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 3lfv_1_B DATA FIRST_RESID 90 DATA SEQUENCE AMEHMASMTR KISASEFDRP LRPIVVKDSE GTVSFLSDSE KXXXXXXXXX DATA SEQUENCE XXXXXXXDQS SRLLELVKDI SSHLDVTALC HKIFLHIHGL ISADRYSLFL DATA SEQUENCE VCEDSSNDKF LISRLFDVAX XXXXXXXXNN CIRLEWNKGI VGHVAALGEP DATA SEQUENCE LNIKDAYEDP RFNAEVDQIT GYKTQSILCM PIKNHREEVV GVAQAINKKS DATA SEQUENCE GNGGTFTEKD EKDFAAYLAF CGIVLHNAQL YETSLLENKR NQVLLDLASL DATA SEQUENCE IFEEQQSLEV ILKKIAATII SFMQVQKCTI FIVDEDCSDS FSSVFHMECE DATA SEQUENCE ELEKSXXXXX XXXXXXXXXY MYAQYVKNTM EPLNIPDVSK DKRFPXXXXX DATA SEQUENCE XXXXXXXCIR SLLCTPIKNG KKNKVIGVCQ LVNKMEENTG KVKPFNRNDE DATA SEQUENCE QFLEAFVIFC GLGIQNTQMY EAVERAMAKR N 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 90 A HA 0.000 nan 4.320 nan 0.000 0.244 90 A C 0.000 177.619 177.584 0.059 0.000 1.274 90 A CA 0.000 52.060 52.037 0.038 0.000 0.836 90 A CB 0.000 19.021 19.000 0.035 0.000 0.831 91 M N 0.095 119.723 119.600 0.046 0.000 2.067 91 M HA -0.117 4.363 4.480 0.001 0.000 0.260 91 M C 1.628 177.971 176.300 0.072 0.000 1.069 91 M CA 2.608 57.935 55.300 0.046 0.000 1.117 91 M CB -0.408 32.208 32.600 0.027 0.000 1.334 91 M HN 0.994 nan 8.290 nan 0.000 0.407 92 E N -0.504 119.735 120.200 0.065 0.000 2.253 92 E HA -0.351 4.000 4.350 0.001 0.000 0.202 92 E C 1.737 178.401 176.600 0.107 0.000 1.014 92 E CA 1.768 58.206 56.400 0.064 0.000 0.823 92 E CB -0.499 29.230 29.700 0.048 0.000 0.736 92 E HN 0.686 nan 8.360 nan 0.000 0.478 93 H N -0.816 118.256 119.070 0.004 0.000 2.501 93 H HA -0.179 4.378 4.556 0.001 0.000 0.296 93 H C 1.796 177.129 175.328 0.008 0.000 1.115 93 H CA 1.321 57.372 56.048 0.005 0.000 1.242 93 H CB 0.061 29.825 29.762 0.003 0.000 1.363 93 H HN 0.242 nan 8.280 nan 0.000 0.537 94 M N -0.315 119.288 119.600 0.006 0.000 2.356 94 M HA 0.175 4.655 4.480 0.001 0.000 0.262 94 M C 1.697 177.985 176.300 -0.021 0.000 1.097 94 M CA 0.297 55.557 55.300 -0.066 0.000 0.991 94 M CB 0.145 32.709 32.600 -0.060 0.000 1.450 94 M HN 0.293 nan 8.290 nan 0.000 0.495 95 A N 0.509 123.334 122.820 0.009 0.000 1.830 95 A HA -0.089 4.231 4.320 0.001 0.000 0.214 95 A C 1.564 179.151 177.584 0.004 0.000 1.218 95 A CA 1.731 53.774 52.037 0.011 0.000 0.628 95 A CB -0.945 18.069 19.000 0.023 0.000 0.860 95 A HN 0.456 nan 8.150 nan 0.000 0.454 96 S N -0.274 115.434 115.700 0.013 0.000 2.699 96 S HA 0.248 4.718 4.470 0.001 0.000 0.251 96 S C 1.096 175.702 174.600 0.011 0.000 1.179 96 S CA -0.105 58.102 58.200 0.012 0.000 1.200 96 S CB -0.436 62.775 63.200 0.018 0.000 0.848 96 S HN 0.488 nan 8.310 nan 0.000 0.472 97 M N 0.545 120.140 119.600 -0.008 0.000 2.132 97 M HA -0.100 4.380 4.480 0.001 0.000 0.263 97 M C 1.647 177.960 176.300 0.023 0.000 1.065 97 M CA 1.465 56.761 55.300 -0.007 0.000 1.122 97 M CB -0.179 32.394 32.600 -0.045 0.000 1.365 97 M HN 0.220 nan 8.290 nan 0.000 0.411 98 T N -0.226 114.331 114.554 0.004 0.000 3.100 98 T HA 0.069 4.419 4.350 0.001 0.000 0.253 98 T C 1.675 176.366 174.700 -0.016 0.000 1.118 98 T CA 0.183 62.276 62.100 -0.012 0.000 1.058 98 T CB -0.076 68.771 68.868 -0.035 0.000 0.953 98 T HN 0.258 nan 8.240 nan 0.000 0.515 99 R N 1.530 122.028 120.500 -0.004 0.000 2.115 99 R HA 0.079 4.419 4.340 0.001 0.000 0.226 99 R C 2.019 178.318 176.300 -0.001 0.000 1.100 99 R CA 0.919 57.016 56.100 -0.005 0.000 0.980 99 R CB 0.016 30.317 30.300 0.001 0.000 0.875 99 R HN 0.380 nan 8.270 nan 0.000 0.445 100 K N 0.349 120.758 120.400 0.015 0.000 2.243 100 K HA 0.024 4.345 4.320 0.001 0.000 0.201 100 K C 0.650 177.263 176.600 0.023 0.000 1.051 100 K CA 0.632 56.933 56.287 0.023 0.000 0.970 100 K CB 0.182 32.709 32.500 0.045 0.000 0.755 100 K HN 0.142 nan 8.250 nan 0.000 0.465 101 I N -4.136 116.452 120.570 0.030 0.000 2.882 101 I HA 0.373 4.543 4.170 0.001 0.000 0.298 101 I C -1.143 174.940 176.117 -0.057 0.000 1.462 101 I CA -0.888 60.443 61.300 0.052 0.000 1.000 101 I CB 2.320 40.478 38.000 0.264 0.000 1.340 101 I HN -0.267 nan 8.210 nan 0.000 0.462 102 S N 1.128 116.722 115.700 -0.176 0.000 2.565 102 S HA 0.738 5.209 4.470 0.001 0.000 0.269 102 S C 0.391 174.630 174.600 -0.602 0.000 1.153 102 S CA -0.255 57.596 58.200 -0.582 0.000 0.835 102 S CB 1.806 64.724 63.200 -0.472 0.000 1.122 102 S HN 1.270 nan 8.310 nan 0.000 0.462 103 A N 1.035 123.091 122.820 -1.275 0.000 2.283 103 A HA -0.002 4.319 4.320 0.001 0.000 0.203 103 A C 1.651 179.219 177.584 -0.026 0.000 1.297 103 A CA 1.518 53.176 52.037 -0.631 0.000 0.828 103 A CB -0.966 17.710 19.000 -0.538 0.000 0.749 103 A HN 0.886 nan 8.150 nan 0.000 0.511 104 S N -1.487 114.170 115.700 -0.071 0.000 2.506 104 S HA 0.050 4.520 4.470 0.001 0.000 0.219 104 S C 1.204 175.792 174.600 -0.019 0.000 1.031 104 S CA 0.522 58.702 58.200 -0.034 0.000 0.911 104 S CB -0.143 62.999 63.200 -0.096 0.000 0.812 104 S HN 0.512 nan 8.310 nan 0.000 0.497 105 E N 0.822 120.977 120.200 -0.074 0.000 2.331 105 E HA 0.006 4.357 4.350 0.001 0.000 0.199 105 E C 0.600 177.030 176.600 -0.284 0.000 1.008 105 E CA 1.208 57.476 56.400 -0.219 0.000 0.843 105 E CB -0.378 29.096 29.700 -0.378 0.000 0.761 105 E HN 0.716 nan 8.360 nan 0.000 0.507 106 F N 0.088 120.040 119.950 0.003 0.000 2.746 106 F HA 0.078 4.605 4.527 0.001 0.000 0.297 106 F C 1.042 176.872 175.800 0.051 0.000 1.113 106 F CA -0.116 57.916 58.000 0.052 0.000 1.367 106 F CB 0.445 39.516 39.000 0.118 0.000 1.111 106 F HN -0.167 nan 8.300 nan 0.000 0.590 107 D N 2.588 123.092 120.400 0.173 0.000 2.597 107 D HA 0.055 4.696 4.640 0.001 0.000 0.228 107 D C 0.147 176.510 176.300 0.104 0.000 1.120 107 D CA 0.219 54.295 54.000 0.127 0.000 1.083 107 D CB -0.328 40.519 40.800 0.079 0.000 1.116 107 D HN 0.379 nan 8.370 nan 0.000 0.487 108 R N 0.094 120.659 120.500 0.108 0.000 2.831 108 R HA 0.667 5.008 4.340 0.001 0.000 0.266 108 R C -2.889 173.459 176.300 0.080 0.000 1.051 108 R CA -2.086 54.060 56.100 0.078 0.000 0.943 108 R CB -0.232 30.096 30.300 0.047 0.000 1.228 108 R HN -0.172 nan 8.270 nan 0.000 0.467 109 P HA -0.000 nan 4.420 nan 0.000 0.257 109 P C -0.825 176.514 177.300 0.065 0.000 1.189 109 P CA 0.542 63.674 63.100 0.053 0.000 0.780 109 P CB 0.202 31.922 31.700 0.032 0.000 0.772 110 L N 3.397 124.669 121.223 0.082 0.000 2.322 110 L HA 0.546 4.887 4.340 0.001 0.000 0.269 110 L C 1.233 178.144 176.870 0.068 0.000 1.012 110 L CA -1.461 53.431 54.840 0.088 0.000 0.815 110 L CB 1.314 43.450 42.059 0.129 0.000 1.295 110 L HN 0.355 nan 8.230 nan 0.000 0.438 111 R N 0.732 121.270 120.500 0.062 0.000 2.697 111 R HA 0.113 4.453 4.340 0.001 0.000 0.265 111 R C -2.492 173.838 176.300 0.050 0.000 1.009 111 R CA -1.070 55.060 56.100 0.051 0.000 1.099 111 R CB -0.643 29.688 30.300 0.050 0.000 0.965 111 R HN 0.221 nan 8.270 nan 0.000 0.428 112 P HA -0.064 nan 4.420 nan 0.000 0.264 112 P C 0.225 177.538 177.300 0.021 0.000 1.183 112 P CA 0.237 63.349 63.100 0.020 0.000 0.763 112 P CB 0.470 32.171 31.700 0.001 0.000 0.807 113 I N 3.332 123.911 120.570 0.015 0.000 2.716 113 I HA -0.041 4.130 4.170 0.001 0.000 0.259 113 I C 0.273 176.365 176.117 -0.042 0.000 1.172 113 I CA 0.687 62.007 61.300 0.034 0.000 1.478 113 I CB 0.425 38.446 38.000 0.035 0.000 1.104 113 I HN 0.096 nan 8.210 nan 0.000 0.439 114 V N -1.512 118.320 119.914 -0.135 0.000 2.962 114 V HA 0.604 4.724 4.120 0.001 0.000 0.313 114 V C -0.585 175.413 176.094 -0.159 0.000 1.099 114 V CA -0.764 61.379 62.300 -0.261 0.000 0.971 114 V CB 1.539 33.111 31.823 -0.417 0.000 1.028 114 V HN -0.254 nan 8.190 nan 0.000 0.430 115 V N 2.620 122.441 119.914 -0.156 0.000 2.555 115 V HA 0.578 4.698 4.120 0.001 0.000 0.302 115 V C -0.020 176.007 176.094 -0.113 0.000 1.038 115 V CA -0.638 61.601 62.300 -0.101 0.000 0.887 115 V CB 1.802 33.588 31.823 -0.062 0.000 0.991 115 V HN 0.999 nan 8.190 nan 0.000 0.434 116 K N 2.742 123.089 120.400 -0.088 0.000 2.156 116 K HA 0.563 4.884 4.320 0.001 0.000 0.250 116 K C -0.817 175.749 176.600 -0.056 0.000 0.955 116 K CA -0.775 55.463 56.287 -0.081 0.000 0.855 116 K CB 1.517 33.971 32.500 -0.078 0.000 1.101 116 K HN 0.894 nan 8.250 nan 0.000 0.434 117 D N -0.509 119.860 120.400 -0.051 0.000 2.506 117 D HA 0.097 4.737 4.640 0.001 0.000 0.254 117 D C 0.798 177.078 176.300 -0.032 0.000 1.089 117 D CA -0.591 53.387 54.000 -0.037 0.000 1.050 117 D CB 0.589 41.369 40.800 -0.032 0.000 1.221 117 D HN 0.411 nan 8.370 nan 0.000 0.589 118 S N 0.383 116.068 115.700 -0.025 0.000 2.406 118 S HA -0.361 4.109 4.470 0.001 0.000 0.242 118 S C 1.097 175.682 174.600 -0.024 0.000 1.079 118 S CA 2.039 60.227 58.200 -0.022 0.000 1.133 118 S CB -1.014 62.176 63.200 -0.017 0.000 1.005 118 S HN 0.778 nan 8.310 nan 0.000 0.443 119 E N 0.453 120.638 120.200 -0.025 0.000 2.538 119 E HA 0.512 4.863 4.350 0.001 0.000 0.207 119 E C 0.993 177.574 176.600 -0.032 0.000 1.002 119 E CA 0.065 56.450 56.400 -0.025 0.000 0.952 119 E CB 0.313 30.001 29.700 -0.021 0.000 1.031 119 E HN 0.667 nan 8.360 nan 0.000 0.476 120 G N 1.612 110.389 108.800 -0.039 0.000 2.144 120 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 120 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 120 G C 0.286 175.149 174.900 -0.061 0.000 0.988 120 G CA -0.030 45.040 45.100 -0.050 0.000 0.659 120 G HN 0.262 nan 8.290 nan 0.000 0.522 121 T N 1.232 115.752 114.554 -0.057 0.000 2.751 121 T HA 0.429 4.779 4.350 0.001 0.000 0.279 121 T C 1.061 175.705 174.700 -0.093 0.000 0.941 121 T CA 0.153 62.212 62.100 -0.068 0.000 1.192 121 T CB 1.289 70.127 68.868 -0.049 0.000 0.883 121 T HN 1.662 nan 8.240 nan 0.000 0.534 122 V N 1.810 121.644 119.914 -0.134 0.000 2.763 122 V HA 0.523 4.644 4.120 0.001 0.000 0.306 122 V C 0.362 176.335 176.094 -0.202 0.000 1.059 122 V CA -0.583 61.598 62.300 -0.199 0.000 1.138 122 V CB 0.996 32.644 31.823 -0.292 0.000 0.940 122 V HN 0.905 nan 8.190 nan 0.000 0.489 123 S N 3.098 118.676 115.700 -0.203 0.000 2.600 123 S HA 0.663 5.133 4.470 0.001 0.000 0.300 123 S C -0.013 174.437 174.600 -0.249 0.000 1.087 123 S CA -0.718 57.389 58.200 -0.156 0.000 0.965 123 S CB 1.622 64.795 63.200 -0.045 0.000 1.089 123 S HN 0.608 nan 8.310 nan 0.000 0.496 124 F N 1.189 121.125 119.950 -0.023 0.000 2.664 124 F HA 0.377 4.905 4.527 0.001 0.000 0.296 124 F C 0.928 176.727 175.800 -0.002 0.000 1.125 124 F CA 0.001 57.995 58.000 -0.011 0.000 1.444 124 F CB 0.186 39.192 39.000 0.011 0.000 1.114 124 F HN 0.334 nan 8.300 nan 0.000 0.576 125 L N 1.325 122.634 121.223 0.143 0.000 2.617 125 L HA 0.044 4.385 4.340 0.001 0.000 0.282 125 L C 0.414 177.314 176.870 0.051 0.000 1.174 125 L CA 0.137 55.029 54.840 0.088 0.000 1.016 125 L CB -0.462 41.634 42.059 0.061 0.000 1.337 125 L HN -0.007 nan 8.230 nan 0.000 0.460 126 S N 2.606 118.342 115.700 0.059 0.000 2.532 126 S HA 0.390 4.861 4.470 0.001 0.000 0.299 126 S C -0.993 173.630 174.600 0.038 0.000 1.105 126 S CA -0.618 57.604 58.200 0.037 0.000 1.018 126 S CB 1.043 64.264 63.200 0.036 0.000 1.021 126 S HN 0.682 nan 8.310 nan 0.000 0.483 127 D N 2.336 122.753 120.400 0.027 0.000 4.733 127 D HA -0.132 4.509 4.640 0.001 0.000 0.239 127 D C -0.536 175.781 176.300 0.028 0.000 1.075 127 D CA 0.896 54.913 54.000 0.027 0.000 1.258 127 D CB -0.726 40.093 40.800 0.032 0.000 0.761 127 D HN 0.427 nan 8.370 nan 0.000 0.378 128 S N 2.218 117.932 115.700 0.023 0.000 2.670 128 S HA 0.124 4.595 4.470 0.001 0.000 0.308 128 S C 0.479 175.094 174.600 0.025 0.000 1.232 128 S CA 0.346 58.559 58.200 0.023 0.000 1.126 128 S CB 0.383 63.593 63.200 0.018 0.000 0.897 128 S HN 0.357 nan 8.310 nan 0.000 0.508 129 E N 2.593 122.809 120.200 0.027 0.000 2.432 129 E HA 0.226 4.577 4.350 0.001 0.000 0.272 129 E C -0.788 175.828 176.600 0.027 0.000 0.937 129 E CA -0.377 56.040 56.400 0.028 0.000 0.812 129 E CB 0.856 30.575 29.700 0.032 0.000 1.377 129 E HN 0.463 nan 8.360 nan 0.000 0.399 148 Q N 0.790 120.590 119.800 0.000 0.000 1.969 148 Q HA 0.023 4.364 4.340 0.001 0.000 0.198 148 Q C 1.596 177.598 176.000 0.002 0.000 0.978 148 Q CA 1.942 57.748 55.803 0.005 0.000 0.830 148 Q CB -0.435 28.315 28.738 0.020 0.000 0.896 148 Q HN 0.485 nan 8.270 nan 0.000 0.431 149 S N 0.357 116.063 115.700 0.009 0.000 2.383 149 S HA -0.166 4.305 4.470 0.001 0.000 0.229 149 S C 1.944 176.534 174.600 -0.016 0.000 1.030 149 S CA 1.496 59.700 58.200 0.008 0.000 1.002 149 S CB -0.447 62.763 63.200 0.017 0.000 0.829 149 S HN 0.612 nan 8.310 nan 0.000 0.467 150 S N 1.391 117.079 115.700 -0.019 0.000 2.446 150 S HA 0.064 4.534 4.470 0.001 0.000 0.225 150 S C 1.722 176.294 174.600 -0.047 0.000 1.016 150 S CA 0.575 58.757 58.200 -0.030 0.000 0.943 150 S CB -0.210 62.976 63.200 -0.022 0.000 0.786 150 S HN 0.337 nan 8.310 nan 0.000 0.508 151 R N 0.909 121.380 120.500 -0.049 0.000 2.073 151 R HA 0.173 4.513 4.340 0.001 0.000 0.229 151 R C 2.168 178.409 176.300 -0.097 0.000 1.120 151 R CA 1.121 57.178 56.100 -0.072 0.000 0.967 151 R CB -1.017 29.244 30.300 -0.065 0.000 0.862 151 R HN 0.430 nan 8.270 nan 0.000 0.436 152 L N 0.410 121.587 121.223 -0.075 0.000 2.046 152 L HA -0.070 4.271 4.340 0.001 0.000 0.208 152 L C 1.837 178.619 176.870 -0.147 0.000 1.077 152 L CA 1.710 56.498 54.840 -0.087 0.000 0.747 152 L CB -0.590 41.447 42.059 -0.038 0.000 0.896 152 L HN 0.307 nan 8.230 nan 0.000 