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 3ddd_1_A DATA FIRST_RESID -11 DATA SEQUENCE HHHHHENLYF QGXIIRYATP DDIEDXVSIF IDAYNFPGPR ESVKSSFEIS DATA SEQUENCE LEVQPDGCLL AFLKDEPVGX GCIFFYNKQA WIGLXGVKKA YQRRGIGTEV DATA SEQUENCE FRRLLEIGRR KVDTIRLDAS SQGYGLYKKF KFVDEYRTVR YELXERPIKR DATA SEQUENCE VEGVVEVNKI PNWVKEIDKK AFGDDRIRVL EAYXRRGARL LCAENEGFGL DATA SEQUENCE VYRGKIGPLV ADSPRVAEKI LLKAFQLGAR EIIIPEVNKD ALELIKIFKP DATA SEQUENCE SQVTSCXRXR LGSKIEEKVD IYYGILAYAK G 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.358 175.328 0.050 0.000 0.993 -11 H CA 0.000 56.083 56.048 0.059 0.000 1.023 -11 H CB 0.000 nan 29.762 nan 0.000 1.292 -10 H N -1.249 117.695 119.070 -0.210 0.000 2.170 -10 H HA 0.212 4.797 4.556 0.048 0.000 0.131 -10 H C -0.464 174.536 175.328 -0.548 0.000 1.173 -10 H CA 0.780 56.661 56.048 -0.277 0.000 1.147 -10 H CB 0.764 30.460 29.762 -0.111 0.000 0.697 -10 H HN 0.765 nan 8.280 nan 0.000 0.259 -9 H N 0.123 119.034 119.070 -0.265 0.000 2.467 -9 H HA 0.402 4.987 4.556 0.048 0.000 0.326 -9 H C -0.882 174.023 175.328 -0.704 0.000 1.094 -9 H CA -0.311 55.499 56.048 -0.396 0.000 1.253 -9 H CB 0.776 30.431 29.762 -0.178 0.000 1.439 -9 H HN 0.376 nan 8.280 nan 0.000 0.479 -8 H N 2.840 121.707 119.070 -0.338 0.000 2.786 -8 H HA 0.220 4.805 4.556 0.048 0.000 0.284 -8 H C -0.483 174.674 175.328 -0.285 0.000 1.104 -8 H CA -0.657 55.238 56.048 -0.255 0.000 1.339 -8 H CB 0.288 29.982 29.762 -0.113 0.000 1.427 -8 H HN 0.683 nan 8.280 nan 0.000 0.497 -7 H N 2.474 121.659 119.070 0.191 0.000 2.504 -7 H HA 0.056 4.641 4.556 0.048 0.000 0.322 -7 H C 0.485 175.890 175.328 0.128 0.000 1.055 -7 H CA -0.474 55.663 56.048 0.148 0.000 1.231 -7 H CB 1.881 31.732 29.762 0.148 0.000 1.417 -7 H HN 0.739 nan 8.280 nan 0.000 0.472 -6 E N 3.222 123.537 120.200 0.192 0.000 2.394 -6 E HA -0.006 4.373 4.350 0.048 0.000 0.191 -6 E C -0.731 175.940 176.600 0.119 0.000 1.044 -6 E CA -0.264 56.215 56.400 0.131 0.000 0.939 -6 E CB 0.100 29.851 29.700 0.084 0.000 1.089 -6 E HN 0.387 nan 8.360 nan 0.000 0.456 -5 N N 0.540 119.326 118.700 0.144 0.000 2.321 -5 N HA 0.327 5.096 4.740 0.048 0.000 0.290 -5 N C -0.329 175.258 175.510 0.129 0.000 1.212 -5 N CA -0.721 52.395 53.050 0.110 0.000 0.767 -5 N CB 1.594 40.129 38.487 0.080 0.000 1.494 -5 N HN 0.039 nan 8.380 nan 0.000 0.479 -4 L N 1.547 122.834 121.223 0.106 0.000 2.581 -4 L HA -0.103 4.266 4.340 0.048 0.000 0.299 -4 L C 0.213 177.176 176.870 0.156 0.000 1.261 -4 L CA 0.502 55.419 54.840 0.129 0.000 0.866 -4 L CB -0.134 41.985 42.059 0.101 0.000 1.113 -4 L HN 0.548 nan 8.230 nan 0.000 0.514 -3 Y N 3.103 123.442 120.300 0.064 0.000 2.316 -3 Y HA 0.320 4.899 4.550 0.049 0.000 0.331 -3 Y C -0.604 175.383 175.900 0.145 0.000 1.083 -3 Y CA -0.336 57.789 58.100 0.042 0.000 1.206 -3 Y CB 0.862 39.301 38.460 -0.034 0.000 1.195 -3 Y HN 0.343 nan 8.280 nan 0.000 0.497 -2 F N 6.435 126.039 119.950 -0.577 0.000 3.090 -2 F HA 0.245 4.802 4.527 0.049 0.000 0.381 -2 F C -0.323 175.179 175.800 -0.498 0.000 1.231 -2 F CA -0.864 56.924 58.000 -0.354 0.000 1.177 -2 F CB 0.526 39.435 39.000 -0.151 0.000 1.598 -2 F HN 0.757 nan 8.300 nan 0.000 0.589 -1 Q N 3.114 122.370 119.800 -0.907 0.000 2.461 -1 Q HA -0.210 4.159 4.340 0.048 0.000 0.264 -1 Q C 0.803 176.538 176.000 -0.443 0.000 1.085 -1 Q CA 1.139 56.581 55.803 -0.602 0.000 1.006 -1 Q CB -1.627 26.708 28.738 -0.673 0.000 1.437 -1 Q HN 1.400 nan 8.270 nan 0.000 0.514 3 I N 6.254 126.865 120.570 0.067 0.000 2.436 3 I HA 0.614 4.813 4.170 0.048 0.000 0.289 3 I C -0.350 175.765 176.117 -0.003 0.000 1.010 3 I CA -0.491 60.826 61.300 0.028 0.000 1.098 3 I CB 1.900 39.859 38.000 -0.070 0.000 1.266 3 I HN 0.605 nan 8.210 nan 0.000 0.434 4 R N 3.725 124.237 120.500 0.019 0.000 2.781 4 R HA 0.505 4.874 4.340 0.048 0.000 0.269 4 R C -1.725 174.545 176.300 -0.050 0.000 1.025 4 R CA -1.009 55.083 56.100 -0.013 0.000 0.914 4 R CB 0.925 31.269 30.300 0.073 0.000 1.236 4 R HN 0.196 nan 8.270 nan 0.000 0.465 5 Y N 0.862 121.177 120.300 0.025 0.000 2.526 5 Y HA 0.307 4.886 4.550 0.048 0.000 0.330 5 Y C 0.944 176.862 175.900 0.030 0.000 1.156 5 Y CA 0.646 58.751 58.100 0.008 0.000 1.419 5 Y CB 0.850 39.307 38.460 -0.006 0.000 1.250 5 Y HN 0.748 nan 8.280 nan 0.000 0.540 6 A N 2.793 125.711 122.820 0.163 0.000 2.386 6 A HA 0.557 4.906 4.320 0.048 0.000 0.248 6 A C 0.449 178.095 177.584 0.104 0.000 1.082 6 A CA 0.130 52.239 52.037 0.119 0.000 0.789 6 A CB 0.088 19.119 19.000 0.051 0.000 1.025 6 A HN 0.768 nan 8.150 nan 0.000 0.490 7 T N -1.937 112.666 114.554 0.081 0.000 2.858 7 T HA 0.640 5.019 4.350 0.048 0.000 0.285 7 T C -2.458 172.273 174.700 0.051 0.000 1.052 7 T CA -1.538 60.594 62.100 0.054 0.000 1.009 7 T CB 1.351 70.243 68.868 0.042 0.000 1.241 7 T HN 0.215 nan 8.240 nan 0.000 0.542 8 P HA 0.056 nan 4.420 nan 0.000 0.225 8 P C 0.625 177.956 177.300 0.052 0.000 1.148 8 P CA 0.644 63.770 63.100 0.044 0.000 0.779 8 P CB -0.062 31.656 31.700 0.031 0.000 0.780 9 D N -0.613 119.817 120.400 0.050 0.000 2.310 9 D HA -0.104 4.566 4.640 0.048 0.000 0.212 9 D C 0.853 177.200 176.300 0.078 0.000 0.965 9 D CA 0.969 55.002 54.000 0.055 0.000 0.879 9 D CB -0.428 40.398 40.800 0.043 0.000 0.921 9 D HN 0.270 nan 8.370 nan 0.000 0.510 10 D N 0.255 120.711 120.400 0.093 0.000 2.328 10 D HA 0.029 4.699 4.640 0.048 0.000 0.221 10 D C 2.014 178.386 176.300 0.120 0.000 1.072 10 D CA -0.211 53.865 54.000 0.126 0.000 0.850 10 D CB 0.620 41.510 40.800 0.151 0.000 0.922 10 D HN 0.177 nan 8.370 nan 0.000 0.516 11 I N 1.232 121.870 120.570 0.112 0.000 2.226 11 I HA -0.211 3.989 4.170 0.048 0.000 0.245 11 I C 2.228 178.445 176.117 0.167 0.000 1.100 11 I CA 1.215 62.603 61.300 0.146 0.000 1.374 11 I CB -0.324 37.750 38.000 0.124 0.000 1.057 11 I HN -0.008 nan 8.210 nan 0.000 0.413 12 E N 0.883 121.160 120.200 0.127 0.000 2.077 12 E HA -0.129 4.250 4.350 0.048 0.000 0.193 12 E C 0.691 177.374 176.600 0.138 0.000 0.989 12 E CA 0.683 57.155 56.400 0.120 0.000 0.800 12 E CB -0.394 29.363 29.700 0.095 0.000 0.746 12 E HN 0.482 nan 8.360 nan 0.000 0.452 16 S N 0.588 116.419 115.700 0.218 0.000 2.368 16 S HA -0.068 4.431 4.470 0.048 0.000 0.225 16 S C 1.765 176.479 174.600 0.191 0.000 1.030 16 S CA 2.120 60.428 58.200 0.180 0.000 0.999 16 S CB -0.144 63.135 63.200 0.131 0.000 0.844 16 S HN 0.532 nan 8.310 nan 0.000 0.459 17 I N 0.565 121.250 120.570 0.192 0.000 2.163 17 I HA -0.218 3.981 4.170 0.048 0.000 0.243 17 I C 2.112 178.389 176.117 0.267 0.000 1.085 17 I CA 1.429 62.835 61.300 0.176 0.000 1.347 17 I CB -0.340 37.734 38.000 0.123 0.000 1.044 17 I HN 0.241 nan 8.210 nan 0.000 0.408 18 F N 1.266 121.368 119.950 0.254 0.000 2.146 18 F HA -0.174 4.382 4.527 0.049 0.000 0.298 18 F C 2.264 178.242 175.800 0.298 0.000 1.096 18 F CA 1.607 59.806 58.000 0.332 0.000 1.275 18 F CB -0.137 39.063 39.000 0.333 0.000 1.008 18 F HN -0.103 nan 8.300 nan 0.000 0.480 19 I N 0.091 120.832 120.570 0.285 0.000 2.252 19 I HA -0.263 3.936 4.170 0.048 0.000 0.245 19 I C 2.332 178.527 176.117 0.130 0.000 1.102 19 I CA 1.510 62.951 61.300 0.236 0.000 1.385 19 I CB -0.609 37.571 38.000 0.300 0.000 1.064 19 I HN 0.201 nan 8.210 nan 0.000 0.414 20 D N 1.429 121.899 120.400 0.117 0.000 2.088 20 D HA -0.220 4.449 4.640 0.048 0.000 0.191 20 D C 2.186 178.497 176.300 0.018 0.000 0.992 20 D CA 2.086 56.130 54.000 0.072 0.000 0.831 20 D CB -0.012 40.839 40.800 0.085 0.000 0.973 20 D HN 0.268 nan 8.370 nan 0.000 0.447 21 A N -0.637 122.186 122.820 0.004 0.000 1.917 21 A HA -0.207 4.142 4.320 0.048 0.000 0.219 21 A C 2.052 179.492 177.584 -0.240 0.000 1.182 21 A CA 1.536 53.507 52.037 -0.110 0.000 0.633 21 A CB -1.087 17.851 19.000 -0.105 0.000 0.819 21 A HN 0.475 nan 8.150 nan 0.000 0.448 22 Y N -0.372 119.749 120.300 -0.298 0.000 2.457 22 Y HA 0.154 4.733 4.550 0.049 0.000 0.263 22 Y C 0.485 176.316 175.900 -0.116 0.000 1.164 22 Y CA -0.114 57.807 58.100 -0.298 0.000 1.274 22 Y CB 0.016 38.062 38.460 -0.690 0.000 1.097 22 Y HN 0.380 nan 8.280 nan 0.000 0.523 23 N N 0.527 119.258 118.700 0.051 0.000 2.714 23 N HA -0.273 4.496 4.740 0.048 0.000 0.253 23 N C -0.661 174.926 175.510 0.128 0.000 1.024 23 N CA 0.575 53.666 53.050 0.068 0.000 0.726 23 N CB -1.601 36.904 38.487 0.031 0.000 0.908 23 N HN 0.277 nan 8.380 nan 0.000 0.542 24 F N 2.493 122.450 119.950 0.011 0.000 2.444 24 F HA 0.308 4.864 4.527 0.049 0.000 0.360 24 F C -1.123 174.707 175.800 0.051 0.000 1.106 24 F CA -1.955 56.075 58.000 0.050 0.000 1.170 24 F CB 0.951 40.014 39.000 0.106 0.000 1.113 24 F HN -0.001 nan 8.300 nan 0.000 0.521 25 P HA 0.193 nan 4.420 nan 0.000 0.257 25 P C 0.623 177.575 177.300 -0.580 0.000 1.241 25 P CA 0.205 63.074 63.100 -0.385 0.000 0.816 25 P CB 0.194 31.759 31.700 -0.225 0.000 1.150 26 G N 2.344 110.362 108.800 -1.303 0.000 2.611 26 G HA2 0.347 4.336 3.960 0.048 0.000 0.273 26 G HA3 0.347 4.336 3.960 0.048 0.000 0.273 26 G C -2.299 172.404 174.900 -0.328 0.000 1.305 26 G CA -0.876 43.684 45.100 -0.900 0.000 1.010 