q N -0.257 119.624 119.800 0.134 0.000 2.077 65 Q HA -0.228 4.114 4.340 0.003 0.000 0.206 65 Q C 0.503 176.548 176.000 0.075 0.000 0.989 65 Q CA 2.296 58.162 55.803 0.106 0.000 0.853 65 Q CB -0.166 28.618 28.738 0.077 0.000 0.907 65 Q HN 0.641 nan 8.270 nan 0.000 0.418 66 E N 0.502 120.735 120.200 0.056 0.000 2.085 66 E HA -0.197 4.155 4.350 0.003 0.000 0.194 66 E C 1.855 178.478 176.600 0.038 0.000 0.994 66 E CA 1.741 58.161 56.400 0.033 0.000 0.801 66 E CB -0.222 29.489 29.700 0.018 0.000 0.743 66 E HN 0.445 nan 8.360 nan 0.000 0.453 67 M N -0.233 119.414 119.600 0.079 0.000 2.099 67 M HA -0.148 4.333 4.480 0.003 0.000 0.262 67 M C 2.127 178.544 176.300 0.194 0.000 1.067 67 M CA 1.783 57.161 55.300 0.131 0.000 1.124 67 M CB -0.061 32.646 32.600 0.177 0.000 1.353 67 M HN 0.195 nan 8.290 nan 0.000 0.410 68 A N -0.550 122.376 122.820 0.176 0.000 1.883 68 A HA -0.228 4.094 4.320 0.003 0.000 0.217 68 A C 2.201 179.860 177.584 0.125 0.000 1.186 68 A CA 2.496 54.637 52.037 0.173 0.000 0.624 68 A CB -1.583 17.485 19.000 0.114 0.000 0.822 68 A HN 0.631 nan 8.150 nan 0.000 0.444 69 T N -1.236 113.357 114.554 0.066 0.000 2.881 69 T HA -0.076 4.276 4.350 0.003 0.000 0.270 69 T C 1.775 176.467 174.700 -0.014 0.000 1.068 69 T CA 1.367 63.481 62.100 0.024 0.000 1.131 69 T CB -0.426 68.447 68.868 0.008 0.000 0.871 69 T HN 0.344 nan 8.240 nan 0.000 0.479 70 L N -0.943 120.242 121.223 -0.064 0.000 2.046 70 L HA 0.043 4.385 4.340 0.003 0.000 0.208 70 L C 1.775 178.442 176.870 -0.339 0.000 1.077 70 L CA 1.764 56.453 54.840 -0.251 0.000 0.747 70 L CB -0.307 41.495 42.059 -0.430 0.000 0.896 70 L HN 0.342 nan 8.230 nan 0.000 0.432 71 F N -0.542 119.441 119.950 0.055 0.000 2.746 71 F HA 0.042 4.570 4.527 0.003 0.000 0.297 71 F C 2.180 178.023 175.800 0.071 0.000 1.113 71 F CA 0.135 58.181 58.000 0.078 0.000 1.367 71 F CB -0.268 38.799 39.000 0.112 0.000 1.111 71 F HN -0.041 nan 8.300 nan 0.000 0.590 72 K N 0.788 121.294 120.400 0.176 0.000 2.032 72 K HA -0.242 4.080 4.320 0.003 0.000 0.218 72 K C 0.860 177.489 176.600 0.049 0.000 1.054 72 K CA 2.406 58.740 56.287 0.079 0.000 0.941 72 K CB -0.194 32.322 32.500 0.027 0.000 0.720 72 K HN 0.070 nan 8.250 nan 0.000 0.449 73 D N 0.203 120.631 120.400 0.047 0.000 2.325 73 D HA 0.034 4.676 4.640 0.003 0.000 0.225 73 D C -0.333 176.009 176.300 0.069 0.000 1.096 73 D CA 0.354 54.376 54.000 0.036 0.000 0.844 73 D CB 0.381 41.190 40.800 0.015 0.000 0.925 73 D HN 0.058 nan 8.370 nan 0.000 0.513 74 K N 1.095 121.574 120.400 0.131 0.000 2.098 74 K HA 0.252 4.574 4.320 0.003 0.000 0.261 74 K C 0.248 176.966 176.600 0.197 0.000 0.987 74 K CA -0.534 55.855 56.287 0.171 0.000 0.916 74 K CB 0.730 33.377 32.500 0.244 0.000 1.039 74 K HN -0.147 nan 8.250 nan 0.000 0.455 75 N N 1.374 120.173 118.700 0.166 0.000 2.458 75 N HA 0.217 4.959 4.740 0.003 0.000 0.270 75 N C -0.440 175.198 175.510 0.213 0.000 1.102 75 N CA -0.266 52.875 53.050 0.152 0.000 0.967 75 N CB 0.993 39.529 38.487 0.081 0.000 1.078 75 N HN 0.342 nan 8.380 nan 0.000 0.471 76 V N -1.073 118.957 119.914 0.193 0.000 3.158 76 V HA 0.603 4.725 4.120 0.003 0.000 0.311 76 V C -0.747 175.413 176.094 0.109 0.000 1.181 76 V CA -1.047 61.347 62.300 0.157 0.000 1.054 76 V CB 2.528 34.390 31.823 0.066 0.000 1.085 76 V HN 0.318 nan 8.190 nan 0.000 0.446 77 D N 0.714 121.157 120.400 0.072 0.000 2.252 77 D HA 0.728 5.370 4.640 0.003 0.000 0.245 77 D C -0.805 175.462 176.300 -0.054 0.000 1.009 77 D CA -0.038 54.002 54.000 0.067 0.000 0.870 77 D CB 2.505 43.378 40.800 0.121 0.000 1.251 77 D HN 0.617 nan 8.370 nan 0.000 0.460 78 I N 1.352 121.888 120.570 -0.057 0.000 2.509 78 I HA 0.310 4.482 4.170 0.003 0.000 0.293 78 I C -1.326 174.775 176.117 -0.026 0.000 1.020 78 I CA -0.953 60.281 61.300 -0.110 0.000 1.088 78 I CB 1.920 39.801 38.000 -0.199 0.000 1.267 78 I HN 0.215 nan 8.210 nan 0.000 0.430 79 Y N 4.719 124.927 120.300 -0.152 0.000 2.301 79 Y HA 0.707 5.259 4.550 0.003 0.000 0.325 79 Y C -0.460 175.330 175.900 -0.185 0.000 1.103 79 Y CA -0.683 57.327 58.100 -0.150 0.000 1.182 79 Y CB 1.593 39.989 38.460 -0.106 0.000 1.139 79 Y HN 0.593 nan 8.280 nan 0.000 0.443 80 G N 2.520 111.218 108.800 -0.169 0.000 2.690 80 G HA2 0.535 4.497 3.960 0.003 0.000 0.291 80 G HA3 0.535 4.497 3.960 0.003 0.000 0.291 80 G C -2.042 172.734 174.900 -0.206 0.000 1.403 80 G CA -0.898 44.129 45.100 -0.121 0.000 0.864 80 G HN 0.348 nan 8.290 nan 0.000 0.480 81 V N 2.350 122.205 119.914 -0.099 0.000 2.334 81 V HA 0.310 4.432 4.120 0.003 0.000 0.267 81 V C 0.151 176.214 176.094 -0.052 0.000 1.040 81 V CA -0.697 61.553 62.300 -0.084 0.000 0.866 81 V CB 0.645 32.504 31.823 0.059 0.000 1.019 81 V HN 0.819 nan 8.190 nan 0.000 0.468 82 E N 6.249 126.350 120.200 -0.165 0.000 2.283 82 E HA 0.387 4.739 4.350 0.003 0.000 0.267 82 E C -1.110 175.362 176.600 -0.214 0.000 1.045 82 E CA -0.563 55.676 56.400 -0.270 0.000 0.884 82 E CB 1.886 31.276 29.700 -0.517 0.000 1.106 82 E HN 0.612 nan 8.360 nan 0.000 0.408 83 Y N -0.803 119.238 120.300 -0.432 0.000 2.576 83 Y HA 0.539 5.091 4.550 0.003 0.000 0.346 83 Y C -0.590 174.934 175.900 -0.626 0.000 1.018 83 Y CA -1.134 56.745 58.100 -0.367 0.000 1.050 83 Y CB 0.872 39.269 38.460 -0.104 0.000 1.280 83 Y HN 0.353 nan 8.280 nan 0.000 0.474 84 Y N -0.676 119.654 120.300 0.049 0.000 2.594 84 Y HA 0.160 4.712 4.550 0.003 0.000 0.283 84 Y C 1.090 177.017 175.900 0.044 0.000 1.140 84 Y CA 0.391 58.462 58.100 -0.048 0.000 1.261 84 Y CB -0.311 38.144 