0.432 153 L N -0.765 120.381 121.223 -0.128 0.000 2.042 153 L HA -0.255 4.086 4.340 0.001 0.000 0.210 153 L C 2.519 179.321 176.870 -0.113 0.000 1.076 153 L CA 1.577 56.336 54.840 -0.136 0.000 0.749 153 L CB -0.501 41.509 42.059 -0.082 0.000 0.893 153 L HN 0.345 nan 8.230 nan 0.000 0.432 154 E N 0.009 120.151 120.200 -0.097 0.000 2.058 154 E HA -0.230 4.121 4.350 0.001 0.000 0.194 154 E C 2.301 178.840 176.600 -0.102 0.000 0.997 154 E CA 1.236 57.584 56.400 -0.086 0.000 0.801 154 E CB -0.131 29.518 29.700 -0.086 0.000 0.746 154 E HN 0.401 nan 8.360 nan 0.000 0.450 155 L N 0.181 121.303 121.223 -0.167 0.000 2.017 155 L HA -0.205 4.135 4.340 0.001 0.000 0.208 155 L C 2.452 179.338 176.870 0.026 0.000 1.073 155 L CA 0.768 55.471 54.840 -0.228 0.000 0.745 155 L CB -0.575 41.269 42.059 -0.357 0.000 0.894 155 L HN 0.070 nan 8.230 nan 0.000 0.432 156 V N 0.303 120.192 119.914 -0.043 0.000 2.252 156 V HA -0.354 3.767 4.120 0.001 0.000 0.249 156 V C 2.597 178.692 176.094 0.003 0.000 1.056 156 V CA 2.300 64.550 62.300 -0.083 0.000 1.022 156 V CB -0.635 30.954 31.823 -0.391 0.000 0.641 156 V HN 0.437 nan 8.190 nan 0.000 0.445 157 K N 0.392 120.779 120.400 -0.022 0.000 2.113 157 K HA -0.276 4.045 4.320 0.001 0.000 0.208 157 K C 1.852 178.488 176.600 0.060 0.000 1.047 157 K CA 2.171 58.463 56.287 0.008 0.000 0.928 157 K CB -0.433 32.061 32.500 -0.011 0.000 0.716 157 K HN 0.501 nan 8.250 nan 0.000 0.446 158 D N 0.024 120.488 120.400 0.107 0.000 2.194 158 D HA -0.081 4.560 4.640 0.001 0.000 0.204 158 D C 1.731 178.209 176.300 0.297 0.000 0.964 158 D CA 1.274 55.390 54.000 0.193 0.000 0.846 158 D CB 0.064 41.012 40.800 0.246 0.000 0.962 158 D HN 0.522 nan 8.370 nan 0.000 0.490 159 I N -2.509 118.244 120.570 0.305 0.000 3.228 159 I HA 0.105 4.276 4.170 0.001 0.000 0.279 159 I C 1.712 177.992 176.117 0.273 0.000 1.221 159 I CA 0.183 61.676 61.300 0.322 0.000 1.458 159 I CB -0.062 38.091 38.000 0.255 0.000 1.105 159 I HN -0.240 nan 8.210 nan 0.000 0.445 160 S N 1.393 117.193 115.700 0.167 0.000 2.515 160 S HA -0.077 4.393 4.470 0.001 0.000 0.231 160 S C 1.950 176.584 174.600 0.056 0.000 0.987 160 S CA 1.313 59.575 58.200 0.104 0.000 0.936 160 S CB -0.312 62.931 63.200 0.073 0.000 0.766 160 S HN 0.759 nan 8.310 nan 0.000 0.528 161 S N 0.974 116.684 115.700 0.018 0.000 2.593 161 S HA 0.084 4.554 4.470 0.001 0.000 0.217 161 S C 0.157 174.642 174.600 -0.192 0.000 0.966 161 S CA -0.321 57.806 58.200 -0.122 0.000 0.914 161 S CB -0.207 62.870 63.200 -0.203 0.000 0.776 161 S HN 0.477 nan 8.310 nan 0.000 0.523 162 H N 0.965 120.031 119.070 -0.005 0.000 2.551 162 H HA 0.404 4.961 4.556 0.001 0.000 0.321 162 H C 0.004 175.320 175.328 -0.020 0.000 1.028 162 H CA -0.422 55.623 56.048 -0.004 0.000 1.215 162 H CB 1.495 31.270 29.762 0.022 0.000 1.414 162 H HN 0.246 nan 8.280 nan 0.000 0.480 163 L N 2.099 123.354 121.223 0.053 0.000 2.728 163 L HA 0.104 4.444 4.340 0.001 0.000 0.238 163 L C 0.367 177.330 176.870 0.154 0.000 1.143 163 L CA 0.072 54.924 54.840 0.020 0.000 0.937 163 L CB 0.335 42.220 42.059 -0.289 0.000 1.225 163 L HN 0.466 nan 8.230 nan 0.000 0.507 164 D N -0.561 119.935 120.400 0.159 0.000 2.347 164 D HA 0.118 4.759 4.640 0.001 0.000 0.235 164 D C 1.186 177.549 176.300 0.104 0.000 1.149 164 D CA -0.208 53.881 54.000 0.149 0.000 0.850 164 D CB 1.487 42.375 40.800 0.146 0.000 1.061 164 D HN -0.197 nan 8.370 nan 0.000 0.487 165 V N 3.397 123.358 119.914 0.079 0.000 2.332 165 V HA -0.274 3.847 4.120 0.001 0.000 0.248 165 V C 2.214 178.319 176.094 0.018 0.000 1.055 165 V CA 2.176 64.500 62.300 0.039 0.000 1.038 165 V CB -0.574 31.263 31.823 0.024 0.000 0.651 165 V HN 0.732 nan 8.190 nan 0.000 0.450 166 T N 0.290 114.868 114.554 0.039 0.000 2.643 166 T HA -0.192 4.158 4.350 0.001 0.000 0.264 166 T C 2.019 176.793 174.700 0.123 0.000 1.045 166 T CA 1.781 63.920 62.100 0.065 0.000 1.155 166 T CB -0.492 68.433 68.868 0.095 0.000 0.863 166 T HN 0.585 nan 8.240 nan 0.000 0.420 167 A N 1.000 123.875 122.820 0.092 0.000 1.972 167 A HA 0.021 4.341 4.320 0.001 0.000 0.219 167 A C 2.212 179.692 177.584 -0.173 0.000 1.169 167 A CA 1.197 53.250 52.037 0.027 0.000 0.635 167 A CB -0.641 18.395 19.000 0.059 0.000 0.810 167 A HN 0.434 nan 8.150 nan 0.000 0.446 168 L N -1.119 120.012 121.223 -0.152 0.000 2.240 168 L HA -0.023 4.318 4.340 0.001 0.000 0.211 168 L C 2.168 178.968 176.870 -0.117 0.000 1.106 168 L CA 1.721 56.438 54.840 -0.205 0.000 0.793 168 L CB -0.705 41.326 42.059 -0.047 0.000 0.927 168 L HN 0.377 nan 8.230 nan 0.000 0.446 169 C N -0.616 118.632 119.300 -0.087 0.000 2.486 169 C HA -0.050 4.410 4.460 0.001 0.000 0.279 169 C C 2.516 177.426 174.990 -0.134 0.000 1.302 169 C CA 0.665 59.616 59.018 -0.112 0.000 1.720 169 C CB -1.156 26.485 27.740 -0.166 0.000 2.030 169 C HN 0.662 nan 8.230 nan 0.000 0.490 170 H N 0.847 119.880 119.070 -0.062 0.000 2.319 170 H HA -0.192 4.364 4.556 0.001 0.000 0.297 170 H C 2.240 177.537 175.328 -0.052 0.000 1.097 170 H CA 2.226 58.257 56.048 -0.027 0.000 1.285 170 H CB -0.014 29.715 29.762 -0.055 0.000 1.368 170 H HN 0.297 nan 8.280 nan 0.000 0.495 171 K N 0.584 120.941 120.400 -0.071 0.000 2.097 171 K HA -0.043 4.277 4.320 0.001 0.000 0.205 171 K C 1.880 178.284 176.600 -0.327 0.000 1.050 171 K CA 1.005 57.137 56.287 -0.258 0.000 0.938 171 K CB -0.113 32.183 32.500 -0.339 0.000 0.718 171 K HN 0.270 nan 8.250 nan 0.000 0.442 172 I N -0.030 120.488 120.570 -0.087 0.000 2.315 172 I HA -0.220 3.950 4.170 0.001 0.000 0.248 172 I C 1.909 178.156 176.117 0.216 0.000 1.117 172 I CA 0.712 62.082 61.300 0.116 0.000 1.404 172 I CB -0.358 37.718 38.000 0.127 0.000 1.071 172 I HN 0.126 nan 8.210 nan 0.000 0.419 173 F N 1.811 121.754 119.950 -0.012 0.000 2.026 173 F HA -0.272 4.256 4.527 0.001 0.000 0.296 173 F C 2.354 178.194 175.800 0.067 0.000 1.133 173 F CA 1.539 59.564 58.000 0.041 0.000 1.188 173 F CB -0.894 38.092 39.000 -0.023 0.000 0.968 173 F HN -0.108 nan 8.300 nan 0.000 0.476 174 L N 0.418 121.576 121.223 -0.109 0.000 2.011 174 L HA -0.369 3.971 4.340 0.001 0.000 0.225 174 L C 2.625 179.433 176.870 -0.104 0.000 1.084 174 L CA 2.571 57.260 54.840 -0.252 0.000 0.791 174 L CB -1.177 40.779 42.059 -0.172 0.000 0.898 174 L HN 0.332 nan 8.230 nan 0.000 0.440 175 H N -1.064 117.962 119.070 -0.073 0.000 2.319 175 H HA -0.189 4.368 4.556 0.001 0.000 0.297 175 H C 2.214 177.404 175.328 -0.230 0.000 1.097 175 H CA 1.549 57.492 56.048 -0.174 0.000 1.285 175 H CB -0.327 29.291 29.762 -0.239 0.000 1.368 175 H HN 0.587 nan 8.280 nan 0.000 0.495 176 I N -0.816 119.754 120.570 0.000 0.000 2.454 176 I HA -0.215 3.955 4.170 0.001 0.000 0.254 176 I C 1.749 177.604 176.117 -0.436 0.000 1.156 176 I CA 1.441 62.709 61.300 -0.054 0.000 1.433 176 I CB -0.433 37.683 38.000 0.194 0.000 1.082 176 I HN 0.160 nan 8.210 nan 0.000 0.432 177 H N 2.057 120.679 119.070 -0.747 0.000 2.319 177 H HA -0.058 4.499 4.556 0.001 0.000 0.297 177 H C 2.381 177.465 175.328 -0.406 0.000 1.097 177 H CA 1.984 57.474 56.048 -0.930 0.000 1.285 177 H CB -0.705 28.648 29.762 -0.681 0.000 1.368 177 H HN 0.511 nan 8.280 nan 0.000 0.495 178 G N -1.033 107.682 108.800 -0.142 0.000 2.920 178 G HA2 0.019 3.979 3.960 0.001 0.000 0.208 178 G HA3 0.019 3.979 3.960 0.001 0.000 0.208 178 G C 1.338 176.182 174.900 -0.092 0.000 1.159 178 G CA 0.249 45.293 45.100 -0.093 0.000 0.784 178 G HN 0.267 nan 8.290 nan 0.000 0.535 179 L N 0.099 121.255 121.223 -0.111 0.000 2.445 179 L HA 0.485 4.825 4.340 0.001 0.000 0.207 179 L C 0.588 177.422 176.870 -0.061 0.000 1.053 179 L CA 0.500 55.285 54.840 -0.091 0.000 0.841 179 L CB 0.375 42.377 42.059 -0.095 0.000 1.074 179 L HN 0.174 nan 8.230 nan 0.000 0.479 180 I N -3.124 117.404 120.570 -0.071 0.000 2.828 180 I HA 0.426 4.596 4.170 0.001 0.000 0.302 180 I C -0.645 175.548 176.117 0.126 0.000 1.101 180 I CA -0.599 60.697 61.300 -0.007 0.000 1.031 180 I CB 1.519 39.458 38.000 -0.102 0.000 1.231 180 I HN -0.179 nan 8.210 nan 0.000 0.427 181 S N 2.742 118.508 115.700 0.110 0.000 2.442 181 S HA 0.894 5.364 4.470 0.001 0.000 0.297 181 S C -0.363 174.270 174.600 0.055 0.000 1.131 181 S CA -0.039 58.226 58.200 0.109 0.000 1.092 181 S CB 0.421 63.646 63.200 0.043 0.000 0.998 181 S HN 1.190 nan 8.310 nan 0.000 0.478 182 A N 3.598 126.423 122.820 0.009 0.000 2.597 182 A HA 0.453 4.774 4.320 0.001 0.000 0.292 182 A C 0.028 177.474 177.584 -0.229 0.000 1.057 182 A CA -0.571 51.370 52.037 -0.161 0.000 0.674 182 A CB 0.610 19.439 19.000 -0.285 0.000 1.278 182 A HN 0.680 nan 8.150 nan 0.000 0.416 183 D N -0.033 120.280 120.400 -0.145 0.000 2.103 183 D HA 0.054 4.694 4.640 0.001 0.000 0.199 183 D C 0.515 176.767 176.300 -0.081 0.000 0.978 183 D CA 1.452 55.435 54.000 -0.029 0.000 0.829 183 D CB 0.194 41.063 40.800 0.115 0.000 0.981 183 D HN 0.454 nan 8.370 nan 0.000 0.464 184 R N -0.515 119.857 120.500 -0.212 0.000 2.574 184 R HA 0.359 4.700 4.340 0.001 0.000 0.288 184 R C -1.443 174.707 176.300 -0.249 0.000 1.004 184 R CA -0.659 55.361 56.100 -0.134 0.000 0.895 184 R CB 1.718 31.982 30.300 -0.059 0.000 1.191 184 R HN 0.075 nan 8.270 nan 0.000 0.444 185 Y N 0.122 120.440 120.300 0.029 0.000 2.524 185 Y HA 0.510 5.061 4.550 0.001 0.000 0.344 185 Y C 0.436 176.527 175.900 0.318 0.000 1.012 185 Y CA -0.554 57.580 58.100 0.056 0.000 1.068 185 Y CB 2.522 40.802 38.460 -0.300 0.000 1.249 185 Y HN 0.658 nan 8.280 nan 0.000 0.468 186 S N 1.711 117.705 115.700 0.489 0.000 2.570 186 S HA 0.792 5.263 4.470 0.001 0.000 0.270 186 S C -2.109 172.589 174.600 0.163 0.000 1.149 186 S CA -0.816 57.578 58.200 0.322 0.000 0.837 186 S CB 2.060 65.359 63.200 0.165 0.000 1.124 186 S HN 0.660 nan 8.310 nan 0.000 0.465 187 L N 1.200 122.289 121.223 -0.223 0.000 2.410 187 L HA 0.843 5.184 4.340 0.001 0.000 0.270 187 L C -2.109 174.410 176.870 -0.584 0.000 0.983 187 L CA -0.410 54.312 54.840 -0.197 0.000 0.822 187 L CB 1.430 43.470 42.059 -0.031 0.000 1.285 187 L HN 0.817 nan 8.230 nan 0.000 0.409 188 F N 4.819 124.779 119.950 0.016 0.000 2.522 188 F HA 0.653 5.180 4.527 0.001 0.000 0.324 188 F C -0.683 175.103 175.800 -0.024 0.000 1.077 188 F CA -0.652 57.340 58.000 -0.014 0.000 0.944 188 F CB 2.057 41.049 39.000 -0.014 0.000 1.175 188 F HN 0.300 nan 8.300 nan 0.000 0.468 189 L N 3.624 124.914 121.223 0.111 0.000 2.345 189 L HA 0.543 4.883 4.340 0.001 0.000 0.274 189 L C -0.908 175.967 176.870 0.008 0.000 0.999 189 L CA -0.579 54.281 54.840 0.032 0.000 0.849 189 L CB 1.192 43.232 42.059 -0.031 0.000 1.220 189 L HN 0.376 nan 8.230 nan 0.000 0.422 190 V N 5.144 125.081 119.914 0.038 0.000 2.486 190 V HA -0.055 4.066 4.120 0.001 0.000 0.290 190 V C 0.602 176.606 176.094 -0.150 0.000 0.991 190 V CA 0.210 62.521 62.300 0.019 0.000 1.142 190 V CB -0.537 31.354 31.823 0.113 0.000 0.926 190 V HN 0.873 nan 8.190 nan 0.000 0.472 191 C N 4.377 123.426 119.300 -0.417 0.000 2.352 191 C HA 0.818 5.278 4.460 0.001 0.000 0.387 191 C C 0.334 175.039 174.990 -0.476 0.000 1.294 191 C CA -0.609 58.064 59.018 -0.575 0.000 2.137 191 C CB 1.216 28.311 27.740 -1.076 0.000 2.146 191 C HN 0.966 nan 8.230 nan 0.000 0.559 192 E N 0.365 120.413 120.200 -0.253 0.000 2.597 192 E HA 0.296 4.646 4.350 0.001 0.000 0.310 192 E C -1.905 174.736 176.600 0.069 0.000 0.970 192 E CA -0.212 56.160 56.400 -0.046 0.000 0.819 192 E CB 1.130 30.776 29.700 -0.089 0.000 1.267 192 E HN 0.845 nan 8.360 nan 0.000 0.411 193 D N 1.344 121.826 120.400 0.137 0.000 2.529 193 D HA 0.214 4.855 4.640 0.001 0.000 0.273 193 D C 1.001 177.338 176.300 0.062 0.000 1.197 193 D CA 0.025 54.092 54.000 0.113 0.000 1.070 193 D CB 0.668 41.539 40.800 0.118 0.000 1.134 193 D HN 0.288 nan 8.370 nan 0.000 0.590 194 S N -0.998 114.741 115.700 0.065 0.000 2.447 194 S HA -0.130 4.341 4.470 0.001 0.000 0.233 194 S C 1.577 176.201 174.600 0.040 0.000 1.006 194 S CA 0.677 58.913 58.200 0.060 0.000 0.957 194 S CB -0.680 62.568 63.200 0.080 0.000 0.773 194 S HN 0.403 nan 8.310 nan 0.000 0.507 195 S N 2.427 118.145 115.700 0.030 0.000 2.607 195 S HA 0.121 4.591 4.470 0.001 0.000 0.224 195 S C 0.431 175.028 174.600 -0.006 0.000 0.969 195 S CA 0.149 58.358 58.200 0.014 0.000 0.927 195 S CB -0.549 62.655 63.200 0.007 0.000 0.772 195 S HN 0.651 nan 8.310 nan 0.000 0.533 196 N N 1.052 119.747 118.700 -0.008 0.000 2.829 196 N HA -0.127 4.613 4.740 0.001 0.000 0.250 196 N C -1.599 173.862 175.510 -0.083 0.000 1.090 196 N CA 0.535 53.560 53.050 -0.043 0.000 0.781 196 N CB -1.153 37.306 38.487 -0.047 0.000 1.124 196 N HN 0.384 nan 8.380 nan 0.000 0.559 197 D N 1.910 122.282 120.400 -0.047 0.000 2.339 197 D HA 0.161 4.801 4.640 0.001 0.000 0.241 197 D C 0.596 176.881 176.300 -0.025 0.000 1.183 197 D CA 0.273 54.235 54.000 -0.063 0.000 0.859 197 D CB 0.817 41.606 40.800 -0.019 0.000 1.067 197 D HN 0.091 nan 8.370 nan 0.000 0.484 198 K N 2.400 122.654 120.400 -0.244 0.000 2.237 198 K HA 0.398 4.719 4.320 0.001 0.000 0.270 198 K C 0.054 176.731 176.600 0.129 0.000 1.015 198 K CA -0.298 55.807 56.287 -0.304 0.000 0.949 198 K CB 0.848 32.702 32.500 -1.076 0.000 0.976 198 K HN 0.329 nan 8.250 nan 0.000 0.472 199 F N -0.803 119.163 119.950 0.026 0.000 2.726 199 F HA 0.521 5.049 4.527 0.001 0.000 0.324 199 