26 G HN 0.070 nan 8.290 nan 0.000 0.509 27 P HA 0.193 nan 4.420 nan 0.000 0.275 27 P C 0.625 178.058 177.300 0.220 0.000 1.227 27 P CA -0.452 62.696 63.100 0.080 0.000 0.781 27 P CB 1.787 33.515 31.700 0.047 0.000 0.906 28 R N 1.302 121.891 120.500 0.149 0.000 2.080 28 R HA -0.175 4.194 4.340 0.048 0.000 0.236 28 R C 2.026 178.358 176.300 0.053 0.000 1.137 28 R CA 1.424 57.602 56.100 0.131 0.000 0.943 28 R CB -0.405 29.947 30.300 0.086 0.000 0.846 28 R HN 0.569 nan 8.270 nan 0.000 0.431 29 E N 0.369 120.591 120.200 0.037 0.000 2.187 29 E HA -0.212 4.167 4.350 0.048 0.000 0.199 29 E C 1.738 178.324 176.600 -0.024 0.000 1.004 29 E CA 1.407 57.809 56.400 0.004 0.000 0.813 29 E CB -0.128 29.578 29.700 0.011 0.000 0.736 29 E HN 0.164 nan 8.360 nan 0.000 0.468 30 S N -0.557 115.144 115.700 0.001 0.000 2.353 30 S HA -0.145 4.354 4.470 0.048 0.000 0.222 30 S C 2.070 176.561 174.600 -0.183 0.000 1.035 30 S CA 1.612 59.792 58.200 -0.034 0.000 1.025 30 S CB -0.166 63.083 63.200 0.083 0.000 0.902 30 S HN 0.225 nan 8.310 nan 0.000 0.440 31 V N 1.723 121.452 119.914 -0.309 0.000 2.379 31 V HA -0.089 4.060 4.120 0.048 0.000 0.245 31 V C 2.397 178.090 176.094 -0.669 0.000 1.044 31 V CA 2.016 63.892 62.300 -0.706 0.000 1.036 31 V CB -0.723 30.636 31.823 -0.773 0.000 0.664 31 V HN 0.476 nan 8.190 nan 0.000 0.453 32 K N 0.702 120.911 120.400 -0.320 0.000 2.032 32 K HA -0.191 4.158 4.320 0.048 0.000 0.209 32 K C 2.318 178.864 176.600 -0.089 0.000 1.048 32 K CA 2.035 58.231 56.287 -0.152 0.000 0.927 32 K CB -0.291 32.181 32.500 -0.046 0.000 0.712 32 K HN 0.422 nan 8.250 nan 0.000 0.441 33 S N -0.011 115.643 115.700 -0.078 0.000 2.383 33 S HA -0.122 4.377 4.470 0.048 0.000 0.227 33 S C 1.970 176.545 174.600 -0.042 0.000 1.026 33 S CA 1.285 59.472 58.200 -0.022 0.000 0.981 33 S CB -0.267 62.958 63.200 0.040 0.000 0.818 33 S HN 0.423 nan 8.310 nan 0.000 0.472 34 S N 0.492 116.136 115.700 -0.093 0.000 2.368 34 S HA -0.043 4.457 4.470 0.048 0.000 0.225 34 S C 1.490 176.120 174.600 0.049 0.000 1.030 34 S CA 0.998 59.152 58.200 -0.077 0.000 0.999 34 S CB -0.346 62.745 63.200 -0.182 0.000 0.844 34 S HN 0.433 nan 8.310 nan 0.000 0.459 35 F N 1.830 121.698 119.950 -0.136 0.000 2.293 35 F HA 0.202 4.757 4.527 0.048 0.000 0.297 35 F C 2.323 178.084 175.800 -0.066 0.000 1.089 35 F CA 0.320 58.264 58.000 -0.094 0.000 1.377 35 F CB -1.177 37.773 39.000 -0.085 0.000 1.051 35 F HN 0.335 nan 8.300 nan 0.000 0.511 36 E N 0.416 120.686 120.200 0.116 0.000 2.118 36 E HA -0.220 4.160 4.350 0.048 0.000 0.195 36 E C 2.317 178.893 176.600 -0.039 0.000 0.992 36 E CA 1.394 57.812 56.400 0.030 0.000 0.804 36 E CB -0.275 29.426 29.700 0.002 0.000 0.741 36 E HN 0.357 nan 8.360 nan 0.000 0.458 37 I N 0.774 121.271 120.570 -0.121 0.000 2.252 37 I HA -0.254 3.946 4.170 0.048 0.000 0.245 37 I C 2.402 178.423 176.117 -0.160 0.000 1.102 37 I CA 0.771 61.909 61.300 -0.269 0.000 1.385 37 I CB -0.168 37.458 38.000 -0.625 0.000 1.064 37 I HN 0.001 nan 8.210 nan 0.000 0.414 38 S N 0.990 116.659 115.700 -0.051 0.000 2.359 38 S HA -0.154 4.345 4.470 0.048 0.000 0.224 38 S C 1.982 176.694 174.600 0.187 0.000 1.035 38 S CA 1.358 59.618 58.200 0.100 0.000 1.018 38 S CB -0.430 62.896 63.200 0.210 0.000 0.876 38 S HN 0.349 nan 8.310 nan 0.000 0.448 39 L N 1.059 122.338 121.223 0.092 0.000 2.201 39 L HA -0.077 4.292 4.340 0.048 0.000 0.212 39 L C 2.544 179.441 176.870 0.045 0.000 1.105 39 L CA 1.031 55.910 54.840 0.065 0.000 0.775 39 L CB -0.496 41.584 42.059 0.035 0.000 0.913 39 L HN 0.365 nan 8.230 nan 0.000 0.440 40 E N -0.257 119.951 120.200 0.012 0.000 2.072 40 E HA -0.171 4.208 4.350 0.048 0.000 0.191 40 E C 2.285 178.898 176.600 0.022 0.000 0.985 40 E CA 1.135 57.532 56.400 -0.006 0.000 0.801 40 E CB 0.077 29.744 29.700 -0.054 0.000 0.750 40 E HN 0.260 nan 8.360 nan 0.000 0.452 41 V N 0.249 120.188 119.914 0.041 0.000 2.343 41 V HA -0.191 3.958 4.120 0.048 0.000 0.247 41 V C 1.050 177.250 176.094 0.176 0.000 1.051 41 V CA 1.337 63.693 62.300 0.094 0.000 1.036 41 V CB -0.090 31.763 31.823 0.050 0.000 0.654 41 V HN 0.176 nan 8.190 nan 0.000 0.451 42 Q N -1.388 118.541 119.800 0.215 0.000 3.255 42 Q HA 0.303 4.672 4.340 0.048 0.000 0.231 42 Q C -2.185 173.862 176.000 0.077 0.000 0.935 42 Q CA -1.501 54.397 55.803 0.158 0.000 0.714 42 Q CB 1.809 30.640 28.738 0.154 0.000 1.345 42 Q HN 0.171 nan 8.270 nan 0.000 0.463 43 P HA -0.138 nan 4.420 nan 0.000 0.217 43 P C 0.011 177.317 177.300 0.010 0.000 1.148 43 P CA 1.356 64.469 63.100 0.021 0.000 0.828 43 P CB 0.295 31.995 31.700 0.001 0.000 0.783 44 D N -2.060 118.343 120.400 0.004 0.000 2.491 44 D HA 0.137 4.806 4.640 0.048 0.000 0.228 44 D C 1.414 177.793 176.300 0.132 0.000 1.183 44 D CA -0.206 53.800 54.000 0.010 0.000 0.827 44 D CB -1.022 39.693 40.800 -0.143 0.000 0.989 44 D HN 0.084 nan 8.370 nan 0.000 0.494 45 G N -0.691 108.129 108.800 0.034 0.000 2.986 45 G HA2 0.066 4.055 3.960 0.048 0.000 0.213 45 G HA3 0.066 4.055 3.960 0.048 0.000 0.213 45 G C 0.110 174.906 174.900 -0.173 0.000 1.156 45 G CA -0.127 44.911 45.100 -0.102 0.000 0.763 45 G HN 0.438 nan 8.290 nan 0.000 0.547 46 C N 1.695 120.950 119.300 -0.075 0.000 2.281 46 C HA 0.746 5.235 4.460 0.048 0.000 0.325 46 C C 0.026 174.964 174.990 -0.086 0.000 1.282 46 C CA -1.290 57.654 59.018 -0.123 0.000 1.640 46 C CB -0.663 27.002 27.740 -0.126 0.000 2.288 46 C HN 0.167 nan 8.230 nan 0.000 0.507 47 L N 6.839 127.968 121.223 -0.156 0.000 2.289 47 L HA 0.567 4.936 4.340 0.048 0.000 0.285 47 L C -0.307 176.485 176.870 -0.129 0.000 1.049 47 L CA -0.346 54.384 54.840 -0.182 0.000 0.804 47 L CB 1.174 43.088 42.059 -0.243 0.000 1.195 47 L HN 0.546 nan 8.230 nan 0.000 0.428 48 L N 2.937 124.110 121.223 -0.083 0.000 2.365 48 L HA 0.691 5.060 4.340 0.048 0.000 0.273 48 L C -0.175 176.621 176.870 -0.124 0.000 1.000 48 L CA -0.569 54.194 54.840 -0.127 0.000 0.819 48 L CB 2.101 44.125 42.059 -0.058 0.000 1.284 48 L HN 0.660 nan 8.230 nan 0.000 0.418 49 A N 3.362 126.024 122.820 -0.263 0.000 2.288 49 A HA 0.810 5.159 4.320 0.048 0.000 0.320 49 A C -1.267 176.115 177.584 -0.337 0.000 1.217 49 A CA -0.237 51.702 52.037 -0.165 0.000 0.840 49 A CB 0.464 19.397 19.000 -0.113 0.000 1.179 49 A HN 0.506 nan 8.150 nan 0.000 0.504 50 F N 1.529 121.439 119.950 -0.067 0.000 2.507 50 F HA 0.512 5.068 4.527 0.048 0.000 0.325 50 F C -0.257 175.489 175.800 -0.090 0.000 1.116 50 F CA -0.658 57.294 58.000 -0.080 0.000 0.930 50 F CB 2.333 41.306 39.000 -0.045 0.000 1.146 50 F HN 0.410 nan 8.300 nan 0.000 0.447 51 L N 5.006 126.246 121.223 0.028 0.000 2.313 51 L HA 0.443 4.812 4.340 0.048 0.000 0.273 51 L C -0.272 176.632 176.870 0.056 0.000 1.028 51 L CA -0.631 54.212 54.840 0.004 0.000 0.871 51 L CB 0.059 42.067 42.059 -0.084 0.000 1.242 51 L HN 0.615 nan 8.230 nan 0.000 0.434 52 K N 4.380 124.824 120.400 0.074 0.000 3.619 52 K HA -0.220 4.129 4.320 0.048 0.000 0.275 52 K C -0.034 176.615 176.600 0.082 0.000 0.993 52 K CA 0.744 57.069 56.287 0.063 0.000 0.787 52 K CB -0.835 31.698 32.500 0.055 0.000 1.431 52 K HN 0.889 nan 8.250 nan 0.000 0.451 53 D N -1.776 118.685 120.400 0.101 0.000 2.758 53 D HA -0.210 4.459 4.640 0.048 0.000 0.191 53 D C 0.242 176.693 176.300 0.251 0.000 1.036 53 D CA 2.059 56.127 54.000 0.113 0.000 1.030 53 D CB -0.533 40.288 40.800 0.036 0.000 1.109 53 D HN 0.684 nan 8.370 nan 0.000 0.430 54 E N 2.248 122.566 120.200 0.198 0.000 2.194 54 E HA 0.334 4.713 4.350 0.048 0.000 0.284 54 E C -2.538 174.097 176.600 0.059 0.000 1.035 54 E CA -1.893 54.580 56.400 0.122 0.000 0.836 54 E CB 0.968 30.701 29.700 0.054 0.000 1.070 54 E HN 0.012 nan 8.360 nan 0.000 0.401 55 P HA 0.020 nan 4.420 nan 0.000 0.282 55 P C -0.245 176.852 177.300 -0.339 0.000 1.262 55 P CA -0.105 62.741 63.100 -0.423 0.000 0.773 55 P CB 1.631 33.155 31.700 -0.293 0.000 0.879 56 V N 2.504 122.158 119.914 -0.434 0.000 3.359 56 V HA 0.385 4.534 4.120 0.048 0.000 0.245 56 V C 1.061 177.027 176.094 -0.214 0.000 1.247 56 V CA 1.291 63.358 62.300 -0.387 0.000 1.145 56 V CB 0.564 32.022 31.823 -0.608 0.000 0.906 56 V HN 0.815 nan 8.190 nan 0.000 0.464 60 C N -0.044 119.154 119.300 -0.170 0.000 2.797 60 C HA 0.822 5.311 4.460 0.048 0.000 0.306 60 C C -0.211 174.471 174.990 -0.513 0.000 1.207 60 C CA -0.607 58.170 59.018 -0.402 0.000 1.507 60 C CB 1.159 28.561 27.740 -0.564 0.000 2.028 60 C HN 0.841 nan 8.230 nan 0.000 0.475 61 I N 1.755 121.905 120.570 -0.699 0.000 2.509 61 I HA 0.668 4.867 4.170 0.048 0.000 0.293 61 I C -1.639 173.910 176.117 -0.946 0.000 1.020 61 I CA -0.435 60.453 61.300 -0.685 0.000 1.088 61 I CB 0.953 38.617 38.000 -0.560 0.000 1.267 61 I HN 0.590 nan 8.210 nan 0.000 0.430 62 F N 7.171 126.901 119.950 -0.366 0.000 2.460 62 F HA 0.460 5.016 4.527 0.049 0.000 0.341 62 F C -0.668 174.716 175.800 -0.694 0.000 1.130 62 F CA -0.505 57.272 58.000 -0.371 0.000 0.962 62 F CB 1.194 40.083 39.000 -0.185 0.000 1.171 62 F HN 0.164 nan 8.300 nan 0.000 0.436 63 F N 3.189 123.000 119.950 -0.232 0.000 2.404 