38.460 -0.010 0.000 1.358 84 Y HN 0.750 nan 8.280 nan 0.000 0.513 85 H N 3.151 122.347 119.070 0.210 0.000 3.107 85 H HA 0.039 4.597 4.556 0.003 0.000 0.301 85 H C 0.419 175.788 175.328 0.068 0.000 0.981 85 H CA 0.670 56.779 56.048 0.101 0.000 1.443 85 H CB 0.056 29.866 29.762 0.080 0.000 1.479 85 H HN 0.492 nan 8.280 nan 0.000 0.564 86 L N 3.169 124.079 121.223 -0.521 0.000 4.089 86 L HA -0.268 4.074 4.340 0.003 0.000 0.408 86 L C 0.349 176.763 176.870 -0.760 0.000 1.184 86 L CA 0.180 54.577 54.840 -0.739 0.000 0.947 86 L CB -2.339 39.435 42.059 -0.475 0.000 2.066 86 L HN 0.563 nan 8.230 nan 0.000 0.851 87 c N 1.375 119.601 118.600 -0.623 0.000 2.325 87 c HA 0.623 5.195 4.570 0.003 0.000 0.347 87 c C 0.146 173.863 174.090 -0.621 0.000 1.263 87 c CA -0.259 55.751 56.329 -0.532 0.000 1.806 87 c CB -0.235 41.922 42.510 -0.589 0.000 2.405 87 c HN 0.217 nan 8.230 nan 0.000 0.537 88 Y N 5.125 125.403 120.300 -0.038 0.000 2.425 88 Y HA 0.560 5.112 4.550 0.003 0.000 0.344 88 Y C 0.342 176.207 175.900 -0.059 0.000 0.969 88 Y CA -0.831 57.249 58.100 -0.033 0.000 1.052 88 Y CB 1.565 40.021 38.460 -0.007 0.000 1.215 88 Y HN 0.693 nan 8.280 nan 0.000 0.451 89 L N 0.649 121.937 121.223 0.107 0.000 2.753 89 L HA 0.537 4.879 4.340 0.003 0.000 0.238 89 L C -0.525 176.358 176.870 0.022 0.000 1.028 89 L CA 0.318 55.172 54.840 0.024 0.000 0.966 89 L CB 1.223 43.270 42.059 -0.022 0.000 1.681 89 L HN 0.699 nan 8.230 nan 0.000 0.511 90 C N 0.027 119.350 119.300 0.038 0.000 3.241 90 C HA 0.237 4.699 4.460 0.003 0.000 0.348 90 C C 1.173 176.178 174.990 0.026 0.000 1.180 90 C CA -0.183 58.845 59.018 0.018 0.000 1.273 90 C CB 1.722 29.465 27.740 0.005 0.000 1.620 90 C HN 0.692 nan 8.230 nan 0.000 0.510 91 E N 1.747 121.951 120.200 0.008 0.000 2.204 91 E HA -0.156 4.196 4.350 0.003 0.000 0.195 91 E C 0.584 177.190 176.600 0.012 0.000 0.990 91 E CA 1.361 57.763 56.400 0.004 0.000 0.821 91 E CB -0.072 29.622 29.700 -0.010 0.000 0.750 91 E HN 0.654 nan 8.360 nan 0.000 0.477 92 N N 0.843 119.549 118.700 0.010 0.000 2.299 92 N HA 0.129 4.871 4.740 0.003 0.000 0.187 92 N C -0.234 175.286 175.510 0.017 0.000 1.099 92 N CA 0.514 53.570 53.050 0.010 0.000 0.867 92 N CB 0.894 39.383 38.487 0.002 0.000 0.974 92 N HN 0.153 nan 8.380 nan 0.000 0.477 93 A N 0.995 123.830 122.820 0.025 0.000 2.302 93 A HA 0.258 4.580 4.320 0.003 0.000 0.295 93 A C 0.782 178.393 177.584 0.044 0.000 1.235 93 A CA -0.322 51.734 52.037 0.031 0.000 0.876 93 A CB 0.496 19.515 19.000 0.031 0.000 1.133 93 A HN 0.099 nan 8.150 nan 0.000 0.533 94 E N 1.753 121.977 120.200 0.039 0.000 2.481 94 E HA 0.040 4.392 4.350 0.003 0.000 0.198 94 E C -0.031 176.599 176.600 0.050 0.000 1.027 94 E CA 0.216 56.642 56.400 0.043 0.000 0.900 94 E CB 0.406 30.123 29.700 0.028 0.000 0.993 94 E HN 0.669 nan 8.360 nan 0.000 0.482 95 R N 1.370 121.906 120.500 0.061 0.000 2.886 95 R HA 0.191 4.533 4.340 0.003 0.000 0.306 95 R C -0.457 175.932 176.300 0.148 0.000 1.300 95 R CA -0.143 56.013 56.100 0.092 0.000 1.441 95 R CB 1.022 31.360 30.300 0.065 0.000 1.328 95 R HN -0.028 nan 8.270 nan 0.000 0.629 96 S N -0.345 115.429 115.700 0.123 0.000 2.718 96 S HA 0.880 5.352 4.470 0.003 0.000 0.300 96 S C -0.106 174.509 174.600 0.024 0.000 1.117 96 S CA -0.858 57.390 58.200 0.079 0.000 1.002 96 S CB 2.371 65.568 63.200 -0.005 0.000 1.092 96 S HN 0.309 nan 8.310 nan 0.000 0.542 97 A N -0.212 122.465 122.820 -0.239 0.000 2.498 97 A HA 0.771 5.092 4.320 0.003 0.000 0.298 97 A C -0.898 176.280 177.584 -0.676 0.000 1.075 97 A CA -0.732 50.922 52.037 -0.640 0.000 0.714 97 A CB 1.059 19.450 19.000 -1.014 0.000 1.299 97 A HN 0.957 nan 8.150 nan 0.000 0.407 98 c N 1.004 119.051 118.600 -0.922 0.000 2.712 98 c HA 0.860 5.432 4.570 0.003 0.000 0.308 98 c C -0.270 173.387 174.090 -0.722 0.000 1.201 98 c CA -0.382 55.416 56.329 -0.885 0.000 1.554 98 c CB 0.802 42.550 42.510 -1.270 0.000 2.117 98 c HN 0.899 nan 8.230 nan 0.000 0.480 99 I N -0.854 119.460 120.570 -0.426 0.000 3.279 99 I HA 0.735 4.907 4.170 0.003 0.000 0.315 99 I C -1.920 174.077 176.117 -0.200 0.000 1.187 99 I CA -0.895 60.305 61.300 -0.168 0.000 0.953 99 I CB 1.800 39.713 38.000 -0.144 0.000 1.279 99 I HN 0.521 nan 8.210 nan 0.000 0.465 100 Y N 1.365 121.742 120.300 0.127 0.000 2.409 100 Y HA 0.676 5.228 4.550 0.003 0.000 0.343 100 Y C 1.065 177.019 175.900 0.089 0.000 0.973 100 Y CA 0.601 58.775 58.100 0.124 0.000 1.064 100 Y CB 1.775 40.318 38.460 0.138 0.000 1.207 100 Y HN 1.088 nan 8.280 nan 0.000 0.452 101 G N 1.847 110.765 108.800 0.197 0.000 2.634 101 G HA2 -0.083 3.879 3.960 0.003 0.000 0.309 101 G HA3 -0.083 3.879 3.960 0.003 0.000 0.309 101 G C 1.044 175.932 174.900 -0.019 0.000 1.265 101 G CA 0.519 45.668 45.100 0.083 0.000 0.998 101 G HN 1.992 nan 8.290 nan 0.000 0.551 102 G N -2.747 106.021 108.800 -0.054 0.000 2.179 102 G HA2 0.102 4.064 3.960 0.003 0.000 0.257 102 G HA3 0.102 4.064 3.960 0.003 0.000 0.257 102 G C 0.268 175.081 174.900 -0.145 0.000 1.010 102 G CA 1.068 46.114 45.100 -0.090 0.000 0.736 102 G HN 1.789 nan 8.290 nan 0.000 0.513 103 V N 1.127 120.901 119.914 -0.234 0.000 2.459 103 V HA 0.854 4.976 4.120 0.003 0.000 0.295 103 V C 0.478 176.302 176.094 -0.450 0.000 1.029 103 V CA 0.263 62.315 62.300 -0.414 0.000 0.874 103 V CB 1.873 33.280 31.823 -0.692 0.000 0.985 103 V HN 0.912 nan 8.190 nan 0.000 0.438 104 T N 0.982 115.362 114.554 -0.290 0.000 2.933 104 T HA 0.459 4.811 4.350 0.003 0.000 0.305 104 T C -0.565 174.159 174.700 