F C -1.438 174.509 175.800 0.244 0.000 1.140 199 F CA -1.603 56.521 58.000 0.208 0.000 0.964 199 F CB 0.579 39.641 39.000 0.104 0.000 1.399 199 F HN 0.012 nan 8.300 nan 0.000 0.491 200 L N 2.799 124.222 121.223 0.333 0.000 2.331 200 L HA 0.593 4.933 4.340 0.001 0.000 0.275 200 L C -0.346 176.667 176.870 0.238 0.000 1.022 200 L CA -0.692 54.258 54.840 0.183 0.000 0.812 200 L CB 1.509 43.643 42.059 0.124 0.000 1.257 200 L HN 0.718 nan 8.230 nan 0.000 0.435 201 I N 0.943 121.617 120.570 0.173 0.000 2.969 201 I HA 0.507 4.678 4.170 0.001 0.000 0.307 201 I C -0.779 175.407 176.117 0.115 0.000 1.149 201 I CA -0.246 61.152 61.300 0.162 0.000 1.008 201 I CB 2.510 40.549 38.000 0.065 0.000 1.232 201 I HN 0.655 nan 8.210 nan 0.000 0.435 202 S N 4.768 120.479 115.700 0.018 0.000 2.616 202 S HA 0.426 4.897 4.470 0.001 0.000 0.276 202 S C -0.337 174.218 174.600 -0.076 0.000 1.159 202 S CA -0.688 57.411 58.200 -0.169 0.000 1.000 202 S CB 0.974 63.863 63.200 -0.518 0.000 1.117 202 S HN 0.748 nan 8.310 nan 0.000 0.464 203 R N 3.669 124.139 120.500 -0.050 0.000 2.432 203 R HA 0.352 4.692 4.340 0.001 0.000 0.260 203 R C -0.214 176.072 176.300 -0.022 0.000 0.935 203 R CA 0.029 56.177 56.100 0.080 0.000 1.080 203 R CB 0.182 30.483 30.300 0.002 0.000 1.155 203 R HN 0.457 nan 8.270 nan 0.000 0.531 204 L N 2.346 123.447 121.223 -0.204 0.000 2.502 204 L HA 0.436 4.776 4.340 0.001 0.000 0.247 204 L C -1.043 175.444 176.870 -0.638 0.000 1.180 204 L CA -0.755 53.653 54.840 -0.720 0.000 0.956 204 L CB 0.266 41.651 42.059 -1.123 0.000 1.282 204 L HN 0.035 nan 8.230 nan 0.000 0.470 205 F N -2.111 117.580 119.950 -0.432 0.000 2.569 205 F HA 0.561 5.089 4.527 0.001 0.000 0.312 205 F C -0.241 175.617 175.800 0.097 0.000 1.109 205 F CA -1.340 56.589 58.000 -0.119 0.000 0.919 205 F CB 0.997 39.936 39.000 -0.102 0.000 1.211 205 F HN -0.023 nan 8.300 nan 0.000 0.446 206 D N 2.720 123.271 120.400 0.251 0.000 2.417 206 D HA 0.171 4.811 4.640 0.001 0.000 0.250 206 D C 1.206 177.532 176.300 0.042 0.000 1.166 206 D CA 0.185 54.272 54.000 0.146 0.000 0.881 206 D CB 2.091 43.021 40.800 0.217 0.000 1.164 206 D HN 0.568 nan 8.370 nan 0.000 0.467 207 V N 0.942 120.823 119.914 -0.056 0.000 2.788 207 V HA 0.446 4.566 4.120 0.001 0.000 0.241 207 V C 1.012 177.105 176.094 -0.003 0.000 1.083 207 V CA 0.558 62.852 62.300 -0.011 0.000 1.103 207 V CB -0.977 30.832 31.823 -0.023 0.000 0.800 207 V HN 0.803 nan 8.190 nan 0.000 0.476 219 N N -0.760 118.000 118.700 0.101 0.000 2.459 219 N HA 0.597 5.337 4.740 0.001 0.000 0.288 219 N C -1.395 174.249 175.510 0.223 0.000 1.186 219 N CA -0.328 52.820 53.050 0.163 0.000 0.917 219 N CB 2.415 41.044 38.487 0.236 0.000 1.219 219 N HN 0.382 nan 8.380 nan 0.000 0.525 220 C N 2.594 121.980 119.300 0.144 0.000 3.102 220 C HA 0.412 4.872 4.460 0.001 0.000 0.363 220 C C -0.827 174.143 174.990 -0.034 0.000 1.048 220 C CA -0.701 58.358 59.018 0.069 0.000 1.330 220 C CB -1.378 26.398 27.740 0.061 0.000 1.771 220 C HN 0.698 nan 8.230 nan 0.000 0.526 221 I N 5.044 125.495 120.570 -0.199 0.000 2.710 221 I HA 0.226 4.397 4.170 0.001 0.000 0.286 221 I C 0.708 176.832 176.117 0.012 0.000 1.181 221 I CA 0.947 62.152 61.300 -0.159 0.000 1.430 221 I CB 0.333 38.170 38.000 -0.272 0.000 1.367 221 I HN 0.566 nan 8.210 nan 0.000 0.577 222 R N 7.343 127.868 120.500 0.041 0.000 2.513 222 R HA 0.643 4.983 4.340 0.001 0.000 0.301 222 R C -1.858 174.497 176.300 0.092 0.000 0.968 222 R CA -0.707 55.467 56.100 0.124 0.000 0.872 222 R CB 1.318 31.677 30.300 0.099 0.000 1.177 222 R HN 0.623 nan 8.270 nan 0.000 0.444 223 L N 3.708 125.017 121.223 0.144 0.000 2.381 223 L HA 0.383 4.724 4.340 0.001 0.000 0.274 223 L C -0.113 176.838 176.870 0.134 0.000 0.988 223 L CA -0.919 53.956 54.840 0.060 0.000 0.824 223 L CB 2.153 44.173 42.059 -0.065 0.000 1.263 223 L HN 0.533 nan 8.230 nan 0.000 0.410 224 E N 1.458 121.714 120.200 0.093 0.000 2.369 224 E HA -0.046 4.305 4.350 0.001 0.000 0.255 224 E C 0.447 177.169 176.600 0.204 0.000 1.172 224 E CA -0.134 56.361 56.400 0.159 0.000 0.932 224 E CB 0.974 30.723 29.700 0.081 0.000 1.040 224 E HN 0.637 nan 8.360 nan 0.000 0.454 225 W N 1.869 123.190 121.300 0.035 0.000 2.332 225 W HA -0.231 4.430 4.660 0.001 0.000 0.321 225 W C 1.170 177.694 176.519 0.008 0.000 1.219 225 W CA 1.291 58.654 57.345 0.030 0.000 1.277 225 W CB 0.090 29.570 29.460 0.033 0.000 1.161 225 W HN 0.391 nan 8.180 nan 0.000 0.476 226 N N 0.628 119.305 118.700 -0.039 0.000 2.280 226 N HA -0.013 4.728 4.740 0.001 0.000 0.192 226 N C -0.452 175.004 175.510 -0.090 0.000 1.109 226 N CA 0.399 53.351 53.050 -0.163 0.000 0.855 226 N CB -0.098 38.370 38.487 -0.033 0.000 0.974 226 N HN -0.155 nan 8.380 nan 0.000 0.482 227 K N 1.227 121.585 120.400 -0.070 0.000 2.378 227 K HA 0.384 4.704 4.320 0.001 0.000 0.288 227 K C 0.772 177.303 176.600 -0.113 0.000 1.057 227 K CA 0.123 56.365 56.287 -0.075 0.000 0.971 227 K CB 0.012 32.481 32.500 -0.053 0.000 0.975 227 K HN 0.298 nan 8.250 nan 0.000 0.475 228 G N 2.126 110.864 108.800 -0.104 0.000 2.525 228 G HA2 -0.208 3.752 3.960 0.001 0.000 0.685 228 G HA3 -0.208 3.752 3.960 0.001 0.000 0.685 228 G C 0.799 175.653 174.900 -0.076 0.000 1.290 228 G CA -0.538 44.499 45.100 -0.106 0.000 0.915 228 G HN 0.411 nan 8.290 nan 0.000 0.548 229 I N 0.483 121.023 120.570 -0.049 0.000 2.069 229 I HA -0.240 3.931 4.170 0.001 0.000 0.237 229 I C 3.128 179.199 176.117 -0.077 0.000 1.053 229 I CA 2.991 64.281 61.300 -0.017 0.000 1.311 229 I CB -0.778 37.239 38.000 0.027 0.000 1.030 229 I HN 0.906 nan 8.210 nan 0.000 0.398 230 V N -0.178 119.629 119.914 -0.179 0.000 2.261 230 V HA -0.136 3.984 4.120 0.001 0.000 0.246 230 V C 2.444 178.345 176.094 -0.323 0.000 1.047 230 V CA 1.955 64.077 62.300 -0.297 0.000 1.015 230 V CB -2.026 29.417 31.823 -0.633 0.000 0.642 230 V HN 0.478 nan 8.190 nan 0.000 0.446 231 G N -0.385 108.220 108.800 -0.324 0.000 2.597 231 G HA2 -0.433 3.527 3.960 0.001 0.000 0.222 231 G HA3 -0.433 3.527 3.960 0.001 0.000 0.222 231 G C 1.516 176.182 174.900 -0.389 0.000 1.135 231 G CA 1.846 46.736 45.100 -0.349 0.000 0.759 231 G HN 0.779 nan 8.290 nan 0.000 0.595 232 H N -0.227 118.654 119.070 -0.313 0.000 2.363 232 H HA 0.057 4.613 4.556 0.001 0.000 0.301 232 H C 2.629 177.803 175.328 -0.257 0.000 1.074 232 H CA 1.598 57.485 56.048 -0.268 0.000 1.354 232 H CB -0.343 29.319 29.762 -0.167 0.000 1.397 232 H HN 0.176 nan 8.280 nan 0.000 0.516 233 V N 0.355 120.099 119.914 -0.284 0.000 2.427 233 V HA -0.099 4.022 4.120 0.001 0.000 0.248 233 V C 2.273 178.186 176.094 -0.302 0.000 1.051 233 V CA 1.768 63.906 62.300 -0.270 0.000 1.048 233 V CB -1.218 30.521 31.823 -0.140 0.000 0.666 233 V HN 0.569 nan 8.190 nan 0.000 0.456 234 A N 1.035 123.643 122.820 -0.354 0.000 1.870 234 A HA -0.207 4.113 4.320 0.001 0.000 0.219 234 A C 2.488 179.764 177.584 -0.513 0.000 1.224 234 A CA 3.188 54.962 52.037 -0.439 0.000 0.650 234 A CB -1.543 17.067 19.000 -0.651 0.000 0.836 234 A HN 1.252 nan 8.150 nan 0.000 0.454 235 A N -2.256 120.102 122.820 -0.770 0.000 2.209 235 A HA 0.311 4.631 4.320 0.001 0.000 0.212 235 A C 1.774 179.211 177.584 -0.244 0.000 1.158 235 A CA 1.156 52.833 52.037 -0.601 0.000 0.742 235 A CB -0.158 18.344 19.000 -0.830 0.000 0.790 235 A HN 0.445 nan 8.150 nan 0.000 0.472 236 L N -2.317 118.704 121.223 -0.336 0.000 2.749 236 L HA 0.226 4.567 4.340 0.001 0.000 0.242 236 L C 1.481 178.250 176.870 -0.167 0.000 1.103 236 L CA 1.343 56.021 54.840 -0.269 0.000 0.906 236 L CB -0.465 41.309 42.059 -0.475 0.000 1.228 236 L HN 0.590 nan 8.230 nan 0.000 0.517 237 G N 1.405 110.109 108.800 -0.161 0.000 2.198 237 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 237 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 237 G C 0.076 174.915 174.900 -0.101 0.000 1.025 237 G CA 0.297 45.333 45.100 -0.106 0.000 0.769 237 G HN 0.358 nan 8.290 nan 0.000 0.507 238 E N 0.128 120.252 120.200 -0.127 0.000 2.272 238 E HA 0.426 4.777 4.350 0.001 0.000 0.269 238 E C -2.489 174.066 176.600 -0.075 0.000 0.877 238 E CA -1.793 54.554 56.400 -0.088 0.000 0.755 238 E CB 2.735 32.388 29.700 -0.079 0.000 1.192 238 E HN 0.177 nan 8.360 nan 0.000 0.422 239 P HA 0.274 nan 4.420 nan 0.000 0.274 239 P C -0.400 176.901 177.300 0.001 0.000 1.231 239 P CA -0.330 62.756 63.100 -0.022 0.000 0.790 239 P CB 1.003 32.701 31.700 -0.003 0.000 0.951 240 L N 2.590 123.820 121.223 0.012 0.000 2.342 240 L HA 0.357 4.697 4.340 0.001 0.000 0.276 240 L C 0.346 177.237 176.870 0.034 0.000 0.997 240 L CA -0.634 54.224 54.840 0.030 0.000 0.838 240 L CB 1.331 43.413 42.059 0.039 0.000 1.224 240 L HN 0.327 nan 8.230 nan 0.000 0.416 241 N N 4.650 123.380 118.700 0.049 0.000 2.462 241 N HA 0.401 5.142 4.740 0.001 0.000 0.242 241 N C -1.021 174.538 175.510 0.082 0.000 1.010 241 N CA -0.136 52.957 53.050 0.072 0.000 0.939 241 N CB 0.878 39.421 38.487 0.093 0.000 1.127 241 N HN 0.485 nan 8.380 nan 0.000 0.509 242 I N 3.713 124.339 120.570 0.093 0.000 2.355 242 I HA 0.186 4.356 4.170 0.001 0.000 0.288 242 I C 1.390 177.559 176.117 0.088 0.000 0.999 242 I CA -0.427 60.916 61.300 0.073 0.000 1.163 242 I CB 1.568 39.594 38.000 0.044 0.000 1.316 242 I HN 0.410 nan 8.210 nan 0.000 0.454 243 K N 2.349 122.786 120.400 0.062 0.000 2.057 243 K HA -0.085 4.235 4.320 0.001 0.000 0.206 243 K C 0.034 176.646 176.600 0.020 0.000 1.050 243 K CA 1.156 57.469 56.287 0.043 0.000 0.935 243 K CB 0.143 32.659 32.500 0.027 0.000 0.715 243 K HN 0.474 nan 8.250 nan 0.000 0.439 244 D N -1.745 118.665 120.400 0.017 0.000 2.478 244 D HA 0.247 4.887 4.640 0.001 0.000 0.240 244 D C -0.023 176.278 176.300 0.002 0.000 1.364 244 D CA -0.224 53.783 54.000 0.012 0.000 0.987 244 D CB 1.483 42.298 40.800 0.024 0.000 1.328 244 D HN 0.029 nan 8.370 nan 0.000 0.584 245 A N 3.071 125.841 122.820 -0.083 0.000 1.940 245 A HA -0.181 4.140 4.320 0.001 0.000 0.219 245 A C 1.426 178.895 177.584 -0.192 0.000 1.176 245 A CA 1.167 53.003 52.037 -0.334 0.000 0.631 245 A CB -0.751 17.670 19.000 -0.966 0.000 0.814 245 A HN 0.700 nan 8.150 nan 0.000 0.446 246 Y N 0.229 120.463 120.300 -0.110 0.000 2.632 246 Y HA -0.022 4.529 4.550 0.001 0.000 0.301 246 Y C 1.275 177.228 175.900 0.088 0.000 1.172 246 Y CA 0.912 59.063 58.100 0.086 0.000 1.328 246 Y CB 0.383 38.876 38.460 0.055 0.000 1.016 246 Y HN 0.371 nan 8.280 nan 0.000 0.529 247 E N -0.954 119.326 120.200 0.134 0.000 2.630 247 E HA 0.087 4.438 4.350 0.001 0.000 0.218 247 E C -0.727 175.912 176.600 0.065 0.000 0.977 247 E CA 0.078 56.533 56.400 0.092 0.000 1.038 247 E CB 0.265 30.008 29.700 0.071 0.000 1.051 247 E HN 0.338 nan 8.360 nan 0.000 0.487 248 D N 2.860 123.304 120.400 0.073 0.000 2.317 248 D HA 0.113 4.754 4.640 0.001 0.000 0.234 248 D C -1.313 175.026 176.300 0.065 0.000 1.112 248 D CA -2.056 51.982 54.000 0.064 0.000 0.840 248 D CB 1.809 42.653 40.800 0.072 0.000 1.078 248 D HN -0.216 nan 8.370 nan 0.000 0.486 249 P HA -0.260 nan 4.420 nan 0.000 0.219 249 P C 1.021 178.303 177.300 -0.029 0.000 1.153 249 P CA 1.249 64.341 63.100 -0.012 0.000 0.865 249 P CB 0.308 31.988 31.700 -0.033 0.000 0.788 250 R N -2.150 118.339 120.500 -0.019 0.000 2.148 250 R HA 0.065 4.405 4.340 0.001 0.000 0.223 250 R C 1.439 177.731 176.300 -0.012 0.000 1.088 250 R CA 0.109 56.181 56.100 -0.046 0.000 0.985 250 R CB -0.506 29.763 30.300 -0.053 0.000 0.880 250 R HN 0.245 nan 8.270 nan 0.000 0.451 251 F N 0.759 120.650 119.950 -0.098 0.000 2.399 251 F HA 0.142 4.669 4.527 0.001 0.000 0.313 251 F C -0.030 175.685 175.800 -0.142 0.000 1.202 251 F CA 0.001 57.930 58.000 -0.118 0.000 1.192 251 F CB 0.650 39.567 39.000 -0.140 0.000 1.256 251 F HN -0.078 nan 8.300 nan 0.000 0.558 252 N N 2.249 119.915 118.700 -1.724 0.000 2.648 252 N HA 0.382 5.123 4.740 0.001 0.000 0.272 252 N C -1.143 173.657 175.510 -1.183 0.000 1.118 252 N CA -0.240 52.167 53.050 -1.071 0.000 0.973 252 N CB 1.461 39.631 38.487 -0.529 0.000 1.565 252 N HN 0.749 nan 8.380 nan 0.000 0.542 253 A N 2.626 125.025 122.820 -0.701 0.000 2.337 253 A HA 0.103 4.424 4.320 0.001 0.000 0.227 253 A C 1.492 179.025 177.584 -0.085 0.000 1.259 253 A CA 0.007 51.864 52.037 -0.300 0.000 0.870 253 A CB -0.223 18.755 19.000 -0.037 0.000 0.927 253 A HN 0.863 nan 8.150 nan 0.000 0.497 254 E N -0.154 119.959 120.200 -0.145 0.000 2.065 254 E HA -0.200 4.151 4.350 0.001 0.000 0.201 254 E C 1.790 178.392 176.600 0.004 0.000 1.016 254 E CA 1.941 58.308 56.400 -0.056 0.000 0.818 254 E CB -0.100 29.554 29.700 -0.076 0.000 0.749 254 E HN 0.456 nan 8.360 nan 0.000 0.453 255 V N 1.177 121.091 119.914 0.000 0.000 2.379 255 V HA -0.210 3.911 4.120 0.001 0.000 0.245 255 V C 1.780 177.955 176.094 0.135 0.000 1.044 255 V CA 1.806 64.141 62.300 0.058 0.000 1.036 255 V CB -0.511 31.344 31.823 0.053 0.000 0.664 255 V HN 0.151 nan 8.190 nan 0.000 0.453 256 D N 0.067 120.589 120.400 0.205 0.000 2.106 256 D HA -0.219 4.422 4.640 0.001 0.000 0.191 256 D C 2.382 178.820 176.300 0.230 0.000 0.997 256 D CA 1.658 55.843 54.000 0.309 0.000 0.834 256 D CB -0.185 40.887 40.800 0.454 0.000 0.956 256 D HN 0.505 nan 8.370 nan 0.000 0.448 257 Q N -0.344 119.565 119.800 0.182 0.000 2.046 257 Q HA -0.039 4.301 4.340 0.001 0.000 0.200 