63 F HA 0.491 5.046 4.527 0.047 0.000 0.345 63 F C -0.164 175.384 175.800 -0.419 0.000 1.110 63 F CA -0.636 57.204 58.000 -0.266 0.000 1.130 63 F CB 0.583 39.526 39.000 -0.095 0.000 1.129 63 F HN 0.346 nan 8.300 nan 0.000 0.500 64 Y N 0.558 121.078 120.300 0.367 0.000 2.943 64 Y HA 0.337 4.917 4.550 0.050 0.000 0.335 64 Y C 1.238 177.273 175.900 0.225 0.000 1.266 64 Y CA -1.094 57.173 58.100 0.280 0.000 1.123 64 Y CB 0.024 38.663 38.460 0.299 0.000 1.406 64 Y HN 0.311 nan 8.280 nan 0.000 0.707 65 N N -0.066 118.839 118.700 0.341 0.000 2.250 65 N HA -0.023 4.746 4.740 0.048 0.000 0.181 65 N C 0.817 176.424 175.510 0.162 0.000 1.017 65 N CA 1.281 54.448 53.050 0.195 0.000 0.866 65 N CB 0.031 38.602 38.487 0.141 0.000 0.985 65 N HN 0.504 nan 8.380 nan 0.000 0.429 66 K N -0.201 120.304 120.400 0.176 0.000 2.425 66 K HA 0.148 4.497 4.320 0.048 0.000 0.201 66 K C 0.247 176.929 176.600 0.136 0.000 1.128 66 K CA 0.061 56.420 56.287 0.119 0.000 1.000 66 K CB 0.915 33.459 32.500 0.073 0.000 0.961 66 K HN 0.304 nan 8.250 nan 0.000 0.555 67 Q N -0.230 119.700 119.800 0.216 0.000 2.501 67 Q HA 0.736 5.105 4.340 0.048 0.000 0.288 67 Q C -1.683 174.479 176.000 0.270 0.000 1.051 67 Q CA -1.179 54.752 55.803 0.213 0.000 0.788 67 Q CB 2.177 31.038 28.738 0.205 0.000 1.469 67 Q HN -0.038 nan 8.270 nan 0.000 0.416 68 A N 0.951 123.846 122.820 0.125 0.000 2.380 68 A HA 0.676 5.025 4.320 0.048 0.000 0.315 68 A C -1.846 175.790 177.584 0.087 0.000 1.101 68 A CA -0.650 51.341 52.037 -0.076 0.000 0.771 68 A CB 1.423 20.094 19.000 -0.549 0.000 1.287 68 A HN 0.684 nan 8.150 nan 0.000 0.436 69 W N 2.392 123.680 121.300 -0.019 0.000 2.478 69 W HA 0.566 5.256 4.660 0.050 0.000 0.318 69 W C -1.353 175.181 176.519 0.025 0.000 1.062 69 W CA -0.417 57.005 57.345 0.129 0.000 1.210 69 W CB 1.519 31.186 29.460 0.344 0.000 1.325 69 W HN 0.484 nan 8.180 nan 0.000 0.496 70 I N 4.331 124.876 120.570 -0.042 0.000 2.336 70 I HA 0.524 4.723 4.170 0.048 0.000 0.292 70 I C 0.640 176.863 176.117 0.176 0.000 0.991 70 I CA -0.007 61.280 61.300 -0.023 0.000 1.227 70 I CB 1.263 39.167 38.000 -0.160 0.000 1.366 70 I HN 0.370 nan 8.210 nan 0.000 0.466 71 G N 5.517 114.481 108.800 0.273 0.000 2.708 71 G HA2 0.783 4.772 3.960 0.048 0.000 0.289 71 G HA3 0.783 4.772 3.960 0.048 0.000 0.289 71 G C -0.865 174.209 174.900 0.290 0.000 1.416 71 G CA -0.740 44.580 45.100 0.366 0.000 0.829 71 G HN 0.578 nan 8.290 nan 0.000 0.480 75 V N 2.245 122.159 119.914 -0.000 0.000 2.588 75 V HA 0.458 4.608 4.120 0.048 0.000 0.304 75 V C 0.359 176.473 176.094 0.034 0.000 1.042 75 V CA -1.121 61.188 62.300 0.015 0.000 0.877 75 V CB 2.028 33.862 31.823 0.019 0.000 0.996 75 V HN 0.759 nan 8.190 nan 0.000 0.425 76 K N 2.769 123.217 120.400 0.079 0.000 2.489 76 K HA 0.100 4.449 4.320 0.048 0.000 0.278 76 K C 1.036 177.708 176.600 0.120 0.000 1.000 76 K CA 0.011 56.369 56.287 0.119 0.000 1.012 76 K CB 0.694 33.311 32.500 0.195 0.000 0.903 76 K HN 0.537 nan 8.250 nan 0.000 0.485 77 K N 1.589 122.021 120.400 0.052 0.000 2.113 77 K HA -0.233 4.117 4.320 0.048 0.000 0.208 77 K C 1.854 178.441 176.600 -0.021 0.000 1.047 77 K CA 1.662 57.950 56.287 0.003 0.000 0.928 77 K CB -0.124 32.365 32.500 -0.018 0.000 0.716 77 K HN 0.672 nan 8.250 nan 0.000 0.446 78 A N 0.029 122.823 122.820 -0.044 0.000 2.125 78 A HA -0.132 4.217 4.320 0.048 0.000 0.219 78 A C 1.036 178.377 177.584 -0.406 0.000 1.156 78 A CA 1.137 53.028 52.037 -0.245 0.000 0.671 78 A CB -0.295 18.489 19.000 -0.360 0.000 0.794 78 A HN 0.341 nan 8.150 nan 0.000 0.459 79 Y N -0.622 119.668 120.300 -0.017 0.000 2.500 79 Y HA 0.228 4.807 4.550 0.049 0.000 0.246 79 Y C 0.923 176.813 175.900 -0.016 0.000 1.146 79 Y CA -0.581 57.510 58.100 -0.014 0.000 1.230 79 Y CB 0.153 38.608 38.460 -0.009 0.000 1.214 79 Y HN 0.305 nan 8.280 nan 0.000 0.526 80 Q N 0.255 120.097 119.800 0.069 0.000 2.417 80 Q HA 0.215 4.584 4.340 0.048 0.000 0.241 80 Q C 0.366 176.372 176.000 0.010 0.000 1.008 80 Q CA -0.240 55.580 55.803 0.027 0.000 0.901 80 Q CB 0.501 29.230 28.738 -0.015 0.000 1.259 80 Q HN 0.082 nan 8.270 nan 0.000 0.489 81 R N 0.279 120.779 120.500 0.001 0.000 3.656 81 R HA -0.193 4.176 4.340 0.048 0.000 0.297 81 R C -0.384 175.919 176.300 0.006 0.000 1.166 81 R CA 1.413 57.508 56.100 -0.008 0.000 0.799 81 R CB -1.505 28.780 30.300 -0.025 0.000 1.285 81 R HN 0.787 nan 8.270 nan 0.000 0.477 82 R N -1.987 118.533 120.500 0.033 0.000 2.616 82 R HA 0.412 4.781 4.340 0.048 0.000 0.427 82 R C 0.991 177.337 176.300 0.077 0.000 1.030 82 R CA 0.199 56.321 56.100 0.036 0.000 1.133 82 R CB 0.394 30.712 30.300 0.029 0.000 1.444 82 R HN 0.371 nan 8.270 nan 0.000 0.578 83 G N 1.357 110.224 108.800 0.112 0.000 2.175 83 G HA2 -0.281 3.708 3.960 0.048 0.000 0.244 83 G HA3 -0.281 3.708 3.960 0.048 0.000 0.244 83 G C 0.699 175.795 174.900 0.327 0.000 0.982 83 G CA 0.329 45.556 45.100 0.210 0.000 0.641 83 G HN 0.282 nan 8.290 nan 0.000 0.527 84 I N 1.058 121.784 120.570 0.260 0.000 2.202 84 I HA 0.010 4.209 4.170 0.048 0.000 0.242 84 I C 3.017 179.176 176.117 0.071 0.000 1.091 84 I CA 1.656 63.098 61.300 0.237 0.000 1.368 84 I CB -0.599 37.505 38.000 0.173 0.000 1.058 84 I HN 0.242 nan 8.210 nan 0.000 0.410 85 G N 0.441 109.269 108.800 0.047 0.000 2.440 85 G HA2 -0.244 3.745 3.960 0.048 0.000 0.218 85 G HA3 -0.244 3.745 3.960 0.048 0.000 0.218 85 G C 1.654 176.573 174.900 0.033 0.000 1.154 85 G CA 1.507 46.613 45.100 0.010 0.000 0.767 85 G HN 0.288 nan 8.290 nan 0.000 0.552 86 T N 0.680 115.271 114.554 0.061 0.000 2.699 86 T HA -0.138 4.241 4.350 0.048 0.000 0.268 86 T C 2.197 176.990 174.700 0.154 0.000 1.036 86 T CA 1.764 63.966 62.100 0.170 0.000 1.147 86 T CB -0.158 68.817 68.868 0.178 0.000 0.862 86 T HN 0.441 nan 8.240 nan 0.000 0.446 87 E N 0.903 121.073 120.200 -0.050 0.000 2.047 87 E HA -0.086 4.293 4.350 0.048 0.000 0.191 87 E C 2.156 178.617 176.600 -0.232 0.000 0.987 87 E CA 0.963 57.174 56.400 -0.314 0.000 0.799 87 E CB -0.677 28.366 29.700 -1.096 0.000 0.752 87 E HN 0.254 nan 8.360 nan 0.000 0.449 88 V N 0.596 120.408 119.914 -0.171 0.000 2.332 88 V HA -0.233 3.916 4.120 0.048 0.000 0.248 88 V C 2.206 178.242 176.094 -0.097 0.000 1.055 88 V CA 2.063 64.284 62.300 -0.132 0.000 1.038 88 V CB -0.684 31.088 31.823 -0.085 0.000 0.651 88 V HN 0.335 nan 8.190 nan 0.000 0.450 89 F N 0.927 120.759 119.950 -0.195 0.000 2.134 89 F HA -0.162 4.394 4.527 0.048 0.000 0.299 89 F C 2.644 178.213 175.800 -0.386 0.000 1.097 89 F CA 2.116 59.948 58.000 -0.279 0.000 1.264 89 F CB -0.328 38.501 39.000 -0.284 0.000 1.001 89 F HN -0.066 nan 8.300 nan 0.000 0.479 90 R N 0.304 120.676 120.500 -0.213 0.000 2.096 90 R HA -0.221 4.149 4.340 0.048 0.000 0.240 90 R C 2.409 178.585 176.300 -0.207 0.000 1.139 90 R CA 2.027 58.026 56.100 -0.168 0.000 0.952 90 R CB -0.278 30.080 30.300 0.097 0.000 0.854 90 R HN 0.261 nan 8.270 nan 0.000 0.436 91 R N 0.015 120.394 120.500 -0.202 0.000 2.075 91 R HA -0.056 4.313 4.340 0.048 0.000 0.232 91 R C 2.426 178.590 176.300 -0.225 0.000 1.126 91 R CA 1.370 57.354 56.100 -0.192 0.000 0.963 91 R CB -0.264 29.914 30.300 -0.204 0.000 0.858 91 R HN 0.260 nan 8.270 nan 0.000 0.435 92 L N 0.151 121.191 121.223 -0.305 0.000 2.046 92 L HA -0.203 4.166 4.340 0.048 0.000 0.208 92 L C 2.192 178.858 176.870 -0.341 0.000 1.077 92 L CA 0.775 55.417 54.840 -0.330 0.000 0.747 92 L CB -0.354 41.458 42.059 -0.412 0.000 0.896 92 L HN 0.166 nan 8.230 nan 0.000 0.432 93 L N -0.024 120.917 121.223 -0.470 0.000 2.083 93 L HA -0.205 4.164 4.340 0.048 0.000 0.209 93 L C 2.509 179.281 176.870 -0.164 0.000 1.083 93 L CA 1.628 56.248 54.840 -0.367 0.000 0.752 93 L CB -0.541 41.258 42.059 -0.433 0.000 0.899 93 L HN 0.270 nan 8.230 nan 0.000 0.433 94 E N -0.474 119.645 120.200 -0.135 0.000 2.077 94 E HA -0.232 4.147 4.350 0.048 0.000 0.193 94 E C 2.299 178.885 176.600 -0.025 0.000 0.989 94 E CA 1.435 57.799 56.400 -0.059 0.000 0.800 94 E CB -0.120 29.547 29.700 -0.054 0.000 0.746 94 E HN 0.521 nan 8.360 nan 0.000 0.452 95 I N 0.445 121.004 120.570 -0.019 0.000 2.179 95 I HA -0.184 4.015 4.170 0.048 0.000 0.242 95 I C 2.500 178.708 176.117 0.150 0.000 1.088 95 I CA 1.252 62.589 61.300 0.061 0.000 1.357 95 I CB -0.444 37.615 38.000 0.099 0.000 1.051 95 I HN 0.238 nan 8.210 nan 0.000 0.409 96 G N 0.370 109.256 108.800 0.144 0.000 2.402 96 G HA2 -0.207 3.782 3.960 0.048 0.000 0.216 96 G HA3 -0.207 3.782 3.960 0.048 0.000 0.216 96 G C 1.803 176.792 174.900 0.150 0.000 1.162 96 G CA 0.346 45.591 45.100 0.242 0.000 0.777 96 G HN 0.264 nan 8.290 nan 0.000 0.539 97 R N -0.143 120.382 120.500 0.041 0.000 2.120 97 R HA 0.024 4.393 4.340 0.048 0.000 0.234 97 R C 2.729 179.039 176.300 0.016 0.000 1.123 97 R CA 0.873 56.983 56.100 0.016 0.000 0.975 97 R CB -0.190 30.106 30.300 -0.006 0.000 0.866 97 R HN 0.261 nan 8.270 nan 0.000 0.446 98 R N 0.050 120.557 120.500 0.011 0.000 2.148 98 R HA -0.085 4.284 4.340 0.048 0.000 0.227 98 R C 2.056 178.335 176.300 -0.035 0.000 1.103 98 R CA 