0.040 0.000 1.092 104 T CA -0.973 61.068 62.100 -0.098 0.000 1.008 104 T CB 1.425 70.278 68.868 -0.025 0.000 1.102 104 T HN 0.433 nan 8.240 nan 0.000 0.469 105 N N 1.842 120.679 118.700 0.228 0.000 2.407 105 N HA -0.016 4.726 4.740 0.003 0.000 0.250 105 N C 1.038 176.647 175.510 0.164 0.000 1.236 105 N CA -0.106 53.098 53.050 0.257 0.000 0.879 105 N CB 0.592 39.226 38.487 0.246 0.000 1.088 105 N HN 0.723 nan 8.380 nan 0.000 0.450 106 H N 1.788 120.924 119.070 0.110 0.000 2.307 106 H HA -0.009 4.549 4.556 0.003 0.000 0.303 106 H C -0.275 175.102 175.328 0.082 0.000 1.073 106 H CA 0.701 56.800 56.048 0.085 0.000 1.338 106 H CB 0.318 30.124 29.762 0.073 0.000 1.389 106 H HN 0.620 nan 8.280 nan 0.000 0.503 107 E N 0.441 120.737 120.200 0.161 0.000 2.905 107 E HA -0.069 4.283 4.350 0.003 0.000 0.240 107 E C 0.481 177.097 176.600 0.026 0.000 0.990 107 E CA 0.563 57.027 56.400 0.106 0.000 0.954 107 E CB -0.283 29.483 29.700 0.109 0.000 0.908 107 E HN 0.732 nan 8.360 nan 0.000 0.532 108 G N 4.290 113.091 108.800 0.001 0.000 2.321 108 G HA2 -0.349 3.613 3.960 0.003 0.000 0.287 108 G HA3 -0.349 3.613 3.960 0.003 0.000 0.287 108 G C 0.540 175.441 174.900 0.001 0.000 1.018 108 G CA 0.804 45.908 45.100 0.008 0.000 0.855 108 G HN 0.667 nan 8.290 nan 0.000 0.507 109 N N -1.015 117.663 118.700 -0.037 0.000 2.205 109 N HA 0.127 4.869 4.740 0.003 0.000 0.201 109 N C 0.632 176.137 175.510 -0.009 0.000 1.128 109 N CA 0.058 53.095 53.050 -0.022 0.000 0.867 109 N CB 0.147 38.616 38.487 -0.030 0.000 0.996 109 N HN 0.727 nan 8.380 nan 0.000 0.503 110 H N -0.373 118.632 119.070 -0.109 0.000 2.505 110 H HA 0.503 5.061 4.556 0.003 0.000 0.355 110 H C -0.730 174.576 175.328 -0.037 0.000 1.179 110 H CA -0.176 55.824 56.048 -0.079 0.000 1.343 110 H CB 0.690 30.395 29.762 -0.095 0.000 1.501 110 H HN -0.024 nan 8.280 nan 0.000 0.569 111 L N 3.411 124.382 121.223 -0.420 0.000 2.385 111 L HA 0.184 4.526 4.340 0.003 0.000 0.273 111 L C 0.954 177.709 176.870 -0.192 0.000 0.990 111 L CA -0.822 53.886 54.840 -0.220 0.000 0.821 111 L CB 2.082 44.020 42.059 -0.202 0.000 1.279 111 L HN 0.743 nan 8.230 nan 0.000 0.412 112 E N 2.651 122.851 120.200 -0.000 0.000 2.049 112 E HA -0.090 4.261 4.350 0.003 0.000 0.198 112 E C 0.316 176.920 176.600 0.007 0.000 1.007 112 E CA 1.572 58.004 56.400 0.053 0.000 0.809 112 E CB 0.042 29.769 29.700 0.046 0.000 0.749 112 E HN 0.450 nan 8.360 nan 0.000 0.450 113 I N 1.324 121.879 120.570 -0.025 0.000 2.441 113 I HA 0.243 4.415 4.170 0.003 0.000 0.295 113 I C -2.363 173.721 176.117 -0.055 0.000 0.994 113 I CA -2.571 58.715 61.300 -0.024 0.000 1.144 113 I CB 1.562 39.555 38.000 -0.012 0.000 1.314 113 I HN -0.262 nan 8.210 nan 0.000 0.445 114 P HA -0.043 nan 4.420 nan 0.000 0.264 114 P C -0.609 176.663 177.300 -0.047 0.000 1.183 114 P CA -0.048 63.018 63.100 -0.056 0.000 0.763 114 P CB 0.409 32.095 31.700 -0.024 0.000 0.807 115 K N 3.786 124.154 120.400 -0.054 0.000 2.276 115 K HA 0.174 4.496 4.320 0.003 0.000 0.283 115 K C -0.113 176.464 176.600 -0.038 0.000 1.044 115 K CA -0.033 56.228 56.287 -0.044 0.000 0.944 115 K CB 0.447 32.920 32.500 -0.046 0.000 1.012 115 K HN 0.354 nan 8.250 nan 0.000 0.472 116 K N 4.686 125.063 120.400 -0.038 0.000 2.185 116 K HA 0.420 4.742 4.320 0.003 0.000 0.269 116 K C -0.214 176.351 176.600 -0.059 0.000 0.987 116 K CA -0.535 55.726 56.287 -0.043 0.000 0.865 116 K CB 1.080 33.557 32.500 -0.039 0.000 1.090 116 K HN 0.488 nan 8.250 nan 0.000 0.450 117 I N 2.942 123.467 120.570 -0.076 0.000 2.418 117 I HA 0.179 4.350 4.170 0.003 0.000 0.287 117 I C -0.142 175.873 176.117 -0.170 0.000 1.008 117 I CA -1.187 60.053 61.300 -0.100 0.000 1.104 117 I CB 1.960 39.916 38.000 -0.075 0.000 1.264 117 I HN 0.179 nan 8.210 nan 0.000 0.438 118 V N 7.306 127.113 119.914 -0.178 0.000 2.508 118 V HA 0.126 4.248 4.120 0.003 0.000 0.281 118 V C 0.174 176.061 176.094 -0.345 0.000 1.041 118 V CA -0.197 61.955 62.300 -0.247 0.000 1.016 118 V CB 1.558 33.274 31.823 -0.179 0.000 0.984 118 V HN 0.390 nan 8.190 nan 0.000 0.478 119 V N 6.714 126.286 119.914 -0.570 0.000 2.347 119 V HA 0.327 4.449 4.120 0.003 0.000 0.280 119 V C 0.241 175.998 176.094 -0.562 0.000 1.021 119 V CA -0.910 60.977 62.300 -0.687 0.000 0.847 119 V CB 1.393 32.475 31.823 -1.235 0.000 0.990 119 V HN 0.763 nan 8.190 nan 0.000 0.444 120 K N 4.042 124.199 120.400 -0.404 0.000 2.284 120 K HA 0.498 4.820 4.320 0.003 0.000 0.287 120 K C -0.827 175.550 176.600 -0.372 0.000 1.081 120 K CA -0.258 55.830 56.287 -0.332 0.000 0.910 120 K CB 1.361 33.686 32.500 -0.291 0.000 1.088 120 K HN 0.480 nan 8.250 nan 0.000 0.478 121 V N 2.606 122.356 119.914 -0.273 0.000 2.398 121 V HA 0.233 4.355 4.120 0.003 0.000 0.286 121 V C -0.123 175.798 176.094 -0.290 0.000 1.026 121 V CA -0.654 61.480 62.300 -0.278 0.000 0.868 121 V CB 1.665 33.437 31.823 -0.084 0.000 0.982 121 V HN 0.674 nan 8.190 nan 0.000 0.443 122 S N 5.394 120.843 115.700 -0.418 0.000 2.537 122 S HA 0.774 5.246 4.470 0.003 0.000 0.301 122 S C -0.515 173.956 174.600 -0.216 0.000 1.092 122 S CA -0.491 57.536 58.200 -0.289 0.000 1.048 122 S CB 1.415 64.435 63.200 -0.301 0.000 1.053 122 S HN 0.548 nan 8.310 nan 0.000 0.501 123 I N 1.749 122.253 120.570 -0.110 0.000 2.512 123 I HA 0.286 4.458 4.170 0.003 0.000 0.287 123 I C -0.865 175.250 176.117 -0.003 0.000 1.069 123 I CA -0.551 60.712 61.300 -0.062 0.000 1.056 123 I CB 1.811 39.799 38.000 -0.020 0.000 1.229 123 I HN 0.533 nan 8.210 nan 0.000 0.429 124 