257 Q C 2.442 178.503 176.000 0.102 0.000 0.975 257 Q CA 0.745 56.629 55.803 0.136 0.000 0.836 257 Q CB 0.004 28.809 28.738 0.112 0.000 0.896 257 Q HN 0.363 nan 8.270 nan 0.000 0.428 258 I N 0.592 121.215 120.570 0.088 0.000 2.264 258 I HA -0.246 3.924 4.170 0.001 0.000 0.248 258 I C 2.294 178.461 176.117 0.083 0.000 1.111 258 I CA 1.742 63.084 61.300 0.070 0.000 1.382 258 I CB -0.653 37.381 38.000 0.056 0.000 1.060 258 I HN 0.401 nan 8.210 nan 0.000 0.418 259 T N -3.089 111.532 114.554 0.112 0.000 3.014 259 T HA 0.309 4.660 4.350 0.001 0.000 0.250 259 T C 1.556 176.342 174.700 0.143 0.000 1.060 259 T CA 0.597 62.771 62.100 0.124 0.000 1.040 259 T CB 0.831 69.784 68.868 0.142 0.000 0.971 259 T HN 0.481 nan 8.240 nan 0.000 0.497 260 G N 0.478 109.366 108.800 0.147 0.000 2.176 260 G HA2 -0.271 3.690 3.960 0.001 0.000 0.253 260 G HA3 -0.271 3.690 3.960 0.001 0.000 0.253 260 G C -0.141 174.844 174.900 0.142 0.000 0.979 260 G CA 0.124 45.296 45.100 0.120 0.000 0.641 260 G HN 0.733 nan 8.290 nan 0.000 0.530 261 Y N 0.919 121.269 120.300 0.084 0.000 2.301 261 Y HA 0.563 5.114 4.550 0.001 0.000 0.328 261 Y C 0.436 176.405 175.900 0.116 0.000 1.242 261 Y CA 0.084 58.238 58.100 0.089 0.000 1.323 261 Y CB 1.002 39.523 38.460 0.102 0.000 1.266 261 Y HN 0.196 nan 8.280 nan 0.000 0.527 262 K N 2.422 122.644 120.400 -0.297 0.000 2.376 262 K HA 0.375 4.695 4.320 0.001 0.000 0.257 262 K C -1.591 174.967 176.600 -0.070 0.000 0.939 262 K CA -0.409 55.833 56.287 -0.074 0.000 0.809 262 K CB 1.361 33.763 32.500 -0.163 0.000 1.121 262 K HN 0.568 nan 8.250 nan 0.000 0.425 263 T N 5.419 120.111 114.554 0.230 0.000 2.811 263 T HA 0.134 4.485 4.350 0.001 0.000 0.309 263 T C 0.512 175.236 174.700 0.040 0.000 1.005 263 T CA -0.616 61.588 62.100 0.173 0.000 0.955 263 T CB 0.908 69.846 68.868 0.117 0.000 0.970 263 T HN 0.573 nan 8.240 nan 0.000 0.496 264 Q N 2.244 122.042 119.800 -0.003 0.000 1.879 264 Q HA 0.054 4.394 4.340 0.001 0.000 0.214 264 Q C 0.973 176.963 176.000 -0.018 0.000 0.973 264 Q CA 0.553 56.337 55.803 -0.031 0.000 0.856 264 Q CB -0.486 28.211 28.738 -0.068 0.000 0.907 264 Q HN 0.648 nan 8.270 nan 0.000 0.436 265 S N 0.235 115.947 115.700 0.021 0.000 2.475 265 S HA 0.722 5.192 4.470 0.001 0.000 0.298 265 S C -0.251 174.514 174.600 0.275 0.000 1.119 265 S CA -0.808 57.457 58.200 0.108 0.000 1.085 265 S CB 1.335 64.546 63.200 0.019 0.000 1.028 265 S HN 0.237 nan 8.310 nan 0.000 0.489 266 I N 2.235 122.946 120.570 0.236 0.000 2.545 266 I HA 0.482 4.653 4.170 0.001 0.000 0.292 266 I C -1.309 174.809 176.117 0.001 0.000 1.040 266 I CA -0.863 60.521 61.300 0.141 0.000 1.068 266 I CB 2.097 40.131 38.000 0.055 0.000 1.251 266 I HN 0.550 nan 8.210 nan 0.000 0.424 267 L N 7.121 128.145 121.223 -0.332 0.000 2.372 267 L HA 0.567 4.908 4.340 0.001 0.000 0.273 267 L C -1.335 175.493 176.870 -0.071 0.000 0.989 267 L CA -0.259 54.373 54.840 -0.346 0.000 0.841 267 L CB 1.298 42.817 42.059 -0.899 0.000 1.225 267 L HN 0.751 nan 8.230 nan 0.000 0.414 268 C N 7.340 126.652 119.300 0.020 0.000 2.344 268 C HA 0.750 5.211 4.460 0.001 0.000 0.326 268 C C -0.649 174.352 174.990 0.019 0.000 1.201 268 C CA -0.712 58.340 59.018 0.057 0.000 1.410 268 C CB 0.298 28.057 27.740 0.032 0.000 2.070 268 C HN 0.826 nan 8.230 nan 0.000 0.445 269 M N 8.149 127.738 119.600 -0.018 0.000 2.393 269 M HA 0.442 4.923 4.480 0.001 0.000 0.316 269 M C -2.478 173.745 176.300 -0.129 0.000 1.087 269 M CA -1.681 53.551 55.300 -0.113 0.000 0.937 269 M CB 2.256 34.695 32.600 -0.269 0.000 1.668 269 M HN 0.456 nan 8.290 nan 0.000 0.438 270 P HA 0.290 nan 4.420 nan 0.000 0.276 270 P C -0.965 176.272 177.300 -0.106 0.000 1.230 270 P CA 0.029 63.070 63.100 -0.097 0.000 0.776 270 P CB 0.578 32.222 31.700 -0.093 0.000 0.888 271 I N 3.341 123.864 120.570 -0.078 0.000 2.312 271 I HA 0.309 4.480 4.170 0.001 0.000 0.290 271 I C 0.742 176.825 176.117 -0.058 0.000 1.008 271 I CA -0.426 60.829 61.300 -0.075 0.000 1.226 271 I CB 0.870 38.838 38.000 -0.053 0.000 1.371 271 I HN 0.148 nan 8.210 nan 0.000 0.468 272 K N 4.897 125.253 120.400 -0.073 0.000 2.259 272 K HA 0.358 4.678 4.320 0.001 0.000 0.252 272 K C -0.403 176.145 176.600 -0.087 0.000 0.936 272 K CA -0.791 55.449 56.287 -0.079 0.000 0.810 272 K CB 1.497 33.946 32.500 -0.085 0.000 1.143 272 K HN 0.594 nan 8.250 nan 0.000 0.427 273 N N 0.411 119.040 118.700 -0.117 0.000 2.405 273 N HA 0.007 4.748 4.740 0.001 0.000 0.269 273 N C 0.927 176.362 175.510 -0.125 0.000 1.249 273 N CA 0.056 53.035 53.050 -0.119 0.000 0.974 273 N CB 0.138 38.457 38.487 -0.281 0.000 1.204 273 N HN 0.716 nan 8.380 nan 0.000 0.565 274 H N -1.569 117.413 119.070 -0.146 0.000 2.423 274 H HA 0.135 4.691 4.556 0.001 0.000 0.297 274 H C 1.229 176.495 175.328 -0.102 0.000 1.075 274 H CA 1.004 56.985 56.048 -0.111 0.000 1.342 274 H CB 0.018 29.736 29.762 -0.074 0.000 1.395 274 H HN 0.466 nan 8.280 nan 0.000 0.530 275 R N 0.503 120.525 120.500 -0.797 0.000 2.339 275 R HA -0.023 4.317 4.340 0.001 0.000 0.199 275 R C -0.023 176.113 176.300 -0.274 0.000 1.018 275 R CA 0.786 56.574 56.100 -0.521 0.000 1.036 275 R CB 0.033 30.018 30.300 -0.525 0.000 0.899 275 R HN 0.546 nan 8.270 nan 0.000 0.473 276 E N 0.326 120.390 120.200 -0.228 0.000 3.057 276 E HA -0.165 4.185 4.350 0.001 0.000 0.296 276 E C -1.154 175.373 176.600 -0.122 0.000 0.943 276 E CA 0.604 56.919 56.400 -0.142 0.000 0.965 276 E CB -0.937 28.699 29.700 -0.108 0.000 1.485 276 E HN 0.528 nan 8.360 nan 0.000 0.417 277 E N -0.251 119.858 120.200 -0.152 0.000 2.242 277 E HA 0.473 4.824 4.350 0.001 0.000 0.275 277 E C -0.100 176.457 176.600 -0.072 0.000 1.002 277 E CA -0.765 55.574 56.400 -0.102 0.000 0.841 277 E CB 1.954 31.578 29.700 -0.127 0.000 1.109 277 E HN -0.100 nan 8.360 nan 0.000 0.394 278 V N 2.802 122.715 119.914 -0.002 0.000 2.432 278 V HA 0.019 4.140 4.120 0.001 0.000 0.271 278 V C 0.868 176.993 176.094 0.052 0.000 1.046 278 V CA 0.009 62.324 62.300 0.025 0.000 0.945 278 V CB 1.019 32.883 31.823 0.069 0.000 0.992 278 V HN 0.731 nan 8.190 nan 0.000 0.471 279 V N 2.265 122.195 119.914 0.027 0.000 3.612 279 V HA 0.788 4.908 4.120 0.001 0.000 0.268 279 V C 0.611 176.733 176.094 0.047 0.000 1.365 279 V CA 0.946 63.272 62.300 0.043 0.000 1.044 279 V CB 0.232 32.084 31.823 0.048 0.000 0.820 279 V HN 0.929 nan 8.190 nan 0.000 0.444 280 G N -0.669 108.156 108.800 0.042 0.000 2.490 280 G HA2 0.575 4.535 3.960 0.001 0.000 0.308 280 G HA3 0.575 4.535 3.960 0.001 0.000 0.308 280 G C -1.937 172.995 174.900 0.054 0.000 1.286 280 G CA 0.074 45.212 45.100 0.064 0.000 0.825 280 G HN 0.485 nan 8.290 nan 0.000 0.479 281 V N -0.377 119.606 119.914 0.116 0.000 2.888 281 V HA 0.863 4.983 4.120 0.001 0.000 0.309 281 V C -0.039 176.174 176.094 0.199 0.000 1.114 281 V CA -0.081 62.286 62.300 0.111 0.000 0.940 281 V CB 1.510 33.385 31.823 0.087 0.000 1.021 281 V HN 1.799 nan 8.190 nan 0.000 0.426 282 A N 3.237 126.124 122.820 0.111 0.000 2.515 282 A HA 0.984 5.305 4.320 0.001 0.000 0.296 282 A C -1.045 176.685 177.584 0.244 0.000 1.094 282 A CA -0.664 51.485 52.037 0.185 0.000 0.718 282 A CB 2.239 21.294 19.000 0.093 0.000 1.307 282 A HN 0.939 nan 8.150 nan 0.000 0.408 283 Q N 0.563 120.604 119.800 0.402 0.000 2.331 283 Q HA 0.606 4.947 4.340 0.001 0.000 0.249 283 Q C -1.391 174.763 176.000 0.257 0.000 0.913 283 Q CA -0.327 55.665 55.803 0.316 0.000 0.874 283 Q CB 1.673 30.605 28.738 0.324 0.000 1.384 283 Q HN 1.556 nan 8.270 nan 0.000 0.427 284 A N 4.870 127.717 122.820 0.046 0.000 2.304 284 A HA 0.776 5.097 4.320 0.001 0.000 0.323 284 A C -0.915 176.589 177.584 -0.133 0.000 1.195 284 A CA -0.610 51.308 52.037 -0.198 0.000 0.826 284 A CB 0.676 19.411 19.000 -0.441 0.000 1.184 284 A HN 0.776 nan 8.150 nan 0.000 0.496 285 I N 2.311 122.860 120.570 -0.036 0.000 2.378 285 I HA 0.337 4.507 4.170 0.001 0.000 0.291 285 I C -0.581 175.635 176.117 0.164 0.000 0.992 285 I CA -0.356 61.018 61.300 0.123 0.000 1.154 285 I CB 1.297 39.364 38.000 0.111 0.000 1.315 285 I HN 0.712 nan 8.210 nan 0.000 0.448 286 N N 3.671 122.511 118.700 0.233 0.000 2.606 286 N HA -0.144 4.597 4.740 0.001 0.000 0.274 286 N C -0.578 174.864 175.510 -0.113 0.000 1.242 286 N CA 0.170 53.248 53.050 0.046 0.000 0.648 286 N CB -0.541 38.002 38.487 0.093 0.000 0.904 286 N HN 0.534 nan 8.380 nan 0.000 0.550 287 K N 1.863 121.985 120.400 -0.463 0.000 2.472 287 K HA 0.026 4.346 4.320 0.001 0.000 0.280 287 K C 0.026 176.454 176.600 -0.286 0.000 1.028 287 K CA 0.422 56.340 56.287 -0.615 0.000 1.045 287 K CB 0.436 32.306 32.500 -1.050 0.000 0.902 287 K HN 0.183 nan 8.250 nan 0.000 0.478 288 K N 2.851 123.147 120.400 -0.173 0.000 2.412 288 K HA 0.089 4.410 4.320 0.001 0.000 0.284 288 K C -0.708 175.824 176.600 -0.114 0.000 1.046 288 K CA 0.138 56.362 56.287 -0.106 0.000 0.999 288 K CB 0.643 33.114 32.500 -0.049 0.000 0.941 288 K HN 0.577 nan 8.250 nan 0.000 0.474 289 S N 1.575 117.214 115.700 -0.102 0.000 2.584 289 S HA 0.318 4.789 4.470 0.001 0.000 0.280 289 S C 0.771 175.327 174.600 -0.073 0.000 1.162 289 S CA -0.430 57.712 58.200 -0.096 0.000 0.951 289 S CB 1.306 64.429 63.200 -0.129 0.000 1.108 289 S HN 0.716 nan 8.310 nan 0.000 0.464 290 G N 3.632 112.398 108.800 -0.057 0.000 2.552 290 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 290 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 290 G C 1.055 175.924 174.900 -0.051 0.000 1.240 290 G CA 1.225 46.297 45.100 -0.048 0.000 0.796 290 G HN 0.946 nan 8.290 nan 0.000 0.568 291 N N 0.018 118.688 118.700 -0.050 0.000 2.588 291 N HA 0.229 4.969 4.740 0.001 0.000 0.190 291 N C 1.299 176.775 175.510 -0.057 0.000 1.094 291 N CA 0.986 54.008 53.050 -0.048 0.000 0.921 291 N CB -0.120 38.342 38.487 -0.042 0.000 0.959 291 N HN 0.713 nan 8.380 nan 0.000 0.448 292 G N -1.133 107.624 108.800 -0.071 0.000 2.207 292 G HA2 -0.119 3.841 3.960 0.001 0.000 0.216 292 G HA3 -0.119 3.841 3.960 0.001 0.000 0.216 292 G C 0.130 174.970 174.900 -0.099 0.000 1.053 292 G CA -0.360 44.691 45.100 -0.082 0.000 0.764 292 G HN 0.696 nan 8.290 nan 0.000 0.495 293 G N -1.173 107.555 108.800 -0.119 0.000 2.502 293 G HA2 0.687 4.647 3.960 0.001 0.000 0.305 293 G HA3 0.687 4.647 3.960 0.001 0.000 0.305 293 G C 0.172 174.961 174.900 -0.185 0.000 1.190 293 G CA 0.447 45.472 45.100 -0.125 0.000 0.933 293 G HN 0.424 nan 8.290 nan 0.000 0.503 294 T N -0.436 114.025 114.554 -0.156 0.000 2.862 294 T HA 0.437 4.788 4.350 0.001 0.000 0.276 294 T C -0.352 174.203 174.700 -0.242 0.000 0.974 294 T CA -0.224 61.764 62.100 -0.185 0.000 0.966 294 T CB 0.328 69.163 68.868 -0.056 0.000 1.072 294 T HN 0.145 nan 8.240 nan 0.000 0.538 295 F N 2.175 122.112 119.950 -0.021 0.000 2.543 295 F HA 0.184 4.712 4.527 0.001 0.000 0.375 295 F C 1.608 177.406 175.800 -0.004 0.000 1.075 295 F CA 0.089 58.077 58.000 -0.019 0.000 1.225 295 F CB 0.026 39.018 39.000 -0.013 0.000 1.099 295 F HN 0.405 nan 8.300 nan 0.000 0.561 296 T N 2.637 117.285 114.554 0.157 0.000 2.698 296 T HA -0.008 4.342 4.350 0.001 0.000 0.295 296 T C 1.501 176.268 174.700 0.112 0.000 1.007 296 T CA -0.404 61.753 62.100 0.095 0.000 0.980 296 T CB 0.621 69.527 68.868 0.064 0.000 1.036 296 T HN 0.686 nan 8.240 nan 0.000 0.526 297 E N 0.045 120.293 120.200 0.079 0.000 2.112 297 E HA -0.061 4.290 4.350 0.001 0.000 0.190 297 E C 2.135 178.784 176.600 0.082 0.000 0.979 297 E CA 0.627 57.073 56.400 0.077 0.000 0.814 297 E CB 0.051 29.785 29.700 0.057 0.000 0.762 297 E HN 0.375 nan 8.360 nan 0.000 0.460 298 K N 0.760 121.203 120.400 0.072 0.000 2.211 298 K HA -0.151 4.170 4.320 0.001 0.000 0.203 298 K C 1.411 178.065 176.600 0.090 0.000 1.050 298 K CA 1.025 57.355 56.287 0.072 0.000 0.945 298 K CB 0.117 32.649 32.500 0.053 0.000 0.732 298 K HN 0.102 nan 8.250 nan 0.000 0.451 299 D N 0.721 121.183 120.400 0.103 0.000 2.097 299 D HA -0.177 4.464 4.640 0.001 0.000 0.195 299 D C 1.735 178.122 176.300 0.146 0.000 0.989 299 D CA 1.155 55.225 54.000 0.117 0.000 0.827 299 D CB 0.025 40.936 40.800 0.185 0.000 0.966 299 D HN 0.339 nan 8.370 nan 0.000 0.456 300 E N 0.488 120.781 120.200 0.154 0.000 2.085 300 E HA -0.188 4.162 4.350 0.001 0.000 0.194 300 E C 1.986 178.698 176.600 0.187 0.000 0.994 300 E CA 1.086 57.593 56.400 0.178 0.000 0.801 300 E CB 0.186 29.963 29.700 0.128 0.000 0.743 300 E HN -0.000 nan 8.360 nan 0.000 0.453 301 K N 0.427 120.912 120.400 0.143 0.000 2.025 301 K HA -0.132 4.188 4.320 0.001 0.000 0.207 301 K C 1.692 178.390 176.600 0.162 0.000 1.049 301 K CA 1.681 58.045 56.287 0.128 0.000 0.933 301 K CB 0.044 32.602 32.500 0.096 0.000 0.714 301 K HN 0.045 nan 8.250 nan 0.000 0.438 302 D N -0.417 120.083 120.400 0.167 0.000 2.178 302 D HA -0.163 4.477 4.640 0.001 0.000 0.201 302 D C 1.539 178.016 176.300 0.295 0.000 0.980 302 D CA 0.900 55.010 54.000 0.182 0.000 0.842 302 D CB -0.071 40.806 40.800 0.127 0.000 0.948 302 D HN 0.202 nan 8.370 nan 0.000 0.472 303 F N 0.640 120.655 119.950 0.108 0.000 2.187 303 F HA -0.033 4.494 4.527 0.001 0.000 0.295 303 F C 2.246 178.141 175.800 0.158 0.000 1.091 303 F CA 0.659 58.737 58.000 0.130 0.000 1.308 303 F CB 0.285 39.332 39.000 0.080 0.000 1.030 303 F HN -0.057 nan 8.300 nan 0.000 0.487 304 A N 0.376 123.316 