1.128 57.219 56.100 -0.015 0.000 0.983 98 R CB 0.063 30.346 30.300 -0.028 0.000 0.874 98 R HN 0.083 nan 8.270 nan 0.000 0.451 99 K N 0.043 120.422 120.400 -0.035 0.000 2.287 99 K HA 0.057 4.406 4.320 0.048 0.000 0.199 99 K C 0.160 176.762 176.600 0.003 0.000 1.061 99 K CA 0.525 56.755 56.287 -0.095 0.000 0.976 99 K CB 0.876 33.155 32.500 -0.369 0.000 0.898 99 K HN 0.021 nan 8.250 nan 0.000 0.492 100 V N -1.468 118.502 119.914 0.093 0.000 3.102 100 V HA 0.413 4.562 4.120 0.048 0.000 0.312 100 V C -0.642 175.484 176.094 0.055 0.000 1.135 100 V CA -0.834 61.527 62.300 0.102 0.000 1.022 100 V CB 1.939 33.877 31.823 0.192 0.000 1.056 100 V HN -0.079 nan 8.190 nan 0.000 0.436 101 D N 0.476 120.896 120.400 0.033 0.000 2.369 101 D HA 0.221 4.890 4.640 0.048 0.000 0.211 101 D C 0.306 176.590 176.300 -0.026 0.000 1.077 101 D CA 0.688 54.688 54.000 -0.001 0.000 0.842 101 D CB 0.855 41.654 40.800 -0.003 0.000 0.947 101 D HN 0.737 nan 8.370 nan 0.000 0.509 102 T N 0.776 115.321 114.554 -0.014 0.000 2.881 102 T HA 0.558 4.937 4.350 0.048 0.000 0.290 102 T C -0.143 174.524 174.700 -0.056 0.000 1.000 102 T CA -0.427 61.641 62.100 -0.054 0.000 0.978 102 T CB 1.994 70.841 68.868 -0.035 0.000 0.997 102 T HN -0.165 nan 8.240 nan 0.000 0.443 103 I N 3.026 123.519 120.570 -0.128 0.000 2.465 103 I HA 0.581 4.780 4.170 0.048 0.000 0.291 103 I C 0.034 176.074 176.117 -0.127 0.000 1.014 103 I CA -0.827 60.408 61.300 -0.109 0.000 1.093 103 I CB 1.961 39.925 38.000 -0.060 0.000 1.267 103 I HN 0.352 nan 8.210 nan 0.000 0.431 104 R N 5.573 125.879 120.500 -0.324 0.000 2.888 104 R HA 0.918 5.287 4.340 0.048 0.000 0.264 104 R C -1.646 173.975 176.300 -1.132 0.000 1.045 104 R CA -0.892 54.820 56.100 -0.646 0.000 0.962 104 R CB 2.422 32.134 30.300 -0.979 0.000 1.210 104 R HN 0.473 nan 8.270 nan 0.000 0.479 105 L N -2.886 117.758 121.223 -0.965 0.000 2.940 105 L HA 0.540 4.909 4.340 0.048 0.000 0.270 105 L C -1.735 175.042 176.870 -0.154 0.000 1.030 105 L CA -0.926 53.503 54.840 -0.684 0.000 0.928 105 L CB 1.791 43.477 42.059 -0.621 0.000 1.506 105 L HN 0.374 nan 8.230 nan 0.000 0.405 106 D N 1.656 122.144 120.400 0.147 0.000 2.441 106 D HA 0.598 5.267 4.640 0.048 0.000 0.231 106 D C -0.624 175.679 176.300 0.005 0.000 1.073 106 D CA -0.060 54.036 54.000 0.160 0.000 0.850 106 D CB 2.125 43.154 40.800 0.382 0.000 1.062 106 D HN 0.956 nan 8.370 nan 0.000 0.524 107 A N 2.219 125.052 122.820 0.021 0.000 2.309 107 A HA 0.440 4.789 4.320 0.048 0.000 0.290 107 A C 0.874 178.507 177.584 0.082 0.000 1.206 107 A CA -0.497 51.627 52.037 0.145 0.000 0.850 107 A CB 0.467 19.646 19.000 0.299 0.000 1.118 107 A HN 0.490 nan 8.150 nan 0.000 0.523 108 S N 2.334 118.074 115.700 0.065 0.000 2.641 108 S HA 0.220 4.719 4.470 0.048 0.000 0.261 108 S C 1.195 175.810 174.600 0.025 0.000 1.257 108 S CA 0.261 58.463 58.200 0.003 0.000 0.983 108 S CB 0.666 63.862 63.200 -0.006 0.000 0.990 108 S HN 0.636 nan 8.310 nan 0.000 0.572 109 S N 0.559 116.246 115.700 -0.022 0.000 2.382 109 S HA -0.121 4.378 4.470 0.048 0.000 0.228 109 S C 2.038 176.617 174.600 -0.035 0.000 1.027 109 S CA 1.342 59.521 58.200 -0.035 0.000 0.991 109 S CB -0.509 62.657 63.200 -0.056 0.000 0.823 109 S HN 0.723 nan 8.310 nan 0.000 0.469 110 Q N 0.188 119.946 119.800 -0.070 0.000 2.123 110 Q HA 0.007 4.376 4.340 0.048 0.000 0.199 110 Q C 2.483 178.381 176.000 -0.171 0.000 0.966 110 Q CA 1.160 56.896 55.803 -0.112 0.000 0.845 110 Q CB -0.361 28.293 28.738 -0.140 0.000 0.907 110 Q HN 0.614 nan 8.270 nan 0.000 0.439 111 G N -0.224 108.464 108.800 -0.187 0.000 2.430 111 G HA2 -0.275 3.714 3.960 0.048 0.000 0.216 111 G HA3 -0.275 3.714 3.960 0.048 0.000 0.216 111 G C 1.124 175.645 174.900 -0.632 0.000 1.146 111 G CA 0.311 45.121 45.100 -0.483 0.000 0.793 111 G HN 0.328 nan 8.290 nan 0.000 0.537 112 Y N 1.905 122.041 120.300 -0.274 0.000 2.096 112 Y HA -0.240 4.339 4.550 0.048 0.000 0.278 112 Y C 2.741 178.525 175.900 -0.193 0.000 1.192 112 Y CA 2.085 60.108 58.100 -0.128 0.000 1.143 112 Y CB -0.445 37.984 38.460 -0.051 0.000 0.963 112 Y HN 0.136 nan 8.280 nan 0.000 0.505 113 G N -0.251 108.488 108.800 -0.102 0.000 2.422 113 G HA2 -0.245 3.744 3.960 0.048 0.000 0.218 113 G HA3 -0.245 3.744 3.960 0.048 0.000 0.218 113 G C 1.711 176.461 174.900 -0.250 0.000 1.140 113 G CA 0.811 45.832 45.100 -0.131 0.000 0.775 113 G HN 0.512 nan 8.290 nan 0.000 0.545 114 L N -0.696 120.275 121.223 -0.420 0.000 1.994 114 L HA -0.094 4.275 4.340 0.048 0.000 0.208 114 L C 2.702 179.365 176.870 -0.345 0.000 1.071 114 L CA 1.424 55.997 54.840 -0.445 0.000 0.745 114 L CB -0.229 41.394 42.059 -0.727 0.000 0.892 114 L HN 0.297 nan 8.230 nan 0.000 0.431 115 Y N -0.213 119.849 120.300 -0.395 0.000 2.293 115 Y HA -0.220 4.360 4.550 0.049 0.000 0.291 115 Y C 2.549 178.405 175.900 -0.072 0.000 1.137 115 Y CA 1.087 58.912 58.100 -0.458 0.000 1.202 115 Y CB -0.761 37.242 38.460 -0.761 0.000 0.990 115 Y HN 0.171 nan 8.280 nan 0.000 0.537 116 K N 0.837 121.179 120.400 -0.098 0.000 2.147 116 K HA -0.156 4.193 4.320 0.048 0.000 0.205 116 K C 1.855 178.463 176.600 0.013 0.000 1.049 116 K CA 1.204 57.445 56.287 -0.078 0.000 0.936 116 K CB -0.030 32.324 32.500 -0.243 0.000 0.722 116 K HN 0.184 nan 8.250 nan 0.000 0.446 117 K N -0.640 119.742 120.400 -0.029 0.000 2.211 117 K HA -0.130 4.219 4.320 0.048 0.000 0.204 117 K C 1.050 177.547 176.600 -0.172 0.000 1.047 117 K CA 1.192 57.399 56.287 -0.133 0.000 0.935 117 K CB -0.031 32.315 32.500 -0.258 0.000 0.728 117 K HN 0.125 nan 8.250 nan 0.000 0.452 118 F N 0.720 120.765 119.950 0.158 0.000 2.692 118 F HA 0.150 4.706 4.527 0.049 0.000 0.303 118 F C 0.130 176.076 175.800 0.243 0.000 1.114 118 F CA 0.082 58.244 58.000 0.271 0.000 1.361 118 F CB 0.131 39.447 39.000 0.527 0.000 1.063 118 F HN -0.119 nan 8.300 nan 0.000 0.550 119 K N -1.451 119.114 120.400 0.276 0.000 3.423 119 K HA -0.217 4.133 4.320 0.048 0.000 0.306 119 K C -0.299 176.351 176.600 0.084 0.000 1.331 119 K CA 0.039 56.399 56.287 0.122 0.000 0.905 119 K CB -2.154 30.374 32.500 0.046 0.000 1.332 119 K HN 0.128 nan 8.250 nan 0.000 0.473 120 F N 1.357 121.343 119.950 0.060 0.000 2.578 120 F HA 0.070 4.626 4.527 0.048 0.000 0.376 120 F C 1.279 177.054 175.800 -0.041 0.000 1.085 120 F CA -0.057 57.944 58.000 0.001 0.000 1.260 120 F CB 0.474 39.472 39.000 -0.003 0.000 1.095 120 F HN -0.065 nan 8.300 nan 0.000 0.573 121 V N 0.322 120.281 119.914 0.074 0.000 2.630 121 V HA 0.508 4.657 4.120 0.048 0.000 0.305 121 V C -0.359 175.778 176.094 0.071 0.000 1.046 121 V CA -1.249 61.083 62.300 0.053 0.000 0.934 121 V CB 1.579 33.410 31.823 0.013 0.000 1.003 121 V HN 0.485 nan 8.190 nan 0.000 0.451 122 D N 3.019 123.477 120.400 0.097 0.000 2.455 122 D HA 0.221 4.890 4.640 0.048 0.000 0.241 122 D C 0.651 176.979 176.300 0.047 0.000 1.138 122 D CA 0.230 54.294 54.000 0.107 0.000 0.877 122 D CB 1.667 42.558 40.800 0.152 0.000 1.187 122 D HN 0.787 nan 8.370 nan 0.000 0.451 123 E N 0.896 121.081 120.200 -0.025 0.000 2.118 123 E HA 0.098 4.477 4.350 0.048 0.000 0.203 123 E C -0.325 176.278 176.600 0.005 0.000 0.958 123 E CA 0.156 56.498 56.400 -0.097 0.000 0.957 123 E CB 0.374 29.856 29.700 -0.363 0.000 1.205 123 E HN 0.583 nan 8.360 nan 0.000 0.494 124 Y N -1.294 119.079 120.300 0.122 0.000 2.656 124 Y HA 0.510 5.088 4.550 0.048 0.000 0.334 124 Y C -0.949 175.024 175.900 0.123 0.000 1.179 124 Y CA -1.464 56.701 58.100 0.108 0.000 1.050 124 Y CB 0.508 39.025 38.460 0.094 0.000 1.308 124 Y HN -0.220 nan 8.280 nan 0.000 0.456 125 R N 0.644 121.341 120.500 0.328 0.000 2.490 125 R HA 0.610 4.979 4.340 0.048 0.000 0.278 125 R C -0.835 175.658 176.300 0.322 0.000 1.069 125 R CA -0.295 55.952 56.100 0.244 0.000 1.080 125 R CB 1.001 31.395 30.300 0.157 0.000 1.030 125 R HN 0.843 nan 8.270 nan 0.000 0.491 126 T N -1.218 113.514 114.554 0.297 0.000 2.833 126 T HA 0.395 4.774 4.350 0.048 0.000 0.297 126 T C -0.291 174.600 174.700 0.319 0.000 1.015 126 T CA -0.833 61.468 62.100 0.335 0.000 0.963 126 T CB 1.196 70.340 68.868 0.459 0.000 0.955 126 T HN 0.158 nan 8.240 nan 0.000 0.449 127 V N 3.690 123.715 119.914 0.185 0.000 2.384 127 V HA 0.504 4.653 4.120 0.048 0.000 0.287 127 V C 0.468 176.532 176.094 -0.050 0.000 1.020 127 V CA -1.016 61.314 62.300 0.050 0.000 0.850 127 V CB 1.394 33.206 31.823 -0.018 0.000 0.987 127 V HN 0.883 nan 8.190 nan 0.000 0.436 128 R N 3.734 124.187 120.500 -0.078 0.000 2.234 128 R HA 0.441 4.810 4.340 0.048 0.000 0.324 128 R C -1.623 174.530 176.300 -0.245 0.000 1.054 128 R CA -0.236 55.809 56.100 -0.093 0.000 0.912 128 R CB 0.494 30.807 30.300 0.022 0.000 1.030 128 R HN 0.647 nan 8.270 nan 0.000 0.455 129 Y N 1.639 121.946 120.300 0.011 0.000 2.446 129 Y HA 0.256 4.834 4.550 0.048 0.000 0.345 129 Y C -0.078 175.825 175.900 0.005 0.000 0.984 129 Y CA -0.753 57.358 58.100 0.018 0.000 1.058 129 Y CB 1.996 40.463 38.460 0.011 0.000 1.220 129 Y HN 0.550 nan 8.280 nan 0.000 0.455 130 E N 3.462 123.778 120.200 0.194 0.000 2.166 130 E HA 0.524 