D N 5.282 125.695 120.400 0.023 0.000 2.708 124 D HA -0.206 4.436 4.640 0.003 0.000 0.236 124 D C 1.154 177.468 176.300 0.022 0.000 1.146 124 D CA 1.720 55.740 54.000 0.034 0.000 0.662 124 D CB -0.763 40.062 40.800 0.041 0.000 1.059 124 D HN 1.197 nan 8.370 nan 0.000 0.428 125 G N -0.396 108.419 108.800 0.026 0.000 2.241 125 G HA2 -0.325 3.636 3.960 0.003 0.000 0.244 125 G HA3 -0.325 3.636 3.960 0.003 0.000 0.244 125 G C 0.476 175.380 174.900 0.007 0.000 0.998 125 G CA 0.313 45.428 45.100 0.026 0.000 0.621 125 G HN 0.808 nan 8.290 nan 0.000 0.519 126 I N -1.054 119.511 120.570 -0.009 0.000 2.377 126 I HA 0.723 4.895 4.170 0.003 0.000 0.293 126 I C 0.157 176.244 176.117 -0.050 0.000 0.987 126 I CA -1.065 60.222 61.300 -0.022 0.000 1.185 126 I CB 1.780 39.772 38.000 -0.014 0.000 1.341 126 I HN 0.088 nan 8.210 nan 0.000 0.455 127 Q N 4.612 124.374 119.800 -0.063 0.000 2.431 127 Q HA 0.152 4.494 4.340 0.003 0.000 0.234 127 Q C 0.178 176.138 176.000 -0.066 0.000 1.203 127 Q CA -0.083 55.663 55.803 -0.095 0.000 0.902 127 Q CB 0.616 29.292 28.738 -0.104 0.000 1.455 127 Q HN 0.941 nan 8.270 nan 0.000 0.515 128 S N 3.564 119.229 115.700 -0.057 0.000 2.548 128 S HA 0.187 4.658 4.470 0.003 0.000 0.215 128 S C 0.096 174.688 174.600 -0.014 0.000 0.976 128 S CA -0.349 57.834 58.200 -0.028 0.000 0.908 128 S CB -0.071 63.122 63.200 -0.012 0.000 0.781 128 S HN 0.575 nan 8.310 nan 0.000 0.519 129 L N -2.067 119.143 121.223 -0.021 0.000 2.653 129 L HA 0.837 5.179 4.340 0.003 0.000 0.257 129 L C -1.462 175.416 176.870 0.013 0.000 0.969 129 L CA -0.964 53.889 54.840 0.023 0.000 0.869 129 L CB 1.287 43.400 42.059 0.089 0.000 1.439 129 L HN -0.126 nan 8.230 nan 0.000 0.414 130 S N 1.810 117.526 115.700 0.027 0.000 2.536 130 S HA 0.956 5.428 4.470 0.003 0.000 0.287 130 S C -1.133 173.492 174.600 0.043 0.000 1.101 130 S CA -0.336 57.831 58.200 -0.055 0.000 0.950 130 S CB 1.344 64.480 63.200 -0.107 0.000 1.056 130 S HN 0.881 nan 8.310 nan 0.000 0.481 131 F N -0.611 119.214 119.950 -0.208 0.000 2.664 131 F HA 0.713 5.242 4.527 0.003 0.000 0.317 131 F C -1.169 174.468 175.800 -0.273 0.000 1.108 131 F CA -1.133 56.682 58.000 -0.308 0.000 0.957 131 F CB 0.820 39.430 39.000 -0.650 0.000 1.365 131 F HN 0.264 nan 8.300 nan 0.000 0.475 132 D N 2.142 122.455 120.400 -0.145 0.000 2.185 132 D HA 0.593 5.235 4.640 0.003 0.000 0.247 132 D C -0.266 175.994 176.300 -0.067 0.000 1.027 132 D CA -0.024 53.878 54.000 -0.163 0.000 0.861 132 D CB 2.636 43.389 40.800 -0.077 0.000 1.202 132 D HN 0.755 nan 8.370 nan 0.000 0.453 133 I N -2.502 118.014 120.570 -0.090 0.000 3.170 133 I HA 0.646 4.818 4.170 0.003 0.000 0.312 133 I C -0.537 175.575 176.117 -0.008 0.000 1.085 133 I CA -0.816 60.489 61.300 0.009 0.000 0.999 133 I CB 2.346 40.368 38.000 0.037 0.000 1.233 133 I HN 0.096 nan 8.210 nan 0.000 0.467 134 E N 0.289 120.500 120.200 0.019 0.000 2.366 134 E HA 0.497 4.849 4.350 0.003 0.000 0.278 134 E C -1.488 175.112 176.600 -0.000 0.000 0.923 134 E CA -0.804 55.598 56.400 0.003 0.000 0.761 134 E CB 2.666 32.376 29.700 0.018 0.000 1.231 134 E HN 0.741 nan 8.360 nan 0.000 0.443 135 T N 0.361 114.899 114.554 -0.026 0.000 2.900 135 T HA 0.289 4.641 4.350 0.003 0.000 0.303 135 T C -0.451 174.208 174.700 -0.069 0.000 1.142 135 T CA -0.592 61.480 62.100 -0.047 0.000 1.007 135 T CB 0.977 69.803 68.868 -0.070 0.000 1.156 135 T HN 0.376 nan 8.240 nan 0.000 0.490 136 N N 1.925 120.576 118.700 -0.082 0.000 2.280 136 N HA 0.161 4.903 4.740 0.003 0.000 0.192 136 N C -0.280 175.099 175.510 -0.219 0.000 1.109 136 N CA 0.177 53.114 53.050 -0.189 0.000 0.855 136 N CB 0.463 38.851 38.487 -0.165 0.000 0.974 136 N HN 0.504 nan 8.380 nan 0.000 0.482 137 K N 0.711 121.042 120.400 -0.115 0.000 2.138 137 K HA 0.302 4.624 4.320 0.003 0.000 0.263 137 K C 0.724 177.284 176.600 -0.067 0.000 0.965 137 K CA -0.459 55.778 56.287 -0.083 0.000 0.868 137 K CB 2.125 34.596 32.500 -0.050 0.000 1.083 137 K HN -0.162 nan 8.250 nan 0.000 0.443 138 K N 1.064 121.434 120.400 -0.050 0.000 2.001 138 K HA 0.026 4.348 4.320 0.003 0.000 0.208 138 K C 0.486 177.075 176.600 -0.018 0.000 1.048 138 K CA 1.098 57.366 56.287 -0.031 0.000 0.932 138 K CB 0.130 32.620 32.500 -0.017 0.000 0.715 138 K HN 0.368 nan 8.250 nan 0.000 0.437 139 M N 1.919 121.513 119.600 -0.010 0.000 2.072 139 M HA 0.204 4.686 4.480 0.003 0.000 0.331 139 M C -0.716 175.575 176.300 -0.015 0.000 1.004 139 M CA -0.779 54.520 55.300 -0.001 0.000 0.952 139 M CB 1.212 33.825 32.600 0.021 0.000 1.511 139 M HN -0.136 nan 8.290 nan 0.000 0.422 140 V N 1.117 121.013 119.914 -0.029 0.000 2.715 140 V HA 0.832 4.954 4.120 0.003 0.000 0.310 140 V C 0.408 176.463 176.094 -0.066 0.000 1.054 140 V CA -0.840 61.425 62.300 -0.058 0.000 0.928 140 V CB 1.284 33.062 31.823 -0.075 0.000 1.007 140 V HN 0.886 nan 8.190 nan 0.000 0.437 141 T N 1.157 115.659 114.554 -0.086 0.000 2.898 141 T HA 0.523 4.875 4.350 0.003 0.000 0.301 141 T C 1.380 176.013 174.700 -0.112 0.000 1.049 141 T CA 0.214 62.264 62.100 -0.083 0.000 1.095 141 T CB 1.347 70.165 68.868 -0.084 0.000 0.976 141 T HN 1.556 nan 8.240 nan 0.000 0.539 142 A N 1.303 124.050 122.820 -0.123 0.000 1.940 142 A HA -0.151 4.171 4.320 0.003 0.000 0.219 142 A C 2.424 180.045 177.584 0.062 0.000 1.176 142 A CA 1.988 53.846 52.037 -0.299 0.000 0.631 142 A CB -1.187 17.693 19.000 -0.199 0.000 0.814 142 A HN 1.023 nan 8.150 nan 0.000 0.446 143 Q N -0.323 119.478 119.800 0.002 0.000 2.062 143 Q HA -0.307 4.035 4.340 