122.820 0.201 0.000 1.930 304 A HA -0.073 4.247 4.320 0.001 0.000 0.217 304 A C 2.247 179.897 177.584 0.109 0.000 1.175 304 A CA 1.376 53.447 52.037 0.057 0.000 0.627 304 A CB -1.210 17.820 19.000 0.051 0.000 0.815 304 A HN 0.465 nan 8.150 nan 0.000 0.443 305 A N -0.938 121.994 122.820 0.187 0.000 1.851 305 A HA -0.167 4.153 4.320 0.001 0.000 0.216 305 A C 2.121 179.922 177.584 0.361 0.000 1.195 305 A CA 1.800 53.980 52.037 0.238 0.000 0.622 305 A CB -1.086 18.051 19.000 0.227 0.000 0.831 305 A HN 0.698 nan 8.150 nan 0.000 0.444 306 Y N 0.580 121.009 120.300 0.215 0.000 2.102 306 Y HA -0.244 4.307 4.550 0.001 0.000 0.280 306 Y C 2.058 178.096 175.900 0.230 0.000 1.178 306 Y CA 1.976 60.207 58.100 0.219 0.000 1.146 306 Y CB -0.451 38.121 38.460 0.187 0.000 0.968 306 Y HN 0.227 nan 8.280 nan 0.000 0.504 307 L N -0.857 120.407 121.223 0.069 0.000 2.141 307 L HA -0.162 4.178 4.340 0.001 0.000 0.209 307 L C 2.674 179.484 176.870 -0.100 0.000 1.094 307 L CA 0.965 55.736 54.840 -0.116 0.000 0.763 307 L CB -0.962 40.998 42.059 -0.166 0.000 0.908 307 L HN 0.328 nan 8.230 nan 0.000 0.437 308 A N -0.185 122.608 122.820 -0.046 0.000 2.024 308 A HA -0.203 4.117 4.320 0.001 0.000 0.220 308 A C 1.938 179.378 177.584 -0.241 0.000 1.164 308 A CA 1.455 53.408 52.037 -0.140 0.000 0.643 308 A CB -0.591 18.308 19.000 -0.168 0.000 0.806 308 A HN 0.320 nan 8.150 nan 0.000 0.451 309 F N -0.845 119.040 119.950 -0.108 0.000 2.187 309 F HA -0.106 4.422 4.527 0.001 0.000 0.295 309 F C 2.602 178.318 175.800 -0.141 0.000 1.091 309 F CA 1.049 58.986 58.000 -0.105 0.000 1.308 309 F CB -0.753 38.189 39.000 -0.098 0.000 1.030 309 F HN 0.214 nan 8.300 nan 0.000 0.487 310 C N 0.196 119.443 119.300 -0.089 0.000 2.411 310 C HA -0.115 4.346 4.460 0.001 0.000 0.279 310 C C 3.070 178.038 174.990 -0.038 0.000 1.288 310 C CA 1.167 60.111 59.018 -0.123 0.000 1.764 310 C CB -1.784 25.814 27.740 -0.237 0.000 1.974 310 C HN 0.666 nan 8.230 nan 0.000 0.498 311 G N 0.411 109.184 108.800 -0.045 0.000 2.402 311 G HA2 -0.134 3.826 3.960 0.001 0.000 0.216 311 G HA3 -0.134 3.826 3.960 0.001 0.000 0.216 311 G C 1.462 176.386 174.900 0.040 0.000 1.162 311 G CA 0.657 45.747 45.100 -0.017 0.000 0.777 311 G HN 0.517 nan 8.290 nan 0.000 0.539 312 I N 0.434 121.020 120.570 0.026 0.000 2.252 312 I HA -0.125 4.045 4.170 0.001 0.000 0.245 312 I C 2.752 178.931 176.117 0.104 0.000 1.102 312 I CA 0.496 61.841 61.300 0.075 0.000 1.385 312 I CB -0.096 37.911 38.000 0.012 0.000 1.064 312 I HN 0.025 nan 8.210 nan 0.000 0.414 313 V N 0.661 120.625 119.914 0.084 0.000 2.427 313 V HA -0.250 3.871 4.120 0.001 0.000 0.248 313 V C 2.335 178.477 176.094 0.079 0.000 1.051 313 V CA 1.520 63.869 62.300 0.082 0.000 1.048 313 V CB -0.581 31.294 31.823 0.087 0.000 0.666 313 V HN 0.353 nan 8.190 nan 0.000 0.456 314 L N -0.807 120.462 121.223 0.076 0.000 2.017 314 L HA -0.201 4.140 4.340 0.001 0.000 0.208 314 L C 2.634 179.569 176.870 0.108 0.000 1.073 314 L CA 1.937 56.821 54.840 0.073 0.000 0.745 314 L CB -0.810 41.282 42.059 0.054 0.000 0.894 314 L HN 0.432 nan 8.230 nan 0.000 0.432 315 H N 0.322 119.411 119.070 0.032 0.000 2.289 315 H HA -0.218 4.339 4.556 0.001 0.000 0.294 315 H C 2.020 177.382 175.328 0.057 0.000 1.095 315 H CA 2.093 58.168 56.048 0.045 0.000 1.256 315 H CB 0.276 30.077 29.762 0.064 0.000 1.359 315 H HN 0.373 nan 8.280 nan 0.000 0.487 316 N N 0.416 119.125 118.700 0.015 0.000 2.120 316 N HA -0.103 4.638 4.740 0.001 0.000 0.188 316 N C 1.996 177.513 175.510 0.010 0.000 1.024 316 N CA 1.143 54.178 53.050 -0.025 0.000 0.852 316 N CB -0.586 37.908 38.487 0.011 0.000 1.003 316 N HN 0.394 nan 8.380 nan 0.000 0.424 317 A N 0.895 123.740 122.820 0.041 0.000 2.019 317 A HA -0.156 4.165 4.320 0.001 0.000 0.219 317 A C 2.147 179.783 177.584 0.087 0.000 1.164 317 A CA 1.192 53.281 52.037 0.086 0.000 0.644 317 A CB -0.402 18.645 19.000 0.079 0.000 0.805 317 A HN 0.282 nan 8.150 nan 0.000 0.449 318 Q N -0.026 119.787 119.800 0.022 0.000 2.096 318 Q HA -0.055 4.286 4.340 0.001 0.000 0.197 318 Q C 2.040 178.022 176.000 -0.030 0.000 0.964 318 Q CA 1.160 56.960 55.803 -0.006 0.000 0.838 318 Q CB -0.266 28.466 28.738 -0.011 0.000 0.906 318 Q HN 0.668 nan 8.270 nan 0.000 0.444 319 L N 0.179 121.345 121.223 -0.094 0.000 2.043 319 L HA -0.238 4.102 4.340 0.001 0.000 0.212 319 L C 2.574 179.470 176.870 0.043 0.000 1.075 319 L CA 1.751 56.551 54.840 -0.066 0.000 0.752 319 L CB -0.785 41.202 42.059 -0.121 0.000 0.891 319 L HN 0.281 nan 8.230 nan 0.000 0.432 320 Y N 1.039 121.309 120.300 -0.051 0.000 2.128 320 Y HA -0.268 4.282 4.550 0.001 0.000 0.284 320 Y C 2.604 178.496 175.900 -0.013 0.000 1.154 320 Y CA 1.728 59.814 58.100 -0.022 0.000 1.149 320 Y CB -0.174 38.279 38.460 -0.011 0.000 0.976 320 Y HN 0.197 nan 8.280 nan 0.000 0.505 321 E N -1.271 118.910 120.200 -0.033 0.000 2.072 321 E HA -0.155 4.196 4.350 0.001 0.000 0.190 321 E C 2.080 178.612 176.600 -0.114 0.000 0.982 321 E CA 1.575 57.904 56.400 -0.119 0.000 0.803 321 E CB -0.287 29.392 29.700 -0.035 0.000 0.755 321 E HN 0.432 nan 8.360 nan 0.000 0.453 322 T N 0.941 115.459 114.554 -0.060 0.000 2.699 322 T HA -0.224 4.127 4.350 0.001 0.000 0.268 322 T C 2.066 176.743 174.700 -0.038 0.000 1.036 322 T CA 1.739 63.820 62.100 -0.032 0.000 1.147 322 T CB -0.316 68.545 68.868 -0.011 0.000 0.862 322 T HN 0.136 nan 8.240 nan 0.000 0.446 323 S N 0.707 116.363 115.700 -0.074 0.000 2.356 323 S HA -0.035 4.436 4.470 0.001 0.000 0.223 323 S C 2.089 176.613 174.600 -0.127 0.000 1.032 323 S CA 0.960 59.111 58.200 -0.082 0.000 1.005 323 S CB -0.554 62.596 63.200 -0.085 0.000 0.867 323 S HN 0.472 nan 8.310 nan 0.000 0.449 324 L N 0.928 121.997 121.223 -0.257 0.000 2.043 324 L HA -0.127 4.213 4.340 0.001 0.000 0.212 324 L C 2.607 179.431 176.870 -0.077 0.000 1.075 324 L CA 1.365 56.078 54.840 -0.211 0.000 0.752 324 L CB -0.637 41.244 42.059 -0.298 0.000 0.891 324 L HN 0.362 nan 8.230 nan 0.000 0.432 325 L N -0.504 120.681 121.223 -0.063 0.000 2.083 325 L HA -0.212 4.128 4.340 0.001 0.000 0.209 325 L C 2.513 179.499 176.870 0.194 0.000 1.083 325 L CA 1.249 56.095 54.840 0.010 0.000 0.752 325 L CB -0.394 41.635 42.059 -0.050 0.000 0.899 325 L HN 0.312 nan 8.230 nan 0.000 0.433 326 E N -0.373 119.901 120.200 0.123 0.000 2.153 326 E HA -0.221 4.129 4.350 0.001 0.000 0.194 326 E C 1.856 178.531 176.600 0.125 0.000 0.988 326 E CA 0.925 57.409 56.400 0.140 0.000 0.811 326 E CB -0.075 29.676 29.700 0.086 0.000 0.746 326 E HN 0.450 nan 8.360 nan 0.000 0.466 327 N N 0.761 119.512 118.700 0.085 0.000 2.333 327 N HA -0.130 4.611 4.740 0.001 0.000 0.178 327 N C 1.768 177.339 175.510 0.101 0.000 1.018 327 N CA 0.531 53.621 53.050 0.067 0.000 0.882 327 N CB 0.180 38.682 38.487 0.025 0.000 0.984 327 N HN -0.007 nan 8.380 nan 0.000 0.434 328 K N 1.345 121.841 120.400 0.160 0.000 2.057 328 K HA -0.139 4.181 4.320 0.001 0.000 0.207 328 K C 2.205 178.991 176.600 0.310 0.000 1.049 328 K CA 0.952 57.384 56.287 0.242 0.000 0.931 328 K CB -0.024 32.638 32.500 0.270 0.000 0.714 328 K HN 0.030 nan 8.250 nan 0.000 0.440 329 R N 0.638 121.354 120.500 0.361 0.000 2.115 329 R HA -0.185 4.155 4.340 0.001 0.000 0.239 329 R C 1.965 178.273 176.300 0.015 0.000 1.133 329 R CA 2.240 58.376 56.100 0.059 0.000 0.935 329 R CB -0.268 30.067 30.300 0.059 0.000 0.853 329 R HN 0.284 nan 8.270 nan 0.000 0.433 330 N N 0.559 119.280 118.700 0.035 0.000 2.094 330 N HA -0.213 4.528 4.740 0.001 0.000 0.191 330 N C 1.749 177.238 175.510 -0.036 0.000 1.023 330 N CA 1.577 54.614 53.050 -0.022 0.000 0.857 330 N CB -0.289 38.188 38.487 -0.017 0.000 1.013 330 N HN 0.444 nan 8.380 nan 0.000 0.426 331 Q N 0.137 119.942 119.800 0.009 0.000 2.124 331 Q HA -0.055 4.285 4.340 0.001 0.000 0.202 331 Q C 2.099 178.095 176.000 -0.006 0.000 0.977 331 Q CA 0.945 56.753 55.803 0.009 0.000 0.850 331 Q CB 0.009 28.775 28.738 0.045 0.000 0.901 331 Q HN 0.158 nan 8.270 nan 0.000 0.429 332 V N 1.009 120.919 119.914 -0.006 0.000 2.295 332 V HA -0.257 3.863 4.120 0.001 0.000 0.246 332 V C 2.143 178.185 176.094 -0.086 0.000 1.049 332 V CA 1.552 63.815 62.300 -0.062 0.000 1.024 332 V CB -0.465 31.277 31.823 -0.134 0.000 0.648 332 V HN 0.356 nan 8.190 nan 0.000 0.447 333 L N -0.883 120.292 121.223 -0.080 0.000 2.046 333 L HA -0.181 4.160 4.340 0.001 0.000 0.208 333 L C 2.409 179.226 176.870 -0.090 0.000 1.077 333 L CA 1.427 56.242 54.840 -0.041 0.000 0.747 333 L CB -0.588 41.445 42.059 -0.043 0.000 0.896 333 L HN 0.292 nan 8.230 nan 0.000 0.432 334 L N -0.505 120.641 121.223 -0.128 0.000 2.083 334 L HA -0.222 4.118 4.340 0.001 0.000 0.209 334 L C 2.259 179.075 176.870 -0.091 0.000 1.083 334 L CA 1.085 55.829 54.840 -0.160 0.000 0.752 334 L CB -0.501 41.489 42.059 -0.116 0.000 0.899 334 L HN 0.245 nan 8.230 nan 0.000 0.433 335 D N -0.184 120.194 120.400 -0.037 0.000 2.117 335 D HA -0.118 4.522 4.640 0.001 0.000 0.198 335 D C 2.363 178.675 176.300 0.019 0.000 0.982 335 D CA 1.085 55.093 54.000 0.012 0.000 0.828 335 D CB 0.012 40.789 40.800 -0.039 0.000 0.967 335 D HN 0.235 nan 8.370 nan 0.000 0.464 336 L N 0.406 121.650 121.223 0.035 0.000 2.141 336 L HA -0.078 4.262 4.340 0.001 0.000 0.209 336 L C 2.535 179.510 176.870 0.176 0.000 1.094 336 L CA 0.832 55.804 54.840 0.219 0.000 0.763 336 L CB -0.550 41.763 42.059 0.424 0.000 0.908 336 L HN -0.037 nan 8.230 nan 0.000 0.437 337 A N 0.987 123.777 122.820 -0.050 0.000 1.865 337 A HA -0.242 4.078 4.320 0.001 0.000 0.217 337 A C 2.536 180.161 177.584 0.068 0.000 1.191 337 A CA 2.380 54.314 52.037 -0.171 0.000 0.623 337 A CB -0.757 17.930 19.000 -0.522 0.000 0.826 337 A HN 0.526 nan 8.150 nan 0.000 0.444 338 S N -0.114 115.612 115.700 0.042 0.000 2.399 338 S HA -0.040 4.431 4.470 0.001 0.000 0.231 338 S C 1.764 176.425 174.600 0.101 0.000 1.022 338 S CA 1.045 59.294 58.200 0.081 0.000 0.983 338 S CB -0.590 62.657 63.200 0.079 0.000 0.803 338 S HN 0.419 nan 8.310 nan 0.000 0.480 339 L N 1.511 122.798 121.223 0.107 0.000 1.882 339 L HA -0.061 4.280 4.340 0.001 0.000 0.222 339 L C 2.444 179.300 176.870 -0.023 0.000 1.095 339 L CA 1.655 56.542 54.840 0.078 0.000 0.794 339 L CB -0.895 41.213 42.059 0.082 0.000 0.886 339 L HN 0.274 nan 8.230 nan 0.000 0.429 340 I N -0.419 120.082 120.570 -0.116 0.000 2.404 340 I HA -0.459 3.711 4.170 0.001 0.000 0.236 340 I C 2.264 178.154 176.117 -0.380 0.000 0.953 340 I CA 2.070 63.163 61.300 -0.345 0.000 1.253 340 I CB -0.557 37.049 38.000 -0.656 0.000 0.960 340 I HN 0.270 nan 8.210 nan 0.000 0.402 341 F N 0.450 120.352 119.950 -0.081 0.000 2.780 341 F HA -0.053 4.475 4.527 0.001 0.000 0.299 341 F C 2.189 177.952 175.800 -0.062 0.000 1.146 341 F CA 0.909 58.864 58.000 -0.074 0.000 1.428 341 F CB -0.504 38.444 39.000 -0.087 0.000 1.115 341 F HN 0.152 nan 8.300 nan 0.000 0.583 342 E N 1.270 121.505 120.200 0.059 0.000 2.049 342 E HA -0.212 4.138 4.350 0.001 0.000 0.198 342 E C 0.007 176.607 176.600 0.001 0.000 1.007 342 E CA 1.506 57.923 56.400 0.028 0.000 0.809 342 E CB 0.007 29.715 29.700 0.013 0.000 0.749 342 E HN 0.387 nan 8.360 nan 0.000 0.450 343 E N -0.575 119.608 120.200 -0.028 0.000 2.265 343 E HA 0.243 4.594 4.350 0.001 0.000 0.262 343 E C -1.182 175.369 176.600 -0.082 0.000 0.889 343 E CA -0.196 56.169 56.400 -0.058 0.000 0.789 343 E CB 1.761 31.428 29.700 -0.055 0.000 1.221 343 E HN 0.120 nan 8.360 nan 0.000 0.414 344 Q N 2.200 121.934 119.800 -0.110 0.000 2.217 344 Q HA 0.095 4.436 4.340 0.001 0.000 0.340 344 Q C -0.212 175.669 176.000 -0.199 0.000 0.893 344 Q CA 0.083 55.823 55.803 -0.104 0.000 1.142 344 Q CB 0.794 29.517 28.738 -0.026 0.000 1.288 344 Q HN 0.438 nan 8.270 nan 0.000 0.426 345 Q N -0.456 119.177 119.800 -0.278 0.000 2.189 345 Q HA 0.165 4.506 4.340 0.001 0.000 0.223 345 Q C 0.002 175.956 176.000 -0.076 0.000 0.828 345 Q CA -0.108 55.367 55.803 -0.547 0.000 0.967 345 Q CB 1.387 29.644 28.738 -0.803 0.000 1.139 345 Q HN 0.137 nan 8.270 nan 0.000 0.497 346 S N -0.968 114.726 115.700 -0.011 0.000 2.570 346 S HA 0.293 4.764 4.470 0.001 0.000 0.286 346 S C -0.069 174.555 174.600 0.041 0.000 1.143 346 S CA -0.751 57.488 58.200 0.065 0.000 0.921 346 S CB 0.558 63.803 63.200 0.073 0.000 1.108 346 S HN 0.177 nan 8.310 nan 0.000 0.456 347 L N 2.084 123.344 121.223 0.062 0.000 2.079 347 L HA -0.066 4.274 4.340 0.001 0.000 0.210 347 L C 2.708 179.616 176.870 0.065 0.000 1.081 347 L CA 1.365 56.234 54.840 0.048 0.000 0.752 347 L CB -0.381 41.721 42.059 0.071 0.000 0.896 347 L HN 0.767 nan 8.230 nan 0.000 0.433 348 E N -0.160 120.107 120.200 0.111 0.000 2.051 348 E HA -0.169 4.182 4.350 0.001 0.000 0.192 348 E C 2.273 178.966 176.600 0.155 0.000 0.991 348 E CA 1.247 57.762 56.400 0.192 0.000 0.799 348 E CB -0.249 29.545 29.700 0.157 0.000 0.748 348 E HN 0.289 nan 8.360 nan 0.000 0.449 349 V N 2.151 122.110 119.914 0.074 0.000 2.215 349 V HA -0.294 3.827 4.120 0.001 0.000 0.249 349 V C 2.546 178.615 176.094 -0.040 0.000 1.054 349 V CA 2.076 64.391 62.300 0.025 0.000 1.012 349 V CB -0.590 31.235 31.823 0.003 0.000 0.639 349 V HN 0.258 nan 8.190 nan 0.000 0.448 350 I N -0.710 119.821 120.570 -0.065 0.000 2.208 350 I HA -0.256 3.915 4.170 0.001 0.000 0.245 350 I C 2.276 178.278 176.117 -0.191 