4.903 4.350 0.048 0.000 0.275 130 E C -1.254 175.439 176.600 0.154 0.000 0.941 130 E CA -0.380 56.096 56.400 0.125 0.000 0.784 130 E CB 0.969 30.727 29.700 0.096 0.000 1.115 130 E HN 0.632 nan 8.360 nan 0.000 0.399 134 R N 2.666 122.918 120.500 -0.413 0.000 2.296 134 R HA 0.247 4.617 4.340 0.048 0.000 0.323 134 R C -2.276 173.746 176.300 -0.464 0.000 1.067 134 R CA -1.273 54.415 56.100 -0.686 0.000 0.946 134 R CB 0.247 30.395 30.300 -0.253 0.000 0.991 134 R HN 0.126 nan 8.270 nan 0.000 0.448 135 P HA -0.027 nan 4.420 nan 0.000 0.266 135 P C -0.566 176.568 177.300 -0.277 0.000 1.195 135 P CA 0.217 63.039 63.100 -0.463 0.000 0.768 135 P CB 0.498 31.820 31.700 -0.630 0.000 0.838 136 I N 3.834 124.287 120.570 -0.195 0.000 2.260 136 I HA 0.199 4.398 4.170 0.048 0.000 0.297 136 I C 0.695 176.743 176.117 -0.116 0.000 1.143 136 I CA 0.255 61.480 61.300 -0.125 0.000 1.271 136 I CB -0.485 37.458 38.000 -0.094 0.000 1.461 136 I HN 0.324 nan 8.210 nan 0.000 0.530 137 K N 4.657 124.992 120.400 -0.107 0.000 2.545 137 K HA 0.423 4.772 4.320 0.048 0.000 0.291 137 K C -0.559 175.999 176.600 -0.069 0.000 1.093 137 K CA -0.526 55.705 56.287 -0.095 0.000 1.012 137 K CB 0.751 33.173 32.500 -0.130 0.000 1.354 137 K HN 0.497 nan 8.250 nan 0.000 0.460 138 R N 1.340 121.813 120.500 -0.044 0.000 2.539 138 R HA 0.633 5.002 4.340 0.048 0.000 0.275 138 R C -0.052 176.236 176.300 -0.020 0.000 1.077 138 R CA 0.277 56.362 56.100 -0.024 0.000 1.097 138 R CB 0.159 30.449 30.300 -0.016 0.000 1.018 138 R HN 0.594 nan 8.270 nan 0.000 0.483 139 V N -1.723 118.189 119.914 -0.004 0.000 2.735 139 V HA 0.804 4.953 4.120 0.048 0.000 0.310 139 V C -0.398 175.701 176.094 0.008 0.000 1.061 139 V CA -1.065 61.235 62.300 0.001 0.000 0.913 139 V CB 2.238 34.066 31.823 0.007 0.000 1.005 139 V HN 0.868 nan 8.190 nan 0.000 0.428 140 E N 1.318 121.520 120.200 0.004 0.000 2.235 140 E HA 0.745 5.124 4.350 0.048 0.000 0.265 140 E C 0.944 177.549 176.600 0.009 0.000 0.940 140 E CA -0.134 56.270 56.400 0.006 0.000 0.819 140 E CB 1.379 31.079 29.700 0.001 0.000 1.206 140 E HN 2.360 nan 8.360 nan 0.000 0.409 141 G N -0.543 108.264 108.800 0.013 0.000 2.175 141 G HA2 -0.258 3.731 3.960 0.048 0.000 0.244 141 G HA3 -0.258 3.731 3.960 0.048 0.000 0.244 141 G C 0.108 175.025 174.900 0.027 0.000 0.982 141 G CA 0.046 45.153 45.100 0.013 0.000 0.641 141 G HN 0.662 nan 8.290 nan 0.000 0.527 142 V N 1.660 121.596 119.914 0.037 0.000 2.394 142 V HA 0.695 4.844 4.120 0.048 0.000 0.282 142 V C 0.676 176.806 176.094 0.061 0.000 1.031 142 V CA -0.244 62.090 62.300 0.057 0.000 0.881 142 V CB 1.523 33.380 31.823 0.057 0.000 0.982 142 V HN 1.044 nan 8.190 nan 0.000 0.451 143 V N 1.672 121.634 119.914 0.079 0.000 2.864 143 V HA 0.690 4.839 4.120 0.048 0.000 0.314 143 V C -0.414 175.727 176.094 0.079 0.000 1.073 143 V CA -0.860 61.483 62.300 0.072 0.000 0.956 143 V CB 1.963 33.830 31.823 0.074 0.000 1.023 143 V HN 0.892 nan 8.190 nan 0.000 0.435 144 E N 2.115 122.350 120.200 0.059 0.000 2.197 144 E HA 0.625 5.004 4.350 0.048 0.000 0.281 144 E C -0.848 175.777 176.600 0.042 0.000 0.995 144 E CA -0.725 55.706 56.400 0.051 0.000 0.808 144 E CB 1.919 31.643 29.700 0.040 0.000 1.093 144 E HN 0.974 nan 8.360 nan 0.000 0.394 145 V N 2.910 122.842 119.914 0.031 0.000 2.628 145 V HA 0.309 4.459 4.120 0.048 0.000 0.306 145 V C 0.911 176.998 176.094 -0.012 0.000 1.045 145 V CA -0.812 61.496 62.300 0.013 0.000 0.905 145 V CB 1.613 33.446 31.823 0.015 0.000 0.997 145 V HN 0.861 nan 8.190 nan 0.000 0.436 146 N N 2.274 120.967 118.700 -0.011 0.000 2.270 146 N HA -0.055 4.714 4.740 0.048 0.000 0.181 146 N C 0.361 175.848 175.510 -0.039 0.000 1.016 146 N CA 0.479 53.518 53.050 -0.018 0.000 0.870 146 N CB 0.109 38.590 38.487 -0.009 0.000 0.979 146 N HN 0.526 nan 8.380 nan 0.000 0.431 147 K N 0.600 120.969 120.400 -0.053 0.000 2.316 147 K HA 0.488 4.837 4.320 0.048 0.000 0.251 147 K C -0.248 176.275 176.600 -0.128 0.000 0.934 147 K CA -0.693 55.548 56.287 -0.076 0.000 0.802 147 K CB 2.159 34.625 32.500 -0.057 0.000 1.171 147 K HN 0.138 nan 8.250 nan 0.000 0.426 148 I N 4.677 125.145 120.570 -0.170 0.000 2.505 148 I HA 0.158 4.357 4.170 0.048 0.000 0.287 148 I C -1.661 174.289 176.117 -0.278 0.000 1.104 148 I CA -1.593 59.544 61.300 -0.272 0.000 1.387 148 I CB 0.640 38.470 38.000 -0.284 0.000 1.404 148 I HN 0.460 nan 8.210 nan 0.000 0.528 149 P HA 0.199 nan 4.420 nan 0.000 0.276 149 P C -0.021 177.045 177.300 -0.391 0.000 1.252 149 P CA -0.474 62.420 63.100 -0.344 0.000 0.802 149 P CB 0.776 32.236 31.700 -0.401 0.000 1.035 150 N N 0.623 119.215 118.700 -0.180 0.000 2.166 150 N HA -0.111 4.658 4.740 0.048 0.000 0.186 150 N C 1.691 177.154 175.510 -0.078 0.000 1.019 150 N CA 1.192 54.180 53.050 -0.103 0.000 0.856 150 N CB -0.437 38.049 38.487 -0.002 0.000 0.993 150 N HN 0.674 nan 8.380 nan 0.000 0.426 151 W N 0.701 121.982 121.300 -0.032 0.000 2.425 151 W HA 0.029 4.687 4.660 -0.004 0.000 0.277 151 W C 1.154 177.661 176.519 -0.020 0.000 1.231 151 W CA 0.192 57.529 57.345 -0.013 0.000 1.248 151 W CB -0.969 28.492 29.460 0.002 0.000 1.117 151 W HN -0.202 nan 8.180 nan 0.000 0.568 152 V N 2.368 121.758 119.914 -0.873 0.000 2.379 152 V HA -0.258 3.891 4.120 0.048 0.000 0.245 152 V C 2.649 178.466 176.094 -0.463 0.000 1.044 152 V CA 2.255 64.030 62.300 -0.875 0.000 1.036 152 V CB -0.722 30.322 31.823 -1.298 0.000 0.664 152 V HN 0.050 nan 8.190 nan 0.000 0.453 153 K N 0.001 120.179 120.400 -0.370 0.000 2.063 153 K HA -0.244 4.105 4.320 0.048 0.000 0.208 153 K C 2.119 178.671 176.600 -0.081 0.000 1.048 153 K CA 1.938 58.099 56.287 -0.209 0.000 0.928 153 K CB -0.194 32.211 32.500 -0.159 0.000 0.713 153 K HN 0.536 nan 8.250 nan 0.000 0.442 154 E N 0.818 121.004 120.200 -0.023 0.000 2.047 154 E HA -0.117 4.263 4.350 0.048 0.000 0.191 154 E C 2.028 178.681 176.600 0.089 0.000 0.987 154 E CA 0.763 57.193 56.400 0.049 0.000 0.799 154 E CB -0.023 29.731 29.700 0.090 0.000 0.752 154 E HN 0.238 nan 8.360 nan 0.000 0.449 155 I N 0.907 121.565 120.570 0.147 0.000 2.394 155 I HA -0.247 3.952 4.170 0.048 0.000 0.251 155 I C 1.779 178.004 176.117 0.181 0.000 1.136 155 I CA 1.256 62.677 61.300 0.202 0.000 1.425 155 I CB 0.117 38.320 38.000 0.338 0.000 1.079 155 I HN 0.085 nan 8.210 nan 0.000 0.425 156 D N 0.654 121.158 120.400 0.173 0.000 2.149 156 D HA -0.248 4.421 4.640 0.048 0.000 0.201 156 D C 2.127 178.463 176.300 0.059 0.000 0.972 156 D CA 1.080 55.166 54.000 0.143 0.000 0.835 156 D CB 0.065 40.929 40.800 0.108 0.000 0.966 156 D HN 0.063 nan 8.370 nan 0.000 0.476 157 K N 1.063 121.492 120.400 0.049 0.000 2.097 157 K HA -0.157 4.193 4.320 0.048 0.000 0.206 157 K C 1.939 178.562 176.600 0.038 0.000 1.049 157 K CA 1.380 57.697 56.287 0.050 0.000 0.933 157 K CB -0.166 32.354 32.500 0.034 0.000 0.717 157 K HN 0.017 nan 8.250 nan 0.000 0.442 158 K N -0.516 119.910 120.400 0.043 0.000 2.025 158 K HA -0.058 4.291 4.320 0.048 0.000 0.207 158 K C 1.955 178.562 176.600 0.011 0.000 1.049 158 K CA 1.219 57.527 56.287 0.035 0.000 0.933 158 K CB -0.270 32.264 32.500 0.058 0.000 0.714 158 K HN 0.225 nan 8.250 nan 0.000 0.438 159 A N 0.464 123.275 122.820 -0.014 0.000 1.855 159 A HA -0.134 4.215 4.320 0.048 0.000 0.215 159 A C 1.949 179.411 177.584 -0.204 0.000 1.191 159 A CA 1.225 53.192 52.037 -0.117 0.000 0.613 159 A CB -0.696 18.177 19.000 -0.210 0.000 0.829 159 A HN 0.482 nan 8.150 nan 0.000 0.442 160 F N -0.068 119.648 119.950 -0.390 0.000 2.512 160 F HA 0.304 4.858 4.527 0.045 0.000 0.296 160 F C 1.730 177.456 175.800 -0.123 0.000 1.110 160 F CA 0.906 58.691 58.000 -0.357 0.000 1.446 160 F CB -0.029 38.750 39.000 -0.369 0.000 1.092 160 F HN 0.433 nan 8.300 nan 0.000 0.554 161 G N 0.787 109.519 108.800 -0.113 0.000 2.159 161 G HA2 -0.225 3.764 3.960 0.048 0.000 0.256 161 G HA3 -0.225 3.764 3.960 0.048 0.000 0.256 161 G C -0.110 174.705 174.900 -0.141 0.000 0.977 161 G CA 0.381 45.401 45.100 -0.134 0.000 0.652 161 G HN 0.492 nan 8.290 nan 0.000 0.531 162 D N -1.152 119.188 120.400 -0.099 0.000 2.713 162 D HA 0.377 5.046 4.640 0.048 0.000 0.306 162 D C -1.894 174.488 176.300 0.137 0.000 1.299 162 D CA -0.392 53.605 54.000 -0.005 0.000 0.823 162 D CB 1.386 42.121 40.800 -0.107 0.000 1.353 162 D HN -0.061 nan 8.370 nan 0.000 0.447 163 D N 0.428 120.909 120.400 0.134 0.000 2.396 163 D HA 0.253 4.922 4.640 0.048 0.000 0.225 163 D C 0.086 176.448 176.300 0.104 0.000 1.121 163 D CA -0.212 53.852 54.000 0.107 0.000 0.853 163 D CB 0.333 41.195 40.800 0.104 0.000 1.043 163 D HN 0.374 nan 8.370 nan 0.000 0.500 164 R N 3.311 123.786 120.500 -0.042 0.000 2.662 164 R HA 0.243 4.612 4.340 0.048 0.000 0.396 164 R C 0.752 177.004 176.300 -0.080 0.000 1.096 164 R CA -0.456 55.568 56.100 -0.127 0.000 1.081 164 R CB 0.068 30.016 30.300 -0.588 0.000 1.382 164 R HN 0.198 nan 8.270 nan 0.000 0.580 165 I N 2.334 122.875 120.570 -0.049 0.000 2.361 165 I HA -0.231 3.968 4.170 0.048 0.000 0.251 165 I C 2.499 178.588 176.117 -0.047 0.000 1.133 165 I