0.003 0.000 0.209 143 Q C 2.122 178.070 176.000 -0.086 0.000 0.996 143 Q CA 2.364 57.983 55.803 -0.308 0.000 0.859 143 Q CB -0.264 28.034 28.738 -0.734 0.000 0.920 143 Q HN 0.828 nan 8.270 nan 0.000 0.415 144 E N -0.155 119.953 120.200 -0.153 0.000 2.118 144 E HA -0.215 4.137 4.350 0.003 0.000 0.195 144 E C 2.042 178.573 176.600 -0.114 0.000 0.992 144 E CA 1.285 57.461 56.400 -0.373 0.000 0.804 144 E CB -0.166 29.084 29.700 -0.751 0.000 0.741 144 E HN 0.489 nan 8.360 nan 0.000 0.458 145 L N 0.579 121.826 121.223 0.040 0.000 2.109 145 L HA -0.121 4.221 4.340 0.003 0.000 0.207 145 L C 2.446 179.533 176.870 0.361 0.000 1.086 145 L CA 1.184 56.142 54.840 0.198 0.000 0.760 145 L CB -0.403 41.831 42.059 0.290 0.000 0.910 145 L HN 0.208 nan 8.230 nan 0.000 0.437 146 D N -0.403 120.320 120.400 0.539 0.000 2.097 146 D HA -0.268 4.374 4.640 0.003 0.000 0.195 146 D C 2.056 178.613 176.300 0.428 0.000 0.989 146 D CA 1.253 55.613 54.000 0.601 0.000 0.827 146 D CB -0.081 41.256 40.800 0.896 0.000 0.966 146 D HN 0.274 nan 8.370 nan 0.000 0.456 147 Y N 1.455 121.987 120.300 0.387 0.000 2.053 147 Y HA -0.225 4.327 4.550 0.003 0.000 0.277 147 Y C 2.115 178.220 175.900 0.341 0.000 1.159 147 Y CA 2.211 60.578 58.100 0.444 0.000 1.125 147 Y CB -0.300 38.421 38.460 0.435 0.000 0.969 147 Y HN -0.116 nan 8.280 nan 0.000 0.492 148 K N -0.561 119.957 120.400 0.197 0.000 2.103 148 K HA -0.168 4.154 4.320 0.003 0.000 0.207 148 K C 2.018 178.683 176.600 0.108 0.000 1.048 148 K CA 1.665 58.009 56.287 0.096 0.000 0.930 148 K CB -0.458 32.162 32.500 0.199 0.000 0.716 148 K HN 0.244 nan 8.250 nan 0.000 0.444 149 V N 1.402 121.424 119.914 0.180 0.000 2.295 149 V HA -0.255 3.867 4.120 0.003 0.000 0.246 149 V C 2.225 178.378 176.094 0.098 0.000 1.049 149 V CA 1.716 64.187 62.300 0.286 0.000 1.024 149 V CB -0.431 31.551 31.823 0.265 0.000 0.648 149 V HN 0.293 nan 8.190 nan 0.000 0.447 150 R N 0.264 120.700 120.500 -0.107 0.000 2.092 150 R HA -0.198 4.144 4.340 0.003 0.000 0.231 150 R C 2.356 178.515 176.300 -0.234 0.000 1.119 150 R CA 1.622 57.526 56.100 -0.326 0.000 0.970 150 R CB -0.381 29.538 30.300 -0.634 0.000 0.864 150 R HN 0.448 nan 8.270 nan 0.000 0.440 151 K N 0.396 120.619 120.400 -0.296 0.000 2.147 151 K HA -0.213 4.109 4.320 0.003 0.000 0.205 151 K C 1.847 178.359 176.600 -0.147 0.000 1.049 151 K CA 1.319 57.456 56.287 -0.250 0.000 0.936 151 K CB -0.336 31.895 32.500 -0.450 0.000 0.722 151 K HN 0.171 nan 8.250 nan 0.000 0.446 152 Y N 1.067 121.232 120.300 -0.225 0.000 2.184 152 Y HA -0.116 4.435 4.550 0.003 0.000 0.290 152 Y C 1.865 177.546 175.900 -0.365 0.000 1.129 152 Y CA 2.214 60.135 58.100 -0.298 0.000 1.144 152 Y CB -0.351 37.838 38.460 -0.451 0.000 0.995 152 Y HN 0.243 nan 8.280 nan 0.000 0.513 153 T N -1.110 113.274 114.554 -0.283 0.000 3.085 153 T HA -0.047 4.305 4.350 0.003 0.000 0.263 153 T C 1.593 176.128 174.700 -0.274 0.000 1.127 153 T CA 0.965 62.872 62.100 -0.322 0.000 1.103 153 T CB -0.270 68.491 68.868 -0.179 0.000 0.921 153 T HN 0.144 nan 8.240 nan 0.000 0.510 154 I N 2.455 122.888 120.570 -0.227 0.000 2.286 154 I HA -0.010 4.162 4.170 0.003 0.000 0.245 154 I C 1.919 177.979 176.117 -0.096 0.000 1.104 154 I CA 0.720 61.968 61.300 -0.088 0.000 1.397 154 I CB -0.520 37.514 38.000 0.057 0.000 1.072 154 I HN 0.113 nan 8.210 nan 0.000 0.417 155 D N -0.158 120.129 120.400 -0.188 0.000 2.323 155 D HA -0.003 4.639 4.640 0.003 0.000 0.209 155 D C 1.589 177.715 176.300 -0.289 0.000 0.973 155 D CA 0.685 54.572 54.000 -0.188 0.000 0.874 155 D CB -0.008 40.687 40.800 -0.174 0.000 0.930 155 D HN 0.426 nan 8.370 nan 0.000 0.521 156 N N -0.293 118.128 118.700 -0.465 0.000 2.382 156 N HA 0.032 4.774 4.740 0.003 0.000 0.200 156 N C 0.816 176.172 175.510 -0.257 0.000 1.122 156 N CA 0.127 52.915 53.050 -0.436 0.000 0.870 156 N CB 0.994 39.009 38.487 -0.787 0.000 1.176 156 N HN -0.049 nan 8.380 nan 0.000 0.474 157 K N 1.182 121.456 120.400 -0.210 0.000 2.506 157 K HA 0.213 4.535 4.320 0.003 0.000 0.204 157 K C -0.271 176.358 176.600 0.049 0.000 1.045 157 K CA -0.107 56.156 56.287 -0.040 0.000 1.074 157 K CB 1.141 33.644 32.500 0.005 0.000 0.842 157 K HN 0.005 nan 8.250 nan 0.000 0.514 158 Q N 0.175 119.957 119.800 -0.030 0.000 2.494 158 Q HA -0.191 4.151 4.340 0.003 0.000 0.272 158 Q C 0.887 176.901 176.000 0.023 0.000 1.145 158 Q CA 0.326 56.116 55.803 -0.022 0.000 0.943 158 Q CB -1.624 27.066 28.738 -0.080 0.000 1.338 158 Q HN 0.268 nan 8.270 nan 0.000 0.492 159 L N -0.834 120.397 121.223 0.012 0.000 2.046 159 L HA -0.027 4.314 4.340 0.003 0.000 0.208 159 L C 0.075 176.804 176.870 -0.236 0.000 1.077 159 L CA 1.999 56.778 54.840 -0.101 0.000 0.747 159 L CB 0.115 41.866 42.059 -0.513 0.000 0.896 159 L HN 0.272 nan 8.230 nan 0.000 0.432 160 Y N -1.350 119.024 120.300 0.123 0.000 2.545 160 Y HA 0.615 5.167 4.550 0.003 0.000 0.348 160 Y C 0.354 176.317 175.900 0.105 0.000 1.002 160 Y CA -0.859 57.345 58.100 0.173 0.000 1.039 160 Y CB 1.485 40.094 38.460 0.249 0.000 1.271 160 Y HN 0.020 nan 8.280 nan 0.000 0.467 161 T N -2.260 112.325 114.554 0.051 0.000 2.812 161 T HA 0.326 4.678 4.350 0.003 0.000 0.294 161 T C -0.896 173.293 174.700 -0.852 0.000 1.159 161 T CA -1.118 60.695 62.100 -0.478 0.000 1.008 161 T CB 1.539 70.242 68.868 -0.275 0.000 1.289 161 T HN 0.404 nan 8.240 nan 0.000 0.514 162 N N 0.685 118.710 118.700 -1.125 0.000 2.819 162 N HA 0.516 5.258 4.740 0.003 0.000 0.284 162 N C 0.434 175.780 175.510 -0.273 0.000 1.196 162 