0.000 1.097 350 I CA 1.656 62.884 61.300 -0.120 0.000 1.363 350 I CB -0.038 37.887 38.000 -0.124 0.000 1.051 350 I HN 0.280 nan 8.210 nan 0.000 0.413 351 L N 0.563 121.647 121.223 -0.232 0.000 2.131 351 L HA -0.247 4.093 4.340 0.001 0.000 0.210 351 L C 2.599 179.017 176.870 -0.753 0.000 1.092 351 L CA 1.136 55.719 54.840 -0.427 0.000 0.759 351 L CB -0.687 41.138 42.059 -0.390 0.000 0.903 351 L HN 0.282 nan 8.230 nan 0.000 0.435 352 K N 0.961 120.965 120.400 -0.660 0.000 2.025 352 K HA -0.193 4.128 4.320 0.001 0.000 0.207 352 K C 2.039 178.487 176.600 -0.252 0.000 1.049 352 K CA 1.352 57.324 56.287 -0.525 0.000 0.933 352 K CB 0.093 32.562 32.500 -0.053 0.000 0.714 352 K HN 0.208 nan 8.250 nan 0.000 0.438 353 K N 0.695 120.998 120.400 -0.162 0.000 2.001 353 K HA -0.154 4.167 4.320 0.001 0.000 0.214 353 K C 2.255 178.815 176.600 -0.067 0.000 1.050 353 K CA 2.040 58.275 56.287 -0.086 0.000 0.934 353 K CB -0.314 32.146 32.500 -0.067 0.000 0.718 353 K HN 0.098 nan 8.250 nan 0.000 0.443 354 I N 1.027 121.541 120.570 -0.094 0.000 2.087 354 I HA -0.394 3.776 4.170 0.001 0.000 0.240 354 I C 2.474 178.561 176.117 -0.049 0.000 1.054 354 I CA 1.710 63.002 61.300 -0.012 0.000 1.311 354 I CB -0.475 37.464 38.000 -0.102 0.000 1.024 354 I HN 0.256 nan 8.210 nan 0.000 0.402 355 A N 0.444 123.143 122.820 -0.201 0.000 1.873 355 A HA -0.277 4.044 4.320 0.001 0.000 0.218 355 A C 2.522 180.052 177.584 -0.090 0.000 1.193 355 A CA 2.474 54.400 52.037 -0.185 0.000 0.629 355 A CB -1.237 17.564 19.000 -0.332 0.000 0.826 355 A HN 0.495 nan 8.150 nan 0.000 0.447 356 A N -0.824 121.947 122.820 -0.082 0.000 1.865 356 A HA -0.142 4.178 4.320 0.001 0.000 0.217 356 A C 2.366 179.933 177.584 -0.028 0.000 1.191 356 A CA 2.686 54.702 52.037 -0.035 0.000 0.623 356 A CB -1.533 17.453 19.000 -0.023 0.000 0.826 356 A HN 0.540 nan 8.150 nan 0.000 0.444 357 T N 0.325 114.863 114.554 -0.026 0.000 2.674 357 T HA -0.119 4.232 4.350 0.001 0.000 0.265 357 T C 1.864 176.536 174.700 -0.047 0.000 1.039 357 T CA 1.515 63.590 62.100 -0.042 0.000 1.150 357 T CB -0.486 68.348 68.868 -0.057 0.000 0.864 357 T HN 0.385 nan 8.240 nan 0.000 0.427 358 I N 0.493 121.043 120.570 -0.034 0.000 2.226 358 I HA -0.132 4.039 4.170 0.001 0.000 0.245 358 I C 2.386 178.498 176.117 -0.008 0.000 1.100 358 I CA 1.278 62.566 61.300 -0.020 0.000 1.374 358 I CB -0.429 37.587 38.000 0.026 0.000 1.057 358 I HN 0.170 nan 8.210 nan 0.000 0.413 359 I N 0.585 121.144 120.570 -0.020 0.000 2.248 359 I HA -0.339 3.832 4.170 0.001 0.000 0.248 359 I C 2.540 178.637 176.117 -0.034 0.000 1.107 359 I CA 1.758 63.044 61.300 -0.023 0.000 1.373 359 I CB -0.166 37.817 38.000 -0.028 0.000 1.055 359 I HN 0.223 nan 8.210 nan 0.000 0.418 360 S N -0.126 115.555 115.700 -0.033 0.000 2.377 360 S HA -0.105 4.366 4.470 0.001 0.000 0.223 360 S C 1.845 176.399 174.600 -0.076 0.000 1.030 360 S CA 0.750 58.923 58.200 -0.046 0.000 0.970 360 S CB -0.615 62.566 63.200 -0.031 0.000 0.830 360 S HN 0.419 nan 8.310 nan 0.000 0.473 361 F N 2.025 121.853 119.950 -0.203 0.000 2.187 361 F HA 0.177 4.704 4.527 0.001 0.000 0.295 361 F C 2.121 177.748 175.800 -0.288 0.000 1.091 361 F CA 1.057 58.880 58.000 -0.293 0.000 1.308 361 F CB -0.148 38.561 39.000 -0.485 0.000 1.030 361 F HN 0.026 nan 8.300 nan 0.000 0.487 362 M N -0.559 118.982 119.600 -0.098 0.000 2.476 362 M HA 0.006 4.487 4.480 0.001 0.000 0.262 362 M C 0.275 176.514 176.300 -0.102 0.000 1.111 362 M CA 0.856 56.114 55.300 -0.071 0.000 1.127 362 M CB -0.633 32.007 32.600 0.066 0.000 1.376 362 M HN 0.258 nan 8.290 nan 0.000 0.465 363 Q N 0.519 120.251 119.800 -0.113 0.000 2.493 363 Q HA -0.106 4.235 4.340 0.001 0.000 0.278 363 Q C -0.306 175.648 176.000 -0.077 0.000 1.198 363 Q CA 0.261 55.995 55.803 -0.115 0.000 0.880 363 Q CB -2.478 26.163 28.738 -0.160 0.000 1.260 363 Q HN 0.495 nan 8.270 nan 0.000 0.470 364 V N -3.925 115.974 119.914 -0.024 0.000 3.211 364 V HA 0.300 4.420 4.120 0.001 0.000 0.319 364 V C 1.230 177.320 176.094 -0.007 0.000 1.096 364 V CA -0.498 61.808 62.300 0.011 0.000 1.029 364 V CB 1.550 33.444 31.823 0.119 0.000 1.137 364 V HN 0.223 nan 8.190 nan 0.000 0.453 365 Q N 0.030 119.832 119.800 0.004 0.000 2.165 365 Q HA 0.231 4.571 4.340 0.001 0.000 0.197 365 Q C -0.148 175.843 176.000 -0.015 0.000 0.952 365 Q CA 0.937 56.737 55.803 -0.005 0.000 0.848 365 Q CB 0.336 29.078 28.738 0.005 0.000 0.931 365 Q HN 0.759 nan 8.270 nan 0.000 0.470 366 K N -0.570 119.813 120.400 -0.028 0.000 2.477 366 K HA 0.474 4.794 4.320 0.001 0.000 0.255 366 K C -1.535 174.982 176.600 -0.139 0.000 0.952 366 K CA -0.632 55.587 56.287 -0.115 0.000 0.826 366 K CB 2.654 35.068 32.500 -0.143 0.000 1.331 366 K HN -0.016 nan 8.250 nan 0.000 0.437 367 C N 1.304 120.473 119.300 -0.220 0.000 2.455 367 C HA 0.725 5.185 4.460 0.001 0.000 0.320 367 C C -0.923 173.891 174.990 -0.293 0.000 1.226 367 C CA -0.030 58.867 59.018 -0.201 0.000 1.569 367 C CB 0.639 28.300 27.740 -0.131 0.000 2.200 367 C HN 0.843 nan 8.230 nan 0.000 0.491 368 T N 6.112 120.485 114.554 -0.300 0.000 2.879 368 T HA 0.569 4.920 4.350 0.001 0.000 0.290 368 T C -0.695 173.599 174.700 -0.676 0.000 0.993 368 T CA -0.217 61.634 62.100 -0.415 0.000 0.975 368 T CB 1.000 69.633 68.868 -0.392 0.000 0.981 368 T HN 0.596 nan 8.240 nan 0.000 0.439 369 I N 2.899 123.142 120.570 -0.545 0.000 2.377 369 I HA 0.530 4.701 4.170 0.001 0.000 0.293 369 I C -0.818 174.970 176.117 -0.547 0.000 0.987 369 I CA -0.894 60.104 61.300 -0.504 0.000 1.185 369 I CB 1.104 38.958 38.000 -0.244 0.000 1.341 369 I HN 0.581 nan 8.210 nan 0.000 0.455 370 F N 6.088 125.896 119.950 -0.237 0.000 2.507 370 F HA 0.562 5.090 4.527 0.001 0.000 0.325 370 F C -0.377 175.239 175.800 -0.307 0.000 1.116 370 F CA -0.991 56.715 58.000 -0.490 0.000 0.930 370 F CB 1.614 39.963 39.000 -1.085 0.000 1.146 370 F HN 0.148 nan 8.300 nan 0.000 0.447 371 I N 3.602 124.168 120.570 -0.007 0.000 2.330 371 I HA 0.256 4.426 4.170 0.001 0.000 0.289 371 I C 0.034 176.292 176.117 0.234 0.000 1.001 371 I CA -0.567 60.793 61.300 0.100 0.000 1.193 371 I CB 1.171 39.223 38.000 0.087 0.000 1.345 371 I HN 0.293 nan 8.210 nan 0.000 0.461 372 V N 4.606 124.692 119.914 0.287 0.000 3.032 372 V HA -0.092 4.029 4.120 0.001 0.000 0.307 372 V C 0.538 176.754 176.094 0.203 0.000 1.097 372 V CA 0.140 62.632 62.300 0.319 0.000 1.191 372 V CB 0.663 32.611 31.823 0.208 0.000 0.964 372 V HN 0.743 nan 8.190 nan 0.000 0.494 373 D N 2.847 123.346 120.400 0.164 0.000 2.417 373 D HA 0.003 4.644 4.640 0.001 0.000 0.250 373 D C 1.247 177.592 176.300 0.076 0.000 1.166 373 D CA 0.249 54.314 54.000 0.108 0.000 0.881 373 D CB 0.834 41.678 40.800 0.073 0.000 1.164 373 D HN 0.587 nan 8.370 nan 0.000 0.467 374 E N 2.524 122.765 120.200 0.069 0.000 2.130 374 E HA -0.201 4.150 4.350 0.001 0.000 0.196 374 E C 0.440 177.063 176.600 0.038 0.000 0.998 374 E CA 1.233 57.664 56.400 0.052 0.000 0.806 374 E CB 0.265 29.994 29.700 0.047 0.000 0.738 374 E HN 0.599 nan 8.360 nan 0.000 0.459 375 D N -1.321 119.100 120.400 0.034 0.000 2.469 375 D HA 0.026 4.666 4.640 0.001 0.000 0.240 375 D C 1.532 177.841 176.300 0.015 0.000 1.087 375 D CA -0.032 53.981 54.000 0.022 0.000 0.876 375 D CB 0.047 40.860 40.800 0.021 0.000 1.160 375 D HN 0.090 nan 8.370 nan 0.000 0.497 376 C N -0.294 119.016 119.300 0.016 0.000 6.530 376 C HA 0.272 4.733 4.460 0.001 0.000 0.278 376 C C 1.551 176.543 174.990 0.002 0.000 1.366 376 C CA 1.267 60.288 59.018 0.005 0.000 1.855 376 C CB 0.072 27.812 27.740 -0.001 0.000 1.986 376 C HN 0.301 nan 8.230 nan 0.000 0.445 377 S N -1.064 114.636 115.700 0.000 0.000 4.553 377 S HA -0.017 4.454 4.470 0.001 0.000 0.069 377 S C -0.519 174.066 174.600 -0.025 0.000 0.928 377 S CA 0.541 58.739 58.200 -0.003 0.000 0.900 377 S CB -1.416 61.781 63.200 -0.005 0.000 0.474 377 S HN 0.795 nan 8.310 nan 0.000 0.798 378 D N 0.553 120.926 120.400 -0.045 0.000 2.583 378 D HA 0.308 4.948 4.640 0.001 0.000 0.282 378 D C -0.131 176.075 176.300 -0.156 0.000 1.485 378 D CA 0.226 54.170 54.000 -0.094 0.000 0.834 378 D CB 1.293 42.046 40.800 -0.077 0.000 1.258 378 D HN 0.241 nan 8.370 nan 0.000 0.470 379 S N -0.889 114.739 115.700 -0.120 0.000 2.841 379 S HA 0.669 5.139 4.470 0.001 0.000 0.318 379 S C -1.292 173.272 174.600 -0.059 0.000 1.127 379 S CA -0.438 57.687 58.200 -0.125 0.000 0.883 379 S CB 1.164 64.355 63.200 -0.015 0.000 1.271 379 S HN 0.027 nan 8.310 nan 0.000 0.567 380 F N 2.000 121.978 119.950 0.048 0.000 2.686 380 F HA 0.199 4.727 4.527 0.001 0.000 0.365 380 F C 1.528 177.379 175.800 0.084 0.000 1.196 380 F CA -0.668 57.374 58.000 0.069 0.000 1.198 380 F CB 1.211 40.248 39.000 0.062 0.000 1.454 380 F HN 0.726 nan 8.300 nan 0.000 0.539 381 S N 0.055 115.917 115.700 0.269 0.000 2.465 381 S HA -0.088 4.383 4.470 0.001 0.000 0.241 381 S C 0.672 175.365 174.600 0.155 0.000 1.000 381 S CA 0.824 59.126 58.200 0.170 0.000 0.964 381 S CB 0.142 63.419 63.200 0.128 0.000 0.763 381 S HN 0.428 nan 8.310 nan 0.000 0.512 382 S N -1.683 114.116 115.700 0.166 0.000 2.587 382 S HA 0.666 5.137 4.470 0.001 0.000 0.269 382 S C -1.903 172.768 174.600 0.118 0.000 1.154 382 S CA -0.467 57.812 58.200 0.131 0.000 0.824 382 S CB 1.744 65.013 63.200 0.115 0.000 1.118 382 S HN 0.383 nan 8.310 nan 0.000 0.462 383 V N 2.768 122.760 119.914 0.131 0.000 2.924 383 V HA 0.624 4.745 4.120 0.001 0.000 0.300 383 V C -1.532 174.663 176.094 0.167 0.000 1.227 383 V CA -0.548 61.849 62.300 0.161 0.000 0.954 383 V CB 1.958 33.880 31.823 0.164 0.000 1.055 383 V HN 0.872 nan 8.190 nan 0.000 0.429 384 F N 3.877 123.830 119.950 0.004 0.000 2.603 384 F HA 0.763 5.291 4.527 0.001 0.000 0.317 384 F C -0.700 175.115 175.800 0.025 0.000 1.066 384 F CA -0.305 57.699 58.000 0.006 0.000 0.941 384 F CB 2.026 41.004 39.000 -0.037 0.000 1.291 384 F HN 0.601 nan 8.300 nan 0.000 0.472 385 H N 5.453 124.681 119.070 0.263 0.000 3.137 385 H HA 0.360 4.917 4.556 0.001 0.000 0.336 385 H C -1.909 173.528 175.328 0.183 0.000 1.055 385 H CA -0.598 55.537 56.048 0.146 0.000 1.349 385 H CB 2.054 31.831 29.762 0.024 0.000 1.939 385 H HN 0.822 nan 8.280 nan 0.000 0.487 386 M N 4.050 123.629 119.600 -0.035 0.000 2.263 386 M HA 0.294 4.774 4.480 0.001 0.000 0.295 386 M C -1.174 175.071 176.300 -0.093 0.000 1.028 386 M CA -0.630 54.694 55.300 0.040 0.000 0.921 386 M CB 1.998 34.669 32.600 0.119 0.000 1.601 386 M HN 0.542 nan 8.290 nan 0.000 0.440 387 E N 1.869 122.077 120.200 0.013 0.000 2.319 387 E HA 0.222 4.573 4.350 0.001 0.000 0.268 387 E C -0.261 176.346 176.600 0.012 0.000 1.050 387 E CA -0.060 56.348 56.400 0.015 0.000 0.878 387 E CB 1.017 30.758 29.700 0.068 0.000 1.066 387 E HN 0.733 nan 8.360 nan 0.000 0.406 388 C N 2.189 121.491 119.300 0.003 0.000 3.305 388 C HA 0.403 4.863 4.460 0.001 0.000 0.566 388 C C 0.553 175.544 174.990 0.003 0.000 1.178 388 C CA -0.201 58.815 59.018 -0.004 0.000 1.317 388 C CB -1.705 26.026 27.740 -0.014 0.000 1.634 388 C HN 0.765 nan 8.230 nan 0.000 0.643 389 E N -0.242 119.966 120.200 0.013 0.000 3.151 389 E HA 0.237 4.587 4.350 0.001 0.000 0.246 389 E C 0.537 177.149 176.600 0.021 0.000 1.150 389 E CA 0.107 56.515 56.400 0.013 0.000 1.806 389 E CB 0.451 30.160 29.700 0.015 0.000 2.295 389 E HN 0.671 nan 8.360 nan 0.000 1.000 390 E N -0.925 119.294 120.200 0.031 0.000 2.231 390 E HA 0.475 4.826 4.350 0.001 0.000 0.117 390 E C -1.578 175.057 176.600 0.058 0.000 1.448 390 E CA -0.578 55.847 56.400 0.041 0.000 0.904 390 E CB 1.009 30.729 29.700 0.033 0.000 2.047 390 E HN -0.115 nan 8.360 nan 0.000 0.573 391 L N 1.563 122.820 121.223 0.056 0.000 2.319 391 L HA 0.535 4.876 4.340 0.001 0.000 0.281 391 L C -1.206 175.686 176.870 0.036 0.000 1.005 391 L CA 0.017 54.898 54.840 0.067 0.000 0.828 391 L CB 1.674 43.775 42.059 0.069 0.000 1.227 391 L HN 0.360 nan 8.230 nan 0.000 0.415 392 E N 4.649 124.862 120.200 0.021 0.000 2.361 392 E HA 0.339 4.690 4.350 0.001 0.000 0.270 392 E C -1.432 175.093 176.600 -0.126 0.000 0.911 392 E CA -0.633 55.749 56.400 -0.030 0.000 0.818 392 E CB 1.114 30.813 29.700 -0.002 0.000 1.332 392 E HN 0.459 nan 8.360 nan 0.000 0.402 393 K N 1.725 121.980 120.400 -0.243 0.000 2.378 393 K HA 0.852 5.173 4.320 0.001 0.000 0.244 393 K C -0.814 175.558 176.600 -0.381 0.000 1.039 393 K CA -0.378 55.560 56.287 -0.581 0.000 0.863 393 K CB 1.984 33.874 32.500 -1.018 0.000 1.326 393 K HN 0.668 nan 8.250 nan 0.000 0.460 410 M N -2.335 117.231 119.600 -0.056 0.000 2.516 410 M HA 0.201 4.682 4.480 0.001 0.000 0.259 410 M C 0.932 177.213 176.300 -0.032 0.000 1.146 410 M CA 1.123 56.354 55.300 -0.115 0.000 1.122 410 M CB -0.389 32.052 32.600 -0.264 0.000 1.341 410 M HN 0.134 nan 8.290 nan 0.000 0.478 411 Y N 1.741 122.148 120.300 0.179 0.000 2.206 411 Y HA 0.096 4.647 4.550 0.001 0.000 0.292 411 Y C 2.981 179.037 175.900 0.260 0.000 1.123 411 Y CA 1.009 59.226 58.100 0.194 0.000 1.142 411 Y CB -0.663 37.905 38.460 0.180 0.000 1.006 411 Y HN 0.289 nan 8.280 nan 0.000 0.518 412 A N 0.727 123.842 122.820 0.492 0.000 1.906 412 A HA -0.419 3.902 4.320 0.001 0.000 0.222 412 A C 2.073 179.894 177.584 0.395 0.000 1.282 412 A CA 2.656 54.994 52.037 0.502 0.000 0.675 412 A CB -1.201 18.085 19.000 0.476 0.000 