CA 1.407 62.657 61.300 -0.082 0.000 1.413 165 I CB -0.826 37.123 38.000 -0.084 0.000 1.073 165 I HN 0.424 nan 8.210 nan 0.000 0.424 166 R N 0.664 121.171 120.500 0.011 0.000 2.148 166 R HA -0.062 4.307 4.340 0.048 0.000 0.227 166 R C 1.887 178.197 176.300 0.016 0.000 1.103 166 R CA 1.145 57.257 56.100 0.020 0.000 0.983 166 R CB -0.828 29.506 30.300 0.057 0.000 0.874 166 R HN 0.166 nan 8.270 nan 0.000 0.451 167 V N 1.910 121.843 119.914 0.031 0.000 2.283 167 V HA -0.176 3.973 4.120 0.048 0.000 0.243 167 V C 2.523 178.659 176.094 0.070 0.000 1.039 167 V CA 1.531 63.854 62.300 0.039 0.000 1.016 167 V CB -0.537 31.302 31.823 0.026 0.000 0.650 167 V HN 0.235 nan 8.190 nan 0.000 0.449 168 L N -0.102 121.111 121.223 -0.017 0.000 2.013 168 L HA -0.279 4.090 4.340 0.048 0.000 0.212 168 L C 2.605 179.464 176.870 -0.019 0.000 1.073 168 L CA 2.053 56.867 54.840 -0.042 0.000 0.753 168 L CB -0.765 41.212 42.059 -0.137 0.000 0.890 168 L HN 0.374 nan 8.230 nan 0.000 0.432 169 E N -0.100 120.073 120.200 -0.045 0.000 2.085 169 E HA -0.241 4.138 4.350 0.048 0.000 0.194 169 E C 2.298 178.867 176.600 -0.051 0.000 0.994 169 E CA 1.225 57.595 56.400 -0.050 0.000 0.801 169 E CB -0.190 29.479 29.700 -0.051 0.000 0.743 169 E HN 0.524 nan 8.360 nan 0.000 0.453 170 A N 0.481 123.260 122.820 -0.067 0.000 1.902 170 A HA -0.129 4.220 4.320 0.048 0.000 0.217 170 A C 0.797 178.235 177.584 -0.245 0.000 1.181 170 A CA 0.945 52.890 52.037 -0.153 0.000 0.623 170 A CB -0.569 18.312 19.000 -0.199 0.000 0.818 170 A HN 0.152 nan 8.150 nan 0.000 0.443 174 R N 0.803 121.288 120.500 -0.024 0.000 2.427 174 R HA 0.274 4.643 4.340 0.048 0.000 0.262 174 R C 0.748 177.142 176.300 0.157 0.000 0.943 174 R CA 0.872 56.997 56.100 0.042 0.000 1.081 174 R CB 1.400 31.703 30.300 0.006 0.000 1.166 174 R HN 0.409 nan 8.270 nan 0.000 0.534 175 G N 0.489 109.365 108.800 0.126 0.000 2.192 175 G HA2 -0.239 3.750 3.960 0.048 0.000 0.193 175 G HA3 -0.239 3.750 3.960 0.048 0.000 0.193 175 G C 0.322 175.328 174.900 0.176 0.000 0.999 175 G CA -0.158 45.023 45.100 0.134 0.000 0.659 175 G HN 0.496 nan 8.290 nan 0.000 0.503 176 A N 0.388 123.357 122.820 0.247 0.000 2.531 176 A HA 0.634 4.983 4.320 0.048 0.000 0.236 176 A C 0.709 178.360 177.584 0.111 0.000 1.062 176 A CA 0.576 52.759 52.037 0.243 0.000 0.760 176 A CB 0.160 19.281 19.000 0.202 0.000 0.995 176 A HN 0.554 nan 8.150 nan 0.000 0.501 177 R N 0.788 121.339 120.500 0.085 0.000 2.393 177 R HA 0.475 4.844 4.340 0.048 0.000 0.310 177 R C -1.110 175.216 176.300 0.045 0.000 0.968 177 R CA -0.723 55.408 56.100 0.051 0.000 0.867 177 R CB 1.485 31.811 30.300 0.044 0.000 1.124 177 R HN 0.568 nan 8.270 nan 0.000 0.450 178 L N 4.894 126.134 121.223 0.029 0.000 2.255 178 L HA 0.369 4.739 4.340 0.048 0.000 0.289 178 L C -1.222 175.685 176.870 0.061 0.000 1.046 178 L CA -0.066 54.793 54.840 0.031 0.000 0.816 178 L CB 0.674 42.705 42.059 -0.048 0.000 1.197 178 L HN 0.507 nan 8.230 nan 0.000 0.427 179 L N 5.071 126.358 121.223 0.107 0.000 2.295 179 L HA 0.568 4.938 4.340 0.048 0.000 0.285 179 L C -0.757 176.224 176.870 0.186 0.000 1.035 179 L CA -0.539 54.370 54.840 0.117 0.000 0.806 179 L CB 1.546 43.660 42.059 0.091 0.000 1.214 179 L HN 0.604 nan 8.230 nan 0.000 0.426 180 C N 2.500 121.922 119.300 0.205 0.000 2.547 180 C HA 0.834 5.323 4.460 0.048 0.000 0.313 180 C C 0.190 175.331 174.990 0.250 0.000 1.191 180 C CA -0.782 58.439 59.018 0.339 0.000 1.474 180 C CB 1.442 29.449 27.740 0.445 0.000 2.081 180 C HN 0.877 nan 8.230 nan 0.000 0.476 181 A N 2.923 125.884 122.820 0.236 0.000 2.330 181 A HA 0.768 5.117 4.320 0.048 0.000 0.313 181 A C -0.061 177.522 177.584 -0.002 0.000 1.124 181 A CA -0.083 52.010 52.037 0.092 0.000 0.774 181 A CB 0.378 19.413 19.000 0.057 0.000 1.198 181 A HN 1.039 nan 8.150 nan 0.000 0.465 182 E N 0.722 120.885 120.200 -0.061 0.000 3.431 182 E HA -0.266 4.113 4.350 0.048 0.000 0.294 182 E C -0.418 175.928 176.600 -0.424 0.000 1.487 182 E CA 1.696 57.993 56.400 -0.172 0.000 2.027 182 E CB -0.456 29.161 29.700 -0.138 0.000 1.966 182 E HN 0.719 nan 8.360 nan 0.000 0.482 183 N N 0.902 119.224 118.700 -0.629 0.000 2.467 183 N HA 0.207 4.976 4.740 0.048 0.000 0.278 183 N C -0.739 174.263 175.510 -0.847 0.000 1.306 183 N CA 0.172 52.379 53.050 -1.405 0.000 0.905 183 N CB 0.730 38.444 38.487 -1.288 0.000 1.236 183 N HN 0.275 nan 8.380 nan 0.000 0.509 184 E N -0.850 119.128 120.200 -0.370 0.000 2.601 184 E HA 0.343 4.723 4.350 0.048 0.000 0.219 184 E C 0.362 177.040 176.600 0.131 0.000 0.964 184 E CA -0.357 56.010 56.400 -0.055 0.000 1.050 184 E CB 1.311 30.976 29.700 -0.058 0.000 1.068 184 E HN 0.237 nan 8.360 nan 0.000 0.496 185 G N 1.312 110.284 108.800 0.287 0.000 2.547 185 G HA2 0.458 4.447 3.960 0.048 0.000 0.291 185 G HA3 0.458 4.447 3.960 0.048 0.000 0.291 185 G C -1.727 173.457 174.900 0.474 0.000 1.471 185 G CA -0.881 44.408 45.100 0.315 0.000 0.798 185 G HN 0.086 nan 8.290 nan 0.000 0.504 186 F N -0.804 119.250 119.950 0.174 0.000 2.645 186 F HA 0.909 5.468 4.527 0.054 0.000 0.310 186 F C -0.155 175.663 175.800 0.030 0.000 1.102 186 F CA -0.813 57.240 58.000 0.089 0.000 0.952 186 F CB 1.781 40.768 39.000 -0.021 0.000 1.326 186 F HN 0.983 nan 8.300 nan 0.000 0.456 187 G N 1.800 110.654 108.800 0.091 0.000 2.620 187 G HA2 0.608 4.597 3.960 0.048 0.000 0.301 187 G HA3 0.608 4.597 3.960 0.048 0.000 0.301 187 G C -2.709 172.276 174.900 0.141 0.000 1.347 187 G CA -1.034 44.057 45.100 -0.013 0.000 0.971 187 G HN 0.890 nan 8.290 nan 0.000 0.488 188 L N 1.981 123.255 121.223 0.084 0.000 2.296 188 L HA 0.740 5.109 4.340 0.048 0.000 0.286 188 L C -0.677 176.193 176.870 -0.001 0.000 1.023 188 L CA -0.680 54.194 54.840 0.057 0.000 0.812 188 L CB 1.944 44.017 42.059 0.024 0.000 1.223 188 L HN 0.276 nan 8.230 nan 0.000 0.421 189 V N 5.864 125.793 119.914 0.025 0.000 2.378 189 V HA 0.390 4.539 4.120 0.048 0.000 0.288 189 V C -1.287 174.862 176.094 0.091 0.000 1.016 189 V CA -0.603 61.708 62.300 0.019 0.000 0.840 189 V CB 1.192 33.017 31.823 0.003 0.000 0.994 189 V HN 0.651 nan 8.190 nan 0.000 0.431 190 Y N 6.811 127.065 120.300 -0.076 0.000 2.346 190 Y HA 0.667 5.246 4.550 0.049 0.000 0.332 190 Y C 0.536 176.414 175.900 -0.037 0.000 0.985 190 Y CA -0.974 57.106 58.100 -0.034 0.000 1.112 190 Y CB 0.677 39.125 38.460 -0.021 0.000 1.170 190 Y HN 0.713 nan 8.280 nan 0.000 0.447 191 R N 2.575 122.751 120.500 -0.539 0.000 3.853 191 R HA -0.232 4.137 4.340 0.048 0.000 0.440 191 R C 0.801 176.968 176.300 -0.222 0.000 0.241 191 R CA 1.481 57.325 56.100 -0.427 0.000 1.395 191 R CB -1.767 28.207 30.300 -0.543 0.000 0.984 191 R HN 1.070 nan 8.270 nan 0.000 0.570 192 G N 2.222 110.915 108.800 -0.179 0.000 3.609 192 G HA2 0.336 4.325 3.960 0.048 0.000 0.280 192 G HA3 0.336 4.325 3.960 0.048 0.000 0.280 192 G C -0.254 174.572 174.900 -0.122 0.000 1.155 192 G CA -0.155 44.858 45.100 -0.145 0.000 0.876 192 G HN 0.207 nan 8.290 nan 0.000 0.535 193 K N 0.273 120.609 120.400 -0.107 0.000 2.427 193 K HA 0.513 4.862 4.320 0.048 0.000 0.252 193 K C -1.395 175.154 176.600 -0.085 0.000 0.931 193 K CA -0.775 55.458 56.287 -0.089 0.000 0.793 193 K CB 3.056 35.514 32.500 -0.069 0.000 1.211 193 K HN 0.094 nan 8.250 nan 0.000 0.426 194 I N 1.191 121.700 120.570 -0.100 0.000 2.354 194 I HA 0.631 4.830 4.170 0.048 0.000 0.292 194 I C -0.775 175.267 176.117 -0.125 0.000 0.989 194 I CA 0.048 61.288 61.300 -0.098 0.000 1.188 194 I CB 1.164 39.107 38.000 -0.095 0.000 1.342 194 I HN 0.779 nan 8.210 nan 0.000 0.457 195 G N 7.573 116.291 108.800 -0.137 0.000 2.405 195 G HA2 0.305 4.294 3.960 0.048 0.000 0.312 195 G HA3 0.305 4.294 3.960 0.048 0.000 0.312 195 G C -3.406 171.389 174.900 -0.176 0.000 1.579 195 G CA -0.654 44.347 45.100 -0.164 0.000 0.933 195 G HN 0.359 nan 8.290 nan 0.000 0.628 196 P HA 0.534 nan 4.420 nan 0.000 0.274 196 P C -0.753 176.437 177.300 -0.183 0.000 1.256 196 P CA -0.626 62.425 63.100 -0.083 0.000 0.795 196 P CB 1.707 33.402 31.700 -0.009 0.000 1.038 197 L N 1.452 122.581 121.223 -0.158 0.000 2.372 197 L HA 0.440 4.809 4.340 0.048 0.000 0.273 197 L C -1.318 175.479 176.870 -0.122 0.000 0.989 197 L CA -0.558 54.147 54.840 -0.224 0.000 0.841 197 L CB 1.434 43.427 42.059 -0.109 0.000 1.225 197 L HN 0.025 nan 8.230 nan 0.000 0.414 198 V N 4.186 123.860 119.914 -0.400 0.000 2.588 198 V HA 0.980 5.129 4.120 0.048 0.000 0.304 198 V C -0.242 175.810 176.094 -0.069 0.000 1.042 198 V CA -0.205 62.002 62.300 -0.154 0.000 0.877 198 V CB 1.417 33.071 31.823 -0.283 0.000 0.996 198 V HN 0.956 nan 8.190 nan 0.000 0.425 199 A N 2.415 125.313 122.820 0.130 0.000 2.517 199 A HA 0.629 4.978 4.320 0.048 0.000 0.297 199 A C 0.083 177.773 177.584 0.177 0.000 1.050 199 A CA -0.437 51.651 52.037 0.085 0.000 0.694 199 A CB 1.547 20.473 19.000 -0.124 0.000 1.277 199 A HN 0.666 nan 8.150 nan 0.000 0.400 200 D N 0.853 121.326 120.400 0.122 0.000 2.264 200 D HA 0.013 4.682 4.640 0.048 0.000 0.208 200 D C 0.882 177.242 176.300 0.100 0.000 0.966 200 D