N CA 1.232 53.862 53.050 -0.700 0.000 1.114 162 N CB -0.837 37.331 38.487 -0.531 0.000 1.437 162 N HN 1.181 nan 8.380 nan 0.000 0.518 163 G N 1.991 110.695 108.800 -0.159 0.000 2.403 163 G HA2 0.023 3.985 3.960 0.003 0.000 0.223 163 G HA3 0.023 3.985 3.960 0.003 0.000 0.223 163 G C -3.162 171.725 174.900 -0.021 0.000 1.287 163 G CA -0.598 44.463 45.100 -0.065 0.000 0.982 163 G HN 0.354 nan 8.290 nan 0.000 0.471 164 P HA 0.555 nan 4.420 nan 0.000 0.284 164 P C -0.328 176.977 177.300 0.008 0.000 1.292 164 P CA -0.225 62.875 63.100 0.001 0.000 0.800 164 P CB 1.853 33.535 31.700 -0.030 0.000 1.188 165 S N -0.981 114.740 115.700 0.036 0.000 2.654 165 S HA 0.226 4.698 4.470 0.003 0.000 0.283 165 S C 1.161 175.688 174.600 -0.121 0.000 1.180 165 S CA -0.649 57.583 58.200 0.053 0.000 1.021 165 S CB 0.468 63.835 63.200 0.278 0.000 1.018 165 S HN 0.494 nan 8.310 nan 0.000 0.532 166 K N 1.607 121.828 120.400 -0.298 0.000 2.365 166 K HA -0.004 4.317 4.320 0.003 0.000 0.199 166 K C -0.674 175.486 176.600 -0.734 0.000 1.045 166 K CA 0.906 56.860 56.287 -0.554 0.000 0.962 166 K CB -0.050 32.007 32.500 -0.739 0.000 0.759 166 K HN 0.647 nan 8.250 nan 0.000 0.469 167 Y N 0.161 120.500 120.300 0.064 0.000 2.387 167 Y HA 0.161 4.713 4.550 0.003 0.000 0.330 167 Y C 1.059 176.958 175.900 -0.002 0.000 1.133 167 Y CA -1.037 57.120 58.100 0.095 0.000 1.152 167 Y CB 1.666 40.261 38.460 0.224 0.000 1.215 167 Y HN -0.061 nan 8.280 nan 0.000 0.466 168 E N 0.899 121.172 120.200 0.122 0.000 2.102 168 E HA 0.022 4.374 4.350 0.003 0.000 0.190 168 E C 0.004 176.600 176.600 -0.007 0.000 0.971 168 E CA 1.004 57.381 56.400 -0.038 0.000 0.821 168 E CB 0.271 29.976 29.700 0.008 0.000 0.777 168 E HN 0.708 nan 8.360 nan 0.000 0.460 169 T N -2.813 111.893 114.554 0.254 0.000 2.896 169 T HA 0.809 5.161 4.350 0.003 0.000 0.297 169 T C -0.065 174.944 174.700 0.516 0.000 1.108 169 T CA -0.552 61.791 62.100 0.405 0.000 1.004 169 T CB 1.885 70.898 68.868 0.242 0.000 1.159 169 T HN 0.150 nan 8.240 nan 0.000 0.499 170 G N 0.931 110.027 108.800 0.492 0.000 2.755 170 G HA2 0.628 4.590 3.960 0.003 0.000 0.297 170 G HA3 0.628 4.590 3.960 0.003 0.000 0.297 170 G C -1.813 172.942 174.900 -0.242 0.000 1.441 170 G CA -0.910 44.242 45.100 0.086 0.000 0.964 170 G HN 1.306 nan 8.290 nan 0.000 0.540 171 Y N 0.054 119.903 120.300 -0.751 0.000 2.609 171 Y HA 0.820 5.372 4.550 0.003 0.000 0.336 171 Y C -1.565 173.836 175.900 -0.832 0.000 1.129 171 Y CA -1.753 55.916 58.100 -0.719 0.000 1.040 171 Y CB 1.681 39.932 38.460 -0.349 0.000 1.310 171 Y HN 0.689 nan 8.280 nan 0.000 0.460 172 I N 2.989 123.329 120.570 -0.383 0.000 2.509 172 I HA 0.534 4.706 4.170 0.003 0.000 0.293 172 I C -1.465 174.566 176.117 -0.143 0.000 1.020 172 I CA -0.972 60.119 61.300 -0.349 0.000 1.088 172 I CB 1.672 39.594 38.000 -0.131 0.000 1.267 172 I HN 0.849 nan 8.210 nan 0.000 0.430 173 K N 6.823 127.055 120.400 -0.281 0.000 2.345 173 K HA 0.463 4.785 4.320 0.003 0.000 0.255 173 K C -2.000 174.289 176.600 -0.518 0.000 0.934 173 K CA -0.481 55.696 56.287 -0.183 0.000 0.801 173 K CB 1.266 33.811 32.500 0.075 0.000 1.137 173 K HN 0.440 nan 8.250 nan 0.000 0.424 174 F N 4.718 124.368 119.950 -0.500 0.000 2.436 174 F HA 0.448 4.977 4.527 0.003 0.000 0.340 174 F C 0.004 175.480 175.800 -0.540 0.000 1.113 174 F CA -0.687 56.934 58.000 -0.631 0.000 1.022 174 F CB 1.288 39.622 39.000 -1.110 0.000 1.128 174 F HN 0.293 nan 8.300 nan 0.000 0.466 175 I N 5.482 125.983 120.570 -0.116 0.000 2.464 175 I HA 0.307 4.479 4.170 0.003 0.000 0.277 175 I C -2.659 173.450 176.117 -0.013 0.000 1.040 175 I CA -2.026 59.231 61.300 -0.071 0.000 1.153 175 I CB 1.178 39.145 38.000 -0.055 0.000 1.274 175 I HN 0.281 nan 8.210 nan 0.000 0.469 176 P HA 0.156 nan 4.420 nan 0.000 0.287 176 P C 0.747 178.071 177.300 0.039 0.000 1.281 176 P CA -0.732 62.401 63.100 0.056 0.000 0.781 176 P CB 1.121 32.891 31.700 0.118 0.000 0.903 177 K N 5.085 125.501 120.400 0.028 0.000 2.097 177 K HA -0.358 3.964 4.320 0.003 0.000 0.223 177 K C 0.577 177.190 176.600 0.022 0.000 1.049 177 K CA 2.650 58.948 56.287 0.018 0.000 0.956 177 K CB -0.773 31.736 32.500 0.016 0.000 0.746 177 K HN 0.620 nan 8.250 nan 0.000 0.461 178 N N 0.502 119.221 118.700 0.031 0.000 2.185 178 N HA 0.012 4.754 4.740 0.003 0.000 0.243 178 N C 0.218 175.753 175.510 0.042 0.000 1.276 178 N CA -0.609 52.461 53.050 0.033 0.000 0.941 178 N CB -0.143 38.364 38.487 0.035 0.000 1.129 178 N HN -0.009 nan 8.380 nan 0.000 0.417 179 K N 0.898 121.329 120.400 0.051 0.000 2.170 179 K HA -0.086 4.236 4.320 0.003 0.000 0.241 179 K C -0.038 176.613 176.600 0.086 0.000 1.071 179 K CA 0.099 56.422 56.287 0.061 0.000 0.822 179 K CB 0.037 32.570 32.500 0.056 0.000 1.097 179 K HN 0.476 nan 8.250 nan 0.000 0.522 180 E N 1.134 121.389 120.200 0.091 0.000 3.056 180 E HA -0.135 4.217 4.350 0.003 0.000 0.264 180 E C -0.459 176.248 176.600 0.178 0.000 0.899 180 E CA 0.049 56.518 56.400 0.115 0.000 0.966 180 E CB 0.396 30.157 29.700 0.102 0.000 0.913 180 E HN 0.466 nan 8.360 nan 0.000 0.522 181 S N 3.624 119.392 115.700 0.113 0.000 2.600 181 S HA 0.521 4.993 4.470 0.003 0.000 0.265 181 S C -0.211 174.465 174.600 0.127 0.000 1.325 181 S CA -0.405 57.817 58.200 0.037 0.000 1.002 181 S CB 0.476 63.682 63.200 0.011 0.000 0.921 181 S HN 0.507 nan 8.310 nan 0.000 0.554 182 F N -2.411 117.593 119.950 0.091 0.000 2.711 182 F HA 0.876 5.404 4.527 0.003 0.000 0.313 182 F C -1.284 174.552 175.800 0.059 0.000 1.141 