0.838 412 A HN 0.582 nan 8.150 nan 0.000 0.469 413 Q N -2.268 117.698 119.800 0.276 0.000 2.047 413 Q HA -0.307 4.034 4.340 0.001 0.000 0.211 413 Q C 2.081 178.176 176.000 0.158 0.000 1.005 413 Q CA 2.407 58.277 55.803 0.111 0.000 0.866 413 Q CB -0.524 28.244 28.738 0.050 0.000 0.938 413 Q HN 0.832 nan 8.270 nan 0.000 0.414 414 Y N 0.996 121.348 120.300 0.088 0.000 2.081 414 Y HA -0.306 4.245 4.550 0.001 0.000 0.280 414 Y C 2.238 178.191 175.900 0.089 0.000 1.163 414 Y CA 1.707 59.857 58.100 0.083 0.000 1.135 414 Y CB -0.405 38.122 38.460 0.111 0.000 0.970 414 Y HN -0.101 nan 8.280 nan 0.000 0.498 415 V N 0.906 120.979 119.914 0.265 0.000 2.255 415 V HA -0.354 3.766 4.120 0.001 0.000 0.247 415 V C 2.448 178.579 176.094 0.062 0.000 1.051 415 V CA 2.336 64.728 62.300 0.154 0.000 1.018 415 V CB -0.936 31.012 31.823 0.208 0.000 0.641 415 V HN 0.315 nan 8.190 nan 0.000 0.445 416 K N 1.290 121.758 120.400 0.113 0.000 2.034 416 K HA -0.240 4.080 4.320 0.001 0.000 0.214 416 K C 1.817 178.409 176.600 -0.013 0.000 1.051 416 K CA 2.160 58.490 56.287 0.073 0.000 0.931 416 K CB -1.186 31.371 32.500 0.095 0.000 0.715 416 K HN 0.541 nan 8.250 nan 0.000 0.446 417 N N -0.376 118.290 118.700 -0.058 0.000 2.043 417 N HA -0.136 4.605 4.740 0.001 0.000 0.193 417 N C 1.572 176.990 175.510 -0.154 0.000 1.037 417 N CA 2.502 55.485 53.050 -0.111 0.000 0.851 417 N CB -0.305 38.100 38.487 -0.138 0.000 1.027 417 N HN 0.539 nan 8.380 nan 0.000 0.422 418 T N 0.005 114.412 114.554 -0.244 0.000 2.857 418 T HA 0.021 4.371 4.350 0.001 0.000 0.266 418 T C 1.054 175.685 174.700 -0.116 0.000 1.048 418 T CA 0.437 62.387 62.100 -0.250 0.000 1.139 418 T CB -0.009 68.625 68.868 -0.391 0.000 0.874 418 T HN 0.284 nan 8.240 nan 0.000 0.455 419 M N 1.186 120.745 119.600 -0.069 0.000 2.450 419 M HA -0.121 4.360 4.480 0.001 0.000 0.192 419 M C -1.129 175.158 176.300 -0.021 0.000 0.753 419 M CA 0.460 55.742 55.300 -0.029 0.000 0.532 419 M CB -1.185 31.396 32.600 -0.031 0.000 1.263 419 M HN 0.338 nan 8.290 nan 0.000 0.885 420 E N -0.646 119.552 120.200 -0.003 0.000 2.431 420 E HA 0.402 4.753 4.350 0.001 0.000 0.287 420 E C -2.661 173.966 176.600 0.044 0.000 1.032 420 E CA -1.155 55.252 56.400 0.011 0.000 0.839 420 E CB 1.707 31.410 29.700 0.005 0.000 1.218 420 E HN -0.045 nan 8.360 nan 0.000 0.424 421 P HA 0.214 nan 4.420 nan 0.000 0.272 421 P C -0.468 176.870 177.300 0.064 0.000 1.230 421 P CA -0.569 62.551 63.100 0.033 0.000 0.788 421 P CB 0.740 32.444 31.700 0.005 0.000 0.949 422 L N 2.734 123.984 121.223 0.046 0.000 2.372 422 L HA 0.433 4.774 4.340 0.001 0.000 0.273 422 L C -0.575 176.280 176.870 -0.025 0.000 0.989 422 L CA -0.407 54.467 54.840 0.056 0.000 0.841 422 L CB 0.674 42.801 42.059 0.112 0.000 1.225 422 L HN 0.244 nan 8.230 nan 0.000 0.414 423 N N 5.525 124.225 118.700 -0.000 0.000 2.511 423 N HA 0.433 5.173 4.740 0.001 0.000 0.249 423 N C -1.245 174.284 175.510 0.031 0.000 0.971 423 N CA -0.295 52.758 53.050 0.005 0.000 0.938 423 N CB 0.809 39.327 38.487 0.051 0.000 1.131 423 N HN 0.485 nan 8.380 nan 0.000 0.505 424 I N 5.369 125.952 120.570 0.021 0.000 2.330 424 I HA 0.348 4.519 4.170 0.001 0.000 0.289 424 I C -1.456 174.698 176.117 0.062 0.000 1.001 424 I CA -2.024 59.291 61.300 0.025 0.000 1.193 424 I CB 1.814 39.808 38.000 -0.010 0.000 1.345 424 I HN 0.309 nan 8.210 nan 0.000 0.461 425 P HA -0.156 nan 4.420 nan 0.000 0.210 425 P C 0.029 177.343 177.300 0.024 0.000 1.185 425 P CA 1.409 64.534 63.100 0.041 0.000 0.924 425 P CB 0.207 31.918 31.700 0.019 0.000 0.786 426 D N -1.364 119.042 120.400 0.011 0.000 2.381 426 D HA 0.102 4.743 4.640 0.001 0.000 0.235 426 D C 1.298 177.603 176.300 0.008 0.000 1.068 426 D CA -0.471 53.533 54.000 0.006 0.000 0.832 426 D CB 1.653 42.452 40.800 -0.002 0.000 1.101 426 D HN -0.316 nan 8.370 nan 0.000 0.515 427 V N 3.153 123.075 119.914 0.015 0.000 2.218 427 V HA -0.289 3.832 4.120 0.001 0.000 0.251 427 V C 1.674 177.788 176.094 0.034 0.000 1.057 427 V CA 2.405 64.728 62.300 0.038 0.000 1.022 427 V CB -0.629 31.236 31.823 0.070 0.000 0.645 427 V HN 0.790 nan 8.190 nan 0.000 0.451 428 S N 0.415 116.129 115.700 0.025 0.000 3.911 428 S HA 0.125 4.595 4.470 0.001 0.000 0.188 428 S C 0.220 174.804 174.600 -0.027 0.000 1.147 428 S CA 0.303 58.503 58.200 -0.000 0.000 0.961 428 S CB -0.474 62.729 63.200 0.006 0.000 1.582 428 S HN 0.639 nan 8.310 nan 0.000 0.458 429 K N 0.342 120.717 120.400 -0.043 0.000 3.409 429 K HA 0.207 4.528 4.320 0.001 0.000 0.141 429 K C -0.878 175.684 176.600 -0.064 0.000 0.943 429 K CA -0.047 56.207 56.287 -0.055 0.000 0.969 429 K CB 0.204 32.685 32.500 -0.032 0.000 0.637 429 K HN 0.465 nan 8.250 nan 0.000 0.386 430 D N -0.076 120.268 120.400 -0.094 0.000 3.816 430 D HA 0.252 4.893 4.640 0.001 0.000 0.272 430 D C -0.531 175.693 176.300 -0.127 0.000 1.509 430 D CA -0.282 53.669 54.000 -0.081 0.000 1.003 430 D CB 1.156 41.932 40.800 -0.041 0.000 1.333 430 D HN 0.052 nan 8.370 nan 0.000 0.648 431 K N 0.670 121.020 120.400 -0.083 0.000 2.592 431 K HA 0.316 4.636 4.320 0.001 0.000 0.203 431 K C 0.279 176.920 176.600 0.069 0.000 1.070 431 K CA -0.434 55.835 56.287 -0.030 0.000 1.062 431 K CB 1.363 33.854 32.500 -0.016 0.000 0.814 431 K HN 0.048 nan 8.250 nan 0.000 0.502 432 R N 0.607 121.143 120.500 0.060 0.000 2.606 432 R HA 0.488 4.829 4.340 0.001 0.000 0.249 432 R C -0.481 175.977 176.300 0.263 0.000 1.127 432 R CA -0.433 55.793 56.100 0.211 0.000 1.133 432 R CB 0.311 30.689 30.300 0.130 0.000 1.243 432 R HN 0.000 nan 8.270 nan 0.000 0.558 433 F N 0.911 120.853 119.950 -0.014 0.000 2.529 433 F HA 0.444 4.972 4.527 0.001 0.000 0.320 433 F C -1.466 174.341 175.800 0.012 0.000 1.118 433 F CA -1.685 56.316 58.000 0.001 0.000 0.915 433 F CB 1.769 40.764 39.000 -0.007 0.000 1.161 433 F HN 0.354 nan 8.300 nan 0.000 0.445 448 I N 3.552 124.165 120.570 0.071 0.000 3.683 448 I HA -0.061 4.109 4.170 0.001 0.000 0.302 448 I C 1.225 177.373 176.117 0.052 0.000 1.225 448 I CA 1.136 62.479 61.300 0.073 0.000 1.536 448 I CB -0.674 37.397 38.000 0.120 0.000 1.561 448 I HN 0.392 nan 8.210 nan 0.000 0.666 449 R N 3.323 123.843 120.500 0.033 0.000 2.140 449 R HA 0.186 4.526 4.340 0.001 0.000 0.200 449 R C 0.499 176.810 176.300 0.019 0.000 1.069 449 R CA 0.690 56.804 56.100 0.022 0.000 1.088 449 R CB 0.439 30.745 30.300 0.009 0.000 1.012 449 R HN 0.607 nan 8.270 nan 0.000 0.500 450 S N 0.549 116.272 115.700 0.038 0.000 2.473 450 S HA 0.547 5.017 4.470 0.001 0.000 0.307 450 S C -0.872 173.860 174.600 0.219 0.000 1.094 450 S CA -0.874 57.386 58.200 0.100 0.000 1.070 450 S CB 1.903 65.131 63.200 0.047 0.000 1.019 450 S HN 0.179 nan 8.310 nan 0.000 0.480 451 L N 3.425 124.745 121.223 0.161 0.000 2.410 451 L HA 0.832 5.172 4.340 0.001 0.000 0.270 451 L C -1.747 174.986 176.870 -0.228 0.000 0.983 451 L CA -0.790 54.018 54.840 -0.053 0.000 0.822 451 L CB 1.927 43.806 42.059 -0.299 0.000 1.285 451 L HN 0.859 nan 8.230 nan 0.000 0.409 452 L N 5.485 126.300 121.223 -0.680 0.000 2.385 452 L HA 0.736 5.077 4.340 0.001 0.000 0.273 452 L C -1.654 174.963 176.870 -0.422 0.000 0.990 452 L CA -0.110 54.299 54.840 -0.717 0.000 0.821 452 L CB 1.721 42.928 42.059 -1.420 0.000 1.279 452 L HN 0.778 nan 8.230 nan 0.000 0.412 453 C N 3.033 122.207 119.300 -0.211 0.000 2.516 453 C HA 0.795 5.255 4.460 0.001 0.000 0.338 453 C C -0.325 174.651 174.990 -0.023 0.000 1.132 453 C CA -0.127 58.842 59.018 -0.082 0.000 1.310 453 C CB 1.449 29.204 27.740 0.025 0.000 1.898 453 C HN 0.956 nan 8.230 nan 0.000 0.452 454 T N 7.183 121.724 114.554 -0.021 0.000 2.841 454 T HA 0.571 4.922 4.350 0.001 0.000 0.283 454 T C -2.796 171.912 174.700 0.014 0.000 1.000 454 T CA -0.665 61.429 62.100 -0.011 0.000 0.977 454 T CB 1.993 70.843 68.868 -0.030 0.000 0.979 454 T HN 0.537 nan 8.240 nan 0.000 0.446 455 P HA 0.347 nan 4.420 nan 0.000 0.287 455 P C -0.494 176.807 177.300 0.002 0.000 1.294 455 P CA -0.395 62.724 63.100 0.030 0.000 0.776 455 P CB 0.391 32.106 31.700 0.025 0.000 0.889 456 I N 4.034 124.609 120.570 0.007 0.000 2.311 456 I HA 0.117 4.287 4.170 0.001 0.000 0.297 456 I C 1.229 177.341 176.117 -0.007 0.000 1.131 456 I CA -0.245 61.046 61.300 -0.016 0.000 1.289 456 I CB -0.229 37.758 38.000 -0.022 0.000 1.446 456 I HN 0.159 nan 8.210 nan 0.000 0.524 457 K N 5.504 125.889 120.400 -0.024 0.000 2.273 457 K HA 0.267 4.587 4.320 0.001 0.000 0.240 457 K C 0.028 176.614 176.600 -0.023 0.000 1.056 457 K CA -0.513 55.762 56.287 -0.021 0.000 0.910 457 K CB 0.526 33.005 32.500 -0.034 0.000 1.196 457 K HN 0.660 nan 8.250 nan 0.000 0.509 458 N N -2.472 116.218 118.700 -0.017 0.000 2.741 458 N HA 0.251 4.991 4.740 0.001 0.000 0.310 458 N C 1.198 176.700 175.510 -0.014 0.000 1.295 458 N CA -0.715 52.331 53.050 -0.008 0.000 0.893 458 N CB 0.872 39.362 38.487 0.004 0.000 1.247 458 N HN 0.381 nan 8.380 nan 0.000 0.596 459 G N 0.622 109.421 108.800 -0.001 0.000 2.766 459 G HA2 -0.371 3.590 3.960 0.001 0.000 0.222 459 G HA3 -0.371 3.590 3.960 0.001 0.000 0.222 459 G C 1.117 176.007 174.900 -0.017 0.000 1.225 459 G CA 1.073 46.172 45.100 -0.002 0.000 0.784 459 G HN 0.571 nan 8.290 nan 0.000 0.631 460 K N 0.231 120.622 120.400 -0.015 0.000 2.400 460 K HA 0.070 4.391 4.320 0.001 0.000 0.194 460 K C 0.205 176.788 176.600 -0.029 0.000 1.033 460 K CA 0.201 56.477 56.287 -0.020 0.000 1.021 460 K CB 0.342 32.834 32.500 -0.013 0.000 0.808 460 K HN 0.302 nan 8.250 nan 0.000 0.505 461 K N 1.148 121.530 120.400 -0.030 0.000 4.672 461 K HA -0.138 4.183 4.320 0.001 0.000 0.423 461 K C -0.462 176.121 176.600 -0.030 0.000 1.135 461 K CA 0.226 56.490 56.287 -0.038 0.000 1.181 461 K CB -1.376 31.091 32.500 -0.054 0.000 1.617 461 K HN 0.233 nan 8.250 nan 0.000 0.416 462 N N 0.042 118.730 118.700 -0.021 0.000 2.640 462 N HA 0.102 4.842 4.740 0.001 0.000 0.340 462 N C -0.477 175.027 175.510 -0.010 0.000 1.155 462 N CA -0.012 53.028 53.050 -0.016 0.000 1.690 462 N CB 0.154 38.634 38.487 -0.012 0.000 0.741 462 N HN 0.166 nan 8.380 nan 0.000 1.523 463 K N 0.867 121.264 120.400 -0.004 0.000 2.159 463 K HA 0.238 4.559 4.320 0.001 0.000 0.242 463 K C -0.394 176.211 176.600 0.009 0.000 1.043 463 K CA 0.136 56.425 56.287 0.004 0.000 0.856 463 K CB 0.402 32.908 32.500 0.010 0.000 1.072 463 K HN 0.062 nan 8.250 nan 0.000 0.514 464 V N 3.169 123.097 119.914 0.023 0.000 2.320 464 V HA 0.057 4.178 4.120 0.001 0.000 0.257 464 V C 1.448 177.578 176.094 0.060 0.000 0.996 464 V CA -0.216 62.106 62.300 0.037 0.000 0.928 464 V CB -0.087 31.764 31.823 0.048 0.000 1.169 464 V HN 0.690 nan 8.190 nan 0.000 0.475 465 I N 1.813 122.410 120.570 0.045 0.000 2.317 465 I HA -0.325 3.846 4.170 0.001 0.000 0.244 465 I C 1.274 177.442 176.117 0.086 0.000 0.986 465 I CA 2.246 63.578 61.300 0.054 0.000 1.286 465 I CB -0.196 37.822 38.000 0.030 0.000 0.983 465 I HN 0.684 nan 8.210 nan 0.000 0.422 466 G N -1.403 107.452 108.800 0.092 0.000 2.430 466 G HA2 0.543 4.503 3.960 0.001 0.000 0.300 466 G HA3 0.543 4.503 3.960 0.001 0.000 0.300 466 G C -1.761 173.203 174.900 0.107 0.000 1.330 466 G CA -0.311 44.854 45.100 0.109 0.000 0.813 466 G HN -0.106 nan 8.290 nan 0.000 0.487 467 V N -1.179 118.788 119.914 0.088 0.000 3.120 467 V HA 0.654 4.775 4.120 0.001 0.000 0.303 467 V C -1.036 175.032 176.094 -0.044 0.000 1.238 467 V CA -0.662 61.694 62.300 0.094 0.000 1.008 467 V CB 1.957 33.942 31.823 0.269 0.000 1.064 467 V HN 1.240 nan 8.190 nan 0.000 0.434 468 C N 3.271 122.536 119.300 -0.057 0.000 2.482 468 C HA 0.772 5.232 4.460 0.001 0.000 0.317 468 C C -0.756 174.146 174.990 -0.145 0.000 1.197 468 C CA -0.214 58.714 59.018 -0.150 0.000 1.432 468 C CB 1.251 28.936 27.740 -0.092 0.000 2.062 468 C HN 1.002 nan 8.230 nan 0.000 0.471 469 Q N 5.015 124.678 119.800 -0.227 0.000 2.292 469 Q HA 0.715 5.056 4.340 0.001 0.000 0.270 469 Q C -1.764 174.135 176.000 -0.168 0.000 1.024 469 Q CA -0.449 55.250 55.803 -0.172 0.000 0.768 469 Q CB 1.281 29.939 28.738 -0.133 0.000 1.250 469 Q HN 0.823 nan 8.270 nan 0.000 0.447 470 L N 3.665 124.780 121.223 -0.179 0.000 2.346 470 L HA 0.770 5.111 4.340 0.001 0.000 0.274 470 L C -0.598 176.253 176.870 -0.033 0.000 1.007 470 L CA -1.263 53.516 54.840 -0.103 0.000 0.818 470 L CB 1.892 43.902 42.059 -0.082 0.000 1.284 470 L HN 0.413 nan 8.230 nan 0.000 0.424 471 V N -0.966 119.003 119.914 0.093 0.000 2.588 471 V HA 0.503 4.624 4.120 0.001 0.000 0.304 471 V C -0.295 175.902 176.094 0.170 0.000 1.042 471 V CA -0.810 61.569 62.300 0.132 0.000 0.877 471 V CB 1.367 33.221 31.823 0.051 0.000 0.996 471 V HN 0.951 nan 8.190 nan 0.000 0.425 472 N N 0.710 119.510 118.700 0.167 0.000 2.725 472 N HA -0.152 4.588 4.740 0.001 0.000 0.256 472 N C -0.249 175.194 175.510 -0.111 0.000 1.087 472 N CA 0.409 53.464 53.050 0.008 0.000 0.690 472 N CB -0.447 38.042 38.487 0.005 0.000 0.891 472 N HN 0.927 nan 8.380 nan 0.000 0.553 473 K N 1.906 122.050 120.400 -0.426 0.000 2.440 473 K HA -0.006 4.315 4.320 0.001 0.000 0.275 473 K C 0.064 176.462 176.600 -0.337 0.000 1.082 473 K CA 1.045 56.953 56.287 -0.632 0.000 1.135 473 K CB 0.302 31.995 32.500 -1.345 0.000 0.864 473 K HN 0.259 nan 8.250 nan 0.000 0.479 474 M N 2.984 122.452 119.600 -0.221 0.000 2.528 474 M HA 0.192 4.673 