CA 2.075 56.140 54.000 0.107 0.000 0.864 200 D CB 0.228 41.069 40.800 0.069 0.000 0.933 200 D HN 0.706 nan 8.370 nan 0.000 0.499 201 S N -1.908 113.841 115.700 0.081 0.000 2.588 201 S HA 0.450 4.950 4.470 0.048 0.000 0.275 201 S C -2.483 172.143 174.600 0.044 0.000 1.130 201 S CA -1.209 57.036 58.200 0.076 0.000 0.855 201 S CB 2.537 65.757 63.200 0.033 0.000 1.116 201 S HN -0.348 nan 8.310 nan 0.000 0.472 202 P HA -0.128 nan 4.420 nan 0.000 0.218 202 P C 1.470 178.733 177.300 -0.062 0.000 1.148 202 P CA 1.259 64.372 63.100 0.023 0.000 0.822 202 P CB -0.063 31.692 31.700 0.092 0.000 0.784 203 R N -0.818 119.664 120.500 -0.031 0.000 2.092 203 R HA -0.036 4.333 4.340 0.048 0.000 0.231 203 R C 1.833 178.098 176.300 -0.057 0.000 1.119 203 R CA 1.251 57.327 56.100 -0.039 0.000 0.970 203 R CB -1.717 28.569 30.300 -0.023 0.000 0.864 203 R HN 0.015 nan 8.270 nan 0.000 0.440 204 V N 1.786 121.663 119.914 -0.062 0.000 2.358 204 V HA -0.195 3.954 4.120 0.048 0.000 0.246 204 V C 2.737 178.760 176.094 -0.117 0.000 1.047 204 V CA 1.906 64.167 62.300 -0.064 0.000 1.035 204 V CB -0.683 31.117 31.823 -0.038 0.000 0.658 204 V HN 0.576 nan 8.190 nan 0.000 0.452 205 A N -0.424 122.251 122.820 -0.242 0.000 1.908 205 A HA -0.310 4.039 4.320 0.048 0.000 0.218 205 A C 2.285 179.731 177.584 -0.231 0.000 1.181 205 A CA 2.202 53.992 52.037 -0.410 0.000 0.627 205 A CB -0.552 17.816 19.000 -1.053 0.000 0.818 205 A HN 0.641 nan 8.150 nan 0.000 0.445 206 E N 0.038 120.148 120.200 -0.150 0.000 2.051 206 E HA -0.247 4.132 4.350 0.048 0.000 0.192 206 E C 1.965 178.566 176.600 0.001 0.000 0.991 206 E CA 1.569 57.947 56.400 -0.037 0.000 0.799 206 E CB -0.149 29.536 29.700 -0.026 0.000 0.748 206 E HN 0.648 nan 8.360 nan 0.000 0.449 207 K N 0.222 120.611 120.400 -0.019 0.000 2.044 207 K HA -0.189 4.160 4.320 0.048 0.000 0.210 207 K C 2.265 178.879 176.600 0.024 0.000 1.049 207 K CA 1.879 58.168 56.287 0.003 0.000 0.927 207 K CB -0.294 32.204 32.500 -0.003 0.000 0.713 207 K HN 0.251 nan 8.250 nan 0.000 0.443 208 I N 0.673 121.244 120.570 0.002 0.000 2.179 208 I HA -0.265 3.934 4.170 0.048 0.000 0.242 208 I C 2.342 178.477 176.117 0.030 0.000 1.088 208 I CA 0.679 61.987 61.300 0.014 0.000 1.357 208 I CB -0.214 37.777 38.000 -0.015 0.000 1.051 208 I HN 0.094 nan 8.210 nan 0.000 0.409 209 L N 0.642 121.879 121.223 0.022 0.000 2.046 209 L HA -0.167 4.202 4.340 0.048 0.000 0.208 209 L C 2.290 179.291 176.870 0.218 0.000 1.077 209 L CA 1.779 56.648 54.840 0.049 0.000 0.747 209 L CB -0.538 41.522 42.059 0.001 0.000 0.896 209 L HN 0.144 nan 8.230 nan 0.000 0.432 210 L N -0.725 120.664 121.223 0.276 0.000 2.017 210 L HA -0.238 4.131 4.340 0.048 0.000 0.208 210 L C 2.569 179.576 176.870 0.229 0.000 1.073 210 L CA 1.541 56.555 54.840 0.289 0.000 0.745 210 L CB -0.633 41.494 42.059 0.113 0.000 0.894 210 L HN 0.222 nan 8.230 nan 0.000 0.432 211 K N 0.568 121.054 120.400 0.144 0.000 2.097 211 K HA -0.096 4.253 4.320 0.048 0.000 0.205 211 K C 1.989 178.658 176.600 0.115 0.000 1.050 211 K CA 1.450 57.805 56.287 0.114 0.000 0.938 211 K CB -0.305 32.241 32.500 0.076 0.000 0.718 211 K HN 0.228 nan 8.250 nan 0.000 0.442 212 A N -0.217 122.666 122.820 0.106 0.000 1.902 212 A HA -0.104 4.245 4.320 0.048 0.000 0.217 212 A C 2.164 179.794 177.584 0.077 0.000 1.181 212 A CA 1.409 53.483 52.037 0.061 0.000 0.623 212 A CB -0.863 18.146 19.000 0.015 0.000 0.818 212 A HN 0.442 nan 8.150 nan 0.000 0.443 213 F N 0.515 120.482 119.950 0.028 0.000 2.134 213 F HA -0.183 4.372 4.527 0.048 0.000 0.299 213 F C 2.492 178.327 175.800 0.058 0.000 1.097 213 F CA 2.132 60.166 58.000 0.057 0.000 1.264 213 F CB -0.271 38.864 39.000 0.224 0.000 1.001 213 F HN 0.397 nan 8.300 nan 0.000 0.479 214 Q N 0.259 120.239 119.800 0.299 0.000 2.170 214 Q HA -0.164 4.205 4.340 0.048 0.000 0.203 214 Q C 1.585 177.618 176.000 0.055 0.000 0.976 214 Q CA 1.497 57.410 55.803 0.183 0.000 0.858 214 Q CB -0.210 28.619 28.738 0.152 0.000 0.907 214 Q HN 0.516 nan 8.270 nan 0.000 0.433 215 L N -0.662 120.576 121.223 0.025 0.000 2.653 215 L HA 0.244 4.613 4.340 0.048 0.000 0.232 215 L C 0.956 177.782 176.870 -0.073 0.000 1.169 215 L CA 0.451 55.283 54.840 -0.014 0.000 0.951 215 L CB 0.225 42.287 42.059 0.005 0.000 1.181 215 L HN 0.515 nan 8.230 nan 0.000 0.460 216 G N -0.185 108.527 108.800 -0.146 0.000 2.179 216 G HA2 -0.226 3.763 3.960 0.048 0.000 0.220 216 G HA3 -0.226 3.763 3.960 0.048 0.000 0.220 216 G C 0.401 175.139 174.900 -0.271 0.000 0.990 216 G CA -0.154 44.813 45.100 -0.221 0.000 0.646 216 G HN 0.453 nan 8.290 nan 0.000 0.517 217 A N 0.208 122.882 122.820 -0.244 0.000 2.492 217 A HA 0.668 5.017 4.320 0.048 0.000 0.254 217 A C 1.306 178.701 177.584 -0.316 0.000 1.091 217 A CA 0.579 52.489 52.037 -0.213 0.000 0.768 217 A CB 0.250 19.173 19.000 -0.128 0.000 1.028 217 A HN 0.299 nan 8.150 nan 0.000 0.498 218 R N 0.939 121.306 120.500 -0.221 0.000 2.544 218 R HA 0.207 4.576 4.340 0.048 0.000 0.303 218 R C -0.458 175.803 176.300 -0.066 0.000 0.939 218 R CA 0.372 56.372 56.100 -0.166 0.000 1.102 218 R CB 0.632 30.837 30.300 -0.157 0.000 1.440 218 R HN 0.872 nan 8.270 nan 0.000 0.532 219 E N 0.456 120.609 120.200 -0.077 0.000 2.340 219 E HA 0.517 4.896 4.350 0.048 0.000 0.273 219 E C -1.266 175.292 176.600 -0.071 0.000 0.891 219 E CA -0.669 55.703 56.400 -0.045 0.000 0.757 219 E CB 3.199 32.878 29.700 -0.036 0.000 1.231 219 E HN -0.095 nan 8.360 nan 0.000 0.439 220 I N 2.271 122.815 120.570 -0.043 0.000 2.752 220 I HA 0.412 4.611 4.170 0.048 0.000 0.295 220 I C -1.746 174.349 176.117 -0.037 0.000 1.219 220 I CA -0.762 60.501 61.300 -0.061 0.000 1.030 220 I CB 1.548 39.511 38.000 -0.063 0.000 1.259 220 I HN 0.525 nan 8.210 nan 0.000 0.423 221 I N 8.017 128.517 120.570 -0.116 0.000 2.382 221 I HA 0.418 4.617 4.170 0.048 0.000 0.285 221 I C -0.558 175.498 176.117 -0.101 0.000 1.007 221 I CA -0.410 60.804 61.300 -0.144 0.000 1.142 221 I CB 1.391 39.159 38.000 -0.388 0.000 1.289 221 I HN 0.338 nan 8.210 nan 0.000 0.453 222 I N 8.189 128.769 120.570 0.017 0.000 2.359 222 I HA 0.344 4.543 4.170 0.048 0.000 0.294 222 I C -2.279 173.844 176.117 0.010 0.000 0.987 222 I CA -2.115 59.186 61.300 0.003 0.000 1.225 222 I CB 1.650 39.716 38.000 0.109 0.000 1.366 222 I HN 0.220 nan 8.210 nan 0.000 0.466 223 P HA 0.069 nan 4.420 nan 0.000 0.276 223 P C 0.353 177.614 177.300 -0.065 0.000 1.243 223 P CA -0.303 62.774 63.100 -0.038 0.000 0.768 223 P CB 0.528 32.099 31.700 -0.215 0.000 0.856 224 E N 3.072 123.298 120.200 0.043 0.000 2.204 224 E HA -0.162 4.217 4.350 0.048 0.000 0.195 224 E C 1.065 177.637 176.600 -0.047 0.000 0.990 224 E CA 1.392 57.818 56.400 0.043 0.000 0.821 224 E CB -0.484 29.282 29.700 0.111 0.000 0.750 224 E HN 0.271 nan 8.360 nan 0.000 0.477 225 V N -0.567 119.246 119.914 -0.169 0.000 3.380 225 V HA -0.023 4.126 4.120 0.048 0.000 0.268 225 V C 0.951 176.928 176.094 -0.196 0.000 1.168 225 V CA 0.678 62.859 62.300 -0.199 0.000 1.156 225 V CB -0.900 30.716 31.823 -0.345 0.000 0.785 225 V HN 0.134 nan 8.190 nan 0.000 0.487 226 N N 1.789 120.359 118.700 -0.218 0.000 2.439 226 N HA 0.266 5.035 4.740 0.048 0.000 0.243 226 N C 1.144 176.557 175.510 -0.161 0.000 1.088 226 N CA 0.736 53.645 53.050 -0.236 0.000 0.940 226 N CB 1.580 39.852 38.487 -0.358 0.000 1.180 226 N HN 0.499 nan 8.380 nan 0.000 0.505 227 K N 2.608 122.941 120.400 -0.112 0.000 2.147 227 K HA -0.110 4.239 4.320 0.048 0.000 0.205 227 K C 1.163 177.741 176.600 -0.038 0.000 1.049 227 K CA 1.525 57.778 56.287 -0.057 0.000 0.936 227 K CB -0.330 32.149 32.500 -0.036 0.000 0.722 227 K HN 0.548 nan 8.250 nan 0.000 0.446 228 D N -0.148 120.223 120.400 -0.048 0.000 2.277 228 D HA 0.085 4.754 4.640 0.048 0.000 0.208 228 D C 2.156 178.528 176.300 0.121 0.000 0.962 228 D CA 1.144 55.173 54.000 0.048 0.000 0.865 228 D CB 0.007 40.881 40.800 0.125 0.000 0.939 228 D HN 0.480 nan 8.370 nan 0.000 0.510 229 A N 0.972 123.796 122.820 0.007 0.000 1.898 229 A HA -0.123 4.226 4.320 0.048 0.000 0.216 229 A C 1.977 179.589 177.584 0.047 0.000 1.181 229 A CA 0.815 52.922 52.037 0.116 0.000 0.620 229 A CB -0.415 18.555 19.000 -0.050 0.000 0.819 229 A HN 0.112 nan 8.150 nan 0.000 0.442 230 L N -0.121 121.093 121.223 -0.015 0.000 2.083 230 L HA -0.136 4.233 4.340 0.048 0.000 0.209 230 L C 2.370 179.205 176.870 -0.059 0.000 1.083 230 L CA 2.210 57.008 54.840 -0.070 0.000 0.752 230 L CB -1.663 40.375 42.059 -0.035 0.000 0.899 230 L HN 0.527 nan 8.230 nan 0.000 0.433 231 E N 0.266 120.462 120.200 -0.007 0.000 2.107 231 E HA -0.193 4.186 4.350 0.048 0.000 0.191 231 E C 2.186 178.798 176.600 0.019 0.000 0.982 231 E CA 0.684 57.086 56.400 0.003 0.000 0.809 231 E CB -0.288 29.422 29.700 0.017 0.000 0.756 231 E HN 0.281 nan 8.360 nan 0.000 0.459 232 L N -0.051 121.206 121.223 0.057 0.000 2.042 232 L HA -0.106 4.263 4.340 0.048 0.000 0.210 232 L C 2.125 179.059 176.870 0.108 0.000 1.076 232 L CA 1.482 56.370 54.840 0.080 0.000 0.749 232 L CB -0.365 41.764 42.059 0.116 0.000 