182 F CA -1.526 56.475 58.000 0.002 0.000 0.941 182 F CB 0.898 39.840 39.000 -0.097 0.000 1.349 182 F HN 0.870 nan 8.300 nan 0.000 0.464 183 W N -0.099 121.232 121.300 0.053 0.000 3.075 183 W HA 0.765 5.427 4.660 0.003 0.000 0.334 183 W C -2.895 173.660 176.519 0.060 0.000 1.243 183 W CA -1.393 55.903 57.345 -0.081 0.000 1.170 183 W CB 1.076 30.516 29.460 -0.034 0.000 1.452 183 W HN 0.496 nan 8.180 nan 0.000 0.572 184 F N 1.599 121.898 119.950 0.581 0.000 2.540 184 F HA 0.226 4.755 4.527 0.003 0.000 0.317 184 F C 0.287 176.412 175.800 0.542 0.000 1.104 184 F CA -1.511 56.730 58.000 0.401 0.000 0.913 184 F CB 1.136 40.381 39.000 0.408 0.000 1.170 184 F HN 0.126 nan 8.300 nan 0.000 0.450 185 D N 2.264 123.069 120.400 0.676 0.000 2.371 185 D HA 0.063 4.704 4.640 0.003 0.000 0.256 185 D C 0.858 177.494 176.300 0.561 0.000 1.193 185 D CA 0.148 54.475 54.000 0.545 0.000 0.881 185 D CB 0.477 41.516 40.800 0.399 0.000 1.143 185 D HN 0.246 nan 8.370 nan 0.000 0.473 186 F N 2.956 123.005 119.950 0.166 0.000 2.408 186 F HA 0.025 4.554 4.527 0.003 0.000 0.300 186 F C 0.647 176.224 175.800 -0.373 0.000 1.090 186 F CA 0.299 58.205 58.000 -0.157 0.000 1.427 186 F CB -0.433 38.217 39.000 -0.582 0.000 1.070 186 F HN 0.208 nan 8.300 nan 0.000 0.549 187 F N 0.736 120.980 119.950 0.490 0.000 2.532 187 F HA 0.450 4.979 4.527 0.003 0.000 0.321 187 F C -2.065 173.929 175.800 0.323 0.000 1.089 187 F CA -3.345 54.819 58.000 0.273 0.000 0.926 187 F CB 1.131 40.292 39.000 0.269 0.000 1.168 187 F HN -0.350 nan 8.300 nan 0.000 0.459 188 P HA 0.164 nan 4.420 nan 0.000 0.279 188 P C -0.854 176.331 177.300 -0.191 0.000 1.276 188 P CA -0.487 62.592 63.100 -0.035 0.000 0.801 188 P CB 1.095 32.238 31.700 -0.928 0.000 1.127 189 E N 0.279 120.314 120.200 -0.274 0.000 2.410 189 E HA 0.074 4.426 4.350 0.003 0.000 0.255 189 E C -1.862 174.713 176.600 -0.042 0.000 1.194 189 E CA -1.362 54.832 56.400 -0.343 0.000 0.955 189 E CB -0.871 28.741 29.700 -0.147 0.000 0.988 189 E HN 0.221 nan 8.360 nan 0.000 0.461 190 P HA -0.180 nan 4.420 nan 0.000 0.214 190 P C -0.574 176.861 177.300 0.225 0.000 1.163 190 P CA 1.551 64.707 63.100 0.094 0.000 0.889 190 P CB 0.153 31.882 31.700 0.048 0.000 0.790 191 E N -0.781 119.535 120.200 0.193 0.000 2.129 191 E HA 0.462 4.814 4.350 0.003 0.000 0.268 191 E C -0.513 176.220 176.600 0.222 0.000 0.900 191 E CA -0.640 55.862 56.400 0.170 0.000 0.755 191 E CB 0.591 30.337 29.700 0.076 0.000 1.117 191 E HN 0.098 nan 8.360 nan 0.000 0.410 192 F N -0.629 119.345 119.950 0.041 0.000 2.726 192 F HA 0.790 5.319 4.527 0.003 0.000 0.324 192 F C -0.747 175.093 175.800 0.067 0.000 1.140 192 F CA -1.123 56.910 58.000 0.054 0.000 0.964 192 F CB 1.040 40.082 39.000 0.069 0.000 1.399 192 F HN 0.204 nan 8.300 nan 0.000 0.491 193 T N -2.192 112.344 114.554 -0.031 0.000 2.906 193 T HA 0.346 4.698 4.350 0.003 0.000 0.295 193 T C 0.131 174.928 174.700 0.162 0.000 1.061 193 T CA -0.641 61.388 62.100 -0.118 0.000 1.000 193 T CB 2.015 70.863 68.868 -0.035 0.000 1.103 193 T HN 0.799 nan 8.240 nan 0.000 0.486 194 Q N 0.681 120.548 119.800 0.111 0.000 2.135 194 Q HA -0.119 4.223 4.340 0.003 0.000 0.204 194 Q C 2.378 178.328 176.000 -0.084 0.000 0.981 194 Q CA 1.765 57.672 55.803 0.174 0.000 0.856 194 Q CB -0.297 28.524 28.738 0.138 0.000 0.902 194 Q HN 0.788 nan 8.270 nan 0.000 0.425 195 S N 0.949 116.433 115.700 -0.361 0.000 2.359 195 S HA -0.224 4.248 4.470 0.003 0.000 0.224 195 S C 1.914 176.377 174.600 -0.228 0.000 1.035 195 S CA 1.799 59.624 58.200 -0.625 0.000 1.018 195 S CB -0.099 62.796 63.200 -0.510 0.000 0.876 195 S HN 0.454 nan 8.310 nan 0.000 0.448 196 K N -0.801 119.541 120.400 -0.096 0.000 2.057 196 K HA -0.143 4.179 4.320 0.003 0.000 0.206 196 K C 2.117 178.651 176.600 -0.110 0.000 1.050 196 K CA 1.569 57.812 56.287 -0.073 0.000 0.935 196 K CB -0.783 31.733 32.500 0.027 0.000 0.715 196 K HN 0.455 nan 8.250 nan 0.000 0.439 197 Y N 2.024 122.296 120.300 -0.047 0.000 2.181 197 Y HA -0.060 4.492 4.550 0.003 0.000 0.288 197 Y C 1.705 177.484 175.900 -0.203 0.000 1.146 197 Y CA 1.339 59.411 58.100 -0.047 0.000 1.164 197 Y CB -0.118 38.382 38.460 0.067 0.000 0.982 197 Y HN -0.017 nan 8.280 nan 0.000 0.515 198 L N -0.067 120.965 121.223 -0.319 0.000 2.622 198 L HA -0.155 4.187 4.340 0.003 0.000 0.233 198 L C 2.015 178.455 176.870 -0.717 0.000 1.156 198 L CA 0.500 55.101 54.840 -0.399 0.000 0.866 198 L CB -0.440 41.687 42.059 0.113 0.000 0.980 198 L HN 0.335 nan 8.230 nan 0.000 0.448 199 M N -0.021 119.027 119.600 -0.919 0.000 2.632 199 M HA -0.130 4.352 4.480 0.003 0.000 0.256 199 M C 2.067 177.980 176.300 -0.645 0.000 1.080 199 M CA 1.239 55.963 55.300 -0.959 0.000 1.084 199 M CB -0.302 31.862 32.600 -0.726 0.000 1.439 199 M HN 0.357 nan 8.290 nan 0.000 0.509 200 I N -3.166 116.928 120.570 -0.792 0.000 2.850 200 I HA -0.215 3.957 4.170 0.003 0.000 0.266 200 I C 1.023 176.732 176.117 -0.680 0.000 1.257 200 I CA 1.311 62.140 61.300 -0.784 0.000 1.465 200 I CB -0.608 36.736 38.000 -1.093 0.000 1.091 200 I HN 0.154 nan 8.210 nan 0.000 0.467 201 Y N 0.957 121.048 120.300 -0.349 0.000 2.458 201 Y HA 0.264 4.817 4.550 0.004 0.000 0.256 201 Y C 2.227 178.104 175.900 -0.039 0.000 1.159 201 Y CA -0.657 57.342 58.100 -0.168 0.000 1.261 201 Y CB -0.479 37.952 38.460 -0.049 0.000 1.119 201 Y HN 0.112 nan 8.280 nan 0.000 0.524 202 K N 1.013 121.443 120.400 0.050 0.000 2.152 202 K HA -0.187 4.135 4.320 0.003 0.000 0.206 202 K C 0.968 177.619 176.600 0.085 