4.480 0.001 0.000 0.318 474 M C 0.600 176.806 176.300 -0.157 0.000 1.195 474 M CA -0.445 54.759 55.300 -0.159 0.000 1.000 474 M CB 1.646 34.181 32.600 -0.110 0.000 1.615 474 M HN 0.603 nan 8.290 nan 0.000 0.469 475 E N 1.749 121.871 120.200 -0.129 0.000 2.364 475 E HA 0.030 4.381 4.350 0.001 0.000 0.270 475 E C -0.386 176.154 176.600 -0.101 0.000 1.398 475 E CA 0.013 56.341 56.400 -0.120 0.000 1.721 475 E CB 0.256 29.889 29.700 -0.112 0.000 1.525 475 E HN 0.631 nan 8.360 nan 0.000 0.446 476 E N 1.560 121.697 120.200 -0.104 0.000 2.773 476 E HA -0.037 4.313 4.350 0.001 0.000 0.302 476 E C 0.401 176.955 176.600 -0.077 0.000 1.574 476 E CA -0.164 56.184 56.400 -0.088 0.000 1.775 476 E CB -0.101 29.544 29.700 -0.091 0.000 1.413 476 E HN 0.394 nan 8.360 nan 0.000 0.471 477 N N -0.184 118.474 118.700 -0.070 0.000 2.069 477 N HA -0.114 4.626 4.740 0.001 0.000 0.191 477 N C 1.321 176.801 175.510 -0.051 0.000 1.031 477 N CA 1.817 54.834 53.050 -0.056 0.000 0.852 477 N CB 0.198 38.654 38.487 -0.052 0.000 1.018 477 N HN 0.131 nan 8.380 nan 0.000 0.423 478 T N -2.356 112.164 114.554 -0.056 0.000 3.046 478 T HA 0.308 4.658 4.350 0.001 0.000 0.242 478 T C 1.096 175.767 174.700 -0.048 0.000 1.018 478 T CA 0.722 62.792 62.100 -0.049 0.000 1.131 478 T CB 0.226 69.062 68.868 -0.053 0.000 0.904 478 T HN 0.381 nan 8.240 nan 0.000 0.459 479 G N 1.801 110.567 108.800 -0.057 0.000 2.195 479 G HA2 -0.224 3.737 3.960 0.001 0.000 0.246 479 G HA3 -0.224 3.737 3.960 0.001 0.000 0.246 479 G C 0.227 175.092 174.900 -0.058 0.000 0.984 479 G CA 0.077 45.145 45.100 -0.054 0.000 0.633 479 G HN 0.496 nan 8.290 nan 0.000 0.525 480 K N 1.356 121.718 120.400 -0.063 0.000 2.472 480 K HA 0.357 4.677 4.320 0.001 0.000 0.280 480 K C 0.800 177.349 176.600 -0.085 0.000 1.028 480 K CA 0.039 56.286 56.287 -0.067 0.000 1.045 480 K CB 0.454 32.913 32.500 -0.068 0.000 0.902 480 K HN 0.101 nan 8.250 nan 0.000 0.478 481 V N 4.332 124.199 119.914 -0.078 0.000 3.083 481 V HA 0.327 4.447 4.120 0.001 0.000 0.306 481 V C 0.190 176.218 176.094 -0.110 0.000 1.077 481 V CA -0.083 62.158 62.300 -0.098 0.000 1.073 481 V CB 1.325 33.105 31.823 -0.070 0.000 1.081 481 V HN 0.880 nan 8.190 nan 0.000 0.474 482 K N 2.717 123.029 120.400 -0.147 0.000 2.712 482 K HA 0.288 4.608 4.320 0.001 0.000 0.274 482 K C -3.197 173.262 176.600 -0.235 0.000 1.025 482 K CA -1.124 55.062 56.287 -0.168 0.000 0.904 482 K CB 2.212 34.605 32.500 -0.179 0.000 1.392 482 K HN 0.337 nan 8.250 nan 0.000 0.392 483 P HA 0.176 nan 4.420 nan 0.000 0.272 483 P C -0.619 176.536 177.300 -0.241 0.000 1.230 483 P CA -0.115 62.910 63.100 -0.124 0.000 0.788 483 P CB 0.221 31.903 31.700 -0.031 0.000 0.949 484 F N 1.239 121.177 119.950 -0.020 0.000 2.418 484 F HA 0.251 4.778 4.527 0.001 0.000 0.341 484 F C 1.380 177.181 175.800 0.001 0.000 1.120 484 F CA 0.578 58.573 58.000 -0.008 0.000 1.232 484 F CB 0.187 39.186 39.000 -0.003 0.000 1.175 484 F HN 0.358 nan 8.300 nan 0.000 0.569 485 N N 0.184 118.987 118.700 0.172 0.000 2.966 485 N HA 0.383 5.123 4.740 0.001 0.000 0.314 485 N C 0.541 176.126 175.510 0.125 0.000 1.397 485 N CA -1.086 52.032 53.050 0.113 0.000 0.776 485 N CB 0.529 39.053 38.487 0.061 0.000 1.576 485 N HN 0.457 nan 8.380 nan 0.000 0.592 486 R N -0.002 120.553 120.500 0.092 0.000 2.113 486 R HA -0.221 4.120 4.340 0.001 0.000 0.244 486 R C 1.535 177.901 176.300 0.111 0.000 1.142 486 R CA 1.954 58.106 56.100 0.087 0.000 0.953 486 R CB -0.550 29.790 30.300 0.066 0.000 0.860 486 R HN 0.745 nan 8.270 nan 0.000 0.438 487 N N -0.188 118.585 118.700 0.122 0.000 2.060 487 N HA -0.211 4.529 4.740 0.001 0.000 0.195 487 N C 0.803 176.429 175.510 0.195 0.000 1.028 487 N CA 2.068 55.212 53.050 0.156 0.000 0.861 487 N CB -0.155 38.425 38.487 0.155 0.000 1.029 487 N HN 0.327 nan 8.380 nan 0.000 0.428 488 D N 0.468 120.986 120.400 0.197 0.000 2.149 488 D HA -0.092 4.549 4.640 0.001 0.000 0.201 488 D C 1.717 178.148 176.300 0.220 0.000 0.972 488 D CA 0.867 55.018 54.000 0.253 0.000 0.835 488 D CB -0.339 40.677 40.800 0.359 0.000 0.966 488 D HN 0.457 nan 8.370 nan 0.000 0.476 489 E N 0.508 120.802 120.200 0.157 0.000 2.051 489 E HA -0.158 4.192 4.350 0.001 0.000 0.192 489 E C 2.198 178.852 176.600 0.089 0.000 0.991 489 E CA 0.780 57.236 56.400 0.093 0.000 0.799 489 E CB 0.061 29.799 29.700 0.064 0.000 0.748 489 E HN 0.203 nan 8.360 nan 0.000 0.449 490 Q N -0.012 119.850 119.800 0.103 0.000 2.030 490 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 490 Q C 2.161 178.195 176.000 0.056 0.000 0.986 490 Q CA 1.268 57.114 55.803 0.071 0.000 0.843 490 Q CB -0.484 28.308 28.738 0.089 0.000 0.904 490 Q HN 0.308 nan 8.270 nan 0.000 0.420 491 F N 0.843 120.810 119.950 0.028 0.000 2.161 491 F HA -0.240 4.287 4.527 0.001 0.000 0.300 491 F C 2.057 177.870 175.800 0.022 0.000 1.089 491 F CA 0.972 58.968 58.000 -0.007 0.000 1.282 491 F CB -0.075 38.913 39.000 -0.020 0.000 1.010 491 F HN 0.066 nan 8.300 nan 0.000 0.485 492 L N 0.670 121.991 121.223 0.165 0.000 2.068 492 L HA -0.055 4.285 4.340 0.001 0.000 0.204 492 L C 2.313 179.194 176.870 0.019 0.000 1.076 492 L CA 1.947 56.873 54.840 0.143 0.000 0.753 492 L CB -1.145 40.993 42.059 0.133 0.000 0.910 492 L HN 0.243 nan 8.230 nan 0.000 0.439 493 E N -0.368 119.825 120.200 -0.011 0.000 2.236 493 E HA -0.307 4.043 4.350 0.001 0.000 0.205 493 E C 1.918 178.452 176.600 -0.110 0.000 1.028 493 E CA 1.912 58.276 56.400 -0.060 0.000 0.827 493 E CB -0.133 29.532 29.700 -0.059 0.000 0.735 493 E HN 0.590 nan 8.360 nan 0.000 0.470 494 A N -0.553 122.189 122.820 -0.129 0.000 1.887 494 A HA 0.007 4.327 4.320 0.001 0.000 0.212 494 A C 1.957 179.509 177.584 -0.053 0.000 1.198 494 A CA 0.780 52.748 52.037 -0.116 0.000 0.628 494 A CB -0.682 18.250 19.000 -0.114 0.000 0.847 494 A HN 0.405 nan 8.150 nan 0.000 0.449 495 F N 0.343 120.126 119.950 -0.279 0.000 2.293 495 F HA -0.075 4.452 4.527 0.001 0.000 0.300 495 F C 2.266 178.025 175.800 -0.068 0.000 1.086 495 F CA 0.910 58.838 58.000 -0.119 0.000 1.375 495 F CB -0.163 38.766 39.000 -0.118 0.000 1.045 495 F HN 0.043 nan 8.300 nan 0.000 0.516 496 V N 0.024 119.916 119.914 -0.036 0.000 2.490 496 V HA -0.292 3.829 4.120 0.001 0.000 0.250 496 V C 2.299 178.285 176.094 -0.180 0.000 1.061 496 V CA 1.730 63.969 62.300 -0.101 0.000 1.064 496 V CB -0.425 31.359 31.823 -0.064 0.000 0.670 496 V HN 0.266 nan 8.190 nan 0.000 0.461 497 I N -0.950 119.464 120.570 -0.260 0.000 2.142 497 I HA -0.268 3.903 4.170 0.001 0.000 0.240 497 I C 2.170 178.072 176.117 -0.359 0.000 1.078 497 I CA 2.019 63.107 61.300 -0.354 0.000 1.343 497 I CB -0.413 37.282 38.000 -0.509 0.000 1.046 497 I HN 0.243 nan 8.210 nan 0.000 0.405 498 F N -0.227 119.675 119.950 -0.079 0.000 2.186 498 F HA -0.215 4.312 4.527 0.001 0.000 0.299 498 F C 2.726 178.332 175.800 -0.324 0.000 1.090 498 F CA 0.782 58.731 58.000 -0.084 0.000 1.307 498 F CB -0.907 37.986 39.000 -0.178 0.000 1.019 498 F HN 0.173 nan 8.300 nan 0.000 0.489 499 C N 0.523 119.643 119.300 -0.300 0.000 2.386 499 C HA -0.196 4.264 4.460 0.001 0.000 0.279 499 C C 3.129 178.024 174.990 -0.158 0.000 1.208 499 C CA 1.284 60.129 59.018 -0.287 0.000 1.747 499 C CB -1.668 25.924 27.740 -0.246 0.000 2.046 499 C HN 0.720 nan 8.230 nan 0.000 0.453 500 G N 0.727 109.460 108.800 -0.111 0.000 2.864 500 G HA2 -0.363 3.598 3.960 0.001 0.000 0.250 500 G HA3 -0.363 3.598 3.960 0.001 0.000 0.250 500 G C 1.335 176.230 174.900 -0.008 0.000 1.154 500 G CA 1.832 46.899 45.100 -0.055 0.000 0.755 500 G HN 0.584 nan 8.290 nan 0.000 0.697 501 L N 0.951 122.210 121.223 0.061 0.000 2.093 501 L HA 0.030 4.371 4.340 0.001 0.000 0.208 501 L C 3.291 180.278 176.870 0.195 0.000 1.085 501 L CA 1.041 55.987 54.840 0.176 0.000 0.755 501 L CB -0.890 41.375 42.059 0.343 0.000 0.904 501 L HN 0.428 nan 8.230 nan 0.000 0.435 502 G N 0.497 109.324 108.800 0.046 0.000 2.459 502 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 502 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 502 G C 1.599 176.466 174.900 -0.054 0.000 1.183 502 G CA 0.835 45.853 45.100 -0.136 0.000 0.776 502 G HN 0.258 nan 8.290 nan 0.000 0.552 503 I N 0.950 121.481 120.570 -0.065 0.000 2.252 503 I HA -0.192 3.978 4.170 0.001 0.000 0.245 503 I C 3.002 179.128 176.117 0.015 0.000 1.102 503 I CA 1.705 62.986 61.300 -0.033 0.000 1.385 503 I CB -0.159 37.818 38.000 -0.038 0.000 1.064 503 I HN 0.388 nan 8.210 nan 0.000 0.414 504 Q N 0.491 120.308 119.800 0.029 0.000 2.436 504 Q HA -0.145 4.195 4.340 0.001 0.000 0.209 504 Q C 1.348 177.385 176.000 0.062 0.000 0.965 504 Q CA 1.446 57.275 55.803 0.044 0.000 0.910 504 Q CB -0.124 28.638 28.738 0.040 0.000 0.980 504 Q HN 0.490 nan 8.270 nan 0.000 0.491 505 N N -0.470 118.275 118.700 0.076 0.000 2.402 505 N HA 0.001 4.742 4.740 0.001 0.000 0.174 505 N C 1.244 176.816 175.510 0.104 0.000 1.027 505 N CA 1.284 54.389 53.050 0.093 0.000 0.891 505 N CB 0.255 38.810 38.487 0.113 0.000 1.016 505 N HN 0.139 nan 8.380 nan 0.000 0.439 506 T N 0.817 115.417 114.554 0.077 0.000 2.684 506 T HA -0.168 4.182 4.350 0.001 0.000 0.267 506 T C 1.689 176.470 174.700 0.136 0.000 1.036 506 T CA 1.226 63.380 62.100 0.089 0.000 1.148 506 T CB -0.262 68.629 68.868 0.037 0.000 0.863 506 T HN 0.279 nan 8.240 nan 0.000 0.436 507 Q N 0.155 120.011 119.800 0.094 0.000 2.061 507 Q HA -0.054 4.286 4.340 0.001 0.000 0.204 507 Q C 2.480 178.533 176.000 0.088 0.000 0.984 507 Q CA 1.287 57.141 55.803 0.085 0.000 0.846 507 Q CB -0.236 28.540 28.738 0.063 0.000 0.902 507 Q HN 0.448 nan 8.270 nan 0.000 0.421 508 M N -0.847 118.808 119.600 0.091 0.000 2.213 508 M HA -0.189 4.291 4.480 0.001 0.000 0.263 508 M C 1.993 178.345 176.300 0.087 0.000 1.062 508 M CA 1.268 56.614 55.300 0.076 0.000 1.105 508 M CB -0.411 32.233 32.600 0.074 0.000 1.385 508 M HN 0.290 nan 8.290 nan 0.000 0.417 509 Y N 1.391 121.706 120.300 0.024 0.000 2.163 509 Y HA -0.187 4.364 4.550 0.001 0.000 0.288 509 Y C 2.087 178.000 175.900 0.022 0.000 1.136 509 Y CA 1.766 59.879 58.100 0.022 0.000 1.147 509 Y CB -0.167 38.308 38.460 0.024 0.000 0.987 509 Y HN 0.246 nan 8.280 nan 0.000 0.509 510 E N -0.523 119.741 120.200 0.106 0.000 2.418 510 E HA -0.087 4.263 4.350 0.001 0.000 0.197 510 E C 1.965 178.552 176.600 -0.022 0.000 1.026 510 E CA 0.493 56.918 56.400 0.041 0.000 0.862 510 E CB -0.095 29.669 29.700 0.106 0.000 0.799 510 E HN 0.554 nan 8.360 nan 0.000 0.518 511 A N 0.352 123.158 122.820 -0.023 0.000 2.123 511 A HA -0.004 4.316 4.320 0.001 0.000 0.214 511 A C 2.154 179.702 177.584 -0.059 0.000 1.152 511 A CA 0.393 52.416 52.037 -0.024 0.000 0.728 511 A CB 0.179 19.179 19.000 -0.001 0.000 0.814 511 A HN 0.061 nan 8.150 nan 0.000 0.464 512 V N -0.949 118.893 119.914 -0.121 0.000 2.391 512 V HA -0.112 4.009 4.120 0.001 0.000 0.237 512 V C 2.033 178.036 176.094 -0.153 0.000 1.046 512 V CA 1.467 63.682 62.300 -0.141 0.000 1.053 512 V CB -0.895 30.816 31.823 -0.186 0.000 0.704 512 V HN 0.599 nan 8.190 nan 0.000 0.475 513 E N 0.567 120.621 120.200 -0.244 0.000 2.722 513 E HA -0.374 3.976 4.350 0.001 0.000 0.245 513 E C 2.121 178.674 176.600 -0.078 0.000 1.004 513 E CA 2.794 59.095 56.400 -0.164 0.000 1.405 513 E CB -0.322 29.289 29.700 -0.147 0.000 1.325 513 E HN 0.387 nan 8.360 nan 0.000 0.479 514 R N -1.503 118.962 120.500 -0.057 0.000 2.362 514 R HA 0.317 4.658 4.340 0.001 0.000 0.227 514 R C 0.989 177.275 176.300 -0.023 0.000 0.905 514 R CA 0.530 56.615 56.100 -0.025 0.000 1.067 514 R CB 0.532 30.827 30.300 -0.007 0.000 1.078 514 R HN 0.236 nan 8.270 nan 0.000 0.516 515 A N -0.224 122.575 122.820 -0.035 0.000 2.307 515 A HA 0.117 4.438 4.320 0.001 0.000 0.218 515 A C 1.490 179.057 177.584 -0.027 0.000 1.228 515 A CA 0.138 52.159 52.037 -0.027 0.000 0.857 515 A CB 0.104 19.087 19.000 -0.029 0.000 0.897 515 A HN 0.194 nan 8.150 nan 0.000 0.495 516 M N -2.005 117.576 119.600 -0.032 0.000 2.470 516 M HA 0.276 4.757 4.480 0.001 0.000 0.262 516 M C 1.454 177.743 176.300 -0.018 0.000 1.211 516 M CA 0.720 56.003 55.300 -0.028 0.000 1.125 516 M CB 0.725 33.301 32.600 -0.041 0.000 1.480 516 M HN 0.334 nan 8.290 nan 0.000 0.541 517 A N -0.365 122.445 122.820 -0.015 0.000 2.415 517 A HA 0.162 4.482 4.320 0.001 0.000 0.248 517 A C 1.457 179.039 177.584 -0.004 0.000 1.299 517 A CA 0.129 52.163 52.037 -0.007 0.000 0.899 517 A CB -0.284 18.714 19.000 -0.002 0.000 0.997 517 A HN 0.334 nan 8.150 nan 0.000 0.506 518 K N -0.789 119.608 120.400 -0.006 0.000 2.323 518 K HA 0.062 4.383 4.320 0.001 0.000 0.197 518 K C 1.686 178.283 176.600 -0.004 0.000 1.043 518 K CA 0.014 56.298 56.287 -0.004 0.000 0.997 518 K CB 0.105 32.602 32.500 -0.005 0.000 0.807 518 K HN 0.215 nan 8.250 nan 0.000 0.497 519 R N 1.554 122.050 120.500 -0.006 0.000 2.417 519 R HA -0.033 4.307 4.340 0.001 0.000 0.220 519 R C -0.093 176.205 176.300 -0.003 0.000 1.128 519 R CA 0.890 56.987 56.100 -0.005 0.000 1.048 519 R CB -0.566 29.730 30.300 -0.007 0.000 0.835 519 R HN 0.247 nan 8.270 nan 0.000 0.483 520 N N 0.000 118.699 118.700 -0.002 0.000 1.763 520 N HA 0.000 4.741 4.740 0.001 0.000 0.220 520 N CA 0.000 53.050 53.050 0.000 0.000 0.885 520 N CB 0.000 38.488 38.487 0.001 0.000 1.341 520 N HN 0.000 nan 8.380 nan 0.000 0.667