0.893 232 L HN 0.254 nan 8.230 nan 0.000 0.432 233 I N -0.707 119.900 120.570 0.061 0.000 2.928 233 I HA -0.180 4.019 4.170 0.048 0.000 0.266 233 I C 2.214 178.408 176.117 0.129 0.000 1.234 233 I CA 1.074 62.421 61.300 0.078 0.000 1.483 233 I CB -0.375 37.539 38.000 -0.143 0.000 1.097 233 I HN 0.217 nan 8.210 nan 0.000 0.455 234 K N 0.441 120.858 120.400 0.028 0.000 2.147 234 K HA -0.129 4.220 4.320 0.048 0.000 0.205 234 K C 1.964 178.560 176.600 -0.005 0.000 1.049 234 K CA 1.835 58.120 56.287 -0.004 0.000 0.936 234 K CB -0.411 32.073 32.500 -0.027 0.000 0.722 234 K HN 0.509 nan 8.250 nan 0.000 0.446 235 I N -2.433 118.111 120.570 -0.043 0.000 2.916 235 I HA -0.122 4.077 4.170 0.048 0.000 0.267 235 I C 0.966 176.882 176.117 -0.336 0.000 1.263 235 I CA 1.109 62.282 61.300 -0.211 0.000 1.471 235 I CB -0.317 37.488 38.000 -0.326 0.000 1.089 235 I HN -0.089 nan 8.210 nan 0.000 0.468 236 F N 2.050 121.930 119.950 -0.116 0.000 2.765 236 F HA 0.279 4.834 4.527 0.048 0.000 0.302 236 F C 0.701 176.463 175.800 -0.063 0.000 1.111 236 F CA -0.349 57.573 58.000 -0.130 0.000 1.359 236 F CB -0.005 38.941 39.000 -0.090 0.000 1.097 236 F HN -0.045 nan 8.300 nan 0.000 0.577 237 K N 0.301 120.749 120.400 0.079 0.000 3.393 237 K HA -0.159 4.190 4.320 0.048 0.000 0.272 237 K C -2.684 173.977 176.600 0.102 0.000 1.004 237 K CA 0.158 56.480 56.287 0.059 0.000 0.764 237 K CB -1.931 30.591 32.500 0.037 0.000 1.373 237 K HN 0.239 nan 8.250 nan 0.000 0.458 238 P HA 0.129 nan 4.420 nan 0.000 0.274 238 P C -0.387 177.023 177.300 0.184 0.000 1.246 238 P CA -0.237 62.943 63.100 0.134 0.000 0.795 238 P CB 1.221 32.931 31.700 0.016 0.000 1.006 239 S N 0.223 116.066 115.700 0.239 0.000 2.605 239 S HA 0.168 4.667 4.470 0.048 0.000 0.308 239 S C -0.386 174.355 174.600 0.236 0.000 1.113 239 S CA -0.670 57.652 58.200 0.204 0.000 1.049 239 S CB 0.447 63.726 63.200 0.131 0.000 1.001 239 S HN 0.468 nan 8.310 nan 0.000 0.480 240 Q N 4.173 124.085 119.800 0.187 0.000 2.297 240 Q HA 0.260 4.629 4.340 0.048 0.000 0.267 240 Q C 0.286 176.242 176.000 -0.074 0.000 1.006 240 Q CA -0.250 55.496 55.803 -0.096 0.000 0.896 240 Q CB 0.821 29.470 28.738 -0.149 0.000 1.186 240 Q HN 0.698 nan 8.270 nan 0.000 0.392 241 V N 2.916 122.762 119.914 -0.113 0.000 2.436 241 V HA 0.126 4.275 4.120 0.048 0.000 0.240 241 V C 0.906 176.995 176.094 -0.009 0.000 1.040 241 V CA 1.269 63.557 62.300 -0.020 0.000 1.052 241 V CB 0.813 32.648 31.823 0.021 0.000 0.707 241 V HN 0.895 nan 8.190 nan 0.000 0.469 242 T N -0.995 113.546 114.554 -0.022 0.000 2.786 242 T HA 0.514 4.893 4.350 0.048 0.000 0.316 242 T C -1.468 173.250 174.700 0.030 0.000 1.503 242 T CA 0.160 62.273 62.100 0.023 0.000 1.019 242 T CB 1.843 70.766 68.868 0.093 0.000 1.415 242 T HN 0.507 nan 8.240 nan 0.000 0.496 243 S N 0.819 116.534 115.700 0.025 0.000 2.570 243 S HA 0.854 5.353 4.470 0.048 0.000 0.286 243 S C -0.536 174.056 174.600 -0.014 0.000 1.099 243 S CA -0.634 57.598 58.200 0.054 0.000 0.913 243 S CB 1.111 64.328 63.200 0.029 0.000 1.085 243 S HN 0.917 nan 8.310 nan 0.000 0.480 249 L N 4.290 125.051 121.223 -0.771 0.000 2.316 249 L HA 0.847 5.217 4.340 0.048 0.000 0.280 249 L C 0.057 176.689 176.870 -0.397 0.000 1.006 249 L CA 1.221 55.567 54.840 -0.824 0.000 0.836 249 L CB 1.418 42.613 42.059 -1.440 0.000 1.221 249 L HN 0.937 nan 8.230 nan 0.000 0.418 250 G N 2.681 111.331 108.800 -0.251 0.000 2.396 250 G HA2 0.003 3.992 3.960 0.048 0.000 0.254 250 G HA3 0.003 3.992 3.960 0.048 0.000 0.254 250 G C -0.925 173.915 174.900 -0.101 0.000 1.248 250 G CA -0.439 44.573 45.100 -0.146 0.000 1.033 250 G HN 1.069 nan 8.290 nan 0.000 0.502 251 S N 0.073 115.734 115.700 -0.064 0.000 2.565 251 S HA 0.567 5.067 4.470 0.048 0.000 0.274 251 S C 0.302 174.885 174.600 -0.029 0.000 1.309 251 S CA -0.309 57.869 58.200 -0.037 0.000 1.043 251 S CB 1.413 64.600 63.200 -0.022 0.000 0.939 251 S HN 0.731 nan 8.310 nan 0.000 0.504 252 K N 1.491 121.883 120.400 -0.014 0.000 2.524 252 K HA 0.075 4.424 4.320 0.048 0.000 0.279 252 K C -0.297 176.308 176.600 0.008 0.000 0.993 252 K CA 0.054 56.344 56.287 0.004 0.000 1.030 252 K CB 0.108 32.621 32.500 0.022 0.000 0.891 252 K HN 0.485 nan 8.250 nan 0.000 0.488 253 I N 2.767 123.346 120.570 0.014 0.000 2.353 253 I HA 0.045 4.245 4.170 0.048 0.000 0.293 253 I C 0.715 176.842 176.117 0.018 0.000 0.992 253 I CA -0.360 60.943 61.300 0.005 0.000 1.268 253 I CB 1.141 39.132 38.000 -0.016 0.000 1.387 253 I HN 0.638 nan 8.210 nan 0.000 0.478 254 E N 7.080 127.287 120.200 0.011 0.000 2.383 254 E HA 0.041 4.420 4.350 0.048 0.000 0.257 254 E C -0.412 176.194 176.600 0.010 0.000 1.079 254 E CA 0.072 56.483 56.400 0.018 0.000 0.934 254 E CB 0.482 30.190 29.700 0.014 0.000 0.978 254 E HN 0.678 nan 8.360 nan 0.000 0.462 255 E N 3.614 123.835 120.200 0.035 0.000 2.336 255 E HA 0.350 4.729 4.350 0.048 0.000 0.267 255 E C -0.939 175.691 176.600 0.050 0.000 0.906 255 E CA -1.166 55.256 56.400 0.036 0.000 0.781 255 E CB 1.461 31.211 29.700 0.083 0.000 1.261 255 E HN 0.134 nan 8.360 nan 0.000 0.436 256 K N 2.251 122.676 120.400 0.042 0.000 2.499 256 K HA 0.196 4.545 4.320 0.048 0.000 0.215 256 K C -0.103 176.534 176.600 0.061 0.000 1.041 256 K CA -0.290 56.022 56.287 0.042 0.000 1.031 256 K CB 1.155 33.677 32.500 0.036 0.000 1.479 256 K HN 0.460 nan 8.250 nan 0.000 0.518 257 V N 2.777 122.727 119.914 0.059 0.000 3.041 257 V HA -0.089 4.060 4.120 0.048 0.000 0.260 257 V C 0.864 176.930 176.094 -0.047 0.000 1.105 257 V CA 1.539 63.878 62.300 0.065 0.000 1.125 257 V CB 0.003 31.803 31.823 -0.039 0.000 0.730 257 V HN 0.684 nan 8.190 nan 0.000 0.479 258 D N 0.310 120.674 120.400 -0.059 0.000 2.363 258 D HA 0.025 4.694 4.640 0.048 0.000 0.220 258 D C 1.645 177.875 176.300 -0.116 0.000 0.994 258 D CA 1.246 55.177 54.000 -0.115 0.000 0.890 258 D CB 0.204 40.968 40.800 -0.058 0.000 0.906 258 D HN 0.726 nan 8.370 nan 0.000 0.530 259 I N -3.257 117.306 120.570 -0.012 0.000 3.956 259 I HA 0.131 4.330 4.170 0.048 0.000 0.333 259 I C -0.127 176.098 176.117 0.180 0.000 1.302 259 I CA -0.367 60.997 61.300 0.107 0.000 1.122 259 I CB 0.207 38.291 38.000 0.141 0.000 1.013 259 I HN -0.289 nan 8.210 nan 0.000 0.405 260 Y N 1.732 121.953 120.300 -0.131 0.000 2.491 260 Y HA 0.389 4.970 4.550 0.052 0.000 0.334 260 Y C -0.298 175.497 175.900 -0.174 0.000 0.969 260 Y CA -1.708 56.351 58.100 -0.067 0.000 1.241 260 Y CB 0.461 38.905 38.460 -0.027 0.000 1.105 260 Y HN 0.047 nan 8.280 nan 0.000 0.503 261 Y N 2.411 122.718 120.300 0.012 0.000 2.479 261 Y HA 0.401 4.980 4.550 0.047 0.000 0.283 261 Y C 1.437 177.223 175.900 -0.190 0.000 1.109 261 Y CA 0.490 58.532 58.100 -0.097 0.000 1.239 261 Y CB 0.823 39.243 38.460 -0.067 0.000 1.108 261 Y HN 0.626 nan 8.280 nan 0.000 0.548 262 G N 0.707 109.451 108.800 -0.094 0.000 2.739 262 G HA2 0.492 4.481 3.960 0.048 0.000 0.291 262 G HA3 0.492 4.481 3.960 0.048 0.000 0.291 262 G C -0.695 174.037 174.900 -0.280 0.000 1.478 262 G CA -0.710 44.283 45.100 -0.178 0.000 1.062 262 G HN 0.193 nan 8.290 nan 0.000 0.532 263 I N 1.361 121.698 120.570 -0.389 0.000 3.004 263 I HA 0.360 4.559 4.170 0.048 0.000 0.287 263 I C 1.337 177.336 176.117 -0.197 0.000 1.144 263 I CA -0.743 60.374 61.300 -0.306 0.000 1.353 263 I CB 1.100 38.946 38.000 -0.257 0.000 1.417 263 I HN 0.475 nan 8.210 nan 0.000 0.602 264 L N 3.831 124.940 121.223 -0.190 0.000 1.976 264 L HA 0.130 4.499 4.340 0.048 0.000 0.209 264 L C 0.917 177.609 176.870 -0.297 0.000 1.071 264 L CA 1.779 56.451 54.840 -0.279 0.000 0.746 264 L CB -0.129 41.712 42.059 -0.362 0.000 0.890 264 L HN 0.975 nan 8.230 nan 0.000 0.432 265 A N -4.055 118.599 122.820 -0.277 0.000 2.594 265 A HA 0.327 4.676 4.320 0.048 0.000 0.296 265 A C -0.505 177.012 177.584 -0.111 0.000 1.056 265 A CA -0.646 51.264 52.037 -0.212 0.000 0.693 265 A CB -0.040 18.869 19.000 -0.151 0.000 1.278 265 A HN 0.137 nan 8.150 nan 0.000 0.408 266 Y N 0.860 121.167 120.300 0.011 0.000 2.256 266 Y HA -0.131 4.449 4.550 0.049 0.000 0.288 266 Y C 2.711 178.733 175.900 0.203 0.000 1.155 266 Y CA 2.336 60.513 58.100 0.128 0.000 1.203 266 Y CB -0.568 37.993 38.460 0.168 0.000 0.980 266 Y HN 0.798 nan 8.280 nan 0.000 0.530 267 A N -0.608 122.383 122.820 0.285 0.000 2.015 267 A HA -0.141 4.208 4.320 0.048 0.000 0.219 267 A C 2.084 179.804 177.584 0.227 0.000 1.163 267 A CA 1.762 53.982 52.037 0.305 0.000 0.646 267 A CB -0.251 18.869 19.000 0.201 0.000 0.806 267 A HN 0.424 nan 8.150 nan 0.000 0.448 268 K N -2.664 117.638 120.400 -0.163 0.000 2.435 268 K HA 0.394 4.743 4.320 0.048 0.000 0.199 268 K C 0.604 176.715 176.600 -0.815 0.000 1.153 268 K CA 0.490 56.573 56.287 -0.339 0.000 0.974 268 K CB 0.975 33.266 32.500 -0.350 0.000 0.997 268 K HN 0.602 nan 8.250 nan 0.000 0.547 269 G N 0.000 108.121 108.800 -1.132 0.000 5.446 269 G HA2 0.000 3.989 3.960 0.048 0.000 0.244 269 G HA3 0.000 3.989 3.960 0.048 0.000 0.244 269 G CA 0.000 44.161 45.100 -1.564 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925