0.000 1.048 202 K CA 1.836 58.200 56.287 0.127 0.000 0.933 202 K CB -0.031 32.474 32.500 0.008 0.000 0.721 202 K HN 0.388 nan 8.250 nan 0.000 0.447 203 D N -0.693 119.719 120.400 0.020 0.000 2.349 203 D HA -0.117 4.525 4.640 0.003 0.000 0.224 203 D C 0.105 176.419 176.300 0.023 0.000 1.029 203 D CA 0.226 54.229 54.000 0.005 0.000 0.879 203 D CB -0.446 40.322 40.800 -0.053 0.000 0.906 203 D HN 0.156 nan 8.370 nan 0.000 0.528 204 N N 0.052 118.783 118.700 0.052 0.000 2.693 204 N HA -0.273 4.469 4.740 0.003 0.000 0.249 204 N C -0.822 174.691 175.510 0.006 0.000 1.119 204 N CA 0.938 54.011 53.050 0.038 0.000 0.717 204 N CB -1.153 37.368 38.487 0.056 0.000 1.071 204 N HN 0.473 nan 8.380 nan 0.000 0.555 205 E N -0.098 120.081 120.200 -0.035 0.000 2.652 205 E HA 0.056 4.408 4.350 0.003 0.000 0.255 205 E C -0.653 175.909 176.600 -0.062 0.000 0.952 205 E CA 0.932 57.258 56.400 -0.122 0.000 0.947 205 E CB 0.302 29.791 29.700 -0.353 0.000 0.912 205 E HN 0.249 nan 8.360 nan 0.000 0.489 206 T N 5.068 119.600 114.554 -0.036 0.000 2.893 206 T HA 0.646 4.998 4.350 0.003 0.000 0.293 206 T C -1.093 173.618 174.700 0.019 0.000 1.027 206 T CA -0.743 61.352 62.100 -0.008 0.000 0.988 206 T CB 0.576 69.457 68.868 0.021 0.000 1.043 206 T HN 0.442 nan 8.240 nan 0.000 0.461 207 L N -0.388 120.843 121.223 0.014 0.000 2.403 207 L HA 0.795 5.136 4.340 0.003 0.000 0.253 207 L C -0.824 176.059 176.870 0.022 0.000 1.045 207 L CA -1.148 53.715 54.840 0.038 0.000 0.845 207 L CB 0.706 42.810 42.059 0.076 0.000 1.447 207 L HN 0.362 nan 8.230 nan 0.000 0.411 208 D N 1.114 121.531 120.400 0.028 0.000 2.358 208 D HA 0.078 4.720 4.640 0.003 0.000 0.258 208 D C 0.732 177.038 176.300 0.010 0.000 1.223 208 D CA 0.029 54.038 54.000 0.015 0.000 0.886 208 D CB 0.754 41.565 40.800 0.018 0.000 1.120 208 D HN 0.708 nan 8.370 nan 0.000 0.482 209 N N 3.845 122.543 118.700 -0.002 0.000 2.512 209 N HA -0.177 4.565 4.740 0.003 0.000 0.183 209 N C 1.156 176.660 175.510 -0.010 0.000 1.073 209 N CA 0.498 53.545 53.050 -0.005 0.000 0.911 209 N CB 0.004 38.479 38.487 -0.019 0.000 0.964 209 N HN 0.264 nan 8.380 nan 0.000 0.447 210 K N 0.991 121.385 120.400 -0.010 0.000 2.116 210 K HA 0.037 4.359 4.320 0.003 0.000 0.203 210 K C 1.154 177.748 176.600 -0.011 0.000 1.052 210 K CA 1.261 57.539 56.287 -0.014 0.000 0.952 210 K CB -0.275 32.218 32.500 -0.012 0.000 0.729 210 K HN 0.373 nan 8.250 nan 0.000 0.446 211 T N -2.079 112.474 114.554 -0.002 0.000 3.266 211 T HA 0.378 4.730 4.350 0.003 0.000 0.278 211 T C -0.225 174.478 174.700 0.006 0.000 1.010 211 T CA -0.721 61.379 62.100 -0.001 0.000 0.909 211 T CB 0.182 69.052 68.868 0.003 0.000 1.122 211 T HN -0.123 nan 8.240 nan 0.000 0.536 212 S N 1.379 117.086 115.700 0.012 0.000 2.501 212 S HA 0.545 5.017 4.470 0.003 0.000 0.301 212 S C -0.619 173.987 174.600 0.011 0.000 1.096 212 S CA -0.776 57.440 58.200 0.027 0.000 1.063 212 S CB 2.019 65.256 63.200 0.062 0.000 1.042 212 S HN 0.496 nan 8.310 nan 0.000 0.494 213 Q N 1.511 121.305 119.800 -0.010 0.000 2.274 213 Q HA 0.583 4.925 4.340 0.003 0.000 0.260 213 Q C -1.036 174.900 176.000 -0.107 0.000 0.974 213 Q CA -0.464 55.303 55.803 -0.060 0.000 0.876 213 Q CB 1.686 30.379 28.738 -0.075 0.000 1.297 213 Q HN 0.583 nan 8.270 nan 0.000 0.446 214 I N 1.686 122.148 120.570 -0.179 0.000 2.404 214 I HA 0.344 4.516 4.170 0.003 0.000 0.293 214 I C -0.448 175.461 176.117 -0.347 0.000 0.992 214 I CA -0.377 60.725 61.300 -0.329 0.000 1.149 214 I CB 1.659 39.466 38.000 -0.321 0.000 1.315 214 I HN 0.474 nan 8.210 nan 0.000 0.446 215 E N 4.827 124.794 120.200 -0.388 0.000 2.246 215 E HA 0.529 4.881 4.350 0.003 0.000 0.266 215 E C -1.475 174.812 176.600 -0.523 0.000 0.880 215 E CA -0.635 55.519 56.400 -0.410 0.000 0.762 215 E CB 3.033 32.586 29.700 -0.245 0.000 1.180 215 E HN 0.242 nan 8.360 nan 0.000 0.416 216 V N 4.030 123.557 119.914 -0.646 0.000 2.417 216 V HA 0.335 4.457 4.120 0.003 0.000 0.291 216 V C -1.257 174.266 176.094 -0.952 0.000 1.024 216 V CA -0.666 61.244 62.300 -0.650 0.000 0.861 216 V CB 0.693 32.324 31.823 -0.320 0.000 0.985 216 V HN 0.589 nan 8.190 nan 0.000 0.436 217 Y N 5.587 125.422 120.300 -0.776 0.000 2.345 217 Y HA 0.699 5.252 4.550 0.003 0.000 0.331 217 Y C -0.081 175.491 175.900 -0.546 0.000 0.959 217 Y CA -0.568 57.104 58.100 -0.712 0.000 1.204 217 Y CB 1.361 39.209 38.460 -1.021 0.000 1.135 217 Y HN 0.413 nan 8.280 nan 0.000 0.477 218 L N 3.200 124.281 121.223 -0.237 0.000 2.354 218 L HA 0.820 5.161 4.340 0.003 0.000 0.269 218 L C -0.144 176.728 176.870 0.004 0.000 1.005 218 L CA -0.936 53.814 54.840 -0.150 0.000 0.819 218 L CB 2.601 44.395 42.059 -0.441 0.000 1.311 218 L HN 0.607 nan 8.230 nan 0.000 0.423 219 T N -2.409 112.228 114.554 0.137 0.000 2.907 219 T HA 0.699 5.051 4.350 0.003 0.000 0.292 219 T C -0.253 174.594 174.700 0.244 0.000 1.043 219 T CA -0.676 61.514 62.100 0.151 0.000 1.003 219 T CB 1.980 70.911 68.868 0.106 0.000 1.084 219 T HN 0.673 nan 8.240 nan 0.000 0.483 220 T N -0.747 113.913 114.554 0.176 0.000 2.948 220 T HA 0.571 4.923 4.350 0.003 0.000 0.285 220 T C 0.244 174.975 174.700 0.051 0.000 1.019 220 T CA -1.047 61.124 62.100 0.118 0.000 1.013 220 T CB 1.458 70.376 68.868 0.082 0.000 1.117 220 T HN 0.943 nan 8.240 nan 0.000 0.533 221 K N 0.000 120.404 120.400 0.006 0.000 2.780 221 K HA 0.000 4.322 4.320 0.003 0.000 0.191 221 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 221 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543